#------------------------------------------------------------------------------
#$Date: 2019-11-25 19:28:48 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/14/4131439.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_4131439
loop_
_publ_author_name
'Korom, Saša'
'Ballester, Pablo'
_publ_section_title
;
 Attachment of a RuII Complex to a Self-Folding Hexaamide Deep
 Cavitand.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12109
_journal_page_last               12112
_journal_paper_doi               10.1021/jacs.7b05458
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C97 H93 Cl6 N11 O14'
_chemical_formula_weight         1849.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                97.556(4)
_cell_angle_beta                 101.633(4)
_cell_angle_gamma                117.144(3)
_cell_formula_units_Z            2
_cell_length_a                   15.6530(14)
_cell_length_b                   16.8518(17)
_cell_length_c                   21.323(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.62
_cell_measurement_theta_min      2.42
_cell_volume                     4738.4(9)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45658
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.861
_diffrn_reflns_theta_min         1.009
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.558
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1367
_refine_ls_number_reflns         26215
_refine_ls_number_restraints     381
_refine_ls_restrained_S_all      2.023
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.1114
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3108
_refine_ls_wR_factor_ref         0.3323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16356
_reflns_number_total             26215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b05458_si_002.cif
_cod_data_source_block           mo_SKXDR10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4131439
_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_min   0.907
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2014-3
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
C1 C 0.7567(2) 0.2977(2) 0.21147(16) 0.0300(7) Uani 1 1 d . . . . .
C2 C 0.6891(2) 0.2113(3) 0.21425(17) 0.0328(7) Uani 1 1 d . . . . .
H2 H 0.6658 0.2018 0.2519 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6564(2) 0.1388(3) 0.16006(16) 0.0309(7) Uani 1 1 d . . . . .
C4 C 0.5896(2) 0.0058(3) 0.08696(17) 0.0322(7) Uani 1 1 d . . . . .
C5 C 0.6860(2) 0.1507(2) 0.10270(16) 0.0300(7) Uani 1 1 d . . . . .
C6 C 0.7513(2) 0.2390(2) 0.09896(16) 0.0301(7) Uani 1 1 d . . . . .
H6 H 0.7705 0.2490 0.0600 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7871(2) 0.3117(2) 0.15389(16) 0.0291(7) Uani 1 1 d . . . . .
C8 C 0.5257(2) -0.0939(3) 0.05820(17) 0.0327(7) Uani 1 1 d . . . . .
C9 C 0.4442(2) -0.1461(3) 0.08106(17) 0.0333(8) Uani 1 1 d . . . . .
H9 H 0.4332 -0.1182 0.1180 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3803(2) -0.2383(3) 0.04924(16) 0.0312(7) Uani 1 1 d . . . . .
C11 C 0.4725(2) -0.2320(3) -0.02384(18) 0.0358(8) Uani 1 1 d . . . . .
C12 C 0.5401(2) -0.1386(3) 0.00507(17) 0.0331(7) Uani 1 1 d . . . . .
H12 H 0.5950 -0.1059 -0.0112 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2874(2) -0.2931(3) 0.06752(18) 0.0333(8) Uani 1 1 d . . . . .
C14 C 0.2194(3) -0.3842(3) 0.03301(19) 0.0394(8) Uani 1 1 d . . . . .
H14 H 0.2312 -0.4134 -0.0029 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1342(3) -0.4315(3) 0.0520(2) 0.0466(10) Uani 1 1 d . . . . .
H15 H 0.0870 -0.4942 0.0297 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1185(3) -0.3875(3) 0.1029(2) 0.0462(10) Uani 1 1 d . . . . .
H16 H 0.0603 -0.4188 0.1167 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1892(3) -0.2961(3) 0.1343(2) 0.0440(9) Uani 1 1 d . . . . .
H17 H 0.1776 -0.2656 0.1696 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4822(3) -0.2802(3) -0.0822(2) 0.0427(9) Uani 1 1 d . . . . .
C19 C 0.3989(3) -0.3636(3) -0.1236(2) 0.0535(11) Uani 1 1 d . . . . .
H19 H 0.3380 -0.3924 -0.1123 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4088(5) -0.4023(5) -0.1817(3) 0.0806(18) Uani 1 1 d . . . . .
H20 H 0.3536 -0.4566 -0.2122 0.097 Uiso 1 1 calc R U . . .
C21 C 0.5032(6) -0.3589(5) -0.1942(3) 0.0856(19) Uani 1 1 d . . . . .
H21 H 0.5137 -0.3845 -0.2324 0.103 Uiso 1 1 calc R U . . .
C22 C 0.5780(4) -0.2797(4) -0.1498(3) 0.0698(15) Uani 1 1 d . . . . .
H22 H 0.6411 -0.2515 -0.1585 0.084 Uiso 1 1 calc R U . . .
C23 C 1.0023(2) 0.5039(2) 0.28213(16) 0.0290(7) Uani 1 1 d . . . . .
H23 H 0.9433 0.5106 0.2618 0.035 Uiso 1 1 calc R U . . .
C24 C 1.0887(3) 0.6017(2) 0.31881(17) 0.0323(7) Uani 1 1 d . . . . .
H24A H 1.1486 0.5984 0.3409 0.039 Uiso 1 1 calc R U . . .
H24B H 1.1063 0.6389 0.2864 0.039 Uiso 1 1 calc R U . . .
C25 C 1.0607(3) 0.6493(3) 0.3705(2) 0.0455(10) Uani 1 1 d . . . . .
H25A H 1.0008 0.6519 0.3490 0.068 Uiso 1 1 calc R U . . .
H25B H 1.1167 0.7121 0.3917 0.068 Uiso 1 1 calc R U . . .
H25C H 1.0468 0.6145 0.4041 0.068 Uiso 1 1 calc R U . . .
C26 C 1.0247(2) 0.4601(2) 0.22519(15) 0.0259(6) Uani 1 1 d . . . . .
C27 C 0.9528(2) 0.4145(2) 0.16339(16) 0.0271(7) Uani 1 1 d . . . . .
C28 C 0.9742(2) 0.3792(2) 0.11018(16) 0.0264(6) Uani 1 1 d . . . . .
H28 H 0.9262 0.3532 0.0675 0.032 Uiso 1 1 calc R U . . .
C29 C 1.0654(2) 0.3817(2) 0.11906(15) 0.0235(6) Uani 1 1 d . . . . .
C30 C 1.1397(2) 0.4249(2) 0.17965(15) 0.0256(6) Uani 1 1 d . . . . .
C31 C 1.1170(2) 0.4644(2) 0.23139(15) 0.0272(7) Uani 1 1 d . . . . .
H31 H 1.1674 0.4958 0.2730 0.033 Uiso 1 1 calc R U . . .
C32 C 1.0258(2) 0.2424(2) 0.05251(14) 0.0250(6) Uani 1 1 d . . . . .
C33 C 0.9263(2) 0.1930(2) 0.01300(15) 0.0265(7) Uani 1 1 d . . . . .
H33 H 0.8966 0.2245 -0.0080 0.032 Uiso 1 1 calc R U . . .
C34 C 0.8697(2) 0.0979(2) 0.00367(15) 0.0269(7) Uani 1 1 d . . . . .
C35 C 0.9146(2) 0.0507(2) 0.03225(15) 0.0289(7) Uani 1 1 d . . . . .
C36 C 1.0154(2) 0.0994(2) 0.06967(15) 0.0277(7) Uani 1 1 d . . . . .
H36 H 1.0469 0.0677 0.0881 0.033 Uiso 1 1 calc R U . . .
C37 C 1.0696(2) 0.1939(2) 0.07992(14) 0.0268(7) Uani 1 1 d . . . . .
C38 C 0.7393(2) 0.0015(2) -0.09955(16) 0.0323(8) Uani 1 1 d . . . . .
C39 C 0.6350(3) -0.0273(3) -0.14157(19) 0.0449(10) Uani 1 1 d . . . . .
H39A H 0.5856 -0.0683 -0.1216 0.054 Uiso 1 1 calc R U . . .
H39B H 0.6281 0.0284 -0.1404 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6091(3) -0.0758(4) -0.2121(2) 0.0667(15) Uani 1 1 d . . . . .
H40A H 0.6611 -0.0386 -0.2314 0.100 Uiso 1 1 calc R U . . .
H40B H 0.5441 -0.0848 -0.2370 0.100 Uiso 1 1 calc R U . . .
H40C H 0.6051 -0.1359 -0.2144 0.100 Uiso 1 1 calc R U . . .
C41 C 0.8690(3) -0.1052(3) 0.05087(16) 0.0323(7) Uani 1 1 d . . . . .
C42 C 0.7825(3) -0.2051(3) 0.02586(19) 0.0406(9) Uani 1 1 d . . . . .
H42A H 0.7351 -0.2119 -0.0157 0.049 Uiso 1 1 calc R U . . .
H42B H 0.8095 -0.2466 0.0161 0.049 Uiso 1 1 calc R U . . .
C43 C 0.7273(4) -0.2326(4) 0.0763(3) 0.0660(13) Uani 1 1 d . . . . .
H43A H 0.7730 -0.2302 0.1164 0.099 Uiso 1 1 calc R U . . .
H43B H 0.6703 -0.2955 0.0581 0.099 Uiso 1 1 calc R U . . .
H43C H 0.7027 -0.1901 0.0873 0.099 Uiso 1 1 calc R U . . .
C44 C 1.2397(2) 0.4260(2) 0.18916(15) 0.0260(6) Uani 1 1 d . . . . .
H44 H 1.2454 0.4106 0.1438 0.031 Uiso 1 1 calc R U . . .
C45 C 1.3313(2) 0.5212(2) 0.22548(17) 0.0333(7) Uani 1 1 d . . . . .
H45A H 1.3249 0.5418 0.2691 0.040 Uiso 1 1 calc R U . . .
H45B H 1.3927 0.5157 0.2335 0.040 Uiso 1 1 calc R U . . .
C46 C 1.3428(3) 0.5928(3) 0.1876(2) 0.0545(11) Uani 1 1 d . . . . .
H46A H 1.3362 0.5680 0.1416 0.082 Uiso 1 1 calc R U . . .
H46B H 1.4092 0.6478 0.2079 0.082 Uiso 1 1 calc R U . . .
H46C H 1.2906 0.6093 0.1887 0.082 Uiso 1 1 calc R U . . .
C47 C 1.2377(2) 0.3498(2) 0.22087(15) 0.0244(6) Uani 1 1 d . . . . .
C48 C 1.2024(2) 0.2618(2) 0.18232(15) 0.0266(7) Uani 1 1 d . . . . .
C49 C 1.2080(2) 0.1927(2) 0.20960(15) 0.0268(7) Uani 1 1 d . . . . .
H49 H 1.1845 0.1333 0.1821 0.032 Uiso 1 1 calc R U . . .
C50 C 1.2485(2) 0.2126(2) 0.27753(15) 0.0245(6) Uani 1 1 d . . . . .
C51 C 1.2810(2) 0.2983(2) 0.31906(14) 0.0238(6) Uani 1 1 d . . . . .
C52 C 1.2744(2) 0.3648(2) 0.28979(15) 0.0253(6) Uani 1 1 d . . . . .
H52 H 1.2956 0.4233 0.3176 0.030 Uiso 1 1 calc R U . . .
C53 C 1.1832(2) 0.0702(2) 0.30687(15) 0.0269(7) Uani 1 1 d . . . . .
C54 C 1.1286(2) -0.0060(2) 0.25184(16) 0.0300(7) Uani 1 1 d . . . . .
H54 H 1.1445 -0.0021 0.2112 0.036 Uiso 1 1 calc R U . . .
C55 C 1.0516(3) -0.0870(2) 0.25639(16) 0.0311(7) Uani 1 1 d . . . . .
C56 C 1.0291(3) -0.0947(2) 0.31590(16) 0.0302(7) Uani 1 1 d . . . . .
C57 C 1.0849(3) -0.0182(2) 0.37074(16) 0.0303(7) Uani 1 1 d . . . . .
H57 H 1.0709 -0.0229 0.4119 0.036 Uiso 1 1 calc R U . . .
C58 C 1.1591(2) 0.0630(2) 0.36607(15) 0.0273(7) Uani 1 1 d . . . . .
C59 C 0.9813(3) -0.2465(3) 0.18851(18) 0.0390(9) Uani 1 1 d . . . . .
C60 C 0.9330(3) -0.3049(3) 0.1175(2) 0.0486(10) Uani 1 1 d . . . . .
H60A H 0.9850 -0.3084 0.0994 0.058 Uiso 1 1 calc R U . . .
H60B H 0.9028 -0.2757 0.0903 0.058 Uiso 1 1 calc R U . . .
C61 C 0.8520(5) -0.4017(4) 0.1137(3) 0.099(2) Uani 1 1 d . . . . .
H61A H 0.8768 -0.4245 0.1491 0.149 Uiso 1 1 calc R U . . .
H61B H 0.8352 -0.4427 0.0706 0.149 Uiso 1 1 calc R U . . .
H61C H 0.7919 -0.4004 0.1190 0.149 Uiso 1 1 calc R U . . .
C62 C 0.8903(3) -0.1946(3) 0.35579(19) 0.0395(8) Uani 1 1 d . . . . .
C63 C 0.8226(3) -0.2944(3) 0.3514(2) 0.0550(11) Uani 1 1 d D U . . .
H63A H 0.7955 -0.3003 0.3897 0.066 Uiso 0.5 1 calc R U P A 1
H63B H 0.8603 -0.3281 0.3515 0.066 Uiso 0.5 1 calc R U P A 1
H63C H 0.7660 -0.2985 0.3675 0.066 Uiso 0.5 1 calc R U P B 2
H63D H 0.8608 -0.3131 0.3831 0.066 Uiso 0.5 1 calc R U P B 2
C64 C 0.7359(10) -0.3342(11) 0.2860(6) 0.110(6) Uani 0.5 1 d D U P C 1
H64A H 0.6926 -0.3074 0.2894 0.166 Uiso 0.5 1 calc R U P C 1
H64B H 0.6963 -0.4014 0.2780 0.166 Uiso 0.5 1 calc R U P C 1
H64C H 0.7638 -0.3192 0.2492 0.166 Uiso 0.5 1 calc R U P C 1
C64' C 0.7779(13) -0.3657(9) 0.2857(5) 0.092(5) Uani 0.5 1 d D U P C 2
H64D H 0.7216 -0.4225 0.2883 0.138 Uiso 0.5 1 calc R U P C 2
H64E H 0.8294 -0.3787 0.2757 0.138 Uiso 0.5 1 calc R U P C 2
H64F H 0.7540 -0.3420 0.2507 0.138 Uiso 0.5 1 calc R U P C 2
C65 C 1.3211(2) 0.3146(2) 0.39379(14) 0.0243(6) Uani 1 1 d . . . . .
H65 H 1.3462 0.2704 0.4005 0.029 Uiso 1 1 calc R U . . .
C66 C 1.4103(2) 0.4116(2) 0.42766(16) 0.0293(7) Uani 1 1 d . . . . .
H66A H 1.3891 0.4576 0.4206 0.035 Uiso 1 1 calc R U . . .
H66B H 1.4313 0.4182 0.4759 0.035 Uiso 1 1 calc R U . . .
C67 C 1.4996(2) 0.4312(3) 0.40100(19) 0.0416(9) Uani 1 1 d . . . . .
H67A H 1.5211 0.3860 0.4082 0.062 Uiso 1 1 calc R U . . .
H67B H 1.5552 0.4935 0.4242 0.062 Uiso 1 1 calc R U . . .
H67C H 1.4797 0.4266 0.3535 0.062 Uiso 1 1 calc R U . . .
C68 C 1.2342(2) 0.2883(2) 0.42369(14) 0.0240(6) Uani 1 1 d . . . . .
C69 C 1.1835(2) 0.2000(2) 0.43341(14) 0.0249(6) Uani 1 1 d . . . . .
C70 C 1.1039(2) 0.1740(2) 0.46081(15) 0.0256(6) Uani 1 1 d . . . . .
H70 H 1.0713 0.1142 0.4680 0.031 Uiso 1 1 calc R U . . .
C71 C 1.0734(2) 0.2375(2) 0.47732(15) 0.0248(6) Uani 1 1 d . . . . .
C72 C 1.1207(2) 0.3261(2) 0.46861(14) 0.0249(6) Uani 1 1 d . . . . .
C73 C 1.2007(2) 0.3494(2) 0.44118(14) 0.0246(6) Uani 1 1 d . . . . .
H73 H 1.2333 0.4093 0.4342 0.029 Uiso 1 1 calc R U . . .
C74 C 0.9003(2) 0.1514(2) 0.46900(16) 0.0285(7) Uani 1 1 d . . . . .
C75 C 0.8626(2) 0.0569(2) 0.45912(16) 0.0293(7) Uani 1 1 d . . . . .
H75 H 0.9060 0.0350 0.4768 0.035 Uiso 1 1 calc R U . . .
C76 C 0.7628(2) -0.0063(2) 0.42402(16) 0.0304(7) Uani 1 1 d . . . . .
C77 C 0.7000(2) 0.0270(3) 0.39726(17) 0.0333(8) Uani 1 1 d . . . . .
C78 C 0.7371(2) 0.1212(3) 0.40776(17) 0.0320(7) Uani 1 1 d . . . . .
H78 H 0.6937 0.1432 0.3903 0.038 Uiso 1 1 calc R U . . .
C79 C 0.8368(2) 0.1841(2) 0.44337(16) 0.0294(7) Uani 1 1 d . . . . .
C80 C 0.6491(3) -0.1621(3) 0.43225(17) 0.0384(8) Uani 1 1 d . . . . .
C81 C 0.6324(3) -0.2584(3) 0.4243(2) 0.0487(10) Uani 1 1 d D U . . .
H81A H 0.5924 -0.2886 0.4533 0.058 Uiso 0.5 1 calc R U P D 1
H81B H 0.6981 -0.2558 0.4385 0.058 Uiso 0.5 1 calc R U P D 1
H81C H 0.6199 -0.2784 0.4648 0.058 Uiso 0.5 1 calc R U P E 2
H81D H 0.6943 -0.2582 0.4199 0.058 Uiso 0.5 1 calc R U P E 2
C82 C 0.5781(8) -0.3152(10) 0.3534(4) 0.051(3) Uani 0.5 1 d D U P F 1
H82A H 0.5133 -0.3175 0.3391 0.076 Uiso 0.5 1 calc R U P F 1
H82B H 0.5669 -0.3780 0.3503 0.076 Uiso 0.5 1 calc R U P F 1
H82C H 0.6190 -0.2871 0.3249 0.076 Uiso 0.5 1 calc R U P F 1
C82' C 0.5455(12) -0.3269(14) 0.3652(8) 0.107(7) Uani 0.5 1 d D U P F 2
H82D H 0.4823 -0.3375 0.3734 0.161 Uiso 0.5 1 calc R U P F 2
H82E H 0.5461 -0.3853 0.3576 0.161 Uiso 0.5 1 calc R U P F 2
H82F H 0.5516 -0.3026 0.3260 0.161 Uiso 0.5 1 calc R U P F 2
C83 C 0.5463(3) -0.0377(3) 0.30266(18) 0.0387(9) Uani 1 1 d . . . . .
C84 C 0.4379(3) -0.1147(4) 0.2762(2) 0.0570(12) Uani 1 1 d . . . . .
H84A H 0.3952 -0.0858 0.2768 0.068 Uiso 1 1 calc R U . . .
H84B H 0.4260 -0.1422 0.2292 0.068 Uiso 1 1 calc R U . . .
C85 C 0.4000(3) -0.1913(3) 0.3083(3) 0.0621(13) Uani 1 1 d . . . . .
H85A H 0.4379 -0.2240 0.3061 0.093 Uiso 1 1 calc R U . . .
H85B H 0.3286 -0.2341 0.2853 0.093 Uiso 1 1 calc R U . . .
H85C H 0.4084 -0.1666 0.3547 0.093 Uiso 1 1 calc R U . . .
C86 C 1.0843(2) 0.3941(2) 0.48732(15) 0.0270(7) Uani 1 1 d . . . . .
H86 H 1.0471 0.3722 0.5201 0.032 Uiso 1 1 calc R U . . .
C87 C 1.1698(2) 0.4927(2) 0.52143(17) 0.0312(7) Uani 1 1 d . . . . .
H87A H 1.2141 0.5136 0.4929 0.037 Uiso 1 1 calc R U . . .
H87B H 1.1409 0.5338 0.5263 0.037 Uiso 1 1 calc R U . . .
C88 C 1.2317(3) 0.5016(3) 0.58854(17) 0.0358(8) Uani 1 1 d . . . . .
H88A H 1.1889 0.4836 0.6177 0.054 Uiso 1 1 calc R U . . .
H88B H 1.2859 0.5657 0.6075 0.054 Uiso 1 1 calc R U . . .
H88C H 1.2607 0.4612 0.5841 0.054 Uiso 1 1 calc R U . . .
C89 C 1.0088(2) 0.3880(2) 0.42716(15) 0.0267(7) Uani 1 1 d . . . . .
C90 C 0.9055(2) 0.3280(2) 0.41408(16) 0.0278(7) Uani 1 1 d . . . . .
C91 C 0.8356(2) 0.3242(2) 0.36081(16) 0.0292(7) Uani 1 1 d . . . . .
H91 H 0.7658 0.2847 0.3538 0.035 Uiso 1 1 calc R U . . .
C92 C 0.8674(2) 0.3779(2) 0.31809(16) 0.0287(7) Uani 1 1 d . . . . .
C93 C 0.9691(2) 0.4399(2) 0.32773(16) 0.0282(7) Uani 1 1 d . . . . .
C94 C 1.0377(2) 0.4428(2) 0.38239(16) 0.0284(7) Uani 1 1 d . . . . .
H94 H 1.1073 0.4836 0.3899 0.034 Uiso 1 1 calc R U . . .
N1 N 0.59341(19) 0.0448(2) 0.14871(14) 0.0333(6) Uani 1 1 d . . . . .
H1 H 0.5622 0.0160 0.1757 0.040 Uiso 1 1 calc R U . . .
N2 N 0.64340(19) 0.0660(2) 0.05730(14) 0.0316(6) Uani 1 1 d . . . . .
N3 N 0.2729(2) -0.2482(2) 0.11766(15) 0.0382(7) Uani 1 1 d . . . . .
N4 N 0.3934(2) -0.2819(2) -0.00220(14) 0.0345(7) Uani 1 1 d . . . . .
N5 N 0.5705(3) -0.2384(3) -0.09544(19) 0.0540(10) Uani 1 1 d . . . . .
N6 N 0.76729(19) 0.05033(19) -0.03625(13) 0.0296(6) Uani 1 1 d . . . . .
H6A H 0.7214 0.0528 -0.0194 0.035 Uiso 1 1 calc R U . . .
N7 N 0.8529(2) -0.0464(2) 0.01954(14) 0.0324(6) Uani 1 1 d . . . . .
H7 H 0.7967 -0.0717 -0.0131 0.039 Uiso 1 1 calc R U . . .
N8 N 0.9961(2) -0.1600(2) 0.19684(14) 0.0340(7) Uani 1 1 d . . . . .
H8 H 0.9689 -0.1471 0.1622 0.041 Uiso 1 1 calc R U . . .
N9 N 0.9555(2) -0.1805(2) 0.32080(15) 0.0366(7) Uani 1 1 d . . . . .
H9A H 0.9522 -0.2301 0.2984 0.044 Uiso 1 1 calc R U . . .
N10 N 0.7304(2) -0.1010(2) 0.41625(14) 0.0342(6) Uani 1 1 d . . . . .
H10 H 0.7652 -0.1225 0.3998 0.041 Uiso 1 1 calc R U . . .
N11 N 0.5978(2) -0.0370(2) 0.36150(15) 0.0362(7) Uani 1 1 d . . . . .
H11 H 0.5648 -0.0807 0.3799 0.043 Uiso 1 1 calc R U . . .
O1 O 0.79542(17) 0.37420(17) 0.26424(11) 0.0316(5) Uani 1 1 d . . . . .
O2 O 0.85596(16) 0.40210(16) 0.15387(11) 0.0297(5) Uani 1 1 d . . . . .
O3 O 1.08056(16) 0.33814(16) 0.06461(10) 0.0266(5) Uani 1 1 d . . . . .
O4 O 1.17242(15) 0.24488(16) 0.11353(10) 0.0278(5) Uani 1 1 d . . . . .
O5 O 1.26565(16) 0.14858(16) 0.30505(10) 0.0283(5) Uani 1 1 d . . . . .
O6 O 1.21834(16) 0.13799(16) 0.42164(10) 0.0277(5) Uani 1 1 d . . . . .
O7 O 0.99723(16) 0.21266(16) 0.50880(11) 0.0293(5) Uani 1 1 d . . . . .
O8 O 0.87198(17) 0.27833(17) 0.45997(11) 0.0311(5) Uani 1 1 d . . . . .
O9 O 0.79724(19) -0.0164(2) -0.12093(12) 0.0450(7) Uani 1 1 d . . . . .
O10 O 0.9438(2) -0.0813(2) 0.09635(13) 0.0461(7) Uani 1 1 d . . . . .
O11 O 1.0049(2) -0.2770(2) 0.23433(14) 0.0511(8) Uani 1 1 d . . . . .
O12 O 0.8852(2) -0.1315(2) 0.38884(14) 0.0444(6) Uani 1 1 d . . . . .
O13 O 0.5901(2) -0.1409(2) 0.45002(13) 0.0463(7) Uani 1 1 d . . . . .
O14 O 0.5844(2) 0.0200(2) 0.27241(13) 0.0459(7) Uani 1 1 d . . . . .
Cl1B Cl 0.6286(6) -0.1706(5) 0.2174(4) 0.080(2) Uani 0.2 1 d D U P G 1
Cl2B Cl 0.8368(7) -0.0608(10) 0.2227(9) 0.149(4) Uani 0.2 1 d D U P G 1
C1B C 0.7246(11) -0.0604(10) 0.2230(17) 0.072(5) Uani 0.2 1 d D U P G 1
H1B1 H 0.7363 -0.0175 0.2643 0.086 Uiso 0.2 1 calc R U P G 1
H1B2 H 0.7040 -0.0382 0.1851 0.086 Uiso 0.2 1 calc R U P G 1
Cl1A Cl 0.9166(7) 0.1854(7) 0.1882(4) 0.075(2) Uani 0.2 1 d D U P H 2
Cl2A Cl 0.9337(6) 0.1258(10) 0.3079(4) 0.134(4) Uani 0.2 1 d D U P H 2
C1A C 0.9915(8) 0.2137(9) 0.2708(6) 0.046(3) Uani 0.2 1 d D U P H 2
H1A1 H 1.0586 0.2226 0.2710 0.056 Uiso 0.2 1 calc R U P H 2
H1A2 H 1.0007 0.2721 0.2961 0.056 Uiso 0.2 1 calc R U P H 2
Cl1C Cl 0.8287(10) 0.0414(9) 0.2446(6) 0.129(3) Uani 0.2 1 d D U P I 3
Cl2C Cl 0.9504(12) 0.2039(11) 0.2175(9) 0.141(5) Uani 0.2 1 d D U P I 3
C1C C 0.9351(16) 0.1547(12) 0.2841(10) 0.104(5) Uani 0.2 1 d D U P I 3
H1C1 H 0.9207 0.1895 0.3176 0.125 Uiso 0.2 1 calc R U P I 3
H1C2 H 0.9954 0.1515 0.3054 0.125 Uiso 0.2 1 calc R U P I 3
Cl1D Cl 0.8523(10) 0.0779(10) 0.1813(6) 0.134(3) Uani 0.2 1 d D U P J 4
Cl2D Cl 0.7887(14) -0.0608(8) 0.2479(6) 0.143(4) Uani 0.2 1 d D U P J 4
C1D C 0.8974(14) 0.0369(16) 0.2462(12) 0.101(5) Uani 0.2 1 d D U P J 4
H1D1 H 0.9471 0.0202 0.2364 0.122 Uiso 0.2 1 calc R U P J 4
H1D2 H 0.9288 0.0841 0.2891 0.122 Uiso 0.2 1 calc R U P J 4
C1R C 0.4470(8) -0.5279(7) 0.0835(5) 0.106(3) Uani 0.5 1 d D U P . .
H1R1 H 0.4751 -0.5626 0.0625 0.127 Uiso 0.5 1 calc R U P . .
H1R2 H 0.4068 -0.5656 0.1096 0.127 Uiso 0.5 1 calc R U P . .
Cl1R Cl 0.5469(2) -0.4241(3) 0.13767(19) 0.0953(10) Uani 0.5 1 d D U P . .
Cl2R Cl 0.3705(4) -0.5146(5) 0.0237(2) 0.163(2) Uani 0.5 1 d D U P . .
Cl1T Cl 1.3555(4) 0.6216(4) 0.4169(2) 0.0615(10) Uani 0.45 1 d D U P K 1
Cl2T Cl 1.3776(9) 0.7237(6) 0.5489(4) 0.168(4) Uani 0.45 1 d D U P K 1
C1T C 1.3712(15) 0.7238(9) 0.4671(6) 0.099(4) Uani 0.45 1 d D U P K 1
H1T1 H 1.4336 0.7772 0.4657 0.118 Uiso 0.45 1 calc R U P K 1
H1T2 H 1.3143 0.7328 0.4474 0.118 Uiso 0.45 1 calc R U P K 1
C1U C 1.4279(10) 0.8088(16) 0.5262(7) 0.074(5) Uani 0.2 1 d D U P L 2
H1U1 H 1.4342 0.8690 0.5224 0.089 Uiso 0.2 1 calc R U P L 2
H1U2 H 1.4669 0.7959 0.4992 0.089 Uiso 0.2 1 calc R U P L 2
Cl1U Cl 1.4838(9) 0.8195(9) 0.6101(5) 0.130(4) Uani 0.2 1 d D U P L 2
Cl2U Cl 1.2999(5) 0.7229(4) 0.4912(3) 0.0622(17) Uani 0.2 1 d D U P L 2
C1W C 1.337(2) 0.720(2) 0.4898(7) 0.122(7) Uani 0.35 1 d D U P M 3
H1W1 H 1.2657 0.6912 0.4893 0.147 Uiso 0.35 1 calc R U P M 3
H1W2 H 1.3526 0.7749 0.4716 0.147 Uiso 0.35 1 calc R U P M 3
Cl1W Cl 1.3572(8) 0.6410(8) 0.4410(5) 0.125(3) Uani 0.35 1 d D U P M 3
Cl2W Cl 1.4172(7) 0.7554(6) 0.5735(4) 0.116(3) Uani 0.35 1 d D U P M 3
C1X C 1.6799(7) 1.0304(9) 0.5731(5) 0.072(3) Uani 0.5 1 d D U P N 2
H1X1 H 1.6590 0.9700 0.5836 0.086 Uiso 0.5 1 calc R U P N 2
H1X2 H 1.7184 1.0342 0.5408 0.086 Uiso 0.5 1 calc R U P N 2
Cl1X Cl 1.75657(17) 1.11435(19) 0.64274(16) 0.0657(7) Uani 0.5 1 d D U P N 2
Cl2X Cl 1.5715(3) 1.0341(3) 0.53523(19) 0.1026(10) Uiso 0.5 1 d D U P N 2
C1Y C 1.668(3) 0.9809(10) 0.5609(16) 0.113(7) Uani 0.2 1 d D U P O 1
H1Y1 H 1.7139 0.9558 0.5666 0.136 Uiso 0.2 1 calc R U P O 1
H1Y2 H 1.6284 0.9605 0.5136 0.136 Uiso 0.2 1 calc R U P O 1
Cl1Y Cl 1.5863(5) 0.9428(4) 0.6106(3) 0.0658(16) Uani 0.2 1 d D U P O 1
Cl2Y Cl 1.7352(9) 1.1025(7) 0.5881(7) 0.104(3) Uani 0.2 1 d D U P O 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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_3
C2 C1 O1 121.2(3) .
C2 C1 C7 120.8(3) .
O1 C1 C7 117.9(3) .
C1 C2 C3 117.3(3) .
C2 C3 N1 131.4(3) .
C2 C3 C5 122.9(3) .
N1 C3 C5 105.6(3) .
N2 C4 N1 113.9(3) .
N2 C4 C8 125.8(3) .
N1 C4 C8 120.2(3) .
N2 C5 C6 130.1(3) .
N2 C5 C3 110.3(3) .
C6 C5 C3 119.6(3) .
C7 C6 C5 117.9(3) .
C6 C7 O2 120.5(3) .
C6 C7 C1 121.4(3) .
O2 C7 C1 118.1(3) .
C12 C8 C9 118.1(3) .
C12 C8 C4 121.1(3) .
C9 C8 C4 120.7(3) .
C10 C9 C8 119.3(3) .
N4 C10 C9 122.9(3) .
N4 C10 C13 116.2(3) .
C9 C10 C13 120.7(3) .
N4 C11 C12 122.9(3) .
N4 C11 C18 116.7(3) .
C12 C11 C18 120.3(3) .
C8 C12 C11 118.9(3) .
N3 C13 C14 122.9(3) .
N3 C13 C10 116.0(3) .
C14 C13 C10 121.1(3) .
C15 C14 C13 118.5(4) .
C16 C15 C14 119.5(4) .
C15 C16 C17 118.5(4) .
N3 C17 C16 123.8(4) .
N5 C18 C19 123.1(4) .
N5 C18 C11 116.9(4) .
C19 C18 C11 119.8(4) .
C20 C19 C18 117.8(5) .
C19 C20 C21 118.5(6) .
C22 C21 C20 118.0(5) .
N5 C22 C21 125.5(5) .
C26 C23 C93 111.2(3) .
C26 C23 C24 112.3(3) .
C93 C23 C24 113.8(3) .
C25 C24 C23 111.9(3) .
C31 C26 C27 116.8(3) .
C31 C26 C23 122.5(3) .
C27 C26 C23 120.8(3) .
C28 C27 C26 121.4(3) .
C28 C27 O2 118.1(3) .
C26 C27 O2 120.5(3) .
C29 C28 C27 119.9(3) .
C28 C29 C30 121.3(3) .
C28 C29 O3 117.9(3) .
C30 C29 O3 120.8(2) .
C29 C30 C31 116.8(3) .
C29 C30 C44 120.9(3) .
C31 C30 C44 122.3(3) .
C26 C31 C30 123.6(3) .
C33 C32 O3 120.8(3) .
C33 C32 C37 118.5(3) .
O3 C32 C37 120.8(3) .
C32 C33 C34 120.9(3) .
C33 C34 C35 119.7(3) .
C33 C34 N6 119.0(3) .
C35 C34 N6 121.3(3) .
C36 C35 C34 119.5(3) .
C36 C35 N7 123.8(3) .
C34 C35 N7 116.6(3) .
C37 C36 C35 120.0(3) .
C36 C37 C32 121.3(3) .
C36 C37 O4 121.9(3) .
C32 C37 O4 116.6(3) .
O9 C38 N6 120.8(3) .
O9 C38 C39 122.8(3) .
N6 C38 C39 116.4(3) .
C40 C39 C38 114.9(3) .
O10 C41 N7 123.6(3) .
O10 C41 C42 122.4(3) .
N7 C41 C42 114.0(3) .
C43 C42 C41 111.2(3) .
C47 C44 C30 110.2(3) .
C47 C44 C45 113.2(2) .
C30 C44 C45 113.3(3) .
C46 C45 C44 113.0(3) .
C48 C47 C52 116.6(3) .
C48 C47 C44 121.0(3) .
C52 C47 C44 122.4(3) .
C47 C48 O4 119.0(3) .
C47 C48 C49 122.2(3) .
O4 C48 C49 118.3(3) .
C50 C49 C48 118.7(3) .
C49 C50 C51 121.8(3) .
C49 C50 O5 119.6(3) .
C51 C50 O5 118.3(3) .
C52 C51 C50 117.5(3) .
C52 C51 C65 123.3(3) .
C50 C51 C65 119.2(3) .
C51 C52 C47 123.2(3) .
O5 C53 C58 119.7(3) .
O5 C53 C54 120.9(3) .
C58 C53 C54 119.2(3) .
C55 C54 C53 120.1(3) .
C54 C55 C56 120.7(3) .
C54 C55 N8 116.5(3) .
C56 C55 N8 122.8(3) .
C55 C56 C57 118.6(3) .
C55 C56 N9 119.7(3) .
C57 C56 N9 121.6(3) .
C58 C57 C56 121.0(3) .
C57 C58 C53 120.3(3) .
C57 C58 O6 121.0(3) .
C53 C58 O6 118.4(3) .
O11 C59 N8 123.5(3) .
O11 C59 C60 121.6(3) .
N8 C59 C60 114.9(3) .
C59 C60 C61 110.9(4) .
O12 C62 N9 123.6(4) .
O12 C62 C63 122.5(4) .
N9 C62 C63 113.9(4) .
C62 C63 C64' 120.1(7) .
C62 C63 C64 107.3(7) .
C68 C65 C51 109.1(2) .
C68 C65 C66 113.8(2) .
C51 C65 C66 113.3(3) .
C67 C66 C65 112.0(3) .
C73 C68 C69 117.4(3) .
C73 C68 C65 122.2(3) .
C69 C68 C65 120.4(3) .
C70 C69 C68 121.8(3) .
C70 C69 O6 117.9(3) .
C68 C69 O6 120.0(3) .
C71 C70 C69 118.6(3) .
C70 C71 C72 122.2(3) .
C70 C71 O7 118.1(3) .
C72 C71 O7 119.5(3) .
C71 C72 C73 117.3(3) .
C71 C72 C86 120.5(3) .
C73 C72 C86 122.2(3) .
C68 C73 C72 122.8(3) .
O7 C74 C75 120.1(3) .
O7 C74 C79 120.1(3) .
C75 C74 C79 119.5(3) .
C74 C75 C76 121.5(3) .
C75 C76 C77 118.6(3) .
C75 C76 N10 118.1(3) .
C77 C76 N10 123.3(3) .
C78 C77 C76 119.9(3) .
C78 C77 N11 120.9(3) .
C76 C77 N11 119.1(3) .
C77 C78 C79 121.2(3) .
O8 C79 C78 121.5(3) .
O8 C79 C74 118.9(3) .
C78 C79 C74 119.2(3) .
O13 C80 N10 122.4(4) .
O13 C80 C81 121.4(4) .
N10 C80 C81 116.1(3) .
C80 C81 C82' 113.2(10) .
C80 C81 C82 111.6(7) .
O14 C83 N11 122.3(3) .
O14 C83 C84 122.4(3) .
N11 C83 C84 115.3(4) .
C85 C84 C83 120.4(4) .
C89 C86 C87 113.3(3) .
C89 C86 C72 109.6(2) .
C87 C86 C72 113.7(2) .
C88 C87 C86 113.1(3) .
C90 C89 C94 116.6(3) .
C90 C89 C86 121.0(3) .
C94 C89 C86 122.4(3) .
C91 C90 O8 119.0(3) .
C91 C90 C89 121.6(3) .
O8 C90 C89 119.0(3) .
C92 C91 C90 119.6(3) .
C91 C92 C93 122.4(3) .
C91 C92 O1 119.2(3) .
C93 C92 O1 118.3(3) .
C94 C93 C92 116.5(3) .
C94 C93 C23 122.0(3) .
C92 C93 C23 121.4(3) .
C93 C94 C89 123.2(3) .
C4 N1 C3 105.9(3) .
C4 N2 C5 104.2(3) .
C17 N3 C13 116.8(3) .
C10 N4 C11 117.8(3) .
C22 N5 C18 117.1(4) .
C38 N6 C34 121.3(3) .
C41 N7 C35 128.7(3) .
C59 N8 C55 126.6(3) .
C62 N9 C56 127.1(3) .
C80 N10 C76 125.1(3) .
C83 N11 C77 127.0(3) .
C1 O1 C92 113.3(2) .
C27 O2 C7 111.1(2) .
C32 O3 C29 111.1(2) .
C48 O4 C37 118.2(2) .
C53 O5 C50 117.5(2) .
C58 O6 C69 116.2(2) .
C74 O7 C71 116.4(2) .
C79 O8 C90 118.2(2) .
Cl1B C1B Cl2B 111.1(8) .
Cl2A C1A Cl1A 109.8(6) .
Cl2C C1C Cl1C 102.0(10) .
Cl2D C1D Cl1D 103.9(10) .
Cl2R C1R Cl1R 114.4(6) .
Cl2T C1T Cl1T 115.0(7) .
Cl2U C1U Cl1U 116.3(8) .
Cl1W C1W Cl2W 108.7(8) .
Cl1X C1X Cl2X 114.8(5) .
C1X Cl2X Cl2X 147.7(5) 2_876
Cl2Y C1Y Cl1Y 106.1(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.373(5) .
C1 O1 1.388(4) .
C1 C7 1.414(5) .
C2 C3 1.382(5) .
C3 N1 1.385(5) .
C3 C5 1.400(5) .
C4 N2 1.320(5) .
C4 N1 1.369(4) .
C4 C8 1.465(5) .
C5 N2 1.388(4) .
C5 C6 1.393(5) .
C6 C7 1.385(5) .
C7 O2 1.409(4) .
C8 C12 1.390(5) .
C8 C9 1.407(5) .
C9 C10 1.381(5) .
C10 N4 1.342(4) .
C10 C13 1.489(5) .
C11 N4 1.354(5) .
C11 C12 1.393(5) .
C11 C18 1.468(5) .
C13 N3 1.345(5) .
C13 C14 1.388(5) .
C14 C15 1.382(5) .
C15 C16 1.361(6) .
C16 C17 1.386(6) .
C17 N3 1.338(5) .
C18 N5 1.344(5) .
C18 C19 1.413(6) .
C19 C20 1.392(7) .
C20 C21 1.419(9) .
C21 C22 1.357(9) .
C22 N5 1.328(6) .
C23 C26 1.522(4) .
C23 C93 1.533(5) .
C23 C24 1.535(5) .
C24 C25 1.528(5) .
C26 C31 1.391(4) .
C26 C27 1.393(4) .
C27 C28 1.382(5) .
C27 O2 1.400(3) .
C28 C29 1.381(4) .
C29 C30 1.388(4) .
C29 O3 1.411(4) .
C30 C31 1.402(4) .
C30 C44 1.529(4) .
C32 C33 1.389(4) .
C32 O3 1.394(4) .
C32 C37 1.398(4) .
C33 C34 1.394(5) .
C34 C35 1.402(4) .
C34 N6 1.426(4) .
C35 C36 1.392(4) .
C35 N7 1.421(4) .
C36 C37 1.380(5) .
C37 O4 1.398(4) .
C38 O9 1.225(4) .
C38 N6 1.353(4) .
C38 C39 1.508(4) .
C39 C40 1.492(6) .
C41 O10 1.218(4) .
C41 N7 1.350(4) .
C41 C42 1.531(5) .
C42 C43 1.503(6) .
C44 C47 1.520(5) .
C44 C45 1.535(4) .
C45 C46 1.502(6) .
C47 C48 1.389(4) .
C47 C52 1.408(4) .
C48 O4 1.394(4) .
C48 C49 1.396(5) .
C49 C50 1.386(4) .
C50 C51 1.393(4) .
C50 O5 1.395(4) .
C51 C52 1.385(5) .
C51 C65 1.528(4) .
C53 O5 1.375(4) .
C53 C58 1.393(5) .
C53 C54 1.398(4) .
C54 C55 1.380(5) .
C55 C56 1.390(5) .
C55 N8 1.432(4) .
C56 C57 1.399(5) .
C56 N9 1.413(5) .
C57 C58 1.366(5) .
C58 O6 1.398(4) .
C59 O11 1.231(5) .
C59 N8 1.349(4) .
C59 C60 1.516(5) .
C60 C61 1.520(8) .
C62 O12 1.239(5) .
C62 N9 1.337(5) .
C62 C63 1.501(6) .
C63 C64' 1.513(8) .
C63 C64 1.548(8) .
C65 C68 1.526(4) .
C65 C66 1.531(4) .
C66 C67 1.528(4) .
C68 C73 1.394(4) .
C68 C69 1.399(5) .
C69 C70 1.396(4) .
C69 O6 1.399(3) .
C70 C71 1.389(4) .
C71 C72 1.390(5) .
C71 O7 1.411(4) .
C72 C73 1.403(4) .
C72 C86 1.537(4) .
C74 O7 1.382(4) .
C74 C75 1.391(5) .
C74 C79 1.395(4) .
C75 C76 1.392(4) .
C76 C77 1.402(5) .
C76 N10 1.411(5) .
C77 C78 1.386(5) .
C77 N11 1.421(4) .
C78 C79 1.392(5) .
C79 O8 1.388(4) .
C80 O13 1.237(5) .
C80 N10 1.367(5) .
C80 C81 1.502(6) .
C81 C82' 1.505(9) .
C81 C82 1.511(8) .
C83 O14 1.229(5) .
C83 N11 1.343(5) .
C83 C84 1.514(6) .
C84 C85 1.477(7) .
C86 C89 1.515(4) .
C86 C87 1.531(5) .
C87 C88 1.504(5) .
C89 C90 1.402(5) .
C89 C94 1.412(5) .
C90 C91 1.382(5) .
C90 O8 1.399(4) .
C91 C92 1.372(5) .
C92 C93 1.401(5) .
C92 O1 1.410(4) .
C93 C94 1.395(4) .
Cl1B C1B 1.745(10) .
Cl2B C1B 1.760(10) .
Cl1A C1A 1.772(9) .
Cl2A C1A 1.736(9) .
Cl1C C1C 1.799(13) .
Cl2C C1C 1.738(13) .
Cl1D C1D 1.786(13) .
Cl2D C1D 1.758(13) .
C1R Cl2R 1.677(8) .
C1R Cl1R 1.756(9) .
Cl1T C1T 1.788(9) .
Cl2T C1T 1.727(9) .
C1U Cl2U 1.770(10) .
C1U Cl1U 1.772(10) .
C1W Cl1W 1.768(10) .
C1W Cl2W 1.803(10) .
C1X Cl1X 1.682(8) .
C1X Cl2X 1.758(7) .
Cl2X Cl2X 2.106(7) 2_876
C1Y Cl2Y 1.765(10) .
C1Y Cl1Y 1.767(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -178.5(3) .
C7 C1 C2 C3 3.1(4) .
C1 C2 C3 N1 176.6(3) .
C1 C2 C3 C5 -2.6(5) .
C2 C3 C5 N2 178.6(3) .
N1 C3 C5 N2 -0.8(3) .
C2 C3 C5 C6 -0.1(5) .
N1 C3 C5 C6 -179.5(3) .
N2 C5 C6 C7 -176.2(3) .
C3 C5 C6 C7 2.2(4) .
C5 C6 C7 O2 177.9(3) .
C5 C6 C7 C1 -1.7(4) .
C2 C1 C7 C6 -1.0(4) .
O1 C1 C7 C6 -179.5(3) .
C2 C1 C7 O2 179.4(3) .
O1 C1 C7 O2 0.9(4) .
N2 C4 C8 C12 20.9(5) .
N1 C4 C8 C12 -162.5(3) .
N2 C4 C8 C9 -155.2(3) .
N1 C4 C8 C9 21.5(4) .
C12 C8 C9 C10 -1.7(5) .
C4 C8 C9 C10 174.5(3) .
C8 C9 C10 N4 1.5(5) .
C8 C9 C10 C13 -173.5(3) .
C9 C8 C12 C11 1.2(5) .
C4 C8 C12 C11 -175.0(3) .
N4 C11 C12 C8 -0.5(5) .
C18 C11 C12 C8 176.8(3) .
N4 C10 C13 N3 -177.9(3) .
C9 C10 C13 N3 -2.5(5) .
N4 C10 C13 C14 0.4(5) .
C9 C10 C13 C14 175.8(3) .
N3 C13 C14 C15 -1.6(5) .
C10 C13 C14 C15 -179.7(3) .
C13 C14 C15 C16 1.0(6) .
C14 C15 C16 C17 -0.1(6) .
C15 C16 C17 N3 -0.4(6) .
N4 C11 C18 N5 -166.1(3) .
C12 C11 C18 N5 16.4(5) .
N4 C11 C18 C19 17.8(5) .
C12 C11 C18 C19 -159.6(4) .
N5 C18 C19 C20 -1.7(7) .
C11 C18 C19 C20 174.1(4) .
C18 C19 C20 C21 3.3(8) .
C19 C20 C21 C22 -2.3(9) .
C20 C21 C22 N5 -0.6(10) .
C26 C23 C24 C25 173.4(3) .
C93 C23 C24 C25 -59.3(4) .
C93 C23 C26 C31 -83.8(4) .
C24 C23 C26 C31 44.9(4) .
C93 C23 C26 C27 97.3(4) .
C24 C23 C26 C27 -134.0(3) .
C31 C26 C27 C28 -2.9(5) .
C23 C26 C27 C28 176.1(3) .
C31 C26 C27 O2 176.1(3) .
C23 C26 C27 O2 -4.9(5) .
C26 C27 C28 C29 5.5(5) .
O2 C27 C28 C29 -173.5(3) .
C27 C28 C29 C30 -4.5(5) .
C27 C28 C29 O3 174.9(3) .
C28 C29 C30 C31 1.0(5) .
O3 C29 C30 C31 -178.5(3) .
C28 C29 C30 C44 179.1(3) .
O3 C29 C30 C44 -0.4(5) .
C27 C26 C31 C30 -0.8(5) .
C23 C26 C31 C30 -179.8(3) .
C29 C30 C31 C26 1.7(5) .
C44 C30 C31 C26 -176.4(3) .
O3 C32 C33 C34 -176.5(3) .
C37 C32 C33 C34 3.4(4) .
C32 C33 C34 C35 -2.7(5) .
C32 C33 C34 N6 178.8(3) .
C33 C34 C35 C36 0.0(5) .
N6 C34 C35 C36 178.6(3) .
C33 C34 C35 N7 -178.7(3) .
N6 C34 C35 N7 -0.2(4) .
C34 C35 C36 C37 1.8(5) .
N7 C35 C36 C37 -179.5(3) .
C35 C36 C37 C32 -1.0(5) .
C35 C36 C37 O4 -175.8(3) .
C33 C32 C37 C36 -1.5(5) .
O3 C32 C37 C36 178.4(3) .
C33 C32 C37 O4 173.5(3) .
O3 C32 C37 O4 -6.6(4) .
O9 C38 C39 C40 -2.4(6) .
N6 C38 C39 C40 176.3(4) .
O10 C41 C42 C43 68.7(5) .
N7 C41 C42 C43 -109.2(4) .
C29 C30 C44 C47 -97.5(4) .
C31 C30 C44 C47 80.5(4) .
C29 C30 C44 C45 134.4(3) .
C31 C30 C44 C45 -47.6(4) .
C47 C44 C45 C46 169.8(3) .
C30 C44 C45 C46 -63.7(4) .
C30 C44 C47 C48 88.4(3) .
C45 C44 C47 C48 -143.5(3) .
C30 C44 C47 C52 -94.0(3) .
C45 C44 C47 C52 34.0(4) .
C52 C47 C48 O4 -175.1(2) .
C44 C47 C48 O4 2.6(4) .
C52 C47 C48 C49 -3.5(4) .
C44 C47 C48 C49 174.2(3) .
C47 C48 C49 C50 1.2(4) .
O4 C48 C49 C50 172.8(2) .
C48 C49 C50 C51 1.7(4) .
C48 C49 C50 O5 -172.5(3) .
C49 C50 C51 C52 -1.9(4) .
O5 C50 C51 C52 172.4(2) .
C49 C50 C51 C65 177.6(2) .
O5 C50 C51 C65 -8.1(4) .
C50 C51 C52 C47 -0.7(4) .
C65 C51 C52 C47 179.8(3) .
C48 C47 C52 C51 3.3(4) .
C44 C47 C52 C51 -174.3(3) .
O5 C53 C54 C55 174.2(3) .
C58 C53 C54 C55 0.2(4) .
C53 C54 C55 C56 -1.7(4) .
C53 C54 C55 N8 176.8(3) .
C54 C55 C56 C57 1.2(5) .
N8 C55 C56 C57 -177.2(3) .
C54 C55 C56 N9 -174.9(3) .
N8 C55 C56 N9 6.7(5) .
C55 C56 C57 C58 0.9(5) .
N9 C56 C57 C58 176.9(3) .
C56 C57 C58 C53 -2.4(4) .
C56 C57 C58 O6 -176.6(3) .
O5 C53 C58 C57 -172.3(3) .
C54 C53 C58 C57 1.8(4) .
O5 C53 C58 O6 2.1(4) .
C54 C53 C58 O6 176.2(2) .
O11 C59 C60 C61 43.6(6) .
N8 C59 C60 C61 -136.6(5) .
O12 C62 C63 C64' 138.5(9) .
N9 C62 C63 C64' -41.3(9) .
O12 C62 C63 C64 98.2(9) .
N9 C62 C63 C64 -81.6(9) .
C52 C51 C65 C68 89.5(3) .
C50 C51 C65 C68 -90.0(3) .
C52 C51 C65 C66 -38.4(4) .
C50 C51 C65 C66 142.2(3) .
C68 C65 C66 C67 174.1(3) .
C51 C65 C66 C67 -60.5(4) .
C51 C65 C68 C73 -84.6(3) .
C66 C65 C68 C73 43.0(4) .
C51 C65 C68 C69 94.2(3) .
C66 C65 C68 C69 -138.2(3) .
C73 C68 C69 C70 -1.3(4) .
C65 C68 C69 C70 179.8(2) .
C73 C68 C69 O6 -175.1(2) .
C65 C68 C69 O6 6.1(4) .
C68 C69 C70 C71 1.4(4) .
O6 C69 C70 C71 175.3(2) .
C69 C70 C71 C72 -1.2(4) .
C69 C70 C71 O7 -176.1(2) .
C70 C71 C72 C73 0.9(4) .
O7 C71 C72 C73 175.7(2) .
C70 C71 C72 C86 179.8(3) .
O7 C71 C72 C86 -5.5(4) .
C69 C68 C73 C72 1.1(4) .
C65 C68 C73 C72 179.9(3) .
C71 C72 C73 C68 -0.9(4) .
C86 C72 C73 C68 -179.7(3) .
O7 C74 C75 C76 174.5(3) .
C79 C74 C75 C76 0.1(5) .
C74 C75 C76 C77 1.1(5) .
C74 C75 C76 N10 -179.9(3) .
C75 C76 C77 C78 -1.9(5) .
N10 C76 C77 C78 179.2(3) .
C75 C76 C77 N11 -179.8(3) .
N10 C76 C77 N11 1.3(5) .
C76 C77 C78 C79 1.4(5) .
N11 C77 C78 C79 179.3(3) .
C77 C78 C79 O8 -173.3(3) .
C77 C78 C79 C74 -0.1(5) .
O7 C74 C79 O8 -1.7(5) .
C75 C74 C79 O8 172.6(3) .
O7 C74 C79 C78 -175.0(3) .
C75 C74 C79 C78 -0.6(5) .
O13 C80 C81 C82' 71.3(11) .
N10 C80 C81 C82' -106.2(10) .
O13 C80 C81 C82 95.2(7) .
N10 C80 C81 C82 -82.3(6) .
O14 C83 C84 C85 169.7(4) .
N11 C83 C84 C85 -10.4(6) .
C71 C72 C86 C89 -93.0(4) .
C73 C72 C86 C89 85.8(3) .
C71 C72 C86 C87 139.2(3) .
C73 C72 C86 C87 -42.1(4) .
C89 C86 C87 C88 167.7(3) .
C72 C86 C87 C88 -66.4(4) .
C87 C86 C89 C90 -140.0(3) .
C72 C86 C89 C90 91.9(3) .
C87 C86 C89 C94 38.7(4) .
C72 C86 C89 C94 -89.4(3) .
C94 C89 C90 C91 -1.2(4) .
C86 C89 C90 C91 177.6(3) .
C94 C89 C90 O8 -174.3(2) .
C86 C89 C90 O8 4.5(4) .
O8 C90 C91 C92 175.3(3) .
C89 C90 C91 C92 2.2(5) .
C90 C91 C92 C93 -2.5(5) .
C90 C91 C92 O1 -179.4(3) .
C91 C92 C93 C94 1.8(4) .
O1 C92 C93 C94 178.7(3) .
C91 C92 C93 C23 -175.6(3) .
O1 C92 C93 C23 1.2(4) .
C26 C23 C93 C94 90.4(3) .
C24 C23 C93 C94 -37.5(4) .
C26 C23 C93 C92 -92.3(3) .
C24 C23 C93 C92 139.8(3) .
C92 C93 C94 C89 -0.8(4) .
C23 C93 C94 C89 176.6(3) .
C90 C89 C94 C93 0.5(4) .
C86 C89 C94 C93 -178.3(3) .
N2 C4 N1 C3 -0.6(3) .
C8 C4 N1 C3 -177.7(3) .
C2 C3 N1 C4 -178.5(3) .
C5 C3 N1 C4 0.8(3) .
N1 C4 N2 C5 0.2(3) .
C8 C4 N2 C5 177.0(3) .
C6 C5 N2 C4 178.9(3) .
C3 C5 N2 C4 0.4(3) .
C16 C17 N3 C13 -0.1(6) .
C14 C13 N3 C17 1.1(5) .
C10 C13 N3 C17 179.3(3) .
C9 C10 N4 C11 -0.9(5) .
C13 C10 N4 C11 174.4(3) .
C12 C11 N4 C10 0.3(5) .
C18 C11 N4 C10 -177.1(3) .
C21 C22 N5 C18 2.3(8) .
C19 C18 N5 C22 -1.1(7) .
C11 C18 N5 C22 -177.0(4) .
O9 C38 N6 C34 12.4(5) .
C39 C38 N6 C34 -166.4(3) .
C33 C34 N6 C38 101.6(4) .
C35 C34 N6 C38 -76.9(4) .
O10 C41 N7 C35 -1.1(6) .
C42 C41 N7 C35 176.7(3) .
C36 C35 N7 C41 16.5(5) .
C34 C35 N7 C41 -164.8(3) .
O11 C59 N8 C55 8.6(6) .
C60 C59 N8 C55 -171.2(4) .
C54 C55 N8 C59 124.6(4) .
C56 C55 N8 C59 -56.9(5) .
O12 C62 N9 C56 1.1(6) .
C63 C62 N9 C56 -179.1(3) .
C55 C56 N9 C62 -144.5(3) .
C57 C56 N9 C62 39.5(5) .
O13 C80 N10 C76 6.6(5) .
C81 C80 N10 C76 -175.9(3) .
C75 C76 N10 C80 126.9(3) .
C77 C76 N10 C80 -54.2(5) .
O14 C83 N11 C77 -0.2(6) .
C84 C83 N11 C77 179.8(4) .
C78 C77 N11 C83 48.9(5) .
C76 C77 N11 C83 -133.3(4) .
C2 C1 O1 C92 74.3(4) .
C7 C1 O1 C92 -107.3(3) .
C91 C92 O1 C1 -79.2(4) .
C93 C92 O1 C1 103.9(3) .
C28 C27 O2 C7 77.6(4) .
C26 C27 O2 C7 -101.4(3) .
C6 C7 O2 C27 -76.8(3) .
C1 C7 O2 C27 102.8(3) .
C33 C32 O3 C29 86.2(3) .
C37 C32 O3 C29 -93.7(3) .
C28 C29 O3 C32 -73.5(3) .
C30 C29 O3 C32 105.9(3) .
C47 C48 O4 C37 -106.3(3) .
C49 C48 O4 C37 81.8(3) .
C36 C37 O4 C48 -76.0(4) .
C32 C37 O4 C48 108.9(3) .
C58 C53 O5 C50 -102.3(3) .
C54 C53 O5 C50 83.7(3) .
C49 C50 O5 C53 -72.7(3) .
C51 C50 O5 C53 112.9(3) .
C57 C58 O6 C69 -90.9(3) .
C53 C58 O6 C69 94.7(3) .
C70 C69 O6 C58 76.7(3) .
C68 C69 O6 C58 -109.3(3) .
C75 C74 O7 C71 88.8(4) .
C79 C74 O7 C71 -96.9(3) .
C70 C71 O7 C74 -75.8(3) .
C72 C71 O7 C74 109.2(3) .
C78 C79 O8 C90 -86.6(4) .
C74 C79 O8 C90 100.3(3) .
C91 C90 O8 C79 78.6(4) .
C89 C90 O8 C79 -108.2(3) .
Cl1X C1X Cl2X Cl2X -166.7(6) 2_876
