#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:41:06 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063361.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_7063361
loop_
_publ_author_name
'Zeng, Fei'
'Tang, Lin-Li'
'Bao, Wen-Hu'
_publ_section_title
;
 Macrocycle-based charge transfer co-crystals with specific selective
 vapochromism to benzene
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14480
_journal_page_last               14485
_journal_paper_doi               10.1039/D4NJ02859G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C66 H60 O12, 3(C5 H N2), 2(C2 H3 N)'
_chemical_formula_sum            'C85 H69 N8 O12'
_chemical_formula_weight         1394.48
_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
_audit_creation_date             2024-05-09
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.171(8)
_cell_angle_beta                 94.196(8)
_cell_angle_gamma                114.981(7)
_cell_formula_units_Z            2
_cell_length_a                   12.982(7)
_cell_length_b                   13.032(7)
_cell_length_c                   23.658(13)
_cell_measurement_reflns_used    4571
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.37
_cell_volume                     3612(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40489
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         0.864
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.7531.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       prism
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         15989
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.0808
_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)+(0.1548P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6493
_reflns_number_total             15989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02859g2.cif
_cod_data_source_block           11_a
_cod_depositor_comments
'Adding full bibliography for 7063359--7063362.cif.'
_cod_original_cell_volume        3612(4)
_cod_database_code               7063361
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.962
_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(C67) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N8) \\sim
Ueq, Uanis(C79) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C65(H65A,H65B)
3.b Aromatic/amide H refined with riding coordinates:
 C57(H57), C47(H47), C14(H14), C24(H24), C11(H11), C10(H10), C38(H38), C5(H5),
 C35(H35), C2(H2), C29(H29), C83(H83), C44(H44), C43(H43), C22(H22), C55(H55),
 C21(H21), C60(H60), C66(H66), C26(H26), C73(H73), C54(H54), C68(H68)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C41(H41A,H41B,H41C), C64(H64A,H64B,H64C), C40(H40A,H40B,
 H40C), C19(H19A,H19B,H19C), C53(H53A,H53B,H53C), C31(H31A,H31B,H31C), C20(H20A,
 H20B,H20C), C52(H52A,H52B,H52C), C32(H32A,H32B,H32C), C7(H7A,H7B,H7C),
 C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C63(H63A,H63B,H63C)
;
_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
O3 O 0.6870(2) 0.7547(2) 1.13930(9) 0.0616(7) Uani 1 1 d . . . . .
O2 O 0.5259(2) 0.6864(2) 0.83212(9) 0.0687(7) Uani 1 1 d . . . . .
O11 O 0.3484(2) 0.7696(3) 0.54902(11) 0.0763(8) Uani 1 1 d . . . . .
O4 O 0.8619(2) 0.6840(2) 1.14421(10) 0.0711(7) Uani 1 1 d . . . . .
O9 O 0.7832(2) 0.6858(2) 0.32216(9) 0.0717(7) Uani 1 1 d . . . . .
O8 O 0.8520(2) 0.4310(2) 0.56412(10) 0.0731(7) Uani 1 1 d . . . . .
O10 O 0.6365(2) 0.7929(2) 0.31931(10) 0.0740(8) Uani 1 1 d . . . . .
O7 O 1.1292(2) 0.8052(2) 0.70429(11) 0.0757(8) Uani 1 1 d . . . . .
O5 O 1.1669(2) 0.8009(3) 0.91696(12) 0.0813(8) Uani 1 1 d . . . . .
O6 O 0.9245(3) 0.4390(2) 0.76425(11) 0.0849(9) Uani 1 1 d . . . . .
O12 O 0.6774(3) 1.0668(3) 0.70744(12) 0.0898(9) Uani 1 1 d . . . . .
C9 C 0.6087(3) 0.8217(3) 0.93531(12) 0.0433(7) Uani 1 1 d . . . . .
C3 C 0.5674(3) 0.8583(3) 0.88254(13) 0.0472(8) Uani 1 1 d . . . . .
C13 C 0.7325(3) 0.7499(2) 0.98703(12) 0.0406(7) Uani 1 1 d . . . . .
C18 C 0.8196(3) 0.7063(3) 0.98928(12) 0.0441(7) Uani 1 1 d . . . . .
C4 C 0.5281(3) 0.7930(3) 0.83216(13) 0.0477(8) Uani 1 1 d . . . . .
C57 C 0.6530(3) 0.8124(3) 0.52344(13) 0.0472(8) Uani 1 1 d . . . . .
H57 H 0.685138 0.804098 0.558502 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7647(3) 0.7254(3) 0.47560(13) 0.0471(8) Uani 1 1 d . . . . .
C12 C 0.6931(3) 0.7690(3) 1.03843(12) 0.0441(7) Uani 1 1 d . . . . .
C47 C 0.8128(3) 0.7043(3) 0.52690(13) 0.0474(8) Uani 1 1 d . . . . .
H47 H 0.799116 0.731419 0.560887 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8630(3) 0.6864(3) 1.04232(13) 0.0465(8) Uani 1 1 d . . . . .
C14 C 0.6887(3) 0.7775(3) 0.93655(13) 0.0445(7) Uani 1 1 d . . . . .
H14 H 0.714507 0.765431 0.902490 0.053 Uiso 1 1 calc R U . . .
C51 C 0.6875(3) 0.7795(3) 0.47396(13) 0.0448(8) Uani 1 1 d . . . . .
C15 C 0.7357(3) 0.7432(3) 1.09125(13) 0.0472(8) Uani 1 1 d . . . . .
C56 C 0.5732(3) 0.8564(3) 0.52194(13) 0.0467(8) Uani 1 1 d . . . . .
C36 C 0.9248(3) 0.5236(3) 0.59852(14) 0.0538(9) Uani 1 1 d . . . . .
C16 C 0.8177(3) 0.7041(3) 1.09321(13) 0.0501(8) Uani 1 1 d . . . . .
C24 C 0.8647(3) 0.6853(3) 0.94050(13) 0.0488(8) Uani 1 1 d . . . . .
H24 H 0.834315 0.693889 0.905047 0.059 Uiso 1 1 calc R U . . .
C37 C 0.9336(3) 0.6290(3) 0.58252(13) 0.0501(8) Uani 1 1 d . . . . .
C50 C 0.6415(3) 0.7962(3) 0.42075(13) 0.0505(8) Uani 1 1 d . . . . .
C45 C 0.7900(3) 0.6883(3) 0.42446(13) 0.0512(8) Uani 1 1 d . . . . .
C42 C 0.8793(3) 0.6449(3) 0.52873(13) 0.0511(8) Uani 1 1 d . . . . .
C11 C 0.6120(3) 0.8136(3) 1.03716(13) 0.0496(8) Uani 1 1 d . . . . .
H11 H 0.585256 0.825769 1.070906 0.059 Uiso 1 1 calc R U . . .
C23 C 0.9531(3) 0.6521(3) 0.94354(14) 0.0521(8) Uani 1 1 d . . . . .
O1 O 0.5277(4) 1.1099(3) 0.83881(12) 0.1219(15) Uani 1 1 d . . . . .
C81 C 0.5432(3) 0.4906(3) 0.94947(15) 0.0544(9) Uani 1 1 d . . . . .
C10 C 0.5716(3) 0.8395(3) 0.98720(13) 0.0507(8) Uani 1 1 d . . . . .
H10 H 0.518165 0.869538 0.987597 0.061 Uiso 1 1 calc R U . . .
C38 C 0.9996(3) 0.7236(3) 0.61900(14) 0.0531(8) Uani 1 1 d . . . . .
H38 H 1.003012 0.794190 0.610316 0.064 Uiso 1 1 calc R U . . .
C58 C 0.5406(3) 0.8885(3) 0.57561(13) 0.0518(8) Uani 1 1 d . . . . .
C82 C 0.5798(3) 0.4555(3) 0.99961(16) 0.0553(9) Uani 1 1 d . . . . .
C5 C 0.4915(3) 0.8338(3) 0.78463(14) 0.0558(9) Uani 1 1 d . . . . .
H5 H 0.465629 0.788600 0.751074 0.067 Uiso 1 1 calc R U . . .
C49 C 0.6752(3) 0.7640(3) 0.36938(13) 0.0549(9) Uani 1 1 d . . . . .
C39 C 1.0600(3) 0.7143(3) 0.66779(14) 0.0556(9) Uani 1 1 d . . . . .
C6 C 0.4929(3) 0.9411(3) 0.78643(14) 0.0579(9) Uani 1 1 d . . . . .
C35 C 0.9878(3) 0.5162(3) 0.64677(14) 0.0576(9) Uani 1 1 d . . . . .
H35 H 0.983354 0.445466 0.656042 0.069 Uiso 1 1 calc R U . . .
C2 C 0.5673(3) 0.9651(3) 0.88428(14) 0.0606(10) Uani 1 1 d . . . . .
H2 H 0.592757 1.010538 0.917781 0.073 Uiso 1 1 calc R U . . .
C34 C 1.0563(3) 0.6089(3) 0.68120(14) 0.0578(9) Uani 1 1 d . . . . .
C59 C 0.4273(3) 0.8455(3) 0.58836(14) 0.0546(9) Uani 1 1 d . . . . .
C29 C 1.1479(3) 0.6993(3) 0.82675(15) 0.0623(10) Uani 1 1 d . . . . .
H29 H 1.218719 0.752503 0.817963 0.075 Uiso 1 1 calc R U . . .
C83 C 0.5370(3) 0.4652(3) 1.04961(16) 0.0573(9) Uani 1 1 d . . . . .
H83 H 0.561675 0.442323 1.082892 0.069 Uiso 1 1 calc R U . . .
C44 C 0.8566(3) 0.6270(3) 0.42656(15) 0.0618(10) Uani 1 1 d . . . . .
H44 H 0.872221 0.600941 0.392816 0.074 Uiso 1 1 calc R U . . .
C25 C 1.0005(3) 0.6351(3) 0.89053(14) 0.0539(9) Uani 1 1 d . . . . .
C43 C 0.8989(3) 0.6048(3) 0.47689(14) 0.0594(9) Uani 1 1 d . . . . .
H43 H 0.941330 0.562388 0.476934 0.071 Uiso 1 1 calc R U . . .
C22 C 0.9973(3) 0.6379(3) 0.99672(15) 0.0604(10) Uani 1 1 d . . . . .
H22 H 1.058650 0.618538 0.999364 0.073 Uiso 1 1 calc R U . . .
C74 C 0.5238(3) 0.4645(3) 0.44934(16) 0.0658(10) Uani 1 1 d . . . . .
C55 C 0.5267(3) 0.8695(3) 0.46845(14) 0.0576(9) Uani 1 1 d . . . . .
H55 H 0.471496 0.897483 0.466561 0.069 Uiso 1 1 calc R U . . .
N5 N 0.6259(4) 0.4746(3) 0.85575(17) 0.0894(11) Uani 1 1 d . . . . .
C21 C 0.9521(3) 0.6521(3) 1.04512(15) 0.0596(9) Uani 1 1 d . . . . .
H21 H 0.980536 0.638867 1.080083 0.072 Uiso 1 1 calc R U . . .
C28 C 1.0846(3) 0.6092(3) 0.78860(14) 0.0580(9) Uani 1 1 d . . . . .
C60 C 0.4009(4) 0.8776(3) 0.63959(15) 0.0628(10) Uani 1 1 d . . . . .
H60 H 0.325002 0.848302 0.647668 0.075 Uiso 1 1 calc R U . . .
C48 C 0.7481(3) 0.7144(3) 0.37156(13) 0.0578(9) Uani 1 1 d . . . . .
C66 C 0.6235(3) 0.9610(3) 0.61604(14) 0.0593(9) Uani 1 1 d . . . . .
H66 H 0.699663 0.988908 0.608635 0.071 Uiso 1 1 calc R U . . .
C26 C 0.9387(3) 0.5444(3) 0.85264(15) 0.0610(9) Uani 1 1 d . . . . .
H26 H 0.867157 0.491856 0.860911 0.073 Uiso 1 1 calc R U . . .
C72 C 0.5543(3) 0.4870(3) 0.55000(16) 0.0661(10) Uani 1 1 d . . . . .
C84 C 0.5883(3) 0.4815(3) 0.89700(19) 0.0661(10) Uani 1 1 d . . . . .
C73 C 0.5770(3) 0.4514(3) 0.49941(17) 0.0678(10) Uani 1 1 d . . . . .
H73 H 0.628094 0.418536 0.498913 0.081 Uiso 1 1 calc R U . . .
C30 C 1.1079(3) 0.7121(3) 0.87797(15) 0.0585(9) Uani 1 1 d . . . . .
C1 C 0.5297(4) 1.0048(3) 0.83679(15) 0.0675(11) Uani 1 1 d . . . . .
C54 C 0.5602(3) 0.8422(3) 0.41950(14) 0.0584(9) Uani 1 1 d . . . . .
H54 H 0.529505 0.853971 0.384799 0.070 Uiso 1 1 calc R U . . .
C61 C 0.4843(4) 0.9519(3) 0.67891(14) 0.0621(10) Uani 1 1 d . . . . .
N6 N 0.7273(3) 0.3719(3) 0.99737(19) 0.1002(13) Uani 1 1 d . . . . .
C62 C 0.5970(4) 0.9930(3) 0.66683(15) 0.0637(10) Uani 1 1 d . . . . .
C85 C 0.6623(3) 0.4089(3) 0.99836(17) 0.0672(10) Uani 1 1 d . . . . .
C33 C 1.1281(3) 0.5982(4) 0.73228(14) 0.0654(10) Uani 1 1 d . . . . .
H33A H 1.130803 0.525117 0.728939 0.078 Uiso 1 1 calc R U . . .
H33B H 1.205448 0.656288 0.731865 0.078 Uiso 1 1 calc R U . . .
C65 C 0.4538(4) 0.9862(4) 0.73453(14) 0.0759(12) Uani 1 1 d . . . . .
H65A H 0.371609 0.959482 0.732857 0.091 Uiso 1 1 calc R U . . .
H65B H 0.487394 1.068306 0.738900 0.091 Uiso 1 1 calc R U . . .
C27 C 0.9806(3) 0.5298(3) 0.80266(15) 0.0617(10) Uani 1 1 d . . . . .
C76 C 0.6108(4) 0.4734(4) 0.60180(19) 0.0777(12) Uani 1 1 d . . . . .
N3 N 0.6561(4) 0.4634(4) 0.64299(18) 0.1027(13) Uani 1 1 d . . . . .
N4 N 0.5724(4) 0.4016(4) 0.35539(18) 0.1087(14) Uani 1 1 d . . . . .
C75 C 0.5509(4) 0.4289(4) 0.39664(19) 0.0776(12) Uani 1 1 d . . . . .
C8 C 0.4925(5) 0.6210(4) 0.77920(16) 0.0887(14) Uani 1 1 d . . . . .
H8A H 0.543101 0.661603 0.751572 0.133 Uiso 1 1 calc R U . . .
H8B H 0.415890 0.607928 0.766356 0.133 Uiso 1 1 calc R U . . .
H8C H 0.496187 0.549677 0.784169 0.133 Uiso 1 1 calc R U . . .
C41 C 0.8113(4) 0.3234(3) 0.58838(19) 0.0900(14) Uani 1 1 d . . . . .
H41A H 0.749873 0.268678 0.563605 0.135 Uiso 1 1 calc R U . . .
H41B H 0.784425 0.328855 0.624557 0.135 Uiso 1 1 calc R U . . .
H41C H 0.872139 0.300008 0.593315 0.135 Uiso 1 1 calc R U . . .
C64 C 0.2376(4) 0.7070(5) 0.5654(2) 0.1029(17) Uani 1 1 d . . . . .
H64A H 0.190904 0.655942 0.534419 0.154 Uiso 1 1 calc R U . . .
H64B H 0.205075 0.757982 0.575419 0.154 Uiso 1 1 calc R U . . .
H64C H 0.241449 0.664443 0.597486 0.154 Uiso 1 1 calc R U . . .
C67 C 1.0039(5) 0.9704(4) 0.9436(2) 0.0905(14) Uani 1 1 d . U . . .
C40 C 1.1256(5) 0.9109(4) 0.6960(2) 0.0996(16) Uani 1 1 d . . . . .
H40A H 1.154431 0.938071 0.660404 0.149 Uiso 1 1 calc R U . . .
H40B H 1.171629 0.964417 0.726259 0.149 Uiso 1 1 calc R U . . .
H40C H 1.048195 0.901782 0.695721 0.149 Uiso 1 1 calc R U . . .
C69 C 1.0573(5) 0.9667(4) 1.0420(2) 0.0960(15) Uani 1 1 d . U . . .
C68 C 1.0595(4) 0.9397(4) 0.9868(3) 0.0966(15) Uani 1 1 d . . . . .
H68 H 1.100319 0.898631 0.977712 0.116 Uiso 1 1 calc R U . . .
C19 C 0.7506(4) 0.8572(4) 1.17250(19) 0.1028(17) Uani 1 1 d . . . . .
H19A H 0.760462 0.920502 1.149924 0.154 Uiso 1 1 calc R U . . .
H19B H 0.824018 0.860798 1.185387 0.154 Uiso 1 1 calc R U . . .
H19C H 0.710512 0.859556 1.204653 0.154 Uiso 1 1 calc R U . . .
C53 C 0.5633(4) 0.7002(4) 0.28089(18) 0.1004(16) Uani 1 1 d . . . . .
H53A H 0.546448 0.728914 0.246079 0.151 Uiso 1 1 calc R U . . .
H53B H 0.493670 0.657134 0.297600 0.151 Uiso 1 1 calc R U . . .
H53C H 0.600726 0.652350 0.273202 0.151 Uiso 1 1 calc R U . . .
C31 C 1.2842(4) 0.8640(4) 0.9133(2) 0.1044(16) Uani 1 1 d . . . . .
H31A H 1.295613 0.909981 0.881068 0.157 Uiso 1 1 calc R U . . .
H31B H 1.319855 0.813445 0.909039 0.157 Uiso 1 1 calc R U . . .
H31C H 1.317283 0.911923 0.947228 0.157 Uiso 1 1 calc R U . . .
N7 N 0.7530(5) 0.7712(5) 0.6684(2) 0.142(2) Uani 1 1 d . . . . .
C78 C 0.7802(5) 0.7293(5) 0.7034(2) 0.1017(16) Uani 1 1 d . . . . .
C20 C 0.7949(5) 0.5798(4) 1.1663(2) 0.1121(19) Uani 1 1 d . . . . .
H20A H 0.782399 0.519171 1.139040 0.168 Uiso 1 1 calc R U . . .
H20B H 0.722884 0.578232 1.174351 0.168 Uiso 1 1 calc R U . . .
H20C H 0.833717 0.570672 1.200628 0.168 Uiso 1 1 calc R U . . .
C52 C 0.8857(4) 0.7726(5) 0.30641(19) 0.1022(16) Uani 1 1 d . . . . .
H52A H 0.908072 0.747096 0.273053 0.153 Uiso 1 1 calc R U . . .
H52B H 0.944693 0.790459 0.336865 0.153 Uiso 1 1 calc R U . . .
H52C H 0.873802 0.838974 0.298637 0.153 Uiso 1 1 calc R U . . .
C80 C 0.9269(7) 1.0391(6) 0.5489(4) 0.137(3) Uani 1 1 d . . . . .
C70 C 1.1128(6) 0.9278(5) 1.0862(3) 0.125(2) Uani 1 1 d . . . . .
C32 C 0.8156(5) 0.3580(5) 0.7751(2) 0.125(2) Uani 1 1 d . . . . .
H32A H 0.787846 0.298338 0.745669 0.188 Uiso 1 1 calc R U . . .
H32B H 0.764184 0.393487 0.775797 0.188 Uiso 1 1 calc R U . . .
H32C H 0.820357 0.326836 0.811056 0.188 Uiso 1 1 calc R U . . .
N2 N 1.1540(6) 0.8971(6) 1.1235(3) 0.170(3) Uani 1 1 d . U . . .
C7 C 0.6149(5) 1.1963(4) 0.8702(3) 0.146(3) Uani 1 1 d . U . . .
H7A H 0.617735 1.267605 0.858685 0.218 Uiso 1 1 calc R U . . .
H7B H 0.685789 1.192966 0.864152 0.218 Uiso 1 1 calc R U . . .
H7C H 0.602470 1.188996 0.909669 0.218 Uiso 1 1 calc R U . . .
C71 C 1.0003(6) 0.9384(5) 0.8860(3) 0.129(2) Uani 1 1 d . . . . .
C77 C 0.8169(5) 0.6731(6) 0.7466(2) 0.131(2) Uani 1 1 d . . . . .
H77A H 0.841357 0.620983 0.729176 0.196 Uiso 1 1 calc R U . . .
H77B H 0.754778 0.632402 0.768876 0.196 Uiso 1 1 calc R U . . .
H77C H 0.879261 0.728352 0.770723 0.196 Uiso 1 1 calc R U . . .
N1 N 0.9948(6) 0.9120(5) 0.8390(3) 0.169(3) Uani 1 1 d . U . . .
N8 N 0.9663(8) 1.0043(7) 0.5834(3) 0.190(3) Uani 1 1 d . U . . .
C79 C 0.8768(7) 1.0820(5) 0.5038(3) 0.151(3) Uani 1 1 d . U . . .
H79A H 0.876400 1.045213 0.468153 0.226 Uiso 1 1 calc R U . . .
H79B H 0.920975 1.162283 0.502500 0.226 Uiso 1 1 calc R U . . .
H79C H 0.800014 1.066893 0.510901 0.226 Uiso 1 1 calc R U . . .
C63 C 0.7817(6) 1.0636(6) 0.7144(3) 0.151(3) Uani 1 1 d . U . . .
H63A H 0.832280 1.115385 0.689841 0.226 Uiso 1 1 calc R U . . .
H63B H 0.772993 0.988156 0.705031 0.226 Uiso 1 1 calc R U . . .
H63C H 0.812831 1.084953 0.753126 0.226 Uiso 1 1 calc R U . . .
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'
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
C15 O3 C19 114.5(3) . . ?
C4 O2 C8 117.0(3) . . ?
C59 O11 C64 117.5(3) . . ?
C16 O4 C20 114.9(3) . . ?
C48 O9 C52 112.9(3) . . ?
C36 O8 C41 117.1(3) . . ?
C49 O10 C53 115.8(3) . . ?
C39 O7 C40 118.1(3) . . ?
C30 O5 C31 118.5(3) . . ?
C27 O6 C32 118.4(3) . . ?
C63 O12 C62 118.1(4) . . ?
C14 C9 C3 123.2(3) . . ?
C14 C9 C10 117.5(3) . . ?
C10 C9 C3 119.1(3) . . ?
C4 C3 C9 124.4(3) . . ?
C4 C3 C2 117.8(3) . . ?
C2 C3 C9 117.8(3) . . ?
C12 C13 C18 118.4(3) . . ?
C14 C13 C18 123.5(3) . . ?
C14 C13 C12 118.1(3) . . ?
C17 C18 C13 119.6(3) . . ?
C24 C18 C13 122.7(3) . . ?
C24 C18 C17 117.7(3) . . ?
O2 C4 C3 116.6(3) . . ?
O2 C4 C5 122.6(3) . . ?
C3 C4 C5 120.8(3) . . ?
C51 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C56 C57 C51 122.4(3) . . ?
C47 C46 C51 122.5(3) . . ?
C45 C46 C47 118.2(3) . . ?
C45 C46 C51 119.3(3) . . ?
C13 C12 C15 120.4(3) . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 C15 120.5(3) . . ?
C46 C47 H47 118.7 . . ?
C42 C47 C46 122.6(3) . . ?
C42 C47 H47 118.7 . . ?
C18 C17 C16 119.8(3) . . ?
C21 C17 C18 119.9(3) . . ?
C21 C17 C16 120.3(3) . . ?
C9 C14 C13 122.8(3) . . ?
C9 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C57 C51 C46 122.3(3) . . ?
C57 C51 C50 118.5(3) . . ?
C50 C51 C46 119.1(3) . . ?
O3 C15 C12 117.5(3) . . ?
C16 C15 O3 121.5(3) . . ?
C16 C15 C12 121.0(3) . . ?
C57 C56 C58 119.5(3) . . ?
C57 C56 C55 117.9(3) . . ?
C55 C56 C58 122.7(3) . . ?
O8 C36 C37 116.5(3) . . ?
O8 C36 C35 123.6(3) . . ?
C35 C36 C37 119.9(3) . . ?
O4 C16 C17 118.3(3) . . ?
C15 C16 O4 120.8(3) . . ?
C15 C16 C17 120.8(3) . . ?
C18 C24 H24 119.0 . . ?
C23 C24 C18 122.1(3) . . ?
C23 C24 H24 119.0 . . ?
C36 C37 C42 122.9(3) . . ?
C36 C37 C38 117.9(3) . . ?
C38 C37 C42 119.1(3) . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 C54 118.8(3) . . ?
C54 C50 C49 121.3(3) . . ?
C46 C45 C48 119.5(3) . . ?
C44 C45 C46 118.9(3) . . ?
C44 C45 C48 121.6(3) . . ?
C47 C42 C37 121.7(3) . . ?
C47 C42 C43 117.8(3) . . ?
C43 C42 C37 120.4(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C24 C23 C25 119.7(3) . . ?
C24 C23 C22 118.7(3) . . ?
C22 C23 C25 121.6(3) . . ?
C7 O1 C1 117.8(4) . . ?
C82 C81 C84 120.5(3) . . ?
C83 C81 C82 120.0(3) 2_667 . ?
C83 C81 C84 119.5(3) 2_667 . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.4 . . ?
C59 C58 C56 122.0(3) . . ?
C66 C58 C56 120.3(3) . . ?
C66 C58 C59 117.7(3) . . ?
C81 C82 C85 119.8(4) . . ?
C83 C82 C81 120.2(3) . . ?
C83 C82 C85 120.0(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
O10 C49 C50 117.1(3) . . ?
C48 C49 O10 122.5(3) . . ?
C48 C49 C50 120.3(3) . . ?
O7 C39 C38 123.7(3) . . ?
O7 C39 C34 116.3(3) . . ?
C38 C39 C34 120.0(3) . . ?
C5 C6 C65 121.2(3) . . ?
C1 C6 C5 118.0(3) . . ?
C1 C6 C65 120.8(3) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 C36 122.3(3) . . ?
C34 C35 H35 118.9 . . ?
C3 C2 H2 119.5 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C39 C34 C33 120.8(4) . . ?
C35 C34 C39 118.4(3) . . ?
C35 C34 C33 120.8(4) . . ?
O11 C59 C58 116.3(3) . . ?
O11 C59 C60 123.8(3) . . ?
C60 C59 C58 119.9(3) . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C81 C83 H83 120.1 2_667 . ?
C82 C83 C81 119.8(3) . 2_667 ?
C82 C83 H83 120.1 . . ?
C45 C44 H44 119.2 . . ?
C43 C44 C45 121.5(3) . . ?
C43 C44 H44 119.2 . . ?
C26 C25 C23 121.1(3) . . ?
C26 C25 C30 118.6(3) . . ?
C30 C25 C23 120.3(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.5 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.4 . . ?
C72 C74 C75 120.9(4) 2_666 . ?
C73 C74 C72 120.3(4) . 2_666 ?
C73 C74 C75 118.8(4) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 C56 121.7(3) . . ?
C54 C55 H55 119.1 . . ?
C17 C21 H21 119.8 . . ?
C22 C21 C17 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C29 C28 C33 120.6(4) . . ?
C29 C28 C27 118.7(3) . . ?
C27 C28 C33 120.7(4) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.6(4) . . ?
C61 C60 H60 119.2 . . ?
O9 C48 C45 118.0(3) . . ?
C49 C48 O9 120.5(3) . . ?
C49 C48 C45 121.5(3) . . ?
C58 C66 H66 118.9 . . ?
C62 C66 C58 122.3(4) . . ?
C62 C66 H66 118.9 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C74 C72 C76 120.9(4) 2_666 . ?
C73 C72 C74 120.0(4) . 2_666 ?
C73 C72 C76 119.1(4) . . ?
N5 C84 C81 178.9(4) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 C74 119.7(4) . . ?
C72 C73 H73 120.1 . . ?
O5 C30 C29 123.4(3) . . ?
O5 C30 C25 116.8(3) . . ?
C29 C30 C25 119.7(3) . . ?
O1 C1 C2 121.0(3) . . ?
C6 C1 O1 117.7(3) . . ?
C6 C1 C2 121.3(3) . . ?
C50 C54 H54 119.7 . . ?
C55 C54 C50 120.7(3) . . ?
C55 C54 H54 119.7 . . ?
C60 C61 C62 118.6(3) . . ?
C60 C61 C65 120.9(4) . . ?
C62 C61 C65 120.5(4) . . ?
O12 C62 C61 116.5(3) . . ?
C66 C62 O12 123.7(4) . . ?
C66 C62 C61 119.9(4) . . ?
N6 C85 C82 179.9(6) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C28 C33 C34 114.1(3) . . ?
C28 C33 H33A 108.7 . . ?
C28 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C6 C65 H65A 108.7 . . ?
C6 C65 H65B 108.7 . . ?
C61 C65 C6 114.4(3) . . ?
C61 C65 H65A 108.7 . . ?
C61 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
O6 C27 C28 115.9(3) . . ?
O6 C27 C26 123.9(4) . . ?
C26 C27 C28 120.1(4) . . ?
N3 C76 C72 179.5(6) . . ?
N4 C75 C74 179.7(6) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C64 H64A 109.5 . . ?
O11 C64 H64B 109.5 . . ?
O11 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 C67 C69 118.0(5) . 2_777 ?
C68 C67 C71 123.5(6) . . ?
C71 C67 C69 118.4(6) . 2_777 ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C67 C69 C70 120.0(6) 2_777 . ?
C68 C69 C67 119.4(5) . 2_777 ?
C68 C69 C70 120.6(6) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 C67 122.6(5) . . ?
C69 C68 H68 118.7 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C53 H53A 109.5 . . ?
O10 C53 H53B 109.5 . . ?
O10 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C78 C77 177.5(7) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C52 H52A 109.5 . . ?
O9 C52 H52B 109.5 . . ?
O9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N8 C80 C79 178.7(10) . . ?
N2 C70 C69 176.7(9) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C71 C67 178.3(8) . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O12 C63 H63A 109.5 . . ?
O12 C63 H63B 109.5 . . ?
O12 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
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
O3 C15 1.376(4) . ?
O3 C19 1.419(5) . ?
O2 C4 1.377(4) . ?
O2 C8 1.430(4) . ?
O11 C59 1.364(4) . ?
O11 C64 1.409(5) . ?
O4 C16 1.376(4) . ?
O4 C20 1.404(5) . ?
O9 C48 1.384(4) . ?
O9 C52 1.417(5) . ?
O8 C36 1.376(4) . ?
O8 C41 1.424(5) . ?
O10 C49 1.374(4) . ?
O10 C53 1.431(5) . ?
O7 C39 1.379(4) . ?
O7 C40 1.415(5) . ?
O5 C30 1.371(4) . ?
O5 C31 1.402(5) . ?
O6 C27 1.374(4) . ?
O6 C32 1.409(6) . ?
O12 C62 1.380(5) . ?
O12 C63 1.370(6) . ?
C9 C3 1.489(4) . ?
C9 C14 1.383(4) . ?
C9 C10 1.401(4) . ?
C3 C4 1.382(4) . ?
C3 C2 1.392(5) . ?
C13 C18 1.463(4) . ?
C13 C12 1.410(4) . ?
C13 C14 1.403(4) . ?
C18 C17 1.412(4) . ?
C18 C24 1.405(4) . ?
C4 C5 1.391(4) . ?
C57 H57 0.9300 . ?
C57 C51 1.404(4) . ?
C57 C56 1.379(4) . ?
C46 C47 1.409(4) . ?
C46 C51 1.449(4) . ?
C46 C45 1.405(4) . ?
C12 C15 1.433(4) . ?
C12 C11 1.400(4) . ?
C47 H47 0.9300 . ?
C47 C42 1.381(4) . ?
C17 C16 1.433(5) . ?
C17 C21 1.403(5) . ?
C14 H14 0.9300 . ?
C51 C50 1.414(4) . ?
C15 C16 1.358(5) . ?
C56 C58 1.474(4) . ?
C56 C55 1.407(4) . ?
C36 C37 1.393(5) . ?
C36 C35 1.384(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.384(5) . ?
C37 C42 1.471(4) . ?
C37 C38 1.398(5) . ?
C50 C49 1.434(5) . ?
C50 C54 1.415(5) . ?
C45 C44 1.402(5) . ?
C45 C48 1.433(5) . ?
C42 C43 1.405(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.364(4) . ?
C23 C25 1.489(5) . ?
C23 C22 1.393(5) . ?
O1 C1 1.382(4) . ?
O1 C7 1.366(7) . ?
C81 C82 1.402(5) . ?
C81 C83 1.388(5) 2_667 ?
C81 C84 1.434(6) . ?
C10 H10 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.384(5) . ?
C58 C59 1.394(5) . ?
C58 C66 1.385(5) . ?
C82 C83 1.369(5) . ?
C82 C85 1.439(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(5) . ?
C49 C48 1.352(5) . ?
C39 C34 1.397(5) . ?
C6 C1 1.371(5) . ?
C6 C65 1.517(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.364(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.387(5) . ?
C34 C33 1.517(5) . ?
C59 C60 1.386(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.379(5) . ?
C29 C30 1.387(5) . ?
C83 H83 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.363(5) . ?
C25 C26 1.376(5) . ?
C25 C30 1.389(5) . ?
C43 H43 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.368(5) . ?
C74 C72 1.403(6) 2_666 ?
C74 C73 1.377(5) . ?
C74 C75 1.439(6) . ?
C55 H55 0.9300 . ?
C55 C54 1.358(5) . ?
N5 C84 1.140(5) . ?
C21 H21 0.9300 . ?
C28 C33 1.511(5) . ?
C28 C27 1.380(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.381(5) . ?
C66 H66 0.9300 . ?
C66 C62 1.378(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(5) . ?
C72 C73 1.371(5) . ?
C72 C76 1.435(6) . ?
C73 H73 0.9300 . ?
C54 H54 0.9300 . ?
C61 C62 1.383(6) . ?
C61 C65 1.514(5) . ?
N6 C85 1.135(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C76 N3 1.140(5) . ?
N4 C75 1.125(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C67 C69 1.413(7) 2_777 ?
C67 C68 1.370(7) . ?
C67 C71 1.408(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C69 C68 1.351(7) . ?
C69 C70 1.445(9) . ?
C68 H68 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N7 C78 1.117(6) . ?
C78 C77 1.436(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C80 N8 1.133(10) . ?
C80 C79 1.450(11) . ?
C70 N2 1.163(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C71 N1 1.147(6) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C15 C16 O4 -5.7(5) . . . . ?
O3 C15 C16 C17 176.4(3) . . . . ?
O2 C4 C5 C6 178.8(3) . . . . ?
O11 C59 C60 C61 177.8(3) . . . . ?
O8 C36 C37 C42 -6.7(5) . . . . ?
O8 C36 C37 C38 174.9(3) . . . . ?
O8 C36 C35 C34 -177.6(3) . . . . ?
O10 C49 C48 O9 -2.9(6) . . . . ?
O10 C49 C48 C45 178.0(3) . . . . ?
O7 C39 C34 C35 179.1(3) . . . . ?
O7 C39 C34 C33 -1.8(5) . . . . ?
C9 C3 C4 O2 1.2(5) . . . . ?
C9 C3 C4 C5 -179.7(3) . . . . ?
C9 C3 C2 C1 -179.8(3) . . . . ?
C3 C9 C14 C13 175.8(3) . . . . ?
C3 C9 C10 C11 -176.1(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C3 C2 C1 O1 178.8(4) . . . . ?
C3 C2 C1 C6 -0.9(6) . . . . ?
C13 C18 C17 C16 2.8(5) . . . . ?
C13 C18 C17 C21 -175.6(3) . . . . ?
C13 C18 C24 C23 175.1(3) . . . . ?
C13 C12 C15 O3 -174.6(3) . . . . ?
C13 C12 C15 C16 2.6(5) . . . . ?
C13 C12 C11 C10 -0.6(5) . . . . ?
C18 C13 C12 C15 -1.7(4) . . . . ?
C18 C13 C12 C11 178.3(3) . . . . ?
C18 C13 C14 C9 -178.0(3) . . . . ?
C18 C17 C16 O4 -180.0(3) . . . . ?
C18 C17 C16 C15 -2.0(5) . . . . ?
C18 C17 C21 C22 0.1(5) . . . . ?
C18 C24 C23 C25 -177.7(3) . . . . ?
C18 C24 C23 C22 0.8(5) . . . . ?
C4 C3 C2 C1 -0.5(5) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C4 C5 C6 C65 179.6(4) . . . . ?
C57 C51 C50 C49 179.8(3) . . . . ?
C57 C51 C50 C54 -1.8(5) . . . . ?
C57 C56 C58 C59 -125.1(4) . . . . ?
C57 C56 C58 C66 53.0(4) . . . . ?
C57 C56 C55 C54 -1.4(5) . . . . ?
C46 C47 C42 C37 176.8(3) . . . . ?
C46 C47 C42 C43 0.0(5) . . . . ?
C46 C51 C50 C49 -2.6(5) . . . . ?
C46 C51 C50 C54 175.8(3) . . . . ?
C46 C45 C44 C43 -1.3(6) . . . . ?
C46 C45 C48 O9 174.1(3) . . . . ?
C46 C45 C48 C49 -6.8(5) . . . . ?
C12 C13 C18 C17 -1.0(4) . . . . ?
C12 C13 C18 C24 -179.6(3) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
C12 C15 C16 O4 177.2(3) . . . . ?
C12 C15 C16 C17 -0.7(5) . . . . ?
C12 C11 C10 C9 0.5(5) . . . . ?
C47 C46 C51 C57 -1.6(5) . . . . ?
C47 C46 C51 C50 -179.1(3) . . . . ?
C47 C46 C45 C44 3.3(5) . . . . ?
C47 C46 C45 C48 -176.2(3) . . . . ?
C47 C42 C43 C44 2.1(5) . . . . ?
C17 C18 C24 C23 -3.5(5) . . . . ?
C14 C9 C3 C4 50.2(5) . . . . ?
C14 C9 C3 C2 -130.5(4) . . . . ?
C14 C9 C10 C11 -0.3(5) . . . . ?
C14 C13 C18 C17 176.7(3) . . . . ?
C14 C13 C18 C24 -1.9(5) . . . . ?
C14 C13 C12 C15 -179.5(3) . . . . ?
C14 C13 C12 C11 0.5(4) . . . . ?
C51 C57 C56 C58 179.7(3) . . . . ?
C51 C57 C56 C55 -0.8(5) . . . . ?
C51 C46 C47 C42 174.9(3) . . . . ?
C51 C46 C45 C44 -174.4(3) . . . . ?
C51 C46 C45 C48 6.1(5) . . . . ?
C51 C50 C49 O10 -173.6(3) . . . . ?
C51 C50 C49 C48 2.1(5) . . . . ?
C51 C50 C54 C55 -0.3(5) . . . . ?
C15 C12 C11 C10 179.4(3) . . . . ?
C56 C57 C51 C46 -175.2(3) . . . . ?
C56 C57 C51 C50 2.3(5) . . . . ?
C56 C58 C59 O11 1.6(5) . . . . ?
C56 C58 C59 C60 179.5(3) . . . . ?
C56 C58 C66 C62 -179.8(3) . . . . ?
C56 C55 C54 C50 1.9(6) . . . . ?
C36 C37 C42 C47 129.7(4) . . . . ?
C36 C37 C42 C43 -53.6(5) . . . . ?
C36 C37 C38 C39 3.8(5) . . . . ?
C36 C35 C34 C39 1.8(5) . . . . ?
C36 C35 C34 C33 -177.3(3) . . . . ?
C16 C17 C21 C22 -178.3(3) . . . . ?
C24 C18 C17 C16 -178.5(3) . . . . ?
C24 C18 C17 C21 3.0(5) . . . . ?
C24 C23 C25 C26 -71.0(5) . . . . ?
C24 C23 C25 C30 108.0(4) . . . . ?
C24 C23 C22 C21 2.5(5) . . . . ?
C37 C36 C35 C34 2.6(5) . . . . ?
C37 C42 C43 C44 -174.7(3) . . . . ?
C37 C38 C39 O7 177.9(3) . . . . ?
C37 C38 C39 C34 0.4(5) . . . . ?
C50 C49 C48 O9 -178.3(3) . . . . ?
C50 C49 C48 C45 2.6(6) . . . . ?
C45 C46 C47 C42 -2.7(5) . . . . ?
C45 C46 C51 C57 176.0(3) . . . . ?
C45 C46 C51 C50 -1.5(5) . . . . ?
C45 C44 C43 C42 -1.5(6) . . . . ?
C42 C37 C38 C39 -174.6(3) . . . . ?
C11 C12 C15 O3 5.4(5) . . . . ?
C11 C12 C15 C16 -177.4(3) . . . . ?
C23 C25 C26 C27 178.1(3) . . . . ?
C23 C25 C30 O5 1.4(5) . . . . ?
C23 C25 C30 C29 -175.8(3) . . . . ?
C23 C22 C21 C17 -2.9(6) . . . . ?
C81 C82 C83 C81 0.3(6) . . . 2_667 ?
C10 C9 C3 C4 -134.3(3) . . . . ?
C10 C9 C3 C2 45.0(4) . . . . ?
C10 C9 C14 C13 0.3(5) . . . . ?
C38 C37 C42 C47 -51.9(5) . . . . ?
C38 C37 C42 C43 124.8(4) . . . . ?
C38 C39 C34 C35 -3.2(5) . . . . ?
C38 C39 C34 C33 175.8(3) . . . . ?
C58 C56 C55 C54 178.1(3) . . . . ?
C58 C59 C60 C61 0.0(5) . . . . ?
C58 C66 C62 O12 -178.6(3) . . . . ?
C58 C66 C62 C61 0.5(5) . . . . ?
C5 C6 C1 O1 -178.1(4) . . . . ?
C5 C6 C1 C2 1.7(6) . . . . ?
C5 C6 C65 C61 -36.5(6) . . . . ?
C49 C50 C54 C55 178.2(3) . . . . ?
C39 C34 C33 C28 74.0(5) . . . . ?
C35 C36 C37 C42 173.1(3) . . . . ?
C35 C36 C37 C38 -5.3(5) . . . . ?
C35 C34 C33 C28 -107.0(4) . . . . ?
C2 C3 C4 O2 -178.1(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C59 C58 C66 C62 -1.6(5) . . . . ?
C59 C60 C61 C62 -1.2(5) . . . . ?
C59 C60 C61 C65 179.8(3) . . . . ?
C29 C28 C33 C34 -114.6(4) . . . . ?
C29 C28 C27 O6 -176.7(3) . . . . ?
C29 C28 C27 C26 3.5(5) . . . . ?
C83 C81 C82 C83 -0.3(6) 2_667 . . . ?
C83 C81 C82 C85 179.4(3) 2_667 . . . ?
C44 C45 C48 O9 -5.4(5) . . . . ?
C44 C45 C48 C49 173.7(4) . . . . ?
C25 C23 C22 C21 -179.0(3) . . . . ?
C25 C26 C27 O6 177.6(3) . . . . ?
C25 C26 C27 C28 -2.5(6) . . . . ?
C22 C23 C25 C26 110.5(4) . . . . ?
C22 C23 C25 C30 -70.5(5) . . . . ?
C74 C72 C73 C74 0.7(6) 2_666 . . . ?
C55 C56 C58 C59 55.4(5) . . . . ?
C55 C56 C58 C66 -126.5(4) . . . . ?
C21 C17 C16 O4 -1.5(5) . . . . ?
C21 C17 C16 C15 176.4(3) . . . . ?
C28 C29 C30 O5 -179.2(3) . . . . ?
C28 C29 C30 C25 -2.2(5) . . . . ?
C60 C61 C62 O12 -179.8(3) . . . . ?
C60 C61 C62 C66 1.0(5) . . . . ?
C60 C61 C65 C6 111.3(4) . . . . ?
C48 C45 C44 C43 178.2(3) . . . . ?
C66 C58 C59 O11 -176.5(3) . . . . ?
C66 C58 C59 C60 1.4(5) . . . . ?
C26 C25 C30 O5 -179.6(3) . . . . ?
C26 C25 C30 C29 3.1(5) . . . . ?
C72 C74 C73 C72 -0.7(6) 2_666 . . . ?
C84 C81 C82 C83 179.6(3) . . . . ?
C84 C81 C82 C85 -0.7(5) . . . . ?
C30 C29 C28 C33 178.3(3) . . . . ?
C30 C29 C28 C27 -1.2(5) . . . . ?
C30 C25 C26 C27 -0.8(5) . . . . ?
C1 C6 C65 C61 144.2(4) . . . . ?
C54 C50 C49 O10 8.0(5) . . . . ?
C54 C50 C49 C48 -176.3(3) . . . . ?
C62 C61 C65 C6 -67.6(5) . . . . ?
C85 C82 C83 C81 -179.4(3) . . . 2_667 ?
C33 C28 C27 O6 3.8(5) . . . . ?
C33 C28 C27 C26 -176.0(3) . . . . ?
C65 C6 C1 O1 1.2(6) . . . . ?
C65 C6 C1 C2 -179.0(4) . . . . ?
C65 C61 C62 O12 -0.9(5) . . . . ?
C65 C61 C62 C66 179.9(3) . . . . ?
C27 C28 C33 C34 64.9(5) . . . . ?
C76 C72 C73 C74 -179.7(3) . . . . ?
C75 C74 C73 C72 178.6(3) . . . . ?
C8 O2 C4 C3 -176.0(4) . . . . ?
C8 O2 C4 C5 4.9(5) . . . . ?
C41 O8 C36 C37 -159.0(3) . . . . ?
C41 O8 C36 C35 21.2(5) . . . . ?
C64 O11 C59 C58 167.0(4) . . . . ?
C64 O11 C59 C60 -10.8(5) . . . . ?
C67 C69 C68 C67 -0.3(8) 2_777 . . . ?
C40 O7 C39 C38 9.5(5) . . . . ?
C40 O7 C39 C34 -173.0(4) . . . . ?
C69 C67 C68 C69 0.3(8) 2_777 . . . ?
C19 O3 C15 C12 -99.4(4) . . . . ?
C19 O3 C15 C16 83.3(4) . . . . ?
C53 O10 C49 C50 -117.1(4) . . . . ?
C53 O10 C49 C48 67.3(5) . . . . ?
C31 O5 C30 C29 -18.2(6) . . . . ?
C31 O5 C30 C25 164.7(4) . . . . ?
C20 O4 C16 C17 -100.9(4) . . . . ?
C20 O4 C16 C15 81.2(5) . . . . ?
C52 O9 C48 C45 -88.7(4) . . . . ?
C52 O9 C48 C49 92.2(5) . . . . ?
C70 C69 C68 C67 177.0(5) . . . . ?
C32 O6 C27 C28 -177.1(4) . . . . ?
C32 O6 C27 C26 2.8(6) . . . . ?
C7 O1 C1 C6 -142.6(5) . . . . ?
C7 O1 C1 C2 37.7(7) . . . . ?
C71 C67 C68 C69 -176.8(5) . . . . ?
C63 O12 C62 C66 -34.9(6) . . . . ?
C63 O12 C62 C61 146.0(5) . . . . ?
