#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:38:56 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063014.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_7063014
loop_
_publ_author_name
'Santu, Ansa'
'Hashim, K. K. Mohammed'
'Manoj, E.'
_publ_section_title
;
 An all-rounder aminoguanidine based ligand, its unusual anionic zinc(ii)
 and cadmium(ii) coordination complexes and their biological implications
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4496
_journal_page_last               4506
_journal_paper_doi               10.1039/D4NJ00446A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C33 H35 Br4 Cd Cl2 N11 O6'
_chemical_formula_weight         1184.66
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                116.555(2)
_cell_angle_beta                 99.070(2)
_cell_angle_gamma                94.806(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3459(7)
_cell_length_b                   14.1549(9)
_cell_length_c                   14.4164(9)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.79
_cell_volume                     2191.2(2)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4(Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            100702
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.746
_diffrn_reflns_theta_min         2.864
_exptl_absorpt_coefficient_mu    4.322
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   0.585
_exptl_transmission_factor_min   0.376
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0424
_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)+(0.0442P)²+5.7744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6197
_reflns_number_total             8307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00446a2.cif
_cod_data_source_block           dsacd
_cod_depositor_comments
'Adding full bibliography for 7063013--7063014.cif.'
_cod_database_code               7063014
_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   0.352
_shelx_estimated_absorpt_t_max   0.616
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
Br2 Br 0.74741(6) 0.45103(6) -0.00366(6) 0.0782(2) Uani 1 1 d . . . . .
Br3 Br -0.24047(5) 0.34102(7) 0.20328(6) 0.0840(2) Uani 1 1 d . . . . .
Br4 Br 0.97213(8) 0.64059(10) 0.94981(9) 0.1135(3) Uani 1 1 d . . . . .
O1 O 0.4594(3) 0.8186(3) 0.6065(3) 0.0505(9) Uani 1 1 d . . . . .
O5 O 0.9827(9) 1.0666(7) 0.7547(10) 0.201(5) Uani 1 1 d . . . . .
N10 N 0.6139(3) 0.6558(3) 0.6848(3) 0.0378(8) Uani 1 1 d . . . . .
O2 O 0.4536(4) 0.7759(4) 0.0194(4) 0.0691(11) Uani 1 1 d D . . . .
O3 O 0.8405(4) 0.9079(4) 0.7378(5) 0.0826(15) Uani 1 1 d D . . . .
N8 N 0.4511(4) 0.4932(3) 0.6331(4) 0.0448(10) Uani 1 1 d D . . . .
N9 N 0.5123(3) 0.6448(3) 0.6207(3) 0.0400(9) Uani 1 1 d D . . . .
N5 N 0.4509(3) 0.8115(3) 0.2202(3) 0.0461(10) Uani 1 1 d . . . . .
N7 N 0.3349(3) 0.5565(3) 0.5397(3) 0.0413(9) Uani 1 1 d D . . . .
N4 N 0.4231(3) 0.8519(3) 0.3189(3) 0.0440(9) Uani 1 1 d . . . . .
N6 N 0.2473(3) 0.4752(3) 0.5140(3) 0.0391(9) Uani 1 1 d . . . . .
O6 O 0.8859(11) 0.9287(7) 0.5288(10) 0.222(5) Uani 1 1 d . . . . .
C16 C 0.8717(4) 0.8495(4) 0.7877(5) 0.0524(13) Uani 1 1 d . . . . .
C10 C 0.5479(4) 0.6833(4) 0.1037(4) 0.0468(12) Uani 1 1 d . . . . .
C26 C -0.0272(4) 0.4025(4) 0.3408(4) 0.0474(12) Uani 1 1 d . . . . .
H26 H -0.014905 0.450889 0.314712 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3530(4) 0.9600(4) 0.6815(4) 0.0510(13) Uani 1 1 d . . . . .
C20 C 0.8272(4) 0.6998(4) 0.8199(4) 0.0477(12) Uani 1 1 d . . . . .
H20 H 0.778255 0.639945 0.808304 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3643(4) 0.9291(4) 0.3386(4) 0.0458(12) Uani 1 1 d . . . . .
C2 C 0.4414(5) 0.8793(5) 0.7832(4) 0.0568(14) Uani 1 1 d . . . . .
H2 H 0.488747 0.833803 0.789777 0.068 Uiso 1 1 calc R U . . .
C1 C 0.4193(4) 0.8837(4) 0.6873(4) 0.0456(11) Uani 1 1 d . . . . .
C21 C 0.7956(4) 0.7613(4) 0.7707(4) 0.0418(11) Uani 1 1 d . . . . .
N1 N 0.3601(3) 0.9361(3) 0.5047(4) 0.0474(10) Uani 1 1 d . . . . .
C24 C 0.1613(4) 0.4728(4) 0.4494(4) 0.0417(11) Uani 1 1 d . . . . .
H24 H 0.165610 0.521970 0.423191 0.050 Uiso 1 1 calc R U . . .
N2 N 0.3309(4) 0.9728(4) 0.4319(4) 0.0564(12) Uani 1 1 d D . . . .
O4 O 0.1135(4) 0.3178(4) 0.5272(4) 0.0838(15) Uani 1 1 d D . . . .
C9 C 0.5096(4) 0.7373(4) 0.2017(4) 0.0490(12) Uani 1 1 d . . . . .
H9 H 0.528755 0.716620 0.254097 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6856(4) 0.7355(4) 0.7019(4) 0.0408(10) Uani 1 1 d . . . . .
H22 H 0.667338 0.777900 0.669762 0.049 Uiso 1 1 calc R U . . .
N3 N 0.3324(5) 0.9671(5) 0.2707(6) 0.0709(15) Uani 1 1 d D . . . .
C23 C 0.4332(4) 0.5631(3) 0.5992(3) 0.0348(9) Uani 1 1 d . . . . .
C25 C 0.0577(4) 0.3979(4) 0.4150(4) 0.0407(10) Uani 1 1 d . . . . .
C17 C 0.9754(5) 0.8761(5) 0.8562(5) 0.0687(17) Uani 1 1 d . . . . .
H17 H 1.025226 0.935839 0.868919 0.082 Uiso 1 1 calc R U . . .
C19 C 0.9312(5) 0.7276(5) 0.8860(4) 0.0602(15) Uani 1 1 d . . . . .
C29 C -0.0672(5) 0.2606(5) 0.4182(6) 0.0701(17) Uani 1 1 d . . . . .
H29 H -0.081406 0.213037 0.444855 0.084 Uiso 1 1 calc R U . . .
C28 C -0.1488(5) 0.2647(5) 0.3445(5) 0.0660(16) Uani 1 1 d . . . . .
H28 H -0.217298 0.219395 0.320359 0.079 Uiso 1 1 calc R U . . .
C18 C 1.0049(5) 0.8150(6) 0.9054(5) 0.0694(17) Uani 1 1 d . . . . .
H18 H 1.074155 0.833078 0.951058 0.083 Uiso 1 1 calc R U . . .
N11 N 0.9986(7) 1.2310(7) 0.7513(7) 0.117(3) Uani 1 1 d . . . . .
C14 C 0.5561(6) 0.6458(5) -0.0760(5) 0.0655(16) Uani 1 1 d . . . . .
H14 H 0.535166 0.657642 -0.134329 0.079 Uiso 1 1 calc R U . . .
C32 C 1.1049(11) 1.2260(19) 0.7280(18) 0.284(13) Uani 1 1 d . . . . .
H32A H 1.129922 1.163748 0.728227 0.426 Uiso 1 1 calc R U . . .
H32B H 1.101341 1.221703 0.659142 0.426 Uiso 1 1 calc R U . . .
H32C H 1.155939 1.289247 0.780604 0.426 Uiso 1 1 calc R U . . .
C11 C 0.6165(4) 0.6073(4) 0.0953(4) 0.0514(12) Uani 1 1 d . . . . .
H11 H 0.637334 0.593404 0.152184 0.062 Uiso 1 1 calc R U . . .
C30 C 0.0369(4) 0.3267(5) 0.4541(5) 0.0543(13) Uani 1 1 d . . . . .
C27 C -0.1286(4) 0.3357(5) 0.3066(4) 0.0546(13) Uani 1 1 d . . . . .
C7 C 0.3293(4) 0.9824(4) 0.5931(5) 0.0537(14) Uani 1 1 d . . . . .
H7 H 0.287226 1.035934 0.600826 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3076(5) 1.0202(4) 0.7700(5) 0.0628(16) Uani 1 1 d . . . . .
H5 H 0.262728 1.068852 0.767113 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5189(5) 0.7029(4) 0.0167(4) 0.0540(13) Uani 1 1 d . . . . .
C13 C 0.6237(5) 0.5719(5) -0.0813(5) 0.0647(16) Uani 1 1 d . . . . .
H13 H 0.649402 0.534723 -0.142854 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3286(5) 1.0080(5) 0.8596(5) 0.0650(17) Uani 1 1 d . . . . .
C12 C 0.6535(5) 0.5529(4) 0.0031(4) 0.0535(13) Uani 1 1 d . . . . .
C3 C 0.3964(5) 0.9393(5) 0.8690(5) 0.0668(17) Uani 1 1 d . . . . .
H3 H 0.411751 0.933310 0.931159 0.080 Uiso 1 1 calc R U . . .
Br1 Br 0.26300(7) 1.09019(7) 0.97596(6) 0.0991(3) Uani 1 1 d . . . . .
C33 C 0.9499(18) 1.1498(13) 0.7630(13) 0.225(10) Uani 1 1 d . . . . .
H33 H 0.880481 1.157252 0.780159 0.270 Uiso 1 1 calc R U . . .
C31 C 0.9506(18) 1.3128(19) 0.7543(15) 0.304(14) Uani 1 1 d . . . . .
H31A H 1.001336 1.360667 0.743960 0.457 Uiso 1 1 calc R U . . .
H31B H 0.884320 1.286166 0.699009 0.457 Uiso 1 1 calc R U . . .
H31C H 0.931665 1.350522 0.822066 0.457 Uiso 1 1 calc R U . . .
Cd1 Cd 0.45208(3) 0.79033(3) 0.44137(3) 0.04226(11) Uani 1 1 d . . . . .
Cl1 Cl 0.32010(10) 0.61682(10) 0.34764(10) 0.0482(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64804(10) 0.75933(10) 0.45088(11) 0.0533(3) Uani 1 1 d . . . . .
H8NB H 0.408(3) 0.435(2) 0.605(3) 0.032(12) Uiso 1 1 d D . . . .
H8NA H 0.517(2) 0.497(4) 0.661(4) 0.051(16) Uiso 1 1 d D . . . .
H7N H 0.335(5) 0.591(4) 0.505(4) 0.059(17) Uiso 1 1 d D . . . .
H9N H 0.492(4) 0.697(3) 0.616(4) 0.050(15) Uiso 1 1 d D . . . .
H3NA H 0.293(4) 1.015(4) 0.287(5) 0.067(19) Uiso 1 1 d D . . . .
H2N H 0.306(6) 1.030(3) 0.453(5) 0.09(2) Uiso 1 1 d D . . . .
H3NB H 0.355(6) 0.942(6) 0.214(3) 0.09(3) Uiso 1 1 d D . . . .
H4O H 0.180(4) 0.369(5) 0.548(6) 0.11(3) Uiso 1 1 d D . . . .
H2O H 0.433(6) 0.816(5) 0.086(3) 0.10(3) Uiso 1 1 d D . . . .
H3O H 0.907(4) 0.953(6) 0.747(7) 0.14(3) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
C1 O1 Cd1 135.4(3) . . ?
C22 N10 N9 114.1(4) . . ?
C15 O2 H2O 116(5) . . ?
C16 O3 H3O 105(6) . . ?
C23 N8 H8NB 119(3) . . ?
C23 N8 H8NA 116(4) . . ?
H8NB N8 H8NA 119(5) . . ?
C23 N9 N10 117.4(4) . . ?
C23 N9 H9N 117(4) . . ?
N10 N9 H9N 121(4) . . ?
C9 N5 N4 114.4(4) . . ?
C23 N7 N6 120.3(4) . . ?
C23 N7 H7N 116(4) . . ?
N6 N7 H7N 121(4) . . ?
C8 N4 N5 114.4(4) . . ?
C8 N4 Cd1 117.0(3) . . ?
N5 N4 Cd1 128.3(3) . . ?
C24 N6 N7 113.9(4) . . ?
O3 C16 C17 122.1(5) . . ?
O3 C16 C21 118.3(5) . . ?
C17 C16 C21 119.7(5) . . ?
C11 C10 C15 118.3(5) . . ?
C11 C10 C9 118.5(5) . . ?
C15 C10 C9 123.3(5) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C5 C6 C1 118.1(6) . . ?
C5 C6 C7 116.4(5) . . ?
C1 C6 C7 125.5(5) . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N4 C8 N3 124.0(5) . . ?
N4 C8 N2 119.2(5) . . ?
N3 C8 N2 116.8(5) . . ?
C3 C2 C1 123.2(6) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
O1 C1 C2 119.6(5) . . ?
O1 C1 C6 122.8(5) . . ?
C2 C1 C6 117.5(5) . . ?
C20 C21 C16 118.8(5) . . ?
C20 C21 C22 121.4(4) . . ?
C16 C21 C22 119.7(5) . . ?
C7 N1 N2 117.0(4) . . ?
C7 N1 Cd1 129.9(4) . . ?
N2 N1 Cd1 113.0(3) . . ?
N6 C24 C25 123.8(5) . . ?
N6 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C8 N2 N1 119.5(4) . . ?
C8 N2 H2N 122(5) . . ?
N1 N2 H2N 117(5) . . ?
C30 O4 H4O 110(5) . . ?
N5 C9 C10 123.9(5) . . ?
N5 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
N10 C22 C21 121.4(5) . . ?
N10 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C8 N3 H3NA 120(4) . . ?
C8 N3 H3NB 117(5) . . ?
H3NA N3 H3NB 123(7) . . ?
N8 C23 N9 121.9(4) . . ?
N8 C23 N7 122.1(4) . . ?
N9 C23 N7 116.0(4) . . ?
C30 C25 C26 118.9(5) . . ?
C30 C25 C24 124.1(5) . . ?
C26 C25 C24 117.0(5) . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C19 C20 121.7(6) . . ?
C18 C19 Br4 119.6(5) . . ?
C20 C19 Br4 118.7(5) . . ?
C28 C29 C30 121.2(6) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C19 C18 C17 119.1(6) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C31 N11 C33 124.5(17) . . ?
C31 N11 C32 117.7(15) . . ?
C33 N11 C32 117.7(14) . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N11 C32 H32A 109.5 . . ?
N11 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N11 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
O4 C30 C25 122.9(5) . . ?
O4 C30 C29 117.7(5) . . ?
C25 C30 C29 119.4(5) . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 Br3 119.8(4) . . ?
C26 C27 Br3 119.3(4) . . ?
N1 C7 C6 126.7(5) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
O2 C15 C14 118.2(5) . . ?
O2 C15 C10 121.6(5) . . ?
C14 C15 C10 120.2(5) . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 Br1 119.2(5) . . ?
C3 C4 Br1 119.1(5) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 Br2 120.6(4) . . ?
C11 C12 Br2 118.7(4) . . ?
C4 C3 C2 118.1(6) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
O5 C33 N11 130(2) . . ?
O5 C33 H33 114.9 . . ?
N11 C33 H33 114.9 . . ?
N11 C31 H31A 109.5 . . ?
N11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 Cd1 N4 148.74(13) . . ?
O1 Cd1 N1 79.12(14) . . ?
N4 Cd1 N1 70.86(15) . . ?
O1 Cd1 Cl1 98.22(10) . . ?
N4 Cd1 Cl1 100.82(11) . . ?
N1 Cd1 Cl1 111.96(11) . . ?
O1 Cd1 Cl2 91.84(10) . . ?
N4 Cd1 Cl2 104.22(11) . . ?
N1 Cd1 Cl2 137.33(11) . . ?
Cl1 Cd1 Cl2 110.59(4) . . ?
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
Br2 C12 1.904(6) . ?
Br3 C27 1.897(6) . ?
Br4 C19 1.894(6) . ?
O1 C1 1.323(6) . ?
O1 Cd1 2.216(3) . ?
O5 C33 1.24(2) . ?
N10 C22 1.277(6) . ?
N10 N9 1.388(5) . ?
O2 C15 1.354(7) . ?
O2 H2O 0.96(2) . ?
O3 C16 1.360(7) . ?
O3 H3O 0.95(2) . ?
N8 C23 1.303(6) . ?
N8 H8NB 0.829(19) . ?
N8 H8NA 0.83(2) . ?
N9 C23 1.335(6) . ?
N9 H9N 0.829(19) . ?
N5 C9 1.280(6) . ?
N5 N4 1.390(6) . ?
N7 C23 1.341(6) . ?
N7 N6 1.384(5) . ?
N7 H7N 0.84(2) . ?
N4 C8 1.314(6) . ?
N4 Cd1 2.287(4) . ?
N6 C24 1.284(6) . ?
C16 C17 1.394(8) . ?
C16 C21 1.399(7) . ?
C10 C11 1.399(7) . ?
C10 C15 1.402(7) . ?
C10 C9 1.452(7) . ?
C26 C27 1.377(7) . ?
C26 C25 1.402(7) . ?
C26 H26 0.9300 . ?
C6 C5 1.415(7) . ?
C6 C1 1.431(7) . ?
C6 C7 1.439(8) . ?
C20 C19 1.381(8) . ?
C20 C21 1.392(7) . ?
C20 H20 0.9300 . ?
C8 N3 1.336(7) . ?
C8 N2 1.355(7) . ?
C2 C3 1.384(8) . ?
C2 C1 1.397(8) . ?
C2 H2 0.9300 . ?
C21 C22 1.459(7) . ?
N1 C7 1.283(7) . ?
N1 N2 1.379(6) . ?
N1 Cd1 2.327(4) . ?
C24 C25 1.452(7) . ?
C24 H24 0.9300 . ?
N2 H2N 0.83(2) . ?
O4 C30 1.358(7) . ?
O4 H4O 0.95(2) . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
N3 H3NA 0.83(2) . ?
N3 H3NB 0.84(2) . ?
C25 C30 1.381(7) . ?
C17 C18 1.381(9) . ?
C17 H17 0.9300 . ?
C19 C18 1.363(9) . ?
C29 C28 1.369(9) . ?
C29 C30 1.397(8) . ?
C29 H29 0.9300 . ?
C28 C27 1.364(8) . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
N11 C31 1.330(17) . ?
N11 C33 1.343(16) . ?
N11 C32 1.404(15) . ?
C14 C13 1.376(9) . ?
C14 C15 1.393(8) . ?
C14 H14 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C11 C12 1.379(7) . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C5 C4 1.366(9) . ?
C5 H5 0.9300 . ?
C13 C12 1.362(8) . ?
C13 H13 0.9300 . ?
C4 C3 1.372(9) . ?
C4 Br1 1.914(5) . ?
C3 H3 0.9300 . ?
C33 H33 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Cd1 Cl1 2.4861(13) . ?
Cd1 Cl2 2.4884(13) . ?
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
C22 N10 N9 C23 179.9(4) . . . . ?
C9 N5 N4 C8 179.1(5) . . . . ?
C9 N5 N4 Cd1 -7.4(6) . . . . ?
C23 N7 N6 C24 -174.4(4) . . . . ?
N5 N4 C8 N3 0.2(7) . . . . ?
Cd1 N4 C8 N3 -174.1(4) . . . . ?
N5 N4 C8 N2 178.8(4) . . . . ?
Cd1 N4 C8 N2 4.5(6) . . . . ?
Cd1 O1 C1 C2 -179.9(4) . . . . ?
Cd1 O1 C1 C6 0.1(8) . . . . ?
C3 C2 C1 O1 -175.4(5) . . . . ?
C3 C2 C1 C6 4.5(8) . . . . ?
C5 C6 C1 O1 175.4(5) . . . . ?
C7 C6 C1 O1 -5.5(8) . . . . ?
C5 C6 C1 C2 -4.5(7) . . . . ?
C7 C6 C1 C2 174.6(5) . . . . ?
C19 C20 C21 C16 1.4(7) . . . . ?
C19 C20 C21 C22 -178.9(5) . . . . ?
O3 C16 C21 C20 178.9(5) . . . . ?
C17 C16 C21 C20 -2.4(8) . . . . ?
O3 C16 C21 C22 -0.8(7) . . . . ?
C17 C16 C21 C22 177.9(5) . . . . ?
N7 N6 C24 C25 -177.1(4) . . . . ?
N4 C8 N2 N1 0.6(7) . . . . ?
N3 C8 N2 N1 179.3(5) . . . . ?
C7 N1 N2 C8 178.0(5) . . . . ?
Cd1 N1 N2 C8 -5.1(6) . . . . ?
N4 N5 C9 C10 179.9(5) . . . . ?
C11 C10 C9 N5 176.7(5) . . . . ?
C15 C10 C9 N5 -3.9(9) . . . . ?
N9 N10 C22 C21 177.8(4) . . . . ?
C20 C21 C22 N10 0.5(7) . . . . ?
C16 C21 C22 N10 -179.8(4) . . . . ?
N10 N9 C23 N8 -2.7(6) . . . . ?
N10 N9 C23 N7 178.1(4) . . . . ?
N6 N7 C23 N8 1.5(7) . . . . ?
N6 N7 C23 N9 -179.4(4) . . . . ?
C27 C26 C25 C30 -1.1(7) . . . . ?
C27 C26 C25 C24 -178.4(4) . . . . ?
N6 C24 C25 C30 5.4(7) . . . . ?
N6 C24 C25 C26 -177.5(4) . . . . ?
O3 C16 C17 C18 -179.7(6) . . . . ?
C21 C16 C17 C18 1.7(9) . . . . ?
C21 C20 C19 C18 0.3(8) . . . . ?
C21 C20 C19 Br4 -179.0(4) . . . . ?
C30 C29 C28 C27 -1.1(10) . . . . ?
C20 C19 C18 C17 -1.1(9) . . . . ?
Br4 C19 C18 C17 178.3(5) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C15 C10 C11 C12 -0.5(8) . . . . ?
C9 C10 C11 C12 179.0(5) . . . . ?
C26 C25 C30 O4 -179.0(5) . . . . ?
C24 C25 C30 O4 -1.9(8) . . . . ?
C26 C25 C30 C29 0.7(8) . . . . ?
C24 C25 C30 C29 177.7(5) . . . . ?
C28 C29 C30 O4 -179.9(6) . . . . ?
C28 C29 C30 C25 0.4(10) . . . . ?
C29 C28 C27 C26 0.6(9) . . . . ?
C29 C28 C27 Br3 179.4(5) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
C25 C26 C27 Br3 -178.3(4) . . . . ?
N2 N1 C7 C6 -178.0(5) . . . . ?
Cd1 N1 C7 C6 5.7(8) . . . . ?
C5 C6 C7 N1 -178.6(5) . . . . ?
C1 C6 C7 N1 2.3(9) . . . . ?
C1 C6 C5 C4 1.6(8) . . . . ?
C7 C6 C5 C4 -177.5(5) . . . . ?
C13 C14 C15 O2 179.1(6) . . . . ?
C13 C14 C15 C10 -1.6(9) . . . . ?
C11 C10 C15 O2 -179.4(5) . . . . ?
C9 C10 C15 O2 1.1(8) . . . . ?
C11 C10 C15 C14 1.4(8) . . . . ?
C9 C10 C15 C14 -178.1(5) . . . . ?
C15 C14 C13 C12 1.0(9) . . . . ?
C6 C5 C4 C3 1.6(9) . . . . ?
C6 C5 C4 Br1 -179.1(4) . . . . ?
C14 C13 C12 C11 -0.1(9) . . . . ?
C14 C13 C12 Br2 -179.8(5) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C10 C11 C12 Br2 179.6(4) . . . . ?
C5 C4 C3 C2 -1.8(9) . . . . ?
Br1 C4 C3 C2 178.9(4) . . . . ?
C1 C2 C3 C4 -1.4(9) . . . . ?
C31 N11 C33 O5 174.5(18) . . . . ?
C32 N11 C33 O5 -2(3) . . . . ?
