#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:31:49 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250667.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_7250667
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            'C60 H58 Br2 N4 O12'
_chemical_formula_weight         1186.92
_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                94.639(2)
_cell_angle_beta                 92.734(2)
_cell_angle_gamma                107.934(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7166(6)
_cell_length_b                   11.3692(7)
_cell_length_c                   24.7966(16)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     2590.0(3)
_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 0.989
_diffrn_measured_fraction_theta_max 0.935
_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  0.0225
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38075
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.641
_diffrn_reflns_theta_min         1.793
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            yellowish-brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+1.7499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10351
_reflns_number_total             10549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00462d2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7250664--7250669.cif.'
_cod_database_code               7250667
_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   0.747
_shelx_estimated_absorpt_t_max   0.820
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 0.47821(15) 0.21229(12) 0.95721(5) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.41964(14) 0.31621(12) 0.94040(5) 0.0116(2) Uani 1 1 d . . . . .
H2A H 0.414111 0.314686 0.900369 0.014 Uiso 1 1 calc R U . . .
H2AB H 0.487125 0.397815 0.955758 0.014 Uiso 1 1 calc R U . . .
C3 C 0.26804(14) 0.30020(12) 0.96058(5) 0.0126(3) Uani 1 1 d . . . . .
C4 C 0.16443(15) 0.17317(13) 0.93655(6) 0.0153(3) Uani 1 1 d . . . . .
H4A H 0.066595 0.161746 0.949315 0.018 Uiso 1 1 calc R U . . .
H4AB H 0.156648 0.169666 0.896462 0.018 Uiso 1 1 calc R U . . .
C5 C 0.22111(15) 0.06888(13) 0.95399(6) 0.0169(3) Uani 1 1 d . . . . .
H5 H 0.153099 -0.013323 0.938146 0.020 Uiso 1 1 calc R U . . .
C6 C 0.37192(15) 0.08650(12) 0.93309(6) 0.0150(3) Uani 1 1 d . . . . .
H6A H 0.408321 0.018529 0.943453 0.018 Uiso 1 1 calc R U . . .
H6AB H 0.364861 0.083042 0.892993 0.018 Uiso 1 1 calc R U . . .
C7 C 0.23053(17) 0.07353(14) 1.01598(6) 0.0201(3) Uani 1 1 d . . . . .
H7A H 0.133304 0.062498 1.029268 0.024 Uiso 1 1 calc R U . . .
H7AB H 0.265093 0.005453 1.027499 0.024 Uiso 1 1 calc R U . . .
C8 C 0.33566(16) 0.19903(13) 1.04006(6) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.342709 0.202185 1.080545 0.020 Uiso 1 1 calc R U . . .
C9 C 0.48613(15) 0.21560(13) 1.01929(5) 0.0145(3) Uani 1 1 d . . . . .
H9A H 0.554634 0.295988 1.035483 0.017 Uiso 1 1 calc R U . . .
H9AB H 0.522718 0.148395 1.030534 0.017 Uiso 1 1 calc R U . . .
C10 C 0.27956(15) 0.30373(13) 1.02275(6) 0.0155(3) Uani 1 1 d . . . . .
H10A H 0.346594 0.385051 1.038638 0.019 Uiso 1 1 calc R U . . .
H10B H 0.183040 0.293933 1.036480 0.019 Uiso 1 1 calc R U . . .
C11 C 0.63229(15) 0.23160(13) 0.93922(5) 0.0140(3) Uani 1 1 d . . . . .
H11A H 0.698076 0.310398 0.958031 0.017 Uiso 1 1 calc R U . . .
H11B H 0.666615 0.163214 0.950510 0.017 Uiso 1 1 calc R U . . .
C12 C 0.67857(14) 0.34534(13) 0.85572(6) 0.0134(3) Uani 1 1 d . . . . .
C13 C 0.66565(14) 0.30702(13) 0.79621(6) 0.0128(3) Uani 1 1 d . . . . .
C14 C 0.63885(14) 0.17889(13) 0.78945(6) 0.0131(3) Uani 1 1 d . . . . .
C15 C 0.62861(14) 0.13248(13) 0.84422(6) 0.0136(3) Uani 1 1 d . . . . .
C16 C 0.67260(14) 0.37771(13) 0.75271(6) 0.0135(3) Uani 1 1 d . . . . .
H16 H 0.690490 0.465035 0.757313 0.016 Uiso 1 1 calc R U . . .
C17 C 0.65137(14) 0.31088(13) 0.70201(6) 0.0129(3) Uani 1 1 d . . . . .
C18 C 0.62363(14) 0.18303(13) 0.69542(6) 0.0130(3) Uani 1 1 d . . . . .
C19 C 0.61807(14) 0.11207(13) 0.73887(6) 0.0135(3) Uani 1 1 d . . . . .
H19 H 0.601387 0.024906 0.734239 0.016 Uiso 1 1 calc R U . . .
C20 C 0.65021(14) 0.35532(13) 0.64704(6) 0.0139(3) Uani 1 1 d . . . . .
C21 C 0.59557(14) 0.14187(13) 0.63611(6) 0.0136(3) Uani 1 1 d . . . . .
C22 C 0.59604(14) 0.25183(13) 0.55144(5) 0.0141(3) Uani 1 1 d . . . . .
H22A H 0.627154 0.183923 0.533821 0.017 Uiso 1 1 calc R U . . .
H22B H 0.663061 0.331463 0.542257 0.017 Uiso 1 1 calc R U . . .
C23 C 0.44204(14) 0.23864(12) 0.52811(5) 0.0122(3) Uani 1 1 d . . . . .
C24 C 0.44701(15) 0.25429(14) 0.46712(6) 0.0172(3) Uani 1 1 d . . . . .
H24A H 0.514933 0.336842 0.461850 0.021 Uiso 1 1 calc R U . . .
H24B H 0.482825 0.190047 0.448746 0.021 Uiso 1 1 calc R U . . .
C25 C 0.29500(16) 0.24225(15) 0.44194(6) 0.0191(3) Uani 1 1 d . . . . .
H25 H 0.299621 0.253250 0.402391 0.023 Uiso 1 1 calc R U . . .
C26 C 0.19144(16) 0.11302(15) 0.44929(6) 0.0216(3) Uani 1 1 d . . . . .
H26A H 0.093278 0.104060 0.432994 0.026 Uiso 1 1 calc R U . . .
H26B H 0.225991 0.048224 0.430691 0.026 Uiso 1 1 calc R U . . .
C27 C 0.18526(15) 0.09671(13) 0.50992(6) 0.0173(3) Uani 1 1 d . . . . .
H27 H 0.117917 0.012447 0.514730 0.021 Uiso 1 1 calc R U . . .
C28 C 0.33714(15) 0.10955(12) 0.53519(6) 0.0150(3) Uani 1 1 d . . . . .
H28A H 0.372849 0.044569 0.517428 0.018 Uiso 1 1 calc R U . . .
H28B H 0.332478 0.097991 0.574286 0.018 Uiso 1 1 calc R U . . .
C29 C 0.12957(14) 0.19599(13) 0.53831(6) 0.0146(3) Uani 1 1 d . . . . .
H29A H 0.124105 0.184782 0.577421 0.017 Uiso 1 1 calc R U . . .
H29B H 0.030837 0.187052 0.522615 0.017 Uiso 1 1 calc R U . . .
C30 C 0.23190(14) 0.32622(12) 0.53126(5) 0.0128(3) Uani 1 1 d . . . . .
C31 C 0.38476(14) 0.33815(12) 0.55600(5) 0.0120(2) Uani 1 1 d . . . . .
H31A H 0.451656 0.421752 0.551674 0.014 Uiso 1 1 calc R U . . .
H31B H 0.381217 0.328656 0.595292 0.014 Uiso 1 1 calc R U . . .
C32 C 0.23980(16) 0.34188(14) 0.47042(6) 0.0172(3) Uani 1 1 d . . . . .
H32A H 0.142314 0.334759 0.454008 0.021 Uiso 1 1 calc R U . . .
H32B H 0.305909 0.425398 0.465473 0.021 Uiso 1 1 calc R U . . .
C33 C 0.17491(15) 0.42761(13) 0.55702(6) 0.0156(3) Uani 1 1 d . . . . .
H33A H 0.236297 0.509355 0.547663 0.019 Uiso 1 1 calc R U . . .
H33B H 0.075142 0.414021 0.541144 0.019 Uiso 1 1 calc R U . . .
C34 C 0.05580(15) 0.36684(13) 0.64371(6) 0.0156(3) Uani 1 1 d . . . . .
C35 C 0.10615(15) 0.39419(13) 0.70264(6) 0.0146(3) Uani 1 1 d . . . . .
C36 C 0.24682(15) 0.47581(13) 0.70712(6) 0.0145(3) Uani 1 1 d . . . . .
C37 C 0.29049(15) 0.50409(13) 0.65153(6) 0.0149(3) Uani 1 1 d . . . . .
C38 C 0.03420(15) 0.34726(13) 0.74722(6) 0.0152(3) Uani 1 1 d . . . . .
H38 H -0.062043 0.291496 0.744126 0.018 Uiso 1 1 calc R U . . .
C39 C 0.11513(15) 0.38890(13) 0.79667(6) 0.0147(3) Uani 1 1 d . . . . .
C40 C 0.25649(15) 0.47007(12) 0.80085(6) 0.0143(3) Uani 1 1 d . . . . .
C41 C 0.32787(15) 0.51714(12) 0.75640(6) 0.0147(3) Uani 1 1 d . . . . .
H41 H 0.424085 0.572949 0.759458 0.018 Uiso 1 1 calc R U . . .
C42 C 0.07554(15) 0.35637(13) 0.85226(6) 0.0154(3) Uani 1 1 d . . . . .
C43 C 0.31167(15) 0.49074(12) 0.85900(6) 0.0144(3) Uani 1 1 d . . . . .
C44 C 0.21114(15) 0.40566(13) 0.94504(5) 0.0152(3) Uani 1 1 d . . . . .
H44A H 0.113999 0.392507 0.958713 0.018 Uiso 1 1 calc R U . . .
H44B H 0.276415 0.485332 0.963288 0.018 Uiso 1 1 calc R U . . .
C45 C 1.04332(15) 0.67125(13) 0.80855(6) 0.0148(3) Uani 1 1 d . . . . .
C46 C 1.14762(15) 0.71985(13) 0.85074(6) 0.0149(3) Uani 1 1 d . . . . .
C47 C 1.28910(15) 0.79373(13) 0.84234(6) 0.0161(3) Uani 1 1 d . . . . .
H47 H 1.358951 0.826165 0.872318 0.019 Uiso 1 1 calc R U . . .
C48 C 1.32573(15) 0.81870(13) 0.79097(6) 0.0157(3) Uani 1 1 d . . . . .
H48 H 1.420926 0.869106 0.785327 0.019 Uiso 1 1 calc R U . . .
C49 C 1.22205(15) 0.76957(12) 0.74609(6) 0.0140(3) Uani 1 1 d . . . . .
C50 C 1.25835(15) 0.79312(13) 0.69215(6) 0.0150(3) Uani 1 1 d . . . . .
C51 C 1.15454(15) 0.74296(13) 0.64986(6) 0.0153(3) Uani 1 1 d . . . . .
C52 C 1.01328(15) 0.66829(13) 0.65829(6) 0.0171(3) Uani 1 1 d . . . . .
H52 H 0.944018 0.634289 0.628257 0.021 Uiso 1 1 calc R U . . .
C53 C 0.97610(15) 0.64489(13) 0.70966(6) 0.0168(3) Uani 1 1 d . . . . .
H53 H 0.880810 0.594743 0.715342 0.020 Uiso 1 1 calc R U . . .
C54 C 1.07943(15) 0.69527(12) 0.75458(6) 0.0140(3) Uani 1 1 d . . . . .
C55 C 0.9011(2) -0.07947(18) 0.84450(8) 0.0323(4) Uani 1 1 d . . . . .
H55A H 1.004665 -0.066005 0.840727 0.048 Uiso 1 1 calc R U . . .
H55B H 0.858804 -0.158533 0.859665 0.048 Uiso 1 1 calc R U . . .
H55C H 0.889157 -0.011511 0.868800 0.048 Uiso 1 1 calc R U . . .
C56 C 0.82605(19) -0.08306(19) 0.79001(8) 0.0343(4) Uani 1 1 d . . . . .
C57 C 0.7047(3) -0.2003(2) 0.77176(12) 0.0631(8) Uani 1 1 d . . . . .
H57A H 0.667076 -0.195880 0.734861 0.095 Uiso 1 1 calc R U . . .
H57B H 0.626861 -0.209837 0.796359 0.095 Uiso 1 1 calc R U . . .
H57C H 0.741071 -0.271647 0.772157 0.095 Uiso 1 1 calc R U . . .
C58 C 0.2393(2) 0.12481(16) 0.76729(7) 0.0291(4) Uani 1 1 d . . . . .
H58A H 0.264649 0.050190 0.774427 0.044 Uiso 1 1 calc R U . . .
H58B H 0.147375 0.121438 0.782753 0.044 Uiso 1 1 calc R U . . .
H58C H 0.315974 0.198700 0.783961 0.044 Uiso 1 1 calc R U . . .
C59 C 0.22390(17) 0.13112(14) 0.70710(7) 0.0222(3) Uani 1 1 d . . . . .
C60 C 0.09748(19) 0.03566(16) 0.67592(7) 0.0284(4) Uani 1 1 d . . . . .
H60A H 0.121073 0.021645 0.638442 0.043 Uiso 1 1 calc R U . . .
H60B H 0.012715 0.065107 0.676033 0.043 Uiso 1 1 calc R U . . .
H60C H 0.075830 -0.042319 0.692856 0.043 Uiso 1 1 calc R U . . .
N1 N 0.64088(12) 0.23560(11) 0.88080(5) 0.0128(2) Uani 1 1 d . . . . .
N2 N 0.60856(12) 0.24836(11) 0.61025(5) 0.0129(2) Uani 1 1 d . . . . .
N3 N 0.17300(13) 0.43117(11) 0.61595(5) 0.0148(2) Uani 1 1 d . . . . .
N4 N 0.20044(13) 0.41531(11) 0.88672(5) 0.0146(2) Uani 1 1 d . . . . .
O1 O 0.61168(11) 0.02808(9) 0.85612(4) 0.0170(2) Uani 1 1 d . . . . .
O2 O 0.56537(11) 0.03704(9) 0.61409(4) 0.0181(2) Uani 1 1 d . . . . .
O3 O 0.68050(11) 0.46074(9) 0.63536(4) 0.0185(2) Uani 1 1 d . . . . .
O4 O 0.71502(11) 0.44893(9) 0.87929(4) 0.0180(2) Uani 1 1 d . . . . .
O5 O 0.40102(11) 0.57494(9) 0.63856(4) 0.0194(2) Uani 1 1 d . . . . .
O6 O -0.06208(11) 0.30326(10) 0.62344(4) 0.0212(2) Uani 1 1 d . . . . .
O7 O -0.03914(11) 0.29388(11) 0.86642(4) 0.0217(2) Uani 1 1 d . . . . .
O8 O 0.42729(11) 0.55772(9) 0.87948(4) 0.0184(2) Uani 1 1 d . . . . .
O9 O 0.90490(11) 0.60096(10) 0.81368(4) 0.0205(2) Uani 1 1 d . . . . .
H9 H 0.894233 0.588161 0.846337 0.031 Uiso 1 1 calc R U . . .
O10 O 1.39527(11) 0.86604(10) 0.68668(4) 0.0214(2) Uani 1 1 d . . . . .
H10 H 1.406015 0.876026 0.653769 0.032 Uiso 1 1 calc R U . . .
O11 O 0.86227(17) 0.00484(19) 0.76374(6) 0.0539(4) Uani 1 1 d . . . . .
O12 O 0.30880(14) 0.21107(13) 0.68480(6) 0.0354(3) Uani 1 1 d . . . . .
Br1 Br 1.09754(2) 0.68719(2) 0.92246(2) 0.01846(5) Uani 1 1 d . . . . .
Br2 Br 1.20180(2) 0.77927(2) 0.57848(2) 0.01901(5) 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'
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
C9 C1 C6 108.55(11) . . ?
C9 C1 C2 108.91(11) . . ?
C6 C1 C2 108.64(11) . . ?
C9 C1 C11 107.77(11) . . ?
C6 C1 C11 111.97(11) . . ?
C2 C1 C11 110.94(11) . . ?
C1 C2 C3 111.00(11) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2AB 109.4 . . ?
C3 C2 H2AB 109.4 . . ?
H2A C2 H2AB 108.0 . . ?
C44 C3 C10 108.49(11) . . ?
C44 C3 C4 110.89(11) . . ?
C10 C3 C4 108.96(11) . . ?
C44 C3 C2 111.03(11) . . ?
C10 C3 C2 108.48(11) . . ?
C4 C3 C2 108.93(11) . . ?
C5 C4 C3 110.00(11) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4AB 109.7 . . ?
C3 C4 H4AB 109.7 . . ?
H4A C4 H4AB 108.2 . . ?
C7 C5 C4 109.38(12) . . ?
C7 C5 C6 110.11(12) . . ?
C4 C5 C6 109.10(11) . . ?
C7 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
C1 C6 C5 110.16(11) . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6AB 109.6 . . ?
C5 C6 H6AB 109.6 . . ?
H6A C6 H6AB 108.1 . . ?
C8 C7 C5 109.24(12) . . ?
C8 C7 H7A 109.8 . . ?
C5 C7 H7A 109.8 . . ?
C8 C7 H7AB 109.8 . . ?
C5 C7 H7AB 109.8 . . ?
H7A C7 H7AB 108.3 . . ?
C7 C8 C9 109.58(12) . . ?
C7 C8 C10 109.35(12) . . ?
C9 C8 C10 109.41(11) . . ?
C7 C8 H8 109.5 . . ?
C9 C8 H8 109.5 . . ?
C10 C8 H8 109.5 . . ?
C1 C9 C8 110.42(11) . . ?
C1 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C1 C9 H9AB 109.6 . . ?
C8 C9 H9AB 109.6 . . ?
H9A C9 H9AB 108.1 . . ?
C8 C10 C3 110.17(11) . . ?
C8 C10 H10A 109.6 . . ?
C3 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
C3 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C1 113.29(11) . . ?
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 . . ?
O4 C12 N1 124.96(13) . . ?
O4 C12 C13 129.00(13) . . ?
N1 C12 C13 106.03(11) . . ?
C16 C13 C14 122.60(13) . . ?
C16 C13 C12 129.91(13) . . ?
C14 C13 C12 107.46(12) . . ?
C19 C14 C13 122.70(13) . . ?
C19 C14 C15 129.00(13) . . ?
C13 C14 C15 108.19(12) . . ?
O1 C15 N1 125.35(13) . . ?
O1 C15 C14 128.95(13) . . ?
N1 C15 C14 105.70(11) . . ?
C17 C16 C13 114.78(12) . . ?
C17 C16 H16 122.6 . . ?
C13 C16 H16 122.6 . . ?
C16 C17 C18 122.48(13) . . ?
C16 C17 C20 129.44(13) . . ?
C18 C17 C20 108.07(12) . . ?
C17 C18 C19 122.92(13) . . ?
C17 C18 C21 107.79(12) . . ?
C19 C18 C21 129.23(13) . . ?
C14 C19 C18 114.51(12) . . ?
C14 C19 H19 122.7 . . ?
C18 C19 H19 122.7 . . ?
O3 C20 N2 125.76(13) . . ?
O3 C20 C17 128.42(13) . . ?
N2 C20 C17 105.81(11) . . ?
O2 C21 N2 125.91(13) . . ?
O2 C21 C18 127.79(13) . . ?
N2 C21 C18 106.30(11) . . ?
N2 C22 C23 113.87(11) . . ?
N2 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C28 C23 C22 110.79(11) . . ?
C28 C23 C31 108.85(11) . . ?
C22 C23 C31 111.18(11) . . ?
C28 C23 C24 108.61(11) . . ?
C22 C23 C24 108.34(11) . . ?
C31 C23 C24 109.02(11) . . ?
C25 C24 C23 110.25(11) . . ?
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 . . ?
C32 C25 C26 109.41(12) . . ?
C32 C25 C24 109.52(12) . . ?
C26 C25 C24 109.15(12) . . ?
C32 C25 H25 109.6 . . ?
C26 C25 H25 109.6 . . ?
C24 C25 H25 109.6 . . ?
C27 C26 C25 109.29(11) . . ?
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 109.57(12) . . ?
C26 C27 C28 109.92(12) . . ?
C29 C27 C28 109.38(11) . . ?
C26 C27 H27 109.3 . . ?
C29 C27 H27 109.3 . . ?
C28 C27 H27 109.3 . . ?
C27 C28 C23 109.96(11) . . ?
C27 C28 H28A 109.7 . . ?
C23 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C23 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C27 C29 C30 109.99(11) . . ?
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 107.50(11) . . ?
C33 C30 C29 111.11(11) . . ?
C32 C30 C29 109.02(11) . . ?
C33 C30 C31 111.64(11) . . ?
C32 C30 C31 108.71(11) . . ?
C29 C30 C31 108.80(11) . . ?
C23 C31 C30 110.74(11) . . ?
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 . . ?
C25 C32 C30 110.26(12) . . ?
C25 C32 H32A 109.6 . . ?
C30 C32 H32A 109.6 . . ?
C25 C32 H32B 109.6 . . ?
C30 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N3 C33 C30 113.84(11) . . ?
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 . . ?
O6 C34 N3 126.16(13) . . ?
O6 C34 C35 127.91(13) . . ?
N3 C34 C35 105.93(12) . . ?
C36 C35 C38 122.92(13) . . ?
C36 C35 C34 107.91(12) . . ?
C38 C35 C34 129.14(13) . . ?
C41 C36 C35 122.89(13) . . ?
C41 C36 C37 128.61(13) . . ?
C35 C36 C37 108.47(12) . . ?
O5 C37 N3 125.84(13) . . ?
O5 C37 C36 128.66(13) . . ?
N3 C37 C36 105.49(12) . . ?
C39 C38 C35 114.26(13) . . ?
C39 C38 H38 122.9 . . ?
C35 C38 H38 122.9 . . ?
C38 C39 C40 122.53(13) . . ?
C38 C39 C42 129.25(13) . . ?
C40 C39 C42 108.19(12) . . ?
C41 C40 C39 123.14(13) . . ?
C41 C40 C43 128.73(13) . . ?
C39 C40 C43 108.11(12) . . ?
C40 C41 C36 114.25(13) . . ?
C40 C41 H41 122.9 . . ?
C36 C41 H41 122.9 . . ?
O7 C42 N4 125.32(13) . . ?
O7 C42 C39 128.92(13) . . ?
N4 C42 C39 105.75(12) . . ?
O8 C43 N4 125.58(13) . . ?
O8 C43 C40 128.49(13) . . ?
N4 C43 C40 105.94(12) . . ?
N4 C44 C3 113.88(11) . . ?
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 125.13(13) . . ?
O9 C45 C54 115.71(12) . . ?
C46 C45 C54 119.16(13) . . ?
C45 C46 C47 121.94(13) . . ?
C45 C46 Br1 118.61(11) . . ?
C47 C46 Br1 119.45(11) . . ?
C48 C47 C46 119.87(13) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.20(13) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C54 119.90(13) . . ?
C48 C49 C50 121.16(13) . . ?
C54 C49 C50 118.94(13) . . ?
O10 C50 C51 124.63(13) . . ?
O10 C50 C49 116.25(12) . . ?
C51 C50 C49 119.12(13) . . ?
C50 C51 C52 121.89(13) . . ?
C50 C51 Br2 118.84(11) . . ?
C52 C51 Br2 119.24(11) . . ?
C53 C52 C51 119.94(13) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.15(13) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 119.96(13) . . ?
C53 C54 C45 121.11(13) . . ?
C49 C54 C45 118.92(13) . . ?
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 120.57(19) . . ?
O11 C56 C57 123.8(2) . . ?
C55 C56 C57 115.7(2) . . ?
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 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O12 C59 C60 121.40(16) . . ?
O12 C59 C58 121.67(16) . . ?
C60 C59 C58 116.92(14) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C15 N1 C12 111.73(11) . . ?
C15 N1 C11 124.23(11) . . ?
C12 N1 C11 123.67(11) . . ?
C21 N2 C20 111.76(11) . . ?
C21 N2 C22 124.85(11) . . ?
C20 N2 C22 123.10(11) . . ?
C34 N3 C37 112.02(12) . . ?
C34 N3 C33 125.10(12) . . ?
C37 N3 C33 122.87(12) . . ?
C42 N4 C43 111.77(12) . . ?
C42 N4 C44 124.20(12) . . ?
C43 N4 C44 123.93(12) . . ?
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
C1 C9 1.5346(18) . ?
C1 C6 1.5372(18) . ?
C1 C2 1.5377(18) . ?
C1 C11 1.5381(19) . ?
C2 C3 1.5405(18) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C44 1.5344(18) . ?
C3 C10 1.5367(18) . ?
C3 C4 1.5370(19) . ?
C4 C5 1.5358(19) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C7 1.531(2) . ?
C5 C6 1.538(2) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.530(2) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.5349(19) . ?
C8 C10 1.536(2) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.4586(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.2108(17) . ?
C12 N1 1.3940(18) . ?
C12 C13 1.4926(19) . ?
C13 C16 1.3882(19) . ?
C13 C14 1.3931(19) . ?
C14 C19 1.3850(19) . ?
C14 C15 1.4929(19) . ?
C15 O1 1.2101(17) . ?
C15 N1 1.3940(17) . ?
C16 C17 1.3873(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3886(19) . ?
C17 C20 1.4923(19) . ?
C18 C19 1.3907(19) . ?
C18 C21 1.4927(19) . ?
C19 H19 0.9500 . ?
C20 O3 1.2057(17) . ?
C20 N2 1.3991(18) . ?
C21 O2 1.2120(17) . ?
C21 N2 1.3900(18) . ?
C22 N2 1.4622(17) . ?
C22 C23 1.5367(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.5366(18) . ?
C23 C31 1.5381(19) . ?
C23 C24 1.5383(18) . ?
C24 C25 1.5374(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C32 1.533(2) . ?
C25 C26 1.535(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.531(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.5319(19) . ?
C27 C28 1.5350(19) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5373(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C33 1.5333(19) . ?
C30 C32 1.5360(18) . ?
C30 C31 1.5415(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N3 1.4597(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O6 1.2098(18) . ?
C34 N3 1.3960(18) . ?
C34 C35 1.4953(19) . ?
C35 C36 1.389(2) . ?
C35 C38 1.391(2) . ?
C36 C41 1.386(2) . ?
C36 C37 1.4924(19) . ?
C37 O5 1.2032(18) . ?
C37 N3 1.4042(18) . ?
C38 C39 1.390(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(2) . ?
C39 C42 1.494(2) . ?
C40 C41 1.386(2) . ?
C40 C43 1.4885(19) . ?
C41 H41 0.9500 . ?
C42 O7 1.2082(18) . ?
C42 N4 1.3999(18) . ?
C43 O8 1.2067(18) . ?
C43 N4 1.4042(18) . ?
C44 N4 1.4602(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O9 1.3544(17) . ?
C45 C46 1.374(2) . ?
C45 C54 1.426(2) . ?
C46 C47 1.408(2) . ?
C46 Br1 1.9015(14) . ?
C47 C48 1.367(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.4183(19) . ?
C48 H48 0.9500 . ?
C49 C54 1.419(2) . ?
C49 C50 1.425(2) . ?
C50 O10 1.3534(17) . ?
C50 C51 1.375(2) . ?
C51 C52 1.410(2) . ?
C51 Br2 1.8956(14) . ?
C52 C53 1.365(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.4187(19) . ?
C53 H53 0.9500 . ?
C55 C56 1.496(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O11 1.207(3) . ?
C56 C57 1.502(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.503(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O12 1.215(2) . ?
C59 C60 1.496(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
C9 C1 C2 C3 -59.06(14) . . . . ?
C6 C1 C2 C3 59.00(14) . . . . ?
C11 C1 C2 C3 -177.51(11) . . . . ?
C1 C2 C3 C44 178.60(11) . . . . ?
C1 C2 C3 C10 59.47(14) . . . . ?
C1 C2 C3 C4 -59.01(14) . . . . ?
C44 C3 C4 C5 -178.33(11) . . . . ?
C10 C3 C4 C5 -58.98(14) . . . . ?
C2 C3 C4 C5 59.20(14) . . . . ?
C3 C4 C5 C7 60.23(15) . . . . ?
C3 C4 C5 C6 -60.27(15) . . . . ?
C9 C1 C6 C5 58.81(14) . . . . ?
C2 C1 C6 C5 -59.48(14) . . . . ?
C11 C1 C6 C5 177.66(11) . . . . ?
C7 C5 C6 C1 -59.51(15) . . . . ?
C4 C5 C6 C1 60.55(14) . . . . ?
C4 C5 C7 C8 -60.64(15) . . . . ?
C6 C5 C7 C8 59.25(15) . . . . ?
C5 C7 C8 C9 -59.45(15) . . . . ?
C5 C7 C8 C10 60.46(15) . . . . ?
C6 C1 C9 C8 -59.51(14) . . . . ?
C2 C1 C9 C8 58.61(14) . . . . ?
C11 C1 C9 C8 179.03(11) . . . . ?
C7 C8 C9 C1 60.42(15) . . . . ?
C10 C8 C9 C1 -59.46(15) . . . . ?
C7 C8 C10 C3 -60.02(15) . . . . ?
C9 C8 C10 C3 60.00(15) . . . . ?
C44 C3 C10 C8 179.76(11) . . . . ?
C4 C3 C10 C8 58.93(14) . . . . ?
C2 C3 C10 C8 -59.53(14) . . . . ?
C9 C1 C11 N1 -177.59(11) . . . . ?
C6 C1 C11 N1 63.11(15) . . . . ?
C2 C1 C11 N1 -58.44(15) . . . . ?
O4 C12 C13 C16 -9.8(2) . . . . ?
N1 C12 C13 C16 170.86(13) . . . . ?
O4 C12 C13 C14 172.22(14) . . . . ?
N1 C12 C13 C14 -7.16(14) . . . . ?
C16 C13 C14 C19 0.5(2) . . . . ?
C12 C13 C14 C19 178.68(12) . . . . ?
C16 C13 C14 C15 -176.10(12) . . . . ?
C12 C13 C14 C15 2.10(14) . . . . ?
C19 C14 C15 O1 6.7(2) . . . . ?
C13 C14 C15 O1 -177.03(14) . . . . ?
C19 C14 C15 N1 -172.60(13) . . . . ?
C13 C14 C15 N1 3.70(14) . . . . ?
C14 C13 C16 C17 -0.26(19) . . . . ?
C12 C13 C16 C17 -178.02(13) . . . . ?
C13 C16 C17 C18 0.74(19) . . . . ?
C13 C16 C17 C20 179.47(13) . . . . ?
C16 C17 C18 C19 -1.5(2) . . . . ?
C20 C17 C18 C19 179.55(12) . . . . ?
C16 C17 C18 C21 175.73(12) . . . . ?
C20 C17 C18 C21 -3.24(15) . . . . ?
C13 C14 C19 C18 -1.1(2) . . . . ?
C15 C14 C19 C18 174.75(13) . . . . ?
C17 C18 C19 C14 1.6(2) . . . . ?
C21 C18 C19 C14 -175.01(13) . . . . ?
C16 C17 C20 O3 7.4(2) . . . . ?
C18 C17 C20 O3 -173.78(14) . . . . ?
C16 C17 C20 N2 -173.73(13) . . . . ?
C18 C17 C20 N2 5.14(14) . . . . ?
C17 C18 C21 O2 -178.92(14) . . . . ?
C19 C18 C21 O2 -1.9(2) . . . . ?
C17 C18 C21 N2 0.16(15) . . . . ?
C19 C18 C21 N2 177.13(13) . . . . ?
N2 C22 C23 C28 -65.43(15) . . . . ?
N2 C22 C23 C31 55.76(15) . . . . ?
N2 C22 C23 C24 175.53(11) . . . . ?
C28 C23 C24 C25 59.78(15) . . . . ?
C22 C23 C24 C25 -179.81(12) . . . . ?
C31 C23 C24 C25 -58.69(15) . . . . ?
C23 C24 C25 C32 59.30(16) . . . . ?
C23 C24 C25 C26 -60.45(15) . . . . ?
C32 C25 C26 C27 -59.99(15) . . . . ?
C24 C25 C26 C27 59.83(15) . . . . ?
C25 C26 C27 C29 60.32(15) . . . . ?
C25 C26 C27 C28 -59.91(15) . . . . ?
C26 C27 C28 C23 59.97(15) . . . . ?
C29 C27 C28 C23 -60.37(15) . . . . ?
C22 C23 C28 C27 -178.08(11) . . . . ?
C31 C23 C28 C27 59.37(14) . . . . ?
C24 C23 C28 C27 -59.20(14) . . . . ?
C26 C27 C29 C30 -60.17(14) . . . . ?
C28 C27 C29 C30 60.39(15) . . . . ?
C27 C29 C30 C33 177.33(11) . . . . ?
C27 C29 C30 C32 59.03(14) . . . . ?
C27 C29 C30 C31 -59.37(14) . . . . ?
C28 C23 C31 C30 -59.17(14) . . . . ?
C22 C23 C31 C30 178.51(11) . . . . ?
C24 C23 C31 C30 59.14(14) . . . . ?
C33 C30 C31 C23 -177.88(11) . . . . ?
C32 C30 C31 C23 -59.46(14) . . . . ?
C29 C30 C31 C23 59.15(14) . . . . ?
C26 C25 C32 C30 59.78(15) . . . . ?
C24 C25 C32 C30 -59.81(15) . . . . ?
C33 C30 C32 C25 -179.51(11) . . . . ?
C29 C30 C32 C25 -58.98(14) . . . . ?
C31 C30 C32 C25 59.49(15) . . . . ?
C32 C30 C33 N3 -175.11(11) . . . . ?
C29 C30 C33 N3 65.68(15) . . . . ?
C31 C30 C33 N3 -55.96(15) . . . . ?
O6 C34 C35 C36 -177.29(14) . . . . ?
N3 C34 C35 C36 2.12(15) . . . . ?
O6 C34 C35 C38 4.8(2) . . . . ?
N3 C34 C35 C38 -175.82(13) . . . . ?
C38 C35 C36 C41 0.3(2) . . . . ?
C34 C35 C36 C41 -177.83(12) . . . . ?
C38 C35 C36 C37 178.57(12) . . . . ?
C34 C35 C36 C37 0.47(15) . . . . ?
C41 C36 C37 O5 -5.6(2) . . . . ?
C35 C36 C37 O5 176.22(14) . . . . ?
C41 C36 C37 N3 175.31(13) . . . . ?
C35 C36 C37 N3 -2.86(15) . . . . ?
C36 C35 C38 C39 -0.1(2) . . . . ?
C34 C35 C38 C39 177.60(13) . . . . ?
C35 C38 C39 C40 -0.4(2) . . . . ?
C35 C38 C39 C42 -178.32(13) . . . . ?
C38 C39 C40 C41 0.7(2) . . . . ?
C42 C39 C40 C41 178.99(12) . . . . ?
C38 C39 C40 C43 -177.77(12) . . . . ?
C42 C39 C40 C43 0.54(15) . . . . ?
C39 C40 C41 C36 -0.4(2) . . . . ?
C43 C40 C41 C36 177.67(13) . . . . ?
C35 C36 C41 C40 0.0(2) . . . . ?
C37 C36 C41 C40 -177.95(13) . . . . ?
C38 C39 C42 O7 -5.9(2) . . . . ?
C40 C39 C42 O7 175.90(14) . . . . ?
C38 C39 C42 N4 174.81(14) . . . . ?
C40 C39 C42 N4 -3.34(15) . . . . ?
C41 C40 C43 O8 4.2(2) . . . . ?
C39 C40 C43 O8 -177.51(14) . . . . ?
C41 C40 C43 N4 -175.88(13) . . . . ?
C39 C40 C43 N4 2.46(15) . . . . ?
C10 C3 C44 N4 177.80(11) . . . . ?
C4 C3 C44 N4 -62.57(15) . . . . ?
C2 C3 C44 N4 58.69(15) . . . . ?
O9 C45 C46 C47 -179.09(13) . . . . ?
C54 C45 C46 C47 0.6(2) . . . . ?
O9 C45 C46 Br1 0.23(19) . . . . ?
C54 C45 C46 Br1 179.88(10) . . . . ?
C45 C46 C47 C48 -0.1(2) . . . . ?
Br1 C46 C47 C48 -179.39(11) . . . . ?
C46 C47 C48 C49 -0.5(2) . . . . ?
C47 C48 C49 C54 0.6(2) . . . . ?
C47 C48 C49 C50 -179.22(13) . . . . ?
C48 C49 C50 O10 -1.1(2) . . . . ?
C54 C49 C50 O10 179.06(12) . . . . ?
C48 C49 C50 C51 179.62(13) . . . . ?
C54 C49 C50 C51 -0.2(2) . . . . ?
O10 C50 C51 C52 -179.55(13) . . . . ?
C49 C50 C51 C52 -0.3(2) . . . . ?
O10 C50 C51 Br2 -1.3(2) . . . . ?
C49 C50 C51 Br2 177.93(10) . . . . ?
C50 C51 C52 C53 0.5(2) . . . . ?
Br2 C51 C52 C53 -177.72(11) . . . . ?
C51 C52 C53 C54 -0.2(2) . . . . ?
C52 C53 C54 C49 -0.4(2) . . . . ?
C52 C53 C54 C45 -179.51(13) . . . . ?
C48 C49 C54 C53 -179.27(12) . . . . ?
C50 C49 C54 C53 0.6(2) . . . . ?
C48 C49 C54 C45 -0.1(2) . . . . ?
C50 C49 C54 C45 179.71(12) . . . . ?
O9 C45 C54 C53 -1.6(2) . . . . ?
C46 C45 C54 C53 178.69(13) . . . . ?
O9 C45 C54 C49 179.23(12) . . . . ?
C46 C45 C54 C49 -0.4(2) . . . . ?
O1 C15 N1 C12 172.10(13) . . . . ?
C14 C15 N1 C12 -8.60(14) . . . . ?
O1 C15 N1 C11 -1.2(2) . . . . ?
C14 C15 N1 C11 178.13(11) . . . . ?
O4 C12 N1 C15 -169.52(13) . . . . ?
C13 C12 N1 C15 9.90(14) . . . . ?
O4 C12 N1 C11 3.8(2) . . . . ?
C13 C12 N1 C11 -176.79(11) . . . . ?
C1 C11 N1 C15 -92.69(15) . . . . ?
C1 C11 N1 C12 94.83(15) . . . . ?
O2 C21 N2 C20 -177.63(13) . . . . ?
C18 C21 N2 C20 3.27(15) . . . . ?
O2 C21 N2 C22 -3.8(2) . . . . ?
C18 C21 N2 C22 177.10(11) . . . . ?
O3 C20 N2 C21 173.77(13) . . . . ?
C17 C20 N2 C21 -5.19(14) . . . . ?
O3 C20 N2 C22 -0.2(2) . . . . ?
C17 C20 N2 C22 -179.14(11) . . . . ?
C23 C22 N2 C21 92.75(15) . . . . ?
C23 C22 N2 C20 -94.09(15) . . . . ?
O6 C34 N3 C37 175.32(14) . . . . ?
C35 C34 N3 C37 -4.10(15) . . . . ?
O6 C34 N3 C33 -3.1(2) . . . . ?
C35 C34 N3 C33 177.51(12) . . . . ?
O5 C37 N3 C34 -174.75(13) . . . . ?
C36 C37 N3 C34 4.36(15) . . . . ?
O5 C37 N3 C33 3.7(2) . . . . ?
C36 C37 N3 C33 -177.21(12) . . . . ?
C30 C33 N3 C34 -91.28(16) . . . . ?
C30 C33 N3 C37 90.50(15) . . . . ?
O7 C42 N4 C43 -174.21(13) . . . . ?
C39 C42 N4 C43 5.07(15) . . . . ?
O7 C42 N4 C44 2.3(2) . . . . ?
C39 C42 N4 C44 -178.39(12) . . . . ?
O8 C43 N4 C42 175.20(13) . . . . ?
C40 C43 N4 C42 -4.77(15) . . . . ?
O8 C43 N4 C44 -1.3(2) . . . . ?
C40 C43 N4 C44 178.68(11) . . . . ?
C3 C44 N4 C42 92.09(15) . . . . ?
C3 C44 N4 C43 -91.79(15) . . . . ?
