#------------------------------------------------------------------------------
#$Date: 2017-12-05 15:23:35 +0200 (Tue, 05 Dec 2017) $
#$Revision: 203997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/76/1547610.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1547610
loop_
_publ_author_name
'Guo, Yijing'
'Li, Miao'
'Zhou, Yuanyuan'
'Song, Jinsheng'
'Bo, Zhishan'
'Wang, Hua'
_publ_section_title
;
 Two-Dimensional Conjugated Polymer Based on sp2-Carbon Bridged
 Indacenodithiophene for Efficient Polymer Solar Cells
;
_journal_issue                   20
_journal_name_full               Macromolecules
_journal_page_first              7984
_journal_paper_doi               10.1021/acs.macromol.7b01738
_journal_volume                  50
_journal_year                    2017
_chemical_formula_moiety         '2(C32 H37 S)'
_chemical_formula_sum            'C64 H74 S2'
_chemical_formula_weight         907.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                106.712(5)
_cell_angle_beta                 93.358(5)
_cell_angle_gamma                107.192(5)
_cell_formula_units_Z            2
_cell_length_a                   10.640(3)
_cell_length_b                   15.198(4)
_cell_length_c                   18.576(6)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.32
_cell_volume                     2714.4(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13990
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.029
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.8636.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         9546
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.1133
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3058
_refine_ls_wR_factor_ref         0.3610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5195
_reflns_number_total             9546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma7b01738_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1547609--1547610.cif.'
_cod_original_cell_volume        2714.5(13)
_cod_database_code               1547610
_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.
;
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C51 = C62-C63 = C63-C64 = C29-C30 = C19-C20
 1.53 with sigma of 0.01
 C51-C52 = C49-C50 = C28-C29
 1.53 with sigma of 0.01
3. Rigid bond restraints
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50, C51, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Uiso: C20(0.1493) C30(0.1822) C31(0.18389) C32(0.19185) C50(0.1453)
 C51(0.1636) C52(0.16544) C62(0.17378) C63(0.21821) C64(0.18896)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B)
6.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C52(H52A,H52B,H52C), C64(H64A,H64B,H64C)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C22(H22),
 C23(H23), C25(H25), C26(H26), C33(H33), C34(H34), C39(H39), C42(H42), C43(H43),
  C45(H45), C46(H46), C54(H54), C55(H55), C57(H57), C58(H58)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.64436(12) 0.46150(10) 1.10095(7) 0.0547(4) Uani 1 1 d . .
S2 S 0.28121(12) -0.15236(9) 0.49317(8) 0.0567(4) Uani 1 1 d . .
C1 C 0.5013(4) 0.4003(4) 1.0370(3) 0.0537(13) Uani 1 1 d . .
H1 H 0.4170 0.3865 1.0511 0.064 Uiso 1 1 calc R .
C2 C 0.5222(4) 0.3736(4) 0.9634(3) 0.0501(12) Uani 1 1 d . .
H2 H 0.4550 0.3395 0.9217 0.060 Uiso 1 1 calc R .
C3 C 0.6615(4) 0.4050(3) 0.9588(3) 0.0428(11) Uani 1 1 d . .
C4 C 0.7371(4) 0.4526(3) 1.0290(2) 0.0397(11) Uani 1 1 d . .
C5 C 0.8780(4) 0.4834(3) 1.0225(2) 0.0394(10) Uani 1 1 d . .
C6 C 0.9906(4) 0.5307(3) 1.0777(2) 0.0414(11) Uani 1 1 d . .
H6 H 0.9829 0.5512 1.1290 0.050 Uiso 1 1 calc R .
C7 C 1.1125(4) 0.5463(3) 1.0553(3) 0.0398(10) Uani 1 1 d . .
C8 C 0.7473(4) 0.4030(3) 0.8956(2) 0.0406(11) Uani 1 1 d . .
C9 C 0.7359(4) 0.3013(3) 0.8447(3) 0.0451(12) Uani 1 1 d . .
C10 C 0.6742(6) 0.2181(4) 0.8623(3) 0.0612(14) Uani 1 1 d . .
H10 H 0.6348 0.2222 0.9060 0.073 Uiso 1 1 calc R .
C11 C 0.6712(6) 0.1277(4) 0.8142(4) 0.0755(18) Uani 1 1 d . .
H11 H 0.6262 0.0720 0.8255 0.091 Uiso 1 1 calc R .
C12 C 0.7336(5) 0.1183(4) 0.7497(3) 0.0612(15) Uani 1 1 d . .
C13 C 0.7907(6) 0.2005(4) 0.7330(3) 0.0614(15) Uani 1 1 d . .
H13 H 0.8305 0.1966 0.6894 0.074 Uiso 1 1 calc R .
C14 C 0.7915(5) 0.2907(4) 0.7792(3) 0.0547(13) Uani 1 1 d . .
H14 H 0.8308 0.3454 0.7653 0.066 Uiso 1 1 calc R .
C15 C 0.7361(6) 0.0199(4) 0.7025(4) 0.0721(17) Uani 1 1 d . .
H15A H 0.7423 0.0193 0.6505 0.087 Uiso 1 1 calc R .
H15B H 0.6533 -0.0292 0.7021 0.087 Uiso 1 1 calc R .
C16 C 0.8522(6) -0.0056(4) 0.7326(4) 0.0751(18) Uani 1 1 d . .
H16A H 0.9338 0.0480 0.7397 0.090 Uiso 1 1 calc R .
H16B H 0.8395 -0.0133 0.7820 0.090 Uiso 1 1 calc R .
C17 C 0.8682(8) -0.0980(5) 0.6805(4) 0.095(2) Uani 1 1 d . .
H17A H 0.7828 -0.1494 0.6674 0.114 Uiso 1 1 calc R .
H17B H 0.8940 -0.0868 0.6338 0.114 Uiso 1 1 calc R .
C18 C 0.9665(9) -0.1304(6) 0.7139(6) 0.134(4) Uani 1 1 d . .
H18A H 0.9344 -0.1550 0.7544 0.161 Uiso 1 1 calc R .
H18B H 1.0497 -0.0773 0.7344 0.161 Uiso 1 1 calc R .
C19 C 0.9897(13) -0.2259(11) 0.6368(9) 0.206(6) Uiso 1 1 d D .
H19A H 0.9187 -0.2870 0.6276 0.248 Uiso 1 1 calc R .
H19B H 0.9932 -0.2091 0.5902 0.248 Uiso 1 1 calc R .
C20 C 1.1218(10) -0.2318(8) 0.6654(7) 0.149 Uiso 1 1 d D .
H20A H 1.1433 -0.2813 0.6280 0.224 Uiso 1 1 calc R .
H20B H 1.1900 -0.1703 0.6747 0.224 Uiso 1 1 calc R .
H20C H 1.1161 -0.2476 0.7119 0.224 Uiso 1 1 calc R .
C21 C 0.7114(4) 0.4618(3) 0.8472(3) 0.0427(11) Uani 1 1 d . .
C22 C 0.5868(5) 0.4276(4) 0.8045(3) 0.0519(13) Uani 1 1 d . .
H22 H 0.5271 0.3691 0.8050 0.062 Uiso 1 1 calc R .
C23 C 0.5476(6) 0.4779(4) 0.7609(3) 0.0614(15) Uani 1 1 d . .
H23 H 0.4617 0.4536 0.7337 0.074 Uiso 1 1 calc R .
C24 C 0.6343(7) 0.5633(5) 0.7572(3) 0.0714(17) Uani 1 1 d . .
C25 C 0.7598(7) 0.5963(5) 0.7999(4) 0.085(2) Uani 1 1 d . .
H25 H 0.8216 0.6529 0.7976 0.102 Uiso 1 1 calc R .
C26 C 0.7966(5) 0.5481(4) 0.8459(4) 0.0659(16) Uani 1 1 d . .
H26 H 0.8800 0.5747 0.8761 0.079 Uiso 1 1 calc R .
C27 C 0.5966(9) 0.6185(6) 0.7093(4) 0.104(2) Uani 1 1 d . U
H27A H 0.6769 0.6573 0.6965 0.124 Uiso 1 1 calc R .
H27B H 0.5418 0.5726 0.6622 0.124 Uiso 1 1 calc R .
C28 C 0.5216(13) 0.6847(9) 0.7479(7) 0.166(4) Uiso 1 1 d D U
H28A H 0.4986 0.7156 0.7125 0.199 Uiso 1 1 calc R .
H28B H 0.4388 0.6445 0.7573 0.199 Uiso 1 1 calc R .
C29 C 0.5904(14) 0.7626(8) 0.8214(7) 0.188(5) Uani 1 1 d D U
H29A H 0.6802 0.7964 0.8156 0.225 Uiso 1 1 calc R .
H29B H 0.5967 0.7331 0.8608 0.225 Uiso 1 1 calc R .
C30 C 0.5156(13) 0.8360(9) 0.8458(8) 0.182 Uiso 1 1 d D U
H30A H 0.4957 0.8592 0.8044 0.219 Uiso 1 1 calc R .
H30B H 0.4331 0.8074 0.8626 0.219 Uiso 1 1 calc R .
C31 C 0.6086(14) 0.9142(10) 0.9083(8) 0.184 Uiso 1 1 d . U
H31A H 0.6000 0.9764 0.9095 0.221 Uiso 1 1 calc R .
H31B H 0.6995 0.9165 0.9029 0.221 Uiso 1 1 calc R .
C32 C 0.5688(13) 0.8891(10) 0.9865(8) 0.192 Uiso 1 1 d . U
H32A H 0.5336 0.9368 1.0160 0.288 Uiso 1 1 calc GR .
H32B H 0.6468 0.8902 1.0159 0.288 Uiso 1 1 calc GR .
H32C H 0.5030 0.8258 0.9730 0.288 Uiso 1 1 calc GR .
C33 C 0.4270(5) -0.0862(4) 0.5555(3) 0.0624(15) Uani 1 1 d . .
H33 H 0.4967 -0.1101 0.5609 0.075 Uiso 1 1 calc R .
C34 C 0.4300(4) 0.0038(4) 0.5956(3) 0.0508(12) Uani 1 1 d . .
H34 H 0.5020 0.0492 0.6312 0.061 Uiso 1 1 calc R .
C35 C 0.3122(4) 0.0208(3) 0.5775(2) 0.0421(11) Uani 1 1 d . .
C36 C 0.2226(4) -0.0571(3) 0.5226(3) 0.0428(11) Uani 1 1 d . .
C37 C 0.1011(4) -0.0375(3) 0.5044(2) 0.0394(10) Uani 1 1 d . .
C38 C 0.1184(4) 0.0589(3) 0.5493(2) 0.0408(11) Uani 1 1 d . .
C39 C 0.0167(4) 0.0965(3) 0.5452(3) 0.0439(11) Uani 1 1 d . .
H39 H 0.0260 0.1596 0.5746 0.053 Uiso 1 1 calc R .
C40 C 0.2579(4) 0.1068(3) 0.5991(3) 0.0423(11) Uani 1 1 d . .
C41 C 0.3503(4) 0.1901(3) 0.5772(3) 0.0447(11) Uani 1 1 d . .
C42 C 0.3144(5) 0.2191(4) 0.5176(3) 0.0598(14) Uani 1 1 d . .
H42 H 0.2299 0.1886 0.4888 0.072 Uiso 1 1 calc R .
C43 C 0.4056(6) 0.2946(5) 0.5009(4) 0.0796(18) Uani 1 1 d . .
H43 H 0.3810 0.3131 0.4601 0.095 Uiso 1 1 calc R .
C44 C 0.5300(6) 0.3424(4) 0.5423(4) 0.0723(17) Uani 1 1 d . .
C45 C 0.5655(5) 0.3124(4) 0.6008(4) 0.0650(16) Uani 1 1 d . .
H45 H 0.6507 0.3427 0.6288 0.078 Uiso 1 1 calc R .
C46 C 0.4777(5) 0.2384(4) 0.6189(3) 0.0570(14) Uani 1 1 d . .
H46 H 0.5036 0.2203 0.6597 0.068 Uiso 1 1 calc R .
C47 C 0.6241(8) 0.4265(6) 0.5222(7) 0.121(3) Uani 1 1 d . .
H47A H 0.5710 0.4607 0.5049 0.145 Uiso 1 1 calc R .
H47B H 0.6827 0.4715 0.5684 0.145 Uiso 1 1 calc R .
C48 C 0.7027(11) 0.4033(7) 0.4674(7) 0.145(4) Uani 1 1 d . .
H48A H 0.6481 0.3634 0.4187 0.174 Uiso 1 1 calc R .
H48B H 0.7577 0.3688 0.4823 0.174 Uiso 1 1 calc R .
C49 C 0.7929(13) 0.5065(9) 0.4633(7) 0.185(5) Uiso 1 1 d D .
H49A H 0.7427 0.5515 0.4709 0.221 Uiso 1 1 calc R .
H49B H 0.8710 0.5342 0.5024 0.221 Uiso 1 1 calc R .
C50 C 0.8327(11) 0.4885(7) 0.3868(6) 0.145 Uiso 1 1 d D U
H50A H 0.7561 0.4648 0.3471 0.174 Uiso 1 1 calc R .
H50B H 0.8816 0.4427 0.3778 0.174 Uiso 1 1 calc R .
C51 C 0.9224(12) 0.5913(8) 0.3922(7) 0.164 Uiso 1 1 d D U
H51A H 0.8768 0.6389 0.4058 0.196 Uiso 1 1 calc R .
H51B H 1.0047 0.6125 0.4272 0.196 Uiso 1 1 calc R .
C52 C 0.9440(12) 0.5688(9) 0.3118(6) 0.165 Uiso 1 1 d D U
H52A H 1.0001 0.6266 0.3039 0.248 Uiso 1 1 calc R .
H52B H 0.9861 0.5197 0.3002 0.248 Uiso 1 1 calc R .
H52C H 0.8598 0.5458 0.2791 0.248 Uiso 1 1 calc R .
C53 C 0.2415(4) 0.1409(4) 0.6831(3) 0.0466(12) Uani 1 1 d . .
C54 C 0.2611(6) 0.0947(5) 0.7328(3) 0.0645(15) Uani 1 1 d . .
H54 H 0.2874 0.0399 0.7169 0.077 Uiso 1 1 calc R .
C55 C 0.2416(6) 0.1297(5) 0.8086(3) 0.0748(17) Uani 1 1 d . .
H55 H 0.2566 0.0978 0.8425 0.090 Uiso 1 1 calc R .
C56 C 0.2013(5) 0.2090(5) 0.8340(3) 0.0656(17) Uani 1 1 d . .
C57 C 0.1859(5) 0.2567(4) 0.7849(3) 0.0630(15) Uani 1 1 d . .
H57 H 0.1585 0.3109 0.8009 0.076 Uiso 1 1 calc R .
C58 C 0.2105(5) 0.2256(4) 0.7104(3) 0.0582(14) Uani 1 1 d . .
H58 H 0.2061 0.2623 0.6786 0.070 Uiso 1 1 calc R .
C59 C 0.1735(6) 0.2429(5) 0.9149(3) 0.085(2) Uani 1 1 d . .
H59A H 0.2333 0.2295 0.9486 0.102 Uiso 1 1 calc R .
H59B H 0.1915 0.3127 0.9308 0.102 Uiso 1 1 calc R .
C60 C 0.0326(7) 0.1941(7) 0.9222(4) 0.112(3) Uani 1 1 d . .
H60A H 0.0140 0.1243 0.9046 0.135 Uiso 1 1 calc R .
H60B H -0.0268 0.2091 0.8895 0.135 Uiso 1 1 calc R .
C61 C 0.0032(10) 0.2243(8) 1.0030(5) 0.158(5) Uani 1 1 d . .
H61A H 0.0811 0.2324 1.0373 0.190 Uiso 1 1 calc R .
H61B H -0.0086 0.2874 1.0135 0.190 Uiso 1 1 calc R .
C62 C -0.1102(13) 0.1605(9) 1.0213(7) 0.174 Uiso 1 1 d D .
H62A H -0.1005 0.0966 1.0082 0.209 Uiso 1 1 calc R .
H62B H -0.1886 0.1549 0.9885 0.209 Uiso 1 1 calc R .
C63 C -0.1378(16) 0.1875(11) 1.1036(8) 0.218 Uiso 1 1 d D .
H63A H -0.2155 0.1376 1.1080 0.262 Uiso 1 1 calc R .
H63B H -0.0625 0.1902 1.1372 0.262 Uiso 1 1 calc R .
C64 C -0.1612(13) 0.2848(9) 1.1280(8) 0.189 Uiso 1 1 d D .
H64A H -0.1781 0.2994 1.1796 0.283 Uiso 1 1 calc R .
H64B H -0.0838 0.3346 1.1245 0.283 Uiso 1 1 calc R .
H64C H -0.2367 0.2820 1.0954 0.283 Uiso 1 1 calc R .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 S1 C4 90.6(2) . .
C36 S2 C33 90.1(2) . .
S1 C1 H1 123.2 . .
C2 C1 S1 113.7(3) . .
C2 C1 H1 123.2 . .
C1 C2 H2 124.6 . .
C1 C2 C3 110.9(4) . .
C3 C2 H2 124.6 . .
C2 C3 C8 136.6(4) . .
C4 C3 C2 111.9(4) . .
C4 C3 C8 111.5(4) . .
C3 C4 S1 113.0(3) . .
C3 C4 C5 110.6(4) . .
C5 C4 S1 136.4(3) . .
C6 C5 C4 131.3(4) . .
C6 C5 C7 121.5(4) . 2_767
C7 C5 C4 107.2(4) 2_767 .
C5 C6 H6 120.6 . .
C7 C6 C5 118.7(4) . .
C7 C6 H6 120.6 . .
C5 C7 C8 111.0(4) 2_767 2_767
C6 C7 C5 119.8(4) . 2_767
C6 C7 C8 129.2(4) . 2_767
C3 C8 C7 99.5(3) . 2_767
C3 C8 C9 114.7(4) . .
C3 C8 C21 108.6(4) . .
C9 C8 C7 110.3(3) . 2_767
C9 C8 C21 110.1(4) . .
C21 C8 C7 113.3(4) . 2_767
C10 C9 C8 123.0(4) . .
C10 C9 C14 117.5(5) . .
C14 C9 C8 119.5(4) . .
C9 C10 H10 120.1 . .
C9 C10 C11 119.8(5) . .
C11 C10 H10 120.1 . .
C10 C11 H11 118.9 . .
C10 C11 C12 122.1(6) . .
C12 C11 H11 118.9 . .
C11 C12 C15 120.3(6) . .
C13 C12 C11 116.8(5) . .
C13 C12 C15 122.9(6) . .
C12 C13 H13 119.1 . .
C12 C13 C14 121.7(5) . .
C14 C13 H13 119.1 . .
C9 C14 C13 121.9(5) . .
C9 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C12 C15 H15A 109.1 . .
C12 C15 H15B 109.1 . .
C12 C15 C16 112.4(4) . .
H15A C15 H15B 107.8 . .
C16 C15 H15A 109.1 . .
C16 C15 H15B 109.1 . .
C15 C16 H16A 108.8 . .
C15 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
C17 C16 C15 113.6(5) . .
C17 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
C16 C17 H17A 108.8 . .
C16 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C18 C17 C16 113.8(6) . .
C18 C17 H17A 108.8 . .
C18 C17 H17B 108.8 . .
C17 C18 H18A 110.6 . .
C17 C18 H18B 110.6 . .
C17 C18 C19 105.5(8) . .
H18A C18 H18B 108.8 . .
C19 C18 H18A 110.6 . .
C19 C18 H18B 110.6 . .
C18 C19 H19A 111.2 . .
C18 C19 H19B 111.1 . .
H19A C19 H19B 109.1 . .
C20 C19 C18 103.1(9) . .
C20 C19 H19A 111.1 . .
C20 C19 H19B 111.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C8 119.0(4) . .
C26 C21 C8 123.1(4) . .
C26 C21 C22 117.8(5) . .
C21 C22 H22 119.1 . .
C21 C22 C23 121.8(5) . .
C23 C22 H22 119.1 . .
C22 C23 H23 119.7 . .
C24 C23 C22 120.7(5) . .
C24 C23 H23 119.7 . .
C23 C24 C25 116.8(6) . .
C23 C24 C27 122.2(6) . .
C25 C24 C27 121.0(7) . .
C24 C25 H25 118.8 . .
C24 C25 C26 122.4(6) . .
C26 C25 H25 118.8 . .
C21 C26 C25 120.4(5) . .
C21 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C24 C27 H27A 108.9 . .
C24 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
C28 C27 C24 113.5(8) . .
C28 C27 H27A 108.9 . .
C28 C27 H27B 108.9 . .
C27 C28 H28A 108.0 . .
C27 C28 H28B 108.0 . .
H28A C28 H28B 107.2 . .
C29 C28 C27 117.4(10) . .
C29 C28 H28A 108.0 . .
C29 C28 H28B 108.0 . .
C28 C29 H29A 109.3 . .
C28 C29 H29B 109.3 . .
C28 C29 C30 111.6(11) . .
H29A C29 H29B 108.0 . .
C30 C29 H29A 109.3 . .
C30 C29 H29B 109.3 . .
C29 C30 H30A 111.1 . .
C29 C30 H30B 111.1 . .
H30A C30 H30B 109.0 . .
C31 C30 C29 103.4(11) . .
C31 C30 H30A 111.1 . .
C31 C30 H30B 111.1 . .
C30 C31 H31A 110.6 . .
C30 C31 H31B 110.6 . .
C30 C31 C32 105.7(11) . .
H31A C31 H31B 108.7 . .
C32 C31 H31A 110.6 . .
C32 C31 H31B 110.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
S2 C33 H33 123.4 . .
C34 C33 S2 113.2(4) . .
C34 C33 H33 123.4 . .
C33 C34 H34 124.1 . .
C33 C34 C35 111.8(4) . .
C35 C34 H34 124.1 . .
C34 C35 C40 137.0(4) . .
C36 C35 C34 112.7(4) . .
C36 C35 C40 110.2(4) . .
C35 C36 S2 112.2(3) . .
C35 C36 C37 111.7(4) . .
C37 C36 S2 136.1(3) . .
C38 C37 C36 106.9(4) . .
C39 C37 C36 131.0(4) 2_556 .
C39 C37 C38 122.1(4) 2_556 .
C37 C38 C40 110.9(3) . .
C39 C38 C37 119.7(4) . .
C39 C38 C40 129.3(4) . .
C37 C39 H39 120.9 2_556 .
C38 C39 C37 118.2(4) . 2_556
C38 C39 H39 120.9 . .
C35 C40 C38 100.1(3) . .
C41 C40 C35 108.0(4) . .
C41 C40 C38 114.1(4) . .
C41 C40 C53 110.9(4) . .
C53 C40 C35 114.2(4) . .
C53 C40 C38 109.2(3) . .
C42 C41 C40 123.3(4) . .
C42 C41 C46 118.2(5) . .
C46 C41 C40 118.5(5) . .
C41 C42 H42 120.2 . .
C41 C42 C43 119.5(5) . .
C43 C42 H42 120.2 . .
C42 C43 H43 118.9 . .
C44 C43 C42 122.2(6) . .
C44 C43 H43 118.9 . .
C43 C44 C45 118.0(6) . .
C43 C44 C47 119.5(7) . .
C45 C44 C47 122.5(6) . .
C44 C45 H45 119.4 . .
C44 C45 C46 121.2(5) . .
C46 C45 H45 119.4 . .
C41 C46 H46 119.5 . .
C45 C46 C41 120.9(6) . .
C45 C46 H46 119.5 . .
C44 C47 H47A 108.0 . .
C44 C47 H47B 108.0 . .
H47A C47 H47B 107.2 . .
C48 C47 C44 117.2(7) . .
C48 C47 H47A 108.0 . .
C48 C47 H47B 108.0 . .
C47 C48 H48A 110.9 . .
C47 C48 H48B 110.9 . .
C47 C48 C49 104.3(9) . .
H48A C48 H48B 108.9 . .
C49 C48 H48A 110.9 . .
C49 C48 H48B 110.9 . .
C48 C49 H49A 110.4 . .
C48 C49 H49B 110.4 . .
H49A C49 H49B 108.6 . .
C50 C49 C48 106.7(9) . .
C50 C49 H49A 110.4 . .
C50 C49 H49B 110.4 . .
C49 C50 H50A 111.6 . .
C49 C50 H50B 111.6 . .
C49 C50 C51 101.1(9) . .
H50A C50 H50B 109.4 . .
C51 C50 H50A 111.6 . .
C51 C50 H50B 111.6 . .
C50 C51 H51A 112.3 . .
C50 C51 H51B 112.3 . .
H51A C51 H51B 109.9 . .
C52 C51 C50 97.3(9) . .
C52 C51 H51A 112.3 . .
C52 C51 H51B 112.3 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 C40 123.3(5) . .
C54 C53 C58 118.0(5) . .
C58 C53 C40 118.6(5) . .
C53 C54 H54 120.1 . .
C53 C54 C55 119.8(6) . .
C55 C54 H54 120.1 . .
C54 C55 H55 119.0 . .
C56 C55 C54 122.0(6) . .
C56 C55 H55 119.0 . .
C55 C56 C59 121.5(7) . .
C57 C56 C55 118.0(5) . .
C57 C56 C59 120.5(6) . .
C56 C57 H57 119.6 . .
C56 C57 C58 120.8(5) . .
C58 C57 H57 119.6 . .
C53 C58 C57 121.0(5) . .
C53 C58 H58 119.5 . .
C57 C58 H58 119.5 . .
C56 C59 H59A 109.1 . .
C56 C59 H59B 109.1 . .
H59A C59 H59B 107.9 . .
C60 C59 C56 112.3(5) . .
C60 C59 H59A 109.1 . .
C60 C59 H59B 109.1 . .
C59 C60 H60A 108.9 . .
C59 C60 H60B 108.9 . .
C59 C60 C61 113.5(6) . .
H60A C60 H60B 107.7 . .
C61 C60 H60A 108.9 . .
C61 C60 H60B 108.9 . .
C60 C61 H61A 107.9 . .
C60 C61 H61B 107.9 . .
H61A C61 H61B 107.2 . .
C62 C61 C60 117.4(8) . .
C62 C61 H61A 107.9 . .
C62 C61 H61B 107.9 . .
C61 C62 H62A 107.8 . .
C61 C62 H62B 107.8 . .
C61 C62 C63 118.1(11) . .
H62A C62 H62B 107.1 . .
C63 C62 H62A 107.8 . .
C63 C62 H62B 107.8 . .
C62 C63 H63A 109.3 . .
C62 C63 H63B 109.3 . .
H63A C63 H63B 107.9 . .
C64 C63 C62 111.7(12) . .
C64 C63 H63A 109.3 . .
C64 C63 H63B 109.3 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.705(5) .
S1 C4 1.706(4) .
S2 C33 1.719(5) .
S2 C36 1.704(4) .
C1 H1 0.9300 .
C1 C2 1.361(7) .
C2 H2 0.9300 .
C2 C3 1.433(6) .
C3 C4 1.363(6) .
C3 C8 1.528(6) .
C4 C5 1.455(6) .
C5 C6 1.387(6) .
C5 C7 1.404(6) 2_767
C6 H6 0.9300 .
C6 C7 1.360(6) .
C7 C5 1.404(6) 2_767
C7 C8 1.552(6) 2_767
C8 C7 1.552(6) 2_767
C8 C9 1.528(6) .
C8 C21 1.542(7) .
C9 C10 1.382(7) .
C9 C14 1.374(7) .
C10 H10 0.9300 .
C10 C11 1.396(8) .
C11 H11 0.9300 .
C11 C12 1.396(9) .
C12 C13 1.349(8) .
C12 C15 1.510(7) .
C13 H13 0.9300 .
C13 C14 1.390(7) .
C14 H14 0.9300 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.522(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.521(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.458(10) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.810(16) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.510(9) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.374(6) .
C21 C26 1.365(7) .
C22 H22 0.9300 .
C22 C23 1.386(8) .
C23 H23 0.9300 .
C23 C24 1.375(9) .
C24 C25 1.384(8) .
C24 C27 1.499(9) .
C25 H25 0.9300 .
C25 C26 1.380(8) .
C26 H26 0.9300 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.513(14) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.497(9) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.537(9) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 C31 1.454(15) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.653(18) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33 0.9300 .
C33 C34 1.347(7) .
C34 H34 0.9300 .
C34 C35 1.393(6) .
C35 C36 1.370(6) .
C35 C40 1.542(6) .
C36 C37 1.452(6) .
C37 C38 1.413(6) .
C37 C39 1.395(6) 2_556
C38 C39 1.373(6) .
C38 C40 1.550(6) .
C39 C37 1.395(6) 2_556
C39 H39 0.9300 .
C40 C41 1.531(7) .
C40 C53 1.535(6) .
C41 C42 1.376(7) .
C41 C46 1.393(6) .
C42 H42 0.9300 .
C42 C43 1.392(8) .
C43 H43 0.9300 .
C43 C44 1.365(9) .
C44 C45 1.366(9) .
C44 C47 1.530(10) .
C45 H45 0.9300 .
C45 C46 1.373(8) .
C46 H46 0.9300 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C48 1.387(12) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C48 C49 1.605(14) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 C50 1.480(8) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 C51 1.542(8) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 C52 1.481(8) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.350(8) .
C53 C58 1.384(7) .
C54 H54 0.9300 .
C54 C55 1.407(8) .
C55 H55 0.9300 .
C55 C56 1.363(9) .
C56 C57 1.348(8) .
C56 C59 1.520(8) .
C57 H57 0.9300 .
C57 C58 1.395(7) .
C58 H58 0.9300 .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.497(9) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C60 C61 1.518(11) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C61 C62 1.434(13) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C62 C63 1.534(9) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C63 C64 1.516(9) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
