# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1963525'
loop_
_audit_author_name
_audit_author_address
'Arie van der Lee'
;University of Montpellier
France
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;

_exptl_special_details           
;
 The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
_cell_length_a                   12.7725(5)
_cell_length_b                   20.4802(8)
_cell_length_c                   21.9849(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.405(3)
_cell_angle_gamma                90
_cell_volume                     5750.7(4)
_cell_measurement_reflns_used    3880
_cell_measurement_theta_min      3.3450
_cell_measurement_theta_max      23.0020
_cell_oxdiff_length_a            12.7740(5)
_cell_oxdiff_length_b            20.4792(9)
_cell_oxdiff_length_c            21.9833(9)
_cell_oxdiff_angle_alpha         89.986(3)
_cell_oxdiff_angle_beta          90.399(3)
_cell_oxdiff_angle_gamma         89.985(4)
_cell_oxdiff_volume              5750.7(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
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

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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C152 H108 Cl4 Si2'
_chemical_formula_moiety         'C150 H104 Si2, 2(C H2 Cl2)'
_chemical_compound_source        ?
_chemical_formula_weight         2132.18


_cell_measurement_temperature    175

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.350
_exptl_absorpt_correction_T_min  0.95608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    0.179
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.4205

_diffrn_measurement_device       Area
_diffrn_radiation_wavelength     0.71073
#montpellier_reflns_maxres is minimum d (highest resolution)
#where <I/sigI> <= 2.0
#(Z. Dauter, Acta Cryst. D55, 1703-1717, 1999)
_montpellier_reflns_maxres       0.85
_montpellier_reflns_completeness_maxres 73.57
_montpellier_reflns_redundancy_maxres 1.83

#montpellier_diffrn_reflns_class_completeness_shell is completeness in shell
#montpellier_diffrn_class_reflns_cumul_completeness is cumulative
#completeness to resolution of shell
#Note: completeness percentage takes into account the fact whether
#group is centrosymmetric or not
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_I/uI
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 2.05 3.1 48.42 0.017 96.9 96.85
1 2.04 1.62 2.8 26.13 0.028 100.0 98.40
2 1.62 1.41 2.2 13.92 0.043 99.9 98.88
3 1.41 1.28 2.0 11.62 0.056 99.9 99.13
4 1.28 1.19 1.7 10.07 0.059 99.5 99.19
5 1.19 1.12 1.5 7.79 0.058 99.2 99.19
6 1.12 1.06 1.3 4.98 0.104 99.2 99.19
7 1.06 1.02 1.3 4.33 0.109 96.3 98.83
8 1.02 0.97 1.2 2.97 0.171 78.6 96.08
9 0.97 0.85 1.1 2.05 0.270 23.9 73.57
#End reflection statistics
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_diffrn_orient_matrix_UB_11      0.0404258000
_diffrn_orient_matrix_UB_12      -0.0177258000
_diffrn_orient_matrix_UB_13      0.0148918000
_diffrn_orient_matrix_UB_21      -0.0240984000
_diffrn_orient_matrix_UB_22      -0.0297555000
_diffrn_orient_matrix_UB_23      -0.0088317000
_diffrn_orient_matrix_UB_31      0.0294683000
_diffrn_orient_matrix_UB_32      -0.0000330000
_diffrn_orient_matrix_UB_33      -0.0272276000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   14.00   95.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -        8.0107   38.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   31.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.2920   77.0000  -90.0000 74

;
_diffrn_measurement_method       'ω scans'

_diffrn_ambient_temperature      175
_diffrn_reflns_number            13170
_reflns_number_total             7161
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_unetI/netI     0.0499
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 7161
# Theoretical number of reflections is about 19289


_diffrn_reflns_theta_min         3.125
_diffrn_reflns_theta_max         24.656
_diffrn_measured_fraction_theta_max 0.736

_diffrn_reflns_theta_full        21.000
_diffrn_measured_fraction_theta_full 0.988

_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     iterative #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.46
_refine_diff_density_max         1.21


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     156
_refine_ls_number_parameters     776
_oxford_refine_ls_R_factor_ref   0.0747
_refine_ls_wR_factor_ref         0.0776
_refine_ls_goodness_of_fit_ref   1.0803
_refine_ls_shift/su_max          0.0033084
_refine_ls_shift/su_mean         0.0000446


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7161
_refine_ls_R_factor_all          0.1140
_refine_ls_wR_factor_all         0.0888

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4908
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_gt          0.0776

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.51 1.00 1.72 
;

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

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.25668(15) 1.01407(9) 0.11221(8) 0.0847 1.0000 Uani . . . . . .
C2 C 0.3384(5) 1.0723(3) 0.0812(3) 0.0684 1.0000 Uani . . . . . .
Cl3 Cl 0.46195(15) 1.04367(15) 0.06653(12) 0.1296 1.0000 Uani . . . . . .
H21 H 0.3443 1.1087 0.1095 0.0788 1.0000 Uiso R . . . . .
H22 H 0.3075 1.0873 0.0432 0.0789 1.0000 Uiso R . . . . .
Si4 Si 0.37674(12) 0.85496(8) 0.35351(6) 0.0528 1.0000 Uani . U . . . .
C5 C 0.3257(4) 0.8518(2) 0.2737(2) 0.0365 1.0000 Uani . . . . . .
C6 C 0.3745(3) 0.8024(2) 0.2449(2) 0.0361 1.0000 Uani . . . . . .
C7 C 0.4525(4) 0.7639(2) 0.2821(2) 0.0360 1.0000 Uani . . . . . .
C8 C 0.4626(4) 0.7826(3) 0.3410(2) 0.0428 1.0000 Uani . . . . . .
C9 C 0.5435(4) 0.7616(2) 0.3858(2) 0.0415 1.0000 Uani . . . . . .
C10 C 0.6500(4) 0.7590(2) 0.3718(2) 0.0413 1.0000 Uani . . . . . .
C11 C 0.7241(4) 0.7467(2) 0.4163(2) 0.0393 1.0000 Uani . . . . . .
C12 C 0.6966(4) 0.7354(2) 0.4765(2) 0.0378 1.0000 Uani . . . . . .
C13 C 0.7784(4) 0.7310(2) 0.52701(19) 0.0346 1.0000 Uani . . . . . .
C14 C 0.8865(3) 0.7002(2) 0.5117(2) 0.0339 1.0000 Uani . . . . . .
C15 C 0.9598(4) 0.7065(2) 0.5598(2) 0.0368 1.0000 Uani . . . . . .
C16 C 0.9163(4) 0.7400(2) 0.6156(2) 0.0398 1.0000 Uani . . . . . .
C17 C 0.8215(4) 0.6997(2) 0.6331(2) 0.0370 1.0000 Uani . . . . . .
C18 C 0.7480(4) 0.6923(2) 0.5852(2) 0.0348 1.0000 Uani . . . . . .
C19 C 0.6670(4) 0.6489(2) 0.5924(2) 0.0409 1.0000 Uani . . . . . .
C20 C 0.6554(4) 0.6151(2) 0.6468(2) 0.0454 1.0000 Uani . . . . . .
C21 C 0.7242(4) 0.6249(2) 0.6944(2) 0.0470 1.0000 Uani . . . . . .
C22 C 0.8067(4) 0.6666(2) 0.6873(2) 0.0391 1.0000 Uani . . . . . .
H221 H 0.8538 0.6722 0.7189 0.0442 1.0000 Uiso R . . . . .
H211 H 0.7157 0.6028 0.7311 0.0540 1.0000 Uiso R . . . . .
H201 H 0.6002 0.5856 0.6519 0.0521 1.0000 Uiso R . . . . .
H191 H 0.6200 0.6418 0.5601 0.0479 1.0000 Uiso R . . . . .
C23 C 0.8787(4) 0.8062(2) 0.5949(2) 0.0450 1.0000 Uani . . . . . .
C24 C 0.8043(4) 0.8018(2) 0.5478(2) 0.0404 1.0000 Uani . . . . . .
C25 C 0.7644(5) 0.8589(3) 0.5230(2) 0.0566 1.0000 Uani . . . . . .
C26 C 0.7982(6) 0.9186(3) 0.5446(3) 0.0733 1.0000 Uani . . . . . .
C27 C 0.8713(6) 0.9223(3) 0.5907(3) 0.0791 1.0000 Uani . . . . . .
C28 C 0.9115(5) 0.8661(3) 0.6164(2) 0.0627 1.0000 Uani . . . . . .
H281 H 0.9608 0.8680 0.6483 0.0721 1.0000 Uiso R . . . . .
H271 H 0.8944 0.9631 0.6038 0.0968 1.0000 Uiso R . . . . .
H261 H 0.7702 0.9573 0.5284 0.0858 1.0000 Uiso R . . . . .
H251 H 0.7142 0.8559 0.4915 0.0636 1.0000 Uiso R . . . . .
H161 H 0.9689 0.7430 0.6477 0.0458 1.0000 Uiso R . . . . .
C29 C 1.0590(4) 0.6814(3) 0.5539(2) 0.0465 1.0000 Uani . . . . . .
C30 C 1.0867(4) 0.6485(3) 0.5016(2) 0.0522 1.0000 Uani . . . . . .
C31 C 1.0149(4) 0.6398(3) 0.4556(2) 0.0450 1.0000 Uani . . . . . .
C32 C 0.9146(4) 0.6650(2) 0.4604(2) 0.0382 1.0000 Uani . . . . . .
H321 H 0.8660 0.6584 0.4294 0.0430 1.0000 Uiso R . . . . .
H311 H 1.0348 0.6172 0.4203 0.0517 1.0000 Uiso R . . . . .
H301 H 1.1546 0.6316 0.4975 0.0609 1.0000 Uiso R . . . . .
H291 H 1.1079 0.6865 0.5851 0.0539 1.0000 Uiso R . . . . .
C33 C 0.5914(4) 0.7403(3) 0.4906(2) 0.0470 1.0000 Uani . . . . . .
C34 C 0.5171(4) 0.7531(3) 0.4460(2) 0.0520 1.0000 Uani . . . . . .
H341 H 0.4464 0.7558 0.4571 0.0589 1.0000 Uiso R . . . . .
H331 H 0.5700 0.7352 0.5313 0.0527 1.0000 Uiso R . . . . .
H111 H 0.7945 0.7472 0.4060 0.0451 1.0000 Uiso R . . . . .
H101 H 0.6720 0.7655 0.3321 0.0470 1.0000 Uiso R . . . . .
C35 C 0.5139(3) 0.7102(2) 0.2547(2) 0.0355 1.0000 Uani . . . . . .
C36 C 0.5132(4) 0.6479(3) 0.2817(3) 0.0493 1.0000 Uani . . . . . .
C37 C 0.5705(5) 0.5976(3) 0.2562(3) 0.0688 1.0000 Uani . . . . . .
C38 C 0.6281(5) 0.6084(3) 0.2053(4) 0.0791 1.0000 Uani . . . . . .
C39 C 0.6295(5) 0.6684(3) 0.1788(3) 0.0641 1.0000 Uani . . . . . .
C40 C 0.5729(4) 0.7190(3) 0.2028(2) 0.0434 1.0000 Uani . . . . . .
H401 H 0.5737 0.7601 0.1836 0.0510 1.0000 Uiso R . . . . .
H391 H 0.6702 0.6752 0.1440 0.0750 1.0000 Uiso R . . . . .
H381 H 0.6664 0.5743 0.1886 0.0919 1.0000 Uiso R . . . . .
H371 H 0.5692 0.5560 0.2742 0.0799 1.0000 Uiso R . . . . .
H361 H 0.4735 0.6405 0.3171 0.0549 1.0000 Uiso R . . . . .
C41 C 0.3549(3) 0.7846(3) 0.1800(2) 0.0391 1.0000 Uani . . . . . .
C42 C 0.3671(4) 0.8306(3) 0.1345(2) 0.0511 1.0000 Uani . . . . . .
C43 C 0.3464(4) 0.8128(4) 0.0738(3) 0.0659 1.0000 Uani . . . . . .
C44 C 0.3095(5) 0.7510(5) 0.0604(3) 0.0758 1.0000 Uani . . . . . .
C45 C 0.2973(5) 0.7067(4) 0.1047(3) 0.0733 1.0000 Uani . . . . . .
C46 C 0.3207(4) 0.7222(3) 0.1633(2) 0.0542 1.0000 Uani . . . . . .
H461 H 0.3130 0.6906 0.1931 0.0630 1.0000 Uiso R . . . . .
H451 H 0.2737 0.6640 0.0950 0.0851 1.0000 Uiso R . . . . .
H441 H 0.2929 0.7401 0.0202 0.0882 1.0000 Uiso R . . . . .
H431 H 0.3568 0.8428 0.0430 0.0760 1.0000 Uiso R . . . . .
H421 H 0.3892 0.8732 0.1444 0.0577 1.0000 Uiso R . . . . .
C47 C 0.2372(4) 0.8928(2) 0.2529(2) 0.0341 1.0000 Uani . . . . . .
C48 C 0.1588(3) 0.8725(2) 0.21303(19) 0.0321 1.0000 Uani . . . . . .
C49 C 0.0743(3) 0.9130(2) 0.19891(19) 0.0315 1.0000 Uani . . . . . .
C50 C 0.0661(4) 0.9754(2) 0.2232(2) 0.0329 1.0000 Uani . . . . . .
C51 C -0.0314(3) 1.0175(2) 0.2164(2) 0.0332 1.0000 Uani . . . . . .
C52 C -0.0136(3) 1.0927(2) 0.21849(19) 0.0305 1.0000 Uani . . . . . .
C53 C -0.1064(4) 1.1290(2) 0.2220(2) 0.0362 1.0000 Uani . . . . . .
C54 C -0.1044(4) 1.1962(2) 0.2222(2) 0.0419 1.0000 Uani . . . . . .
C55 C -0.0094(4) 1.2287(2) 0.2182(2) 0.0442 1.0000 Uani . . . . . .
C56 C 0.0814(4) 1.1941(2) 0.2123(2) 0.0404 1.0000 Uani . . . . . .
C57 C 0.0803(4) 1.1257(2) 0.21207(19) 0.0362 1.0000 Uani . . . . . .
H571 H 0.1429 1.1025 0.2079 0.0396 1.0000 Uiso R . . . . .
H561 H 0.1454 1.2160 0.2086 0.0478 1.0000 Uiso R . . . . .
H551 H -0.0082 1.2740 0.2193 0.0511 1.0000 Uiso R . . . . .
H541 H -0.1669 1.2193 0.2248 0.0499 1.0000 Uiso R . . . . .
C58 C -0.2045(4) 1.0865(2) 0.2196(2) 0.0415 1.0000 Uani . . . . . .
C59 C -0.1931(3) 1.0475(2) 0.1613(2) 0.0373 1.0000 Uani . . . . . .
C60 C -0.1000(3) 1.0112(2) 0.1579(2) 0.0330 1.0000 Uani . . . . . .
C61 C -0.0756(4) 0.9802(2) 0.1040(2) 0.0389 1.0000 Uani . . . . . .
C62 C -0.1452(4) 0.9831(2) 0.0545(2) 0.0500 1.0000 Uani . . . . . .
C63 C -0.2372(4) 1.0167(2) 0.0598(2) 0.0498 1.0000 Uani . . . . . .
C64 C -0.2615(4) 1.0501(3) 0.1117(3) 0.0487 1.0000 Uani . . . . . .
H641 H -0.3232 1.0745 0.1144 0.0548 1.0000 Uiso R . . . . .
H631 H -0.2844 1.0171 0.0275 0.0570 1.0000 Uiso R . . . . .
H621 H -0.1279 0.9625 0.0182 0.0561 1.0000 Uiso R . . . . .
H611 H -0.0122 0.9580 0.1004 0.0429 1.0000 Uiso R . . . . .
C65 C -0.1974(4) 1.0384(2) 0.2713(2) 0.0434 1.0000 Uani . . . . . .
C66 C -0.1057(4) 1.0022(2) 0.2706(2) 0.0400 1.0000 Uani . . . . . .
C67 C -0.0874(4) 0.9552(3) 0.3149(2) 0.0521 1.0000 Uani . . . . . .
C68 C -0.1621(5) 0.9464(3) 0.3598(3) 0.0719 1.0000 Uani . . . . . .
C69 C -0.2521(6) 0.9824(4) 0.3608(3) 0.0754 1.0000 Uani . . . . . .
C70 C -0.2712(4) 1.0293(3) 0.3165(3) 0.0627 1.0000 Uani . . . . . .
H701 H -0.3327 1.0539 0.3165 0.0739 1.0000 Uiso R . . . . .
H691 H -0.3017 0.9765 0.3914 0.0920 1.0000 Uiso R . . . . .
H681 H -0.1514 0.9149 0.3893 0.0809 1.0000 Uiso R . . . . .
H671 H -0.0264 0.9303 0.3142 0.0611 1.0000 Uiso R . . . . .
H581 H -0.2692 1.1122 0.2209 0.0490 1.0000 Uiso R . . . . .
C71 C 0.1425(4) 0.9944(2) 0.2638(2) 0.0427 1.0000 Uani . . . . . .
C72 C 0.2258(4) 0.9539(2) 0.2786(2) 0.0459 1.0000 Uani . . . . . .
H721 H 0.2767 0.9680 0.3059 0.0538 1.0000 Uiso R . . . . .
H711 H 0.1365 1.0351 0.2826 0.0478 1.0000 Uiso R . . . . .
H491 H 0.0226 0.8979 0.1725 0.0357 1.0000 Uiso R . . . . .
H481 H 0.1623 0.8310 0.1956 0.0361 1.0000 Uiso R . . . . .
C73 C 0.4693(7) 0.9285(5) 0.3686(4) 0.0681 0.7863(17) Uani . U P 1 1 .
C74 C 0.411(2) 0.9148(15) 0.3985(12) 0.0565 0.2137(17) Uani . U P 1 2 .
C75 C 0.450(2) 0.9723(16) 0.3722(13) 0.0551 0.2137(17) Uani . U P 1 2 .
H731 H 0.4282 0.9666 0.3620 0.1082 0.7863(17) Uiso R . P 1 1 .
H751 H 0.4416 0.9781 0.3296 0.0600 0.2137(17) Uiso R . P 1 2 .
C76 C 0.485(2) 1.0236(14) 0.4018(11) 0.0594 0.2137(17) Uani . U P 1 2 .
C77 C 0.490(2) 1.0246(16) 0.4638(12) 0.0654 0.2137(17) Uani . U P 1 2 .
C78 C 0.460(2) 0.9692(16) 0.4934(12) 0.0700 0.2137(17) Uani . U P 1 2 .
C79 C 0.413(2) 0.9189(16) 0.4621(12) 0.0672 0.2137(17) Uani . U P 1 2 .
H791 H 0.3833 0.8832 0.4833 0.0600 0.2137(17) Uiso R . P 1 2 .
H761 H 0.5123 1.0609 0.3816 0.0600 0.2137(17) Uiso R . P 1 2 .
H733 H 0.4932 0.9277 0.4096 0.1082 0.7863(17) Uiso R . P 1 1 .
H732 H 0.5278 0.9290 0.3421 0.1082 0.7863(17) Uiso R . P 1 1 .
C80 C 0.2697(6) 0.8547(4) 0.4068(3) 0.0491 0.7863(17) Uani . U P 1 1 .
C81 C 0.248(3) 0.813(2) 0.4044(14) 0.0628 0.2137(17) Uani . U P 1 2 .
C82 C 0.1901(7) 0.8082(4) 0.3984(4) 0.0625 0.7863(17) Uani . U P 1 1 .
H821 H 0.2002 0.7727 0.3693 0.0821 0.7863(17) Uiso R . P 1 1 .
C83 C 0.0999(7) 0.8089(4) 0.4328(4) 0.0715 0.7863(17) Uani . U P 1 1 .
C84 C 0.0848(7) 0.8553(4) 0.4777(4) 0.0692 0.7863(17) Uani . U P 1 1 .
C85 C 0.1617(7) 0.9016(4) 0.4887(4) 0.0684 0.7863(17) Uani . U P 1 1 .
C86 C 0.2547(6) 0.9000(4) 0.4524(3) 0.0613 0.7863(17) Uani . U P 1 1 .
H861 H 0.3092 0.9317 0.4502 0.0872 0.7863(17) Uiso R . P 1 1 .
H851 H 0.1505 0.9348 0.5207 0.0958 0.7863(17) Uiso R . P 1 1 .
H841 H 0.0186 0.8552 0.5020 0.0918 0.7863(17) Uiso R . P 1 1 .
H831 H 0.0443 0.7778 0.4242 0.0971 0.7863(17) Uiso R . P 1 1 .
H771 H 0.5140 1.0618 0.4855 0.0777 0.2137(17) Uiso R . P 1 2 .
H781 H 0.4695 0.9668 0.5357 0.0833 0.2137(17) Uiso R . P 1 2 .
H811 H 0.2650 0.8116 0.4465 0.0759 0.2136(17) Uiso R . P 1 2 .
H812 H 0.1861 0.8378 0.3984 0.0759 0.2136(17) Uiso R . P 1 2 .
H813 H 0.2367 0.7696 0.3900 0.0759 0.2136(17) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4293(11)
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 . C2 . 1.729(7) yes
C2 . Cl3 . 1.716(7) yes
C2 . H21 . 0.974 no
C2 . H22 . 0.973 no
Si4 . C5 . 1.868(5) yes
Si4 . C8 . 1.864(5) yes
Si4 . C73 . 1.943(8) yes
Si4 . C80 . 1.806(8) yes
Si4 . C5 . 1.868(5) yes
Si4 . C8 . 1.864(5) yes
Si4 . C74 . 1.63(3) yes
Si4 . C81 . 2.17(4) yes
C5 . C6 . 1.350(7) yes
C5 . C47 . 1.477(6) yes
C6 . C7 . 1.507(6) yes
C6 . C41 . 1.493(6) yes
C7 . C8 . 1.357(6) yes
C7 . C35 . 1.482(7) yes
C8 . C9 . 1.486(6) yes
C9 . C10 . 1.398(7) yes
C9 . C34 . 1.379(7) yes
C10 . C11 . 1.379(6) yes
C10 . H101 . 0.930 no
C11 . C12 . 1.392(6) yes
C11 . H111 . 0.929 no
C12 . C13 . 1.522(6) yes
C12 . C33 . 1.385(7) yes
C13 . C14 . 1.556(6) yes
C13 . C18 . 1.557(6) yes
C13 . C24 . 1.554(7) yes
C14 . C15 . 1.413(6) yes
C14 . C32 . 1.388(6) yes
C15 . C16 . 1.515(7) yes
C15 . C29 . 1.374(7) yes
C16 . C17 . 1.518(7) yes
C16 . C23 . 1.507(7) yes
C16 . H161 . 0.972 no
C17 . C18 . 1.414(6) yes
C17 . C22 . 1.385(7) yes
C18 . C19 . 1.374(7) yes
C19 . C20 . 1.391(7) yes
C19 . H191 . 0.937 no
C20 . C21 . 1.376(7) yes
C20 . H201 . 0.936 no
C21 . C22 . 1.366(7) yes
C21 . H211 . 0.933 no
C22 . H221 . 0.922 no
C23 . C24 . 1.402(7) yes
C23 . C28 . 1.379(7) yes
C24 . C25 . 1.387(7) yes
C25 . C26 . 1.379(8) yes
C25 . H251 . 0.941 no
C26 . C27 . 1.376(9) yes
C26 . H261 . 0.938 no
C27 . C28 . 1.380(9) yes
C27 . H271 . 0.931 no
C28 . H281 . 0.940 no
C29 . C30 . 1.382(7) yes
C29 . H291 . 0.930 no
C30 . C31 . 1.373(7) yes
C30 . H301 . 0.937 no
C31 . C32 . 1.386(7) yes
C31 . H311 . 0.940 no
C32 . H321 . 0.930 no
C33 . C34 . 1.385(7) yes
C33 . H331 . 0.943 no
C34 . H341 . 0.938 no
C35 . C36 . 1.406(7) yes
C35 . C40 . 1.384(7) yes
C36 . C37 . 1.385(8) yes
C36 . H361 . 0.945 no
C37 . C38 . 1.362(9) yes
C37 . H371 . 0.939 no
C38 . C39 . 1.361(9) yes
C38 . H381 . 0.930 no
C39 . C40 . 1.370(7) yes
C39 . H391 . 0.937 no
C40 . H401 . 0.943 no
C41 . C42 . 1.384(7) yes
C41 . C46 . 1.398(7) yes
C42 . C43 . 1.406(8) yes
C42 . H421 . 0.942 no
C43 . C44 . 1.383(10) yes
C43 . H431 . 0.925 no
C44 . C45 . 1.340(10) yes
C44 . H441 . 0.935 no
C45 . C46 . 1.359(8) yes
C45 . H451 . 0.948 no
C46 . H461 . 0.926 no
C47 . C48 . 1.390(6) yes
C47 . C72 . 1.382(7) yes
C48 . C49 . 1.395(6) yes
C48 . H481 . 0.934 no
C49 . C50 . 1.390(6) yes
C49 . H491 . 0.928 no
C50 . C51 . 1.521(6) yes
C50 . C71 . 1.374(6) yes
C51 . C52 . 1.558(6) yes
C51 . C60 . 1.557(6) yes
C51 . C66 . 1.560(7) yes
C52 . C53 . 1.401(6) yes
C52 . C57 . 1.385(6) yes
C53 . C54 . 1.376(7) yes
C53 . C58 . 1.527(7) yes
C54 . C55 . 1.388(7) yes
C54 . H541 . 0.930 no
C55 . C56 . 1.367(7) yes
C55 . H551 . 0.928 no
C56 . C57 . 1.402(7) yes
C56 . H561 . 0.936 no
C57 . H571 . 0.935 no
C58 . C59 . 1.519(7) yes
C58 . C65 . 1.505(7) yes
C58 . H581 . 0.981 no
C59 . C60 . 1.404(6) yes
C59 . C64 . 1.393(7) yes
C60 . C61 . 1.382(6) yes
C61 . C62 . 1.401(7) yes
C61 . H611 . 0.932 no
C62 . C63 . 1.367(7) yes
C62 . H621 . 0.932 no
C63 . C64 . 1.370(7) yes
C63 . H631 . 0.928 no
C64 . H641 . 0.934 no
C65 . C66 . 1.386(7) yes
C65 . C70 . 1.387(8) yes
C66 . C67 . 1.388(7) yes
C67 . C68 . 1.388(8) yes
C67 . H671 . 0.931 no
C68 . C69 . 1.366(9) yes
C68 . H681 . 0.926 no
C69 . C70 . 1.389(9) yes
C69 . H691 . 0.935 no
C70 . H701 . 0.934 no
C71 . C72 . 1.387(7) yes
C71 . H711 . 0.933 no
C72 . H721 . 0.927 no
C73 . H731 . 0.950 no
C73 . H733 . 0.950 no
C73 . H732 . 0.950 no
C74 . C75 . 1.41(5) yes
C74 . C79 . 1.40(4) yes
C75 . H751 . 0.950 no
C75 . C76 . 1.31(4) yes
C76 . C77 . 1.36(4) yes
C76 . H761 . 0.950 no
C77 . C78 2_676 1.14(3) yes
C77 . H781 2_676 0.548 no
C77 . C78 . 1.37(4) yes
C77 . H771 . 0.950 no
C78 . C78 2_676 1.65(6) yes
C78 . H771 2_676 0.852 no
C78 . C79 . 1.37(4) yes
C78 . H781 . 0.938 no
C79 . H791 . 0.950 no
C80 . C82 . 1.405(12) yes
C80 . C86 . 1.380(11) yes
C81 . H811 . 0.950 no
C81 . H812 . 0.950 no
C81 . H813 . 0.950 no
C82 . H821 . 0.978 no
C82 . C83 . 1.382(12) yes
C83 . C84 . 1.385(11) yes
C83 . H831 . 0.973 no
C84 . C85 . 1.386(11) yes
C84 . H841 . 1.003 no
C85 . C86 . 1.436(11) yes
C85 . H851 . 0.990 no
C86 . H861 . 0.953 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
Cl1 . C2 . Cl3 . 113.4(4) yes
Cl1 . C2 . H21 . 108.7 no
Cl3 . C2 . H21 . 108.4 no
Cl1 . C2 . H22 . 108.3 no
Cl3 . C2 . H22 . 108.3 no
H21 . C2 . H22 . 109.7 no
C5 . Si4 . C8 . 92.1(2) yes
C5 . Si4 . C73 . 113.2(3) yes
C8 . Si4 . C73 . 106.5(3) yes
C5 . Si4 . C80 . 110.4(3) yes
C8 . Si4 . C80 . 122.8(3) yes
C73 . Si4 . C80 . 110.7(4) yes
C5 . Si4 . C8 . 92.1(2) yes
C5 . Si4 . C74 . 133.2(10) yes
C8 . Si4 . C74 . 122.0(9) yes
C5 . Si4 . C81 . 102.1(9) yes
C8 . Si4 . C81 . 102.0(11) yes
C74 . Si4 . C81 . 100.8(16) yes
Si4 . C5 . C6 . 107.9(3) yes
Si4 . C5 . C47 . 122.2(3) yes
C6 . C5 . C47 . 129.4(4) yes
C5 . C6 . C7 . 116.3(4) yes
C5 . C6 . C41 . 123.9(4) yes
C7 . C6 . C41 . 119.8(4) yes
C6 . C7 . C8 . 115.3(4) yes
C6 . C7 . C35 . 121.2(4) yes
C8 . C7 . C35 . 123.4(4) yes
C7 . C8 . Si4 . 108.3(3) yes
C7 . C8 . C9 . 127.7(4) yes
Si4 . C8 . C9 . 122.7(3) yes
C8 . C9 . C10 . 122.6(4) yes
C8 . C9 . C34 . 119.9(4) yes
C10 . C9 . C34 . 116.8(4) yes
C9 . C10 . C11 . 121.0(4) yes
C9 . C10 . H101 . 120.1 no
C11 . C10 . H101 . 118.9 no
C10 . C11 . C12 . 121.9(5) yes
C10 . C11 . H111 . 119.0 no
C12 . C11 . H111 . 119.0 no
C11 . C12 . C13 . 121.8(4) yes
C11 . C12 . C33 . 116.9(4) yes
C13 . C12 . C33 . 120.2(4) yes
C12 . C13 . C14 . 118.1(4) yes
C12 . C13 . C18 . 117.0(4) yes
C14 . C13 . C18 . 101.4(3) yes
C12 . C13 . C24 . 107.7(4) yes
C14 . C13 . C24 . 104.8(4) yes
C18 . C13 . C24 . 106.7(3) yes
C13 . C14 . C15 . 112.7(4) yes
C13 . C14 . C32 . 128.4(4) yes
C15 . C14 . C32 . 118.7(4) yes
C14 . C15 . C16 . 113.7(4) yes
C14 . C15 . C29 . 120.2(4) yes
C16 . C15 . C29 . 126.1(4) yes
C15 . C16 . C17 . 104.8(4) yes
C15 . C16 . C23 . 106.3(4) yes
C17 . C16 . C23 . 108.2(4) yes
C15 . C16 . H161 . 111.2 no
C17 . C16 . H161 . 113.5 no
C23 . C16 . H161 . 112.3 no
C16 . C17 . C18 . 113.3(4) yes
C16 . C17 . C22 . 126.7(4) yes
C18 . C17 . C22 . 119.7(4) yes
C13 . C18 . C17 . 112.9(4) yes
C13 . C18 . C19 . 128.1(4) yes
C17 . C18 . C19 . 118.7(4) yes
C18 . C19 . C20 . 120.3(4) yes
C18 . C19 . H191 . 119.5 no
C20 . C19 . H191 . 120.2 no
C19 . C20 . C21 . 120.7(5) yes
C19 . C20 . H201 . 120.5 no
C21 . C20 . H201 . 118.8 no
C20 . C21 . C22 . 119.6(5) yes
C20 . C21 . H211 . 120.6 no
C22 . C21 . H211 . 119.8 no
C17 . C22 . C21 . 120.9(4) yes
C17 . C22 . H221 . 119.6 no
C21 . C22 . H221 . 119.5 no
C16 . C23 . C24 . 112.2(4) yes
C16 . C23 . C28 . 126.9(5) yes
C24 . C23 . C28 . 120.8(5) yes
C13 . C24 . C23 . 114.7(4) yes
C13 . C24 . C25 . 126.4(4) yes
C23 . C24 . C25 . 118.8(5) yes
C24 . C25 . C26 . 119.9(5) yes
C24 . C25 . H251 . 118.7 no
C26 . C25 . H251 . 121.4 no
C25 . C26 . C27 . 120.8(6) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 119.1 no
C26 . C27 . C28 . 120.2(6) yes
C26 . C27 . H271 . 119.3 no
C28 . C27 . H271 . 120.4 no
C27 . C28 . C23 . 119.4(6) yes
C27 . C28 . H281 . 121.0 no
C23 . C28 . H281 . 119.5 no
C15 . C29 . C30 . 120.2(5) yes
C15 . C29 . H291 . 120.2 no
C30 . C29 . H291 . 119.6 no
C29 . C30 . C31 . 120.2(5) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 119.7 no
C30 . C31 . C32 . 120.6(5) yes
C30 . C31 . H311 . 119.3 no
C32 . C31 . H311 . 120.2 no
C14 . C32 . C31 . 120.1(4) yes
C14 . C32 . H321 . 119.8 no
C31 . C32 . H321 . 120.1 no
C12 . C33 . C34 . 121.1(5) yes
C12 . C33 . H331 . 119.5 no
C34 . C33 . H331 . 119.4 no
C33 . C34 . C9 . 122.2(5) yes
C33 . C34 . H341 . 118.8 no
C9 . C34 . H341 . 119.0 no
C7 . C35 . C36 . 119.8(4) yes
C7 . C35 . C40 . 122.1(4) yes
C36 . C35 . C40 . 118.1(5) yes
C35 . C36 . C37 . 120.0(5) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C38 . 120.1(6) yes
C36 . C37 . H371 . 119.5 no
C38 . C37 . H371 . 120.3 no
C37 . C38 . C39 . 120.5(6) yes
C37 . C38 . H381 . 119.3 no
C39 . C38 . H381 . 120.2 no
C38 . C39 . C40 . 120.6(6) yes
C38 . C39 . H391 . 119.4 no
C40 . C39 . H391 . 120.0 no
C35 . C40 . C39 . 120.8(5) yes
C35 . C40 . H401 . 119.6 no
C39 . C40 . H401 . 119.7 no
C6 . C41 . C42 . 120.4(5) yes
C6 . C41 . C46 . 121.5(4) yes
C42 . C41 . C46 . 118.0(5) yes
C41 . C42 . C43 . 119.2(6) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 120.8 no
C42 . C43 . C44 . 120.0(6) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 120.2 no
C43 . C44 . C45 . 120.5(6) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C46 . 120.3(7) yes
C44 . C45 . H451 . 120.0 no
C46 . C45 . H451 . 119.7 no
C41 . C46 . C45 . 121.9(6) yes
C41 . C46 . H461 . 119.2 no
C45 . C46 . H461 . 118.9 no
C5 . C47 . C48 . 124.9(4) yes
C5 . C47 . C72 . 118.0(4) yes
C48 . C47 . C72 . 116.8(4) yes
C47 . C48 . C49 . 121.1(4) yes
C47 . C48 . H481 . 119.6 no
C49 . C48 . H481 . 119.3 no
C48 . C49 . C50 . 121.5(4) yes
C48 . C49 . H491 . 119.1 no
C50 . C49 . H491 . 119.4 no
C49 . C50 . C51 . 123.2(4) yes
C49 . C50 . C71 . 117.1(4) yes
C51 . C50 . C71 . 118.7(4) yes
C50 . C51 . C52 . 116.0(4) yes
C50 . C51 . C60 . 119.3(4) yes
C52 . C51 . C60 . 100.8(3) yes
C50 . C51 . C66 . 108.3(4) yes
C52 . C51 . C66 . 105.4(4) yes
C60 . C51 . C66 . 105.8(3) yes
C51 . C52 . C53 . 113.8(4) yes
C51 . C52 . C57 . 127.2(4) yes
C53 . C52 . C57 . 118.8(4) yes
C52 . C53 . C54 . 121.0(4) yes
C52 . C53 . C58 . 113.0(4) yes
C54 . C53 . C58 . 125.8(4) yes
C53 . C54 . C55 . 119.7(4) yes
C53 . C54 . H541 . 119.6 no
C55 . C54 . H541 . 120.7 no
C54 . C55 . C56 . 120.0(4) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 120.4 no
C55 . C56 . C57 . 120.7(4) yes
C55 . C56 . H561 . 120.2 no
C57 . C56 . H561 . 119.2 no
C56 . C57 . C52 . 119.7(4) yes
C56 . C57 . H571 . 120.0 no
C52 . C57 . H571 . 120.3 no
C53 . C58 . C59 . 104.1(4) yes
C53 . C58 . C65 . 107.6(4) yes
C59 . C58 . C65 . 106.7(4) yes
C53 . C58 . H581 . 112.5 no
C59 . C58 . H581 . 113.1 no
C65 . C58 . H581 . 112.2 no
C58 . C59 . C60 . 114.2(4) yes
C58 . C59 . C64 . 125.2(4) yes
C60 . C59 . C64 . 120.4(5) yes
C51 . C60 . C59 . 112.6(4) yes
C51 . C60 . C61 . 128.1(4) yes
C59 . C60 . C61 . 119.0(4) yes
C60 . C61 . C62 . 120.0(5) yes
C60 . C61 . H611 . 119.9 no
C62 . C61 . H611 . 120.1 no
C61 . C62 . C63 . 119.8(5) yes
C61 . C62 . H621 . 119.6 no
C63 . C62 . H621 . 120.6 no
C62 . C63 . C64 . 121.5(5) yes
C62 . C63 . H631 . 119.7 no
C64 . C63 . H631 . 118.9 no
C59 . C64 . C63 . 119.2(5) yes
C59 . C64 . H641 . 119.8 no
C63 . C64 . H641 . 121.1 no
C58 . C65 . C66 . 112.9(4) yes
C58 . C65 . C70 . 126.2(5) yes
C66 . C65 . C70 . 121.0(5) yes
C51 . C66 . C65 . 114.8(4) yes
C51 . C66 . C67 . 125.1(4) yes
C65 . C66 . C67 . 120.1(5) yes
C66 . C67 . C68 . 118.4(5) yes
C66 . C67 . H671 . 120.3 no
C68 . C67 . H671 . 121.4 no
C67 . C68 . C69 . 121.7(6) yes
C67 . C68 . H681 . 119.4 no
C69 . C68 . H681 . 119.0 no
C68 . C69 . C70 . 120.3(6) yes
C68 . C69 . H691 . 121.2 no
C70 . C69 . H691 . 118.5 no
C69 . C70 . C65 . 118.6(6) yes
C69 . C70 . H701 . 121.1 no
C65 . C70 . H701 . 120.3 no
C50 . C71 . C72 . 121.6(4) yes
C50 . C71 . H711 . 118.7 no
C72 . C71 . H711 . 119.7 no
C71 . C72 . C47 . 121.9(4) yes
C71 . C72 . H721 . 119.9 no
C47 . C72 . H721 . 118.2 no
Si4 . C73 . H731 . 106.0 no
Si4 . C73 . H733 . 109.8 no
H731 . C73 . H733 . 109.5 no
Si4 . C73 . H732 . 112.5 no
H731 . C73 . H732 . 109.5 no
H733 . C73 . H732 . 109.5 no
Si4 . C74 . C75 . 118(2) yes
Si4 . C74 . C79 . 131(3) yes
C75 . C74 . C79 . 111(3) yes
C74 . C75 . H751 . 118.2 no
C74 . C75 . C76 . 126(3) yes
H751 . C75 . C76 . 115.1 no
C75 . C76 . C77 . 121(3) yes
C75 . C76 . H761 . 122.4 no
C77 . C76 . H761 . 116.3 no
C76 . C77 . C78 2_676 148(3) yes
C76 . C77 . H781 2_676 93.4 no
C78 2_676 C77 . H781 2_676 54.6 no
C76 . C77 . C78 . 117(3) yes
C78 2_676 C77 . C78 . 82(3) yes
H781 2_676 C77 . C78 . 121.6 no
C76 . C77 . H771 . 121.8 no
C78 2_676 C77 . H771 . 46.9 no
H781 2_676 C77 . H771 . 55.1 no
C78 . C77 . H771 . 121.2 no
C78 2_676 C78 . C77 . 43.3(20) yes
C78 2_676 C78 . H771 2_676 103.7 no
C77 . C78 . H771 2_676 140.4 no
C78 2_676 C78 . C77 2_676 55(2) yes
C77 . C78 . C77 2_676 98(3) yes
H771 2_676 C78 . C77 2_676 54.6 no
C78 2_676 C78 . C79 . 158(4) yes
C77 . C78 . C79 . 121(3) yes
H771 2_676 C78 . C79 . 83.0 no
C77 2_676 C78 . C79 . 137(4) yes
C78 2_676 C78 . H781 . 77.8 no
C77 . C78 . H781 . 118.8 no
H771 2_676 C78 . H781 . 51.3 no
C77 2_676 C78 . H781 . 28.4 no
C79 . C78 . H781 . 120.7 no
C74 . C79 . C78 . 123(3) yes
C74 . C79 . H791 . 115.9 no
C78 . C79 . H791 . 120.6 no
Si4 . C80 . C82 . 117.9(6) yes
Si4 . C80 . C86 . 125.4(6) yes
C82 . C80 . C86 . 116.5(7) yes
Si4 . C81 . H811 . 110.0 no
Si4 . C81 . H812 . 110.3 no
H811 . C81 . H812 . 109.5 no
Si4 . C81 . H813 . 108.2 no
H811 . C81 . H813 . 109.5 no
H812 . C81 . H813 . 109.5 no
C80 . C82 . H821 . 119.4 no
C80 . C82 . C83 . 121.8(8) yes
H821 . C82 . C83 . 118.7 no
C82 . C83 . C84 . 121.2(8) yes
C82 . C83 . H831 . 119.9 no
C84 . C83 . H831 . 118.8 no
C83 . C84 . C85 . 119.4(8) yes
C83 . C84 . H841 . 120.1 no
C85 . C84 . H841 . 120.5 no
C84 . C85 . C86 . 118.4(7) yes
C84 . C85 . H851 . 119.2 no
C86 . C85 . H851 . 122.4 no
C85 . C86 . C80 . 122.6(7) yes
C85 . C86 . H861 . 128.3 no
C80 . C86 . H861 . 108.4 no
C77 . H771 . C78 2_676 78.5 no
C78 . H781 . C77 2_676 97.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C73 . H733 . C78 . 140.3(8) 0.950 2.075 2.870(11) yes
C86 . H861 . C78 . 145.6(9) 0.953 2.275 3.108(11) yes
C86 . H861 . C79 . 124.4(15) 0.953 1.381 2.074(11) yes
C77 . H771 . C79 2_676 141.4(17) 0.950 1.524 2.343(11) yes
C78 . H781 . C75 2_676 143(3) 0.938 2.585 3.383(11) yes
C78 . H781 . C76 2_676 161(4) 0.938 1.499 2.407(11) yes
C80 . H812 . C83 . 139(3) 1.137 1.463 2.435(11) yes


# start Validation Reply Form
_vrf_PLAT027_1                   
;
PROBLEM: _diffrn_reflns_theta_full (too) Low ............      21.00 Deg.
RESPONSE: no significant scattering beyond 1.0 angstrom resolution; therefore
data were collected to be full at only approximately 1.0 angstrom
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ka70
_database_code_depnum_ccdc_archive 'CCDC 1963526'
loop_
_audit_author_name
_audit_author_address
'Arie van der Lee'
;University of Montpellier
France
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
_audit_creation_date             2019-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H50 Si'
_chemical_formula_sum            'C70 H50 Si'
_chemical_formula_weight         919.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 Si1 H1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   44.829(2)
_cell_length_b                   8.2264(4)
_cell_length_c                   13.4840(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.690(4)
_cell_angle_gamma                90
_cell_volume                     4970.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3154
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9795
_cell_measurement_theta_min      2.7141
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.999
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.1644
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15767
_diffrn_reflns_point_group_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   46.00   88.00   1.0000  375.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2426 -142.0000  251.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega   50.00  117.00   1.0000  375.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2426    0.0000  330.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   54.00   1.0000  375.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2426  -45.0000  300.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega  -15.00   40.00   1.0000  375.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2426   45.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   12.00   1.0000  375.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2426   45.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega -115.00  -80.00   1.0000  375.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.7582 -129.0000  242.0000 35
;
_diffrn_measurement_device_type  
'Goniometer KM4/Xcalibur, detector: Sapphire2 (large Be window)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0025672401
_diffrn_orient_matrix_UB_12      -0.0851668220
_diffrn_orient_matrix_UB_13      -0.0044791213
_diffrn_orient_matrix_UB_21      0.0156371084
_diffrn_orient_matrix_UB_22      -0.0143358239
_diffrn_orient_matrix_UB_23      0.0031625652
_diffrn_orient_matrix_UB_31      -0.0007022307
_diffrn_orient_matrix_UB_32      -0.0060061149
_diffrn_orient_matrix_UB_33      0.0525244811
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.615
_reflns_Friedel_fraction_full    0.593
_reflns_Friedel_fraction_max     0.523
_reflns_number_gt                2798
_reflns_number_total             6994
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan  8 2009,16:24:04)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 840 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(10)
_refine_ls_extinction_coef       0.0081(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     1054
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      0.834
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0974P)²+1.0000sinθ/λ] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3 \\sim C4A-C3A \\sim C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C3A-C31A \\sim C2A-C37A
 with sigma of 0.02
3. Restrained planarity
 Si1, C1, C2, C3, C4
 with sigma of 0.1
 Si1A, C1A, C2A, C3A, C4A
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.05 and sigma
for terminal atoms of 0.1
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4)
Uanis(C31A) = Uanis(C32A) = Uanis(C33A) = Uanis(C34A)
Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) =
Uanis(C11)
Uanis(C23) = Uanis(C24) = Uanis(C25)
Uanis(C69) = Uanis(C70)
Uanis(C39) = Uanis(C41)
Uanis(C46) = Uanis(C49) = Uanis(C50) = Uanis(C54) = Uanis(C60)
Uanis(Si1) = Uanis(Si1A)
Uanis(C37) = Uanis(C38) = Uanis(C42)
6. Others
 Sof(C1)=Sof(C4)=Sof(Si1)=Sof(C69)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70)=
 Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C2)=Sof(C3)=Sof(C31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=
 Sof(H41)=Sof(C42)=Sof(H42)=1-FVAR(1)
 Sof(C3A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C2A)=Sof(C37A)=Sof(C38A)=
 Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=
 Sof(C42A)=Sof(H42A)=Sof(Si1A)=Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C70A)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C1A)=Sof(C4A)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C14(H14), C52(H52)
7.b Aromatic/amide H refined with riding coordinates:
 C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C38A(H38A),
 C39A(H39A), C40A(H40A), C41A(H41A), C42A(H42A), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C6(H6),
 C7(H7), C9(H9), C10(H10), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C44(H44),
  C45(H45), C47(H47), C48(H48), C55(H55), C56(H56), C57(H57), C58(H58),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
7.c Fitted hexagon refined as free rotating group:
 C31A(C32A,C33A,C34A,C35A,C36A), C37A(C38A,C39A,C40A,C41A,C42A), C31(C32,C33,
 C34,C35,C36), C37(C38,C39,C40,C41,C42), C5(C6,C7,C8,C9,C10), C15(C16,C17,C18,
 C19,C20), C59(C60,C61,C62,C63,C64)
7.d Idealised Me refined as rotating group:
 C69A(H69A,H69B,H69C), C70A(H70A,H70B,H70C), C69(H69D,H69E,H69F), C70(H70D,
 H70E,H70F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3A C 0.1383(5) 0.757(4) 0.394(2) 0.039(5) Uani 0.506(13) 1 d D U P A 1
C31A C 0.1598(5) 0.888(3) 0.367(2) 0.066(5) Uani 0.506(13) 1 d D U P A 1
C32A C 0.1689(5) 0.991(3) 0.4439(16) 0.066(5) Uani 0.506(13) 1 d G U P A 1
H32A H 0.1602 0.9817 0.5071 0.080 Uiso 0.506(13) 1 calc R . P A 1
C33A C 0.1907(5) 1.108(3) 0.4284(16) 0.066(5) Uani 0.506(13) 1 d G U P A 1
H33A H 0.1969 1.1782 0.4809 0.080 Uiso 0.506(13) 1 calc R . P A 1
C34A C 0.2034(5) 1.122(3) 0.3360(18) 0.066(5) Uani 0.506(13) 1 d G U P A 1
H34A H 0.2183 1.2013 0.3254 0.080 Uiso 0.506(13) 1 calc R . P A 1
C35A C 0.1943(6) 1.019(3) 0.2591(15) 0.069(7) Uani 0.506(13) 1 d G U P A 1
H35A H 0.2030 1.0280 0.1960 0.083 Uiso 0.506(13) 1 calc R . P A 1
C36A C 0.1725(6) 0.902(3) 0.2747(17) 0.073(8) Uani 0.506(13) 1 d G U P A 1
H36A H 0.1663 0.8316 0.2221 0.087 Uiso 0.506(13) 1 calc R . P A 1
C2A C 0.1050(5) 0.771(3) 0.372(2) 0.040(5) Uani 0.506(13) 1 d D U P A 1
C37A C 0.0902(5) 0.906(2) 0.3136(17) 0.038(6) Uani 0.506(13) 1 d D U P A 1
C38A C 0.0674(5) 0.988(3) 0.3600(15) 0.042(7) Uani 0.506(13) 1 d G U P A 1
H38A H 0.0610 0.9528 0.4232 0.050 Uiso 0.506(13) 1 calc R . P A 1
C39A C 0.0538(5) 1.121(3) 0.3141(19) 0.069(11) Uani 0.506(13) 1 d G U P A 1
H39A H 0.0382 1.1770 0.3459 0.083 Uiso 0.506(13) 1 calc R . P A 1
C40A C 0.0630(6) 1.172(3) 0.222(2) 0.062(10) Uani 0.506(13) 1 d G U P A 1
H40A H 0.0537 1.2634 0.1904 0.075 Uiso 0.506(13) 1 calc R . P A 1
C41A C 0.0858(6) 1.091(3) 0.1753(16) 0.065(10) Uani 0.506(13) 1 d G U P A 1
H41A H 0.0922 1.1257 0.1121 0.078 Uiso 0.506(13) 1 calc R . P A 1
C42A C 0.0994(5) 0.957(3) 0.2212(17) 0.073(10) Uani 0.506(13) 1 d G U P A 1
H42A H 0.1151 0.9015 0.1894 0.088 Uiso 0.506(13) 1 calc R . P A 1
Si1A Si 0.1146(8) 0.479(6) 0.457(2) 0.046(3) Uani 0.506(13) 1 d . U P A 1
C69A C 0.1025(10) 0.412(6) 0.586(3) 0.076(9) Uani 0.506(13) 1 d . U P A 1
H69A H 0.1166 0.3312 0.6125 0.114 Uiso 0.506(13) 1 calc GR . P A 1
H69B H 0.0825 0.3635 0.5803 0.114 Uiso 0.506(13) 1 calc GR . P A 1
H69C H 0.1021 0.5061 0.6299 0.114 Uiso 0.506(13) 1 calc GR . P A 1
C70A C 0.1223(11) 0.304(5) 0.371(3) 0.082(10) Uani 0.506(13) 1 d . U P A 1
H70A H 0.1045 0.2352 0.3644 0.122 Uiso 0.506(13) 1 calc GR . P A 1
H70B H 0.1390 0.2395 0.3983 0.122 Uiso 0.506(13) 1 calc GR . P A 1
H70C H 0.1274 0.3464 0.3058 0.122 Uiso 0.506(13) 1 calc GR . P A 1
C1A C 0.0885(7) 0.637(4) 0.396(2) 0.040(5) Uani 0.506(13) 1 d D U P A 1
C4A C 0.1465(9) 0.623(4) 0.451(2) 0.040(5) Uani 0.506(13) 1 d D U P A 1
C1 C 0.0872(10) 0.622(5) 0.444(2) 0.046(3) Uani 0.494(13) 1 d D U P A 2
C4 C 0.1439(8) 0.620(4) 0.501(2) 0.046(3) Uani 0.494(13) 1 d D U P A 2
Si1 Si 0.1186(8) 0.485(6) 0.439(2) 0.046(3) Uani 0.494(13) 1 d . U P A 2
C69 C 0.1140(8) 0.310(5) 0.519(2) 0.048(5) Uani 0.494(13) 1 d . U P A 2
H69D H 0.1054 0.3456 0.5816 0.072 Uiso 0.494(13) 1 calc GR . P A 2
H69E H 0.1334 0.2591 0.5328 0.072 Uiso 0.494(13) 1 calc GR . P A 2
H69F H 0.1005 0.2315 0.4864 0.072 Uiso 0.494(13) 1 calc GR . P A 2
C70 C 0.1310(9) 0.420(5) 0.317(2) 0.048(5) Uani 0.494(13) 1 d . U P A 2
H70D H 0.1152 0.3557 0.2836 0.072 Uiso 0.494(13) 1 calc GR . P A 2
H70E H 0.1490 0.3533 0.3248 0.072 Uiso 0.494(13) 1 calc GR . P A 2
H70F H 0.1353 0.5156 0.2764 0.072 Uiso 0.494(13) 1 calc GR . P A 2
C2 C 0.0966(6) 0.759(4) 0.496(2) 0.046(3) Uani 0.494(13) 1 d D U P A 2
C3 C 0.1292(6) 0.757(4) 0.532(2) 0.046(3) Uani 0.494(13) 1 d D U P A 2
C31 C 0.1414(5) 0.918(3) 0.5795(18) 0.051(7) Uani 0.494(13) 1 d . U P A 2
C32 C 0.1343(5) 0.963(3) 0.6752(17) 0.049(8) Uani 0.494(13) 1 d G U P A 2
H32 H 0.1183 0.9104 0.7072 0.059 Uiso 0.494(13) 1 calc R . P A 2
C33 C 0.1504(6) 1.084(4) 0.7241(16) 0.074(11) Uani 0.494(13) 1 d G U P A 2
H33 H 0.1455 1.1150 0.7895 0.088 Uiso 0.494(13) 1 calc R . P A 2
C34 C 0.1738(7) 1.161(3) 0.677(2) 0.074(11) Uani 0.494(13) 1 d G U P A 2
H34 H 0.1849 1.2437 0.7106 0.089 Uiso 0.494(13) 1 calc R . P A 2
C35 C 0.1810(5) 1.116(4) 0.581(2) 0.062(10) Uani 0.494(13) 1 d G U P A 2
H35 H 0.1970 1.1678 0.5494 0.075 Uiso 0.494(13) 1 calc R . P A 2
C36 C 0.1648(6) 0.994(4) 0.5326(16) 0.063(9) Uani 0.494(13) 1 d G U P A 2
H36 H 0.1697 0.9633 0.4672 0.076 Uiso 0.494(13) 1 calc R . P A 2
C37 C 0.0738(5) 0.893(3) 0.5278(16) 0.045(5) Uani 0.494(13) 1 d . U P A 2
C38 C 0.0625(5) 1.003(3) 0.4580(13) 0.045(5) Uani 0.494(13) 1 d G U P A 2
H38 H 0.0697 1.0030 0.3925 0.054 Uiso 0.494(13) 1 calc R . P A 2
C39 C 0.0406(5) 1.114(3) 0.4842(15) 0.067(7) Uani 0.494(13) 1 d G U P A 2
H39 H 0.0329 1.1893 0.4365 0.081 Uiso 0.494(13) 1 calc R . P A 2
C40 C 0.0301(5) 1.115(3) 0.5800(16) 0.053(7) Uani 0.494(13) 1 d G U P A 2
H40 H 0.0151 1.1903 0.5979 0.064 Uiso 0.494(13) 1 calc R . P A 2
C41 C 0.0413(5) 1.005(3) 0.6498(13) 0.067(7) Uani 0.494(13) 1 d G U P A 2
H41 H 0.0341 1.0050 0.7153 0.081 Uiso 0.494(13) 1 calc R . P A 2
C42 C 0.0632(5) 0.894(3) 0.6237(15) 0.045(5) Uani 0.494(13) 1 d G U P A 2
H42 H 0.0709 0.8187 0.6714 0.054 Uiso 0.494(13) 1 calc R . P A 2
C5 C 0.17768(18) 0.5968(14) 0.4975(7) 0.0438(16) Uani 1 1 d . U . . .
C6 C 0.1988(2) 0.5756(15) 0.4251(6) 0.0438(16) Uani 1 1 d G U . A .
H6 H 0.1932 0.5892 0.3570 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2280(2) 0.5344(15) 0.4522(7) 0.0438(16) Uani 1 1 d G U . A .
H7 H 0.2424 0.5199 0.4027 0.053 Uiso 1 1 calc R . . . .
C8 C 0.23605(18) 0.5145(14) 0.5518(8) 0.0438(16) Uani 1 1 d G U . A .
C9 C 0.2150(2) 0.5357(15) 0.6242(6) 0.0438(16) Uani 1 1 d G U . A .
H9 H 0.2205 0.5220 0.6922 0.053 Uiso 1 1 calc R . . . .
C10 C 0.1858(2) 0.5768(15) 0.5970(7) 0.0438(16) Uani 1 1 d G U . A .
H10 H 0.1714 0.5913 0.6465 0.053 Uiso 1 1 calc R . . . .
C11 C 0.2706(4) 0.494(3) 0.5790(14) 0.0438(16) Uani 1 1 d . U . . .
C12 C 0.2901(4) 0.402(2) 0.5032(12) 0.032(2) Uani 1 1 d . U . . .
C13 C 0.3207(4) 0.416(2) 0.5252(11) 0.028(3) Uani 1 1 d . U . . .
C14 C 0.3278(4) 0.506(3) 0.6218(13) 0.038(3) Uani 1 1 d . U . . .
H14 H 0.3497 0.5100 0.6388 0.046 Uiso 1 1 calc R . . . .
C15 C 0.3138(2) 0.6721(13) 0.6095(7) 0.032(3) Uani 1 1 d . U . . .
C16 C 0.2832(2) 0.6687(12) 0.5904(8) 0.034(2) Uani 1 1 d G U . . .
C17 C 0.26735(19) 0.8134(16) 0.5808(8) 0.038(4) Uani 1 1 d G U . . .
H17 H 0.2464 0.8110 0.5678 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2821(3) 0.9613(12) 0.5903(8) 0.042(4) Uani 1 1 d G U . . .
H18 H 0.2713 1.0602 0.5838 0.050 Uiso 1 1 calc R . . . .
C19 C 0.3128(3) 0.9647(12) 0.6094(8) 0.047(4) Uani 1 1 d G U . . .
H19 H 0.3229 1.0659 0.6159 0.057 Uiso 1 1 calc R . . . .
C20 C 0.3286(2) 0.8201(17) 0.6190(7) 0.041(4) Uani 1 1 d G U . . .
H20 H 0.3496 0.8224 0.6320 0.049 Uiso 1 1 calc R . . . .
C21 C 0.3099(4) 0.414(2) 0.6982(11) 0.033(4) Uani 1 1 d . U . . .
C22 C 0.2792(4) 0.405(2) 0.6771(12) 0.036(3) Uani 1 1 d . U . . .
C23 C 0.2618(5) 0.307(2) 0.7314(12) 0.039(3) Uani 1 1 d . U . . .
H23 H 0.2413 0.2933 0.7147 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2756(5) 0.222(2) 0.8172(13) 0.039(3) Uani 1 1 d . U . . .
H24 H 0.2636 0.1535 0.8561 0.046 Uiso 1 1 calc R . . . .
C25 C 0.3047(4) 0.239(3) 0.8421(12) 0.039(3) Uani 1 1 d . U . . .
H25 H 0.3130 0.1855 0.8988 0.046 Uiso 1 1 calc R . . . .
C26 C 0.3232(5) 0.341(2) 0.7817(11) 0.036(4) Uani 1 1 d . U . . .
H26 H 0.3438 0.3567 0.7982 0.044 Uiso 1 1 calc R . . . .
C27 C 0.3405(5) 0.335(3) 0.4681(14) 0.045(5) Uani 1 1 d . U . . .
H27 H 0.3612 0.3413 0.4847 0.054 Uiso 1 1 calc R . . . .
C28 C 0.3314(5) 0.248(2) 0.3900(14) 0.041(4) Uani 1 1 d . U . . .
H28 H 0.3459 0.2023 0.3482 0.049 Uiso 1 1 calc R . . . .
C29 C 0.3011(5) 0.222(3) 0.3673(14) 0.042(5) Uani 1 1 d . U . . .
H29 H 0.2943 0.1531 0.3148 0.050 Uiso 1 1 calc R . . . .
C30 C 0.2816(4) 0.306(3) 0.4287(13) 0.040(4) Uani 1 1 d . U . . .
H30 H 0.2608 0.2924 0.4161 0.048 Uiso 1 1 calc R . . . .
C43 C 0.0567(3) 0.589(2) 0.3812(13) 0.077(4) Uani 1 1 d . U . . .
C44 C 0.0446(3) 0.574(3) 0.2849(11) 0.085(5) Uani 1 1 d . U . . .
H44 H 0.0571 0.5903 0.2303 0.102 Uiso 1 1 calc R . . . .
C45 C 0.0155(3) 0.538(2) 0.2671(9) 0.051(3) Uani 1 1 d . U . . .
H45 H 0.0084 0.5345 0.2001 0.061 Uiso 1 1 calc R . . . .
C46 C -0.0045(2) 0.5053(14) 0.3416(7) 0.0204(13) Uani 1 1 d . U . . .
C47 C 0.0066(2) 0.5275(18) 0.4387(8) 0.038(3) Uani 1 1 d . U . . .
H47 H -0.0066 0.5193 0.4923 0.046 Uiso 1 1 calc R . . . .
C48 C 0.0364(3) 0.561(2) 0.4583(10) 0.067(4) Uani 1 1 d . U . . .
H48 H 0.0436 0.5653 0.5252 0.080 Uiso 1 1 calc R . . . .
C49 C -0.0366(4) 0.495(2) 0.3162(10) 0.0204(13) Uani 1 1 d . U . . .
C50 C -0.0563(4) 0.408(2) 0.3929(10) 0.0204(13) Uani 1 1 d . U . . .
C51 C -0.0867(4) 0.420(2) 0.3695(12) 0.030(4) Uani 1 1 d . U . . .
C52 C -0.0939(4) 0.511(2) 0.2729(12) 0.027(3) Uani 1 1 d . U . . .
H52 H -0.1158 0.5158 0.2569 0.033 Uiso 1 1 calc R . . . .
C53 C -0.0768(4) 0.420(2) 0.1948(11) 0.026(4) Uani 1 1 d . U . . .
C54 C -0.0464(4) 0.405(2) 0.2195(10) 0.0204(13) Uani 1 1 d . U . . .
C55 C -0.0289(4) 0.298(2) 0.1623(12) 0.028(3) Uani 1 1 d . U . . .
H55 H -0.0084 0.2824 0.1795 0.033 Uiso 1 1 calc R . . . .
C56 C -0.0411(5) 0.221(2) 0.0848(13) 0.038(4) Uani 1 1 d . U . . .
H56 H -0.0292 0.1490 0.0473 0.046 Uiso 1 1 calc R . . . .
C57 C -0.0711(5) 0.243(2) 0.0577(13) 0.044(4) Uani 1 1 d . U . . .
H57 H -0.0794 0.1906 0.0004 0.052 Uiso 1 1 calc R . . . .
C58 C -0.0881(4) 0.337(2) 0.1129(13) 0.040(5) Uani 1 1 d . U . . .
H58 H -0.1086 0.3486 0.0953 0.047 Uiso 1 1 calc R . . . .
C59 C -0.0802(2) 0.6789(11) 0.2829(7) 0.026(3) Uani 1 1 d . U . . .
C60 C -0.0498(2) 0.6712(11) 0.3057(8) 0.0204(13) Uani 1 1 d G U . . .
C61 C -0.03346(19) 0.8136(14) 0.3195(9) 0.036(4) Uani 1 1 d G U . . .
H61 H -0.0127 0.8083 0.3351 0.043 Uiso 1 1 calc R . . . .
C62 C -0.0476(3) 0.9635(11) 0.3107(9) 0.047(4) Uani 1 1 d G U . . .
H62 H -0.0364 1.0608 0.3202 0.056 Uiso 1 1 calc R . . . .
C63 C -0.0780(3) 0.9712(11) 0.2880(9) 0.046(5) Uani 1 1 d G U . . .
H63 H -0.0876 1.0737 0.2819 0.055 Uiso 1 1 calc R . . . .
C64 C -0.0943(2) 0.8288(15) 0.2741(8) 0.035(4) Uani 1 1 d G U . . .
H64 H -0.1151 0.8341 0.2586 0.042 Uiso 1 1 calc R . . . .
C65 C -0.1079(4) 0.342(2) 0.4269(12) 0.031(4) Uani 1 1 d . U . . .
H65 H -0.1286 0.3586 0.4136 0.037 Uiso 1 1 calc R . . . .
C66 C -0.0979(5) 0.237(3) 0.5066(13) 0.045(5) Uani 1 1 d . U . . .
H66 H -0.1117 0.1770 0.5444 0.054 Uiso 1 1 calc R . . . .
C67 C -0.0683(5) 0.227(2) 0.5254(13) 0.038(5) Uani 1 1 d . U . . .
H67 H -0.0619 0.1609 0.5797 0.045 Uiso 1 1 calc R . . . .
C68 C -0.0461(4) 0.304(2) 0.4731(11) 0.027(4) Uani 1 1 d . U . . .
H68 H -0.0255 0.2897 0.4892 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3A C31A 1.50(3) . ?
C3A C2A 1.521(18) . ?
C3A C4A 1.384(17) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C2A C37A 1.50(3) . ?
C2A C1A 1.374(18) . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
Si1A C69A 1.91(4) . ?
Si1A C70A 1.89(6) . ?
Si1A C1A 1.92(6) . ?
Si1A C4A 1.87(6) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C1A C43 1.48(4) . ?
C4A C5 1.53(4) . ?
C1 Si1 1.81(6) . ?
C1 C2 1.384(18) . ?
C1 C43 1.61(4) . ?
C4 Si1 1.78(6) . ?
C4 C3 1.379(18) . ?
C4 C5 1.53(4) . ?
Si1 C69 1.82(5) . ?
Si1 C70 1.83(5) . ?
C69 H69D 0.9800 . ?
C69 H69E 0.9800 . ?
C69 H69F 0.9800 . ?
C70 H70D 0.9800 . ?
C70 H70E 0.9800 . ?
C70 H70F 0.9800 . ?
C2 C3 1.524(18) . ?
C2 C37 1.58(3) . ?
C3 C31 1.56(4) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C11 1.59(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.56(3) . ?
C11 C16 1.55(2) . ?
C11 C22 1.55(3) . ?
C12 C13 1.40(2) . ?
C12 C30 1.33(2) . ?
C13 C14 1.52(3) . ?
C13 C27 1.37(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.51(2) . ?
C14 C21 1.53(3) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.40(3) . ?
C21 C26 1.40(2) . ?
C22 C23 1.35(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.47(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.34(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.44(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.33(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.40(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.40(3) . ?
C30 H30 0.9500 . ?
C43 C44 1.398(16) . ?
C43 C48 1.419(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.350(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(11) . ?
C46 C47 1.398(11) . ?
C46 C49 1.469(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.55(2) . ?
C49 C54 1.55(2) . ?
C49 C60 1.572(19) . ?
C50 C51 1.39(2) . ?
C50 C68 1.44(2) . ?
C51 C52 1.53(2) . ?
C51 C65 1.40(3) . ?
C52 H52 1.0000 . ?
C52 C53 1.52(3) . ?
C52 C59 1.51(2) . ?
C53 C54 1.40(2) . ?
C53 C58 1.38(2) . ?
C54 C55 1.42(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.33(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.40(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.33(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.44(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.35(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.39(3) . ?
C68 H68 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31A C3A C2A 122(2) . . ?
C4A C3A C31A 123(3) . . ?
C4A C3A C2A 115(2) . . ?
C32A C31A C3A 116(2) . . ?
C32A C31A C36A 120.0 . . ?
C36A C31A C3A 124(2) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C2A C3A 125(2) . . ?
C1A C2A C3A 115(2) . . ?
C1A C2A C37A 119(2) . . ?
C38A C37A C2A 116.1(19) . . ?
C38A C37A C42A 120.0 . . ?
C42A C37A C2A 123.7(19) . . ?
C37A C38A H38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C69A Si1A C1A 114(2) . . ?
C70A Si1A C69A 114(3) . . ?
C70A Si1A C1A 112(2) . . ?
C4A Si1A C69A 118(2) . . ?
C4A Si1A C70A 108(2) . . ?
C4A Si1A C1A 91(2) . . ?
Si1A C69A H69A 109.5 . . ?
Si1A C69A H69B 109.5 . . ?
Si1A C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
Si1A C70A H70A 109.5 . . ?
Si1A C70A H70B 109.5 . . ?
Si1A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C2A C1A Si1A 109(2) . . ?
C2A C1A C43 135(3) . . ?
C43 C1A Si1A 117(2) . . ?
C3A C4A Si1A 110(3) . . ?
C3A C4A C5 124(3) . . ?
C5 C4A Si1A 126(2) . . ?
C2 C1 Si1 108(3) . . ?
C2 C1 C43 130(3) . . ?
C43 C1 Si1 122(3) . . ?
C3 C4 Si1 110(3) . . ?
C3 C4 C5 127(3) . . ?
C5 C4 Si1 122(3) . . ?
C1 Si1 C69 111(2) . . ?
C1 Si1 C70 118(2) . . ?
C4 Si1 C1 94(3) . . ?
C4 Si1 C69 107(2) . . ?
C4 Si1 C70 114(2) . . ?
C69 Si1 C70 110(3) . . ?
Si1 C69 H69D 109.5 . . ?
Si1 C69 H69E 109.5 . . ?
Si1 C69 H69F 109.5 . . ?
H69D C69 H69E 109.5 . . ?
H69D C69 H69F 109.5 . . ?
H69E C69 H69F 109.5 . . ?
Si1 C70 H70D 109.5 . . ?
Si1 C70 H70E 109.5 . . ?
Si1 C70 H70F 109.5 . . ?
H70D C70 H70E 109.5 . . ?
H70D C70 H70F 109.5 . . ?
H70E C70 H70F 109.5 . . ?
C1 C2 C3 115(3) . . ?
C1 C2 C37 121(3) . . ?
C3 C2 C37 123(3) . . ?
C4 C3 C2 112(3) . . ?
C4 C3 C31 131(3) . . ?
C2 C3 C31 116(2) . . ?
C32 C31 C3 121(2) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 C3 117(2) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C2 119.9(18) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C2 119.9(18) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C6 C5 C4A 111.3(13) . . ?
C6 C5 C4 137.3(14) . . ?
C6 C5 C10 120.0 . . ?
C10 C5 C4A 128.4(14) . . ?
C10 C5 C4 102.2(13) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C11 117.4(10) . . ?
C9 C8 C11 122.0(10) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C8 117.4(15) . . ?
C16 C11 C8 106.0(13) . . ?
C16 C11 C12 107.7(15) . . ?
C16 C11 C22 105.8(14) . . ?
C22 C11 C8 117.6(15) . . ?
C22 C11 C12 101.5(14) . . ?
C13 C12 C11 112.7(16) . . ?
C30 C12 C11 129.3(18) . . ?
C30 C12 C13 117.8(19) . . ?
C12 C13 C14 113.6(17) . . ?
C27 C13 C12 119.3(17) . . ?
C27 C13 C14 126.5(17) . . ?
C13 C14 H14 113.1 . . ?
C13 C14 C21 103.8(16) . . ?
C15 C14 C13 105.5(13) . . ?
C15 C14 H14 113.1 . . ?
C15 C14 C21 107.4(16) . . ?
C21 C14 H14 113.1 . . ?
C16 C15 C14 113.9(12) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 C14 126.0(12) . . ?
C15 C16 C11 113.1(11) . . ?
C17 C16 C11 126.9(11) . . ?
C17 C16 C15 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C14 114.9(16) . . ?
C26 C21 C14 122.6(17) . . ?
C26 C21 C22 122.5(18) . . ?
C21 C22 C11 111.7(17) . . ?
C23 C22 C11 127.6(18) . . ?
C23 C22 C21 119.9(17) . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.2(19) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122(2) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(18) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 117.7(19) . . ?
C21 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C13 C27 H27 119.3 . . ?
C28 C27 C13 121(2) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122(2) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 122.8 . . ?
C30 C29 C28 114.3(19) . . ?
C30 C29 H29 122.8 . . ?
C12 C30 C29 124.9(19) . . ?
C12 C30 H30 117.5 . . ?
C29 C30 H30 117.5 . . ?
C44 C43 C1A 119.3(17) . . ?
C44 C43 C1 143.6(18) . . ?
C44 C43 C48 115.2(10) . . ?
C48 C43 C1A 125.4(17) . . ?
C48 C43 C1 101.2(17) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.1(11) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 H45 118.2 . . ?
C44 C45 C46 123.5(10) . . ?
C46 C45 H45 118.2 . . ?
C45 C46 C47 115.5(8) . . ?
C45 C46 C49 119.3(9) . . ?
C47 C46 C49 123.0(9) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(9) . . ?
C48 C47 H47 119.3 . . ?
C43 C48 H48 119.0 . . ?
C47 C48 C43 121.9(10) . . ?
C47 C48 H48 119.0 . . ?
C46 C49 C50 116.3(12) . . ?
C46 C49 C54 118.4(13) . . ?
C46 C49 C60 109.2(13) . . ?
C50 C49 C60 105.3(13) . . ?
C54 C49 C50 100.8(12) . . ?
C54 C49 C60 105.5(11) . . ?
C51 C50 C49 113.0(13) . . ?
C51 C50 C68 119.9(16) . . ?
C68 C50 C49 126.5(15) . . ?
C50 C51 C52 114.0(15) . . ?
C50 C51 C65 121.3(15) . . ?
C65 C51 C52 124.5(16) . . ?
C51 C52 H52 112.4 . . ?
C53 C52 C51 104.3(14) . . ?
C53 C52 H52 112.4 . . ?
C59 C52 C51 107.2(13) . . ?
C59 C52 H52 112.4 . . ?
C59 C52 C53 107.4(14) . . ?
C54 C53 C52 112.8(14) . . ?
C58 C53 C52 128.1(16) . . ?
C58 C53 C54 118.5(17) . . ?
C53 C54 C49 114.1(15) . . ?
C53 C54 C55 118.4(15) . . ?
C55 C54 C49 127.1(15) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(17) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(19) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(17) . . ?
C58 C57 H57 120.2 . . ?
C53 C58 H58 118.9 . . ?
C57 C58 C53 122.2(19) . . ?
C57 C58 H58 118.9 . . ?
C60 C59 C52 111.9(10) . . ?
C60 C59 C64 120.0 . . ?
C64 C59 C52 128.1(10) . . ?
C59 C60 C49 115.2(9) . . ?
C61 C60 C49 124.8(9) . . ?
C61 C60 C59 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C51 C65 H65 120.5 . . ?
C51 C65 C66 119.0(18) . . ?
C66 C65 H65 120.5 . . ?
C65 C66 H66 121.3 . . ?
C67 C66 C65 117(2) . . ?
C67 C66 H66 121.3 . . ?
C66 C67 H67 116.8 . . ?
C66 C67 C68 126.5(18) . . ?
C68 C67 H67 116.8 . . ?
C50 C68 H68 122.2 . . ?
C67 C68 C50 115.7(17) . . ?
C67 C68 H68 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3A C31A C32A C33A 175(2) . . . . ?
C3A C31A C36A C35A -174(3) . . . . ?
C3A C2A C37A C38A -126(2) . . . . ?
C3A C2A C37A C42A 50(3) . . . . ?
C3A C2A C1A Si1A 3.3(16) . . . . ?
C3A C2A C1A C43 -174(3) . . . . ?
C3A C4A C5 C6 -66(3) . . . . ?
C3A C4A C5 C10 121(2) . . . . ?
C31A C3A C2A C37A 6(4) . . . . ?
C31A C3A C2A C1A 176(3) . . . . ?
C31A C3A C4A Si1A -174(3) . . . . ?
C31A C3A C4A C5 3(4) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C2A C3A C31A C32A 100(2) . . . . ?
C2A C3A C31A C36A -86(3) . . . . ?
C2A C3A C4A Si1A 13(3) . . . . ?
C2A C3A C4A C5 -169(2) . . . . ?
C2A C37A C38A C39A 176(2) . . . . ?
C2A C37A C42A C41A -176(2) . . . . ?
C2A C1A C43 C44 62(3) . . . . ?
C2A C1A C43 C48 -116(3) . . . . ?
C37A C2A C1A Si1A 174(2) . . . . ?
C37A C2A C1A C43 -4(3) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
Si1A C1A C43 C44 -115.8(19) . . . . ?
Si1A C1A C43 C48 66(2) . . . . ?
Si1A C4A C5 C6 112(2) . . . . ?
Si1A C4A C5 C10 -61(3) . . . . ?
C69A Si1A C4A C3A -127(3) . . . . ?
C69A Si1A C4A C5 56(4) . . . . ?
C70A Si1A C4A C3A 104(3) . . . . ?
C70A Si1A C4A C5 -74(3) . . . . ?
C1A C2A C37A C38A 65(2) . . . . ?
C1A C2A C37A C42A -120(2) . . . . ?
C1A Si1A C4A C3A -9.2(19) . . . . ?
C1A Si1A C4A C5 173(2) . . . . ?
C1A C43 C44 C45 -177(2) . . . . ?
C1A C43 C48 C47 176(2) . . . . ?
C4A C3A C31A C32A -72(3) . . . . ?
C4A C3A C31A C36A 102(3) . . . . ?
C4A C3A C2A C37A 179(3) . . . . ?
C4A C3A C2A C1A -11(3) . . . . ?
C4A C5 C6 C7 -173.8(17) . . . . ?
C4A C5 C10 C9 173(2) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C1 C2 C3 C31 173(3) . . . . ?
C1 C2 C37 C38 -77(3) . . . . ?
C1 C2 C37 C42 98(2) . . . . ?
C1 C43 C44 C45 178(3) . . . . ?
C1 C43 C48 C47 179.6(19) . . . . ?
C4 C3 C31 C32 -116(3) . . . . ?
C4 C3 C31 C36 50(3) . . . . ?
C4 C5 C6 C7 -170(2) . . . . ?
C4 C5 C10 C9 173.4(17) . . . . ?
Si1 C1 C2 C3 0.1(18) . . . . ?
Si1 C1 C2 C37 -171(3) . . . . ?
Si1 C1 C43 C44 -63(4) . . . . ?
Si1 C1 C43 C48 114(2) . . . . ?
Si1 C4 C3 C2 -5(3) . . . . ?
Si1 C4 C3 C31 -173(3) . . . . ?
Si1 C4 C5 C6 51(3) . . . . ?
Si1 C4 C5 C10 -120(2) . . . . ?
C2 C1 Si1 C4 -2.3(14) . . . . ?
C2 C1 Si1 C69 108(3) . . . . ?
C2 C1 Si1 C70 -123(3) . . . . ?
C2 C1 C43 C44 106(4) . . . . ?
C2 C1 C43 C48 -77(3) . . . . ?
C2 C3 C31 C32 76(3) . . . . ?
C2 C3 C31 C36 -118(2) . . . . ?
C2 C37 C38 C39 175(3) . . . . ?
C2 C37 C42 C41 -175(2) . . . . ?
C3 C4 Si1 C1 4(2) . . . . ?
C3 C4 Si1 C69 -110(3) . . . . ?
C3 C4 Si1 C70 128(3) . . . . ?
C3 C4 C5 C6 -114(3) . . . . ?
C3 C4 C5 C10 75(3) . . . . ?
C3 C2 C37 C38 112(2) . . . . ?
C3 C2 C37 C42 -72(3) . . . . ?
C3 C31 C32 C33 165(2) . . . . ?
C3 C31 C36 C35 -166(2) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 C2 C3 C4 174(3) . . . . ?
C37 C2 C3 C31 -16(3) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C5 C4 Si1 C1 -163(2) . . . . ?
C5 C4 Si1 C69 83(3) . . . . ?
C5 C4 Si1 C70 -39(4) . . . . ?
C5 C4 C3 C2 162(2) . . . . ?
C5 C4 C3 C31 -6(4) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C11 -170.9(12) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C11 C12 -34.1(19) . . . . ?
C7 C8 C11 C16 86.2(14) . . . . ?
C7 C8 C11 C22 -155.8(13) . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C8 C11 C12 C13 169.3(15) . . . . ?
C8 C11 C12 C30 -17(3) . . . . ?
C8 C11 C16 C15 -176.9(9) . . . . ?
C8 C11 C16 C17 1.2(18) . . . . ?
C8 C11 C22 C21 -172.4(16) . . . . ?
C8 C11 C22 C23 18(3) . . . . ?
C9 C8 C11 C12 155.2(13) . . . . ?
C9 C8 C11 C16 -84.5(14) . . . . ?
C9 C8 C11 C22 33(2) . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C11 C8 C9 C10 170.5(13) . . . . ?
C11 C12 C13 C14 5(2) . . . . ?
C11 C12 C13 C27 176.6(17) . . . . ?
C11 C12 C30 C29 -176.6(18) . . . . ?
C11 C16 C17 C18 -178.0(14) . . . . ?
C11 C22 C23 C24 174.0(18) . . . . ?
C12 C11 C16 C15 -50.4(15) . . . . ?
C12 C11 C16 C17 127.7(11) . . . . ?
C12 C11 C22 C21 58(2) . . . . ?
C12 C11 C22 C23 -112(2) . . . . ?
C12 C13 C14 C15 -58.9(19) . . . . ?
C12 C13 C14 C21 54(2) . . . . ?
C12 C13 C27 C28 2(3) . . . . ?
C13 C12 C30 C29 -3(3) . . . . ?
C13 C14 C15 C16 58.7(15) . . . . ?
C13 C14 C15 C20 -123.7(13) . . . . ?
C13 C14 C21 C22 -57(2) . . . . ?
C13 C14 C21 C26 121.5(18) . . . . ?
C13 C27 C28 C29 -6(3) . . . . ?
C14 C13 C27 C28 173.4(18) . . . . ?
C14 C15 C16 C11 -3.9(12) . . . . ?
C14 C15 C16 C17 177.8(11) . . . . ?
C14 C15 C20 C19 -177.5(13) . . . . ?
C14 C21 C22 C11 0(2) . . . . ?
C14 C21 C22 C23 170.3(17) . . . . ?
C14 C21 C26 C25 -172.2(18) . . . . ?
C15 C14 C21 C22 54(2) . . . . ?
C15 C14 C21 C26 -127.1(19) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C11 C12 C13 49.8(19) . . . . ?
C16 C11 C12 C30 -136.3(19) . . . . ?
C16 C11 C22 C21 -54(2) . . . . ?
C16 C11 C22 C23 135.9(19) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 C15 C16 C11 178.3(12) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C21 C14 C15 C16 -51.6(15) . . . . ?
C21 C14 C15 C20 126.1(13) . . . . ?
C21 C22 C23 C24 5(3) . . . . ?
C22 C11 C12 C13 -61.1(19) . . . . ?
C22 C11 C12 C30 113(2) . . . . ?
C22 C11 C16 C15 57.5(15) . . . . ?
C22 C11 C16 C17 -124.3(12) . . . . ?
C22 C21 C26 C25 6(3) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C21 -1(3) . . . . ?
C26 C21 C22 C11 -178.9(17) . . . . ?
C26 C21 C22 C23 -8(3) . . . . ?
C27 C13 C14 C15 129.7(19) . . . . ?
C27 C13 C14 C21 -117(2) . . . . ?
C27 C28 C29 C30 5(3) . . . . ?
C28 C29 C30 C12 0(3) . . . . ?
C30 C12 C13 C14 -170.0(18) . . . . ?
C30 C12 C13 C27 2(3) . . . . ?
C43 C1 Si1 C4 169(2) . . . . ?
C43 C1 Si1 C69 -81(3) . . . . ?
C43 C1 Si1 C70 48(4) . . . . ?
C43 C1 C2 C3 -170(3) . . . . ?
C43 C1 C2 C37 19(3) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C44 C43 C48 C47 -2.4(19) . . . . ?
C44 C45 C46 C47 5.9(16) . . . . ?
C44 C45 C46 C49 169.6(15) . . . . ?
C45 C46 C47 C48 -7.2(14) . . . . ?
C45 C46 C49 C50 162.0(13) . . . . ?
C45 C46 C49 C54 41.7(19) . . . . ?
C45 C46 C49 C60 -79.1(14) . . . . ?
C46 C47 C48 C43 5.8(17) . . . . ?
C46 C49 C50 C51 172.8(15) . . . . ?
C46 C49 C50 C68 -16(2) . . . . ?
C46 C49 C54 C53 -171.8(14) . . . . ?
C46 C49 C54 C55 15(2) . . . . ?
C46 C49 C60 C59 -179.1(8) . . . . ?
C46 C49 C60 C61 -0.7(15) . . . . ?
C47 C46 C49 C50 -35.6(19) . . . . ?
C47 C46 C49 C54 -155.9(12) . . . . ?
C47 C46 C49 C60 83.3(14) . . . . ?
C48 C43 C44 C45 1(2) . . . . ?
C49 C46 C47 C48 -170.2(14) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
C49 C50 C51 C65 176.6(16) . . . . ?
C49 C50 C68 C67 -173.4(16) . . . . ?
C49 C54 C55 C56 175.2(17) . . . . ?
C49 C60 C61 C62 -178.4(12) . . . . ?
C50 C49 C54 C53 60.1(18) . . . . ?
C50 C49 C54 C55 -112.6(18) . . . . ?
C50 C49 C60 C59 -53.5(12) . . . . ?
C50 C49 C60 C61 125.0(10) . . . . ?
C50 C51 C52 C53 56(2) . . . . ?
C50 C51 C52 C59 -57.3(19) . . . . ?
C50 C51 C65 C66 -5(3) . . . . ?
C51 C50 C68 C67 -3(2) . . . . ?
C51 C52 C53 C54 -54.2(19) . . . . ?
C51 C52 C53 C58 117.3(19) . . . . ?
C51 C52 C59 C60 55.6(14) . . . . ?
C51 C52 C59 C64 -123.1(12) . . . . ?
C51 C65 C66 C67 4(3) . . . . ?
C52 C51 C65 C66 169.4(17) . . . . ?
C52 C53 C54 C49 -4(2) . . . . ?
C52 C53 C54 C55 169.1(15) . . . . ?
C52 C53 C58 C57 -170.2(19) . . . . ?
C52 C59 C60 C49 -0.2(11) . . . . ?
C52 C59 C60 C61 -178.8(11) . . . . ?
C52 C59 C64 C63 178.6(13) . . . . ?
C53 C52 C59 C60 -56.1(13) . . . . ?
C53 C52 C59 C64 125.2(12) . . . . ?
C53 C54 C55 C56 3(2) . . . . ?
C54 C49 C50 C51 -57.8(18) . . . . ?
C54 C49 C50 C68 113.3(17) . . . . ?
C54 C49 C60 C59 52.5(13) . . . . ?
C54 C49 C60 C61 -129.0(11) . . . . ?
C54 C53 C58 C57 1(3) . . . . ?
C54 C55 C56 C57 0(3) . . . . ?
C55 C56 C57 C58 -3(3) . . . . ?
C56 C57 C58 C53 2(3) . . . . ?
C58 C53 C54 C49 -176.8(15) . . . . ?
C58 C53 C54 C55 -3(3) . . . . ?
C59 C52 C53 C54 59.4(18) . . . . ?
C59 C52 C53 C58 -129.1(19) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C49 C50 C51 51.7(17) . . . . ?
C60 C49 C50 C68 -137.2(16) . . . . ?
C60 C49 C54 C53 -49.2(17) . . . . ?
C60 C49 C54 C55 138.1(16) . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C64 C59 C60 C49 178.6(11) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C65 C51 C52 C53 -118.6(19) . . . . ?
C65 C51 C52 C59 127.6(18) . . . . ?
C65 C66 C67 C68 -2(3) . . . . ?
C66 C67 C68 C50 2(3) . . . . ?
C68 C50 C51 C52 -170.4(16) . . . . ?
C68 C50 C51 C65 5(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
