#------------------------------------------------------------------------------
#$Date: 2022-06-13 12:19:23 +0300 (Mon, 13 Jun 2022) $
#$Revision: 275998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/54/8105403.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_8105403
loop_
_publ_author_name
'Song, Xiao-San'
_publ_section_title
;
 Crystal structure of
 bis{2-bromo-6-(((4-(1-(methoxyimino)ethyl)phenyl)imino)methyl)phenolato-κ2
 N,O}copper(II), C32H28Br2CuN4O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1145
_journal_page_last               1147
_journal_paper_doi               10.1515/ncrs-2020-0208
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C32 H28 Br2 Cu N4 O4'
_chemical_formula_sum            'C32 H28 Br2 Cu N4 O4'
_chemical_formula_weight         755.94
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                115.9970(10)
_cell_angle_beta                 90.6450(10)
_cell_angle_gamma                100.0830(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6466(2)
_cell_length_b                   13.4901(4)
_cell_length_c                   14.5322(4)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.40
_cell_volume                     1492.61(7)
_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, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.891
_diffrn_reflns_theta_min         2.404
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7121
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0282
_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)+(0.0231P)²+1.2529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6160
_reflns_number_total             7121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0208_suppl.cif
_cod_data_source_block           c32h28br2cun4o4
_cod_database_code               8105403
_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   0.643
_shelx_estimated_absorpt_t_min   0.560
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O4A \\sim C32A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O4) = Uanis(O4A)
Uanis(C32) = Uanis(C32A)
3. Rigid body (RIGU) restrains
 O4, N4, C30, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4A, N4A, C30, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O4A)=Sof(N4A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(O4)=Sof(N4)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C32A(H32D,H32E,H32F)
;
_shelx_shelxl_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 0.28079(4) 0.51674(2) 0.73366(2) 0.04486(8) Uani 1 1 d . . . . .
Br2 Br 0.00757(3) -0.17278(2) 0.24531(2) 0.03321(7) Uani 1 1 d . . . . .
Cu1 Cu 0.36609(3) 0.16755(2) 0.47474(2) 0.02016(6) Uani 1 1 d . . . . .
O1 O 0.37557(18) 0.32345(12) 0.55742(11) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.8174(2) -0.14128(16) -0.13359(13) 0.0418(4) Uani 1 1 d . . . . .
O3 O 0.24777(18) 0.01852(12) 0.40255(11) 0.0257(3) Uani 1 1 d . . . . .
O4 O 0.9797(2) 0.67866(16) 0.99864(14) 0.0376(5) Uani 0.878(3) 1 d . U P A 1
O4A O 0.9106(18) 0.6082(12) 0.8620(12) 0.0376(5) Uani 0.122(3) 1 d . U P A 2
N1 N 0.4121(2) 0.19014(14) 0.35000(13) 0.0212(3) Uani 1 1 d . . . . .
N2 N 0.7638(2) -0.06325(18) -0.04610(14) 0.0326(4) Uani 1 1 d . . . . .
N3 N 0.4088(2) 0.15045(14) 0.60000(13) 0.0208(3) Uani 1 1 d . . . . .
N4 N 0.8894(5) 0.5899(3) 0.9102(2) 0.0316(7) Uani 0.878(3) 1 d . U P A 1
N4A N 0.893(3) 0.598(2) 0.9487(19) 0.034(4) Uani 0.122(3) 1 d . U P A 2
C1 C 0.3279(2) 0.38910(16) 0.52441(15) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.2736(3) 0.48603(17) 0.59315(16) 0.0260(4) Uani 1 1 d . . . . .
C3 C 0.2142(3) 0.55500(18) 0.56162(18) 0.0306(5) Uani 1 1 d . . . . .
H3 H 0.174880 0.617221 0.610020 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2111(3) 0.53419(19) 0.45867(19) 0.0335(5) Uani 1 1 d . . . . .
H4 H 0.169733 0.581800 0.436566 0.040 Uiso 1 1 calc R . . . .
C5 C 0.2688(3) 0.44394(19) 0.38956(18) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.270607 0.431138 0.319915 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3250(2) 0.37029(17) 0.42032(16) 0.0229(4) Uani 1 1 d . . . . .
C7 C 0.3823(3) 0.27781(17) 0.34298(16) 0.0238(4) Uani 1 1 d . . . . .
H7 H 0.400225 0.281113 0.279919 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4788(2) 0.11376(17) 0.26314(15) 0.0219(4) Uani 1 1 d . . . . .
C9 C 0.5981(3) 0.15495(18) 0.21740(16) 0.0261(4) Uani 1 1 d . . . . .
H9 H 0.638140 0.233686 0.245477 0.031 Uiso 1 1 calc R . . . .
C10 C 0.6583(3) 0.08222(18) 0.13177(17) 0.0276(5) Uani 1 1 d . . . . .
H10 H 0.739220 0.111706 0.101564 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6024(2) -0.03394(18) 0.08879(15) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.4855(3) -0.07404(17) 0.13601(16) 0.0256(4) Uani 1 1 d . . . . .
H12 H 0.446259 -0.152823 0.108385 0.031 Uiso 1 1 calc R . . . .
C13 C 0.4248(2) -0.00161(17) 0.22263(16) 0.0240(4) Uani 1 1 d . . . . .
H13 H 0.346126 -0.031158 0.254112 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6659(3) -0.11170(19) -0.00443(16) 0.0262(4) Uani 1 1 d . . . . .
C15 C 0.6156(3) -0.2361(2) -0.0425(2) 0.0401(6) Uani 1 1 d . . . . .
H15A H 0.502167 -0.258787 -0.064642 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.637604 -0.255902 0.012977 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.673970 -0.275114 -0.100724 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.9266(3) -0.0806(3) -0.1737(2) 0.0469(7) Uani 1 1 d . . . . .
H16A H 0.976564 -0.133560 -0.229342 0.070 Uiso 1 1 calc GR . . . .
H16B H 1.007835 -0.026514 -0.118722 0.070 Uiso 1 1 calc GR . . . .
H16C H 0.870025 -0.040235 -0.200391 0.070 Uiso 1 1 calc GR . . . .
C17 C 0.1827(2) -0.04624(16) 0.44213(15) 0.0206(4) Uani 1 1 d . . . . .
C18 C 0.2240(2) -0.02905(16) 0.54376(16) 0.0226(4) Uani 1 1 d . . . . .
C19 C 0.1506(3) -0.10523(17) 0.57968(17) 0.0267(4) Uani 1 1 d . . . . .
H19 H 0.181867 -0.093282 0.647218 0.032 Uiso 1 1 calc R . . . .
C20 C 0.0350(3) -0.19634(18) 0.51952(18) 0.0292(5) Uani 1 1 d . . . . .
H20 H -0.014055 -0.246566 0.545193 0.035 Uiso 1 1 calc R . . . .
C21 C -0.0096(3) -0.21411(17) 0.41980(17) 0.0275(5) Uani 1 1 d . . . . .
H21 H -0.090742 -0.276079 0.377604 0.033 Uiso 1 1 calc R . . . .
C22 C 0.0638(2) -0.14208(17) 0.38286(15) 0.0234(4) Uani 1 1 d . . . . .
C23 C 0.3380(2) 0.06630(17) 0.61472(15) 0.0224(4) Uani 1 1 d . . . . .
H23 H 0.364250 0.067938 0.679088 0.027 Uiso 1 1 calc R . . . .
C24 C 0.5077(2) 0.24150(16) 0.68528(15) 0.0209(4) Uani 1 1 d . . . . .
C25 C 0.4613(3) 0.28170(18) 0.78410(16) 0.0268(4) Uani 1 1 d . . . . .
H25 H 0.362146 0.248885 0.796359 0.032 Uiso 1 1 calc R . . . .
C26 C 0.5601(3) 0.36990(18) 0.86494(16) 0.0273(5) Uani 1 1 d . . . . .
H26 H 0.529008 0.395636 0.932744 0.033 Uiso 1 1 calc R . . . .
C27 C 0.7040(2) 0.42146(17) 0.84857(16) 0.0225(4) Uani 1 1 d . . . . .
C28 C 0.7481(3) 0.38039(18) 0.74852(16) 0.0258(4) Uani 1 1 d . . . . .
H28 H 0.846260 0.413994 0.735746 0.031 Uiso 1 1 calc R . . . .
C29 C 0.6514(3) 0.29170(17) 0.66787(16) 0.0247(4) Uani 1 1 d . . . . .
H29 H 0.683105 0.264875 0.600190 0.030 Uiso 1 1 calc R . . . .
C30 C 0.8043(3) 0.51803(17) 0.93588(17) 0.0255(4) Uani 1 1 d . U . . .
C31 C 0.8027(3) 0.5260(2) 1.04140(18) 0.0359(5) Uani 1 1 d . . . . .
H31A H 0.908794 0.559769 1.077872 0.054 Uiso 1 1 calc GR . . . .
H31B H 0.770021 0.450539 1.036787 0.054 Uiso 1 1 calc GR . . . .
H31C H 0.728398 0.573031 1.078957 0.054 Uiso 1 1 calc GR . . . .
C32 C 1.0769(4) 0.7524(3) 0.9665(3) 0.0446(8) Uani 0.878(3) 1 d . U P A 1
H32A H 1.146757 0.711130 0.917687 0.067 Uiso 0.878(3) 1 calc GR . P A 1
H32B H 1.140497 0.815333 1.026561 0.067 Uiso 0.878(3) 1 calc GR . P A 1
H32C H 1.010061 0.781543 0.933285 0.067 Uiso 0.878(3) 1 calc GR . P A 1
C32A C 1.030(3) 0.7042(18) 0.8725(18) 0.0446(8) Uani 0.122(3) 1 d . U P A 2
H32D H 1.034884 0.706374 0.806097 0.067 Uiso 0.122(3) 1 calc GR . P A 2
H32E H 1.133083 0.697009 0.894975 0.067 Uiso 0.122(3) 1 calc GR . P A 2
H32F H 1.002612 0.773808 0.923652 0.067 Uiso 0.122(3) 1 calc GR . 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'
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
O1 Cu1 O3 150.39(7) . .
O1 Cu1 N1 92.25(6) . .
O1 Cu1 N3 89.44(7) . .
O3 Cu1 N1 96.01(6) . .
O3 Cu1 N3 93.25(7) . .
N3 Cu1 N1 158.01(7) . .
C1 O1 Cu1 123.96(13) . .
N2 O2 C16 108.3(2) . .
C17 O3 Cu1 126.92(13) . .
N4 O4 C32 107.7(2) . .
N4A O4A C32A 114.4(19) . .
C7 N1 Cu1 120.61(14) . .
C7 N1 C8 115.31(17) . .
C8 N1 Cu1 124.08(13) . .
C14 N2 O2 112.0(2) . .
C23 N3 Cu1 123.55(14) . .
C23 N3 C24 117.02(17) . .
C24 N3 Cu1 118.95(13) . .
C30 N4 O4 109.4(2) . .
C30 N4A O4A 112(2) . .
O1 C1 C2 120.37(18) . .
O1 C1 C6 123.80(18) . .
C2 C1 C6 115.84(19) . .
C1 C2 Br1 117.28(16) . .
C3 C2 Br1 119.86(16) . .
C3 C2 C1 122.8(2) . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(2) . .
C4 C3 H3 119.9 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(2) . .
C5 C4 H4 120.4 . .
C4 C5 H5 119.5 . .
C4 C5 C6 121.1(2) . .
C6 C5 H5 119.5 . .
C1 C6 C7 121.89(19) . .
C5 C6 C1 120.72(19) . .
C5 C6 C7 117.38(19) . .
N1 C7 C6 127.01(19) . .
N1 C7 H7 116.5 . .
C6 C7 H7 116.5 . .
C9 C8 N1 120.39(18) . .
C13 C8 N1 120.74(18) . .
C13 C8 C9 118.87(19) . .
C8 C9 H9 119.7 . .
C10 C9 C8 120.6(2) . .
C10 C9 H9 119.7 . .
C9 C10 H10 119.4 . .
C9 C10 C11 121.1(2) . .
C11 C10 H10 119.4 . .
C10 C11 C14 120.87(19) . .
C12 C11 C10 117.76(19) . .
C12 C11 C14 121.36(19) . .
C11 C12 H12 119.2 . .
C13 C12 C11 121.58(19) . .
C13 C12 H12 119.2 . .
C8 C13 C12 120.06(19) . .
C8 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
N2 C14 C11 115.2(2) . .
N2 C14 C15 125.2(2) . .
C11 C14 C15 119.59(19) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O2 C16 H16A 109.5 . .
O2 C16 H16B 109.5 . .
O2 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O3 C17 C18 124.19(18) . .
O3 C17 C22 120.18(18) . .
C22 C17 C18 115.63(18) . .
C17 C18 C23 122.44(18) . .
C19 C18 C17 120.54(19) . .
C19 C18 C23 117.00(19) . .
C18 C19 H19 119.2 . .
C20 C19 C18 121.6(2) . .
C20 C19 H19 119.2 . .
C19 C20 H20 120.5 . .
C19 C20 C21 119.0(2) . .
C21 C20 H20 120.5 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0(2) . .
C22 C21 H21 120.0 . .
C17 C22 Br2 117.89(15) . .
C21 C22 Br2 118.90(16) . .
C21 C22 C17 123.2(2) . .
N3 C23 C18 126.70(19) . .
N3 C23 H23 116.7 . .
C18 C23 H23 116.7 . .
C25 C24 N3 121.31(18) . .
C25 C24 C29 119.62(19) . .
C29 C24 N3 119.05(18) . .
C24 C25 H25 120.1 . .
C26 C25 C24 119.8(2) . .
C26 C25 H25 120.1 . .
C25 C26 H26 119.4 . .
C25 C26 C27 121.2(2) . .
C27 C26 H26 119.4 . .
C26 C27 C28 118.15(19) . .
C26 C27 C30 119.92(19) . .
C28 C27 C30 121.93(19) . .
C27 C28 H28 119.5 . .
C29 C28 C27 121.0(2) . .
C29 C28 H28 119.5 . .
C24 C29 H29 119.9 . .
C28 C29 C24 120.23(19) . .
C28 C29 H29 119.9 . .
N4 C30 C27 113.9(2) . .
N4 C30 C31 125.8(2) . .
N4A C30 C27 137.4(12) . .
N4A C30 C31 102.4(12) . .
C27 C30 C31 120.26(19) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O4 C32 H32A 109.5 . .
O4 C32 H32B 109.5 . .
O4 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O4A C32A H32D 109.5 . .
O4A C32A H32E 109.5 . .
O4A C32A H32F 109.5 . .
H32D C32A H32E 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C2 1.895(2) .
Br2 C22 1.893(2) .
Cu1 O1 1.8962(14) .
Cu1 O3 1.8962(14) .
Cu1 N1 1.9989(17) .
Cu1 N3 1.9713(17) .
O1 C1 1.296(3) .
O2 N2 1.397(2) .
O2 C16 1.436(3) .
O3 C17 1.299(2) .
O4 N4 1.413(4) .
O4 C32 1.427(3) .
O4A N4A 1.33(3) .
O4A C32A 1.46(2) .
N1 C7 1.299(3) .
N1 C8 1.439(3) .
N2 C14 1.294(3) .
N3 C23 1.297(3) .
N3 C24 1.432(2) .
N4 C30 1.302(4) .
N4A C30 1.15(3) .
C1 C2 1.417(3) .
C1 C6 1.419(3) .
C2 C3 1.370(3) .
C3 H3 0.9500 .
C3 C4 1.395(3) .
C4 H4 0.9500 .
C4 C5 1.375(3) .
C5 H5 0.9500 .
C5 C6 1.406(3) .
C6 C7 1.437(3) .
C7 H7 0.9500 .
C8 C9 1.398(3) .
C8 C13 1.387(3) .
C9 H9 0.9500 .
C9 C10 1.380(3) .
C10 H10 0.9500 .
C10 C11 1.396(3) .
C11 C12 1.391(3) .
C11 C14 1.487(3) .
C12 H12 0.9500 .
C12 C13 1.390(3) .
C13 H13 0.9500 .
C14 C15 1.496(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.422(3) .
C17 C22 1.417(3) .
C18 C19 1.407(3) .
C18 C23 1.435(3) .
C19 H19 0.9500 .
C19 C20 1.372(3) .
C20 H20 0.9500 .
C20 C21 1.399(3) .
C21 H21 0.9500 .
C21 C22 1.373(3) .
C23 H23 0.9500 .
C24 C25 1.387(3) .
C24 C29 1.389(3) .
C25 H25 0.9500 .
C25 C26 1.386(3) .
C26 H26 0.9500 .
C26 C27 1.392(3) .
C27 C28 1.395(3) .
C27 C30 1.480(3) .
C28 H28 0.9500 .
C28 C29 1.380(3) .
C29 H29 0.9500 .
C30 C31 1.490(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
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
Br1 C2 C3 C4 178.83(18) . . . .
Cu1 O1 C1 C2 152.33(15) . . . .
Cu1 O1 C1 C6 -27.4(3) . . . .
Cu1 O3 C17 C18 -18.1(3) . . . .
Cu1 O3 C17 C22 162.76(15) . . . .
Cu1 N1 C7 C6 4.1(3) . . . .
Cu1 N1 C8 C9 -136.75(17) . . . .
Cu1 N1 C8 C13 44.0(3) . . . .
Cu1 N3 C23 C18 2.6(3) . . . .
Cu1 N3 C24 C25 130.11(18) . . . .
Cu1 N3 C24 C29 -48.6(2) . . . .
O1 Cu1 O3 C17 -75.1(2) . . . .
O1 C1 C2 Br1 2.0(3) . . . .
O1 C1 C2 C3 -176.5(2) . . . .
O1 C1 C6 C5 178.7(2) . . . .
O1 C1 C6 C7 -2.7(3) . . . .
O2 N2 C14 C11 -179.47(18) . . . .
O2 N2 C14 C15 0.9(3) . . . .
O3 Cu1 O1 C1 -71.1(2) . . . .
O3 C17 C18 C19 -178.2(2) . . . .
O3 C17 C18 C23 3.2(3) . . . .
O3 C17 C22 Br2 1.1(3) . . . .
O3 C17 C22 C21 179.9(2) . . . .
O4 N4 C30 C27 179.7(2) . . . .
O4 N4 C30 C31 -0.9(5) . . . .
O4A N4A C30 C27 1(4) . . . .
O4A N4A C30 C31 -179.1(19) . . . .
N1 Cu1 O1 C1 35.24(17) . . . .
N1 Cu1 O3 C17 179.54(17) . . . .
N1 C8 C9 C10 -177.6(2) . . . .
N1 C8 C13 C12 177.20(19) . . . .
N3 Cu1 O1 C1 -166.69(17) . . . .
N3 Cu1 O3 C17 19.52(18) . . . .
N3 C24 C25 C26 179.9(2) . . . .
N3 C24 C29 C28 179.3(2) . . . .
C1 C2 C3 C4 -2.8(3) . . . .
C1 C6 C7 N1 14.8(3) . . . .
C2 C1 C6 C5 -1.0(3) . . . .
C2 C1 C6 C7 177.54(19) . . . .
C2 C3 C4 C5 -0.1(4) . . . .
C3 C4 C5 C6 2.4(4) . . . .
C4 C5 C6 C1 -1.8(3) . . . .
C4 C5 C6 C7 179.6(2) . . . .
C5 C6 C7 N1 -166.7(2) . . . .
C6 C1 C2 Br1 -178.30(15) . . . .
C6 C1 C2 C3 3.3(3) . . . .
C7 N1 C8 C9 43.2(3) . . . .
C7 N1 C8 C13 -136.0(2) . . . .
C8 N1 C7 C6 -175.9(2) . . . .
C8 C9 C10 C11 -0.2(3) . . . .
C9 C8 C13 C12 -2.0(3) . . . .
C9 C10 C11 C12 -0.9(3) . . . .
C9 C10 C11 C14 179.0(2) . . . .
C10 C11 C12 C13 0.5(3) . . . .
C10 C11 C14 N2 -5.8(3) . . . .
C10 C11 C14 C15 173.9(2) . . . .
C11 C12 C13 C8 1.0(3) . . . .
C12 C11 C14 N2 174.1(2) . . . .
C12 C11 C14 C15 -6.2(3) . . . .
C13 C8 C9 C10 1.6(3) . . . .
C14 C11 C12 C13 -179.4(2) . . . .
C16 O2 N2 C14 -179.1(2) . . . .
C17 C18 C19 C20 -1.6(3) . . . .
C17 C18 C23 N3 4.8(3) . . . .
C18 C17 C22 Br2 -178.06(15) . . . .
C18 C17 C22 C21 0.7(3) . . . .
C18 C19 C20 C21 0.6(3) . . . .
C19 C18 C23 N3 -173.9(2) . . . .
C19 C20 C21 C22 1.1(3) . . . .
C20 C21 C22 Br2 176.99(17) . . . .
C20 C21 C22 C17 -1.7(3) . . . .
C22 C17 C18 C19 1.0(3) . . . .
C22 C17 C18 C23 -177.65(19) . . . .
C23 N3 C24 C25 -42.2(3) . . . .
C23 N3 C24 C29 139.1(2) . . . .
C23 C18 C19 C20 177.1(2) . . . .
C24 N3 C23 C18 174.5(2) . . . .
C24 C25 C26 C27 1.8(4) . . . .
C25 C24 C29 C28 0.6(3) . . . .
C25 C26 C27 C28 -1.3(3) . . . .
C25 C26 C27 C30 177.8(2) . . . .
C26 C27 C28 C29 0.5(3) . . . .
C26 C27 C30 N4 -149.3(3) . . . .
C26 C27 C30 N4A -149(2) . . . .
C26 C27 C30 C31 31.3(3) . . . .
C27 C28 C29 C24 -0.1(3) . . . .
C28 C27 C30 N4 29.8(3) . . . .
C28 C27 C30 N4A 30(2) . . . .
C28 C27 C30 C31 -149.6(2) . . . .
C29 C24 C25 C26 -1.4(3) . . . .
C30 C27 C28 C29 -178.7(2) . . . .
C32 O4 N4 C30 177.2(3) . . . .
C32A O4A N4A C30 -176(2) . . . .
