#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:00:32 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/72/7237280.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_7237280
loop_
_publ_author_name
'Liu, Xiaoyuan'
'Rezaee, Ehsan'
'Shan, Haiquan'
'Xu, Jiaju'
'Zhang, Yin'
'Feng, Yaomiao'
'Dai, Junfeng'
'Chen, Zhi-Kuan'
'Huang, Wei'
'Xu, Zong-Xiang'
_publ_section_title
;
 Dopant-free hole transport materials based on alkyl-substituted
 indacenodithiophene for planar perovskite solar cells
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4706
_journal_paper_doi               10.1039/C8TC00385H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '0.05(C72 H76.15 N2 O4 S2)'
_chemical_formula_sum            'C3.6 H3.8 N0.1 O0.2 S0.1'
_chemical_formula_weight         54.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-17 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                87.380(3)
_cell_angle_beta                 76.302(3)
_cell_angle_gamma                82.659(4)
_cell_formula_units_Z            20
_cell_length_a                   9.3698(7)
_cell_length_b                   10.9783(8)
_cell_length_c                   15.2591(10)
_cell_measurement_reflns_used    8451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.22
_cell_measurement_theta_min      4.06
_cell_volume                     1512.28(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11749
_diffrn_reflns_theta_full        59.22
_diffrn_reflns_theta_max         59.22
_diffrn_reflns_theta_min         4.06
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1088 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.7694. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.932
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1108P)²+3.5552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                3774
_reflns_number_total             4315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc00385h2.cif
_cod_data_source_block           er018
_cod_original_formula_sum        'C3.60 H3.80 N0.10 O0.20 S0.10'
_cod_database_code               7237280
_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. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(O2) = Uanis(O2A)
Uiso(C8) = Uiso(C8A)
Uanis(C0AA) = Uanis(C0AB)
3. Others
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=1-FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=FVAR(1)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=1-FVAR(2)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=FVAR(2)
 Sof(O2A)=1-FVAR(3)
 Sof(O2)=FVAR(3)
 Sof(C8A)=1-FVAR(4)
 Sof(C8)=FVAR(4)
 Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=1-FVAR(5)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(5)
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C26(H26), C9A(H9A),
 C10A(H10A), C12A(H12A), C13A(H13A)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C0AA(H0AA,H0AB,
 H0AC), C0AB(H0AD,H0AE,H0AF)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S001 S 0.34348(11) 0.28365(8) 0.19819(6) 0.0286(3) Uani 1 d A . .
O1 O 0.1648(4) 0.3975(3) 0.9433(2) 0.0573(9) Uani 1 d . . .
O2 O 0.1882(5) 1.0844(4) 0.5143(3) 0.0400(10) Uani 0.711(5) d A 1 .
N1 N 0.1957(4) 0.5810(3) 0.5934(2) 0.0344(8) Uani 1 d . . .
C1 C 0.2098(7) 0.4631(5) 1.0070(3) 0.0665(16) Uani 1 d . . .
H1A H 0.3173 0.4637 0.9895 0.100 Uiso 1 calc . . GR
H1B H 0.1826 0.4236 1.0666 0.100 Uiso 1 calc . . GR
H1C H 0.1608 0.5477 1.0095 0.100 Uiso 1 calc . . GR
C2 C 0.1794(5) 0.4482(4) 0.8578(3) 0.0414(11) Uani 1 d . . .
C3 C 0.2583(5) 0.5457(4) 0.8261(3) 0.0469(11) Uani 1 d . . .
H3 H 0.3066 0.5830 0.8641 0.056 Uiso 1 calc . . R
C4 C 0.2664(5) 0.5891(4) 0.7374(3) 0.0412(10) Uani 1 d . . .
H4 H 0.3227 0.6546 0.7147 0.049 Uiso 1 calc A . R
C5 C 0.1925(5) 0.5368(3) 0.6830(3) 0.0331(9) Uani 1 d . . .
C6 C 0.1137(5) 0.4393(3) 0.7164(3) 0.0353(10) Uani 1 d . . .
H6 H 0.0631 0.4027 0.6793 0.042 Uiso 1 calc A . R
C7 C 0.1080(5) 0.3948(4) 0.8032(3) 0.0398(10) Uani 1 d . . .
H7 H 0.0548 0.3273 0.8252 0.048 Uiso 1 calc . . R
C8 C 0.189(2) 0.7115(9) 0.5698(13) 0.0290(13) Uiso 0.63(7) d A 1 .
C9 C 0.0825(8) 0.7931(6) 0.6254(4) 0.0345(15) Uani 0.703(7) d A 1 .
H9 H 0.0132 0.7621 0.6746 0.041 Uiso 0.703(7) calc A 1 R
C10 C 0.0769(10) 0.9181(7) 0.6097(5) 0.0323(16) Uani 0.703(7) d A 1 .
H10 H 0.0046 0.9729 0.6478 0.039 Uiso 0.703(7) calc A 1 R
C11 C 0.1796(7) 0.9638(7) 0.5365(4) 0.0305(15) Uani 0.692(8) d A 1 .
C12 C 0.2786(7) 0.8814(5) 0.4793(4) 0.0317(14) Uani 0.692(8) d A 1 .
H12 H 0.3447 0.9112 0.4280 0.038 Uiso 0.692(8) calc A 1 R
C13 C 0.2826(9) 0.7568(7) 0.4957(5) 0.0302(16) Uani 0.692(8) d A 1 .
H13 H 0.3509 0.7016 0.4554 0.036 Uiso 0.77(9) calc A 1 R
C15 C 0.2412(4) 0.4981(3) 0.5214(2) 0.0307(9) Uani 1 d A . .
C16 C 0.1789(4) 0.5129(3) 0.4470(2) 0.0300(9) Uani 1 d . . .
H16 H 0.1052 0.5800 0.4443 0.036 Uiso 1 calc A . R
C17 C 0.2234(4) 0.4307(3) 0.3764(2) 0.0299(9) Uani 1 d A . .
H17 H 0.1793 0.4425 0.3262 0.036 Uiso 1 calc . . R
C18 C 0.3311(4) 0.3313(3) 0.3778(2) 0.0273(8) Uani 1 d . . .
C19 C 0.3927(5) 0.3180(3) 0.4524(3) 0.0340(9) Uani 1 d A . .
H19 H 0.4676 0.2517 0.4547 0.041 Uiso 1 calc . . R
C20 C 0.3486(5) 0.3984(4) 0.5234(3) 0.0359(10) Uani 1 d . . .
H20 H 0.3917 0.3857 0.5740 0.043 Uiso 1 calc A . R
C21 C 0.3787(4) 0.2437(3) 0.3040(2) 0.0270(8) Uani 1 d A . .
C22 C 0.4526(4) 0.1279(3) 0.3038(2) 0.0263(8) Uani 1 d . . .
H22 H 0.4822 0.0897 0.3548 0.032 Uiso 1 calc A . R
C23 C 0.4803(4) 0.0710(3) 0.2184(2) 0.0259(8) Uani 1 d . . .
C24 C 0.4262(4) 0.1436(3) 0.1557(2) 0.0247(8) Uani 1 d . . .
C25 C 0.4576(4) 0.0825(3) 0.0693(2) 0.0241(8) Uani 1 d . . .
C26 C 0.4230(4) 0.1171(3) -0.0128(2) 0.0243(8) Uani 1 d . . .
H26 H 0.3714 0.1955 -0.0209 0.029 Uiso 1 calc A . R
C27 C 0.4662(4) 0.0338(3) -0.0822(2) 0.0236(8) Uani 1 d . . .
C28 C 0.4430(4) 0.0506(3) -0.1780(2) 0.0267(8) Uani 1 d . . .
C29 C 0.2771(4) 0.0657(4) -0.1773(3) 0.0338(9) Uani 1 d A . .
H29A H 0.2281 0.1389 -0.1417 0.041 Uiso 1 calc . . R
H29B H 0.2660 0.0811 -0.2399 0.041 Uiso 1 calc . . R
C30 C 0.1977(5) -0.0437(4) -0.1387(3) 0.0405(10) Uani 1 d . . .
H30A H 0.2147 -0.0632 -0.0777 0.049 Uiso 1 calc A . R
H30B H 0.2411 -0.1156 -0.1771 0.049 Uiso 1 calc . . R
C31 C 0.0320(5) -0.0231(5) -0.1321(3) 0.0543(13) Uani 1 d A . .
H31A H -0.0138 0.0423 -0.0881 0.065 Uiso 1 calc . . R
H31B H 0.0141 0.0053 -0.1916 0.065 Uiso 1 calc . . R
C32 C -0.0403(6) -0.1390(6) -0.1032(4) 0.0725(18) Uani 1 d . . .
H32A H 0.0086 -0.2052 -0.1448 0.109 Uiso 1 calc A . GR
H32B H -0.1453 -0.1237 -0.1043 0.109 Uiso 1 calc . . GR
H32C H -0.0311 -0.1628 -0.0420 0.109 Uiso 1 calc . . GR
C33 C 0.5165(5) 0.1620(3) -0.2246(3) 0.0324(9) Uani 1 d A . .
H33A H 0.4986 0.1721 -0.2861 0.039 Uiso 1 calc . . R
H33B H 0.4685 0.2368 -0.1906 0.039 Uiso 1 calc . . R
C34 C 0.6825(5) 0.1517(4) -0.2318(3) 0.0379(10) Uani 1 d . . .
H34A H 0.7036 0.1131 -0.1755 0.045 Uiso 1 calc A . R
H34B H 0.7338 0.0965 -0.2821 0.045 Uiso 1 calc . . R
C35 C 0.7459(6) 0.2732(4) -0.2472(3) 0.0491(12) Uani 1 d A . .
H35A H 0.8553 0.2573 -0.2628 0.059 Uiso 1 calc . . R
H35B H 0.7147 0.3168 -0.2991 0.059 Uiso 1 calc . . R
C36 C 0.6972(6) 0.3543(4) -0.1662(4) 0.0579(13) Uani 1 d . . .
H36A H 0.7486 0.4278 -0.1775 0.087 Uiso 1 calc A . GR
H36B H 0.7210 0.3094 -0.1135 0.087 Uiso 1 calc . . GR
H36C H 0.5901 0.3786 -0.1547 0.087 Uiso 1 calc . . GR
C9A C 0.0380(19) 0.7603(15) 0.6614(11) 0.0345(15) Uani 0.297(7) d A 2 .
H9A H -0.0105 0.7104 0.7089 0.041 Uiso 0.297(7) calc A 2 R
C10A C 0.0001(16) 0.8835(11) 0.6608(9) 0.0323(16) Uani 0.297(7) d A 2 .
H10A H -0.0815 0.9205 0.7048 0.039 Uiso 0.297(7) calc A 2 R
C11A C 0.084(3) 0.9569(17) 0.5935(15) 0.0305(15) Uani 0.308(8) d A 2 .
C12A C 0.1882(19) 0.9043(16) 0.5251(11) 0.0317(14) Uani 0.308(8) d A 2 .
H12A H 0.2358 0.9541 0.4773 0.038 Uiso 0.308(8) calc A 2 R
C13A C 0.228(2) 0.7755(19) 0.5236(13) 0.0302(16) Uani 0.308(8) d A 2 .
H13A H 0.3061 0.7393 0.4771 0.036 Uiso 0.308(8) calc A 2 R
O2A O 0.0415(11) 1.0803(8) 0.6041(7) 0.0400(10) Uani 0.289(5) d A 2 .
C0AA C 0.0862(17) 1.1720(10) 0.5702(10) 0.042(3) Uani 0.75(3) d A 1 .
H0AA H 0.1043 1.2550 0.5479 0.063 Uiso 0.75(3) calc A 1 GR
H0AB H 0.0989 1.1621 0.6322 0.063 Uiso 0.75(3) calc A 1 GR
H0AC H -0.0150 1.1591 0.5692 0.063 Uiso 0.75(3) calc A 1 GR
C8A C 0.154(4) 0.7057(14) 0.588(2) 0.0290(13) Uiso 0.37(7) d A 2 .
C0AB C 0.131(5) 1.156(4) 0.545(3) 0.042(3) Uani 0.25(3) d A 2 .
H0AD H 0.1234 1.1432 0.4830 0.063 Uiso 0.25(3) calc A 2 GR
H0AE H 0.2339 1.1351 0.5491 0.063 Uiso 0.25(3) calc A 2 GR
H0AF H 0.0979 1.2419 0.5608 0.063 Uiso 0.25(3) calc A 2 GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C24 S001 C21 91.55(17) . .
C2 O1 C1 117.2(4) . .
C11 O2 C0AA 117.3(6) . .
C5 N1 C8 122.2(6) . .
C15 N1 C5 119.3(3) . .
C15 N1 C8 116.8(8) . .
C8A N1 C5 113.5(12) . .
C8A N1 C8 15.1(10) . .
C8A N1 C15 127.1(13) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 124.4(4) . .
C7 C2 O1 115.2(4) . .
C7 C2 C3 120.4(4) . .
C2 C3 H3 120.3 . .
C2 C3 C4 119.5(4) . .
C4 C3 H3 120.3 . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 119.9 . .
C4 C5 N1 121.4(4) . .
C4 C5 C6 119.3(4) . .
C6 C5 N1 119.3(4) . .
C5 C6 H6 119.7 . .
C7 C6 C5 120.6(4) . .
C7 C6 H6 119.7 . .
C2 C7 C6 120.0(4) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C9 C8 N1 118.3(18) . .
C13 C8 N1 122.6(13) . .
C13 C8 C9 119.1(10) . .
C8 C9 H9 119.6 . .
C10 C9 C8 120.8(11) . .
C10 C9 H9 119.6 . .
C9 C10 H10 120.3 . .
C9 C10 C11 119.4(8) . .
C11 C10 H10 120.3 . .
O2 C11 C10 125.5(7) . .
O2 C11 C12 115.5(5) . .
C12 C11 C10 118.9(7) . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.9(6) . .
C13 C12 H12 119.5 . .
C8 C13 C12 120.6(7) . .
C8 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C16 C15 N1 120.8(3) . .
C16 C15 C20 118.3(3) . .
C20 C15 N1 120.9(4) . .
C15 C16 H16 119.7 . .
C17 C16 C15 120.7(3) . .
C17 C16 H16 119.7 . .
C16 C17 H17 119.3 . .
C16 C17 C18 121.4(4) . .
C18 C17 H17 119.3 . .
C17 C18 C21 122.0(3) . .
C19 C18 C17 117.2(3) . .
C19 C18 C21 120.8(3) . .
C18 C19 H19 119.0 . .
C20 C19 C18 122.0(4) . .
C20 C19 H19 119.0 . .
C15 C20 H20 119.8 . .
C19 C20 C15 120.4(4) . .
C19 C20 H20 119.8 . .
C18 C21 S001 120.0(3) . .
C22 C21 S001 111.0(3) . .
C22 C21 C18 128.9(3) . .
C21 C22 H22 123.8 . .
C21 C22 C23 112.4(3) . .
C23 C22 H22 123.8 . .
C22 C23 C28 136.2(3) . 2_655
C24 C23 C22 113.1(3) . .
C24 C23 C28 110.7(3) . 2_655
C23 C24 S001 111.9(3) . .
C23 C24 C25 111.4(3) . .
C25 C24 S001 136.7(3) . .
C26 C25 C24 132.6(3) . .
C26 C25 C27 121.5(3) . 2_655
C27 C25 C24 105.8(3) 2_655 .
C25 C26 H26 121.1 . .
C27 C26 C25 117.9(3) . .
C27 C26 H26 121.1 . .
C25 C27 C28 111.7(3) 2_655 .
C26 C27 C25 120.6(3) . 2_655
C26 C27 C28 127.7(3) . .
C23 C28 C27 100.4(3) 2_655 .
C23 C28 C29 111.2(3) 2_655 .
C23 C28 C33 113.1(3) 2_655 .
C27 C28 C29 110.9(3) . .
C27 C28 C33 110.0(3) . .
C29 C28 C33 110.9(3) . .
C28 C29 H29A 108.6 . .
C28 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C30 C29 C28 114.6(3) . .
C30 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
C29 C30 H30A 108.8 . .
C29 C30 H30B 108.8 . .
C29 C30 C31 113.7(4) . .
H30A C30 H30B 107.7 . .
C31 C30 H30A 108.8 . .
C31 C30 H30B 108.8 . .
C30 C31 H31A 109.2 . .
C30 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C32 C31 C30 112.0(5) . .
C32 C31 H31A 109.2 . .
C32 C31 H31B 109.2 . .
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 . .
C28 C33 H33A 108.7 . .
C28 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C34 C33 C28 114.2(3) . .
C34 C33 H33A 108.7 . .
C34 C33 H33B 108.7 . .
C33 C34 H34A 108.7 . .
C33 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
C35 C34 C33 114.2(4) . .
C35 C34 H34A 108.7 . .
C35 C34 H34B 108.7 . .
C34 C35 H35A 109.0 . .
C34 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C36 C35 C34 112.8(4) . .
C36 C35 H35A 109.0 . .
C36 C35 H35B 109.0 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C10A C9A H9A 120.6 . .
C10A C9A C8A 118.8(17) . .
C8A C9A H9A 120.6 . .
C9A C10A H10A 120.4 . .
C9A C10A C11A 119.2(15) . .
C11A C10A H10A 120.4 . .
C12A C11A C10A 120.6(16) . .
C12A C11A O2A 125.7(19) . .
O2A C11A C10A 113.5(18) . .
C11A C12A H12A 119.6 . .
C11A C12A C13A 120.7(16) . .
C13A C12A H12A 119.7 . .
C12A C13A H13A 120.4 . .
C8A C13A C12A 119.2(18) . .
C8A C13A H13A 120.4 . .
C11A O2A C0AB 115(2) . .
N1 C8A C9A 117(3) . .
C13A C8A N1 122(3) . .
C13A C8A C9A 121.0(15) . .
O2A C0AB H0AD 109.5 . .
O2A C0AB H0AE 109.5 . .
O2A C0AB H0AF 109.5 . .
H0AD C0AB H0AE 109.5 . .
H0AD C0AB H0AF 109.5 . .
H0AE C0AB H0AF 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S001 C21 1.749(4) .
S001 C24 1.713(4) .
O1 C1 1.406(6) .
O1 C2 1.379(5) .
O2 C11 1.360(8) .
O2 C0AA 1.422(17) .
N1 C5 1.424(5) .
N1 C8 1.458(13) .
N1 C15 1.410(5) .
N1 C8A 1.378(15) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.383(7) .
C2 C7 1.376(6) .
C3 H3 0.9500 .
C3 C4 1.402(6) .
C4 H4 0.9500 .
C4 C5 1.385(6) .
C5 C6 1.388(6) .
C6 H6 0.9500 .
C6 C7 1.381(6) .
C7 H7 0.9500 .
C8 C9 1.398(19) .
C8 C13 1.37(3) .
C9 H9 0.9500 .
C9 C10 1.378(10) .
C10 H10 0.9500 .
C10 C11 1.410(11) .
C11 C12 1.383(10) .
C12 H12 0.9500 .
C12 C13 1.377(9) .
C13 H13 0.9500 .
C15 C16 1.389(6) .
C15 C20 1.393(6) .
C16 H16 0.9500 .
C16 C17 1.388(5) .
C17 H17 0.9500 .
C17 C18 1.392(5) .
C18 C19 1.388(6) .
C18 C21 1.464(5) .
C19 H19 0.9500 .
C19 C20 1.381(6) .
C20 H20 0.9500 .
C21 C22 1.368(5) .
C22 H22 0.9500 .
C22 C23 1.425(5) .
C23 C24 1.365(5) .
C23 C28 1.516(5) 2_655
C24 C25 1.456(5) .
C25 C26 1.391(5) .
C25 C27 1.410(5) 2_655
C26 H26 0.9500 .
C26 C27 1.383(5) .
C27 C25 1.410(5) 2_655
C27 C28 1.528(5) .
C28 C23 1.516(5) 2_655
C28 C29 1.540(5) .
C28 C33 1.543(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.515(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.520(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.517(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.523(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.515(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.503(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C9A H9A 0.9500 .
C9A C10A 1.35(2) .
C9A C8A 1.46(4) .
C10A H10A 0.9500 .
C10A C11A 1.42(2) .
C11A C12A 1.34(3) .
C11A O2A 1.37(2) .
C12A H12A 0.9500 .
C12A C13A 1.42(3) .
C13A H13A 0.9500 .
C13A C8A 1.33(4) .
O2A C0AB 1.40(4) .
C0AA H0AA 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
C0AB H0AD 0.9800 .
C0AB H0AE 0.9800 .
C0AB H0AF 0.9800 .
