# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003

data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

loop_
_publ_author_name
'Harry Anderson'
'Alexander Krivokapic'

_publ_contact_author_name        'Dr Harry Anderson'
_publ_contact_author_address     
;
Department of Chemistry
University of Oxford
Dyson Perrins Laboratory
South Parks Road
Oxford
OX1 3QY
UNITED KINGDOM
;

_publ_contact_author_email       HARRY.ANDERSON@CHEM.OX.AC.UK

_publ_section_title              
;
Synthesis and crystal structure of a
meso-trialkynyl-[28]hexaphyrin
;

data_compound_Porphyrin
_database_code_CSD               212654

_chemical_name_systematic        # IUPAC name, in full
;
?
;
_chemical_melting_point          'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type           full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary     direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens   geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment    noref
#****************************************************************************
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al 2001)
;
_computing_molecular_graphics    
;
CAMERON (Watkin et al 1996)
;
#=============================================================

_cell_length_a                   13.7851(3)
_cell_angle_alpha                90
_cell_length_b                   17.4951(4)
_cell_angle_beta                 102.9007(15)
_cell_length_c                   17.3777(4)
_cell_angle_gamma                90
_cell_volume                     4085.22(16)

_symmetry_cell_setting           'Monoclinic '
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

_chemical_absolute_configuration .

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Si  ' 0.0720 0.0710 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            2
_chemical_formula_sum            ' C96 H94 Cl2 N4 Si2 '
_chemical_formula_moiety         ' C96 H94 Cl2 N4 Si2 '

_chemical_compound_source        
;
?
;
_chemical_formula_weight         1430.91

_cell_measurement_reflns_used    7626
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       ' block '
_exptl_crystal_colour            ' green '
_exptl_crystal_size_min          0.29
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.40

_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1520.000
_exptl_absorpt_coefficient_mu    0.157
# Sheldrick geometric definitions 0.95 0.96

_diffrn_measurement_device_type  
;
Enraf Nonius Kappa CCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction        
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution    
;
SIR92 (Altomare et al, 1994)
;
_diffrn_measurement_method       ω
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.96

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150
_diffrn_reflns_number            9548
_reflns_number_total             9262
_diffrn_reflns_av_R_equivalents  0.03
# Number of reflections with Friedels Law is 9262
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 9370

_diffrn_reflns_theta_min         3.159
_diffrn_reflns_theta_max         27.484
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        24.736
_diffrn_measured_fraction_theta_full 0.990

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_refine_diff_density_min         -0.51
_refine_diff_density_max         0.57

_refine_ls_number_reflns         6286
_refine_ls_number_parameters     479

#_refine_ls_R_factor_ref 0.0614
_refine_ls_wR_factor_ref         0.0749
_refine_ls_goodness_of_fit_ref   1.1072

#_reflns_number_all 9262
_refine_ls_R_factor_all          0.0907
_refine_ls_wR_factor_all         0.0981

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.50u(I)
_reflns_number_gt                6298
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_gt          0.0750

_refine_ls_shift/su_max          0.039389
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

8.43 4.35 6.29 2.37
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

## -------------------REFERENCES ----------------------##
## Insert your own references - in alphabetic order
_publ_section_references         
;

Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution
of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435

COLLECT Software, Nonius BV 1997-2001)

Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods Enzymol.
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press.

Watkin D.J. (1994),
Acta Cryst, A50, 411-437
Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper
R.I. (2001) CRYSTALS
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
Cl1 Cl 1.02760(6) 0.94268(3) 0.68971(4) 0.0418 1.0000 Uani .
Si1 Si 0.43154(5) 0.45044(4) 0.78887(4) 0.0315 1.0000 Uani .
N1 N 1.10892(12) 0.5787(1) 0.99396(9) 0.0184 1.0000 Uani .
N2 N 0.90027(12) 0.56078(9) 0.9174(1) 0.0181 1.0000 Uani .
C1 C 1.20440(15) 0.57789(12) 1.03693(12) 0.0206 1.0000 Uani .
C2 C 1.25691(16) 0.64262(13) 1.01519(13) 0.0270 1.0000 Uani .
C3 C 1.19139(16) 0.68176(12) 0.95910(13) 0.0258 1.0000 Uani .
C4 C 1.09795(15) 0.64172(11) 0.94558(12) 0.0196 1.0000 Uani .
C5 C 1.01130(15) 0.66364(11) 0.89159(12) 0.0194 1.0000 Uani .
C6 C 0.92004(15) 0.62556(11) 0.87871(11) 0.0194 1.0000 Uani .
C7 C 0.83262(16) 0.64722(13) 0.82087(13) 0.0269 1.0000 Uani .
C8 C 0.76095(16) 0.59554(14) 0.82475(13) 0.0286 1.0000 Uani .
C9 C 0.80405(15) 0.54130(12) 0.88511(12) 0.0209 1.0000 Uani .
C10 C 0.75365(15) 0.47712(12) 0.90606(12) 0.0208 1.0000 Uani .
C11 C 0.65154(16) 0.46753(13) 0.86682(13) 0.0257 1.0000 Uani .
C12 C 0.56544(17) 0.45923(14) 0.83419(14) 0.0309 1.0000 Uani .
C13 C 0.4048(2) 0.5193(2) 0.7032(2) 0.0547 1.0000 Uani .
C14 C 0.4705(3) 0.5024(3) 0.6453(3) 0.0867 1.0000 Uani .
C15 C 0.4156(3) 0.6024(2) 0.7308(3) 0.0889 1.0000 Uani .
C16 C 0.3655(2) 0.4770(2) 0.8698(2) 0.0518 1.0000 Uani .
C17 C 0.2526(2) 0.4840(3) 0.8406(3) 0.0724 1.0000 Uani .
C19 C 0.4091(2) 0.35026(17) 0.7516(2) 0.0458 1.0000 Uani .
C20 C 0.3011(3) 0.3356(2) 0.7101(3) 0.0839 1.0000 Uani .
C21 C 0.4454(4) 0.2893(2) 0.8129(3) 0.0848 1.0000 Uani .
C22 C 1.01719(15) 0.73353(11) 0.84254(12) 0.0199 1.0000 Uani .
C23 C 0.98789(15) 0.80493(12) 0.86682(12) 0.0213 1.0000 Uani .
C24 C 0.95501(17) 0.81391(13) 0.93872(13) 0.0276 1.0000 Uani .
C25 C 0.9288(2) 0.88381(15) 0.96180(15) 0.0359 1.0000 Uani .
C26 C 0.9325(2) 0.94926(14) 0.91480(16) 0.0379 1.0000 Uani .
C27 C 0.96272(19) 0.94370(13) 0.84553(15) 0.0327 1.0000 Uani .
C28 C 0.99103(16) 0.87156(12) 0.81869(13) 0.0238 1.0000 Uani .
C29 C 1.02398(17) 0.86289(12) 0.74866(13) 0.0266 1.0000 Uani .
C30 C 1.05666(17) 0.79272(13) 0.72475(13) 0.0260 1.0000 Uani .
C31 C 1.0940(2) 0.78421(15) 0.65468(14) 0.0350 1.0000 Uani .
C32 C 1.1263(2) 0.71503(16) 0.63449(15) 0.0399 1.0000 Uani .
C33 C 1.1226(2) 0.64996(14) 0.68194(15) 0.0358 1.0000 Uani .
C34 C 1.08641(18) 0.65547(13) 0.74867(13) 0.0280 1.0000 Uani .
C35 C 1.05295(16) 0.72693(12) 0.77320(12) 0.0228 1.0000 Uani .
C36 C 0.2885(3) 0.6178(2) 0.4425(3) 0.1033 1.0000 Uani .
C37 C 0.2661(3) 0.6098(3) 0.3608(4) 0.1708 1.0000 Uani .
C38 C 0.3117(6) 0.6545(5) 0.3164(3) 0.2745 1.0000 Uani .
C39 C 0.3800(5) 0.7076(4) 0.3521(5) 0.2291 1.0000 Uani .
C40 C 0.4022(3) 0.7155(2) 0.4325(5) 0.1461 1.0000 Uani .
C41 C 0.3565(3) 0.6707(2) 0.4773(3) 0.0967 1.0000 Uani .
C42 C 0.2370(4) 0.5680(3) 0.4891(5) 0.1784 1.0000 Uani .
C43 C 0.1898(4) 0.2266(4) 0.4350(3) 0.1616 1.0000 Uani .
C44 C 0.1798(3) 0.2887(3) 0.3858(2) 0.0982 1.0000 Uani .
C45 C 0.2469(5) 0.3479(3) 0.3974(4) 0.1759 1.0000 Uani .
C46 C 0.3266(4) 0.3452(5) 0.4601(5) 0.2722 1.0000 Uani .
C47 C 0.3375(4) 0.2823(7) 0.5106(4) 0.3122 1.0000 Uani .
C48 C 0.2681(6) 0.2229(5) 0.4974(3) 0.3139 1.0000 Uani .
C181 C 0.3964(5) 0.4304(4) 0.9450(4) 0.0658 0.600(11) Uani .
C182 C 0.4090(8) 0.5409(7) 0.9145(7) 0.0805 0.400(11) Uani .
H1 H 1.0562 0.5403 0.9970 0.0220 1.0000 Uiso .
H21 H 1.3282 0.6562 1.0372 0.0318 1.0000 Uiso .
H31 H 1.2055 0.7296 0.9321 0.0306 1.0000 Uiso .
H71 H 0.8260 0.6922 0.7845 0.0316 1.0000 Uiso .
H81 H 0.6914 0.5951 0.7920 0.0332 1.0000 Uiso .
H131 H 0.3338 0.5118 0.6751 0.0610 1.0000 Uiso .
H141 H 0.4550 0.5396 0.6005 0.1030 1.0000 Uiso .
H142 H 0.5420 0.5074 0.6729 0.1030 1.0000 Uiso .
H143 H 0.4574 0.4492 0.6245 0.1030 1.0000 Uiso .
H151 H 0.4009 0.6371 0.6839 0.0993 1.0000 Uiso .
H152 H 0.4851 0.6115 0.7614 0.0993 1.0000 Uiso .
H153 H 0.3678 0.6130 0.7651 0.0993 1.0000 Uiso .
H171 H 0.2221 0.4980 0.8857 0.0872 1.0000 Uiso .
H172 H 0.2372 0.5245 0.7991 0.0872 1.0000 Uiso .
H173 H 0.2248 0.4341 0.8178 0.0872 1.0000 Uiso .
H191 H 0.4511 0.3459 0.7117 0.0555 1.0000 Uiso .
H201 H 0.2936 0.2813 0.6915 0.0987 1.0000 Uiso .
H202 H 0.2571 0.3450 0.7477 0.0987 1.0000 Uiso .
H203 H 0.2819 0.3707 0.6638 0.0987 1.0000 Uiso .
H211 H 0.4307 0.2377 0.7883 0.1025 1.0000 Uiso .
H212 H 0.4108 0.2950 0.8573 0.1025 1.0000 Uiso .
H213 H 0.5188 0.2949 0.8335 0.1025 1.0000 Uiso .
H241 H 0.9512 0.7682 0.9725 0.0334 1.0000 Uiso .
H251 H 0.9066 0.8890 1.0126 0.0444 1.0000 Uiso .
H261 H 0.9128 1.0001 0.9326 0.0460 1.0000 Uiso .
H271 H 0.9651 0.9906 0.8131 0.0395 1.0000 Uiso .
H311 H 1.0965 0.8296 0.6202 0.0435 1.0000 Uiso .
H321 H 1.1529 0.7102 0.5856 0.0501 1.0000 Uiso .
H331 H 1.1467 0.5995 0.6665 0.0447 1.0000 Uiso .
H341 H 1.0832 0.6087 0.7810 0.0341 1.0000 Uiso .
H371 H 0.2162 0.5709 0.3350 0.2027 1.0000 Uiso .
H381 H 0.2957 0.6489 0.2577 0.3231 1.0000 Uiso .
H391 H 0.4140 0.7407 0.3193 0.2972 1.0000 Uiso .
H401 H 0.4521 0.7544 0.4583 0.1832 1.0000 Uiso .
H411 H 0.3728 0.6765 0.5360 0.1173 1.0000 Uiso .
H421 H 0.2604 0.5801 0.5465 0.2145 1.0000 Uiso .
H422 H 0.1636 0.5767 0.4727 0.2145 1.0000 Uiso .
H423 H 0.2521 0.5133 0.4797 0.2145 1.0000 Uiso .
H431 H 0.1397 0.1844 0.4248 0.1977 1.0000 Uiso .
H441 H 0.1215 0.2910 0.3398 0.1183 1.0000 Uiso .
H451 H 0.2375 0.3924 0.3603 0.2203 1.0000 Uiso .
H461 H 0.3764 0.3877 0.4697 0.3335 1.0000 Uiso .
H471 H 0.3956 0.2797 0.5568 0.3712 1.0000 Uiso .
H481 H 0.2764 0.1780 0.5339 0.3850 1.0000 Uiso .
H1811 H 0.3581 0.4481 0.9843 0.0816 0.5995 Uiso .
H1812 H 0.4692 0.4374 0.9674 0.0816 0.5995 Uiso .
H1813 H 0.3821 0.3752 0.9329 0.0816 0.5995 Uiso .
H1821 H 0.3716 0.5525 0.9562 0.0990 0.4005 Uiso .
H1822 H 0.4799 0.5292 0.9399 0.0990 0.4005 Uiso .
H1823 H 0.4062 0.5861 0.8789 0.0990 0.4005 Uiso .
_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . C29 . 1.739(2) yes
Si1 . C12 . 1.844(2) yes
Si1 . C13 . 1.887(3) yes
Si1 . C16 . 1.897(3) yes
Si1 . C19 . 1.870(3) yes
N1 . C1 . 1.361(3) yes
N1 . C4 . 1.374(2) yes
N1 . H1 . 1.000 no
N2 . C6 . 1.376(2) yes
N2 . C9 . 1.363(3) yes
C1 . C2 . 1.439(3) yes
C1 . C10 2_767 1.409(3) yes
C2 . C3 . 1.357(3) yes
C2 . H21 . 1.000 no
C3 . C4 . 1.439(3) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.398(3) yes
C5 . C6 . 1.397(3) yes
C5 . C22 . 1.503(3) yes
C6 . C7 . 1.437(3) yes
C7 . C8 . 1.352(3) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.441(3) yes
C8 . H81 . 1.000 no
C9 . C10 . 1.410(3) yes
C10 . C11 . 1.430(3) yes
C11 . C12 . 1.204(3) yes
C13 . C14 . 1.525(6) yes
C13 . C15 . 1.527(6) yes
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.000 no
C16 . C17 . 1.530(4) yes
C16 . C181 . 1.517(8) yes
C16 . C182 . 1.415(13) yes
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C19 . C20 . 1.525(4) yes
C19 . C21 . 1.511(5) yes
C19 . H191 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . C23 . 1.406(3) yes
C22 . C35 . 1.405(3) yes
C23 . C24 . 1.430(3) yes
C23 . C28 . 1.441(3) yes
C24 . C25 . 1.361(3) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.414(4) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.362(4) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.430(3) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.399(3) yes
C29 . C30 . 1.402(3) yes
C30 . C31 . 1.432(3) yes
C30 . C35 . 1.434(3) yes
C31 . C32 . 1.362(4) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.413(4) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.364(3) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.430(3) yes
C34 . H341 . 1.000 no
C36 . C37 . 1.391(6) yes
C36 . C41 . 1.359(6) yes
C36 . C42 . 1.475(5) yes
C37 . C38 . 1.349(8) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.368(8) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.369(7) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.355(6) yes
C40 . H401 . 1.000 no
C41 . H411 . 1.000 no
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C42 . H423 . 1.000 no
C43 . C44 . 1.371(6) yes
C43 . C48 . 1.350(7) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.374(7) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.365(7) yes
C45 . H451 . 1.000 no
C46 . C47 . 1.395(8) yes
C46 . H461 . 1.000 no
C47 . C48 . 1.396(8) yes
C47 . H471 . 1.000 no
C48 . H481 . 1.000 no
C181 . H1811 . 1.000 no
C181 . H1812 . 1.000 no
C181 . H1813 . 1.000 no
C182 . H1821 . 1.000 no
C182 . H1822 . 1.000 no
C182 . H1823 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 . Si1 . C13 . 106.51(12) yes
C12 . Si1 . C16 . 105.26(13) yes
C13 . Si1 . C16 . 112.80(16) yes
C12 . Si1 . C19 . 107.34(12) yes
C13 . Si1 . C19 . 109.72(16) yes
C16 . Si1 . C19 . 114.64(15) yes
C1 . N1 . C4 . 107.75(16) yes
C1 . N1 . H1 . 126.127 no
C4 . N1 . H1 . 126.126 no
C6 . N2 . C9 . 106.61(16) yes
N1 . C1 . C2 . 109.23(17) yes
N1 . C1 . C10 2_767 125.98(18) yes
C2 . C1 . C10 2_767 124.78(19) yes
C1 . C2 . C3 . 107.01(18) yes
C1 . C2 . H21 . 126.496 no
C3 . C2 . H21 . 126.496 no
C2 . C3 . C4 . 107.44(18) yes
C2 . C3 . H31 . 126.279 no
C4 . C3 . H31 . 126.279 no
N1 . C4 . C3 . 108.57(17) yes
N1 . C4 . C5 . 126.27(18) yes
C3 . C4 . C5 . 125.16(18) yes
C4 . C5 . C6 . 125.51(18) yes
C4 . C5 . C22 . 117.23(17) yes
C6 . C5 . C22 . 117.25(17) yes
N2 . C6 . C5 . 125.76(18) yes
N2 . C6 . C7 . 109.40(17) yes
C5 . C6 . C7 . 124.82(18) yes
C6 . C7 . C8 . 107.27(18) yes
C6 . C7 . H71 . 126.367 no
C8 . C7 . H71 . 126.367 no
C7 . C8 . C9 . 106.83(18) yes
C7 . C8 . H81 . 126.583 no
C9 . C8 . H81 . 126.583 no
N2 . C9 . C8 . 109.89(17) yes
N2 . C9 . C10 . 125.67(18) yes
C8 . C9 . C10 . 124.44(18) yes
C1 2_767 C10 . C9 . 125.22(18) yes
C1 2_767 C10 . C11 . 117.43(18) yes
C9 . C10 . C11 . 117.35(18) yes
C10 . C11 . C12 . 179.6(2) yes
Si1 . C12 . C11 . 176.4(2) yes
Si1 . C13 . C14 . 110.9(2) yes
Si1 . C13 . C15 . 111.8(3) yes
C14 . C13 . C15 . 111.2(4) yes
Si1 . C13 . H131 . 107.410 no
C14 . C13 . H131 . 108.160 no
C15 . C13 . H131 . 107.144 no
C13 . C14 . H141 . 109.467 no
C13 . C14 . H142 . 109.467 no
H141 . C14 . H142 . 109.475 no
C13 . C14 . H143 . 109.467 no
H141 . C14 . H143 . 109.476 no
H142 . C14 . H143 . 109.476 no
C13 . C15 . H151 . 109.468 no
C13 . C15 . H152 . 109.467 no
H151 . C15 . H152 . 109.476 no
C13 . C15 . H153 . 109.467 no
H151 . C15 . H153 . 109.475 no
H152 . C15 . H153 . 109.475 no
Si1 . C16 . C17 . 113.2(2) yes
Si1 . C16 . C181 . 114.8(3) yes
C17 . C16 . C181 . 113.5(4) yes
Si1 . C16 . C182 . 112.6(5) yes
C17 . C16 . C182 . 113.2(5) yes
C181 . C16 . C182 . 87.1(6) yes
C16 . C17 . H171 . 109.467 no
C16 . C17 . H172 . 109.467 no
H171 . C17 . H172 . 109.476 no
C16 . C17 . H173 . 109.466 no
H171 . C17 . H173 . 109.476 no
H172 . C17 . H173 . 109.475 no
Si1 . C19 . C20 . 113.0(2) yes
Si1 . C19 . C21 . 114.5(3) yes
C20 . C19 . C21 . 110.4(3) yes
Si1 . C19 . H191 . 103.579 no
C20 . C19 . H191 . 108.238 no
C21 . C19 . H191 . 106.501 no
C19 . C20 . H201 . 109.466 no
C19 . C20 . H202 . 109.466 no
H201 . C20 . H202 . 109.475 no
C19 . C20 . H203 . 109.467 no
H201 . C20 . H203 . 109.476 no
H202 . C20 . H203 . 109.477 no
C19 . C21 . H211 . 109.466 no
C19 . C21 . H212 . 109.467 no
H211 . C21 . H212 . 109.476 no
C19 . C21 . H213 . 109.466 no
H211 . C21 . H213 . 109.475 no
H212 . C21 . H213 . 109.476 no
C5 . C22 . C23 . 119.80(17) yes
C5 . C22 . C35 . 119.55(18) yes
C23 . C22 . C35 . 120.64(18) yes
C22 . C23 . C24 . 121.89(18) yes
C22 . C23 . C28 . 119.77(18) yes
C24 . C23 . C28 . 118.34(19) yes
C23 . C24 . C25 . 120.9(2) yes
C23 . C24 . H241 . 119.559 no
C25 . C24 . H241 . 119.560 no
C24 . C25 . C26 . 120.7(2) yes
C24 . C25 . H251 . 119.627 no
C26 . C25 . H251 . 119.628 no
C25 . C26 . C27 . 120.7(2) yes
C25 . C26 . H261 . 119.659 no
C27 . C26 . H261 . 119.659 no
C26 . C27 . C28 . 120.7(2) yes
C26 . C27 . H271 . 119.641 no
C28 . C27 . H271 . 119.641 no
C23 . C28 . C27 . 118.63(19) yes
C23 . C28 . C29 . 118.35(19) yes
C27 . C28 . C29 . 123.01(19) yes
Cl1 . C29 . C28 . 118.88(17) yes
Cl1 . C29 . C30 . 118.35(17) yes
C28 . C29 . C30 . 122.74(19) yes
C29 . C30 . C31 . 122.9(2) yes
C29 . C30 . C35 . 118.2(2) yes
C31 . C30 . C35 . 118.9(2) yes
C30 . C31 . C32 . 120.8(2) yes
C30 . C31 . H311 . 119.612 no
C32 . C31 . H311 . 119.613 no
C31 . C32 . C33 . 120.6(2) yes
C31 . C32 . H321 . 119.704 no
C33 . C32 . H321 . 119.704 no
C32 . C33 . C34 . 120.5(2) yes
C32 . C33 . H331 . 119.774 no
C34 . C33 . H331 . 119.774 no
C33 . C34 . C35 . 121.2(2) yes
C33 . C34 . H341 . 119.386 no
C35 . C34 . H341 . 119.385 no
C22 . C35 . C30 . 120.20(19) yes
C22 . C35 . C34 . 121.72(18) yes
C30 . C35 . C34 . 118.08(19) yes
C37 . C36 . C41 . 119.8(3) yes
C37 . C36 . C42 . 118.4(4) yes
C41 . C36 . C42 . 121.8(5) yes
C36 . C37 . C38 . 120.0(4) yes
C36 . C37 . H371 . 119.996 no
C38 . C37 . H371 . 119.998 no
C37 . C38 . C39 . 119.7(4) yes
C37 . C38 . H381 . 120.150 no
C39 . C38 . H381 . 120.157 no
C38 . C39 . C40 . 120.4(4) yes
C38 . C39 . H391 . 119.808 no
C40 . C39 . H391 . 119.809 no
C39 . C40 . C41 . 120.1(4) yes
C39 . C40 . H401 . 119.969 no
C41 . C40 . H401 . 119.970 no
C36 . C41 . C40 . 120.1(3) yes
C36 . C41 . H411 . 119.954 no
C40 . C41 . H411 . 119.957 no
C36 . C42 . H421 . 109.466 no
C36 . C42 . H422 . 109.469 no
H421 . C42 . H422 . 109.474 no
C36 . C42 . H423 . 109.469 no
H421 . C42 . H423 . 109.473 no
H422 . C42 . H423 . 109.476 no
C44 . C43 . C48 . 119.4(4) yes
C44 . C43 . H431 . 120.318 no
C48 . C43 . H431 . 120.314 no
C43 . C44 . C45 . 122.4(3) yes
C43 . C44 . H441 . 118.812 no
C45 . C44 . H441 . 118.816 no
C44 . C45 . C46 . 119.1(4) yes
C44 . C45 . H451 . 120.432 no
C46 . C45 . H451 . 120.434 no
C45 . C46 . C47 . 118.9(4) yes
C45 . C46 . H461 . 120.520 no
C47 . C46 . H461 . 120.530 no
C46 . C47 . C48 . 120.7(4) yes
C46 . C47 . H471 . 119.637 no
C48 . C47 . H471 . 119.651 no
C43 . C48 . C47 . 119.5(4) yes
C43 . C48 . H481 . 120.272 no
C47 . C48 . H481 . 120.263 no
C16 . C181 . H1811 . 109.466 no
C16 . C181 . H1812 . 109.467 no
H1811 . C181 . H1812 . 109.476 no
C16 . C181 . H1813 . 109.467 no
H1811 . C181 . H1813 . 109.475 no
H1812 . C181 . H1813 . 109.477 no
C16 . C182 . H1821 . 109.493 no
C16 . C182 . H1822 . 109.490 no
H1821 . C182 . H1822 . 109.497 no
C16 . C182 . H1823 . 109.453 no
H1821 . C182 . H1823 . 109.449 no
H1822 . C182 . H1823 . 109.446 no
#===END

data_compound_Hexaphyrin
_database_code_CSD               212655
#==========================================================================

_chemical_name_systematic        # IUPAC name, in full
;
?
;
_chemical_melting_point          'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type           full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary     direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens   geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment    noref
#****************************************************************************
# General computing
#=============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al 2001)
;
_computing_molecular_graphics    
;
CAMERON (Watkin et al 1996)
;
#=============================================================

_cell_length_a                   32.9322(14)
_cell_angle_alpha                90
_cell_length_b                   8.6290(4)
_cell_angle_beta                 99.019(2)
_cell_length_c                   36.665(2)
_cell_angle_gamma                90
_cell_volume                     10290.4(9)

_symmetry_cell_setting           'Monoclinic '
_symmetry_space_group_name_H-M   'P 1 21/a 1 '

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z

_chemical_absolute_configuration .

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Si  ' 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B

_cell_formula_units_Z            4
_chemical_formula_sum            ' C112 H111 Cl3 N6 Si3 '
_chemical_formula_moiety         ' C112 H111 Cl3 N6 Si3 '
_chemical_compound_source        
;
?
;
_chemical_formula_weight         1731.77

_cell_measurement_reflns_used    5765
_cell_measurement_theta_min      3
_cell_measurement_theta_max      21
_cell_measurement_temperature    150

_exptl_crystal_description       ' plate '
_exptl_crystal_colour            ' blue '
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.20

_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             3672.000
_exptl_absorpt_coefficient_mu    0.173
# Sheldrick geometric definitions 0.98 0.99

_diffrn_measurement_device_type  
;
Enraf Nonius Kappa CCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction        
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution    
;
SIR97 (Altomare et al, 1999)
;
_diffrn_measurement_method       ω/2θ
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  0.99

_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00

_diffrn_ambient_temperature      150
_diffrn_reflns_number            13445
_reflns_number_total             8605
_diffrn_reflns_av_R_equivalents  0.04
# Number of reflections with Friedels Law is 8605
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 10949

_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         20.932
_diffrn_measured_fraction_theta_max 0.785

_diffrn_reflns_theta_full        15.751
_diffrn_measured_fraction_theta_full 0.933

_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_reflns_limit_h_min              -31
_reflns_limit_h_max              30
_reflns_limit_k_min              0
_reflns_limit_k_max              8
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_refine_diff_density_min         -0.65
_refine_diff_density_max         1.32

_refine_ls_number_reflns         6813
_refine_ls_number_parameters     1087

#_refine_ls_R_factor_ref 0.1767
_refine_ls_wR_factor_ref         0.1611
_refine_ls_goodness_of_fit_ref   0.9523

#_reflns_number_all 8605
_refine_ls_R_factor_all          0.2122
_refine_ls_wR_factor_all         0.2016

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>1.00u(I)
_reflns_number_gt                6858
_refine_ls_R_factor_gt           0.1833
_refine_ls_wR_factor_gt          0.1626

_refine_ls_shift/su_max          0.043178
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

3.81 2.73 2.71 0.465
;

_vrf_reflt_03_crystals_cif       
;
PROBLEM: Alert A: < 85% complete (theta max?)
RESPONSE: The crystal was of poor quality and gave weak diffraction.
Repeated crystallisation did not improve the quality of the crystals.
;
_vrf_refnr_01_crystals_cif       
;
PROBLEM: Alert B Ratio of reflections to parameters is < 8 for a
RESPONSE: The crystal was of poor quality and gave weak diffraction.
Repeated crystallisation did not improve the quality of the crystals.
;
_vrf_rfacg_01_crystals_cif       
;
PROBLEM: Alert B The value of the R factor is > 0.15
RESPONSE: ...
;
_vrf_thetm_01_crystals_cif       
;
PROBLEM: Alert A The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was of poor quality and gave weak diffraction.
Repeated crystallisation did not improve the quality of the crystals.
;
_vrf_plat_601_crystals_cif       
;
PROBLEM: _A Structure Contains Solvent Accessible VOIDS of     418.00 A**3
RESPONSE: The model for the hexaphyrin leaves unoccupied space with the volume
of 418 A**3. This may be filled with solvent, but no strong peaks
were found in a difference fourier map.

;
_vrf_plat_213_crystals_cif       
;
PROBLEM: _B Atom C30     has ADP max/min Ratio ...........       4.10 oblate
RESPONSE: ...
;
_vrf_plat_732_crystals_cif       
;
PROBLEM: _B Angle   Calc      111(5), Rep   111.3(10) ....       5.00 su-Ratio
RESPONSE: ...
;

_refine_special_details          
;
The crystals of the hexaphyrin free base was of poor quality and very
weakly diffracting. Consequently the R factor obtained after
refinement is moderately large. However the non H-atoms in the hexaphyrin
core are well defined. The following restraints were used:
Si-C(iPr) bond lengths were restrained to 1.87 A (su 0.05 A)
C-C bond lengths in the iPr groups were restrained to 1.54 A
(su 0.05 A). All C-C-C angles in the iPr groups were restrained
to their common mean (su 1 deg). Si-C-C angles were restrained to their
common mean (su 1 deg). The atoms C(58) until C(63) were
refined isotropically because of disorder.
The model for the hexaphyrin leaves unoccupied space with the volume
of 418 A**3. This may be filled with solvent, but no strong peaks
were found in a difference fourier map.

;

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

## -------------------REFERENCES ----------------------##
## Insert your own references - in alphabetic order
_publ_section_references         
;

Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. and Spagna, R. (1999)
SIR97: a new tool for crystal structure determination
and refinement.J. App. Cryst. 32, 115-119

COLLECT Software, Nonius BV 1997-2001)

Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods Enzymol.
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press.

Watkin D.J. (1994),
Acta Cryst, A50, 411-437
Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper
R.I. (2001) CRYSTALS
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
Cl1 Cl 1.17577(12) -0.5704(4) 0.44017(11) 0.0726 1.0000 Uani .
Cl2 Cl 1.23814(14) 0.1620(6) 0.00952(12) 0.1109 1.0000 Uani .
Cl3 Cl 0.78024(11) 0.7747(4) 0.16733(11) 0.0777 1.0000 Uani .
Si1 Si 0.85332(15) 0.0919(6) 0.45724(12) 0.0837 1.0000 Uani .
Si2 Si 1.21555(16) -0.5300(6) 0.28607(13) 0.0911 1.0000 Uani .
Si3 Si 0.9157(2) 0.7296(9) 0.08369(13) 0.1578 1.0000 Uani .
N1 N 0.9919(3) 0.0018(11) 0.3457(2) 0.0393 1.0000 Uani .
N2 N 1.0984(3) -0.1472(11) 0.2956(3) 0.0504 1.0000 Uani .
N3 N 1.1210(3) 0.0382(11) 0.1878(3) 0.0569 1.0000 Uani .
N4 N 1.0602(4) 0.2229(12) 0.1439(3) 0.0636 1.0000 Uani .
N5 N 0.9515(3) 0.3711(11) 0.1932(3) 0.0459 1.0000 Uani .
N6 N 0.9329(3) 0.2087(11) 0.3038(2) 0.0417 1.0000 Uani .
C1 C 0.9645(4) 0.0154(14) 0.3708(3) 0.0423 1.0000 Uani .
C2 C 0.9799(4) -0.0745(14) 0.4025(3) 0.0489 1.0000 Uani .
C3 C 1.0165(4) -0.1432(14) 0.3971(3) 0.0493 1.0000 Uani .
C4 C 1.0245(4) -0.0944(14) 0.3614(3) 0.0431 1.0000 Uani .
C5 C 1.0586(4) -0.1367(13) 0.3472(3) 0.0418 1.0000 Uani .
C6 C 1.0688(4) -0.0777(13) 0.3117(3) 0.0418 1.0000 Uani .
C7 C 1.0561(4) 0.0540(14) 0.2905(3) 0.0505 1.0000 Uani .
C8 C 1.0799(4) 0.0601(14) 0.2624(4) 0.0558 1.0000 Uani .
C9 C 1.1056(4) -0.0677(15) 0.2658(3) 0.0460 1.0000 Uani .
C10 C 1.1365(4) -0.1195(14) 0.2444(4) 0.0510 1.0000 Uani .
C11 C 1.1463(4) -0.0632(14) 0.2121(4) 0.0564 1.0000 Uani .
C12 C 1.1823(4) -0.1029(17) 0.1957(4) 0.0685 1.0000 Uani .
C13 C 1.1791(4) -0.0289(16) 0.1629(4) 0.0637 1.0000 Uani .
C14 C 1.1406(4) 0.0540(14) 0.1572(4) 0.0578 1.0000 Uani .
C15 C 1.1261(5) 0.1384(15) 0.1275(5) 0.0646 1.0000 Uani .
C16 C 1.0892(5) 0.2182(15) 0.1199(4) 0.0689 1.0000 Uani .
C17 C 1.0714(5) 0.3042(16) 0.0871(4) 0.0655 1.0000 Uani .
C18 C 1.0363(5) 0.3696(15) 0.0924(4) 0.0685 1.0000 Uani .
C19 C 1.0279(4) 0.3129(14) 0.1285(4) 0.0491 1.0000 Uani .
C20 C 0.9942(4) 0.3564(14) 0.1447(3) 0.0457 1.0000 Uani .
C21 C 0.9824(4) 0.3010(14) 0.1778(3) 0.0464 1.0000 Uani .
C22 C 0.9960(4) 0.1772(14) 0.2000(4) 0.0493 1.0000 Uani .
C23 C 0.9734(4) 0.1722(14) 0.2300(3) 0.0515 1.0000 Uani .
C24 C 0.9450(3) 0.2947(13) 0.2246(3) 0.0370 1.0000 Uani .
C25 C 0.9122(4) 0.3480(12) 0.2440(3) 0.0347 1.0000 Uani .
C26 C 0.9069(4) 0.3064(14) 0.2789(4) 0.0466 1.0000 Uani .
C27 C 0.8710(4) 0.3523(14) 0.2965(4) 0.0497 1.0000 Uani .
C28 C 0.8760(4) 0.2801(13) 0.3295(3) 0.0436 1.0000 Uani .
C29 C 0.9140(4) 0.1923(12) 0.3341(3) 0.0390 1.0000 Uani .
C30 C 0.9291(4) 0.1055(14) 0.3655(3) 0.0452 1.0000 Uani .
C31 C 0.9047(4) 0.1016(14) 0.3951(4) 0.0564 1.0000 Uani .
C32 C 0.8840(4) 0.0965(15) 0.4207(4) 0.0573 1.0000 Uani .
C33 C 1.1620(5) -0.245(2) 0.2602(4) 0.0656 1.0000 Uani .
C34 C 1.1830(5) -0.357(2) 0.2723(4) 0.0719 1.0000 Uani .
C35 C 0.9680(4) 0.4712(19) 0.1249(4) 0.0584 1.0000 Uani .
C36 C 0.9443(5) 0.5682(19) 0.1092(4) 0.0651 1.0000 Uani .
C37 C 0.8150(6) 0.269(2) 0.4462(5) 0.1611 1.0000 Uani .
C38 C 0.7929(8) 0.267(3) 0.4068(8) 0.1888 1.0000 Uani .
C39 C 0.7853(9) 0.281(3) 0.4734(7) 0.2204 1.0000 Uani .
C40 C 0.8189(5) -0.092(2) 0.4511(4) 0.1232 1.0000 Uani .
C41 C 0.8423(8) -0.231(3) 0.4385(7) 0.1833 1.0000 Uani .
C42 C 0.8006(7) -0.130(3) 0.4850(6) 0.1639 1.0000 Uani .
C43 C 0.8823(5) 0.1119(18) 0.5018(4) 0.1265 1.0000 Uani .
C44 C 0.9136(6) -0.009(2) 0.5084(5) 0.1215 1.0000 Uani .
C45 C 0.9014(7) 0.277(3) 0.5077(6) 0.1770 1.0000 Uani .
C46 C 1.1784(4) -0.6942(15) 0.2954(4) 0.1026 1.0000 Uani .
C47 C 1.1496(6) -0.640(2) 0.3209(6) 0.1280 1.0000 Uani .
C48 C 1.2014(6) -0.840(2) 0.3105(5) 0.1258 1.0000 Uani .
C49 C 1.2546(4) -0.4716(19) 0.3247(4) 0.1190 1.0000 Uani .
C50 C 1.2832(6) -0.356(4) 0.3127(6) 0.1809 1.0000 Uani .
C51 C 1.2356(6) -0.408(2) 0.3578(5) 0.1315 1.0000 Uani .
C52 C 1.2398(4) -0.5785(15) 0.2441(3) 0.0782 1.0000 Uani .
C53 C 1.2719(5) -0.7012(19) 0.2516(4) 0.0989 1.0000 Uani .
C54 C 1.2073(6) -0.621(3) 0.2113(5) 0.1292 1.0000 Uani .
C55 C 0.9231(5) 0.9051(17) 0.1146(4) 0.1635 1.0000 Uani .
C56 C 0.9105(5) 0.8725(18) 0.1521(4) 0.0912 1.0000 Uani .
C57 C 0.901(1) 1.046(3) 0.0969(7) 0.2245 1.0000 Uani .
C58 C 0.8673(14) 0.697(6) 0.0579(8) 0.57(6) 1.0000 Uiso .
C59 C 0.8372(11) 0.659(5) 0.0822(12) 0.274(18) 1.0000 Uiso .
C60 C 0.869(2) 0.570(14) 0.029(2) 0.77(9) 1.0000 Uiso .
C61 C 0.9322(12) 0.737(4) 0.0388(9) 0.264(17) 1.0000 Uiso .
C62 C 0.9003(19) 0.836(8) 0.0101(12) 0.43(4) 1.0000 Uiso .
C63 C 0.9766(19) 0.802(12) 0.0419(16) 0.8(1) 1.0000 Uiso .
C64 C 1.0865(4) -0.2467(14) 0.3671(3) 0.0406 1.0000 Uani .
C65 C 1.1254(4) -0.1942(14) 0.3852(3) 0.0459 1.0000 Uani .
C66 C 1.1385(4) -0.0315(14) 0.3828(4) 0.0519 1.0000 Uani .
C67 C 1.1755(5) 0.0186(15) 0.4003(4) 0.0544 1.0000 Uani .
C68 C 1.2039(4) -0.0805(16) 0.4201(4) 0.0630 1.0000 Uani .
C69 C 1.1936(4) -0.2348(16) 0.4239(3) 0.0514 1.0000 Uani .
C70 C 1.1547(4) -0.2958(15) 0.4074(3) 0.0433 1.0000 Uani .
C71 C 1.1416(4) -0.4456(12) 0.4126(3) 0.0443 1.0000 Uani .
C72 C 1.1032(4) -0.5051(14) 0.3951(3) 0.0465 1.0000 Uani .
C73 C 1.0905(5) -0.6589(14) 0.4013(4) 0.0610 1.0000 Uani .
C74 C 1.0536(5) -0.7097(15) 0.3825(4) 0.0624 1.0000 Uani .
C75 C 1.0275(4) -0.6121(15) 0.3594(4) 0.0516 1.0000 Uani .
C76 C 1.0391(4) -0.4647(14) 0.3540(3) 0.0461 1.0000 Uani .
C77 C 1.0759(4) -0.4028(13) 0.3718(3) 0.0378 1.0000 Uani .
C78 C 1.1521(4) 0.1471(16) 0.0955(3) 0.0564 1.0000 Uani .
C79 C 1.1528(4) 0.0207(16) 0.0726(4) 0.0655 1.0000 Uani .
C80 C 1.1298(5) -0.1121(18) 0.0749(5) 0.0864 1.0000 Uani .
C81 C 1.1295(6) -0.235(2) 0.0494(6) 0.1154 1.0000 Uani .
C82 C 1.1574(6) -0.232(2) 0.0242(6) 0.1071 1.0000 Uani .
C83 C 1.1809(6) -0.106(2) 0.0201(5) 0.1040 1.0000 Uani .
C84 C 1.1805(5) 0.0302(19) 0.0438(4) 0.0736 1.0000 Uani .
C85 C 1.2044(5) 0.160(2) 0.0425(4) 0.0801 1.0000 Uani .
C86 C 1.2033(4) 0.2912(18) 0.0649(4) 0.0606 1.0000 Uani .
C87 C 1.2258(5) 0.428(2) 0.0627(4) 0.0752 1.0000 Uani .
C88 C 1.2244(5) 0.549(2) 0.0840(4) 0.0786 1.0000 Uani .
C89 C 1.1980(5) 0.5379(18) 0.1114(4) 0.0827 1.0000 Uani .
C90 C 1.1750(4) 0.4114(17) 0.1154(4) 0.0624 1.0000 Uani .
C91 C 1.1762(5) 0.2826(16) 0.0922(4) 0.0652 1.0000 Uani .
C92 C 0.8811(4) 0.4554(13) 0.2242(3) 0.0453 1.0000 Uani .
C93 C 0.8523(3) 0.3989(13) 0.1953(3) 0.0333 1.0000 Uani .
C94 C 0.8528(4) 0.2433(15) 0.1838(3) 0.0505 1.0000 Uani .
C95 C 0.8243(5) 0.1855(15) 0.1563(4) 0.0602 1.0000 Uani .
C96 C 0.7928(4) 0.281(2) 0.1386(4) 0.0675 1.0000 Uani .
C97 C 0.7911(4) 0.4358(18) 0.1486(4) 0.0649 1.0000 Uani .
C98 C 0.8207(4) 0.4954(14) 0.1769(3) 0.0421 1.0000 Uani .
C99 C 0.8204(4) 0.6541(15) 0.1892(4) 0.0518 1.0000 Uani .
C100 C 0.8490(4) 0.7146(16) 0.2165(4) 0.0531 1.0000 Uani .
C101 C 0.8476(4) 0.8737(15) 0.2291(4) 0.0531 1.0000 Uani .
C102 C 0.8763(5) 0.9250(15) 0.2556(4) 0.0617 1.0000 Uani .
C103 C 0.9082(5) 0.8288(18) 0.2743(4) 0.0748 1.0000 Uani .
C104 C 0.9101(4) 0.6725(15) 0.2630(4) 0.0510 1.0000 Uani .
C105 C 0.8810(4) 0.6135(15) 0.2345(3) 0.0473 1.0000 Uani .
C106 C 1.0674(6) -0.378(2) 0.1933(5) 0.0842 1.0000 Uani .
C107 C 1.0351(6) -0.2762(19) 0.1945(5) 0.0819 1.0000 Uani .
C108 C 1.0123(5) -0.286(2) 0.2232(6) 0.0863 1.0000 Uani .
C109 C 1.0211(5) -0.386(2) 0.2502(5) 0.0765 1.0000 Uani .
C110 C 1.0527(6) -0.488(2) 0.2500(5) 0.0914 1.0000 Uani .
C111 C 1.0757(5) -0.4860(18) 0.2211(6) 0.0787 1.0000 Uani .
C112 C 1.0914(6) -0.365(3) 0.1606(5) 0.1236 1.0000 Uani .
H1 H 0.9890 0.0517 0.3208 0.0492 1.0000 Uiso .
H2 H 1.1130 -0.2447 0.3048 0.0635 1.0000 Uiso .
H4 H 1.0627 0.1692 0.1683 0.0817 1.0000 Uiso .
H5 H 0.9358 0.4648 0.1828 0.0575 1.0000 Uiso .
H21 H 0.9665 -0.0862 0.4250 0.0607 1.0000 Uiso .
H31 H 1.0341 -0.2133 0.4147 0.0609 1.0000 Uiso .
H71 H 1.0341 0.1290 0.2948 0.0644 1.0000 Uiso .
H81 H 1.0787 0.1426 0.2431 0.0700 1.0000 Uiso .
H121 H 1.2053 -0.1723 0.2067 0.0859 1.0000 Uiso .
H131 H 1.1997 -0.0314 0.1456 0.0809 1.0000 Uiso .
H171 H 1.0837 0.3127 0.0639 0.0841 1.0000 Uiso .
H181 H 1.0190 0.4426 0.0754 0.0862 1.0000 Uiso .
H221 H 1.0181 0.1029 0.1957 0.0621 1.0000 Uiso .
H231 H 0.9771 0.0964 0.2509 0.0637 1.0000 Uiso .
H271 H 0.8479 0.4223 0.2860 0.0610 1.0000 Uiso .
H281 H 0.8566 0.2861 0.3478 0.0532 1.0000 Uiso .
H371 H 0.8324 0.3640 0.4489 0.2024 1.0000 Uiso .
H381 H 0.8134 0.2592 0.3895 0.2253 1.0000 Uiso .
H382 H 0.7768 0.3656 0.4017 0.2253 1.0000 Uiso .
H383 H 0.7737 0.1769 0.4031 0.2253 1.0000 Uiso .
H391 H 0.8010 0.2813 0.4991 0.2689 1.0000 Uiso .
H392 H 0.7692 0.3791 0.4690 0.2689 1.0000 Uiso .
H393 H 0.7661 0.1904 0.4703 0.2689 1.0000 Uiso .
H401 H 0.7954 -0.0680 0.4312 0.1501 1.0000 Uiso .
H411 H 0.8541 -0.2025 0.4159 0.2179 1.0000 Uiso .
H412 H 0.8650 -0.2615 0.4586 0.2179 1.0000 Uiso .
H413 H 0.8230 -0.3205 0.4327 0.2179 1.0000 Uiso .
H421 H 0.7857 -0.0377 0.4925 0.1977 1.0000 Uiso .
H422 H 0.8230 -0.1597 0.5055 0.1977 1.0000 Uiso .
H423 H 0.7810 -0.2188 0.4796 0.1977 1.0000 Uiso .
H431 H 0.8633 0.0989 0.5203 0.1550 1.0000 Uiso .
H441 H 0.9298 0.0034 0.5337 0.1432 1.0000 Uiso .
H442 H 0.9325 -0.0010 0.4896 0.1432 1.0000 Uiso .
H443 H 0.9001 -0.1133 0.5064 0.1432 1.0000 Uiso .
H451 H 0.9176 0.2846 0.5331 0.2240 1.0000 Uiso .
H452 H 0.9200 0.2965 0.4891 0.2240 1.0000 Uiso .
H453 H 0.8790 0.3563 0.5048 0.2240 1.0000 Uiso .
H461 H 1.1617 -0.7222 0.2711 0.1291 1.0000 Uiso .
H471 H 1.1349 -0.5446 0.3104 0.1550 1.0000 Uiso .
H472 H 1.1657 -0.6160 0.3457 0.1550 1.0000 Uiso .
H473 H 1.1291 -0.7233 0.3234 0.1550 1.0000 Uiso .
H481 H 1.2203 -0.8739 0.2931 0.1571 1.0000 Uiso .
H482 H 1.2178 -0.8171 0.3352 0.1571 1.0000 Uiso .
H483 H 1.1812 -0.9244 0.3129 0.1571 1.0000 Uiso .
H491 H 1.2705 -0.5671 0.3333 0.1473 1.0000 Uiso .
H501 H 1.3042 -0.3255 0.3342 0.2170 1.0000 Uiso .
H502 H 1.2972 -0.4015 0.2929 0.2170 1.0000 Uiso .
H503 H 1.2673 -0.2617 0.3028 0.2170 1.0000 Uiso .
H511 H 1.2581 -0.3781 0.3781 0.1581 1.0000 Uiso .
H512 H 1.2182 -0.4905 0.3668 0.1581 1.0000 Uiso .
H513 H 1.2182 -0.3158 0.3497 0.1581 1.0000 Uiso .
H521 H 1.2541 -0.4825 0.2376 0.0941 1.0000 Uiso .
H531 H 1.2928 -0.6700 0.2732 0.1224 1.0000 Uiso .
H532 H 1.2857 -0.7149 0.2294 0.1224 1.0000 Uiso .
H533 H 1.2588 -0.8010 0.2572 0.1224 1.0000 Uiso .
H541 H 1.1863 -0.5371 0.2069 0.1554 1.0000 Uiso .
H542 H 1.2207 -0.6345 0.1888 0.1554 1.0000 Uiso .
H543 H 1.1937 -0.7206 0.2166 0.1554 1.0000 Uiso .
H551 H 0.9532 0.9290 0.1185 0.1928 1.0000 Uiso .
H561 H 0.9254 0.7789 0.1633 0.1087 1.0000 Uiso .
H562 H 0.9176 0.9638 0.1687 0.1087 1.0000 Uiso .
H563 H 0.8802 0.8536 0.1490 0.1087 1.0000 Uiso .
H571 H 0.9098 1.0648 0.0724 0.2758 1.0000 Uiso .
H572 H 0.9082 1.1378 0.1132 0.2758 1.0000 Uiso .
H573 H 0.8707 1.0276 0.0935 0.2758 1.0000 Uiso .
H581 H 0.8580 0.7948 0.0444 0.6846 1.0000 Uiso .
H591 H 0.8367 0.7429 0.1008 0.3288 1.0000 Uiso .
H592 H 0.8451 0.5586 0.0952 0.3288 1.0000 Uiso .
H593 H 0.8093 0.6480 0.0671 0.3288 1.0000 Uiso .
H601 H 0.8897 0.5995 0.0126 0.9239 1.0000 Uiso .
H602 H 0.8772 0.4695 0.0412 0.9239 1.0000 Uiso .
H603 H 0.8414 0.5589 0.0132 0.9239 1.0000 Uiso .
H611 H 0.9325 0.6288 0.0292 0.3165 1.0000 Uiso .
H621 H 0.9101 0.8386 -0.0144 0.5171 1.0000 Uiso .
H622 H 0.8987 0.9442 0.0195 0.5171 1.0000 Uiso .
H623 H 0.8726 0.7868 0.0073 0.5171 1.0000 Uiso .
H631 H 0.9850 0.8054 0.0169 0.9786 1.0000 Uiso .
H632 H 0.9960 0.7342 0.0585 0.9786 1.0000 Uiso .
H633 H 0.9775 0.9096 0.0524 0.9786 1.0000 Uiso .
H661 H 1.1196 0.0437 0.3680 0.0627 1.0000 Uiso .
H671 H 1.1826 0.1309 0.3988 0.0654 1.0000 Uiso .
H681 H 1.2315 -0.0411 0.4316 0.0761 1.0000 Uiso .
H691 H 1.2140 -0.3055 0.4386 0.0614 1.0000 Uiso .
H731 H 1.1081 -0.7287 0.4190 0.0739 1.0000 Uiso .
H741 H 1.0452 -0.8198 0.3854 0.0748 1.0000 Uiso .
H751 H 1.0002 -0.6509 0.3469 0.0616 1.0000 Uiso .
H761 H 1.0204 -0.3975 0.3366 0.0552 1.0000 Uiso .
H801 H 1.1130 -0.1216 0.0952 0.1063 1.0000 Uiso .
H811 H 1.1095 -0.3221 0.0493 0.1424 1.0000 Uiso .
H821 H 1.1600 -0.3257 0.0087 0.1335 1.0000 Uiso .
H831 H 1.1988 -0.1065 0.0006 0.1291 1.0000 Uiso .
H871 H 1.2443 0.4327 0.0436 0.0914 1.0000 Uiso .
H881 H 1.2409 0.6442 0.0812 0.0951 1.0000 Uiso .
H891 H 1.1965 0.6280 0.1283 0.1022 1.0000 Uiso .
H901 H 1.1571 0.4093 0.1350 0.0776 1.0000 Uiso .
H941 H 0.8747 0.1729 0.1964 0.0595 1.0000 Uiso .
H951 H 0.8259 0.0747 0.1486 0.0745 1.0000 Uiso .
H961 H 0.7715 0.2376 0.1189 0.0810 1.0000 Uiso .
H971 H 0.7690 0.5045 0.1357 0.0781 1.0000 Uiso .
H1011 H 0.8251 0.9443 0.2178 0.0642 1.0000 Uiso .
H1021 H 0.8756 1.0365 0.2629 0.0735 1.0000 Uiso .
H1031 H 0.9287 0.8709 0.2950 0.0896 1.0000 Uiso .
H1041 H 0.9325 0.6037 0.2756 0.0627 1.0000 Uiso .
H1071 H 1.0282 -0.1962 0.1748 0.0989 1.0000 Uiso .
H1081 H 0.9884 -0.2141 0.2233 0.1025 1.0000 Uiso .
H1091 H 1.0047 -0.3877 0.2709 0.0925 1.0000 Uiso .
H1101 H 1.0594 -0.5637 0.2706 0.1100 1.0000 Uiso .
H1111 H 1.0982 -0.5634 0.2206 0.0947 1.0000 Uiso .
H1121 H 1.1137 -0.4443 0.1632 0.1522 1.0000 Uiso .
H1122 H 1.1038 -0.2589 0.1603 0.1522 1.0000 Uiso .
H1123 H 1.0722 -0.3823 0.1370 0.1522 1.0000 Uiso .
_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . C71 . 1.758(12) yes
Cl2 . C85 . 1.766(13) yes
Cl3 . C99 . 1.773(13) yes
Si1 . C32 . 1.802(12) yes
Si1 . C37 . 1.981(17) yes
Si1 . C40 . 1.943(16) yes
Si1 . C43 . 1.766(17) yes
Si2 . C34 . 1.860(19) yes
Si2 . C46 . 1.937(14) yes
Si2 . C49 . 1.829(16) yes
Si2 . C52 . 1.890(12) yes
Si3 . C36 . 1.849(19) yes
Si3 . C55 . 1.883(17) yes
Si3 . C58 . 1.75(4) yes
Si3 . C61 . 1.81(3) yes
N1 . C1 . 1.392(13) yes
N1 . C4 . 1.407(15) yes
N1 . H1 . 1.000 no
N2 . C6 . 1.356(13) yes
N2 . C9 . 1.345(14) yes
N2 . H2 . 1.000 no
N3 . C11 . 1.420(16) yes
N3 . C14 . 1.386(15) yes
N4 . C16 . 1.397(16) yes
N4 . C19 . 1.365(16) yes
N4 . H4 . 1.000 no
N5 . C21 . 1.378(14) yes
N5 . C24 . 1.374(13) yes
N5 . H5 . 1.000 no
N6 . C26 . 1.426(15) yes
N6 . C29 . 1.364(14) yes
C1 . C2 . 1.425(16) yes
C1 . C30 . 1.387(16) yes
C2 . C3 . 1.386(16) yes
C2 . H21 . 1.000 no
C3 . C4 . 1.437(16) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.363(15) yes
C5 . C6 . 1.483(16) yes
C5 . C64 . 1.438(16) yes
C6 . C7 . 1.404(16) yes
C7 . C8 . 1.391(15) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.384(16) yes
C8 . H81 . 1.000 no
C9 . C10 . 1.449(16) yes
C10 . C11 . 1.365(17) yes
C10 . C33 . 1.44(2) yes
C11 . C12 . 1.453(17) yes
C12 . C13 . 1.352(18) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.441(17) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.336(19) yes
C15 . C16 . 1.39(2) yes
C15 . C78 . 1.556(17) yes
C16 . C17 . 1.459(19) yes
C17 . C18 . 1.326(17) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.478(17) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.391(16) yes
C20 . C21 . 1.416(16) yes
C20 . C35 . 1.43(2) yes
C21 . C22 . 1.374(16) yes
C22 . C23 . 1.423(16) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.404(16) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.456(15) yes
C25 . C26 . 1.367(15) yes
C25 . C92 . 1.484(16) yes
C26 . C27 . 1.486(16) yes
C27 . C28 . 1.348(15) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.448(15) yes
C28 . H281 . 1.000 no
C29 . C30 . 1.400(16) yes
C30 . C31 . 1.448(17) yes
C31 . C32 . 1.243(16) yes
C33 . C34 . 1.231(19) yes
C35 . C36 . 1.225(19) yes
C37 . C38 . 1.51(3) yes
C37 . C39 . 1.51(3) yes
C37 . H371 . 1.000 no
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C38 . H383 . 1.000 no
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C39 . H393 . 1.000 no
C40 . C41 . 1.54(3) yes
C40 . C42 . 1.50(2) yes
C40 . H401 . 1.000 no
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C41 . H413 . 1.000 no
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C42 . H423 . 1.000 no
C43 . C44 . 1.46(2) yes
C43 . C45 . 1.56(2) yes
C43 . H431 . 1.000 no
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C44 . H443 . 1.000 no
C45 . H451 . 1.000 no
C45 . H452 . 1.000 no
C45 . H453 . 1.000 no
C46 . C47 . 1.51(2) yes
C46 . C48 . 1.53(2) yes
C46 . H461 . 1.000 no
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C47 . H473 . 1.000 no
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C48 . H483 . 1.000 no
C49 . C50 . 1.49(3) yes
C49 . C51 . 1.55(2) yes
C49 . H491 . 1.000 no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C50 . H503 . 1.000 no
C51 . H511 . 1.000 no
C51 . H512 . 1.000 no
C51 . H513 . 1.000 no
C52 . C53 . 1.491(18) yes
C52 . C54 . 1.52(2) yes
C52 . H521 . 1.000 no
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C53 . H533 . 1.000 no
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C54 . H543 . 1.000 no
C55 . C56 . 1.53(2) yes
C55 . C57 . 1.50(3) yes
C55 . H551 . 1.000 no
C56 . H561 . 1.000 no
C56 . H562 . 1.000 no
C56 . H563 . 1.000 no
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C57 . H573 . 1.000 no
C58 . C59 . 1.47(4) yes
C58 . C60 . 1.54(5) yes
C58 . H581 . 1.000 no
C59 . H591 . 1.000 no
C59 . H592 . 1.000 no
C59 . H593 . 1.000 no
C60 . H601 . 1.000 no
C60 . H602 . 1.000 no
C60 . H603 . 1.000 no
C61 . C62 . 1.61(4) yes
C61 . C63 . 1.56(5) yes
C61 . H611 . 1.000 no
C62 . H621 . 1.000 no
C62 . H622 . 0.997 no
C62 . H623 . 1.000 no
C63 . H631 . 0.998 no
C63 . H632 . 1.000 no
C63 . H633 . 1.003 no
C64 . C65 . 1.422(16) yes
C64 . C77 . 1.410(16) yes
C65 . C66 . 1.475(17) yes
C65 . C70 . 1.453(16) yes
C66 . C67 . 1.356(17) yes
C66 . H661 . 1.000 no
C67 . C68 . 1.387(18) yes
C67 . H671 . 1.000 no
C68 . C69 . 1.386(18) yes
C68 . H681 . 1.000 no
C69 . C70 . 1.427(16) yes
C69 . H691 . 1.000 no
C70 . C71 . 1.387(16) yes
C71 . C72 . 1.421(16) yes
C72 . C73 . 1.420(17) yes
C72 . C77 . 1.443(16) yes
C73 . C74 . 1.373(18) yes
C73 . H731 . 1.000 no
C74 . C75 . 1.390(18) yes
C74 . H741 . 1.000 no
C75 . C76 . 1.352(17) yes
C75 . H751 . 1.000 no
C76 . C77 . 1.390(16) yes
C76 . H761 . 1.000 no
C78 . C79 . 1.379(17) yes
C78 . C91 . 1.430(18) yes
C79 . C80 . 1.383(19) yes
C79 . C84 . 1.501(18) yes
C80 . C81 . 1.41(2) yes
C80 . H801 . 1.000 no
C81 . C82 . 1.40(2) yes
C81 . H811 . 1.000 no
C82 . C83 . 1.35(2) yes
C82 . H821 . 1.000 no
C83 . C84 . 1.46(2) yes
C83 . H831 . 1.000 no
C84 . C85 . 1.37(2) yes
C85 . C86 . 1.40(2) yes
C86 . C87 . 1.40(2) yes
C86 . C91 . 1.442(17) yes
C87 . C88 . 1.31(2) yes
C87 . H871 . 1.000 no
C88 . C89 . 1.43(2) yes
C88 . H881 . 1.000 no
C89 . C90 . 1.350(19) yes
C89 . H891 . 1.000 no
C90 . C91 . 1.404(18) yes
C90 . H901 . 1.000 no
C92 . C93 . 1.396(16) yes
C92 . C105 . 1.416(17) yes
C93 . C94 . 1.407(16) yes
C93 . C98 . 1.419(15) yes
C94 . C95 . 1.360(18) yes
C94 . H941 . 1.000 no
C95 . C96 . 1.401(19) yes
C95 . H951 . 1.000 no
C96 . C97 . 1.388(19) yes
C96 . H961 . 1.000 no
C97 . C98 . 1.404(17) yes
C97 . H971 . 1.000 no
C98 . C99 . 1.442(17) yes
C99 . C100 . 1.364(17) yes
C100 . C101 . 1.452(18) yes
C100 . C105 . 1.445(18) yes
C101 . C102 . 1.319(17) yes
C101 . H1011 . 1.000 no
C102 . C103 . 1.427(19) yes
C102 . H1021 . 1.000 no
C103 . C104 . 1.415(19) yes
C103 . H1031 . 1.000 no
C104 . C105 . 1.401(17) yes
C104 . H1041 . 1.000 no
C106 . C107 . 1.38(2) yes
C106 . C111 . 1.38(2) yes
C106 . C112 . 1.54(2) yes
C107 . C108 . 1.39(2) yes
C107 . H1071 . 1.000 no
C108 . C109 . 1.31(2) yes
C108 . H1081 . 1.000 no
C109 . C110 . 1.36(2) yes
C109 . H1091 . 1.000 no
C110 . C111 . 1.40(2) yes
C110 . H1101 . 1.000 no
C111 . H1111 . 1.000 no
C112 . H1121 . 1.000 no
C112 . H1122 . 1.000 no
C112 . H1123 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C32 . Si1 . C37 . 104.2(7) yes
C32 . Si1 . C40 . 108.4(7) yes
C37 . Si1 . C40 . 105.3(8) yes
C32 . Si1 . C43 . 113.7(7) yes
C37 . Si1 . C43 . 110.4(8) yes
C40 . Si1 . C43 . 114.0(7) yes
C34 . Si2 . C46 . 106.3(6) yes
C34 . Si2 . C49 . 107.2(7) yes
C46 . Si2 . C49 . 116.9(7) yes
C34 . Si2 . C52 . 104.8(6) yes
C46 . Si2 . C52 . 109.9(6) yes
C49 . Si2 . C52 . 110.9(6) yes
C36 . Si3 . C55 . 107.2(7) yes
C36 . Si3 . C58 . 120.1(19) yes
C55 . Si3 . C58 . 118.4(19) yes
C36 . Si3 . C61 . 106.6(12) yes
C55 . Si3 . C61 . 119.2(13) yes
C58 . Si3 . C61 . 83.7(17) yes
C1 . N1 . C4 . 108.1(9) yes
C1 . N1 . H1 . 125.975 no
C4 . N1 . H1 . 125.975 no
C6 . N2 . C9 . 111.0(10) yes
C6 . N2 . H2 . 124.488 no
C9 . N2 . H2 . 124.488 no
C11 . N3 . C14 . 105.4(11) yes
C16 . N4 . C19 . 108.8(11) yes
C16 . N4 . H4 . 125.618 no
C19 . N4 . H4 . 125.618 no
C21 . N5 . C24 . 110.7(9) yes
C21 . N5 . H5 . 124.663 no
C24 . N5 . H5 . 124.664 no
C26 . N6 . C29 . 106.1(10) yes
N1 . C1 . C2 . 108.0(11) yes
N1 . C1 . C30 . 124.9(11) yes
C2 . C1 . C30 . 127.1(10) yes
C1 . C2 . C3 . 108.9(10) yes
C1 . C2 . H21 . 125.551 no
C3 . C2 . H21 . 125.552 no
C2 . C3 . C4 . 106.9(11) yes
C2 . C3 . H31 . 126.539 no
C4 . C3 . H31 . 126.538 no
N1 . C4 . C3 . 108.1(10) yes
N1 . C4 . C5 . 128.5(11) yes
C3 . C4 . C5 . 123.4(12) yes
C4 . C5 . C6 . 123.9(11) yes
C4 . C5 . C64 . 118.8(10) yes
C6 . C5 . C64 . 117.3(11) yes
N2 . C6 . C5 . 120.4(11) yes
N2 . C6 . C7 . 106.9(10) yes
C5 . C6 . C7 . 132.4(11) yes
C6 . C7 . C8 . 106.6(10) yes
C6 . C7 . H71 . 126.691 no
C8 . C7 . H71 . 126.690 no
C7 . C8 . C9 . 108.2(11) yes
C7 . C8 . H81 . 125.886 no
C9 . C8 . H81 . 125.887 no
N2 . C9 . C8 . 107.2(10) yes
N2 . C9 . C10 . 120.8(11) yes
C8 . C9 . C10 . 132.0(12) yes
C9 . C10 . C11 . 129.8(12) yes
C9 . C10 . C33 . 115.4(11) yes
C11 . C10 . C33 . 114.7(12) yes
N3 . C11 . C10 . 124.7(12) yes
N3 . C11 . C12 . 108.8(11) yes
C10 . C11 . C12 . 126.4(13) yes
C11 . C12 . C13 . 107.5(12) yes
C11 . C12 . H121 . 126.246 no
C13 . C12 . H121 . 126.245 no
C12 . C13 . C14 . 107.9(11) yes
C12 . C13 . H131 . 126.039 no
C14 . C13 . H131 . 126.040 no
N3 . C14 . C13 . 110.2(12) yes
N3 . C14 . C15 . 124.2(12) yes
C13 . C14 . C15 . 125.6(12) yes
C14 . C15 . C16 . 128.5(12) yes
C14 . C15 . C78 . 118.2(13) yes
C16 . C15 . C78 . 113.2(14) yes
N4 . C16 . C15 . 123.7(13) yes
N4 . C16 . C17 . 106.1(13) yes
C15 . C16 . C17 . 130.1(12) yes
C16 . C17 . C18 . 110.0(11) yes
C16 . C17 . H171 . 124.996 no
C18 . C17 . H171 . 124.998 no
C17 . C18 . C19 . 106.3(12) yes
C17 . C18 . H181 . 126.842 no
C19 . C18 . H181 . 126.846 no
N4 . C19 . C18 . 108.4(11) yes
N4 . C19 . C20 . 126.9(12) yes
C18 . C19 . C20 . 124.5(13) yes
C19 . C20 . C21 . 128.2(12) yes
C19 . C20 . C35 . 115.4(11) yes
C21 . C20 . C35 . 116.3(11) yes
N5 . C21 . C20 . 121.4(11) yes
N5 . C21 . C22 . 107.1(10) yes
C20 . C21 . C22 . 131.4(12) yes
C21 . C22 . C23 . 108.6(10) yes
C21 . C22 . H221 . 125.716 no
C23 . C22 . H221 . 125.716 no
C22 . C23 . C24 . 106.7(10) yes
C22 . C23 . H231 . 126.672 no
C24 . C23 . H231 . 126.671 no
N5 . C24 . C23 . 107.0(9) yes
N5 . C24 . C25 . 118.8(10) yes
C23 . C24 . C25 . 134.2(11) yes
C24 . C25 . C26 . 125.9(11) yes
C24 . C25 . C92 . 117.8(10) yes
C26 . C25 . C92 . 116.2(10) yes
N6 . C26 . C25 . 127.1(11) yes
N6 . C26 . C27 . 108.6(10) yes
C25 . C26 . C27 . 124.3(12) yes
C26 . C27 . C28 . 105.8(11) yes
C26 . C27 . H271 . 127.085 no
C28 . C27 . H271 . 127.083 no
C27 . C28 . C29 . 109.1(10) yes
C27 . C28 . H281 . 125.442 no
C29 . C28 . H281 . 125.440 no
N6 . C29 . C28 . 110.4(10) yes
N6 . C29 . C30 . 125.2(10) yes
C28 . C29 . C30 . 124.4(10) yes
C1 . C30 . C29 . 126.7(10) yes
C1 . C30 . C31 . 115.8(11) yes
C29 . C30 . C31 . 117.4(11) yes
C30 . C31 . C32 . 179.1(13) yes
Si1 . C32 . C31 . 178.8(12) yes
C10 . C33 . C34 . 176.9(16) yes
Si2 . C34 . C33 . 174.6(12) yes
C20 . C35 . C36 . 176.9(14) yes
Si3 . C36 . C35 . 171.1(13) yes
Si1 . C37 . C38 . 112.8(9) yes
Si1 . C37 . C39 . 112.2(9) yes
C38 . C37 . C39 . 111.7(9) yes
Si1 . C37 . H371 . 106.011 no
C38 . C37 . H371 . 106.535 no
C39 . C37 . H371 . 107.209 no
C37 . C38 . H381 . 109.466 no
C37 . C38 . H382 . 109.463 no
H381 . C38 . H382 . 109.479 no
C37 . C38 . H383 . 109.465 no
H381 . C38 . H383 . 109.479 no
H382 . C38 . H383 . 109.475 no
C37 . C39 . H391 . 109.467 no
C37 . C39 . H392 . 109.467 no
H391 . C39 . H392 . 109.477 no
C37 . C39 . H393 . 109.467 no
H391 . C39 . H393 . 109.475 no
H392 . C39 . H393 . 109.475 no
Si1 . C40 . C41 . 111.3(8) yes
Si1 . C40 . C42 . 112.7(8) yes
C41 . C40 . C42 . 111.3(9) yes
Si1 . C40 . H401 . 106.563 no
C41 . C40 . H401 . 108.100 no
C42 . C40 . H401 . 106.546 no
C40 . C41 . H411 . 109.464 no
C40 . C41 . H412 . 109.469 no
H411 . C41 . H412 . 109.477 no
C40 . C41 . H413 . 109.465 no
H411 . C41 . H413 . 109.472 no
H412 . C41 . H413 . 109.480 no
C40 . C42 . H421 . 109.467 no
C40 . C42 . H422 . 109.465 no
H421 . C42 . H422 . 109.476 no
C40 . C42 . H423 . 109.466 no
H421 . C42 . H423 . 109.478 no
H422 . C42 . H423 . 109.476 no
Si1 . C43 . C44 . 110.4(8) yes
Si1 . C43 . C45 . 111.5(8) yes
C44 . C43 . C45 . 111.8(9) yes
Si1 . C43 . H431 . 108.271 no
C44 . C43 . H431 . 107.927 no
C45 . C43 . H431 . 106.776 no
C43 . C44 . H441 . 109.467 no
C43 . C44 . H442 . 109.466 no
H441 . C44 . H442 . 109.475 no
C43 . C44 . H443 . 109.467 no
H441 . C44 . H443 . 109.477 no
H442 . C44 . H443 . 109.475 no
C43 . C45 . H451 . 109.466 no
C43 . C45 . H452 . 109.467 no
H451 . C45 . H452 . 109.476 no
C43 . C45 . H453 . 109.466 no
H451 . C45 . H453 . 109.477 no
H452 . C45 . H453 . 109.475 no
Si2 . C46 . C47 . 111.0(8) yes
Si2 . C46 . C48 . 112.0(8) yes
C47 . C46 . C48 . 110.9(8) yes
Si2 . C46 . H461 . 107.148 no
C47 . C46 . H461 . 108.389 no
C48 . C46 . H461 . 107.273 no
C46 . C47 . H471 . 109.465 no
C46 . C47 . H472 . 109.467 no
H471 . C47 . H472 . 109.478 no
C46 . C47 . H473 . 109.465 no
H471 . C47 . H473 . 109.475 no
H472 . C47 . H473 . 109.477 no
C46 . C48 . H481 . 109.466 no
C46 . C48 . H482 . 109.467 no
H481 . C48 . H482 . 109.478 no
C46 . C48 . H483 . 109.465 no
H481 . C48 . H483 . 109.475 no
H482 . C48 . H483 . 109.477 no
Si2 . C49 . C50 . 110.9(8) yes
Si2 . C49 . C51 . 112.4(8) yes
C50 . C49 . C51 . 110.3(9) yes
Si2 . C49 . H491 . 106.671 no
C50 . C49 . H491 . 108.959 no
C51 . C49 . H491 . 107.337 no
C49 . C50 . H501 . 109.467 no
C49 . C50 . H502 . 109.467 no
H501 . C50 . H502 . 109.474 no
C49 . C50 . H503 . 109.468 no
H501 . C50 . H503 . 109.476 no
H502 . C50 . H503 . 109.475 no
C49 . C51 . H511 . 109.466 no
C49 . C51 . H512 . 109.465 no
H511 . C51 . H512 . 109.475 no
C49 . C51 . H513 . 109.467 no
H511 . C51 . H513 . 109.479 no
H512 . C51 . H513 . 109.475 no
Si2 . C52 . C53 . 112.6(7) yes
Si2 . C52 . C54 . 111.2(7) yes
C53 . C52 . C54 . 111.3(8) yes
Si2 . C52 . H521 . 106.647 no
C53 . C52 . H521 . 106.582 no
C54 . C52 . H521 . 108.166 no
C52 . C53 . H531 . 109.467 no
C52 . C53 . H532 . 109.467 no
H531 . C53 . H532 . 109.476 no
C52 . C53 . H533 . 109.467 no
H531 . C53 . H533 . 109.475 no
H532 . C53 . H533 . 109.476 no
C52 . C54 . H541 . 109.466 no
C52 . C54 . H542 . 109.466 no
H541 . C54 . H542 . 109.476 no
C52 . C54 . H543 . 109.467 no
H541 . C54 . H543 . 109.475 no
H542 . C54 . H543 . 109.477 no
Si3 . C55 . C56 . 111.5(8) yes
Si3 . C55 . C57 . 112.5(9) yes
C56 . C55 . C57 . 110.9(9) yes
Si3 . C55 . H551 . 106.403 no
C56 . C55 . H551 . 108.167 no
C57 . C55 . H551 . 107.142 no
C55 . C56 . H561 . 109.467 no
C55 . C56 . H562 . 109.465 no
H561 . C56 . H562 . 109.474 no
C55 . C56 . H563 . 109.468 no
H561 . C56 . H563 . 109.478 no
H562 . C56 . H563 . 109.475 no
C55 . C57 . H571 . 109.467 no
C55 . C57 . H572 . 109.466 no
H571 . C57 . H572 . 109.474 no
C55 . C57 . H573 . 109.469 no
H571 . C57 . H573 . 109.477 no
H572 . C57 . H573 . 109.476 no
Si3 . C58 . C59 . 110.7(10) yes
Si3 . C58 . C60 . 111.1(10) yes
C59 . C58 . C60 . 111.3(10) yes
Si3 . C58 . H581 . 108.161 no
C59 . C58 . H581 . 107.949 no
C60 . C58 . H581 . 107.429 no
C58 . C59 . H591 . 109.474 no
C58 . C59 . H592 . 109.478 no
H591 . C59 . H592 . 109.466 no
C58 . C59 . H593 . 109.477 no
H591 . C59 . H593 . 109.465 no
H592 . C59 . H593 . 109.469 no
C58 . C60 . H601 . 109.470 no
C58 . C60 . H602 . 109.466 no
H601 . C60 . H602 . 109.484 no
C58 . C60 . H603 . 109.463 no
H601 . C60 . H603 . 109.479 no
H602 . C60 . H603 . 109.466 no
Si3 . C61 . C62 . 110.9(10) yes
Si3 . C61 . C63 . 111.0(10) yes
C62 . C61 . C63 . 111.4(10) yes
Si3 . C61 . H611 . 108.029 no
C62 . C61 . H611 . 107.914 no
C63 . C61 . H611 . 107.428 no
C61 . C62 . H621 . 109.261 no
C61 . C62 . H622 . 109.468 no
H621 . C62 . H622 . 109.679 no
C61 . C62 . H623 . 109.265 no
H621 . C62 . H623 . 109.447 no
H622 . C62 . H623 . 109.705 no
C61 . C63 . H631 . 109.612 no
C61 . C63 . H632 . 109.564 no
H631 . C63 . H632 . 109.619 no
C61 . C63 . H633 . 109.363 no
H631 . C63 . H633 . 109.436 no
H632 . C63 . H633 . 109.234 no
C5 . C64 . C65 . 119.0(10) yes
C5 . C64 . C77 . 122.8(11) yes
C65 . C64 . C77 . 118.1(11) yes
C64 . C65 . C66 . 121.6(11) yes
C64 . C65 . C70 . 122.7(11) yes
C66 . C65 . C70 . 115.7(12) yes
C65 . C66 . C67 . 121.6(12) yes
C65 . C66 . H661 . 119.189 no
C67 . C66 . H661 . 119.185 no
C66 . C67 . C68 . 122.2(12) yes
C66 . C67 . H671 . 118.876 no
C68 . C67 . H671 . 118.875 no
C67 . C68 . C69 . 119.2(13) yes
C67 . C68 . H681 . 120.383 no
C69 . C68 . H681 . 120.384 no
C68 . C69 . C70 . 122.0(12) yes
C68 . C69 . H691 . 119.000 no
C70 . C69 . H691 . 118.999 no
C65 . C70 . C69 . 119.1(12) yes
C65 . C70 . C71 . 116.5(12) yes
C69 . C70 . C71 . 124.3(12) yes
Cl1 . C71 . C70 . 117.7(11) yes
Cl1 . C71 . C72 . 118.8(8) yes
C70 . C71 . C72 . 123.3(11) yes
C71 . C72 . C73 . 121.9(12) yes
C71 . C72 . C77 . 118.4(10) yes
C73 . C72 . C77 . 119.6(13) yes
C72 . C73 . C74 . 118.5(13) yes
C72 . C73 . H731 . 120.741 no
C74 . C73 . H731 . 120.742 no
C73 . C74 . C75 . 121.8(12) yes
C73 . C74 . H741 . 119.096 no
C75 . C74 . H741 . 119.094 no
C74 . C75 . C76 . 119.9(12) yes
C74 . C75 . H751 . 120.074 no
C76 . C75 . H751 . 120.075 no
C75 . C76 . C77 . 122.5(12) yes
C75 . C76 . H761 . 118.736 no
C77 . C76 . H761 . 118.737 no
C64 . C77 . C72 . 120.9(12) yes
C64 . C77 . C76 . 121.7(11) yes
C72 . C77 . C76 . 117.4(10) yes
C15 . C78 . C79 . 119.0(12) yes
C15 . C78 . C91 . 118.8(11) yes
C79 . C78 . C91 . 122.1(11) yes
C78 . C79 . C80 . 123.8(12) yes
C78 . C79 . C84 . 117.1(13) yes
C80 . C79 . C84 . 119.0(13) yes
C79 . C80 . C81 . 122.0(15) yes
C79 . C80 . H801 . 118.999 no
C81 . C80 . H801 . 118.998 no
C80 . C81 . C82 . 119.1(16) yes
C80 . C81 . H811 . 120.469 no
C82 . C81 . H811 . 120.471 no
C81 . C82 . C83 . 122.1(15) yes
C81 . C82 . H821 . 118.969 no
C83 . C82 . H821 . 118.976 no
C82 . C83 . C84 . 121.4(15) yes
C82 . C83 . H831 . 119.296 no
C84 . C83 . H831 . 119.299 no
C79 . C84 . C83 . 115.8(14) yes
C79 . C84 . C85 . 119.0(13) yes
C83 . C84 . C85 . 125.2(14) yes
Cl2 . C85 . C84 . 117.3(13) yes
Cl2 . C85 . C86 . 118.1(13) yes
C84 . C85 . C86 . 124.6(12) yes
C85 . C86 . C87 . 125.5(13) yes
C85 . C86 . C91 . 116.2(13) yes
C87 . C86 . C91 . 118.4(14) yes
C86 . C87 . C88 . 124.6(13) yes
C86 . C87 . H871 . 117.702 no
C88 . C87 . H871 . 117.702 no
C87 . C88 . C89 . 116.5(14) yes
C87 . C88 . H881 . 121.734 no
C89 . C88 . H881 . 121.734 no
C88 . C89 . C90 . 122.9(14) yes
C88 . C89 . H891 . 118.543 no
C90 . C89 . H891 . 118.545 no
C89 . C90 . C91 . 120.3(12) yes
C89 . C90 . H901 . 119.845 no
C91 . C90 . H901 . 119.843 no
C78 . C91 . C86 . 120.9(12) yes
C78 . C91 . C90 . 121.8(11) yes
C86 . C91 . C90 . 117.3(13) yes
C25 . C92 . C93 . 119.2(10) yes
C25 . C92 . C105 . 120.2(12) yes
C93 . C92 . C105 . 120.6(12) yes
C92 . C93 . C94 . 121.5(11) yes
C92 . C93 . C98 . 121.1(11) yes
C94 . C93 . C98 . 117.4(11) yes
C93 . C94 . C95 . 122.2(12) yes
C93 . C94 . H941 . 118.891 no
C95 . C94 . H941 . 118.886 no
C94 . C95 . C96 . 120.0(13) yes
C94 . C95 . H951 . 119.980 no
C96 . C95 . H951 . 119.974 no
C95 . C96 . C97 . 120.1(13) yes
C95 . C96 . H961 . 119.955 no
C97 . C96 . H961 . 119.953 no
C96 . C97 . C98 . 119.7(13) yes
C96 . C97 . H971 . 120.128 no
C98 . C97 . H971 . 120.125 no
C93 . C98 . C97 . 120.5(11) yes
C93 . C98 . C99 . 116.6(12) yes
C97 . C98 . C99 . 122.8(12) yes
Cl3 . C99 . C98 . 117.1(11) yes
Cl3 . C99 . C100 . 119.1(11) yes
C98 . C99 . C100 . 123.8(12) yes
C99 . C100 . C101 . 123.0(14) yes
C99 . C100 . C105 . 118.2(12) yes
C101 . C100 . C105 . 118.8(13) yes
C100 . C101 . C102 . 119.9(13) yes
C100 . C101 . H1011 . 120.071 no
C102 . C101 . H1011 . 120.073 no
C101 . C102 . C103 . 123.1(13) yes
C101 . C102 . H1021 . 118.435 no
C103 . C102 . H1021 . 118.433 no
C102 . C103 . C104 . 118.5(13) yes
C102 . C103 . H1031 . 120.746 no
C104 . C103 . H1031 . 120.747 no
C103 . C104 . C105 . 120.5(13) yes
C103 . C104 . H1041 . 119.751 no
C105 . C104 . H1041 . 119.752 no
C92 . C105 . C100 . 119.5(13) yes
C92 . C105 . C104 . 121.2(12) yes
C100 . C105 . C104 . 119.2(12) yes
C107 . C106 . C111 . 118.0(14) yes
C107 . C106 . C112 . 118.0(19) yes
C111 . C106 . C112 . 124.0(18) yes
C106 . C107 . C108 . 119.9(16) yes
C106 . C107 . H1071 . 120.066 no
C108 . C107 . H1071 . 120.068 no
C107 . C108 . C109 . 121.8(15) yes
C107 . C108 . H1081 . 119.088 no
C109 . C108 . H1081 . 119.085 no
C108 . C109 . C110 . 120.0(16) yes
C108 . C109 . H1091 . 120.023 no
C110 . C109 . H1091 . 120.023 no
C109 . C110 . C111 . 120.4(16) yes
C109 . C110 . H1101 . 119.820 no
C111 . C110 . H1101 . 119.822 no
C106 . C111 . C110 . 119.9(15) yes
C106 . C111 . H1111 . 120.060 no
C110 . C111 . H1111 . 120.060 no
C106 . C112 . H1121 . 109.465 no
C106 . C112 . H1122 . 109.466 no
H1121 . C112 . H1122 . 109.476 no
C106 . C112 . H1123 . 109.467 no
H1121 . C112 . H1123 . 109.477 no
H1122 . C112 . H1123 . 109.477 no



