#------------------------------------------------------------------------------
#$Date: 2022-03-29 01:32:40 +0300 (Tue, 29 Mar 2022) $
#$Revision: 274052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244675.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_7244675
loop_
_publ_author_name
'Tominaga, Masahide'
'Kondo, Sana'
'Hyodo, Tadashi'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Structure analysis of inclusion crystals of diimide-based macrocycles
 with halocarbons
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00118G
_journal_year                    2022
_chemical_formula_sum            'C57.5 H49.5 Cl4.5 N4 O10'
_chemical_formula_weight         1116.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.369(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0138(10)
_cell_length_b                   7.9580(3)
_cell_length_c                   27.4313(12)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     5186.3(4)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.444
_diffrn_reflns_theta_min         2.644
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.8274
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0640
_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)+(0.0877P)²+4.6133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7759
_reflns_number_total             10894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00118g2.cif
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C57.50 H49.50 Cl4.50 N4 O10'
_cod_database_code               7244675
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C58 C 0.7252(6) 0.165(2) 0.2683(5) 0.121(6) Uani 0.5 1 d . . P A -1
H58 H 0.683851 0.162768 0.256055 0.145 Uiso 0.5 1 calc R U P A -1
Cl4 Cl 0.7423(2) 0.3464(10) 0.2448(3) 0.177(3) Uani 0.5 1 d . . P A -1
Cl5 Cl 0.72472(10) 0.1146(5) 0.32171(10) 0.0900(9) Uani 0.5 1 d . . P A -1
Cl6 Cl 0.7501(2) 0.0361(18) 0.22297(17) 0.277(6) Uani 0.5 1 d . . P A -1
C1 C 0.23875(11) 0.4599(3) 0.52886(9) 0.0228(5) Uani 1 1 d . . . . .
C2 C 0.17901(12) 0.3910(4) 0.51440(10) 0.0285(6) Uani 1 1 d . . . . .
H2A H 0.152307 0.455543 0.531411 0.034 Uiso 1 1 calc R U . . .
H2AB H 0.167486 0.403096 0.478430 0.034 Uiso 1 1 calc R U . . .
C3 C 0.17758(13) 0.2056(4) 0.52883(11) 0.0330(6) Uani 1 1 d . . . . .
H3 H 0.138812 0.160074 0.518653 0.040 Uiso 1 1 calc R U . . .
C4 C 0.19368(14) 0.1864(4) 0.58463(12) 0.0377(7) Uani 1 1 d . . . . .
H4A H 0.192271 0.066415 0.593957 0.045 Uiso 1 1 calc R U . . .
H4AB H 0.166846 0.249282 0.601929 0.045 Uiso 1 1 calc R U . . .
C5 C 0.25343(13) 0.2552(4) 0.59943(11) 0.0330(7) Uani 1 1 d . . . . .
H5 H 0.264336 0.243804 0.635874 0.040 Uiso 1 1 calc R U . . .
C6 C 0.29511(13) 0.1573(4) 0.57315(11) 0.0318(6) Uani 1 1 d . . . . .
H6A H 0.294595 0.037222 0.582559 0.038 Uiso 1 1 calc R U . . .
H6AB H 0.333625 0.200929 0.583456 0.038 Uiso 1 1 calc R U . . .
C7 C 0.27967(12) 0.1740(4) 0.51707(10) 0.0276(6) Uani 1 1 d . . . . .
C8 C 0.28019(12) 0.3605(3) 0.50271(10) 0.0251(6) Uani 1 1 d . . . . .
H8A H 0.318581 0.406576 0.511864 0.030 Uiso 1 1 calc R U . . .
H8AB H 0.269754 0.371869 0.466592 0.030 Uiso 1 1 calc R U . . .
C9 C 0.25514(12) 0.4413(4) 0.58506(10) 0.0292(6) Uani 1 1 d . . . . .
H9A H 0.293473 0.486604 0.595200 0.035 Uiso 1 1 calc R U . . .
H9AB H 0.228641 0.506146 0.602233 0.035 Uiso 1 1 calc R U . . .
C10 C 0.21944(13) 0.1074(4) 0.50260(11) 0.0328(6) Uani 1 1 d . . . . .
H10A H 0.208535 0.117467 0.466503 0.039 Uiso 1 1 calc R U . . .
H10B H 0.218145 -0.012977 0.511427 0.039 Uiso 1 1 calc R U . . .
C11 C 0.31891(13) 0.0699(4) 0.48928(11) 0.0332(6) Uani 1 1 d . . . . .
H11A H 0.323329 -0.042754 0.504648 0.040 Uiso 1 1 calc R U . . .
H11B H 0.300204 0.054498 0.454959 0.040 Uiso 1 1 calc R U . . .
C12 C 0.39083(12) 0.2134(4) 0.44559(10) 0.0300(6) Uani 1 1 d . . . . .
C13 C 0.42105(13) 0.1232(4) 0.52514(10) 0.0302(6) Uani 1 1 d . . . . .
C14 C 0.46905(13) 0.2037(4) 0.50627(10) 0.0298(6) Uani 1 1 d . . . . .
C15 C 0.45145(12) 0.2556(4) 0.45836(10) 0.0279(6) Uani 1 1 d . . . . .
C16 C 0.48721(13) 0.3352(4) 0.43051(10) 0.0316(6) Uani 1 1 d . . . . .
H16 H 0.475055 0.369952 0.397548 0.038 Uiso 1 1 calc R U . . .
C17 C 0.54213(13) 0.3613(4) 0.45365(11) 0.0332(7) Uani 1 1 d . . . . .
C18 C 0.56043(13) 0.3105(4) 0.50175(11) 0.0354(7) Uani 1 1 d . . . . .
H18 H 0.598189 0.331210 0.516251 0.042 Uiso 1 1 calc R U . . .
C19 C 0.52384(13) 0.2298(4) 0.52868(10) 0.0339(7) Uani 1 1 d . . . . .
H19 H 0.535962 0.193449 0.561498 0.041 Uiso 1 1 calc R U . . .
C20 C 0.58139(12) 0.4281(5) 0.38083(11) 0.0357(7) Uani 1 1 d . . . . .
C21 C 0.57937(13) 0.2688(5) 0.35957(12) 0.0386(7) Uani 1 1 d . . . . .
H21 H 0.575025 0.172430 0.379109 0.046 Uiso 1 1 calc R U . . .
C22 C 0.58370(14) 0.2503(4) 0.30979(12) 0.0385(7) Uani 1 1 d . . . . .
H22 H 0.581509 0.142828 0.294558 0.046 Uiso 1 1 calc R U . . .
C23 C 0.59133(12) 0.3947(4) 0.28330(11) 0.0338(7) Uani 1 1 d . . . . .
C24 C 0.59337(12) 0.5531(4) 0.30561(11) 0.0327(7) Uani 1 1 d . . . . .
C25 C 0.58820(12) 0.5738(4) 0.35460(11) 0.0355(7) Uani 1 1 d . . . . .
H25 H 0.589239 0.681682 0.369549 0.043 Uiso 1 1 calc R U . . .
C26 C 0.59864(13) 0.4174(4) 0.23096(12) 0.0373(7) Uani 1 1 d . . . . .
C27 C 0.60154(12) 0.6808(4) 0.26760(11) 0.0346(7) Uani 1 1 d . . . . .
C28 C 0.61884(13) 0.6669(5) 0.17954(11) 0.0361(7) Uani 1 1 d . . . . .
H28A H 0.642771 0.585172 0.164970 0.043 Uiso 1 1 calc R U . . .
H28B H 0.642264 0.767006 0.189430 0.043 Uiso 1 1 calc R U . . .
C29 C 0.57082(12) 0.7198(4) 0.13967(10) 0.0303(6) Uani 1 1 d . . . . .
C30 C 0.59837(12) 0.7862(4) 0.09624(10) 0.0314(6) Uani 1 1 d . . . . .
H30A H 0.623120 0.882448 0.107341 0.038 Uiso 1 1 calc R U . . .
H30B H 0.621876 0.696822 0.084542 0.038 Uiso 1 1 calc R U . . .
C31 C 0.55352(12) 0.8418(4) 0.05397(10) 0.0307(6) Uani 1 1 d . . . . .
H31 H 0.572215 0.884321 0.026099 0.037 Uiso 1 1 calc R U . . .
C32 C 0.51874(12) 0.9826(4) 0.07235(10) 0.0290(6) Uani 1 1 d . . . . .
H32A H 0.489987 1.021448 0.045118 0.035 Uiso 1 1 calc R U . . .
H32B H 0.543531 1.078882 0.083347 0.035 Uiso 1 1 calc R U . . .
C33 C 0.48956(11) 0.9204(4) 0.11553(9) 0.0264(6) Uani 1 1 d . . . . .
C34 C 0.53516(11) 0.8627(4) 0.15761(10) 0.0276(6) Uani 1 1 d . . . . .
H34A H 0.517121 0.822464 0.185686 0.033 Uiso 1 1 calc R U . . .
H34B H 0.559828 0.958700 0.169098 0.033 Uiso 1 1 calc R U . . .
C35 C 0.45210(11) 0.7693(4) 0.09727(10) 0.0294(6) Uani 1 1 d . . . . .
H35A H 0.432871 0.727123 0.124409 0.035 Uiso 1 1 calc R U . . .
H35B H 0.422935 0.805437 0.070008 0.035 Uiso 1 1 calc R U . . .
C36 C 0.48724(12) 0.6288(4) 0.07940(11) 0.0315(6) Uani 1 1 d . . . . .
H36 H 0.462283 0.531654 0.068034 0.038 Uiso 1 1 calc R U . . .
C37 C 0.53228(13) 0.5721(4) 0.12160(11) 0.0333(7) Uani 1 1 d . . . . .
H37A H 0.554918 0.480267 0.110058 0.040 Uiso 1 1 calc R U . . .
H37B H 0.513961 0.528632 0.149122 0.040 Uiso 1 1 calc R U . . .
C38 C 0.51576(13) 0.6933(4) 0.03638(11) 0.0344(7) Uani 1 1 d . . . . .
H38A H 0.538490 0.602439 0.024423 0.041 Uiso 1 1 calc R U . . .
H38B H 0.486843 0.728630 0.008824 0.041 Uiso 1 1 calc R U . . .
C39 C 0.45539(12) 1.0697(4) 0.12993(10) 0.0281(6) Uani 1 1 d . . . . .
H39A H 0.481936 1.161751 0.141111 0.034 Uiso 1 1 calc R U . . .
H39B H 0.430987 1.109586 0.099952 0.034 Uiso 1 1 calc R U . . .
C40 C 0.43089(12) 1.1165(4) 0.21491(10) 0.0311(6) Uani 1 1 d . . . . .
C41 C 0.36381(12) 0.9863(4) 0.15845(10) 0.0271(6) Uani 1 1 d . . . . .
C42 C 0.33939(12) 1.0139(4) 0.20514(10) 0.0268(6) Uani 1 1 d . . . . .
C43 C 0.37952(12) 1.0933(4) 0.23874(10) 0.0295(6) Uani 1 1 d . . . . .
C44 C 0.36731(13) 1.1439(4) 0.28419(10) 0.0318(6) Uani 1 1 d . . . . .
H44 H 0.394792 1.198100 0.307333 0.038 Uiso 1 1 calc R U . . .
C45 C 0.31333(13) 1.1128(4) 0.29491(10) 0.0313(6) Uani 1 1 d . . . . .
H45 H 0.303478 1.146443 0.325762 0.038 Uiso 1 1 calc R U . . .
C46 C 0.27379(12) 1.0325(4) 0.26063(10) 0.0290(6) Uani 1 1 d . . . . .
C47 C 0.28577(12) 0.9813(4) 0.21486(10) 0.0287(6) Uani 1 1 d . . . . .
H47 H 0.258505 0.926896 0.191577 0.034 Uiso 1 1 calc R U . . .
C48 C 0.20764(12) 0.9497(4) 0.31373(10) 0.0275(6) Uani 1 1 d . . . . .
C49 C 0.15341(12) 0.9802(4) 0.32396(10) 0.0292(6) Uani 1 1 d . . . . .
H49 H 0.127834 1.042858 0.301254 0.035 Uiso 1 1 calc R U . . .
C50 C 0.13631(11) 0.9204(4) 0.36675(10) 0.0275(6) Uani 1 1 d . . . . .
H50 H 0.099182 0.939301 0.373636 0.033 Uiso 1 1 calc R U . . .
C51 C 0.17525(11) 0.8319(3) 0.39923(9) 0.0233(5) Uani 1 1 d . . . . .
C52 C 0.22882(11) 0.8025(3) 0.38852(9) 0.0228(5) Uani 1 1 d . . . . .
C53 C 0.24676(11) 0.8579(4) 0.34601(10) 0.0259(6) Uani 1 1 d . . . . .
H53 H 0.283593 0.835272 0.338935 0.031 Uiso 1 1 calc R U . . .
C54 C 0.17110(11) 0.7637(3) 0.44862(9) 0.0236(5) Uani 1 1 d . . . . .
C55 C 0.26116(11) 0.7142(3) 0.43180(9) 0.0228(5) Uani 1 1 d . . . . .
C56 C 0.24155(12) 0.6468(3) 0.51770(9) 0.0243(6) Uani 1 1 d . . . . .
H56A H 0.217418 0.707326 0.538223 0.029 Uiso 1 1 calc R U . . .
H56B H 0.280709 0.685374 0.527858 0.029 Uiso 1 1 calc R U . . .
C57 C 0.42254(14) 0.7108(5) 0.30673(12) 0.0465(9) Uani 1 1 d . . . . .
H57 H 0.396060 0.763894 0.279565 0.056 Uiso 1 1 calc R U . . .
N1 N 0.37498(10) 0.1394(3) 0.48778(8) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.60215(11) 0.5924(3) 0.22366(9) 0.0338(6) Uani 1 1 d . . . . .
N3 N 0.41980(10) 1.0410(3) 0.16826(8) 0.0275(5) Uani 1 1 d . . . . .
N4 N 0.22419(9) 0.6951(3) 0.46591(8) 0.0225(5) Uani 1 1 d . . . . .
O1 O 0.35980(9) 0.2338(3) 0.40683(7) 0.0391(5) Uani 1 1 d . . . . .
O2 O 0.42011(10) 0.0544(3) 0.56440(8) 0.0403(5) Uani 1 1 d . . . . .
O3 O 0.58088(9) 0.4490(3) 0.43122(8) 0.0437(6) Uani 1 1 d . . . . .
O4 O 0.60711(10) 0.8316(3) 0.27268(8) 0.0426(5) Uani 1 1 d . . . . .
O5 O 0.60260(11) 0.3124(3) 0.19967(8) 0.0449(6) Uani 1 1 d . . . . .
O6 O 0.47369(9) 1.1915(3) 0.23082(8) 0.0404(5) Uani 1 1 d . . . . .
O7 O 0.34041(8) 0.9346(3) 0.11950(7) 0.0314(5) Uani 1 1 d . . . . .
O8 O 0.21865(8) 1.0108(3) 0.26897(7) 0.0343(5) Uani 1 1 d . . . . .
O9 O 0.13215(8) 0.7702(3) 0.47199(7) 0.0291(4) Uani 1 1 d . . . . .
O10 O 0.31034(8) 0.6735(3) 0.43766(7) 0.0282(4) Uani 1 1 d . . . . .
Cl1 Cl 0.38421(4) 0.65221(15) 0.35386(3) 0.0565(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45209(4) 0.53008(14) 0.28312(3) 0.0557(3) Uani 1 1 d . . . . .
Cl3 Cl 0.47485(4) 0.85783(13) 0.32832(4) 0.0597(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
Cl5 C58 Cl4 129.9(13) . . ?
Cl5 C58 Cl6 124.9(10) . . ?
Cl4 C58 Cl6 95.8(7) . . ?
Cl5 C58 H58 100.0 . . ?
Cl4 C58 H58 100.0 . . ?
Cl6 C58 H58 100.0 . . ?
C56 C1 C8 111.1(2) . . ?
C56 C1 C2 111.4(2) . . ?
C8 C1 C2 110.0(2) . . ?
C56 C1 C9 106.4(2) . . ?
C8 C1 C9 109.3(2) . . ?
C2 C1 C9 108.5(2) . . ?
C3 C2 C1 109.5(2) . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2AB 109.8 . . ?
C1 C2 H2AB 109.8 . . ?
H2A C2 H2AB 108.2 . . ?
C2 C3 C4 110.1(3) . . ?
C2 C3 C10 109.2(2) . . ?
C4 C3 C10 109.3(3) . . ?
C2 C3 H3 109.4 . . ?
C4 C3 H3 109.4 . . ?
C10 C3 H3 109.4 . . ?
C3 C4 C5 108.6(2) . . ?
C3 C4 H4A 110.0 . . ?
C5 C4 H4A 110.0 . . ?
C3 C4 H4AB 110.0 . . ?
C5 C4 H4AB 110.0 . . ?
H4A C4 H4AB 108.3 . . ?
C6 C5 C4 110.2(3) . . ?
C6 C5 C9 109.1(2) . . ?
C4 C5 C9 109.6(3) . . ?
C6 C5 H5 109.3 . . ?
C4 C5 H5 109.3 . . ?
C9 C5 H5 109.3 . . ?
C5 C6 C7 110.4(2) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6AB 109.6 . . ?
C7 C6 H6AB 109.6 . . ?
H6A C6 H6AB 108.1 . . ?
C6 C7 C8 109.4(2) . . ?
C6 C7 C10 108.0(2) . . ?
C8 C7 C10 108.0(2) . . ?
C6 C7 C11 112.0(2) . . ?
C8 C7 C11 111.4(2) . . ?
C10 C7 C11 107.9(2) . . ?
C1 C8 C7 110.4(2) . . ?
C1 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C1 C8 H8AB 109.6 . . ?
C7 C8 H8AB 109.6 . . ?
H8A C8 H8AB 108.1 . . ?
C5 C9 C1 109.7(2) . . ?
C5 C9 H9A 109.7 . . ?
C1 C9 H9A 109.7 . . ?
C5 C9 H9AB 109.7 . . ?
C1 C9 H9AB 109.7 . . ?
H9A C9 H9AB 108.2 . . ?
C3 C10 C7 111.1(2) . . ?
C3 C10 H10A 109.4 . . ?
C7 C10 H10A 109.4 . . ?
C3 C10 H10B 109.4 . . ?
C7 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N1 C11 C7 116.3(2) . . ?
N1 C11 H11A 108.2 . . ?
C7 C11 H11A 108.2 . . ?
N1 C11 H11B 108.2 . . ?
C7 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
O1 C12 N1 124.9(3) . . ?
O1 C12 C15 129.1(3) . . ?
N1 C12 C15 106.0(2) . . ?
O2 C13 N1 125.3(3) . . ?
O2 C13 C14 128.6(3) . . ?
N1 C13 C14 106.1(2) . . ?
C15 C14 C19 121.1(3) . . ?
C15 C14 C13 108.4(3) . . ?
C19 C14 C13 130.5(3) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 C12 129.7(2) . . ?
C14 C15 C12 108.0(3) . . ?
C15 C16 C17 116.1(3) . . ?
C15 C16 H16 122.0 . . ?
C17 C16 H16 122.0 . . ?
O3 C17 C18 115.5(3) . . ?
O3 C17 C16 121.9(3) . . ?
C18 C17 C16 122.5(3) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C14 C19 C18 117.9(3) . . ?
C14 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C25 C20 C21 122.9(3) . . ?
C25 C20 O3 115.7(3) . . ?
C21 C20 O3 121.2(3) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 C26 130.7(3) . . ?
C24 C23 C26 108.2(3) . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 C27 129.9(3) . . ?
C23 C24 C27 108.0(3) . . ?
C24 C25 C20 116.1(3) . . ?
C24 C25 H25 121.9 . . ?
C20 C25 H25 121.9 . . ?
O5 C26 N2 124.6(3) . . ?
O5 C26 C23 129.4(3) . . ?
N2 C26 C23 106.0(3) . . ?
O4 C27 N2 125.6(3) . . ?
O4 C27 C24 128.2(3) . . ?
N2 C27 C24 106.2(3) . . ?
N2 C28 C29 115.9(2) . . ?
N2 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
N2 C28 H28B 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C37 112.2(3) . . ?
C28 C29 C30 106.5(2) . . ?
C37 C29 C30 108.7(2) . . ?
C28 C29 C34 111.7(2) . . ?
C37 C29 C34 109.3(2) . . ?
C30 C29 C34 108.3(2) . . ?
C31 C30 C29 110.6(2) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C38 C31 C32 110.2(2) . . ?
C38 C31 C30 109.6(3) . . ?
C32 C31 C30 108.7(2) . . ?
C38 C31 H31 109.4 . . ?
C32 C31 H31 109.4 . . ?
C30 C31 H31 109.4 . . ?
C31 C32 C33 110.5(2) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C39 C33 C35 112.4(2) . . ?
C39 C33 C34 112.8(2) . . ?
C35 C33 C34 109.2(2) . . ?
C39 C33 C32 105.6(2) . . ?
C35 C33 C32 108.1(2) . . ?
C34 C33 C32 108.6(2) . . ?
C33 C34 C29 110.3(2) . . ?
C33 C34 H34A 109.6 . . ?
C29 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C29 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C33 110.6(2) . . ?
C36 C35 H35A 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 109.6(2) . . ?
C35 C36 C38 109.4(3) . . ?
C37 C36 C38 109.5(2) . . ?
C35 C36 H36 109.4 . . ?
C37 C36 H36 109.4 . . ?
C38 C36 H36 109.4 . . ?
C36 C37 C29 110.2(3) . . ?
C36 C37 H37A 109.6 . . ?
C29 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C29 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C31 C38 C36 109.1(2) . . ?
C31 C38 H38A 109.9 . . ?
C36 C38 H38A 109.9 . . ?
C31 C38 H38B 109.9 . . ?
C36 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N3 C39 C33 117.1(2) . . ?
N3 C39 H39A 108.0 . . ?
C33 C39 H39A 108.0 . . ?
N3 C39 H39B 108.0 . . ?
C33 C39 H39B 108.0 . . ?
H39A C39 H39B 107.3 . . ?
O6 C40 N3 125.2(3) . . ?
O6 C40 C43 128.0(3) . . ?
N3 C40 C43 106.7(2) . . ?
O7 C41 N3 126.0(2) . . ?
O7 C41 C42 128.1(3) . . ?
N3 C41 C42 105.9(2) . . ?
C47 C42 C43 122.5(3) . . ?
C47 C42 C41 129.1(3) . . ?
C43 C42 C41 108.3(2) . . ?
C44 C43 C42 121.0(3) . . ?
C44 C43 C40 131.2(3) . . ?
C42 C43 C40 107.8(2) . . ?
C43 C44 C45 117.7(3) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 H44 121.1 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
O8 C46 C47 116.1(3) . . ?
O8 C46 C45 121.4(3) . . ?
C47 C46 C45 122.3(3) . . ?
C42 C47 C46 116.2(3) . . ?
C42 C47 H47 121.9 . . ?
C46 C47 H47 121.9 . . ?
O8 C48 C49 115.0(2) . . ?
O8 C48 C53 123.3(2) . . ?
C49 C48 C53 121.6(2) . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 117.7(3) . . ?
C49 C50 H50 121.2 . . ?
C51 C50 H50 121.2 . . ?
C52 C51 C50 120.8(2) . . ?
C52 C51 C54 108.8(2) . . ?
C50 C51 C54 130.3(2) . . ?
C53 C52 C51 122.9(2) . . ?
C53 C52 C55 129.3(2) . . ?
C51 C52 C55 107.6(2) . . ?
C52 C53 C48 116.1(2) . . ?
C52 C53 H53 121.9 . . ?
C48 C53 H53 121.9 . . ?
O9 C54 N4 124.9(2) . . ?
O9 C54 C51 129.2(3) . . ?
N4 C54 C51 105.9(2) . . ?
O10 C55 N4 126.0(2) . . ?
O10 C55 C52 127.9(2) . . ?
N4 C55 C52 106.1(2) . . ?
N4 C56 C1 115.8(2) . . ?
N4 C56 H56A 108.3 . . ?
C1 C56 H56A 108.3 . . ?
N4 C56 H56B 108.3 . . ?
C1 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
Cl3 C57 Cl1 110.8(2) . . ?
Cl3 C57 Cl2 111.11(19) . . ?
Cl1 C57 Cl2 109.6(2) . . ?
Cl3 C57 H57 108.4 . . ?
Cl1 C57 H57 108.4 . . ?
Cl2 C57 H57 108.4 . . ?
C12 N1 C13 111.3(2) . . ?
C12 N1 C11 123.0(2) . . ?
C13 N1 C11 125.3(2) . . ?
C27 N2 C26 111.5(3) . . ?
C27 N2 C28 123.4(3) . . ?
C26 N2 C28 123.3(3) . . ?
C41 N3 C40 110.9(2) . . ?
C41 N3 C39 123.6(2) . . ?
C40 N3 C39 122.3(2) . . ?
C55 N4 C54 111.6(2) . . ?
C55 N4 C56 124.0(2) . . ?
C54 N4 C56 122.9(2) . . ?
C17 O3 C20 119.1(2) . . ?
C48 O8 C46 120.1(2) . . ?
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
C58 Cl5 1.520(11) . ?
C58 Cl4 1.659(16) . ?
C58 Cl6 1.781(17) . ?
C58 H58 1.0000 . ?
C1 C56 1.522(4) . ?
C1 C8 1.529(4) . ?
C1 C2 1.533(4) . ?
C1 C9 1.542(4) . ?
C2 C3 1.529(4) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.531(4) . ?
C3 C10 1.532(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.534(4) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.529(4) . ?
C5 C9 1.535(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.535(4) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.536(4) . ?
C7 C10 1.537(4) . ?
C7 C11 1.538(4) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.462(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.217(3) . ?
C12 N1 1.400(4) . ?
C12 C15 1.485(4) . ?
C13 O2 1.211(4) . ?
C13 N1 1.400(4) . ?
C13 C14 1.477(4) . ?
C14 C15 1.384(4) . ?
C14 C19 1.384(4) . ?
C15 C16 1.383(4) . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 O3 1.378(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.387(5) . ?
C20 C21 1.394(5) . ?
C20 O3 1.394(4) . ?
C21 C22 1.392(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(5) . ?
C23 C26 1.483(4) . ?
C24 C25 1.377(4) . ?
C24 C27 1.489(4) . ?
C25 H25 0.9500 . ?
C26 O5 1.211(4) . ?
C26 N2 1.411(4) . ?
C27 O4 1.213(4) . ?
C27 N2 1.398(4) . ?
C28 N2 1.456(4) . ?
C28 C29 1.528(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C37 1.533(5) . ?
C29 C30 1.538(4) . ?
C29 C34 1.546(4) . ?
C30 C31 1.529(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C38 1.525(4) . ?
C31 C32 1.526(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.543(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C39 1.529(4) . ?
C33 C35 1.541(4) . ?
C33 C34 1.541(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.524(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.533(4) . ?
C36 C38 1.536(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N3 1.466(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O6 1.213(4) . ?
C40 N3 1.404(4) . ?
C40 C43 1.489(4) . ?
C41 O7 1.205(3) . ?
C41 N3 1.401(4) . ?
C41 C42 1.500(4) . ?
C42 C47 1.377(4) . ?
C42 C43 1.385(4) . ?
C43 C44 1.382(4) . ?
C44 C45 1.393(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(4) . ?
C45 H45 0.9500 . ?
C46 O8 1.387(3) . ?
C46 C47 1.390(4) . ?
C47 H47 0.9500 . ?
C48 O8 1.381(3) . ?
C48 C49 1.393(4) . ?
C48 C53 1.399(4) . ?
C49 C50 1.383(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(4) . ?
C51 C54 1.476(4) . ?
C52 C53 1.373(4) . ?
C52 C55 1.496(4) . ?
C53 H53 0.9500 . ?
C54 O9 1.210(3) . ?
C54 N4 1.404(3) . ?
C55 O10 1.213(3) . ?
C55 N4 1.389(3) . ?
C56 N4 1.472(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 Cl3 1.755(4) . ?
C57 Cl1 1.756(4) . ?
C57 Cl2 1.768(4) . ?
C57 H57 1.0000 . ?
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
C56 C1 C2 C3 -177.0(2) . . . . ?
C8 C1 C2 C3 59.4(3) . . . . ?
C9 C1 C2 C3 -60.1(3) . . . . ?
C1 C2 C3 C4 61.1(3) . . . . ?
C1 C2 C3 C10 -58.9(3) . . . . ?
C2 C3 C4 C5 -60.3(3) . . . . ?
C10 C3 C4 C5 59.7(3) . . . . ?
C3 C4 C5 C6 -60.1(3) . . . . ?
C3 C4 C5 C9 59.9(3) . . . . ?
C4 C5 C6 C7 60.4(3) . . . . ?
C9 C5 C6 C7 -59.9(3) . . . . ?
C5 C6 C7 C8 58.9(3) . . . . ?
C5 C6 C7 C10 -58.4(3) . . . . ?
C5 C6 C7 C11 -177.1(2) . . . . ?
C56 C1 C8 C7 176.2(2) . . . . ?
C2 C1 C8 C7 -60.0(3) . . . . ?
C9 C1 C8 C7 59.1(3) . . . . ?
C6 C7 C8 C1 -58.5(3) . . . . ?
C10 C7 C8 C1 58.9(3) . . . . ?
C11 C7 C8 C1 177.2(2) . . . . ?
C6 C5 C9 C1 60.1(3) . . . . ?
C4 C5 C9 C1 -60.6(3) . . . . ?
C56 C1 C9 C5 -179.9(2) . . . . ?
C8 C1 C9 C5 -59.8(3) . . . . ?
C2 C1 C9 C5 60.1(3) . . . . ?
C2 C3 C10 C7 60.0(3) . . . . ?
C4 C3 C10 C7 -60.5(3) . . . . ?
C6 C7 C10 C3 58.9(3) . . . . ?
C8 C7 C10 C3 -59.3(3) . . . . ?
C11 C7 C10 C3 -179.9(2) . . . . ?
C6 C7 C11 N1 -76.5(3) . . . . ?
C8 C7 C11 N1 46.3(3) . . . . ?
C10 C7 C11 N1 164.7(2) . . . . ?
O2 C13 C14 C15 176.0(3) . . . . ?
N1 C13 C14 C15 -3.4(3) . . . . ?
O2 C13 C14 C19 -3.8(6) . . . . ?
N1 C13 C14 C19 176.9(3) . . . . ?
C19 C14 C15 C16 0.1(5) . . . . ?
C13 C14 C15 C16 -179.7(3) . . . . ?
C19 C14 C15 C12 -178.8(3) . . . . ?
C13 C14 C15 C12 1.5(3) . . . . ?
O1 C12 C15 C16 3.3(6) . . . . ?
N1 C12 C15 C16 -177.8(3) . . . . ?
O1 C12 C15 C14 -178.0(3) . . . . ?
N1 C12 C15 C14 1.0(3) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C12 C15 C16 C17 178.2(3) . . . . ?
C15 C16 C17 O3 -175.6(3) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
O3 C17 C18 C19 176.4(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C15 C14 C19 C18 0.4(5) . . . . ?
C13 C14 C19 C18 -179.8(3) . . . . ?
C17 C18 C19 C14 -0.6(5) . . . . ?
C25 C20 C21 C22 -0.6(5) . . . . ?
O3 C20 C21 C22 -175.7(3) . . . . ?
C20 C21 C22 C23 1.5(5) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C21 C22 C23 C26 178.5(3) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C26 C23 C24 C25 -179.6(3) . . . . ?
C22 C23 C24 C27 -179.6(3) . . . . ?
C26 C23 C24 C27 0.5(3) . . . . ?
C23 C24 C25 C20 0.6(4) . . . . ?
C27 C24 C25 C20 -179.5(3) . . . . ?
C21 C20 C25 C24 -0.4(4) . . . . ?
O3 C20 C25 C24 174.9(3) . . . . ?
C22 C23 C26 O5 -4.4(6) . . . . ?
C24 C23 C26 O5 175.4(3) . . . . ?
C22 C23 C26 N2 177.5(3) . . . . ?
C24 C23 C26 N2 -2.7(3) . . . . ?
C25 C24 C27 O4 2.5(5) . . . . ?
C23 C24 C27 O4 -177.6(3) . . . . ?
C25 C24 C27 N2 -178.0(3) . . . . ?
C23 C24 C27 N2 1.9(3) . . . . ?
N2 C28 C29 C37 -58.5(4) . . . . ?
N2 C28 C29 C30 -177.3(3) . . . . ?
N2 C28 C29 C34 64.6(4) . . . . ?
C28 C29 C30 C31 179.7(3) . . . . ?
C37 C29 C30 C31 58.6(3) . . . . ?
C34 C29 C30 C31 -60.0(3) . . . . ?
C29 C30 C31 C38 -59.9(3) . . . . ?
C29 C30 C31 C32 60.6(3) . . . . ?
C38 C31 C32 C33 59.8(3) . . . . ?
C30 C31 C32 C33 -60.3(3) . . . . ?
C31 C32 C33 C39 -178.9(2) . . . . ?
C31 C32 C33 C35 -58.4(3) . . . . ?
C31 C32 C33 C34 59.9(3) . . . . ?
C39 C33 C34 C29 -176.1(2) . . . . ?
C35 C33 C34 C29 58.2(3) . . . . ?
C32 C33 C34 C29 -59.4(3) . . . . ?
C28 C29 C34 C33 176.4(2) . . . . ?
C37 C29 C34 C33 -58.8(3) . . . . ?
C30 C29 C34 C33 59.4(3) . . . . ?
C39 C33 C35 C36 175.4(2) . . . . ?
C34 C33 C35 C36 -58.7(3) . . . . ?
C32 C33 C35 C36 59.2(3) . . . . ?
C33 C35 C36 C37 59.4(3) . . . . ?
C33 C35 C36 C38 -60.7(3) . . . . ?
C35 C36 C37 C29 -59.7(3) . . . . ?
C38 C36 C37 C29 60.3(3) . . . . ?
C28 C29 C37 C36 -176.3(2) . . . . ?
C30 C29 C37 C36 -58.8(3) . . . . ?
C34 C29 C37 C36 59.3(3) . . . . ?
C32 C31 C38 C36 -59.7(3) . . . . ?
C30 C31 C38 C36 60.0(3) . . . . ?
C35 C36 C38 C31 59.9(3) . . . . ?
C37 C36 C38 C31 -60.3(3) . . . . ?
C35 C33 C39 N3 58.1(3) . . . . ?
C34 C33 C39 N3 -65.9(3) . . . . ?
C32 C33 C39 N3 175.7(2) . . . . ?
O7 C41 C42 C47 2.6(5) . . . . ?
N3 C41 C42 C47 179.8(3) . . . . ?
O7 C41 C42 C43 -172.9(3) . . . . ?
N3 C41 C42 C43 4.3(3) . . . . ?
C47 C42 C43 C44 0.1(5) . . . . ?
C41 C42 C43 C44 175.9(3) . . . . ?
C47 C42 C43 C40 -176.7(3) . . . . ?
C41 C42 C43 C40 -0.8(3) . . . . ?
O6 C40 C43 C44 -2.1(6) . . . . ?
N3 C40 C43 C44 -179.3(3) . . . . ?
O6 C40 C43 C42 174.2(3) . . . . ?
N3 C40 C43 C42 -2.9(3) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C40 C43 C44 C45 175.7(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 O8 -175.4(3) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
C43 C42 C47 C46 -0.1(4) . . . . ?
C41 C42 C47 C46 -175.0(3) . . . . ?
O8 C46 C47 C42 175.5(3) . . . . ?
C45 C46 C47 C42 0.2(4) . . . . ?
O8 C48 C49 C50 177.6(3) . . . . ?
C53 C48 C49 C50 0.1(5) . . . . ?
C48 C49 C50 C51 1.0(4) . . . . ?
C49 C50 C51 C52 -1.1(4) . . . . ?
C49 C50 C51 C54 175.2(3) . . . . ?
C50 C51 C52 C53 0.1(4) . . . . ?
C54 C51 C52 C53 -176.9(3) . . . . ?
C50 C51 C52 C55 176.6(2) . . . . ?
C54 C51 C52 C55 -0.5(3) . . . . ?
C51 C52 C53 C48 0.9(4) . . . . ?
C55 C52 C53 C48 -174.7(3) . . . . ?
O8 C48 C53 C52 -178.4(3) . . . . ?
C49 C48 C53 C52 -1.0(4) . . . . ?
C52 C51 C54 O9 176.7(3) . . . . ?
C50 C51 C54 O9 0.0(5) . . . . ?
C52 C51 C54 N4 0.3(3) . . . . ?
C50 C51 C54 N4 -176.4(3) . . . . ?
C53 C52 C55 O10 -0.3(5) . . . . ?
C51 C52 C55 O10 -176.5(3) . . . . ?
C53 C52 C55 N4 176.6(3) . . . . ?
C51 C52 C55 N4 0.5(3) . . . . ?
C8 C1 C56 N4 64.5(3) . . . . ?
C2 C1 C56 N4 -58.5(3) . . . . ?
C9 C1 C56 N4 -176.6(2) . . . . ?
O1 C12 N1 C13 175.8(3) . . . . ?
C15 C12 N1 C13 -3.2(3) . . . . ?
O1 C12 N1 C11 3.0(5) . . . . ?
C15 C12 N1 C11 -176.0(3) . . . . ?
O2 C13 N1 C12 -175.3(3) . . . . ?
C14 C13 N1 C12 4.1(3) . . . . ?
O2 C13 N1 C11 -2.7(5) . . . . ?
C14 C13 N1 C11 176.6(3) . . . . ?
C7 C11 N1 C12 -105.6(3) . . . . ?
C7 C11 N1 C13 82.7(4) . . . . ?
O4 C27 N2 C26 175.7(3) . . . . ?
C24 C27 N2 C26 -3.7(3) . . . . ?
O4 C27 N2 C28 10.5(5) . . . . ?
C24 C27 N2 C28 -169.0(2) . . . . ?
O5 C26 N2 C27 -174.2(3) . . . . ?
C23 C26 N2 C27 4.1(3) . . . . ?
O5 C26 N2 C28 -8.9(5) . . . . ?
C23 C26 N2 C28 169.3(3) . . . . ?
C29 C28 N2 C27 -100.5(4) . . . . ?
C29 C28 N2 C26 96.0(4) . . . . ?
O7 C41 N3 C40 171.0(3) . . . . ?
C42 C41 N3 C40 -6.3(3) . . . . ?
O7 C41 N3 C39 10.8(5) . . . . ?
C42 C41 N3 C39 -166.5(2) . . . . ?
O6 C40 N3 C41 -171.4(3) . . . . ?
C43 C40 N3 C41 5.8(3) . . . . ?
O6 C40 N3 C39 -10.9(5) . . . . ?
C43 C40 N3 C39 166.4(2) . . . . ?
C33 C39 N3 C41 -89.5(3) . . . . ?
C33 C39 N3 C40 112.5(3) . . . . ?
O10 C55 N4 C54 176.7(3) . . . . ?
C52 C55 N4 C54 -0.3(3) . . . . ?
O10 C55 N4 C56 10.3(4) . . . . ?
C52 C55 N4 C56 -166.7(2) . . . . ?
O9 C54 N4 C55 -176.6(3) . . . . ?
C51 C54 N4 C55 0.0(3) . . . . ?
O9 C54 N4 C56 -10.0(4) . . . . ?
C51 C54 N4 C56 166.6(2) . . . . ?
C1 C56 N4 C55 -93.9(3) . . . . ?
C1 C56 N4 C54 101.2(3) . . . . ?
C18 C17 O3 C20 145.6(3) . . . . ?
C16 C17 O3 C20 -38.3(5) . . . . ?
C25 C20 O3 C17 137.7(3) . . . . ?
C21 C20 O3 C17 -46.8(4) . . . . ?
C49 C48 O8 C46 161.2(3) . . . . ?
C53 C48 O8 C46 -21.2(4) . . . . ?
C47 C46 O8 C48 137.3(3) . . . . ?
C45 C46 O8 C48 -47.4(4) . . . . ?
