#------------------------------------------------------------------------------
#$Date: 2024-09-06 01:48:31 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294473 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/20/1572083.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_1572083
loop_
_publ_author_name
'Chen, Zhao-Nian'
'Zhang, Le-Ping'
'Wu, Huai-Li'
'Qi, Qiao-Yan'
'Yan, Meng'
'Tian, Jia'
'Yang, Guan-Yu'
'Li, Zhan-Ting'
'Yang, Bo'
_publ_section_title
;
 Accurate construction of monolayer, bilayer, sandwich bilayer,
 four-layer, multi-layer and chiral bilayer 2D pillararene-type
 supramolecular networks.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              13191
_journal_page_last               13200
_journal_paper_doi               10.1039/d4sc03022b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C H2 Cl2), C85 H70 N4 O6, 2(C H4 O)'
_chemical_formula_sum            'C89 H82 Cl4 N4 O8'
_chemical_formula_weight         1477.38
_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             2024-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                94.9090(10)
_cell_angle_beta                 97.0560(10)
_cell_angle_gamma                91.9560(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9179(3)
_cell_length_b                   17.0625(4)
_cell_length_c                   17.3348(4)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      58.39
_cell_measurement_theta_min      3.00
_cell_volume                     3774.09(15)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE MetalJet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47111
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.903
_diffrn_reflns_theta_min         2.244
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8682.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         13808
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0842
_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)+(0.1371P)²+6.0051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8666
_reflns_number_total             13808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03022b2.cif
_cod_data_source_block           230420zh_zhcz199461_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572083--1572100.cif.
;
_cod_database_code               1572083
_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   0.884
_shelx_estimated_absorpt_t_min   0.853
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-C89 \\sim O8-C89A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C89 \\sim C89A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C89A) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H8B)=Sof(C89A)=Sof(H89A)=Sof(H89B)=Sof(H89C)=1-FVAR(1)
 Sof(H8A)=Sof(C89)=Sof(H89D)=Sof(H89E)=Sof(H89F)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C66(H66A,H66B), C57(H57A,H57B), C85(H85A,H85B), C76(H76A,
 H76B), C86(H86A,H86B), C87(H87A,H87B)
5.b Aromatic/amide H refined with riding coordinates:
 C72(H72), C42(H42), C69(H69), C19(H19), C14(H14), C45(H45), C20(H20),
 C59(H59), C17(H17), C23(H23), C62(H62), C81(H81), C51(H51), C50(H50), C22(H22),
  C10(H10), C35(H35), C36(H36), C48(H48), C4(H4), C11(H11), C7(H7), C47(H47),
 C78(H78), C2(H2), C39(H39), C8(H8), C38(H38), C25(H25), C5(H5), C1(H1),
 C27(H27), C30(H30), C28(H28), C53(H53), C55(H55), C24(H24), C29(H29), C32(H32),
  C56(H56), C33(H33), C52(H52)
5.c Tetrahedral OH refined with riding coordinates:
 O8(H8B), O8(H8A)
5.d Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C74(H74A,H74B,H74C), C65(H65A,H65B,H65C), C64(H64A,H64B,
 H64C), C75(H75A,H75B,H75C), C84(H84A,H84B,H84C), C88(H88A,H88B,H88C),
 C89A(H89A,H89B,H89C), C89(H89D,H89E,H89F)
5.e Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
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
Cl1 Cl 0.79584(13) 0.74887(9) 0.24499(9) 0.0744(5) Uani 1 1 d . . . . .
Cl2 Cl 0.65996(16) 0.60874(16) 0.24424(13) 0.1274(10) Uani 1 1 d . . . . .
Cl3 Cl 0.4360(2) 0.97262(13) 0.58177(14) 0.1148(7) Uani 1 1 d . . . . .
Cl4 Cl 0.3201(2) 0.82778(14) 0.52719(16) 0.1245(8) Uani 1 1 d . . . . .
O2 O 0.4245(2) 0.58641(16) -0.00467(16) 0.0362(7) Uani 1 1 d . . . . .
O3 O 0.8174(2) 0.50649(17) -0.02259(17) 0.0402(7) Uani 1 1 d . . . . .
O6 O 0.6046(2) 0.76789(16) 0.44975(19) 0.0436(8) Uani 1 1 d . . . . .
O5 O 0.6996(2) 0.45415(16) 0.45088(19) 0.0445(8) Uani 1 1 d . . . . .
O1 O 0.7535(2) 0.80827(18) 0.03633(19) 0.0463(8) Uani 1 1 d . . . . .
O4 O 1.0594(3) 0.72041(18) 0.18790(19) 0.0484(8) Uani 1 1 d . . . . .
N4 N 0.5847(3) 1.2593(2) 0.1947(2) 0.0431(9) Uani 1 1 d . . . . .
C68 C 0.4965(3) 0.7118(2) 0.0497(2) 0.0293(9) Uani 1 1 d . . . . .
C72 C 0.6024(3) 0.6266(2) -0.0229(2) 0.0303(9) Uani 1 1 d . . . . .
H72 H 0.610245 0.577343 -0.051087 0.036 Uiso 1 1 calc R U . . .
C60 C 0.6310(3) 0.6898(2) 0.4494(2) 0.0326(9) Uani 1 1 d . . . . .
C61 C 0.5489(3) 0.6342(2) 0.4313(2) 0.0310(9) Uani 1 1 d . . . . .
C13 C 0.3996(3) 0.7118(2) 0.1681(2) 0.0277(8) Uani 1 1 d . . . . .
C42 C 0.9127(3) 0.5034(2) 0.3638(2) 0.0334(9) Uani 1 1 d . . . . .
H42 H 0.863919 0.462368 0.370498 0.040 Uiso 1 1 calc R U . . .
C69 C 0.5785(3) 0.7675(2) 0.0603(2) 0.0335(9) Uani 1 1 d . . . . .
H69 H 0.571241 0.816413 0.089283 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2910(3) 0.5117(2) 0.3256(2) 0.0302(9) Uani 1 1 d . . . . .
H19 H 0.253622 0.551934 0.349660 0.036 Uiso 1 1 calc R U . . .
C73 C 0.5089(3) 0.6407(2) 0.0059(2) 0.0309(9) Uani 1 1 d . . . . .
C58 C 0.7550(3) 0.5879(2) 0.4679(2) 0.0317(9) Uani 1 1 d . . . . .
C16 C 0.4159(3) 0.6742(2) 0.3252(2) 0.0296(9) Uani 1 1 d . . . . .
C14 C 0.3813(3) 0.6354(2) 0.1873(2) 0.0299(9) Uani 1 1 d . . . . .
H14 H 0.363975 0.594871 0.146120 0.036 Uiso 1 1 calc R U . . .
C45 C 1.0460(3) 0.6236(2) 0.3414(2) 0.0332(9) Uani 1 1 d . . . . .
H45 H 1.091152 0.666287 0.333060 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3873(3) 0.6156(2) 0.2637(2) 0.0283(8) Uani 1 1 d . . . . .
C20 C 0.2711(3) 0.4340(2) 0.3391(2) 0.0324(9) Uani 1 1 d . . . . .
H20 H 0.220521 0.421964 0.372257 0.039 Uiso 1 1 calc R U . . .
N3 N 0.2689(4) 0.1348(2) 0.3576(3) 0.0537(11) Uani 1 1 d . . . . .
C67 C 0.3955(3) 0.7286(2) 0.0834(2) 0.0316(9) Uani 1 1 d . . . . .
H67A H 0.380134 0.784645 0.078952 0.038 Uiso 1 1 calc R U . . .
H67B H 0.337649 0.696140 0.052142 0.038 Uiso 1 1 calc R U . . .
C41 C 0.9293(3) 0.5662(2) 0.4212(2) 0.0315(9) Uani 1 1 d . . . . .
C59 C 0.7326(3) 0.6675(2) 0.4675(2) 0.0335(9) Uani 1 1 d . . . . .
H59 H 0.787661 0.706613 0.479665 0.040 Uiso 1 1 calc R U . . .
C71 C 0.6850(3) 0.6820(2) -0.0118(2) 0.0300(9) Uani 1 1 d . . . . .
C43 C 0.9629(3) 0.4971(2) 0.2976(2) 0.0311(9) Uani 1 1 d . . . . .
C12 C 0.4253(3) 0.7707(2) 0.2294(2) 0.0318(9) Uani 1 1 d . . . . .
C18 C 0.3646(3) 0.5321(2) 0.2776(2) 0.0297(9) Uani 1 1 d . . . . .
C17 C 0.4326(3) 0.7503(2) 0.3061(2) 0.0335(9) Uani 1 1 d . . . . .
H17 H 0.449882 0.790753 0.347268 0.040 Uiso 1 1 calc R U . . .
C82 C 0.8765(3) 0.5581(2) 0.0311(2) 0.0332(9) Uani 1 1 d . . . . .
C6 C 0.5064(3) 1.0133(2) 0.2030(2) 0.0344(9) Uani 1 1 d . . . . .
C21 C 0.3244(3) 0.3732(2) 0.3046(2) 0.0329(9) Uani 1 1 d . . . . .
C66 C 0.4374(3) 0.6576(2) 0.4101(2) 0.0322(9) Uani 1 1 d . . . . .
H66A H 0.388676 0.614678 0.420209 0.039 Uiso 1 1 calc R U . . .
H66B H 0.424422 0.705217 0.443751 0.039 Uiso 1 1 calc R U . . .
C40 C 0.9991(3) 0.6279(2) 0.4096(2) 0.0342(9) Uani 1 1 d . . . . .
C77 C 0.8667(3) 0.6385(2) 0.0212(2) 0.0336(9) Uani 1 1 d . . . . .
C70 C 0.6714(3) 0.7538(2) 0.0295(2) 0.0333(9) Uani 1 1 d . . . . .
C44 C 1.0304(3) 0.5600(2) 0.2849(2) 0.0330(9) Uani 1 1 d . . . . .
C63 C 0.6737(3) 0.5320(2) 0.4490(2) 0.0325(9) Uani 1 1 d . . . . .
O7 O 0.2145(4) -0.0053(2) 0.4205(2) 0.0862(14) Uani 1 1 d . . . . .
H7A H 0.222531 0.040017 0.406129 0.129 Uiso 1 1 calc R U . . .
N2 N 0.8378(4) 0.0671(2) -0.0047(3) 0.0578(12) Uani 1 1 d . . . . .
C23 C 0.4165(3) 0.4708(2) 0.2428(2) 0.0353(9) Uani 1 1 d . . . . .
H23 H 0.466641 0.482826 0.209244 0.042 Uiso 1 1 calc R U . . .
C62 C 0.5721(3) 0.5549(2) 0.4314(2) 0.0329(9) Uani 1 1 d . . . . .
H62 H 0.517130 0.515722 0.419052 0.040 Uiso 1 1 calc R U . . .
C57 C 0.8669(3) 0.5661(2) 0.4896(2) 0.0346(9) Uani 1 1 d . . . . .
H57A H 0.900659 0.603970 0.532540 0.042 Uiso 1 1 calc R U . . .
H57B H 0.867246 0.513064 0.508840 0.042 Uiso 1 1 calc R U . . .
C81 C 0.9449(3) 0.5351(2) 0.0920(2) 0.0334(9) Uani 1 1 d . . . . .
H81 H 0.950943 0.480539 0.098041 0.040 Uiso 1 1 calc R U . . .
C85 C 1.0809(3) 0.5626(3) 0.2105(2) 0.0357(10) Uani 1 1 d . . . . .
H85A H 1.143330 0.599035 0.220379 0.043 Uiso 1 1 calc R U . . .
H85B H 1.103800 0.509557 0.194520 0.043 Uiso 1 1 calc R U . . .
C51 C 0.8401(3) 0.3974(2) 0.2154(3) 0.0356(10) Uani 1 1 d . . . . .
H51 H 0.783850 0.427490 0.229860 0.043 Uiso 1 1 calc R U . . .
C80 C 1.0055(3) 0.5898(2) 0.1449(2) 0.0324(9) Uani 1 1 d . . . . .
C50 C 0.8189(3) 0.3289(2) 0.1668(3) 0.0368(10) Uani 1 1 d . . . . .
H50 H 0.748560 0.313313 0.147457 0.044 Uiso 1 1 calc R U . . .
C34 C 1.0684(3) 0.8330(2) 0.5743(3) 0.0357(10) Uani 1 1 d . . . . .
C22 C 0.3971(3) 0.3930(2) 0.2556(3) 0.0381(10) Uani 1 1 d . . . . .
H22 H 0.433723 0.352759 0.230815 0.046 Uiso 1 1 calc R U . . .
C37 C 1.0230(3) 0.6988(2) 0.4670(2) 0.0337(9) Uani 1 1 d . . . . .
C76 C 0.7882(3) 0.6650(3) -0.0414(2) 0.0354(9) Uani 1 1 d . . . . .
H76A H 0.776555 0.623563 -0.085547 0.042 Uiso 1 1 calc R U . . .
H76B H 0.816363 0.713147 -0.060990 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5350(3) 1.0976(2) 0.1989(3) 0.0349(9) Uani 1 1 d . . . . .
C83 C 0.8289(3) 0.4247(2) -0.0150(3) 0.0387(10) Uani 1 1 d . . . . .
H83A H 0.789049 0.393962 -0.059960 0.058 Uiso 1 1 calc R U . . .
H83B H 0.802598 0.410889 0.033049 0.058 Uiso 1 1 calc R U . . .
H83C H 0.902819 0.412868 -0.012733 0.058 Uiso 1 1 calc R U . . .
C46 C 0.9416(3) 0.4234(2) 0.2437(3) 0.0351(9) Uani 1 1 d . . . . .
C10 C 0.3784(3) 0.9047(2) 0.1856(3) 0.0382(10) Uani 1 1 d . . . . .
H10 H 0.308858 0.885250 0.168433 0.046 Uiso 1 1 calc R U . . .
C35 C 1.0238(4) 0.8391(3) 0.4981(3) 0.0431(11) Uani 1 1 d . . . . .
H35 H 1.008171 0.889600 0.481765 0.052 Uiso 1 1 calc R U . . .
C36 C 1.0018(4) 0.7735(2) 0.4455(3) 0.0391(10) Uani 1 1 d . . . . .
H36 H 0.971538 0.779735 0.393718 0.047 Uiso 1 1 calc R U . . .
C48 C 1.0012(3) 0.3079(3) 0.1750(3) 0.0401(10) Uani 1 1 d . . . . .
H48 H 1.057647 0.277200 0.161904 0.048 Uiso 1 1 calc R U . . .
C49 C 0.8994(3) 0.2822(2) 0.1457(3) 0.0359(10) Uani 1 1 d . . . . .
C9 C 0.4515(3) 0.8542(2) 0.2176(2) 0.0323(9) Uani 1 1 d . . . . .
C4 C 0.6143(3) 1.1369(3) 0.2511(3) 0.0402(10) Uani 1 1 d . . . . .
H4 H 0.653190 1.109497 0.289576 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4058(3) 0.9825(2) 0.1784(3) 0.0407(11) Uani 1 1 d . . . . .
H11 H 0.354706 1.015646 0.156287 0.049 Uiso 1 1 calc R U . . .
C31 C 1.0926(3) 0.9033(3) 0.6305(3) 0.0388(10) Uani 1 1 d . . . . .
C26 C 0.3043(3) 0.2905(2) 0.3211(2) 0.0356(10) Uani 1 1 d . . . . .
C79 C 0.9965(3) 0.6692(3) 0.1340(2) 0.0358(10) Uani 1 1 d . . . . .
C7 C 0.5803(3) 0.9630(2) 0.2343(3) 0.0408(11) Uani 1 1 d . . . . .
H7 H 0.649986 0.982324 0.250796 0.049 Uiso 1 1 calc R U . . .
C47 C 1.0216(3) 0.3770(2) 0.2226(3) 0.0404(10) Uani 1 1 d . . . . .
H47 H 1.091965 0.393250 0.241376 0.048 Uiso 1 1 calc R U . . .
N1 N 1.1349(4) 1.0387(3) 0.7366(3) 0.0601(12) Uani 1 1 d . . . . .
O8 O 0.8131(4) 0.9220(3) -0.0981(3) 0.0862(13) Uani 1 1 d D . . . .
H8B H 0.829238 0.969543 -0.101766 0.129 Uiso 0.215(19) 1 calc R U P A 2
H8A H 0.815976 0.961637 -0.065494 0.129 Uiso 0.785(19) 1 calc R U P A 1
C74 C 0.4070(3) 0.5417(2) -0.0787(3) 0.0369(10) Uani 1 1 d . . . . .
H74A H 0.404227 0.577337 -0.120261 0.055 Uiso 1 1 calc R U . . .
H74B H 0.340619 0.511006 -0.083145 0.055 Uiso 1 1 calc R U . . .
H74C H 0.463998 0.505875 -0.083693 0.055 Uiso 1 1 calc R U . . .
C78 C 0.9291(3) 0.6929(2) 0.0736(3) 0.0362(10) Uani 1 1 d . . . . .
H78 H 0.924721 0.747487 0.067214 0.043 Uiso 1 1 calc R U . . .
C54 C 0.8780(4) 0.2081(2) 0.0930(3) 0.0387(10) Uani 1 1 d . . . . .
C2 C 0.4819(4) 1.1420(2) 0.1445(3) 0.0398(10) Uani 1 1 d . . . . .
H2 H 0.427272 1.118122 0.107303 0.048 Uiso 1 1 calc R U . . .
C39 C 1.0890(4) 0.7575(3) 0.5958(3) 0.0426(11) Uani 1 1 d . . . . .
H39 H 1.118160 0.750967 0.647794 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5524(3) 0.8849(2) 0.2414(3) 0.0389(10) Uani 1 1 d . . . . .
H8 H 0.603653 0.851591 0.263101 0.047 Uiso 1 1 calc R U . . .
C38 C 1.0676(4) 0.6922(3) 0.5429(3) 0.0418(11) Uani 1 1 d . . . . .
H38 H 1.083716 0.641671 0.558800 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3828(4) 0.2371(3) 0.3246(3) 0.0497(12) Uani 1 1 d . . . . .
H25 H 0.450974 0.252759 0.314910 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6359(4) 1.2161(3) 0.2465(3) 0.0434(11) Uani 1 1 d . . . . .
H5 H 0.690663 1.241546 0.282425 0.052 Uiso 1 1 calc R U . . .
C1 C 0.5091(4) 1.2210(3) 0.1448(3) 0.0403(10) Uani 1 1 d . . . . .
H1 H 0.471534 1.250011 0.107107 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2071(4) 0.2631(3) 0.3375(3) 0.0413(10) Uani 1 1 d . . . . .
H27 H 0.150497 0.297310 0.337001 0.050 Uiso 1 1 calc R U . . .
C30 C 1.1197(4) 0.9762(3) 0.6061(3) 0.0484(12) Uani 1 1 d . . . . .
H30 H 1.124946 0.981574 0.552599 0.058 Uiso 1 1 calc R U . . .
C65 C 0.6849(4) 0.8234(3) 0.4400(3) 0.0478(12) Uani 1 1 d . . . . .
H65A H 0.718933 0.805368 0.394566 0.072 Uiso 1 1 calc R U . . .
H65B H 0.736525 0.828818 0.486761 0.072 Uiso 1 1 calc R U . . .
H65C H 0.654891 0.874489 0.431874 0.072 Uiso 1 1 calc R U . . .
C28 C 0.1936(4) 0.1866(3) 0.3542(3) 0.0494(12) Uani 1 1 d . . . . .
H28 H 0.126154 0.169279 0.364112 0.059 Uiso 1 1 calc R U . . .
C64 C 0.6299(4) 0.3970(3) 0.4063(3) 0.0479(12) Uani 1 1 d . . . . .
H64A H 0.614188 0.412258 0.353007 0.072 Uiso 1 1 calc R U . . .
H64B H 0.565076 0.393318 0.430100 0.072 Uiso 1 1 calc R U . . .
H64C H 0.661976 0.345753 0.404807 0.072 Uiso 1 1 calc R U . . .
C53 C 0.9560(4) 0.1694(3) 0.0591(3) 0.0533(13) Uani 1 1 d . . . . .
H53 H 1.025998 0.190227 0.068555 0.064 Uiso 1 1 calc R U . . .
C55 C 0.7784(4) 0.1727(3) 0.0752(3) 0.0533(13) Uani 1 1 d . . . . .
H55 H 0.721253 0.195920 0.096687 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3619(4) 0.1611(3) 0.3422(3) 0.0539(13) Uani 1 1 d . . . . .
H24 H 0.417013 0.125555 0.343429 0.065 Uiso 1 1 calc R U . . .
C29 C 1.1390(4) 1.0405(3) 0.6607(3) 0.0569(14) Uani 1 1 d . . . . .
H29 H 1.156375 1.089609 0.642593 0.068 Uiso 1 1 calc R U . . .
C75 C 0.7421(4) 0.8831(3) 0.0759(3) 0.0526(13) Uani 1 1 d . . . . .
H75A H 0.683476 0.908783 0.048635 0.079 Uiso 1 1 calc R U . . .
H75B H 0.806336 0.915645 0.077098 0.079 Uiso 1 1 calc R U . . .
H75C H 0.728615 0.876469 0.129472 0.079 Uiso 1 1 calc R U . . .
C32 C 1.0894(4) 0.9003(3) 0.7099(3) 0.0518(12) Uani 1 1 d . . . . .
H32 H 1.072642 0.852032 0.730141 0.062 Uiso 1 1 calc R U . . .
C56 C 0.7623(5) 0.1037(3) 0.0263(3) 0.0641(15) Uani 1 1 d . . . . .
H56 H 0.693176 0.081507 0.014388 0.077 Uiso 1 1 calc R U . . .
C33 C 1.1110(4) 0.9689(3) 0.7595(3) 0.0596(14) Uani 1 1 d . . . . .
H33 H 1.108360 0.965542 0.813664 0.072 Uiso 1 1 calc R U . . .
C52 C 0.9316(5) 0.1004(3) 0.0117(3) 0.0618(15) Uani 1 1 d . . . . .
H52 H 0.986887 0.075375 -0.010618 0.074 Uiso 1 1 calc R U . . .
C84 C 1.0595(5) 0.8017(3) 0.1765(4) 0.0729(18) Uani 1 1 d . . . . .
H84A H 1.084315 0.809858 0.126477 0.109 Uiso 1 1 calc R U . . .
H84B H 1.105861 0.831253 0.218901 0.109 Uiso 1 1 calc R U . . .
H84C H 0.988492 0.820132 0.176318 0.109 Uiso 1 1 calc R U . . .
C88 C 0.1762(7) -0.0568(4) 0.3569(4) 0.094(2) Uani 1 1 d . . . . .
H88A H 0.120191 -0.032416 0.325201 0.142 Uiso 1 1 calc R U . . .
H88B H 0.148695 -0.105323 0.374869 0.142 Uiso 1 1 calc R U . . .
H88C H 0.232529 -0.069197 0.325404 0.142 Uiso 1 1 calc R U . . .
C86 C 0.7700(7) 0.6490(4) 0.2225(6) 0.116(3) Uani 1 1 d . . . . .
H86A H 0.771247 0.637653 0.165702 0.140 Uiso 1 1 calc R U . . .
H86B H 0.828452 0.621379 0.249112 0.140 Uiso 1 1 calc R U . . .
C87 C 0.4028(7) 0.8986(5) 0.5061(5) 0.115(3) Uani 1 1 d . . . . .
H87A H 0.370645 0.922691 0.459524 0.138 Uiso 1 1 calc R U . . .
H87B H 0.467429 0.874151 0.492641 0.138 Uiso 1 1 calc R U . . .
C89A C 0.812(4) 0.879(3) -0.1708(17) 0.113(10) Uani 0.215(19) 1 d D U P A 2
H89A H 0.745670 0.848478 -0.183784 0.170 Uiso 0.215(19) 1 calc R U P A 2
H89B H 0.869981 0.843988 -0.168927 0.170 Uiso 0.215(19) 1 calc R U P A 2
H89C H 0.818744 0.915964 -0.210719 0.170 Uiso 0.215(19) 1 calc R U P A 2
C89 C 0.8567(9) 0.9427(10) -0.1657(6) 0.110(5) Uani 0.785(19) 1 d D U P A 1
H89D H 0.805054 0.969722 -0.198812 0.165 Uiso 0.785(19) 1 calc R U P A 1
H89E H 0.876299 0.894901 -0.194906 0.165 Uiso 0.785(19) 1 calc R U P A 1
H89F H 0.918824 0.977671 -0.149756 0.165 Uiso 0.785(19) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C73 O2 C74 115.8(3) . . ?
C82 O3 C83 117.2(3) . . ?
C60 O6 C65 116.8(3) . . ?
C63 O5 C64 117.1(3) . . ?
C70 O1 C75 118.0(4) . . ?
C79 O4 C84 117.7(4) . . ?
C1 N4 C5 115.8(4) . . ?
C69 C68 C73 118.0(4) . . ?
C69 C68 C67 120.5(4) . . ?
C73 C68 C67 121.5(3) . . ?
C73 C72 H72 119.0 . . ?
C73 C72 C71 122.0(4) . . ?
C71 C72 H72 119.0 . . ?
O6 C60 C61 116.1(4) . . ?
O6 C60 C59 122.8(4) . . ?
C59 C60 C61 121.1(4) . . ?
C60 C61 C66 121.8(4) . . ?
C60 C61 C62 117.8(4) . . ?
C62 C61 C66 120.4(4) . . ?
C14 C13 C67 120.3(3) . . ?
C14 C13 C12 117.7(4) . . ?
C12 C13 C67 122.0(3) . . ?
C41 C42 H42 118.0 . . ?
C43 C42 H42 118.0 . . ?
C43 C42 C41 124.0(4) . . ?
C68 C69 H69 119.2 . . ?
C68 C69 C70 121.7(4) . . ?
C70 C69 H69 119.2 . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
O2 C73 C68 116.6(3) . . ?
C72 C73 O2 123.3(4) . . ?
C72 C73 C68 120.1(4) . . ?
C59 C58 C57 119.0(4) . . ?
C63 C58 C59 118.5(4) . . ?
C63 C58 C57 122.5(4) . . ?
C15 C16 C66 123.7(3) . . ?
C17 C16 C15 117.5(4) . . ?
C17 C16 C66 118.6(4) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.1(4) . . ?
C15 C14 H14 118.4 . . ?
C40 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C44 C45 C40 123.5(4) . . ?
C16 C15 C18 122.1(3) . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 C18 118.7(3) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C24 N3 C28 116.0(4) . . ?
C68 C67 H67A 109.0 . . ?
C68 C67 H67B 109.0 . . ?
C13 C67 C68 113.1(3) . . ?
C13 C67 H67A 109.0 . . ?
C13 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C42 C41 C40 117.6(4) . . ?
C42 C41 C57 118.1(4) . . ?
C40 C41 C57 124.1(4) . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C72 C71 C70 117.9(4) . . ?
C72 C71 C76 121.6(4) . . ?
C70 C71 C76 120.5(4) . . ?
C42 C43 C44 118.3(4) . . ?
C42 C43 C46 117.7(4) . . ?
C44 C43 C46 124.0(4) . . ?
C13 C12 C9 123.5(4) . . ?
C17 C12 C13 119.0(4) . . ?
C17 C12 C9 117.4(4) . . ?
C19 C18 C15 121.8(3) . . ?
C19 C18 C23 117.1(4) . . ?
C23 C18 C15 121.1(4) . . ?
C16 C17 C12 123.4(4) . . ?
C16 C17 H17 118.3 . . ?
C12 C17 H17 118.3 . . ?
O3 C82 C77 116.4(4) . . ?
O3 C82 C81 123.7(4) . . ?
C81 C82 C77 119.9(4) . . ?
C11 C6 C3 121.6(4) . . ?
C11 C6 C7 118.1(4) . . ?
C7 C6 C3 120.4(4) . . ?
C20 C21 C26 120.3(4) . . ?
C22 C21 C20 118.0(4) . . ?
C22 C21 C26 121.7(4) . . ?
C61 C66 H66A 109.2 . . ?
C61 C66 H66B 109.2 . . ?
C16 C66 C61 111.9(3) . . ?
C16 C66 H66A 109.2 . . ?
C16 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C45 C40 C41 118.6(4) . . ?
C45 C40 C37 118.8(4) . . ?
C41 C40 C37 122.6(4) . . ?
C82 C77 C76 120.8(4) . . ?
C78 C77 C82 117.9(4) . . ?
C78 C77 C76 121.3(4) . . ?
O1 C70 C69 123.7(4) . . ?
O1 C70 C71 116.0(4) . . ?
C69 C70 C71 120.3(4) . . ?
C45 C44 C43 117.9(4) . . ?
C45 C44 C85 119.5(4) . . ?
C43 C44 C85 122.5(4) . . ?
O5 C63 C58 116.4(4) . . ?
O5 C63 C62 123.1(4) . . ?
C58 C63 C62 120.4(4) . . ?
C88 O7 H7A 109.5 . . ?
C52 N2 C56 116.3(5) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 C18 121.9(4) . . ?
C22 C23 H23 119.0 . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.5(4) . . ?
C63 C62 H62 119.3 . . ?
C58 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C41 C57 C58 112.1(3) . . ?
C41 C57 H57A 109.2 . . ?
C41 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C82 C81 H81 119.1 . . ?
C82 C81 C80 121.9(4) . . ?
C80 C81 H81 119.1 . . ?
C44 C85 H85A 109.4 . . ?
C44 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C80 C85 C44 111.3(3) . . ?
C80 C85 H85A 109.4 . . ?
C80 C85 H85B 109.4 . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C46 121.6(4) . . ?
C46 C51 H51 119.2 . . ?
C81 C80 C85 120.6(4) . . ?
C79 C80 C81 117.9(4) . . ?
C79 C80 C85 121.5(4) . . ?
C51 C50 H50 119.5 . . ?
C51 C50 C49 120.9(4) . . ?
C49 C50 H50 119.5 . . ?
C35 C34 C31 121.5(4) . . ?
C35 C34 C39 117.1(4) . . ?
C39 C34 C31 121.4(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C36 C37 C40 120.8(4) . . ?
C38 C37 C40 121.4(4) . . ?
C38 C37 C36 117.7(4) . . ?
C71 C76 H76A 109.2 . . ?
C71 C76 H76B 109.2 . . ?
C77 C76 C71 111.9(3) . . ?
C77 C76 H76A 109.2 . . ?
C77 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C4 C3 C6 121.6(4) . . ?
C2 C3 C6 121.7(4) . . ?
C2 C3 C4 116.7(4) . . ?
O3 C83 H83A 109.5 . . ?
O3 C83 H83B 109.5 . . ?
O3 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C51 C46 C43 120.7(4) . . ?
C51 C46 C47 117.5(4) . . ?
C47 C46 C43 121.8(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 120.9(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.5(4) . . ?
C36 C35 H35 119.2 . . ?
C37 C36 H36 119.4 . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36 119.4 . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.2(4) . . ?
C50 C49 C54 121.7(4) . . ?
C48 C49 C50 117.4(4) . . ?
C48 C49 C54 120.9(4) . . ?
C10 C9 C12 123.1(4) . . ?
C8 C9 C12 119.2(4) . . ?
C8 C9 C10 117.7(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C30 C31 C34 121.5(4) . . ?
C32 C31 C34 121.8(4) . . ?
C32 C31 C30 116.7(4) . . ?
C25 C26 C21 121.5(4) . . ?
C25 C26 C27 116.3(4) . . ?
C27 C26 C21 122.1(4) . . ?
O4 C79 C80 115.0(4) . . ?
C78 C79 O4 124.1(4) . . ?
C78 C79 C80 120.9(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C33 N1 C29 115.6(4) . . ?
C89A O8 H8B 109.5 . . ?
C89 O8 H8A 109.5 . . ?
O2 C74 H74A 109.5 . . ?
O2 C74 H74B 109.5 . . ?
O2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77 C78 H78 119.2 . . ?
C79 C78 C77 121.6(4) . . ?
C79 C78 H78 119.2 . . ?
C53 C54 C49 122.4(4) . . ?
C53 C54 C55 115.4(4) . . ?
C55 C54 C49 122.2(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.2 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.1(4) . . ?
C38 C39 H39 119.5 . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(4) . . ?
C39 C38 H38 119.3 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
N4 C5 C4 124.3(4) . . ?
N4 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N4 C1 C2 124.3(4) . . ?
N4 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C31 C30 H30 120.4 . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
O6 C65 H65A 109.5 . . ?
O6 C65 H65B 109.5 . . ?
O6 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N3 C28 C27 124.3(5) . . ?
N3 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
O5 C64 H64A 109.5 . . ?
O5 C64 H64B 109.5 . . ?
O5 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C54 C53 H53 120.1 . . ?
C52 C53 C54 119.8(5) . . ?
C52 C53 H53 120.1 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.1(5) . . ?
C56 C55 H55 119.9 . . ?
N3 C24 C25 123.7(5) . . ?
N3 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
N1 C29 C30 124.9(5) . . ?
N1 C29 H29 117.6 . . ?
C30 C29 H29 117.6 . . ?
O1 C75 H75A 109.5 . . ?
O1 C75 H75B 109.5 . . ?
O1 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(5) . . ?
C33 C32 H32 120.5 . . ?
N2 C56 C55 123.6(5) . . ?
N2 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
N1 C33 C32 124.7(5) . . ?
N1 C33 H33 117.7 . . ?
C32 C33 H33 117.7 . . ?
N2 C52 C53 124.7(5) . . ?
N2 C52 H52 117.7 . . ?
C53 C52 H52 117.7 . . ?
O4 C84 H84A 109.5 . . ?
O4 C84 H84B 109.5 . . ?
O4 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O7 C88 H88A 109.5 . . ?
O7 C88 H88B 109.5 . . ?
O7 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Cl1 C86 H86A 107.6 . . ?
Cl1 C86 H86B 107.6 . . ?
Cl2 C86 Cl1 119.0(4) . . ?
Cl2 C86 H86A 107.6 . . ?
Cl2 C86 H86B 107.6 . . ?
H86A C86 H86B 107.0 . . ?
Cl3 C87 H87A 108.7 . . ?
Cl3 C87 H87B 108.7 . . ?
Cl4 C87 Cl3 114.0(6) . . ?
Cl4 C87 H87A 108.7 . . ?
Cl4 C87 H87B 108.7 . . ?
H87A C87 H87B 107.6 . . ?
O8 C89A H89A 109.5 . . ?
O8 C89A H89B 109.5 . . ?
O8 C89A H89C 109.5 . . ?
H89A C89A H89B 109.5 . . ?
H89A C89A H89C 109.5 . . ?
H89B C89A H89C 109.5 . . ?
O8 C89 H89D 109.5 . . ?
O8 C89 H89E 109.5 . . ?
O8 C89 H89F 109.5 . . ?
H89D C89 H89E 109.5 . . ?
H89D C89 H89F 109.5 . . ?
H89E C89 H89F 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
Cl1 C86 1.727(7) . ?
Cl2 C86 1.656(7) . ?
Cl3 C87 1.744(9) . ?
Cl4 C87 1.679(10) . ?
O2 C73 1.390(5) . ?
O2 C74 1.425(5) . ?
O3 C82 1.365(5) . ?
O3 C83 1.425(5) . ?
O6 C60 1.386(5) . ?
O6 C65 1.416(5) . ?
O5 C63 1.383(5) . ?
O5 C64 1.414(5) . ?
O1 C70 1.373(5) . ?
O1 C75 1.418(5) . ?
O4 C79 1.386(5) . ?
O4 C84 1.417(6) . ?
N4 C5 1.336(6) . ?
N4 C1 1.333(6) . ?
C68 C69 1.384(6) . ?
C68 C73 1.399(5) . ?
C68 C67 1.520(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(6) . ?
C72 C71 1.385(5) . ?
C60 C61 1.387(6) . ?
C60 C59 1.386(6) . ?
C61 C66 1.518(6) . ?
C61 C62 1.395(6) . ?
C13 C14 1.393(5) . ?
C13 C67 1.514(6) . ?
C13 C12 1.399(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.389(6) . ?
C42 C43 1.384(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.390(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(6) . ?
C19 C18 1.392(6) . ?
C58 C59 1.398(6) . ?
C58 C63 1.383(6) . ?
C58 C57 1.516(6) . ?
C16 C15 1.403(5) . ?
C16 C17 1.384(6) . ?
C16 C66 1.517(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(6) . ?
C45 H45 0.9500 . ?
C45 C40 1.390(6) . ?
C45 C44 1.390(6) . ?
C15 C18 1.490(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(6) . ?
N3 C28 1.335(7) . ?
N3 C24 1.334(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C41 C40 1.407(6) . ?
C41 C57 1.514(6) . ?
C59 H59 0.9500 . ?
C71 C70 1.393(6) . ?
C71 C76 1.514(6) . ?
C43 C44 1.410(6) . ?
C43 C46 1.496(6) . ?
C12 C17 1.396(6) . ?
C12 C9 1.491(5) . ?
C18 C23 1.395(6) . ?
C17 H17 0.9500 . ?
C82 C77 1.405(6) . ?
C82 C81 1.385(6) . ?
C6 C3 1.483(6) . ?
C6 C11 1.388(6) . ?
C6 C7 1.396(6) . ?
C21 C22 1.393(6) . ?
C21 C26 1.485(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C40 C37 1.497(6) . ?
C77 C76 1.502(6) . ?
C77 C78 1.400(6) . ?
C44 C85 1.519(6) . ?
C63 C62 1.388(6) . ?
O7 H7A 0.8400 . ?
O7 C88 1.379(8) . ?
N2 C56 1.320(7) . ?
N2 C52 1.310(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(6) . ?
C62 H62 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C81 H81 0.9500 . ?
C81 C80 1.397(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C80 1.518(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.380(6) . ?
C51 C46 1.386(6) . ?
C80 C79 1.390(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.397(6) . ?
C34 C35 1.389(6) . ?
C34 C31 1.477(6) . ?
C34 C39 1.397(6) . ?
C22 H22 0.9500 . ?
C37 C36 1.386(6) . ?
C37 C38 1.386(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C3 C4 1.393(6) . ?
C3 C2 1.390(6) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C46 C47 1.389(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.397(6) . ?
C10 C11 1.383(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(6) . ?
C36 H36 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.392(6) . ?
C48 C47 1.379(6) . ?
C49 C54 1.491(6) . ?
C9 C8 1.388(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C11 H11 0.9500 . ?
C31 C30 1.394(6) . ?
C31 C32 1.389(7) . ?
C26 C25 1.385(6) . ?
C26 C27 1.395(6) . ?
C79 C78 1.375(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C47 H47 0.9500 . ?
N1 C29 1.326(7) . ?
N1 C33 1.325(7) . ?
O8 H8B 0.8400 . ?
O8 H8A 0.8400 . ?
O8 C89A 1.398(19) . ?
O8 C89 1.426(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C78 H78 0.9500 . ?
C54 C53 1.386(7) . ?
C54 C55 1.390(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(6) . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.383(6) . ?
C5 H5 0.9500 . ?
C1 H1 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.372(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C28 H28 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C52 1.380(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(7) . ?
C24 H24 0.9500 . ?
C29 H29 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.391(7) . ?
C56 H56 0.9500 . ?
C33 H33 0.9500 . ?
C52 H52 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C89A H89A 0.9800 . ?
C89A H89B 0.9800 . ?
C89A H89C 0.9800 . ?
C89 H89D 0.9800 . ?
C89 H89E 0.9800 . ?
C89 H89F 0.9800 . ?
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 C82 C77 C76 5.0(6) . . . . ?
O3 C82 C77 C78 -177.7(4) . . . . ?
O3 C82 C81 C80 178.8(4) . . . . ?
O6 C60 C61 C66 2.3(6) . . . . ?
O6 C60 C61 C62 -179.2(3) . . . . ?
O6 C60 C59 C58 178.7(4) . . . . ?
O5 C63 C62 C61 178.9(4) . . . . ?
O4 C79 C78 C77 -179.5(4) . . . . ?
C68 C69 C70 O1 177.8(4) . . . . ?
C68 C69 C70 C71 -1.5(6) . . . . ?
C72 C71 C70 O1 -177.4(3) . . . . ?
C72 C71 C70 C69 2.0(6) . . . . ?
C72 C71 C76 C77 -96.7(4) . . . . ?
C60 C61 C66 C16 81.7(5) . . . . ?
C60 C61 C62 C63 0.1(6) . . . . ?
C61 C60 C59 C58 0.0(6) . . . . ?
C13 C14 C15 C16 -1.9(6) . . . . ?
C13 C14 C15 C18 179.0(4) . . . . ?
C13 C12 C17 C16 0.2(6) . . . . ?
C13 C12 C9 C10 68.9(6) . . . . ?
C13 C12 C9 C8 -113.0(5) . . . . ?
C42 C41 C40 C45 1.0(6) . . . . ?
C42 C41 C40 C37 179.7(4) . . . . ?
C42 C41 C57 C58 -75.9(5) . . . . ?
C42 C43 C44 C45 2.6(6) . . . . ?
C42 C43 C44 C85 -173.8(4) . . . . ?
C42 C43 C46 C51 52.8(6) . . . . ?
C42 C43 C46 C47 -124.6(5) . . . . ?
C69 C68 C73 O2 -179.0(3) . . . . ?
C69 C68 C73 C72 2.4(6) . . . . ?
C69 C68 C67 C13 -84.1(4) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C19 C20 C21 C26 178.5(4) . . . . ?
C19 C18 C23 C22 -0.6(6) . . . . ?
C73 C68 C69 C70 -0.7(6) . . . . ?
C73 C68 C67 C13 97.2(4) . . . . ?
C73 C72 C71 C70 -0.3(6) . . . . ?
C73 C72 C71 C76 178.1(4) . . . . ?
C58 C63 C62 C61 0.6(6) . . . . ?
C16 C15 C18 C19 54.4(5) . . . . ?
C16 C15 C18 C23 -125.6(4) . . . . ?
C14 C13 C67 C68 -82.5(4) . . . . ?
C14 C13 C12 C17 0.7(6) . . . . ?
C14 C13 C12 C9 177.1(4) . . . . ?
C14 C15 C18 C19 -126.6(4) . . . . ?
C14 C15 C18 C23 53.5(5) . . . . ?
C45 C40 C37 C36 59.3(6) . . . . ?
C45 C40 C37 C38 -120.3(5) . . . . ?
C45 C44 C85 C80 -96.2(4) . . . . ?
C15 C16 C17 C12 -1.9(6) . . . . ?
C15 C16 C66 C61 84.4(5) . . . . ?
C15 C18 C23 C22 179.4(4) . . . . ?
C20 C19 C18 C15 -179.2(4) . . . . ?
C20 C19 C18 C23 0.8(6) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C20 C21 C26 C25 -146.1(4) . . . . ?
C20 C21 C26 C27 30.9(6) . . . . ?
C67 C68 C69 C70 -179.5(4) . . . . ?
C67 C68 C73 O2 -0.3(5) . . . . ?
C67 C68 C73 C72 -178.9(4) . . . . ?
C67 C13 C14 C15 177.8(4) . . . . ?
C67 C13 C12 C17 -176.9(4) . . . . ?
C67 C13 C12 C9 -0.5(6) . . . . ?
C41 C42 C43 C44 -3.9(6) . . . . ?
C41 C42 C43 C46 176.2(4) . . . . ?
C41 C40 C37 C36 -119.5(5) . . . . ?
C41 C40 C37 C38 60.9(6) . . . . ?
C59 C60 C61 C66 -179.0(4) . . . . ?
C59 C60 C61 C62 -0.4(6) . . . . ?
C59 C58 C63 O5 -179.4(4) . . . . ?
C59 C58 C63 C62 -1.0(6) . . . . ?
C59 C58 C57 C41 -82.6(5) . . . . ?
C71 C72 C73 O2 179.6(4) . . . . ?
C71 C72 C73 C68 -1.9(6) . . . . ?
C43 C42 C41 C40 2.0(6) . . . . ?
C43 C42 C41 C57 178.6(4) . . . . ?
C43 C44 C85 C80 80.1(5) . . . . ?
C43 C46 C47 C48 177.8(4) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C12 C13 C67 C68 95.1(4) . . . . ?
C12 C9 C8 C7 -177.8(4) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C18 C23 C22 C21 -0.2(7) . . . . ?
C17 C16 C15 C14 2.6(5) . . . . ?
C17 C16 C15 C18 -178.3(4) . . . . ?
C17 C16 C66 C61 -90.7(4) . . . . ?
C17 C12 C9 C10 -114.7(5) . . . . ?
C17 C12 C9 C8 63.4(5) . . . . ?
C82 C77 C76 C71 92.0(5) . . . . ?
C82 C77 C78 C79 -1.4(6) . . . . ?
C82 C81 C80 C85 -179.2(4) . . . . ?
C82 C81 C80 C79 -1.1(6) . . . . ?
C6 C3 C4 C5 -178.1(4) . . . . ?
C6 C3 C2 C1 177.8(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C21 C26 C25 C24 178.2(4) . . . . ?
C21 C26 C27 C28 -178.3(4) . . . . ?
C66 C61 C62 C63 178.7(4) . . . . ?
C66 C16 C15 C14 -172.5(4) . . . . ?
C66 C16 C15 C18 6.6(6) . . . . ?
C66 C16 C17 C12 173.5(4) . . . . ?
C40 C45 C44 C43 0.4(6) . . . . ?
C40 C45 C44 C85 176.8(4) . . . . ?
C40 C41 C57 C58 100.5(5) . . . . ?
C40 C37 C36 C35 -179.9(4) . . . . ?
C40 C37 C38 C39 -179.6(4) . . . . ?
C77 C82 C81 C80 0.1(6) . . . . ?
C70 C71 C76 C77 81.6(5) . . . . ?
C44 C45 C40 C41 -2.2(6) . . . . ?
C44 C45 C40 C37 179.0(4) . . . . ?
C44 C43 C46 C51 -127.1(4) . . . . ?
C44 C43 C46 C47 55.5(6) . . . . ?
C44 C85 C80 C81 -93.8(4) . . . . ?
C44 C85 C80 C79 88.2(5) . . . . ?
C63 C58 C59 C60 0.7(6) . . . . ?
C63 C58 C57 C41 98.0(5) . . . . ?
C62 C61 C66 C16 -96.7(4) . . . . ?
C57 C58 C59 C60 -178.7(4) . . . . ?
C57 C58 C63 O5 -0.1(6) . . . . ?
C57 C58 C63 C62 178.4(4) . . . . ?
C57 C41 C40 C45 -175.4(4) . . . . ?
C57 C41 C40 C37 3.4(6) . . . . ?
C81 C82 C77 C76 -176.2(4) . . . . ?
C81 C82 C77 C78 1.1(6) . . . . ?
C81 C80 C79 O4 -179.3(4) . . . . ?
C81 C80 C79 C78 0.8(6) . . . . ?
C85 C80 C79 O4 -1.2(6) . . . . ?
C85 C80 C79 C78 178.9(4) . . . . ?
C51 C50 C49 C48 -0.6(6) . . . . ?
C51 C50 C49 C54 -179.7(4) . . . . ?
C51 C46 C47 C48 0.3(7) . . . . ?
C80 C79 C78 C77 0.4(6) . . . . ?
C50 C51 C46 C43 -178.8(4) . . . . ?
C50 C51 C46 C47 -1.3(6) . . . . ?
C50 C49 C54 C53 167.0(4) . . . . ?
C50 C49 C54 C55 -13.8(7) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
C34 C31 C30 C29 178.3(4) . . . . ?
C34 C31 C32 C33 -178.7(4) . . . . ?
C34 C39 C38 C37 -1.3(7) . . . . ?
C22 C21 C26 C25 33.2(6) . . . . ?
C22 C21 C26 C27 -149.9(4) . . . . ?
C76 C71 C70 O1 4.2(6) . . . . ?
C76 C71 C70 C69 -176.5(4) . . . . ?
C76 C77 C78 C79 176.0(4) . . . . ?
C3 C6 C11 C10 -177.0(4) . . . . ?
C3 C6 C7 C8 177.0(4) . . . . ?
C3 C4 C5 N4 0.5(7) . . . . ?
C3 C2 C1 N4 0.1(7) . . . . ?
C83 O3 C82 C77 178.0(3) . . . . ?
C83 O3 C82 C81 -0.7(6) . . . . ?
C46 C43 C44 C45 -177.5(4) . . . . ?
C46 C43 C44 C85 6.1(6) . . . . ?
C46 C51 C50 C49 1.4(7) . . . . ?
C10 C9 C8 C7 0.4(6) . . . . ?
C35 C34 C31 C30 -30.9(7) . . . . ?
C35 C34 C31 C32 149.1(5) . . . . ?
C35 C34 C39 C38 1.2(7) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C48 C49 C54 C53 -12.1(7) . . . . ?
C48 C49 C54 C55 167.0(4) . . . . ?
C49 C48 C47 C46 0.5(7) . . . . ?
C49 C54 C53 C52 179.1(5) . . . . ?
C49 C54 C55 C56 -179.6(5) . . . . ?
C9 C12 C17 C16 -176.4(4) . . . . ?
C9 C10 C11 C6 -0.2(7) . . . . ?
C4 C3 C2 C1 -0.3(6) . . . . ?
C11 C6 C3 C4 151.1(5) . . . . ?
C11 C6 C3 C2 -26.9(7) . . . . ?
C11 C6 C7 C8 -0.9(7) . . . . ?
C11 C10 C9 C12 177.7(4) . . . . ?
C11 C10 C9 C8 -0.4(6) . . . . ?
C31 C34 C35 C36 179.6(4) . . . . ?
C31 C34 C39 C38 -179.1(4) . . . . ?
C31 C30 C29 N1 0.9(8) . . . . ?
C31 C32 C33 N1 0.0(8) . . . . ?
C26 C21 C22 C23 -178.3(4) . . . . ?
C26 C25 C24 N3 -1.0(8) . . . . ?
C26 C27 C28 N3 1.3(8) . . . . ?
C7 C6 C3 C4 -26.8(6) . . . . ?
C7 C6 C3 C2 155.2(4) . . . . ?
C7 C6 C11 C10 0.9(7) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C47 C48 C49 C54 178.8(4) . . . . ?
C74 O2 C73 C68 143.5(4) . . . . ?
C74 O2 C73 C72 -37.9(5) . . . . ?
C78 C77 C76 C71 -85.2(5) . . . . ?
C54 C53 C52 N2 -0.1(9) . . . . ?
C54 C55 C56 N2 1.3(9) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C39 C34 C35 C36 -0.7(7) . . . . ?
C39 C34 C31 C30 149.5(5) . . . . ?
C39 C34 C31 C32 -30.6(7) . . . . ?
C38 C37 C36 C35 -0.3(7) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C5 N4 C1 C2 0.3(7) . . . . ?
C1 N4 C5 C4 -0.6(7) . . . . ?
C27 C26 C25 C24 1.1(7) . . . . ?
C30 C31 C32 C33 1.2(7) . . . . ?
C65 O6 C60 C61 -158.0(4) . . . . ?
C65 O6 C60 C59 23.3(6) . . . . ?
C28 N3 C24 C25 0.8(8) . . . . ?
C64 O5 C63 C58 -157.6(4) . . . . ?
C64 O5 C63 C62 24.1(6) . . . . ?
C53 C54 C55 C56 -0.4(7) . . . . ?
C55 C54 C53 C52 -0.2(7) . . . . ?
C24 N3 C28 C27 -1.0(8) . . . . ?
C29 N1 C33 C32 -0.8(8) . . . . ?
C75 O1 C70 C69 -1.1(6) . . . . ?
C75 O1 C70 C71 178.2(4) . . . . ?
C32 C31 C30 C29 -1.6(7) . . . . ?
C56 N2 C52 C53 0.8(9) . . . . ?
C33 N1 C29 C30 0.4(8) . . . . ?
C52 N2 C56 C55 -1.4(9) . . . . ?
C84 O4 C79 C80 175.5(5) . . . . ?
C84 O4 C79 C78 -4.7(7) . . . . ?
