#------------------------------------------------------------------------------
#$Date: 2016-09-08 10:32:43 +0300 (Thu, 08 Sep 2016) $
#$Revision: 186281 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/40/1544038.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_1544038
loop_
_publ_author_name
'Paek, S.'
'Zimmermann, I.'
'Gao, P.'
'Gratia, P.'
'Rakstys, K.'
'Grancini, G.'
'Nazeeruddin, Mohammad Khaja'
'Rub, Malik Abdul'
'Kosa, Samia A.'
'Alamry, Khalid A.'
'Asiri, Abdullah M.'
_publ_section_title
;
 Donor--π--donor type hole transporting materials: marked π-bridge
 effects on optoelectronic properties, solid-state structure, and
 perovskite solar cell efficiency
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              6068
_journal_paper_doi               10.1039/C6SC01478J
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
'0.67(C54 H42 N2 O4 S4), 1.07(C7), 0.61(C4 O)'
_chemical_formula_sum            'C52 H42 N2 O4 S4'
_chemical_formula_weight         887.11
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_date             2016-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-11 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.445(2)
_cell_angle_beta                 96.700(3)
_cell_angle_gamma                104.735(3)
_cell_formula_units_Z            3
_cell_length_a                   10.0156(5)
_cell_length_b                   10.1116(3)
_cell_length_c                   29.1958(10)
_cell_measurement_temperature    140(2)
_cell_volume                     2831.9(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      140.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            30031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.419
_diffrn_reflns_theta_min         3.296
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             1392
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0686
_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)+(0.0794P)²+1.9410P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8124
_reflns_number_total             13349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc01478j2.cif
_cod_data_source_block           bth-tpa
_cod_original_cell_volume        2831.93(19)
_cod_database_code               1544038
_shelxl_version_number           2013-2
_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.
;
_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. Others
 Sof(C61B)=1-FVAR(1)
 Sof(C61A)=FVAR(1)
 Sof(C63)=Sof(C64)=Sof(C65)=Sof(C66)=Sof(O62)=FVAR(2)
 Sof(C70)=Sof(C71)=Sof(C72)=Sof(C73)=Sof(C74)=Sof(C75)=Sof(C76)=FVAR(3)
 Sof(C81)=Sof(C82)=Sof(C83)=Sof(C84)=Sof(O80)=FVAR(4)
3.a Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C10(H10), C12(H12), C15(H15), C17(H17), C25(H25),
 C30(H30), C34(H34), C35(H35), C36(H36), C42(H42), C46(H46), C50(H50), C4(H4),
 C5(H5), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14), C16(H16), C18(H18),
 C21(H21), C31(H31), C33(H33), C38(H38), C45(H45), C48(H48)
3.c Fitted hexagon refined as free rotating group:
 C70(C71,C72,C73,C74,C75)
;
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7793(3) 0.2048(3) -0.08761(10) 0.0247(7) Uani 1 1 d . . . .
H1 H 0.8328 0.1828 -0.1102 0.030 Uiso 1 1 calc R . . .
C3 C 0.6792(3) 0.3053(3) -0.18760(10) 0.0220(6) Uani 1 1 d . . . .
H3 H 0.6750 0.3694 -0.1634 0.026 Uiso 1 1 calc R . . .
C6 C 0.8466(3) 0.2631(3) -0.04434(10) 0.0252(7) Uani 1 1 d . . . .
H6 H 0.9450 0.2821 -0.0375 0.030 Uiso 1 1 calc R . . .
C10 C 0.5578(3) 0.2110(3) -0.06511(10) 0.0256(7) Uani 1 1 d . . . .
H10 H 0.4598 0.1956 -0.0722 0.031 Uiso 1 1 calc R . . .
C12 C 0.6999(3) 0.1204(3) -0.25738(10) 0.0265(7) Uani 1 1 d . . . .
H12 H 0.7076 0.0562 -0.2810 0.032 Uiso 1 1 calc R . . .
C15 C 0.7293(3) 0.3515(3) -0.22773(10) 0.0220(6) Uani 1 1 d . . . .
H15 H 0.7579 0.4473 -0.2309 0.026 Uiso 1 1 calc R . . .
C17 C 0.6237(3) 0.2659(3) -0.02168(10) 0.0261(7) Uani 1 1 d . . . .
H17 H 0.5702 0.2854 0.0013 0.031 Uiso 1 1 calc R . . .
C22 C 0.6361(3) 0.1782(3) -0.09862(10) 0.0222(6) Uani 1 1 d . . . .
C23 C 0.4461(3) 0.0115(3) -0.14930(10) 0.0224(6) Uani 1 1 d . . . .
C25 C 0.3610(3) -0.0162(3) -0.19172(11) 0.0283(7) Uani 1 1 d . . . .
H25 H 0.3838 0.0407 -0.2162 0.034 Uiso 1 1 calc R . . .
C26 C 0.7390(3) 0.2605(3) -0.26380(9) 0.0219(6) Uani 1 1 d . . . .
C27 C 0.9656(4) 0.3639(3) 0.04737(11) 0.0325(8) Uani 1 1 d . . . .
H27A H 0.9915 0.4085 0.0788 0.049 Uiso 1 1 calc R . . .
H27B H 1.0230 0.4184 0.0263 0.049 Uiso 1 1 calc R . . .
H27C H 0.9808 0.2719 0.0472 0.049 Uiso 1 1 calc R . . .
C29 C 0.7850(3) 0.3098(3) -0.30709(10) 0.0245(6) Uani 1 1 d . . . .
C30 C 0.6502(3) 0.0736(3) -0.21720(10) 0.0270(7) Uani 1 1 d . . . .
H30 H 0.6264 -0.0220 -0.2132 0.032 Uiso 1 1 calc R . . .
C32 C 0.8445(3) 0.3241(3) -0.38118(10) 0.0262(7) Uani 1 1 d . . . .
C34 C 0.7959(3) 0.2355(3) -0.34648(10) 0.0290(7) Uani 1 1 d . . . .
H34 H 0.7740 0.1383 -0.3501 0.035 Uiso 1 1 calc R . . .
C35 C 0.2855(3) -0.1768(3) -0.12011(11) 0.0264(7) Uani 1 1 d . . . .
H35 H 0.2582 -0.2298 -0.0951 0.032 Uiso 1 1 calc R . . .
C36 C 0.4049(3) -0.0700(3) -0.11337(10) 0.0247(6) Uani 1 1 d . . . .
H36 H 0.4599 -0.0516 -0.0839 0.030 Uiso 1 1 calc R . . .
C39 C 0.7674(3) 0.2929(3) -0.01128(10) 0.0243(7) Uani 1 1 d . . . .
C40 C 0.9335(4) 0.4775(3) -0.44125(11) 0.0315(7) Uani 1 1 d . . . .
C42 C 0.9200(4) 0.5490(3) -0.40276(11) 0.0339(8) Uani 1 1 d . . . .
H42 H 0.9419 0.6463 -0.3991 0.041 Uiso 1 1 calc R . . .
C43 C 0.6348(3) 0.1652(3) -0.18247(10) 0.0236(6) Uani 1 1 d . . . .
C46 C 0.9883(4) 0.5348(3) -0.48157(11) 0.0325(7) Uani 1 1 d . . . .
H46 H 1.0100 0.6318 -0.4821 0.039 Uiso 1 1 calc R . . .
C47 C 0.2055(3) -0.2073(3) -0.16282(12) 0.0297(7) Uani 1 1 d . . . .
C50 C 0.2430(3) -0.1262(3) -0.19853(11) 0.0331(8) Uani 1 1 d . . . .
H50 H 0.1878 -0.1458 -0.2280 0.040 Uiso 1 1 calc R . . .
C51 C 0.8690(4) 0.4612(3) -0.36833(11) 0.0317(7) Uani 1 1 d . . . .
C52 C 0.0833(4) -0.4172(3) -0.20274(14) 0.0439(9) Uani 1 1 d . . . .
H52A H -0.0032 -0.4902 -0.2042 0.066 Uiso 1 1 calc R . . .
H52B H 0.1632 -0.4559 -0.1960 0.066 Uiso 1 1 calc R . . .
H52C H 0.0873 -0.3760 -0.2325 0.066 Uiso 1 1 calc R . . .
N2 N 0.5718(3) 0.1174(2) -0.14315(8) 0.0260(6) Uani 1 1 d . . . .
O1 O 0.8223(2) 0.3537(2) 0.03251(7) 0.0305(5) Uani 1 1 d . . . .
O4 O 0.0871(2) -0.3157(2) -0.16742(9) 0.0409(6) Uani 1 1 d . . . .
S3 S 0.88211(11) 0.29986(8) -0.43662(3) 0.0406(2) Uani 1 1 d . . . .
S4 S 0.83431(13) 0.48618(8) -0.31288(3) 0.0493(3) Uani 1 1 d . . . .
C2 C 0.2196(3) 0.1875(3) 0.30656(10) 0.0224(6) Uani 1 1 d . . . .
C4 C 0.3188(3) 0.1890(3) 0.08918(10) 0.0242(6) Uani 1 1 d . . . .
H4 H 0.3280 0.1291 0.1129 0.029 Uiso 1 1 calc R . . .
C5 C 0.2882(3) 0.1874(3) 0.35004(10) 0.0249(7) Uani 1 1 d . . . .
H5 H 0.3862 0.2197 0.3580 0.030 Uiso 1 1 calc R . . .
C7 C 0.4204(3) 0.2793(3) 0.26342(10) 0.0273(7) Uani 1 1 d . . . .
H7 H 0.4822 0.2771 0.2905 0.033 Uiso 1 1 calc R . . .
C8 C 0.1948(3) 0.1331(3) 0.38160(10) 0.0255(7) Uani 1 1 d . . . .
C9 C 0.4750(3) 0.3255(3) 0.22397(10) 0.0271(7) Uani 1 1 d . . . .
H9 H 0.5732 0.3516 0.2241 0.033 Uiso 1 1 calc R . . .
C11 C 0.2436(3) 0.2906(3) 0.18442(10) 0.0229(6) Uani 1 1 d . . . .
H11 H 0.1820 0.2940 0.1574 0.028 Uiso 1 1 calc R . . .
C13 C -0.0367(4) 0.0429(3) 0.39468(11) 0.0297(7) Uani 1 1 d . . . .
H13 H -0.1349 0.0116 0.3868 0.036 Uiso 1 1 calc R . . .
C14 C 0.6560(3) 0.4883(3) 0.11153(10) 0.0246(7) Uani 1 1 d . . . .
H14 H 0.6305 0.4169 0.0874 0.030 Uiso 1 1 calc R . . .
C16 C 0.1906(3) 0.2425(3) 0.22392(10) 0.0219(6) Uani 1 1 d . . . .
H16 H 0.0925 0.2131 0.2234 0.026 Uiso 1 1 calc R . . .
C18 C 0.2554(3) 0.1339(3) 0.04520(10) 0.0254(7) Uani 1 1 d . . . .
H18 H 0.2208 0.0375 0.0389 0.031 Uiso 1 1 calc R . . .
C19 C 0.2769(3) 0.2357(3) 0.26473(10) 0.0221(6) Uani 1 1 d . . . .
C20 C 0.5699(3) 0.4886(3) 0.14573(10) 0.0221(6) Uani 1 1 d . . . .
C21 C 0.3522(3) 0.4151(3) 0.06439(11) 0.0279(7) Uani 1 1 d . . . .
H21 H 0.3827 0.5117 0.0711 0.034 Uiso 1 1 calc R . . .
C24 C 0.8176(3) 0.6946(3) 0.14728(11) 0.0267(7) Uani 1 1 d . . . .
C28 C 0.0318(3) 0.0453(3) 0.43825(10) 0.0283(7) Uani 1 1 d . . . .
C31 C 0.7781(3) 0.5906(3) 0.11220(10) 0.0270(7) Uani 1 1 d . . . .
H31 H 0.8351 0.5894 0.0884 0.032 Uiso 1 1 calc R . . .
C33 C 0.6105(3) 0.5931(3) 0.18063(10) 0.0257(7) Uani 1 1 d . . . .
H33 H 0.5530 0.5953 0.2042 0.031 Uiso 1 1 calc R . . .
C37 C 0.3878(3) 0.3342(3) 0.18388(10) 0.0221(6) Uani 1 1 d . . . .
C38 C -0.0335(4) 0.0013(3) 0.47868(11) 0.0320(7) Uani 1 1 d . . . .
H38 H -0.1324 -0.0284 0.4748 0.038 Uiso 1 1 calc R . . .
C41 C 0.2433(3) 0.2218(3) 0.01046(10) 0.0272(7) Uani 1 1 d . . . .
C44 C 0.0568(3) 0.0927(3) 0.36278(10) 0.0276(7) Uani 1 1 d . . . .
C45 C 0.2922(3) 0.3625(3) 0.02050(11) 0.0301(7) Uani 1 1 d . . . .
H45 H 0.2840 0.4228 -0.0031 0.036 Uiso 1 1 calc R . . .
C48 C 0.7343(3) 0.6953(3) 0.18181(11) 0.0274(7) Uani 1 1 d . . . .
H48 H 0.7615 0.7654 0.2063 0.033 Uiso 1 1 calc R . . .
C49 C 0.3688(3) 0.3286(3) 0.09920(10) 0.0231(6) Uani 1 1 d . . . .
C53 C 0.1459(4) 0.0374(3) -0.04745(12) 0.0408(9) Uani 1 1 d . . . .
H53A H 0.1055 0.0220 -0.0801 0.061 Uiso 1 1 calc R . . .
H53B H 0.0774 -0.0107 -0.0284 0.061 Uiso 1 1 calc R . . .
H53C H 0.2289 0.0025 -0.0431 0.061 Uiso 1 1 calc R . . .
C54 C 0.9857(4) 0.8978(4) 0.18038(15) 0.0503(10) Uani 1 1 d . . . .
H54A H 1.0748 0.9582 0.1749 0.075 Uiso 1 1 calc R . . .
H54B H 0.9969 0.8597 0.2105 0.075 Uiso 1 1 calc R . . .
H54C H 0.9158 0.9503 0.1802 0.075 Uiso 1 1 calc R . . .
N1 N 0.4416(3) 0.3848(2) 0.14376(8) 0.0248(6) Uani 1 1 d . . . .
O2 O 0.9416(2) 0.7895(2) 0.14507(8) 0.0343(5) Uani 1 1 d . . . .
O3 O 0.1833(3) 0.1799(2) -0.03411(8) 0.0385(6) Uani 1 1 d . . . .
S1 S 0.04006(9) 0.11941(9) 0.30472(3) 0.0318(2) Uani 1 1 d . . . .
S2 S 0.21208(9) 0.10831(9) 0.44015(3) 0.0353(2) Uani 1 1 d . . . .
C55 C 0.7022(5) 0.2231(6) 0.3516(3) 0.090(2) Uani 1 1 d . . . .
C56 C 0.6326(6) 0.0865(6) 0.3357(2) 0.091(2) Uani 1 1 d . . . .
C57 C 0.5777(8) 0.0469(11) 0.4126(4) 0.141(4) Uani 1 1 d . . . .
C58 C 0.7073(7) 0.2725(8) 0.3973(3) 0.108(2) Uani 1 1 d . . . .
C59 C 0.5690(7) 0.0008(8) 0.3681(4) 0.122(3) Uani 1 1 d . . . .
C60 C 0.6447(8) 0.1817(11) 0.4272(3) 0.132(3) Uani 1 1 d . . . .
C61A C 0.7677(12) 0.3176(14) 0.3224(4) 0.072(4) Uani 0.430(13) 1 d . P A 1
C61B C 0.5257(15) -0.047(2) 0.4471(6) 0.181(9) Uani 0.570(13) 1 d . P A 2
C63 C -0.1418(12) -0.2550(13) 0.3095(5) 0.082(4) Uani 0.507(7) 1 d . P B 1
C64 C -0.358(2) -0.3976(19) 0.3142(7) 0.111(7) Uani 0.507(7) 1 d . P B 1
C65 C -0.3624(14) -0.2486(14) 0.3089(5) 0.092(4) Uani 0.507(7) 1 d . P B 1
C66 C -0.2131(18) -0.3980(14) 0.3093(5) 0.109(5) Uani 0.507(7) 1 d . P B 1
C70 C -0.3349(14) -0.3497(10) 0.3554(3) 0.158(8) Uani 0.602(10) 1 d . P C 2
C71 C -0.4721(12) -0.4178(12) 0.3590(5) 0.29(3) Uani 0.602(10) 1 d G P C 2
C72 C -0.5129(8) -0.4477(13) 0.4021(7) 0.42(5) Uani 0.602(10) 1 d G P C 2
C73 C -0.4164(13) -0.4094(15) 0.4417(5) 0.193(11) Uani 0.602(10) 1 d G P C 2
C74 C -0.2791(11) -0.3413(12) 0.4382(3) 0.077(4) Uani 0.602(10) 1 d G P C 2
C75 C -0.2384(8) -0.3115(8) 0.3951(3) 0.080(3) Uani 0.602(10) 1 d G P C 2
C76 C -0.319(7) -0.325(3) 0.3101(6) 0.38(4) Uani 0.602(10) 1 d . P C 2
O62 O -0.2414(8) -0.1842(7) 0.2939(2) 0.071(2) Uani 0.507(7) 1 d . P B 1
C81 C -0.5017(18) -0.319(3) 0.4330(9) 0.138(10) Uani 0.413(10) 1 d . P D 3
C82 C -0.510(3) -0.458(5) 0.4376(16) 0.202(17) Uani 0.413(10) 1 d . P D 3
C83 C -0.388(3) -0.472(2) 0.4667(15) 0.219(19) Uani 0.413(10) 1 d . P D 3
C84 C -0.288(4) -0.357(3) 0.4576(10) 0.135(11) Uani 0.413(10) 1 d . P D 3
O80 O -0.3570(10) -0.2583(11) 0.4368(4) 0.091(4) Uani 0.413(10) 1 d . P D 3
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C6 C1 H1 119.2 .
C22 C1 H1 119.2 .
C22 C1 C6 121.7(3) .
C15 C3 H3 119.9 .
C15 C3 C43 120.3(3) .
C43 C3 H3 119.9 .
C1 C6 H6 120.6 .
C39 C6 C1 118.8(3) .
C39 C6 H6 120.6 .
C17 C10 H10 120.1 .
C17 C10 C22 119.8(3) .
C22 C10 H10 120.1 .
C26 C12 H12 119.5 .
C30 C12 H12 119.5 .
C30 C12 C26 121.1(3) .
C3 C15 H15 119.2 .
C3 C15 C26 121.5(3) .
C26 C15 H15 119.2 .
C10 C17 H17 119.7 .
C10 C17 C39 120.7(3) .
C39 C17 H17 119.7 .
C1 C22 C10 118.8(3) .
C1 C22 N2 119.6(3) .
C10 C22 N2 121.5(3) .
C25 C23 C36 117.9(3) .
C25 C23 N2 120.9(3) .
C36 C23 N2 121.2(3) .
C23 C25 H25 119.7 .
C50 C25 C23 120.7(3) .
C50 C25 H25 119.7 .
C12 C26 C29 121.2(3) .
C15 C26 C12 117.6(3) .
C15 C26 C29 121.2(3) .
H27A C27 H27B 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O1 C27 H27A 109.5 .
O1 C27 H27B 109.5 .
O1 C27 H27C 109.5 .
C26 C29 S4 119.1(2) .
C34 C29 C26 129.0(3) .
C34 C29 S4 111.9(2) .
C12 C30 H30 119.7 .
C12 C30 C43 120.6(3) .
C43 C30 H30 119.7 .
C34 C32 S3 134.8(2) .
C51 C32 C34 114.3(3) .
C51 C32 S3 110.8(2) .
C29 C34 C32 111.0(3) .
C29 C34 H34 124.5 .
C32 C34 H34 124.5 .
C36 C35 H35 119.7 .
C47 C35 H35 119.7 .
C47 C35 C36 120.7(3) .
C23 C36 H36 119.5 .
C35 C36 C23 120.9(3) .
C35 C36 H36 119.5 .
C6 C39 C17 120.2(3) .
O1 C39 C6 124.2(3) .
O1 C39 C17 115.5(3) .
C42 C40 C46 126.0(3) .
C42 C40 S3 112.2(2) .
C46 C40 S3 121.8(3) .
C40 C42 H42 124.1 .
C40 C42 C51 111.8(3) .
C51 C42 H42 124.1 .
C3 C43 C30 118.7(3) .
C3 C43 N2 120.4(3) .
C30 C43 N2 120.9(3) .
C40 C46 H46 116.7 .
C46 C46 C40 126.5(4) 2_764
C46 C46 H46 116.7 2_764
C35 C47 C50 119.2(3) .
C35 C47 O4 118.0(3) .
C50 C47 O4 122.8(3) .
C25 C50 H50 119.8 .
C47 C50 C25 120.5(3) .
C47 C50 H50 119.8 .
C32 C51 C42 114.0(3) .
C32 C51 S4 111.1(2) .
C42 C51 S4 134.8(3) .
H52A C52 H52B 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
O4 C52 H52A 109.5 .
O4 C52 H52B 109.5 .
O4 C52 H52C 109.5 .
C23 N2 C22 121.8(2) .
C23 N2 C43 119.3(2) .
C43 N2 C22 118.9(2) .
C39 O1 C27 117.5(2) .
C47 O4 C52 113.9(3) .
C32 S3 C40 91.09(15) .
C51 S4 C29 91.72(15) .
C5 C2 C19 128.8(3) .
C5 C2 S1 111.4(2) .
C19 C2 S1 119.8(2) .
C18 C4 H4 119.3 .
C49 C4 H4 119.3 .
C49 C4 C18 121.5(3) .
C2 C5 H5 124.2 .
C2 C5 C8 111.7(3) .
C8 C5 H5 124.2 .
C9 C7 H7 119.0 .
C9 C7 C19 122.0(3) .
C19 C7 H7 119.0 .
C5 C8 S2 134.9(2) .
C44 C8 C5 114.6(3) .
C44 C8 S2 110.5(2) .
C7 C9 H9 119.6 .
C7 C9 C37 120.8(3) .
C37 C9 H9 119.6 .
C16 C11 H11 119.8 .
C16 C11 C37 120.4(3) .
C37 C11 H11 119.8 .
C28 C13 H13 124.2 .
C28 C13 C44 111.7(3) .
C44 C13 H13 124.2 .
C20 C14 H14 119.6 .
C31 C14 H14 119.6 .
C31 C14 C20 120.9(3) .
C11 C16 H16 118.9 .
C11 C16 C19 122.2(3) .
C19 C16 H16 118.9 .
C4 C18 H18 120.4 .
C4 C18 C41 119.1(3) .
C41 C18 H18 120.4 .
C7 C19 C2 121.8(3) .
C7 C19 C16 116.5(3) .
C16 C19 C2 121.7(3) .
C14 C20 N1 120.3(3) .
C33 C20 C14 118.2(3) .
C33 C20 N1 121.5(3) .
C45 C21 H21 119.6 .
C45 C21 C49 120.7(3) .
C49 C21 H21 119.6 .
C48 C24 C31 119.5(3) .
O2 C24 C31 115.6(3) .
O2 C24 C48 124.9(3) .
C13 C28 C38 125.4(3) .
C13 C28 S2 111.9(2) .
C38 C28 S2 122.6(2) .
C14 C31 H31 119.8 .
C24 C31 C14 120.3(3) .
C24 C31 H31 119.8 .
C20 C33 H33 119.4 .
C20 C33 C48 121.1(3) .
C48 C33 H33 119.4 .
C9 C37 C11 118.1(3) .
C9 C37 N1 121.6(3) .
C11 C37 N1 120.3(3) .
C28 C38 H38 117.1 .
C38 C38 C28 125.8(4) 2_556
C38 C38 H38 117.1 2_556
C45 C41 C18 119.6(3) .
O3 C41 C18 124.5(3) .
O3 C41 C45 115.9(3) .
C8 C44 C13 114.5(3) .
C8 C44 S1 110.3(2) .
C13 C44 S1 135.2(3) .
C21 C45 C41 120.4(3) .
C21 C45 H45 119.8 .
C41 C45 H45 119.8 .
C24 C48 C33 120.0(3) .
C24 C48 H48 120.0 .
C33 C48 H48 120.0 .
C4 C49 C21 118.6(3) .
C4 C49 N1 121.3(3) .
C21 C49 N1 120.0(3) .
H53A C53 H53B 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
O3 C53 H53A 109.5 .
O3 C53 H53B 109.5 .
O3 C53 H53C 109.5 .
H54A C54 H54B 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
O2 C54 H54A 109.5 .
O2 C54 H54B 109.5 .
O2 C54 H54C 109.5 .
C20 N1 C49 118.2(2) .
C37 N1 C20 122.2(2) .
C37 N1 C49 119.6(2) .
C24 O2 C54 117.3(3) .
C41 O3 C53 118.0(2) .
C44 S1 C2 92.00(15) .
C8 S2 C28 91.38(15) .
C58 C55 C56 121.9(6) .
C58 C55 C61A 116.0(8) .
C61A C55 C56 122.0(9) .
C59 C56 C55 117.1(7) .
C59 C57 C60 120.6(8) .
C59 C57 C61B 120.6(13) .
C60 C57 C61B 118.6(14) .
C60 C58 C55 117.6(7) .
C57 C59 C56 121.2(7) .
C58 C60 C57 121.6(9) .
O62 C63 C66 107.8(10) .
C66 C64 C65 104.5(12) .
O62 C65 C64 106.6(12) .
C63 C66 C64 104.1(13) .
C71 C70 C75 120.0 .
C76 C70 C71 110(3) .
C76 C70 C75 130(3) .
C70 C71 C72 120.0 .
C73 C72 C71 120.0 .
C72 C73 C74 120.0 .
C73 C74 C75 120.0 .
C74 C75 C70 120.0 .
C65 O62 C63 107.0(10) .
C82 C81 O80 103.4(19) .
C81 C82 C83 110(2) .
C84 C83 C82 101(3) .
C83 C84 O80 109(3) .
C81 O80 C84 106.5(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9500 .
C1 C6 1.390(4) .
C1 C22 1.386(4) .
C3 H3 0.9500 .
C3 C15 1.381(4) .
C3 C43 1.393(4) .
C6 H6 0.9500 .
C6 C39 1.388(4) .
C10 H10 0.9500 .
C10 C17 1.382(4) .
C10 C22 1.402(4) .
C12 H12 0.9500 .
C12 C26 1.398(4) .
C12 C30 1.382(4) .
C15 H15 0.9500 .
C15 C26 1.397(4) .
C17 H17 0.9500 .
C17 C39 1.389(4) .
C22 N2 1.420(4) .
C23 C25 1.394(4) .
C23 C36 1.397(4) .
C23 N2 1.417(4) .
C25 H25 0.9500 .
C25 C50 1.389(4) .
C26 C29 1.460(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 O1 1.426(4) .
C29 C34 1.377(4) .
C29 S4 1.747(3) .
C30 H30 0.9500 .
C30 C43 1.393(4) .
C32 C34 1.427(4) .
C32 C51 1.372(4) .
C32 S3 1.725(3) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C35 C36 1.380(4) .
C35 C47 1.378(4) .
C36 H36 0.9500 .
C39 O1 1.382(3) .
C40 C42 1.349(5) .
C40 C46 1.439(4) .
C40 S3 1.754(3) .
C42 H42 0.9500 .
C42 C51 1.423(4) .
C43 N2 1.418(4) .
C46 C46 1.336(7) 2_764
C46 H46 0.9500 .
C47 C50 1.382(4) .
C47 O4 1.384(4) .
C50 H50 0.9500 .
C51 S4 1.717(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 O4 1.414(4) .
C2 C5 1.371(4) .
C2 C19 1.459(4) .
C2 S1 1.748(3) .
C4 H4 0.9500 .
C4 C18 1.390(4) .
C4 C49 1.379(4) .
C5 H5 0.9500 .
C5 C8 1.417(4) .
C7 H7 0.9500 .
C7 C9 1.381(4) .
C7 C19 1.398(4) .
C8 C44 1.377(4) .
C8 S2 1.733(3) .
C9 H9 0.9500 .
C9 C37 1.397(4) .
C11 H11 0.9500 .
C11 C16 1.381(4) .
C11 C37 1.401(4) .
C13 H13 0.9500 .
C13 C28 1.369(4) .
C13 C44 1.415(4) .
C14 H14 0.9500 .
C14 C20 1.394(4) .
C14 C31 1.384(4) .
C16 H16 0.9500 .
C16 C19 1.403(4) .
C18 H18 0.9500 .
C18 C41 1.392(4) .
C20 C33 1.383(4) .
C20 N1 1.431(4) .
C21 H21 0.9500 .
C21 C45 1.373(4) .
C21 C49 1.392(4) .
C24 C31 1.383(4) .
C24 C48 1.382(4) .
C24 O2 1.373(4) .
C28 C38 1.448(4) .
C28 S2 1.749(3) .
C31 H31 0.9500 .
C33 H33 0.9500 .
C33 C48 1.393(4) .
C37 N1 1.408(4) .
C38 C38 1.348(6) 2_556
C38 H38 0.9500 .
C41 C45 1.388(4) .
C41 O3 1.370(4) .
C44 S1 1.723(3) .
C45 H45 0.9500 .
C48 H48 0.9500 .
C49 N1 1.433(4) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53 O3 1.418(4) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C54 O2 1.417(4) .
C55 C56 1.411(8) .
C55 C58 1.396(10) .
C55 C61A 1.396(12) .
C56 C59 1.407(10) .
C57 C59 1.348(13) .
C57 C60 1.381(12) .
C57 C61B 1.465(14) .
C58 C60 1.378(10) .
C63 C66 1.44(2) .
C63 O62 1.415(13) .
C64 C65 1.53(2) .
C64 C66 1.48(3) .
C65 O62 1.353(13) .
C70 C71 1.3900 .
C70 C75 1.3900 .
C70 C76 1.38(3) .
C71 C72 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C81 C82 1.40(5) .
C81 O80 1.412(19) .
C82 C83 1.44(5) .
C83 C84 1.39(4) .
C84 O80 1.46(3) .
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_4
C1 C6 C39 C17 -0.6(4) .
C1 C6 C39 O1 -178.4(3) .
C1 C22 N2 C23 137.5(3) .
C1 C22 N2 C43 -43.1(4) .
C3 C15 C26 C12 -1.9(5) .
C3 C15 C26 C29 176.7(3) .
C3 C43 N2 C22 -47.4(4) .
C3 C43 N2 C23 132.1(3) .
C6 C1 C22 C10 0.0(4) .
C6 C1 C22 N2 -179.4(2) .
C6 C39 O1 C27 -11.6(4) .
C10 C17 C39 C6 -0.9(4) .
C10 C17 C39 O1 177.1(3) .
C10 C22 N2 C23 -42.0(4) .
C10 C22 N2 C43 137.4(3) .
C12 C26 C29 C34 1.0(5) .
C12 C26 C29 S4 -179.3(2) .
C12 C30 C43 C3 -4.3(5) .
C12 C30 C43 N2 174.0(3) .
C15 C3 C43 C30 4.0(5) .
C15 C3 C43 N2 -174.3(3) .
C15 C26 C29 C34 -177.5(3) .
C15 C26 C29 S4 2.2(4) .
C17 C10 C22 C1 -1.5(4) .
C17 C10 C22 N2 177.9(3) .
C17 C39 O1 C27 170.5(2) .
C22 C1 C6 C39 1.0(4) .
C22 C10 C17 C39 2.0(4) .
C23 C25 C50 C47 2.2(5) .
C25 C23 C36 C35 1.6(4) .
C25 C23 N2 C22 158.8(3) .
C25 C23 N2 C43 -20.6(4) .
C26 C12 C30 C43 1.5(5) .
C26 C29 C34 C32 179.5(3) .
C26 C29 S4 C51 -179.4(3) .
C30 C12 C26 C15 1.6(5) .
C30 C12 C26 C29 -177.0(3) .
C30 C43 N2 C22 134.3(3) .
C30 C43 N2 C23 -46.2(4) .
C32 C51 S4 C29 -0.4(3) .
C34 C29 S4 C51 0.3(3) .
C34 C32 C51 C42 178.8(3) .
C34 C32 C51 S4 0.4(4) .
C34 C32 S3 C40 -178.5(4) .
C35 C47 C50 C25 0.8(5) .
C35 C47 O4 C52 -124.0(3) .
C36 C23 C25 C50 -3.4(5) .
C36 C23 N2 C22 -22.4(4) .
C36 C23 N2 C43 158.2(3) .
C36 C35 C47 C50 -2.6(5) .
C36 C35 C47 O4 179.9(3) .
C40 C42 C51 C32 0.0(5) .
C40 C42 C51 S4 177.9(3) .
C42 C40 C46 C46 174.7(5) 2_764
C42 C40 S3 C32 -0.9(3) .
C42 C51 S4 C29 -178.4(4) .
C43 C3 C15 C26 -1.0(5) .
C46 C40 C42 C51 -176.9(3) .
C46 C40 S3 C32 176.8(3) .
C47 C35 C36 C23 1.4(5) .
C50 C47 O4 C52 58.5(4) .
C51 C32 C34 C29 -0.2(4) .
C51 C32 S3 C40 0.9(3) .
N2 C23 C25 C50 175.4(3) .
N2 C23 C36 C35 -177.2(3) .
O4 C47 C50 C25 178.2(3) .
S3 C32 C34 C29 179.1(3) .
S3 C32 C51 C42 -0.7(4) .
S3 C32 C51 S4 -179.08(18) .
S3 C40 C42 C51 0.7(4) .
S3 C40 C46 C46 -2.7(7) 2_764
S4 C29 C34 C32 -0.1(4) .
C2 C5 C8 C44 -0.2(4) .
C2 C5 C8 S2 -178.3(3) .
C4 C18 C41 C45 -1.2(5) .
C4 C18 C41 O3 179.9(3) .
C4 C49 N1 C20 132.2(3) .
C4 C49 N1 C37 -46.0(4) .
C5 C2 C19 C7 6.2(5) .
C5 C2 C19 C16 -172.9(3) .
C5 C2 S1 C44 0.7(2) .
C5 C8 C44 C13 -177.9(3) .
C5 C8 C44 S1 0.8(4) .
C5 C8 S2 C28 177.5(3) .
C7 C9 C37 C11 -2.1(4) .
C7 C9 C37 N1 178.1(3) .
C8 C44 S1 C2 -0.9(2) .
C9 C7 C19 C2 -179.8(3) .
C9 C7 C19 C16 -0.6(4) .
C9 C37 N1 C20 -32.2(4) .
C9 C37 N1 C49 145.9(3) .
C11 C16 C19 C2 178.7(3) .
C11 C16 C19 C7 -0.5(4) .
C11 C37 N1 C20 148.0(3) .
C11 C37 N1 C49 -33.9(4) .
C13 C28 C38 C38 177.5(4) 2_556
C13 C28 S2 C8 0.5(3) .
C13 C44 S1 C2 177.5(4) .
C14 C20 C33 C48 -0.3(4) .
C14 C20 N1 C37 146.5(3) .
C14 C20 N1 C49 -31.6(4) .
C16 C11 C37 C9 1.0(4) .
C16 C11 C37 N1 -179.2(3) .
C18 C4 C49 C21 1.2(5) .
C18 C4 C49 N1 -176.2(3) .
C18 C41 C45 C21 0.0(5) .
C18 C41 O3 C53 -7.9(5) .
C19 C2 C5 C8 179.3(3) .
C19 C2 S1 C44 -179.0(2) .
C19 C7 C9 C37 2.0(5) .
C20 C14 C31 C24 0.7(5) .
C20 C33 C48 C24 1.2(5) .
C21 C49 N1 C20 -45.2(4) .
C21 C49 N1 C37 136.7(3) .
C28 C13 C44 C8 -0.2(4) .
C28 C13 C44 S1 -178.5(3) .
C31 C14 C20 C33 -0.7(4) .
C31 C14 C20 N1 177.8(3) .
C31 C24 C48 C33 -1.1(5) .
C31 C24 O2 C54 179.9(3) .
C33 C20 N1 C37 -35.1(4) .
C33 C20 N1 C49 146.9(3) .
C37 C11 C16 C19 0.2(4) .
C38 C28 S2 C8 -179.7(3) .
C44 C8 S2 C28 -0.6(2) .
C44 C13 C28 C38 180.0(3) .
C44 C13 C28 S2 -0.2(4) .
C45 C21 C49 C4 -2.4(5) .
C45 C21 C49 N1 175.0(3) .
C45 C41 O3 C53 173.1(3) .
C48 C24 C31 C14 0.2(5) .
C48 C24 O2 C54 -1.5(5) .
C49 C4 C18 C41 0.6(5) .
C49 C21 C45 C41 1.8(5) .
N1 C20 C33 C48 -178.7(3) .
O2 C24 C31 C14 178.9(3) .
O2 C24 C48 C33 -179.7(3) .
O3 C41 C45 C21 179.0(3) .
S1 C2 C5 C8 -0.4(3) .
S1 C2 C19 C7 -174.1(2) .
S1 C2 C19 C16 6.8(4) .
S2 C8 C44 C13 0.6(4) .
S2 C8 C44 S1 179.29(16) .
S2 C28 C38 C38 -2.3(6) 2_556
C55 C56 C59 C57 -1.7(9) .
C55 C58 C60 C57 -0.7(11) .
C56 C55 C58 C60 1.7(9) .
C58 C55 C56 C59 -0.5(8) .
C59 C57 C60 C58 -1.5(12) .
C60 C57 C59 C56 2.7(12) .
C61A C55 C56 C59 -179.3(7) .
C61A C55 C58 C60 -179.5(7) .
C61B C57 C59 C56 -172.7(8) .
C61B C57 C60 C58 174.0(8) .
C64 C65 O62 C63 -26.5(16) .
C65 C64 C66 C63 9.1(17) .
C66 C63 O62 C65 33.6(14) .
C66 C64 C65 O62 10.5(18) .
C70 C71 C72 C73 0.0 .
C71 C70 C75 C74 0.0 .
C71 C72 C73 C74 0.0 .
C72 C73 C74 C75 0.0 .
C73 C74 C75 C70 0.0 .
C75 C70 C71 C72 0.0 .
C76 C70 C71 C72 -177.1(14) .
C76 C70 C75 C74 176.4(17) .
O62 C63 C66 C64 -25.4(15) .
C81 C82 C83 C84 -30(5) .
C82 C81 O80 C84 -17(3) .
C82 C83 C84 O80 18(4) .
C83 C84 O80 C81 -1(3) .
O80 C81 C82 C83 30(4) .
