#------------------------------------------------------------------------------
#$Date: 2021-09-23 04:37:01 +0300 (Thu, 23 Sep 2021) $
#$Revision: 269252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108890.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108890
loop_
_publ_author_name
'Li, Peng'
'Zhang, Ting'
'Li, Li-Li'
'Dong, Wen-Kui'
_publ_section_title
;
 Self-assembling of three rare structurally various homomultinuclear
 CuII complexes derived from a bis(salamo)-based multioxime ligand
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621008441
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C29 H30 Br2 Cu2 N6 O12, C H Cl3'
_chemical_formula_sum            'C30 H31 Br2 Cl3 Cu2 N6 O12'
_chemical_formula_weight         1060.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.859(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3330(4)
_cell_length_b                   17.1049(4)
_cell_length_c                   16.3502(5)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.38
_cell_volume                     3922.93(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35876
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.784
_diffrn_reflns_theta_min         2.381
_exptl_absorpt_coefficient_mu    3.392
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8303
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0258
_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)+(0.0373P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                7711
_reflns_number_total             8303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lo5094sup1.cif
_cod_data_source_block           3
_cod_database_code               2108890
_publcif_datablock.id            {150a5e8f-cf0a-41b9-955a-b5b6fde68a37}
_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_max   0.509
_shelx_estimated_absorpt_t_min   0.473
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.977(8)
 0.023(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O12-H12
 0.87 with sigma of 0.01
 C29-H12
 1.927642 with sigma of 0.02
 Cu1-H12
 2.896065 with sigma of 0.02
 Cl2-C30 \\sim Cl0A-C30
 with sigma of 0.02
 Cl2A-C30A \\sim Cl3-C30A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl0A \\sim Cl1 \\sim Cl1A \\sim Cl2 \\sim Cl2A \\sim Cl3: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C30A, Cl1A, Cl2A, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, Cl0A, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C30A)=Sof(H30A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3)=1-FVAR(1)
 Sof(C30)=Sof(H30)=Sof(Cl0A)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C30(H30), C30A(H30A)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b), C19(H19a,H19b), C20(H20a,H20b), C29(H29a,H29b)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C10(H10), C14(H14), C16(H16), C18(H18),
 C21(H21), C24(H24), C25(H25), C27(H27)
7.d Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C28(H28a,H28b,H28c)
7.e Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.51014(3) 0.58335(3) 0.61276(3) 0.03264(11) Uani 1 1 d . . . . .
Br2 Br 0.19557(4) 0.61898(3) 0.46705(3) 0.03903(13) Uani 1 1 d . . . . .
C1 C 0.2776(3) 0.5489(2) 0.6849(3) 0.0211(8) Uani 1 1 d . . . . .
C2 C 0.2944(3) 0.6299(3) 0.6963(3) 0.0265(9) Uani 1 1 d . . . . .
H2 H 0.324182 0.657931 0.658518 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2678(3) 0.6688(3) 0.7620(3) 0.0295(9) Uani 1 1 d . . . . .
H3 H 0.279561 0.723227 0.769475 0.035 Uiso 1 1 calc R . . . .
C4 C 0.2238(3) 0.6279(3) 0.8172(3) 0.0285(9) Uani 1 1 d . . . . .
C5 C 0.2077(3) 0.5493(3) 0.8094(3) 0.0263(9) Uani 1 1 d . . . . .
H5 H 0.178553 0.522418 0.848477 0.032 Uiso 1 1 calc R . . . .
C6 C 0.2344(3) 0.5082(3) 0.7432(3) 0.0241(8) Uani 1 1 d . . . . .
C7 C 0.2082(3) 0.4266(3) 0.7363(3) 0.0259(9) Uani 1 1 d . . . . .
H7 H 0.173834 0.406737 0.775713 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1670(4) 0.2608(3) 0.6147(3) 0.0351(10) Uani 1 1 d . . . . .
H8A H 0.166724 0.295939 0.566477 0.042 Uiso 1 1 calc R . . . .
H8B H 0.103544 0.235786 0.607299 0.042 Uiso 1 1 calc R . . . .
C9 C 0.2414(5) 0.2001(3) 0.6178(4) 0.0437(13) Uani 1 1 d . . . . .
H9A H 0.234210 0.160437 0.660145 0.052 Uiso 1 1 calc R . . . .
H9B H 0.232049 0.173629 0.562885 0.052 Uiso 1 1 calc R . . . .
C10 C 0.3989(4) 0.2706(3) 0.5298(3) 0.0294(10) Uani 1 1 d . . . . .
H10 H 0.416165 0.216975 0.530681 0.035 Uiso 1 1 calc R . . . .
C11 C 0.4321(3) 0.3206(2) 0.4706(3) 0.0257(9) Uani 1 1 d . . . . .
C12 C 0.4114(3) 0.4013(2) 0.4620(3) 0.0209(8) Uani 1 1 d . . . . .
C13 C 0.4465(3) 0.4427(3) 0.3995(3) 0.0225(8) Uani 1 1 d . . . . .
C14 C 0.4989(3) 0.4030(3) 0.3492(3) 0.0293(10) Uani 1 1 d . . . . .
H14 H 0.520864 0.431438 0.306902 0.035 Uiso 1 1 calc R . . . .
C15 C 0.5204(4) 0.3233(3) 0.3581(3) 0.0329(10) Uani 1 1 d . . . . .
C16 C 0.4870(3) 0.2839(3) 0.4193(3) 0.0317(10) Uani 1 1 d . . . . .
H16 H 0.501282 0.229838 0.427321 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5778(5) 0.2837(4) 0.3036(4) 0.0501(15) Uani 1 1 d . . . . .
H17A H 0.542290 0.284222 0.245630 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.590292 0.229500 0.322152 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.638402 0.311330 0.307408 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.4301(3) 0.5248(3) 0.3803(3) 0.0246(9) Uani 1 1 d . . . . .
H18 H 0.447120 0.542908 0.330447 0.030 Uiso 1 1 calc R . . . .
C19 C 0.4090(5) 0.7128(3) 0.4357(3) 0.0423(13) Uani 1 1 d . . . . .
H19A H 0.478362 0.711790 0.459489 0.051 Uiso 1 1 calc R . . . .
H19B H 0.374469 0.710039 0.482139 0.051 Uiso 1 1 calc R . . . .
C20 C 0.3831(4) 0.7857(3) 0.3864(3) 0.0400(12) Uani 1 1 d . . . . .
H20A H 0.318135 0.780975 0.351561 0.048 Uiso 1 1 calc R . . . .
H20B H 0.384117 0.830837 0.424473 0.048 Uiso 1 1 calc R . . . .
C21 C 0.4823(4) 0.8735(3) 0.2372(3) 0.0354(11) Uani 1 1 d . . . . .
H21 H 0.517868 0.829135 0.226500 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4829(4) 0.9450(3) 0.1864(3) 0.0350(11) Uani 1 1 d . . . . .
C23 C 0.5251(4) 0.9412(3) 0.1161(4) 0.0369(11) Uani 1 1 d . . . . .
C24 C 0.5307(4) 1.0068(3) 0.0679(4) 0.0447(13) Uani 1 1 d . . . . .
H24 H 0.561494 1.003804 0.021801 0.054 Uiso 1 1 calc R . . . .
C25 C 0.4915(4) 1.0767(3) 0.0866(4) 0.0452(13) Uani 1 1 d . . . . .
H25 H 0.494775 1.122039 0.053667 0.054 Uiso 1 1 calc R . . . .
C26 C 0.4479(4) 1.0792(3) 0.1536(4) 0.0476(14) Uani 1 1 d . . . . .
C27 C 0.4433(4) 1.0149(3) 0.2061(4) 0.0432(12) Uani 1 1 d . . . . .
H27 H 0.414291 1.019102 0.253136 0.052 Uiso 1 1 calc R . . . .
C28 C 0.6058(7) 0.3466(8) 0.6739(7) 0.106(4) Uani 1 1 d . . . . .
H28A H 0.573877 0.323387 0.620719 0.159 Uiso 1 1 calc GR . . . .
H28B H 0.655963 0.311182 0.702274 0.159 Uiso 1 1 calc GR . . . .
H28C H 0.634246 0.396730 0.663385 0.159 Uiso 1 1 calc GR . . . .
C29 C 0.5371(5) 0.3590(4) 0.7262(5) 0.0617(17) Uani 1 1 d D . . . .
H29A H 0.571934 0.375740 0.782163 0.074 Uiso 1 1 calc R . . . .
H29B H 0.506292 0.308335 0.733174 0.074 Uiso 1 1 calc R . . . .
Cu1 Cu 0.31508(4) 0.39953(3) 0.60575(3) 0.02174(11) Uani 1 1 d D . . . .
Cu2 Cu 0.34921(3) 0.55862(3) 0.52622(3) 0.02157(12) Uani 1 1 d . . . . .
N1 N 0.1933(3) 0.6696(3) 0.8857(3) 0.0370(10) Uani 1 1 d . . . . .
N2 N 0.2271(3) 0.3789(2) 0.6818(2) 0.0254(8) Uani 1 1 d . . . . .
N3 N 0.3480(3) 0.2930(2) 0.5814(2) 0.0290(8) Uani 1 1 d . . . . .
N4 N 0.3954(3) 0.5754(2) 0.4226(2) 0.0237(7) Uani 1 1 d . . . . .
N5 N 0.4353(3) 0.8702(2) 0.2947(3) 0.0360(9) Uani 1 1 d . . . . .
N6 N 0.4047(5) 1.1524(3) 0.1733(4) 0.0648(16) Uani 1 1 d . . . . .
O1 O 0.2997(2) 0.51216(17) 0.62030(18) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.2051(3) 0.7402(2) 0.8909(3) 0.0527(11) Uani 1 1 d . . . . .
O3 O 0.1578(3) 0.6307(2) 0.9351(2) 0.0466(9) Uani 1 1 d . . . . .
O4 O 0.1857(3) 0.30552(19) 0.6911(2) 0.0371(8) Uani 1 1 d . . . . .
O5 O 0.3381(3) 0.23237(19) 0.6384(2) 0.0387(8) Uani 1 1 d . . . . .
O6 O 0.3608(2) 0.43761(16) 0.50914(18) 0.0217(6) Uani 1 1 d . . . . .
O7 O 0.3831(2) 0.64799(17) 0.38000(19) 0.0294(7) Uani 1 1 d . . . . .
O8 O 0.4513(3) 0.7971(2) 0.3342(2) 0.0400(8) Uani 1 1 d . . . . .
O9 O 0.5600(3) 0.8715(2) 0.0983(3) 0.0432(9) Uani 1 1 d . . . . .
H9 H 0.601264 0.878456 0.069221 0.065 Uiso 1 1 calc GR . . . .
O10 O 0.3725(5) 1.1552(3) 0.2370(5) 0.0880(19) Uani 1 1 d . . . . .
O11 O 0.4049(5) 1.2086(3) 0.1261(4) 0.0887(19) Uani 1 1 d . . . . .
O12 O 0.4629(3) 0.4161(2) 0.6960(2) 0.0373(8) Uani 1 1 d D . . . .
H12 H 0.4972(19) 0.4563(19) 0.681(3) 0.056 Uiso 1 1 d DR . . . .
C30 C 0.7369(11) 0.4317(14) 0.8697(15) 0.100(7) Uani 0.492(7) 1 d D U P A 1
H30 H 0.725321 0.384382 0.833161 0.120 Uiso 0.492(7) 1 calc R . P A 1
C30A C 0.7911(14) 0.5079(9) 0.8951(12) 0.087(5) Uani 0.508(7) 1 d D U P A 2
H30A H 0.852597 0.536130 0.897341 0.104 Uiso 0.508(7) 1 calc R . P A 2
Cl0A Cl 0.8598(5) 0.4390(7) 0.9319(6) 0.140(3) Uani 0.492(7) 1 d D U P A 1
Cl1 Cl 0.7239(12) 0.5184(11) 0.8160(12) 0.207(5) Uani 0.492(7) 1 d . U P A 1
Cl1A Cl 0.7173(3) 0.5183(3) 0.7967(3) 0.0605(11) Uani 0.508(7) 1 d . U P A 2
Cl2 Cl 0.6614(4) 0.4379(4) 0.9445(4) 0.115(2) Uani 0.492(7) 1 d D U P A 1
Cl2A Cl 0.7357(5) 0.5416(6) 0.9723(5) 0.149(3) Uani 0.508(7) 1 d D U P A 2
Cl3 Cl 0.8109(9) 0.4065(4) 0.9040(6) 0.139(3) Uani 0.508(7) 1 d D U P A 2
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'
Br Br -0.2901 2.4595 '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'
Cu Cu 0.3201 1.2651 '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'
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
C2 C1 C6 118.5(4) . . ?
O1 C1 C2 120.7(4) . . ?
O1 C1 C6 120.8(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 N1 119.8(4) . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 N1 118.5(4) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 124.3(4) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C7 115.7(4) . . ?
C6 C7 H7 117.2 . . ?
N2 C7 C6 125.6(4) . . ?
N2 C7 H7 117.2 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
O4 C8 H8A 109.7 . . ?
O4 C8 H8B 109.7 . . ?
O4 C8 C9 109.7(5) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
O5 C9 C8 112.6(4) . . ?
O5 C9 H9A 109.1 . . ?
O5 C9 H9B 109.1 . . ?
C11 C10 H10 117.4 . . ?
N3 C10 H10 117.4 . . ?
N3 C10 C11 125.1(4) . . ?
C12 C11 C10 123.6(4) . . ?
C16 C11 C10 115.9(4) . . ?
C16 C11 C12 120.5(4) . . ?
C11 C12 C13 117.5(4) . . ?
O6 C12 C11 122.2(4) . . ?
O6 C12 C13 120.3(4) . . ?
C12 C13 C18 125.1(4) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 C18 115.3(4) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 123.0(4) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C17 121.1(4) . . ?
C16 C15 C14 117.0(4) . . ?
C16 C15 C17 122.0(4) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 C11 122.4(4) . . ?
C15 C16 H16 118.8 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18 116.3 . . ?
N4 C18 C13 127.4(4) . . ?
N4 C18 H18 116.3 . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
O7 C19 H19A 110.2 . . ?
O7 C19 H19B 110.2 . . ?
O7 C19 C20 107.5(4) . . ?
C19 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O8 C20 C19 108.1(4) . . ?
O8 C20 H20A 110.1 . . ?
O8 C20 H20B 110.1 . . ?
C22 C21 H21 119.3 . . ?
N5 C21 H21 119.3 . . ?
N5 C21 C22 121.3(5) . . ?
C23 C22 C21 118.3(5) . . ?
C27 C22 C21 122.1(5) . . ?
C27 C22 C23 119.6(5) . . ?
C24 C23 C22 120.9(5) . . ?
O9 C23 C22 117.3(5) . . ?
O9 C23 C24 121.8(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.5(5) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C27 123.4(5) . . ?
C25 C26 N6 119.1(5) . . ?
C27 C26 N6 117.5(6) . . ?
C22 C27 C26 117.4(5) . . ?
C22 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C28 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
C28 C29 O12 116.0(7) . . ?
H29A C29 H29B 107.4 . . ?
O12 C29 H29A 108.3 . . ?
O12 C29 H29B 108.3 . . ?
N2 Cu1 O12 103.70(15) . . ?
N3 Cu1 N2 100.05(15) . . ?
N3 Cu1 O1 169.97(14) . . ?
N3 Cu1 O12 90.91(16) . . ?
O1 Cu1 N2 89.85(13) . . ?
O1 Cu1 O12 85.06(13) . . ?
O6 Cu1 N2 159.56(14) . . ?
O6 Cu1 N3 90.64(14) . . ?
O6 Cu1 O1 80.45(11) . . ?
O6 Cu1 O12 93.41(13) . . ?
Br2 Cu2 Br1 144.07(3) . . ?
N4 Cu2 Br1 91.63(11) . . ?
N4 Cu2 Br2 91.86(11) . . ?
N4 Cu2 O1 164.60(13) . . ?
N4 Cu2 O6 88.83(13) . . ?
O1 Cu2 Br1 93.70(9) . . ?
O1 Cu2 Br2 92.27(9) . . ?
O1 Cu2 O6 76.08(11) . . ?
O6 Cu2 Br1 98.87(9) . . ?
O6 Cu2 Br2 116.95(9) . . ?
O2 N1 C4 118.3(4) . . ?
O2 N1 O3 124.0(4) . . ?
O3 N1 C4 117.8(4) . . ?
C7 N2 Cu1 125.4(3) . . ?
C7 N2 O4 109.8(3) . . ?
O4 N2 Cu1 124.3(3) . . ?
C10 N3 Cu1 127.6(3) . . ?
C10 N3 O5 111.1(3) . . ?
O5 N3 Cu1 119.3(3) . . ?
C18 N4 Cu2 127.5(3) . . ?
C18 N4 O7 110.6(3) . . ?
O7 N4 Cu2 121.6(3) . . ?
C21 N5 O8 108.7(4) . . ?
O10 N6 C26 118.2(5) . . ?
O10 N6 O11 123.4(6) . . ?
O11 N6 C26 118.4(6) . . ?
C1 O1 Cu1 128.0(3) . . ?
C1 O1 Cu2 127.6(3) . . ?
Cu1 O1 Cu2 103.44(13) . . ?
N2 O4 C8 112.7(3) . . ?
N3 O5 C9 110.0(4) . . ?
C12 O6 Cu1 129.5(3) . . ?
C12 O6 Cu2 127.7(2) . . ?
Cu1 O6 Cu2 99.97(12) . . ?
N4 O7 C19 112.0(3) . . ?
N5 O8 C20 109.1(4) . . ?
C23 O9 H9 109.5 . . ?
C29 O12 Cu1 129.7(4) . . ?
C29 O12 H12 102(2) . . ?
Cu1 O12 H12 113(2) . . ?
Cl0A C30 H30 114.0 . . ?
Cl1 C30 H30 114.0 . . ?
Cl1 C30 Cl0A 102.4(13) . . ?
Cl1 C30 Cl2 106.3(13) . . ?
Cl2 C30 H30 114.0 . . ?
Cl2 C30 Cl0A 105.1(13) . . ?
Cl1A C30A H30A 110.3 . . ?
Cl1A C30A Cl3 103.5(9) . . ?
Cl2A C30A H30A 110.3 . . ?
Cl2A C30A Cl1A 111.0(10) . . ?
Cl2A C30A Cl3 111.2(13) . . ?
Cl3 C30A H30A 110.3 . . ?
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
Br1 Cu2 2.4819(7) . ?
Br2 Cu2 2.4445(7) . ?
C1 C2 1.412(6) . ?
C1 C6 1.422(6) . ?
C1 O1 1.322(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(7) . ?
C4 C5 1.367(7) . ?
C4 N1 1.469(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(6) . ?
C6 C7 1.443(6) . ?
C7 H7 0.9500 . ?
C7 N2 1.279(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.482(8) . ?
C8 O4 1.442(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 O5 1.465(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.443(6) . ?
C10 N3 1.282(6) . ?
C11 C12 1.413(6) . ?
C11 C16 1.410(6) . ?
C12 C13 1.418(6) . ?
C12 O6 1.317(5) . ?
C13 C14 1.400(6) . ?
C13 C18 1.447(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(7) . ?
C15 C16 1.371(7) . ?
C15 C17 1.494(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 N4 1.272(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.490(7) . ?
C19 O7 1.433(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 O8 1.437(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.480(7) . ?
C21 N5 1.264(7) . ?
C22 C23 1.405(8) . ?
C22 C27 1.390(8) . ?
C23 C24 1.384(7) . ?
C23 O9 1.348(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(9) . ?
C26 C27 1.404(8) . ?
C26 N6 1.461(8) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.446(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 O12 1.454(8) . ?
Cu1 N2 1.976(4) . ?
Cu1 N3 1.943(4) . ?
Cu1 O1 1.959(3) . ?
Cu1 O6 1.943(3) . ?
Cu1 O12 2.337(4) . ?
Cu2 N4 1.962(4) . ?
Cu2 O1 1.987(3) . ?
Cu2 O6 2.100(3) . ?
N1 O2 1.220(6) . ?
N1 O3 1.233(6) . ?
N2 O4 1.410(4) . ?
N3 O5 1.421(4) . ?
N4 O7 1.417(4) . ?
N5 O8 1.404(5) . ?
N6 O10 1.225(8) . ?
N6 O11 1.233(7) . ?
O9 H9 0.8400 . ?
O12 H12 0.906(14) . ?
C30 H30 1.0000 . ?
C30 Cl0A 1.848(19) . ?
C30 Cl1 1.71(3) . ?
C30 Cl2 1.79(2) . ?
C30A H30A 1.0000 . ?
C30A Cl1A 1.74(2) . ?
C30A Cl2A 1.722(18) . ?
C30A Cl3 1.758(16) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.977(8)
2 0.023(8)
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{5eabb18f-54b1-4433-8338-9f6c38726244} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
CB
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{5eabb18f-54b1-4433-8338-9f6c38726244} y y y
{0d34c48a-c314-4a48-96dd-d692f3850387} y y y
{150a5e8f-cf0a-41b9-955a-b5b6fde68a37} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?

_cod_database_fobs_code 2108890
