#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:31:49 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250666.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_7250666
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            'C59 H51 Br2 Cl15 N4 O10'
_chemical_formula_weight         1667.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 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                90
_cell_angle_beta                 98.877(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6670(8)
_cell_length_b                   22.9197(19)
_cell_length_c                   15.4712(13)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     3386.8(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 0.982
_diffrn_measured_fraction_theta_max 0.959
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44054
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.900
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    7.457
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.5363
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            yellowish-brown
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00072(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0573
_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)+(0.0598P)²+12.2921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6548
_reflns_number_total             7202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00462d2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7250664--7250669.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7250666
_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   0.523
_shelx_estimated_absorpt_t_max   0.707
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
C34 C 0.2225(17) 0.5096(6) 0.1068(9) 0.024(4) Uani 0.380(19) 1 d . . P A -4
H34 H 0.144885 0.535209 0.120410 0.029 Uiso 0.380(19) 1 calc R U P A -4
Cl6 Cl 0.1899(17) 0.4642(9) 0.0159(12) 0.081(5) Uani 0.380(19) 1 d . . P A -4
Cl7 Cl 0.3981(10) 0.5429(6) 0.1073(5) 0.091(4) Uani 0.380(19) 1 d . . P A -4
Cl8 Cl 0.2909(12) 0.4614(6) 0.1817(8) 0.097(3) Uani 0.380(19) 1 d . . P A -4
C33 C 0.219(3) 0.5080(10) 0.1081(14) 0.109(9) Uani 0.620(19) 1 d . . P A -3
H33 H 0.127109 0.525614 0.115524 0.131 Uiso 0.620(19) 1 calc R U P A -3
Cl3 Cl 0.1824(7) 0.4749(4) 0.0046(6) 0.0530(11) Uani 0.620(19) 1 d . . P A -3
Cl4 Cl 0.3233(18) 0.5691(4) 0.0991(6) 0.140(4) Uani 0.620(19) 1 d . . P A -3
Cl5 Cl 0.2624(7) 0.4664(2) 0.2039(5) 0.0672(13) Uani 0.620(19) 1 d . . P A -3
C36 C 0.191(2) 0.6430(8) -0.1223(9) 0.070(5) Uani 0.483(4) 1 d D U P B -2
H36 H 0.200368 0.680418 -0.154116 0.084 Uiso 0.483(4) 1 calc R U P B -2
Cl12 Cl 0.0397(4) 0.61423(18) -0.1534(3) 0.0604(10) Uani 0.483(4) 1 d . . P B -2
Cl13 Cl 0.3307(4) 0.59505(13) -0.1357(2) 0.0394(7) Uani 0.483(4) 1 d . . P B -2
Cl14 Cl 0.2001(4) 0.65641(19) -0.0056(2) 0.0884(14) Uani 0.483(4) 1 d D . P B -2
C35 C 0.202(2) 0.6537(13) -0.1537(12) 0.117(9) Uani 0.517(4) 1 d . . P B -1
H35 H 0.207217 0.671837 -0.211876 0.140 Uiso 0.517(4) 1 calc R U P B -1
Cl9 Cl 0.2336(4) 0.70676(18) -0.0717(2) 0.0859(12) Uani 0.517(4) 1 d . . P B -1
Cl10 Cl 0.3314(10) 0.6015(6) -0.1309(6) 0.197(5) Uani 0.517(4) 1 d . . P B -1
Cl11 Cl 0.0194(9) 0.6216(6) -0.1541(6) 0.216(6) Uani 0.517(4) 1 d . . P B -1
C1 C 0.7174(5) 0.750000 0.5612(3) 0.0196(8) Uani 1 2 d S T P . .
H1 H 0.761130 0.749999 0.506656 0.024 Uiso 1 2 calc R U P . .
C2 C 0.6269(3) 0.69526(13) 0.5633(2) 0.0201(6) Uani 1 1 d . . . . .
H2A H 0.685666 0.660017 0.561703 0.024 Uiso 1 1 calc R U . . .
H2B H 0.553180 0.694638 0.511262 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5585(3) 0.69466(13) 0.6473(2) 0.0187(6) Uani 1 1 d . . . . .
C4 C 0.6754(3) 0.69527(15) 0.7268(2) 0.0235(7) Uani 1 1 d . . . . .
H4A H 0.633638 0.694635 0.781348 0.028 Uiso 1 1 calc R U . . .
H4B H 0.734430 0.660050 0.725922 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7657(5) 0.750000 0.7250(3) 0.0216(9) Uani 1 2 d S T P . .
H5 H 0.841060 0.749999 0.777115 0.026 Uiso 1 2 calc R U P . .
C6 C 0.8323(5) 0.750000 0.6414(3) 0.0221(9) Uani 1 2 d S T P . .
H6A H 0.892052 0.715010 0.640280 0.027 Uiso 0.5 1 calc R U P . .
H6B H 0.892052 0.784990 0.640280 0.027 Uiso 0.5 1 calc R U P . .
C7 C 0.4695(5) 0.750000 0.6491(3) 0.0192(8) Uani 1 2 d S T P . .
H7A H 0.394058 0.750000 0.597970 0.023 Uiso 1 2 calc R U P . .
H7B H 0.425230 0.749999 0.702693 0.023 Uiso 1 2 calc R U P . .
C8 C 0.4717(3) 0.63944(14) 0.6527(2) 0.0242(7) Uani 1 1 d . . . . .
H8A H 0.532913 0.605066 0.650078 0.029 Uiso 1 1 calc R U . . .
H8B H 0.438358 0.638715 0.710060 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3523(3) 0.60498(14) 0.5057(2) 0.0246(7) Uani 1 1 d . . . . .
C10 C 0.2110(3) 0.61228(13) 0.4532(2) 0.0221(6) Uani 1 1 d . . . . .
C11 C 0.1634(4) 0.59460(14) 0.3684(2) 0.0243(7) Uani 1 1 d . . . . .
H11 H 0.219169 0.572602 0.334716 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0273(4) 0.61173(14) 0.3366(2) 0.0230(7) Uani 1 1 d . . . . .
C13 C -0.0556(4) 0.60322(14) 0.2481(2) 0.0262(7) Uani 1 1 d . . . . .
C14 C -0.1921(4) 0.65526(15) 0.3318(2) 0.0233(7) Uani 1 1 d . . . . .
C15 C -0.0541(3) 0.64334(13) 0.3871(2) 0.0213(6) Uani 1 1 d . . . . .
C16 C -0.0068(3) 0.66000(14) 0.4730(2) 0.0218(6) Uani 1 1 d . . . . .
H16 H -0.063330 0.680834 0.507572 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1298(3) 0.64362(13) 0.5039(2) 0.0206(6) Uani 1 1 d . . . . .
C18 C 0.2170(3) 0.65585(14) 0.5902(2) 0.0215(6) Uani 1 1 d . . . . .
C19 C -0.2884(4) 0.63927(16) 0.1723(2) 0.0270(7) Uani 1 1 d . . . . .
H19A H -0.381268 0.640778 0.191651 0.032 Uiso 1 1 calc R U . . .
H19B H -0.286854 0.604592 0.134314 0.032 Uiso 1 1 calc R U . . .
C20 C -0.2819(5) 0.750000 0.1732(3) 0.0221(9) Uani 1 2 d S T P . .
H20A H -0.373347 0.750000 0.194524 0.027 Uiso 1 2 calc R U P . .
H20B H -0.207215 0.750000 0.224766 0.027 Uiso 1 2 calc R U P . .
C21 C -0.2694(4) 0.69440(15) 0.1185(2) 0.0253(7) Uani 1 1 d . . . . .
C22 C -0.1262(4) 0.69530(16) 0.0866(2) 0.0292(7) Uani 1 1 d . . . . .
H22A H -0.050326 0.694900 0.137475 0.035 Uiso 1 1 calc R U . . .
H22B H -0.116297 0.660061 0.050998 0.035 Uiso 1 1 calc R U . . .
C23 C -0.1133(6) 0.750000 0.0316(3) 0.0340(12) Uani 1 2 d S T P . .
H23 H -0.020116 0.750000 0.011120 0.041 Uiso 1 2 calc R U P . .
C24 C -0.2286(7) 0.750000 -0.0475(3) 0.0419(14) Uani 1 2 d S T P . .
H24A H -0.219644 0.715011 -0.083713 0.050 Uiso 0.5 1 calc R U P . .
H24B H -0.219643 0.784989 -0.083713 0.050 Uiso 0.5 1 calc R U P . .
C25 C -0.3718(6) 0.750000 -0.0170(3) 0.0395(13) Uani 1 2 d S T P . .
H25 H -0.447350 0.750000 -0.069017 0.047 Uiso 1 2 calc R U P . .
C26 C -0.3850(4) 0.80481(19) 0.0383(2) 0.0353(9) Uani 1 1 d . . . . .
H26A H -0.477913 0.805294 0.057710 0.042 Uiso 1 1 calc R U . . .
H26B H -0.377345 0.840076 0.002384 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8131(3) 0.52442(13) 0.4745(2) 0.0230(7) Uani 1 1 d . . . . .
C28 C 0.7813(4) 0.50499(14) 0.3893(2) 0.0251(7) Uani 1 1 d . . . . .
C29 C 0.8796(4) 0.47514(15) 0.3481(2) 0.0273(7) Uani 1 1 d . . . . .
H29 H 0.854382 0.461895 0.289638 0.033 Uiso 1 1 calc R U . . .
C30 C 1.0112(4) 0.46499(14) 0.3915(2) 0.0238(7) Uani 1 1 d . . . . .
H30 H 1.077232 0.444574 0.363346 0.029 Uiso 1 1 calc R U . . .
C31 C 1.0493(3) 0.48501(13) 0.4788(2) 0.0219(6) Uani 1 1 d . . . . .
C32 C 0.3835(6) 0.750000 0.2946(4) 0.0370(12) Uani 1 2 d S T P . .
H32 H 0.486165 0.750000 0.317151 0.044 Uiso 1 2 calc R U P . .
Br1 Br 0.60172(4) 0.51906(2) 0.32533(2) 0.02977(14) Uani 1 1 d . . . . .
Cl1 Cl 0.34199(14) 0.68685(6) 0.23093(8) 0.0563(3) Uani 1 1 d . . . . .
Cl2 Cl 0.29084(16) 0.750000 0.38437(9) 0.0396(3) Uani 1 2 d S T P . .
N1 N 0.3510(3) 0.63422(12) 0.58370(19) 0.0230(6) Uani 1 1 d . . . . .
N2 N -0.1808(3) 0.63266(12) 0.24885(18) 0.0246(6) Uani 1 1 d . . . . .
O1 O 0.4502(3) 0.57836(11) 0.48381(19) 0.0329(6) Uani 1 1 d . . . . .
O2 O -0.0233(3) 0.57631(12) 0.18692(17) 0.0344(6) Uani 1 1 d . . . . .
O3 O -0.2933(2) 0.67952(11) 0.35190(15) 0.0262(5) Uani 1 1 d . . . . .
O4 O 0.1835(2) 0.67921(11) 0.65392(16) 0.0266(5) Uani 1 1 d . . . . .
O5 O 0.7259(3) 0.55300(11) 0.51998(18) 0.0305(6) Uani 1 1 d . . . . .
H5A H 0.656(5) 0.555(2) 0.494(2) 0.046 Uiso 1 1 calc R U . . .
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'
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'
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'
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
Cl8 C34 Cl6 99.7(13) . . ?
Cl8 C34 Cl7 90.3(9) . . ?
Cl6 C34 Cl7 107.5(11) . . ?
Cl4 C33 Cl3 108.2(13) . . ?
Cl4 C33 Cl5 116.0(15) . . ?
Cl3 C33 Cl5 121.4(13) . . ?
Cl12 C36 Cl13 112.6(10) . . ?
Cl12 C36 Cl14 105.4(10) . . ?
Cl13 C36 Cl14 107.5(9) . . ?
Cl10 C35 Cl9 107.0(11) . . ?
Cl10 C35 Cl11 112.0(16) . . ?
Cl9 C35 Cl11 109.2(11) . . ?
C6 C1 C2 109.1(2) . . ?
C6 C1 C2 109.1(2) . 4_575 ?
C2 C1 C2 109.9(4) . 4_575 ?
C1 C2 C3 110.2(3) . . ?
C8 C3 C7 111.7(3) . . ?
C8 C3 C4 107.8(3) . . ?
C7 C3 C4 108.8(3) . . ?
C8 C3 C2 111.3(3) . . ?
C7 C3 C2 108.8(3) . . ?
C4 C3 C2 108.4(3) . . ?
C5 C4 C3 110.1(3) . . ?
C6 C5 C4 109.3(2) . 4_575 ?
C6 C5 C4 109.3(2) . . ?
C4 C5 C4 110.0(4) 4_575 . ?
C5 C6 C1 109.7(4) . . ?
C3 C7 C3 111.5(4) 4_575 . ?
N1 C8 C3 114.3(3) . . ?
O1 C9 N1 126.7(3) . . ?
O1 C9 C10 126.3(3) . . ?
N1 C9 C10 106.9(3) . . ?
C11 C10 C17 123.5(3) . . ?
C11 C10 C9 128.9(3) . . ?
C17 C10 C9 107.5(3) . . ?
C10 C11 C12 114.3(3) . . ?
C11 C12 C15 122.3(3) . . ?
C11 C12 C13 129.4(3) . . ?
C15 C12 C13 108.3(3) . . ?
O2 C13 N2 125.8(3) . . ?
O2 C13 C12 128.2(3) . . ?
N2 C13 C12 106.0(3) . . ?
O3 C14 N2 125.9(3) . . ?
O3 C14 C15 128.6(3) . . ?
N2 C14 C15 105.5(3) . . ?
C16 C15 C12 123.2(3) . . ?
C16 C15 C14 129.0(3) . . ?
C12 C15 C14 107.8(3) . . ?
C17 C16 C15 114.3(3) . . ?
C16 C17 C10 122.4(3) . . ?
C16 C17 C18 129.4(3) . . ?
C10 C17 C18 108.2(3) . . ?
O4 C18 N1 125.5(3) . . ?
O4 C18 C17 128.8(3) . . ?
N1 C18 C17 105.7(3) . . ?
N2 C19 C21 113.2(3) . . ?
C21 C20 C21 111.2(4) 4_575 . ?
C26 C21 C19 108.3(3) 4_575 . ?
C26 C21 C22 108.5(3) 4_575 . ?
C19 C21 C22 111.9(3) . . ?
C26 C21 C20 108.9(3) 4_575 . ?
C19 C21 C20 110.8(3) . . ?
C22 C21 C20 108.4(3) . . ?
C23 C22 C21 110.1(3) . . ?
C24 C23 C22 109.5(3) . 4_575 ?
C24 C23 C22 109.5(3) . . ?
C22 C23 C22 110.0(4) 4_575 . ?
C23 C24 C25 109.7(4) . . ?
C24 C25 C26 109.2(3) . . ?
C24 C25 C26 109.2(3) . 4_575 ?
C26 C25 C26 109.7(5) . 4_575 ?
C25 C26 C21 110.3(3) . 4_575 ?
O5 C27 C28 126.2(3) . . ?
O5 C27 C31 114.7(3) . 3_766 ?
C28 C27 C31 119.1(3) . 3_766 ?
C27 C28 C29 121.7(3) . . ?
C27 C28 Br1 119.8(3) . . ?
C29 C28 Br1 118.5(3) . . ?
C30 C29 C28 120.4(3) . . ?
C29 C30 C31 119.9(3) . . ?
C31 C31 C30 120.2(4) 3_766 . ?
C31 C31 C27 118.7(4) 3_766 3_766 ?
C30 C31 C27 121.1(3) . 3_766 ?
Cl1 C32 Cl1 110.5(3) . 4_575 ?
Cl1 C32 Cl2 109.9(2) . . ?
Cl1 C32 Cl2 109.9(2) 4_575 . ?
C9 N1 C18 111.5(3) . . ?
C9 N1 C8 124.4(3) . . ?
C18 N1 C8 124.1(3) . . ?
C13 N2 C14 112.2(3) . . ?
C13 N2 C19 123.9(3) . . ?
C14 N2 C19 123.9(3) . . ?
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
C34 Cl8 1.663(14) . ?
C34 Cl6 1.74(2) . ?
C34 Cl7 1.859(16) . ?
C33 Cl4 1.74(2) . ?
C33 Cl3 1.76(2) . ?
C33 Cl5 1.76(2) . ?
C36 Cl12 1.61(2) . ?
C36 Cl13 1.775(18) . ?
C36 Cl14 1.820(14) . ?
C35 Cl10 1.73(3) . ?
C35 Cl9 1.75(3) . ?
C35 Cl11 1.91(2) . ?
C1 C6 1.533(6) . ?
C1 C2 1.533(4) . ?
C1 C2 1.533(4) 4_575 ?
C2 C3 1.546(4) . ?
C3 C8 1.528(4) . ?
C3 C7 1.535(4) . ?
C3 C4 1.537(4) . ?
C4 C5 1.531(4) . ?
C5 C6 1.531(6) . ?
C8 N1 1.459(4) . ?
C9 O1 1.217(4) . ?
C9 N1 1.382(4) . ?
C9 C10 1.487(5) . ?
C10 C11 1.382(5) . ?
C10 C17 1.392(4) . ?
C11 C12 1.389(5) . ?
C12 C15 1.395(4) . ?
C12 C13 1.488(5) . ?
C13 O2 1.210(4) . ?
C13 N2 1.387(5) . ?
C14 O3 1.206(4) . ?
C14 N2 1.404(4) . ?
C14 C15 1.495(5) . ?
C15 C16 1.391(5) . ?
C16 C17 1.385(5) . ?
C17 C18 1.491(4) . ?
C18 O4 1.210(4) . ?
C18 N1 1.405(4) . ?
C19 N2 1.459(4) . ?
C19 C21 1.539(5) . ?
C20 C21 1.544(4) 4_575 ?
C20 C21 1.545(4) . ?
C21 C26 1.537(5) 4_575 ?
C21 C22 1.540(5) . ?
C22 C23 1.531(5) . ?
C23 C24 1.522(8) . ?
C24 C25 1.529(9) . ?
C25 C26 1.536(5) . ?
C25 C26 1.536(5) 4_575 ?
C27 O5 1.348(4) . ?
C27 C28 1.380(5) . ?
C27 C31 1.429(5) 3_766 ?
C28 C29 1.401(5) . ?
C28 Br1 1.889(3) . ?
C29 C30 1.363(5) . ?
C30 C31 1.421(5) . ?
C31 C31 1.415(6) 3_766 ?
C32 Cl1 1.762(4) . ?
C32 Cl1 1.762(4) 4_575 ?
C32 Cl2 1.764(6) . ?
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
C6 C1 C2 C3 60.1(4) . . . . ?
C2 C1 C2 C3 -59.5(4) 4_575 . . . ?
C1 C2 C3 C8 -178.0(3) . . . . ?
C1 C2 C3 C7 58.5(3) . . . . ?
C1 C2 C3 C4 -59.6(3) . . . . ?
C8 C3 C4 C5 -179.8(3) . . . . ?
C7 C3 C4 C5 -58.4(3) . . . . ?
C2 C3 C4 C5 59.7(3) . . . . ?
C3 C4 C5 C6 -60.5(4) . . . . ?
C3 C4 C5 C4 59.6(4) . . . 4_575 ?
C4 C5 C6 C1 -60.3(2) 4_575 . . . ?
C4 C5 C6 C1 60.3(2) . . . . ?
C2 C1 C6 C5 -60.0(2) . . . . ?
C2 C1 C6 C5 60.0(2) 4_575 . . . ?
C8 C3 C7 C3 177.8(2) . . . 4_575 ?
C4 C3 C7 C3 58.8(4) . . . 4_575 ?
C2 C3 C7 C3 -59.0(4) . . . 4_575 ?
C7 C3 C8 N1 57.3(4) . . . . ?
C4 C3 C8 N1 176.8(3) . . . . ?
C2 C3 C8 N1 -64.5(3) . . . . ?
O1 C9 C10 C11 -4.8(6) . . . . ?
N1 C9 C10 C11 175.1(3) . . . . ?
O1 C9 C10 C17 177.7(3) . . . . ?
N1 C9 C10 C17 -2.4(4) . . . . ?
C17 C10 C11 C12 1.2(5) . . . . ?
C9 C10 C11 C12 -175.9(3) . . . . ?
C10 C11 C12 C15 -0.9(5) . . . . ?
C10 C11 C12 C13 176.8(3) . . . . ?
C11 C12 C13 O2 4.9(6) . . . . ?
C15 C12 C13 O2 -177.2(4) . . . . ?
C11 C12 C13 N2 -175.3(3) . . . . ?
C15 C12 C13 N2 2.7(4) . . . . ?
C11 C12 C15 C16 -0.4(5) . . . . ?
C13 C12 C15 C16 -178.5(3) . . . . ?
C11 C12 C15 C14 178.7(3) . . . . ?
C13 C12 C15 C14 0.5(4) . . . . ?
O3 C14 C15 C16 -3.8(6) . . . . ?
N2 C14 C15 C16 175.5(3) . . . . ?
O3 C14 C15 C12 177.2(3) . . . . ?
N2 C14 C15 C12 -3.5(3) . . . . ?
C12 C15 C16 C17 1.3(5) . . . . ?
C14 C15 C16 C17 -177.5(3) . . . . ?
C15 C16 C17 C10 -1.0(5) . . . . ?
C15 C16 C17 C18 177.1(3) . . . . ?
C11 C10 C17 C16 -0.2(5) . . . . ?
C9 C10 C17 C16 177.4(3) . . . . ?
C11 C10 C17 C18 -178.7(3) . . . . ?
C9 C10 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 O4 5.9(6) . . . . ?
C10 C17 C18 O4 -175.8(3) . . . . ?
C16 C17 C18 N1 -174.3(3) . . . . ?
C10 C17 C18 N1 4.1(3) . . . . ?
N2 C19 C21 C26 177.8(3) . . . 4_575 ?
N2 C19 C21 C22 58.3(4) . . . . ?
N2 C19 C21 C20 -62.8(4) . . . . ?
C21 C20 C21 C26 -58.6(5) 4_575 . . 4_575 ?
C21 C20 C21 C19 -177.5(2) 4_575 . . . ?
C21 C20 C21 C22 59.3(4) 4_575 . . . ?
C26 C21 C22 C23 59.2(4) 4_575 . . . ?
C19 C21 C22 C23 178.6(3) . . . . ?
C20 C21 C22 C23 -58.9(4) . . . . ?
C21 C22 C23 C24 -60.2(4) . . . . ?
C21 C22 C23 C22 60.2(5) . . . 4_575 ?
C22 C23 C24 C25 -60.3(3) 4_575 . . . ?
C22 C23 C24 C25 60.3(3) . . . . ?
C23 C24 C25 C26 60.0(3) . . . . ?
C23 C24 C25 C26 -60.0(3) . . . 4_575 ?
C24 C25 C26 C21 -59.9(4) . . . 4_575 ?
C26 C25 C26 C21 59.8(6) 4_575 . . 4_575 ?
O5 C27 C28 C29 -179.4(3) . . . . ?
C31 C27 C28 C29 1.4(5) 3_766 . . . ?
O5 C27 C28 Br1 1.0(5) . . . . ?
C31 C27 C28 Br1 -178.1(2) 3_766 . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
Br1 C28 C29 C30 178.8(3) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C31 0.5(6) . . . 3_766 ?
C29 C30 C31 C27 -179.3(3) . . . 3_766 ?
O1 C9 N1 C18 -174.9(3) . . . . ?
C10 C9 N1 C18 5.2(4) . . . . ?
O1 C9 N1 C8 2.2(5) . . . . ?
C10 C9 N1 C8 -177.8(3) . . . . ?
O4 C18 N1 C9 174.1(3) . . . . ?
C17 C18 N1 C9 -5.8(3) . . . . ?
O4 C18 N1 C8 -3.0(5) . . . . ?
C17 C18 N1 C8 177.2(3) . . . . ?
C3 C8 N1 C9 93.2(4) . . . . ?
C3 C8 N1 C18 -90.1(4) . . . . ?
O2 C13 N2 C14 174.7(3) . . . . ?
C12 C13 N2 C14 -5.1(4) . . . . ?
O2 C13 N2 C19 -5.2(6) . . . . ?
C12 C13 N2 C19 175.0(3) . . . . ?
O3 C14 N2 C13 -175.2(3) . . . . ?
C15 C14 N2 C13 5.5(4) . . . . ?
O3 C14 N2 C19 4.7(5) . . . . ?
C15 C14 N2 C19 -174.6(3) . . . . ?
C21 C19 N2 C13 -89.8(4) . . . . ?
C21 C19 N2 C14 90.3(4) . . . . ?
