#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:31:49 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250664.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_7250664
loop_
_publ_author_name
'Tominaga, Masahide'
'Kamada, Ryusei'
'Hyodo, Tadashi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Co-crystals built from macrocycles with pyromellitic diimides and
 naphthalene derivatives: transformation of a binary co-crystal solvate to
 a solvate through solvent exchange
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5003
_journal_page_last               5009
_journal_paper_doi               10.1039/D5CE00462D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C57.8 H52.8 Br2 Cl2.39 N4 O11'
_chemical_formula_weight         1223.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-08 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.352(3)
_cell_angle_beta                 93.154(3)
_cell_angle_gamma                108.044(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7752(10)
_cell_length_b                   11.4458(12)
_cell_length_c                   24.731(3)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     2614.3(5)
_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 0.974
_diffrn_measured_fraction_theta_max 0.920
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36841
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.695
_diffrn_reflns_theta_min         1.798
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.655
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.7498
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            yellowish-brown
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         10481
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+4.0575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10049
_reflns_number_total             10481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00462d2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7250664--7250669.cif.'
_cod_original_cell_volume        2614.4(5)
_cod_original_formula_sum        'C57.80 H52.80 Br2 Cl2.39 N4 O11'
_cod_database_code               7250664
_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   0.668
_shelx_estimated_absorpt_t_max   0.838
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
C60 C 0.1795(18) 0.0966(14) 0.2104(6) 0.019(3) Uani 0.132(3) 1 d D U P A -3
H60 H 0.248828 0.063967 0.190705 0.023 Uiso 0.132(3) 1 calc R U P A -3
Cl7 Cl 0.1360(10) -0.0099(10) 0.2392(4) 0.089(3) Uani 0.132(3) 1 d D U P A -3
Cl8 Cl 0.0833(16) 0.0891(13) 0.1545(5) 0.088(4) Uani 0.132(3) 1 d D U P A -3
Cl9 Cl 0.3036(14) 0.2182(13) 0.2326(9) 0.152(8) Uani 0.132(3) 1 d D U P A -3
C58 C 0.2521(7) 0.1525(6) 0.2047(3) 0.0318(15) Uani 0.514(7) 1 d . . P B -2
H58 H 0.305609 0.093870 0.193922 0.038 Uiso 0.514(7) 1 calc R U P B -2
Cl1 Cl 0.3343(6) 0.2945(4) 0.17839(18) 0.0380(9) Uani 0.514(7) 1 d . . P B -2
Cl2 Cl 0.2682(6) 0.1789(5) 0.2758(2) 0.0624(15) Uani 0.514(7) 1 d . . P B -2
Cl3 Cl 0.0713(2) 0.0879(2) 0.17860(10) 0.0423(7) Uani 0.514(7) 1 d . . P B -2
C59 C 0.211(3) 0.1805(15) 0.2173(7) 0.043(6) Uani 0.149(7) 1 d D U P C -1
H59 H 0.130868 0.216436 0.222954 0.052 Uiso 0.149(7) 1 calc R U P C -1
Cl4 Cl 0.2678(12) 0.1690(10) 0.2824(5) 0.030(2) Uani 0.149(7) 1 d D U P C -1
Cl5 Cl 0.1194(10) 0.0386(10) 0.1848(4) 0.064(4) Uani 0.149(7) 1 d D U P C -1
Cl6 Cl 0.319(2) 0.2841(16) 0.1780(5) 0.043(4) Uani 0.149(7) 1 d D U P C -1
C1 C 0.7392(2) 0.70803(19) 0.04008(8) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.5875(2) 0.68769(17) 0.05963(8) 0.0144(4) Uani 1 1 d . . . . .
H2A H 0.521983 0.606777 0.043168 0.017 Uiso 1 1 calc R U . . .
H2AB H 0.592211 0.686408 0.099658 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5270(2) 0.79058(17) 0.04381(8) 0.0150(4) Uani 1 1 d . . . . .
C4 C 0.5206(2) 0.7906(2) -0.01830(8) 0.0207(4) Uani 1 1 d . . . . .
H4A H 0.482038 0.856518 -0.029223 0.025 Uiso 1 1 calc R U . . .
H4AB H 0.454716 0.710466 -0.035386 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6715(3) 0.8121(2) -0.03826(9) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.665500 0.812001 -0.078763 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7295(2) 0.7084(2) -0.02216(9) 0.0236(4) Uani 1 1 d . . . . .
H6A H 0.826310 0.720974 -0.035409 0.028 Uiso 1 1 calc R U . . .
H6AB H 0.664481 0.627768 -0.039148 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6300(2) 0.91562(19) 0.06962(9) 0.0207(4) Uani 1 1 d . . . . .
H7A H 0.592224 0.982713 0.059771 0.025 Uiso 1 1 calc R U . . .
H7AB H 0.635923 0.916446 0.109746 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7810(2) 0.9377(2) 0.04965(10) 0.0255(5) Uani 1 1 d . . . . .
H8 H 0.846860 1.019303 0.066573 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8396(2) 0.83439(19) 0.06598(9) 0.0207(4) Uani 1 1 d . . . . .
H9A H 0.846438 0.834920 0.106087 0.025 Uiso 1 1 calc R U . . .
H9AB H 0.937695 0.848753 0.053693 0.025 Uiso 1 1 calc R U . . .
C10 C 0.7727(3) 0.9369(2) -0.01237(11) 0.0325(5) Uani 1 1 d . . . . .
H10A H 0.870241 0.951206 -0.025172 0.039 Uiso 1 1 calc R U . . .
H10B H 0.736289 1.003950 -0.023318 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7982(2) 0.60395(19) 0.05466(8) 0.0190(4) Uani 1 1 d . . . . .
H11A H 0.734649 0.524986 0.035599 0.023 Uiso 1 1 calc R U . . .
H11B H 0.895281 0.619551 0.041315 0.023 Uiso 1 1 calc R U . . .
C12 C 0.9312(2) 0.6500(2) 0.14825(9) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.8899(2) 0.61679(19) 0.20380(9) 0.0183(4) Uani 1 1 d . . . . .
C14 C 0.7490(2) 0.53596(18) 0.19868(8) 0.0178(4) Uani 1 1 d . . . . .
C15 C 0.6969(2) 0.51617(18) 0.13993(8) 0.0180(4) Uani 1 1 d . . . . .
C16 C 0.9689(2) 0.65690(19) 0.25346(9) 0.0196(4) Uani 1 1 d . . . . .
H16 H 1.065084 0.711721 0.256989 0.023 Uiso 1 1 calc R U . . .
C17 C 0.8959(2) 0.61032(19) 0.29811(9) 0.0188(4) Uani 1 1 d . . . . .
C18 C 0.7559(2) 0.52939(18) 0.29279(8) 0.0177(4) Uani 1 1 d . . . . .
C19 C 0.6767(2) 0.48863(18) 0.24295(9) 0.0182(4) Uani 1 1 d . . . . .
H19 H 0.580998 0.432953 0.239352 0.022 Uiso 1 1 calc R U . . .
C20 C 0.9449(2) 0.63645(19) 0.35724(9) 0.0195(4) Uani 1 1 d . . . . .
C21 C 0.7114(2) 0.50057(18) 0.34838(8) 0.0182(4) Uani 1 1 d . . . . .
C22 C 0.8244(2) 0.57525(19) 0.44357(8) 0.0183(4) Uani 1 1 d . . . . .
H22A H 0.923383 0.588347 0.459944 0.022 Uiso 1 1 calc R U . . .
H22B H 0.762835 0.493782 0.452587 0.022 Uiso 1 1 calc R U . . .
C23 C 0.7677(2) 0.67577(18) 0.46941(8) 0.0147(4) Uani 1 1 d . . . . .
C24 C 0.7613(2) 0.6602(2) 0.53059(8) 0.0214(4) Uani 1 1 d . . . . .
H24A H 0.695961 0.577076 0.535671 0.026 Uiso 1 1 calc R U . . .
H24B H 0.858697 0.667699 0.546977 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7067(2) 0.7586(2) 0.55919(9) 0.0244(5) Uani 1 1 d . . . . .
H25 H 0.703196 0.747487 0.598861 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8087(2) 0.8877(2) 0.55173(9) 0.0270(5) Uani 1 1 d . . . . .
H26A H 0.774074 0.951537 0.570340 0.032 Uiso 1 1 calc R U . . .
H26B H 0.906844 0.897314 0.568054 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8135(2) 0.90407(19) 0.49089(9) 0.0212(4) Uani 1 1 d . . . . .
H27 H 0.879961 0.988004 0.485952 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8687(2) 0.80547(18) 0.46222(8) 0.0178(4) Uani 1 1 d . . . . .
H28A H 0.872941 0.816778 0.422983 0.021 Uiso 1 1 calc R U . . .
H28B H 0.967360 0.814733 0.477803 0.021 Uiso 1 1 calc R U . . .
C29 C 0.6618(2) 0.89053(18) 0.46582(9) 0.0180(4) Uani 1 1 d . . . . .
H29A H 0.665258 0.902192 0.426601 0.022 Uiso 1 1 calc R U . . .
H29B H 0.626319 0.954645 0.483703 0.022 Uiso 1 1 calc R U . . .
C30 C 0.5583(2) 0.76163(18) 0.47310(8) 0.0151(4) Uani 1 1 d . . . . .
C31 C 0.6151(2) 0.66309(17) 0.44501(8) 0.0138(4) Uani 1 1 d . . . . .
H31A H 0.549212 0.579821 0.449553 0.017 Uiso 1 1 calc R U . . .
H31B H 0.617252 0.672488 0.405571 0.017 Uiso 1 1 calc R U . . .
C32 C 0.5547(2) 0.7459(2) 0.53416(8) 0.0206(4) Uani 1 1 d . . . . .
H32A H 0.487691 0.663615 0.539529 0.025 Uiso 1 1 calc R U . . .
H32B H 0.519171 0.809357 0.552592 0.025 Uiso 1 1 calc R U . . .
C33 C 0.4047(2) 0.74775(19) 0.44986(8) 0.0164(4) Uani 1 1 d . . . . .
H33A H 0.338502 0.668643 0.459388 0.020 Uiso 1 1 calc R U . . .
H33B H 0.373965 0.815199 0.467347 0.020 Uiso 1 1 calc R U . . .
C34 C 0.4019(2) 0.85633(18) 0.36486(8) 0.0166(4) Uani 1 1 d . . . . .
C35 C 0.3734(2) 0.81439(18) 0.30530(8) 0.0152(4) Uani 1 1 d . . . . .
C36 C 0.3468(2) 0.68733(18) 0.29894(8) 0.0158(4) Uani 1 1 d . . . . .
C37 C 0.3484(2) 0.64364(18) 0.35426(8) 0.0161(4) Uani 1 1 d . . . . .
C38 C 0.3791(2) 0.88432(18) 0.26175(8) 0.0166(4) Uani 1 1 d . . . . .
H38 H 0.394940 0.970792 0.266188 0.020 Uiso 1 1 calc R U . . .
C39 C 0.3600(2) 0.81799(18) 0.21111(8) 0.0158(4) Uani 1 1 d . . . . .
C40 C 0.3351(2) 0.69079(18) 0.20439(8) 0.0152(4) Uani 1 1 d . . . . .
C41 C 0.3273(2) 0.62062(18) 0.24816(8) 0.0158(4) Uani 1 1 d . . . . .
H41 H 0.309956 0.533932 0.243788 0.019 Uiso 1 1 calc R U . . .
C42 C 0.3721(2) 0.86413(18) 0.15605(8) 0.0164(4) Uani 1 1 d . . . . .
C43 C 0.3258(2) 0.65245(18) 0.14477(8) 0.0165(4) Uani 1 1 d . . . . .
C44 C 0.3729(2) 0.76682(19) 0.06111(8) 0.0172(4) Uani 1 1 d . . . . .
H44A H 0.335956 0.832991 0.049365 0.021 Uiso 1 1 calc R U . . .
H44B H 0.310087 0.687564 0.042079 0.021 Uiso 1 1 calc R U . . .
C45 C -0.2606(2) 0.20733(18) 0.30842(9) 0.0185(4) Uani 1 1 d . . . . .
C46 C -0.1570(2) 0.25853(19) 0.35076(8) 0.0186(4) Uani 1 1 d . . . . .
C47 C -0.0187(2) 0.3360(2) 0.34223(9) 0.0219(4) Uani 1 1 d . . . . .
H47 H 0.050786 0.370439 0.372262 0.026 Uiso 1 1 calc R U . . .
C48 C 0.0158(2) 0.3617(2) 0.29062(9) 0.0223(4) Uani 1 1 d . . . . .
H48 H 0.109260 0.414182 0.284885 0.027 Uiso 1 1 calc R U . . .
C49 C -0.0872(2) 0.31030(18) 0.24579(8) 0.0183(4) Uani 1 1 d . . . . .
C50 C -0.0537(2) 0.33562(19) 0.19165(9) 0.0205(4) Uani 1 1 d . . . . .
C51 C -0.1560(2) 0.28298(18) 0.14914(8) 0.0184(4) Uani 1 1 d . . . . .
C52 C -0.2954(2) 0.20705(19) 0.15765(9) 0.0208(4) Uani 1 1 d . . . . .
H52 H -0.364890 0.172841 0.127609 0.025 Uiso 1 1 calc R U . . .
C53 C -0.3304(2) 0.18270(19) 0.20934(9) 0.0206(4) Uani 1 1 d . . . . .
H53 H -0.424543 0.131717 0.215097 0.025 Uiso 1 1 calc R U . . .
C54 C -0.2272(2) 0.23292(18) 0.25431(8) 0.0170(4) Uani 1 1 d . . . . .
C55 C 0.7536(3) 0.8753(3) 0.22982(14) 0.0448(7) Uani 1 1 d . . . . .
H55A H 0.843856 0.879039 0.213532 0.067 Uiso 1 1 calc R U . . .
H55B H 0.726059 0.948074 0.222175 0.067 Uiso 1 1 calc R U . . .
H55C H 0.677226 0.800446 0.214308 0.067 Uiso 1 1 calc R U . . .
C56 C 0.7752(3) 0.8724(3) 0.29188(12) 0.0380(6) Uani 1 1 d . . . . .
C57 C 0.9154(4) 0.9684(3) 0.31884(14) 0.0563(9) Uani 1 1 d . . . . .
H57A H 0.997042 0.937385 0.313437 0.084 Uiso 1 1 calc R U . . .
H57B H 0.906511 0.982403 0.357894 0.084 Uiso 1 1 calc R U . . .
H57C H 0.931614 1.046168 0.302309 0.084 Uiso 1 1 calc R U . . .
N1 N 0.80832(19) 0.59164(16) 0.11302(7) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.82753(18) 0.57262(16) 0.38447(7) 0.0179(3) Uani 1 1 d . . . . .
N3 N 0.39044(17) 0.75045(15) 0.39093(7) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.36299(18) 0.76214(15) 0.11957(7) 0.0156(3) Uani 1 1 d . . . . .
O1 O 1.04580(16) 0.71345(16) 0.13510(6) 0.0264(3) Uani 1 1 d . . . . .
O2 O 1.06221(16) 0.69880(15) 0.37811(6) 0.0252(3) Uani 1 1 d . . . . .
O3 O 0.60064(16) 0.43005(14) 0.36089(6) 0.0227(3) Uani 1 1 d . . . . .
O4 O 0.58240(17) 0.44950(13) 0.11849(6) 0.0227(3) Uani 1 1 d . . . . .
O5 O 0.43129(16) 0.96031(13) 0.38678(6) 0.0207(3) Uani 1 1 d . . . . .
O6 O 0.38825(17) 0.96785(13) 0.14412(6) 0.0212(3) Uani 1 1 d . . . . .
O7 O 0.29225(17) 0.54963(13) 0.12127(6) 0.0217(3) Uani 1 1 d . . . . .
O8 O 0.31832(16) 0.53897(13) 0.36623(6) 0.0212(3) Uani 1 1 d . . . . .
O9 O -0.39482(17) 0.13096(15) 0.31393(6) 0.0275(4) Uani 1 1 d . . . . .
H9 H -0.404398 0.120678 0.346951 0.041 Uiso 1 1 calc R U . . .
O10 O 0.08028(18) 0.41198(17) 0.18646(7) 0.0334(4) Uani 1 1 d . . . . .
H10 H 0.094082 0.415314 0.153311 0.050 Uiso 1 1 calc R U . . .
O11 O 0.69450(19) 0.79623(18) 0.31625(8) 0.0373(4) Uani 1 1 d . . . . .
Br1 Br -0.20134(2) 0.22006(2) 0.42229(2) 0.02372(7) Uani 1 1 d . . . . .
Br2 Br -0.10639(2) 0.31448(2) 0.07717(2) 0.02300(7) 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'
Br Br -0.6763 1.2805 '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
Cl7 C60 Cl9 123.6(13) . . ?
Cl7 C60 Cl8 115.0(11) . . ?
Cl9 C60 Cl8 121.2(12) . . ?
Cl7 C60 H60 91.4 . . ?
Cl9 C60 H60 91.4 . . ?
Cl8 C60 H60 91.4 . . ?
Cl2 C58 Cl3 111.9(4) . . ?
Cl2 C58 Cl1 108.0(4) . . ?
Cl3 C58 Cl1 111.2(4) . . ?
Cl2 C58 H58 108.6 . . ?
Cl3 C58 H58 108.6 . . ?
Cl1 C58 H58 108.6 . . ?
Cl5 C59 Cl4 111.0(11) . . ?
Cl5 C59 Cl6 115.8(13) . . ?
Cl4 C59 Cl6 120.9(13) . . ?
Cl5 C59 H59 101.8 . . ?
Cl4 C59 H59 101.8 . . ?
Cl6 C59 H59 101.8 . . ?
C11 C1 C6 108.26(16) . . ?
C11 C1 C2 110.98(16) . . ?
C6 C1 C2 108.72(17) . . ?
C11 C1 C9 110.94(17) . . ?
C6 C1 C9 109.14(17) . . ?
C2 C1 C9 108.76(16) . . ?
C3 C2 C1 110.94(16) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2AB 109.5 . . ?
C1 C2 H2AB 109.5 . . ?
H2A C2 H2AB 108.0 . . ?
C4 C3 C44 107.95(16) . . ?
C4 C3 C2 108.45(16) . . ?
C44 C3 C2 110.77(16) . . ?
C4 C3 C7 108.81(16) . . ?
C44 C3 C7 111.99(16) . . ?
C2 C3 C7 108.79(16) . . ?
C3 C4 C5 110.46(17) . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4AB 109.6 . . ?
C5 C4 H4AB 109.6 . . ?
H4A C4 H4AB 108.1 . . ?
C10 C5 C6 109.8(2) . . ?
C10 C5 C4 109.46(19) . . ?
C6 C5 C4 109.31(18) . . ?
C10 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
C5 C6 C1 109.72(17) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6AB 109.7 . . ?
C1 C6 H6AB 109.7 . . ?
H6A C6 H6AB 108.2 . . ?
C8 C7 C3 110.27(17) . . ?
C8 C7 H7A 109.6 . . ?
C3 C7 H7A 109.6 . . ?
C8 C7 H7AB 109.6 . . ?
C3 C7 H7AB 109.6 . . ?
H7A C7 H7AB 108.1 . . ?
C10 C8 C7 109.88(19) . . ?
C10 C8 C9 109.08(19) . . ?
C7 C8 C9 109.17(17) . . ?
C10 C8 H8 109.6 . . ?
C7 C8 H8 109.6 . . ?
C9 C8 H8 109.6 . . ?
C8 C9 C1 110.15(17) . . ?
C8 C9 H9A 109.6 . . ?
C1 C9 H9A 109.6 . . ?
C8 C9 H9AB 109.6 . . ?
C1 C9 H9AB 109.6 . . ?
H9A C9 H9AB 108.1 . . ?
C8 C10 C5 109.56(18) . . ?
C8 C10 H10A 109.8 . . ?
C5 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C1 113.51(16) . . ?
N1 C11 H11A 108.9 . . ?
C1 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O1 C12 N1 125.6(2) . . ?
O1 C12 C13 128.6(2) . . ?
N1 C12 C13 105.75(17) . . ?
C16 C13 C14 122.6(2) . . ?
C16 C13 C12 129.19(19) . . ?
C14 C13 C12 108.15(18) . . ?
C19 C14 C13 122.91(19) . . ?
C19 C14 C15 129.27(19) . . ?
C13 C14 C15 107.81(18) . . ?
O4 C15 N1 125.47(19) . . ?
O4 C15 C14 128.36(19) . . ?
N1 C15 C14 106.18(17) . . ?
C13 C16 C17 114.56(19) . . ?
C13 C16 H16 122.7 . . ?
C17 C16 H16 122.7 . . ?
C18 C17 C16 122.59(19) . . ?
C18 C17 C20 108.05(18) . . ?
C16 C17 C20 129.34(19) . . ?
C19 C18 C17 122.9(2) . . ?
C19 C18 C21 128.85(19) . . ?
C17 C18 C21 108.24(18) . . ?
C18 C19 C14 114.40(19) . . ?
C18 C19 H19 122.8 . . ?
C14 C19 H19 122.8 . . ?
O2 C20 N2 126.1(2) . . ?
O2 C20 C17 127.9(2) . . ?
N2 C20 C17 105.96(17) . . ?
O3 C21 N2 125.87(19) . . ?
O3 C21 C18 128.62(19) . . ?
N2 C21 C18 105.51(17) . . ?
N2 C22 C23 114.12(16) . . ?
N2 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
N2 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C28 C23 C22 111.19(16) . . ?
C28 C23 C31 108.91(16) . . ?
C22 C23 C31 111.72(16) . . ?
C28 C23 C24 108.93(16) . . ?
C22 C23 C24 107.56(16) . . ?
C31 C23 C24 108.44(16) . . ?
C25 C24 C23 110.43(17) . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 109.59(18) . . ?
C24 C25 C32 109.49(18) . . ?
C26 C25 C32 109.08(19) . . ?
C24 C25 H25 109.6 . . ?
C26 C25 H25 109.6 . . ?
C32 C25 H25 109.6 . . ?
C27 C26 C25 109.25(17) . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 C29 109.76(17) . . ?
C26 C27 C28 109.67(18) . . ?
C29 C27 C28 109.28(16) . . ?
C26 C27 H27 109.4 . . ?
C29 C27 H27 109.4 . . ?
C28 C27 H27 109.4 . . ?
C23 C28 C27 110.08(16) . . ?
C23 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C23 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C27 C29 C30 109.92(17) . . ?
C27 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C27 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C33 C30 C32 108.25(16) . . ?
C33 C30 C29 110.70(17) . . ?
C32 C30 C29 108.68(16) . . ?
C33 C30 C31 111.08(15) . . ?
C32 C30 C31 109.10(17) . . ?
C29 C30 C31 108.97(15) . . ?
C23 C31 C30 110.75(15) . . ?
C23 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C30 C32 C25 110.08(17) . . ?
C30 C32 H32A 109.6 . . ?
C25 C32 H32A 109.6 . . ?
C30 C32 H32B 109.6 . . ?
C25 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
N3 C33 C30 113.90(16) . . ?
N3 C33 H33A 108.8 . . ?
C30 C33 H33A 108.8 . . ?
N3 C33 H33B 108.8 . . ?
C30 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O5 C34 N3 126.01(19) . . ?
O5 C34 C35 128.15(19) . . ?
N3 C34 C35 105.83(16) . . ?
C38 C35 C36 122.86(18) . . ?
C38 C35 C34 128.95(18) . . ?
C36 C35 C34 108.08(17) . . ?
C35 C36 C41 122.62(19) . . ?
C35 C36 C37 107.95(17) . . ?
C41 C36 C37 129.41(18) . . ?
O8 C37 N3 125.86(19) . . ?
O8 C37 C36 128.36(18) . . ?
N3 C37 C36 105.78(16) . . ?
C35 C38 C39 114.56(18) . . ?
C35 C38 H38 122.7 . . ?
C39 C38 H38 122.7 . . ?
C38 C39 C40 122.93(19) . . ?
C38 C39 C42 129.08(18) . . ?
C40 C39 C42 107.84(17) . . ?
C41 C40 C39 122.36(18) . . ?
C41 C40 C43 129.64(18) . . ?
C39 C40 C43 107.96(17) . . ?
C40 C41 C36 114.65(18) . . ?
C40 C41 H41 122.7 . . ?
C36 C41 H41 122.7 . . ?
O6 C42 N4 125.55(19) . . ?
O6 C42 C39 128.50(18) . . ?
N4 C42 C39 105.95(16) . . ?
O7 C43 N4 125.10(19) . . ?
O7 C43 C40 129.21(19) . . ?
N4 C43 C40 105.68(16) . . ?
N4 C44 C3 113.69(16) . . ?
N4 C44 H44A 108.8 . . ?
C3 C44 H44A 108.8 . . ?
N4 C44 H44B 108.8 . . ?
C3 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O9 C45 C46 124.55(19) . . ?
O9 C45 C54 116.15(18) . . ?
C46 C45 C54 119.29(18) . . ?
C45 C46 C47 121.78(19) . . ?
C45 C46 Br1 118.78(15) . . ?
C47 C46 Br1 119.42(16) . . ?
C48 C47 C46 119.9(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.18(19) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C54 120.01(19) . . ?
C48 C49 C50 121.18(19) . . ?
C54 C49 C50 118.81(19) . . ?
O10 C50 C51 124.7(2) . . ?
O10 C50 C49 115.84(18) . . ?
C51 C50 C49 119.48(19) . . ?
C50 C51 C52 121.68(19) . . ?
C50 C51 Br2 118.57(16) . . ?
C52 C51 Br2 119.74(16) . . ?
C53 C52 C51 119.77(19) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.48(19) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 119.76(19) . . ?
C53 C54 C45 121.45(19) . . ?
C49 C54 C45 118.80(19) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 C55 122.5(3) . . ?
O11 C56 C57 123.3(3) . . ?
C55 C56 C57 114.0(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C12 N1 C15 111.86(17) . . ?
C12 N1 C11 124.33(18) . . ?
C15 N1 C11 123.78(17) . . ?
C20 N2 C21 112.03(17) . . ?
C20 N2 C22 125.17(17) . . ?
C21 N2 C22 122.78(17) . . ?
C34 N3 C37 112.02(16) . . ?
C34 N3 C33 124.52(16) . . ?
C37 N3 C33 123.15(16) . . ?
C42 N4 C43 111.74(16) . . ?
C42 N4 C44 124.14(17) . . ?
C43 N4 C44 123.71(16) . . ?
C45 O9 H9 109.5 . . ?
C50 O10 H10 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
C60 Cl7 1.422(14) . ?
C60 Cl9 1.573(15) . ?
C60 Cl8 1.610(14) . ?
C60 H60 1.0000 . ?
C58 Cl2 1.750(7) . ?
C58 Cl3 1.755(7) . ?
C58 Cl1 1.767(8) . ?
C58 H58 1.0000 . ?
C59 Cl5 1.704(16) . ?
C59 Cl4 1.705(17) . ?
C59 Cl6 1.724(17) . ?
C59 H59 1.0000 . ?
C1 C11 1.533(3) . ?
C1 C6 1.537(3) . ?
C1 C2 1.540(3) . ?
C1 C9 1.541(3) . ?
C2 C3 1.538(3) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.534(3) . ?
C3 C44 1.536(3) . ?
C3 C7 1.539(3) . ?
C4 C5 1.534(3) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C10 1.531(4) . ?
C5 C6 1.534(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.534(3) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C10 1.531(3) . ?
C8 C9 1.536(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.462(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.208(3) . ?
C12 N1 1.395(3) . ?
C12 C13 1.497(3) . ?
C13 C16 1.380(3) . ?
C13 C14 1.394(3) . ?
C14 C19 1.389(3) . ?
C14 C15 1.490(3) . ?
C15 O4 1.208(3) . ?
C15 N1 1.400(3) . ?
C16 C17 1.398(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 C20 1.492(3) . ?
C18 C19 1.386(3) . ?
C18 C21 1.495(3) . ?
C19 H19 0.9500 . ?
C20 O2 1.209(3) . ?
C20 N2 1.394(3) . ?
C21 O3 1.205(3) . ?
C21 N2 1.401(3) . ?
C22 N2 1.462(3) . ?
C22 C23 1.537(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.537(3) . ?
C23 C31 1.537(3) . ?
C23 C24 1.539(3) . ?
C24 C25 1.532(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.536(3) . ?
C25 C32 1.537(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.532(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.532(3) . ?
C27 C28 1.538(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.539(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C33 1.535(3) . ?
C30 C32 1.535(3) . ?
C30 C31 1.541(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N3 1.460(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O5 1.211(2) . ?
C34 N3 1.392(3) . ?
C34 C35 1.498(3) . ?
C35 C38 1.383(3) . ?
C35 C36 1.391(3) . ?
C36 C41 1.391(3) . ?
C36 C37 1.493(3) . ?
C37 O8 1.206(2) . ?
C37 N3 1.402(3) . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(3) . ?
C39 C42 1.495(3) . ?
C40 C41 1.388(3) . ?
C40 C43 1.496(3) . ?
C41 H41 0.9500 . ?
C42 O6 1.210(3) . ?
C42 N4 1.397(2) . ?
C43 O7 1.211(2) . ?
C43 N4 1.399(3) . ?
C44 N4 1.458(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O9 1.353(2) . ?
C45 C46 1.374(3) . ?
C45 C54 1.425(3) . ?
C46 C47 1.406(3) . ?
C46 Br1 1.896(2) . ?
C47 C48 1.368(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.415(3) . ?
C48 H48 0.9500 . ?
C49 C54 1.418(3) . ?
C49 C50 1.426(3) . ?
C50 O10 1.350(3) . ?
C50 C51 1.373(3) . ?
C51 C52 1.408(3) . ?
C51 Br2 1.902(2) . ?
C52 C53 1.368(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.416(3) . ?
C53 H53 0.9500 . ?
C55 C56 1.542(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O11 1.205(3) . ?
C56 C57 1.544(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O9 H9 0.8400 . ?
O10 H10 0.8400 . ?
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
C11 C1 C2 C3 -178.68(16) . . . . ?
C6 C1 C2 C3 -59.7(2) . . . . ?
C9 C1 C2 C3 59.0(2) . . . . ?
C1 C2 C3 C4 59.2(2) . . . . ?
C1 C2 C3 C44 177.46(15) . . . . ?
C1 C2 C3 C7 -59.0(2) . . . . ?
C44 C3 C4 C5 -179.17(17) . . . . ?
C2 C3 C4 C5 -59.1(2) . . . . ?
C7 C3 C4 C5 59.1(2) . . . . ?
C3 C4 C5 C10 -60.0(2) . . . . ?
C3 C4 C5 C6 60.3(2) . . . . ?
C10 C5 C6 C1 59.8(2) . . . . ?
C4 C5 C6 C1 -60.2(2) . . . . ?
C11 C1 C6 C5 -179.70(18) . . . . ?
C2 C1 C6 C5 59.6(2) . . . . ?
C9 C1 C6 C5 -58.9(2) . . . . ?
C4 C3 C7 C8 -58.7(2) . . . . ?
C44 C3 C7 C8 -177.90(17) . . . . ?
C2 C3 C7 C8 59.3(2) . . . . ?
C3 C7 C8 C10 59.4(2) . . . . ?
C3 C7 C8 C9 -60.2(2) . . . . ?
C10 C8 C9 C1 -60.0(2) . . . . ?
C7 C8 C9 C1 60.1(2) . . . . ?
C11 C1 C9 C8 178.47(17) . . . . ?
C6 C1 C9 C8 59.3(2) . . . . ?
C2 C1 C9 C8 -59.2(2) . . . . ?
C7 C8 C10 C5 -59.4(2) . . . . ?
C9 C8 C10 C5 60.2(2) . . . . ?
C6 C5 C10 C8 -60.5(2) . . . . ?
C4 C5 C10 C8 59.5(2) . . . . ?
C6 C1 C11 N1 -178.22(17) . . . . ?
C2 C1 C11 N1 -59.0(2) . . . . ?
C9 C1 C11 N1 62.1(2) . . . . ?
O1 C12 C13 C16 4.8(4) . . . . ?
N1 C12 C13 C16 -175.4(2) . . . . ?
O1 C12 C13 C14 -176.7(2) . . . . ?
N1 C12 C13 C14 3.2(2) . . . . ?
C16 C13 C14 C19 -0.3(3) . . . . ?
C12 C13 C14 C19 -178.99(18) . . . . ?
C16 C13 C14 C15 178.38(19) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C19 C14 C15 O4 -4.0(4) . . . . ?
C13 C14 C15 O4 177.4(2) . . . . ?
C19 C14 C15 N1 175.9(2) . . . . ?
C13 C14 C15 N1 -2.7(2) . . . . ?
C14 C13 C16 C17 -0.3(3) . . . . ?
C12 C13 C16 C17 178.1(2) . . . . ?
C13 C16 C17 C18 0.6(3) . . . . ?
C13 C16 C17 C20 -177.7(2) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C20 C17 C18 C19 178.32(19) . . . . ?
C16 C17 C18 C21 -179.05(19) . . . . ?
C20 C17 C18 C21 -0.4(2) . . . . ?
C17 C18 C19 C14 -0.3(3) . . . . ?
C21 C18 C19 C14 178.16(19) . . . . ?
C13 C14 C19 C18 0.6(3) . . . . ?
C15 C14 C19 C18 -177.82(19) . . . . ?
C18 C17 C20 O2 176.9(2) . . . . ?
C16 C17 C20 O2 -4.6(4) . . . . ?
C18 C17 C20 N2 -2.4(2) . . . . ?
C16 C17 C20 N2 176.2(2) . . . . ?
C19 C18 C21 O3 5.0(4) . . . . ?
C17 C18 C21 O3 -176.4(2) . . . . ?
C19 C18 C21 N2 -175.6(2) . . . . ?
C17 C18 C21 N2 3.0(2) . . . . ?
N2 C22 C23 C28 -64.7(2) . . . . ?
N2 C22 C23 C31 57.2(2) . . . . ?
N2 C22 C23 C24 176.09(16) . . . . ?
C28 C23 C24 C25 58.9(2) . . . . ?
C22 C23 C24 C25 179.49(17) . . . . ?
C31 C23 C24 C25 -59.5(2) . . . . ?
C23 C24 C25 C26 -59.7(2) . . . . ?
C23 C24 C25 C32 59.9(2) . . . . ?
C24 C25 C26 C27 59.8(2) . . . . ?
C32 C25 C26 C27 -60.1(2) . . . . ?
C25 C26 C27 C29 60.1(2) . . . . ?
C25 C26 C27 C28 -60.0(2) . . . . ?
C22 C23 C28 C27 -177.17(16) . . . . ?
C31 C23 C28 C27 59.3(2) . . . . ?
C24 C23 C28 C27 -58.8(2) . . . . ?
C26 C27 C28 C23 60.0(2) . . . . ?
C29 C27 C28 C23 -60.3(2) . . . . ?
C26 C27 C29 C30 -60.1(2) . . . . ?
C28 C27 C29 C30 60.3(2) . . . . ?
C27 C29 C30 C33 178.18(16) . . . . ?
C27 C29 C30 C32 59.4(2) . . . . ?
C27 C29 C30 C31 -59.4(2) . . . . ?
C28 C23 C31 C30 -59.0(2) . . . . ?
C22 C23 C31 C30 177.78(15) . . . . ?
C24 C23 C31 C30 59.4(2) . . . . ?
C33 C30 C31 C23 -178.70(15) . . . . ?
C32 C30 C31 C23 -59.5(2) . . . . ?
C29 C30 C31 C23 59.1(2) . . . . ?
C33 C30 C32 C25 179.79(18) . . . . ?
C29 C30 C32 C25 -59.9(2) . . . . ?
C31 C30 C32 C25 58.8(2) . . . . ?
C24 C25 C32 C30 -59.3(2) . . . . ?
C26 C25 C32 C30 60.6(2) . . . . ?
C32 C30 C33 N3 -175.14(16) . . . . ?
C29 C30 C33 N3 65.8(2) . . . . ?
C31 C30 C33 N3 -55.4(2) . . . . ?
O5 C34 C35 C38 2.6(4) . . . . ?
N3 C34 C35 C38 -176.31(19) . . . . ?
O5 C34 C35 C36 178.9(2) . . . . ?
N3 C34 C35 C36 0.0(2) . . . . ?
C38 C35 C36 C41 1.6(3) . . . . ?
C34 C35 C36 C41 -174.96(18) . . . . ?
C38 C35 C36 C37 -179.95(18) . . . . ?
C34 C35 C36 C37 3.5(2) . . . . ?
C35 C36 C37 O8 173.3(2) . . . . ?
C41 C36 C37 O8 -8.4(4) . . . . ?
C35 C36 C37 N3 -5.7(2) . . . . ?
C41 C36 C37 N3 172.64(19) . . . . ?
C36 C35 C38 C39 -1.6(3) . . . . ?
C34 C35 C38 C39 174.17(19) . . . . ?
C35 C38 C39 C40 0.8(3) . . . . ?
C35 C38 C39 C42 -174.14(19) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C42 C39 C40 C41 175.98(18) . . . . ?
C38 C39 C40 C43 -177.73(18) . . . . ?
C42 C39 C40 C43 -1.9(2) . . . . ?
C39 C40 C41 C36 -0.2(3) . . . . ?
C43 C40 C41 C36 177.10(19) . . . . ?
C35 C36 C41 C40 -0.6(3) . . . . ?
C37 C36 C41 C40 -178.68(19) . . . . ?
C38 C39 C42 O6 -7.5(4) . . . . ?
C40 C39 C42 O6 177.0(2) . . . . ?
C38 C39 C42 N4 171.8(2) . . . . ?
C40 C39 C42 N4 -3.8(2) . . . . ?
C41 C40 C43 O7 10.0(4) . . . . ?
C39 C40 C43 O7 -172.4(2) . . . . ?
C41 C40 C43 N4 -170.82(19) . . . . ?
C39 C40 C43 N4 6.8(2) . . . . ?
C4 C3 C44 N4 178.92(16) . . . . ?
C2 C3 C44 N4 60.3(2) . . . . ?
C7 C3 C44 N4 -61.3(2) . . . . ?
O9 C45 C46 C47 179.1(2) . . . . ?
C54 C45 C46 C47 0.2(3) . . . . ?
O9 C45 C46 Br1 0.6(3) . . . . ?
C54 C45 C46 Br1 -178.33(15) . . . . ?
C45 C46 C47 C48 -0.3(3) . . . . ?
Br1 C46 C47 C48 178.23(17) . . . . ?
C46 C47 C48 C49 -0.1(3) . . . . ?
C47 C48 C49 C54 0.6(3) . . . . ?
C47 C48 C49 C50 -179.9(2) . . . . ?
C48 C49 C50 O10 -0.8(3) . . . . ?
C54 C49 C50 O10 178.6(2) . . . . ?
C48 C49 C50 C51 179.3(2) . . . . ?
C54 C49 C50 C51 -1.2(3) . . . . ?
O10 C50 C51 C52 -178.0(2) . . . . ?
C49 C50 C51 C52 1.9(3) . . . . ?
O10 C50 C51 Br2 2.0(3) . . . . ?
C49 C50 C51 Br2 -178.18(16) . . . . ?
C50 C51 C52 C53 -1.1(3) . . . . ?
Br2 C51 C52 C53 178.92(16) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C53 C54 C49 0.8(3) . . . . ?
C52 C53 C54 C45 -179.1(2) . . . . ?
C48 C49 C54 C53 179.41(19) . . . . ?
C50 C49 C54 C53 -0.1(3) . . . . ?
C48 C49 C54 C45 -0.7(3) . . . . ?
C50 C49 C54 C45 179.82(19) . . . . ?
O9 C45 C54 C53 1.2(3) . . . . ?
C46 C45 C54 C53 -179.8(2) . . . . ?
O9 C45 C54 C49 -178.70(19) . . . . ?
C46 C45 C54 C49 0.3(3) . . . . ?
O1 C12 N1 C15 174.8(2) . . . . ?
C13 C12 N1 C15 -5.1(2) . . . . ?
O1 C12 N1 C11 -3.2(3) . . . . ?
C13 C12 N1 C11 176.95(17) . . . . ?
O4 C15 N1 C12 -175.2(2) . . . . ?
C14 C15 N1 C12 5.0(2) . . . . ?
O4 C15 N1 C11 2.8(3) . . . . ?
C14 C15 N1 C11 -177.09(17) . . . . ?
C1 C11 N1 C12 -92.2(2) . . . . ?
C1 C11 N1 C15 90.1(2) . . . . ?
O2 C20 N2 C21 -174.8(2) . . . . ?
C17 C20 N2 C21 4.5(2) . . . . ?
O2 C20 N2 C22 3.2(3) . . . . ?
C17 C20 N2 C22 -177.54(18) . . . . ?
O3 C21 N2 C20 174.7(2) . . . . ?
C18 C21 N2 C20 -4.7(2) . . . . ?
O3 C21 N2 C22 -3.3(3) . . . . ?
C18 C21 N2 C22 177.27(17) . . . . ?
C23 C22 N2 C20 91.5(2) . . . . ?
C23 C22 N2 C21 -90.7(2) . . . . ?
O5 C34 N3 C37 177.26(19) . . . . ?
C35 C34 N3 C37 -3.8(2) . . . . ?
O5 C34 N3 C33 3.5(3) . . . . ?
C35 C34 N3 C33 -177.49(17) . . . . ?
O8 C37 N3 C34 -173.16(19) . . . . ?
C36 C37 N3 C34 5.9(2) . . . . ?
O8 C37 N3 C33 0.7(3) . . . . ?
C36 C37 N3 C33 179.67(16) . . . . ?
C30 C33 N3 C34 -93.0(2) . . . . ?
C30 C33 N3 C37 94.0(2) . . . . ?
O6 C42 N4 C43 -172.3(2) . . . . ?
C39 C42 N4 C43 8.4(2) . . . . ?
O6 C42 N4 C44 0.5(3) . . . . ?
C39 C42 N4 C44 -178.74(17) . . . . ?
O7 C43 N4 C42 169.7(2) . . . . ?
C40 C43 N4 C42 -9.5(2) . . . . ?
O7 C43 N4 C44 -3.2(3) . . . . ?
C40 C43 N4 C44 177.61(17) . . . . ?
C3 C44 N4 C42 92.0(2) . . . . ?
C3 C44 N4 C43 -96.1(2) . . . . ?
