#------------------------------------------------------------------------------
#$Date: 2022-02-21 23:54:08 +0100 (lun 21 de feb de 2022) $
#$Revision: 273067 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/97/7129736.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_7129736
loop_
_publ_author_name
'Takase, Masayoshi'
'Ueno, Atsushi'
'Oki, Kosuke'
'Matsumoto, Hiroki'
'Mori, Shigeki'
'Okujima, Tetsuo'
'Uno, Hidemitsu'
_publ_section_title
;
 Tropo(thio)ne-embedded homoHPHACs: does the tropylium cation induce
 global antiaromaticity in expanded hexapyrrolohexaazacoronene?
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07152A
_journal_year                    2022
_chemical_formula_moiety         'C55 H60 N6 O0.17 S0.83'
_chemical_formula_sum            'C55 H60 N6 O0.17 S0.83'
_chemical_formula_weight         834.42
_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
_audit_creation_date             2019-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                111.925(4)
_cell_angle_beta                 93.798(4)
_cell_angle_gamma                96.861(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8389(5)
_cell_length_b                   12.9075(5)
_cell_length_c                   15.5565(7)
_cell_measurement_reflns_used    15589
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.3710
_cell_measurement_theta_min      1.6940
_cell_volume                     2173.56(17)
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40881
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.240
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       needle
_exptl_crystal_F_000             893
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12970
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0832P)²+0.0940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8125
_reflns_number_total             12970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc07152a2.cif
_cod_data_source_block           ueno
_cod_database_code               7129736
_shelx_shelxl_version_number     2018/3
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C31
 1.23 with sigma of 0.005
3. Rigid bond restraints
 O1, S1, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(S1) = Uanis(O1)
5. Others
 Sof(O1)=1-FVAR(1)
 Sof(S1)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C34(H34a,H34b), C36(H36a,H36b), C38(H38a,H38b), C40(H40a,
 H40b), C46(H46a,H46b), C48(H48a,H48b), C50(H50a,H50b), C52(H52a,H52b),
 C54(H54a,H54b)
6.b Secondary CH2 refined with riding coordinates and stretchable bonds:
 C42(H42a,H42b), C44(H44a,H44b)
6.c Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C37(H37a,H37b,H37c), C39(H39a,H39b,
 H39c), C41(H41a,H41b,H41c), C43(H43a,H43b,H43c), C45(H45a,H45b,H45c), C47(H47a,
 H47b,H47c), C49(H49a,H49b,H49c), C51(H51a,H51b,H51c), C53(H53a,H53b,H53c),
 C55(H55a,H55b,H55c)
;
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64285(6) -0.05598(6) 0.26895(5) 0.0236(2) Uani 0.829(4) 1 d . U P A 1
O1 O 0.6196(10) -0.0285(4) 0.2621(8) 0.0236(2) Uani 0.171(4) 1 d D U P A 2
C1 C 0.73093(15) 0.32236(14) 0.32305(12) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.81127(15) 0.41169(14) 0.32332(12) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.85638(15) 0.50126(14) 0.40477(12) 0.0163(4) Uani 1 1 d . . . . .
C4 C 0.82009(15) 0.50667(14) 0.48771(12) 0.0162(4) Uani 1 1 d . . . . .
C5 C 0.73518(15) 0.42411(14) 0.48909(12) 0.0158(4) Uani 1 1 d . . . . .
C6 C 0.69079(15) 0.32950(14) 0.40826(12) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.65424(15) 0.12029(14) 0.21530(12) 0.0181(4) Uani 1 1 d . . . . .
C8 C 0.64983(16) 0.06162(15) 0.11911(13) 0.0197(4) Uani 1 1 d . . . . .
C9 C 0.69034(16) 0.13897(15) 0.07949(13) 0.0208(4) Uani 1 1 d . . . . .
C10 C 0.71905(15) 0.24530(15) 0.15107(12) 0.0182(4) Uani 1 1 d . . . . .
C11 C 0.77985(16) 0.35159(15) 0.15482(12) 0.0190(4) Uani 1 1 d . . . . .
C12 C 0.80184(17) 0.40580(16) 0.09444(13) 0.0218(4) Uani 1 1 d . . . . .
C13 C 0.88136(17) 0.50698(15) 0.14449(13) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.90357(16) 0.51612(15) 0.23639(13) 0.0197(4) Uani 1 1 d . . . . .
C15 C 0.96786(16) 0.59834(15) 0.32283(13) 0.0196(4) Uani 1 1 d . . . . .
C16 C 1.05566(16) 0.68967(15) 0.35150(13) 0.0217(4) Uani 1 1 d . . . . .
C17 C 1.07370(16) 0.73580(15) 0.45159(13) 0.0203(4) Uani 1 1 d . . . . .
C18 C 0.99564(16) 0.67457(14) 0.48433(12) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.95572(15) 0.68164(14) 0.57345(13) 0.0179(4) Uani 1 1 d . . . . .
C20 C 0.97455(16) 0.75389(15) 0.66720(13) 0.0194(4) Uani 1 1 d . . . . .
C21 C 0.89477(16) 0.71342(15) 0.71697(13) 0.0201(4) Uani 1 1 d . . . . .
C22 C 0.82391(16) 0.61796(15) 0.65320(12) 0.0190(4) Uani 1 1 d . . . . .
C23 C 0.71969(16) 0.54505(14) 0.65112(12) 0.0184(4) Uani 1 1 d . . . . .
C24 C 0.62972(16) 0.55345(15) 0.70450(12) 0.0191(4) Uani 1 1 d . . . . .
C25 C 0.54233(16) 0.45790(15) 0.65787(13) 0.0197(4) Uani 1 1 d . . . . .
C26 C 0.58021(15) 0.39043(15) 0.57529(12) 0.0178(4) Uani 1 1 d . . . . .
C27 C 0.54190(15) 0.28299(15) 0.49799(12) 0.0176(4) Uani 1 1 d . . . . .
C28 C 0.46169(16) 0.18875(15) 0.48596(13) 0.0199(4) Uani 1 1 d . . . . .
C29 C 0.47864(17) 0.09939(15) 0.40352(13) 0.0216(4) Uani 1 1 d . . . . .
C30 C 0.56749(16) 0.13892(14) 0.36433(13) 0.0190(4) Uani 1 1 d . . . . .
C31 C 0.62201(16) 0.07499(15) 0.28411(13) 0.0207(4) Uani 1 1 d D U . . .
C32 C 0.60664(17) -0.06170(15) 0.06353(14) 0.0247(4) Uani 1 1 d . . . . .
H32A H 0.560909 -0.069760 0.005128 0.030 Uiso 1 1 calc R . . . .
H32B H 0.555304 -0.090975 0.099793 0.030 Uiso 1 1 calc R . . . .
C33 C 0.7025(2) -0.13311(18) 0.03899(16) 0.0354(5) Uani 1 1 d . . . . .
H33A H 0.750332 -0.108486 -0.001042 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.669237 -0.212851 0.005883 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.749647 -0.123838 0.096367 0.053 Uiso 1 1 calc GR . . . .
C34 C 0.71138(18) 0.10590(17) -0.02056(13) 0.0255(4) Uani 1 1 d . . . . .
H34A H 0.678477 0.157077 -0.045955 0.031 Uiso 1 1 calc R . . . .
H34B H 0.671288 0.028105 -0.056950 0.031 Uiso 1 1 calc R . . . .
C35 C 0.83855(19) 0.11076(19) -0.03303(14) 0.0337(5) Uani 1 1 d . . . . .
H35A H 0.847535 0.090528 -0.099226 0.050 Uiso 1 1 calc GR . . . .
H35B H 0.870810 0.057400 -0.010951 0.050 Uiso 1 1 calc GR . . . .
H35C H 0.878879 0.187488 0.003104 0.050 Uiso 1 1 calc GR . . . .
C36 C 0.74694(18) 0.37266(17) -0.00400(13) 0.0283(5) Uani 1 1 d . . . . .
H36A H 0.770289 0.300700 -0.044149 0.034 Uiso 1 1 calc R . . . .
H36B H 0.775197 0.431296 -0.027468 0.034 Uiso 1 1 calc R . . . .
C37 C 0.6156(2) 0.3583(2) -0.01159(15) 0.0382(6) Uani 1 1 d . . . . .
H37A H 0.583876 0.329528 -0.077447 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.591738 0.431508 0.021861 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.587451 0.304613 0.015966 0.057 Uiso 1 1 calc GR . . . .
C38 C 0.92674(19) 0.59170(16) 0.10516(14) 0.0273(4) Uani 1 1 d . . . . .
H38A H 0.914736 0.555713 0.036149 0.033 Uiso 1 1 calc R . . . .
H38B H 1.010262 0.614153 0.124707 0.033 Uiso 1 1 calc R . . . .
C39 C 0.8693(2) 0.69711(18) 0.13684(16) 0.0360(5) Uani 1 1 d . . . . .
H39A H 0.788231 0.676767 0.111122 0.054 Uiso 1 1 calc GR . . . .
H39B H 0.907093 0.752536 0.114609 0.054 Uiso 1 1 calc GR . . . .
H39C H 0.875593 0.729840 0.205164 0.054 Uiso 1 1 calc GR . . . .
C40 C 1.12803(17) 0.73497(16) 0.29363(14) 0.0241(4) Uani 1 1 d . . . . .
H40A H 1.166572 0.812450 0.333025 0.029 Uiso 1 1 calc R . . . .
H40B H 1.077649 0.739784 0.242295 0.029 Uiso 1 1 calc R . . . .
C41 C 1.21856(19) 0.66211(18) 0.25215(15) 0.0317(5) Uani 1 1 d . . . . .
H41A H 1.180987 0.585414 0.212556 0.048 Uiso 1 1 calc GR . . . .
H41B H 1.270530 0.659257 0.302661 0.048 Uiso 1 1 calc GR . . . .
H41C H 1.262285 0.694873 0.214595 0.048 Uiso 1 1 calc GR . . . .
C42 C 1.16548(17) 0.83377(15) 0.50627(14) 0.0244(4) Uani 1 1 d . . . . .
H42A H 1.2303(10) 0.82894(17) 0.4727(5) 0.029 Uiso 1 1 calc GR . . . .
H42B H 1.1886(4) 0.82873(17) 0.5642(8) 0.029 Uiso 1 1 calc GR . . . .
C43 C 1.12742(19) 0.94718(17) 0.52528(16) 0.0332(5) Uani 1 1 d . . . . .
H43A H 1.116305 0.958597 0.466635 0.050 Uiso 1 1 calc GR . . . .
H43B H 1.186132 1.007301 0.568822 0.050 Uiso 1 1 calc GR . . . .
H43C H 1.055133 0.949167 0.552703 0.050 Uiso 1 1 calc GR . . . .
C44 C 1.05716(17) 0.86194(15) 0.71458(14) 0.0249(4) Uani 1 1 d . . . . .
H44A H 1.1122(8) 0.86585(16) 0.6756(5) 0.030 Uiso 1 1 calc GR . . . .
H44B H 1.0943(6) 0.86139(15) 0.7689(8) 0.030 Uiso 1 1 calc GR . . . .
C45 C 0.9980(2) 0.96710(17) 0.73912(17) 0.0374(6) Uani 1 1 d . . . . .
H45A H 0.957556 0.967485 0.682217 0.056 Uiso 1 1 calc GR . . . .
H45B H 1.055611 1.035223 0.767558 0.056 Uiso 1 1 calc GR . . . .
H45C H 0.943021 0.965759 0.783242 0.056 Uiso 1 1 calc GR . . . .
C46 C 0.89409(17) 0.76452(16) 0.82125(13) 0.0229(4) Uani 1 1 d . . . . .
H46A H 0.821303 0.794483 0.834974 0.027 Uiso 1 1 calc R . . . .
H46B H 0.957524 0.828923 0.848467 0.027 Uiso 1 1 calc R . . . .
C47 C 0.90682(19) 0.68102(18) 0.86814(14) 0.0286(5) Uani 1 1 d . . . . .
H47A H 0.846757 0.615006 0.839311 0.043 Uiso 1 1 calc GR . . . .
H47B H 0.899691 0.717560 0.934781 0.043 Uiso 1 1 calc GR . . . .
H47C H 0.982183 0.656862 0.860432 0.043 Uiso 1 1 calc GR . . . .
C48 C 0.61569(17) 0.65301(16) 0.79071(13) 0.0234(4) Uani 1 1 d . . . . .
H48A H 0.685213 0.673495 0.836250 0.028 Uiso 1 1 calc R . . . .
H48B H 0.549709 0.631762 0.819884 0.028 Uiso 1 1 calc R . . . .
C49 C 0.59637(19) 0.75432(17) 0.76771(15) 0.0316(5) Uani 1 1 d . . . . .
H49A H 0.527513 0.734226 0.722701 0.047 Uiso 1 1 calc GR . . . .
H49B H 0.662757 0.777040 0.740737 0.047 Uiso 1 1 calc GR . . . .
H49C H 0.586355 0.817153 0.824847 0.047 Uiso 1 1 calc GR . . . .
C50 C 0.43121(17) 0.44470(17) 0.69669(14) 0.0263(4) Uani 1 1 d . . . . .
H50A H 0.373342 0.391333 0.645709 0.032 Uiso 1 1 calc R . . . .
H50B H 0.403844 0.518712 0.720212 0.032 Uiso 1 1 calc R . . . .
C51 C 0.4403(2) 0.4017(2) 0.77544(15) 0.0391(6) Uani 1 1 d . . . . .
H51A H 0.463017 0.326428 0.751839 0.059 Uiso 1 1 calc GR . . . .
H51B H 0.365923 0.397415 0.799040 0.059 Uiso 1 1 calc GR . . . .
H51C H 0.497943 0.453708 0.826064 0.059 Uiso 1 1 calc GR . . . .
C52 C 0.37090(17) 0.17962(16) 0.54613(14) 0.0235(4) Uani 1 1 d . . . . .
H52A H 0.397310 0.232068 0.611358 0.028 Uiso 1 1 calc R . . . .
H52B H 0.358344 0.101811 0.544839 0.028 Uiso 1 1 calc R . . . .
C53 C 0.25736(17) 0.20754(18) 0.51391(16) 0.0309(5) Uani 1 1 d . . . . .
H53A H 0.225287 0.149318 0.452933 0.046 Uiso 1 1 calc GR . . . .
H53B H 0.270896 0.281294 0.508778 0.046 Uiso 1 1 calc GR . . . .
H53C H 0.203295 0.209842 0.559408 0.046 Uiso 1 1 calc GR . . . .
C54 C 0.40398(18) -0.01451(16) 0.36260(14) 0.0259(4) Uani 1 1 d . . . . .
H54A H 0.351247 -0.021307 0.407680 0.031 Uiso 1 1 calc R . . . .
H54B H 0.452586 -0.074506 0.351325 0.031 Uiso 1 1 calc R . . . .
C55 C 0.33411(19) -0.03116(18) 0.27072(15) 0.0331(5) Uani 1 1 d . . . . .
H55A H 0.386238 -0.026424 0.225483 0.050 Uiso 1 1 calc GR . . . .
H55B H 0.285527 0.027857 0.281867 0.050 Uiso 1 1 calc GR . . . .
H55C H 0.285865 -0.105553 0.246010 0.050 Uiso 1 1 calc GR . . . .
N1 N 0.69389(13) 0.23429(12) 0.23455(10) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.84022(13) 0.42000(12) 0.24104(10) 0.0180(3) Uani 1 1 d . . . . .
N3 N 0.93437(13) 0.58917(12) 0.40396(10) 0.0178(3) Uani 1 1 d . . . . .
N4 N 0.86465(13) 0.59849(12) 0.56789(10) 0.0169(3) Uani 1 1 d . . . . .
N5 N 0.68799(13) 0.44436(12) 0.57220(10) 0.0182(3) Uani 1 1 d . . . . .
N6 N 0.60317(13) 0.25359(12) 0.41997(10) 0.0169(3) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.31(15) . . ?
C2 C1 N1 115.69(16) . . ?
C6 C1 N1 125.94(16) . . ?
C3 C2 C1 121.66(16) . . ?
C3 C2 N2 116.48(16) . . ?
N2 C2 C1 121.54(15) . . ?
C2 C3 N3 121.09(16) . . ?
C4 C3 C2 120.02(17) . . ?
C4 C3 N3 118.83(15) . . ?
C3 C4 C5 119.78(16) . . ?
C3 C4 N4 118.87(16) . . ?
N4 C4 C5 121.25(16) . . ?
C4 C5 C6 121.65(16) . . ?
C4 C5 N5 116.95(15) . . ?
N5 C5 C6 121.12(16) . . ?
C5 C6 C1 118.34(16) . . ?
C5 C6 N6 115.30(16) . . ?
N6 C6 C1 126.21(15) . . ?
C8 C7 C31 127.61(16) . . ?
C8 C7 N1 107.28(16) . . ?
N1 C7 C31 125.09(15) . . ?
C7 C8 C9 108.33(16) . . ?
C7 C8 C32 127.64(17) . . ?
C9 C8 C32 124.00(17) . . ?
C8 C9 C34 124.20(16) . . ?
C10 C9 C8 108.01(16) . . ?
C10 C9 C34 127.36(18) . . ?
C9 C10 C11 132.54(17) . . ?
C9 C10 N1 107.58(16) . . ?
N1 C10 C11 119.26(15) . . ?
C12 C11 C10 138.29(17) . . ?
C12 C11 N2 107.01(15) . . ?
N2 C11 C10 114.60(16) . . ?
C11 C12 C13 107.86(16) . . ?
C11 C12 C36 127.67(17) . . ?
C13 C12 C36 124.30(17) . . ?
C12 C13 C38 125.23(17) . . ?
C14 C13 C12 108.30(16) . . ?
C14 C13 C38 126.37(17) . . ?
C13 C14 C15 136.92(17) . . ?
C13 C14 N2 106.01(16) . . ?
N2 C14 C15 117.00(16) . . ?
C16 C15 C14 138.83(17) . . ?
C16 C15 N3 105.94(15) . . ?
N3 C15 C14 115.21(16) . . ?
C15 C16 C17 108.06(16) . . ?
C15 C16 C40 129.29(17) . . ?
C17 C16 C40 122.58(16) . . ?
C16 C17 C42 122.36(17) . . ?
C18 C17 C16 108.91(16) . . ?
C18 C17 C42 128.73(17) . . ?
C17 C18 C19 138.60(16) . . ?
C17 C18 N3 104.99(16) . . ?
N3 C18 C19 116.08(15) . . ?
C20 C19 C18 139.08(16) . . ?
C20 C19 N4 104.81(15) . . ?
N4 C19 C18 115.86(15) . . ?
C19 C20 C21 108.91(15) . . ?
C19 C20 C44 129.36(17) . . ?
C21 C20 C44 121.63(16) . . ?
C20 C21 C46 124.49(16) . . ?
C22 C21 C20 108.16(16) . . ?
C22 C21 C46 127.29(17) . . ?
C21 C22 C23 138.20(17) . . ?
N4 C22 C21 105.70(16) . . ?
N4 C22 C23 115.80(15) . . ?
C24 C23 C22 135.88(16) . . ?
C24 C23 N5 105.99(15) . . ?
N5 C23 C22 117.64(16) . . ?
C23 C24 C25 108.87(15) . . ?
C23 C24 C48 126.73(16) . . ?
C25 C24 C48 123.90(17) . . ?
C24 C25 C50 121.71(16) . . ?
C26 C25 C24 107.70(16) . . ?
C26 C25 C50 130.54(17) . . ?
C25 C26 C27 138.55(17) . . ?
N5 C26 C25 106.51(15) . . ?
N5 C26 C27 114.88(15) . . ?
C28 C27 C26 133.55(17) . . ?
C28 C27 N6 107.26(15) . . ?
N6 C27 C26 118.61(16) . . ?
C27 C28 C29 107.99(16) . . ?
C27 C28 C52 127.95(16) . . ?
C29 C28 C52 124.05(16) . . ?
C28 C29 C54 124.43(17) . . ?
C30 C29 C28 108.30(16) . . ?
C30 C29 C54 127.03(17) . . ?
C29 C30 C31 128.06(16) . . ?
C29 C30 N6 107.62(16) . . ?
N6 C30 C31 124.20(16) . . ?
O1 C31 C7 116.9(5) . . ?
O1 C31 C30 119.6(5) . . ?
C7 C31 S1 119.27(14) . . ?
C7 C31 C30 121.80(16) . . ?
C30 C31 S1 118.88(14) . . ?
C8 C32 C33 113.19(17) . . ?
C9 C34 C35 112.84(17) . . ?
C12 C36 C37 112.65(17) . . ?
C13 C38 C39 112.77(17) . . ?
C16 C40 C41 112.97(16) . . ?
C17 C42 C43 113.13(17) . . ?
C20 C44 C45 112.57(17) . . ?
C21 C46 C47 113.47(15) . . ?
C24 C48 C49 111.37(16) . . ?
C25 C50 C51 113.50(18) . . ?
C28 C52 C53 112.07(16) . . ?
C29 C54 C55 111.24(16) . . ?
C7 N1 C1 127.69(15) . . ?
C7 N1 C10 108.72(14) . . ?
C10 N1 C1 121.95(15) . . ?
C2 N2 C11 122.17(15) . . ?
C2 N2 C14 123.97(15) . . ?
C11 N2 C14 110.76(15) . . ?
C3 N3 C15 123.66(15) . . ?
C3 N3 C18 124.13(15) . . ?
C15 N3 C18 112.03(15) . . ?
C4 N4 C19 124.66(15) . . ?
C4 N4 C22 123.01(15) . . ?
C22 N4 C19 112.32(14) . . ?
C5 N5 C23 122.88(15) . . ?
C5 N5 C26 122.15(15) . . ?
C26 N5 C23 110.92(15) . . ?
C27 N6 C6 122.79(14) . . ?
C30 N6 C6 128.45(15) . . ?
C30 N6 C27 108.59(14) . . ?
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
S1 C31 1.668(2) . ?
O1 C31 1.246(5) . ?
C1 C2 1.403(2) . ?
C1 C6 1.412(2) . ?
C1 N1 1.418(2) . ?
C2 C3 1.377(2) . ?
C2 N2 1.385(2) . ?
C3 C4 1.366(2) . ?
C3 N3 1.379(2) . ?
C4 C5 1.382(2) . ?
C4 N4 1.378(2) . ?
C5 C6 1.400(2) . ?
C5 N5 1.389(2) . ?
C6 N6 1.409(2) . ?
C7 C8 1.396(2) . ?
C7 C31 1.450(3) . ?
C7 N1 1.401(2) . ?
C8 C9 1.411(3) . ?
C8 C32 1.504(2) . ?
C9 C10 1.392(2) . ?
C9 C34 1.499(3) . ?
C10 C11 1.450(3) . ?
C10 N1 1.405(2) . ?
C11 C12 1.385(3) . ?
C11 N2 1.388(2) . ?
C12 C13 1.431(3) . ?
C12 C36 1.504(3) . ?
C13 C14 1.394(3) . ?
C13 C38 1.504(3) . ?
C14 C15 1.456(3) . ?
C14 N2 1.400(2) . ?
C15 C16 1.386(3) . ?
C15 N3 1.390(2) . ?
C16 C17 1.434(3) . ?
C16 C40 1.504(3) . ?
C17 C18 1.388(3) . ?
C17 C42 1.500(3) . ?
C18 C19 1.469(3) . ?
C18 N3 1.401(2) . ?
C19 C20 1.392(2) . ?
C19 N4 1.401(2) . ?
C20 C21 1.430(3) . ?
C20 C44 1.502(3) . ?
C21 C22 1.391(2) . ?
C21 C46 1.507(3) . ?
C22 C23 1.450(3) . ?
C22 N4 1.386(2) . ?
C23 C24 1.383(3) . ?
C23 N5 1.403(2) . ?
C24 C25 1.430(3) . ?
C24 C48 1.507(2) . ?
C25 C26 1.394(2) . ?
C25 C50 1.501(3) . ?
C26 C27 1.452(2) . ?
C26 N5 1.391(2) . ?
C27 C28 1.395(2) . ?
C27 N6 1.408(2) . ?
C28 C29 1.414(3) . ?
C28 C52 1.494(3) . ?
C29 C30 1.388(3) . ?
C29 C54 1.505(2) . ?
C30 C31 1.456(3) . ?
C30 N6 1.401(2) . ?
C32 C33 1.526(3) . ?
C34 C35 1.527(3) . ?
C36 C37 1.535(3) . ?
C38 C39 1.524(3) . ?
C40 C41 1.526(3) . ?
C42 C43 1.512(3) . ?
C44 C45 1.534(3) . ?
C46 C47 1.526(3) . ?
C48 C49 1.517(3) . ?
C50 C51 1.525(3) . ?
C52 C53 1.533(3) . ?
C54 C55 1.531(3) . ?
