#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/24/8102487.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_8102487
loop_
_publ_author_name
'Jianlan Suo'
_publ_section_title
;
 Crystal structure of
 bis[4-chloro-6-bromo-2-(cyclohexylaminmethyl)phenolato]copper(II),
 Cu(C13H14BrClNO)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              25
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C26 H28 Br2 Cl2 Cu N2 O2'
_chemical_formula_sum            'C26 H28 Br2 Cl2 Cu N2 O2'
_chemical_formula_weight         694.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1616(17)
_cell_length_b                   12.7608(14)
_cell_length_c                   14.0486(15)
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.134
_cell_measurement_theta_min      2.51
_cell_volume                     2715.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13562
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  0.7418
_exptl_absorpt_correction_T_min  0.5351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+0.7755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                2953
_reflns_number_total             4790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2676.cff
_cod_data_source_block           090429f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25666(4) 0.82330(5) 0.18646(5) 0.0379(2) Uani 1 1 d . . .
Br1 Br 0.30958(6) 1.17117(6) 0.07399(7) 0.0876(3) Uani 1 1 d . . .
Br2 Br 0.10377(5) 0.50325(5) 0.10807(6) 0.0678(3) Uani 1 1 d . . .
Cl1 Cl 0.07897(15) 1.31825(13) 0.33520(14) 0.0742(6) Uani 1 1 d . . .
Cl2 Cl 0.37780(12) 0.39201(14) -0.11253(13) 0.0691(5) Uani 1 1 d . . .
N1 N 0.1670(3) 0.8366(3) 0.2826(3) 0.0346(11) Uani 1 1 d . . .
N2 N 0.3772(3) 0.8020(4) 0.1438(4) 0.0435(12) Uani 1 1 d . A .
O1 O 0.2652(3) 0.9685(3) 0.1661(3) 0.0446(10) Uani 1 1 d . . .
O2 O 0.2198(3) 0.6873(3) 0.1489(3) 0.0434(10) Uani 1 1 d . . .
C1 C 0.1359(4) 0.9247(4) 0.3087(4) 0.0373(13) Uani 1 1 d . . .
H1 H 0.0952 0.9228 0.3563 0.045 Uiso 1 1 calc R . .
C2 C 0.1575(4) 1.0274(4) 0.2717(4) 0.0375(14) Uani 1 1 d . . .
C3 C 0.2191(4) 1.0422(4) 0.2029(4) 0.0364(13) Uani 1 1 d . . .
C4 C 0.2319(4) 1.1478(4) 0.1727(4) 0.0452(15) Uani 1 1 d . . .
C5 C 0.1898(4) 1.2315(4) 0.2115(5) 0.0500(16) Uani 1 1 d . . .
H5 H 0.2001 1.2993 0.1905 0.060 Uiso 1 1 calc R . .
C6 C 0.1315(4) 1.2127(4) 0.2827(5) 0.0480(16) Uani 1 1 d . . .
C7 C 0.1141(4) 1.1127(4) 0.3124(4) 0.0431(14) Uani 1 1 d . . .
H7 H 0.0737 1.1014 0.3593 0.052 Uiso 1 1 calc R . .
C8 C 0.1363(4) 0.7384(4) 0.3273(4) 0.0375(13) Uani 1 1 d . . .
H8 H 0.1189 0.6899 0.2758 0.045 Uiso 1 1 calc R . .
C9 C 0.2143(4) 0.6895(4) 0.3831(5) 0.0467(15) Uani 1 1 d . . .
H9A H 0.2633 0.6809 0.3416 0.056 Uiso 1 1 calc R . .
H9B H 0.2332 0.7359 0.4348 0.056 Uiso 1 1 calc R . .
C10 C 0.1892(4) 0.5836(5) 0.4235(5) 0.0597(18) Uani 1 1 d . . .
H10A H 0.1788 0.5346 0.3715 0.072 Uiso 1 1 calc R . .
H10B H 0.2381 0.5572 0.4634 0.072 Uiso 1 1 calc R . .
C11 C 0.1079(5) 0.5896(5) 0.4813(5) 0.0633(19) Uani 1 1 d . . .
H11A H 0.1212 0.6295 0.5389 0.076 Uiso 1 1 calc R . .
H11B H 0.0910 0.5194 0.4999 0.076 Uiso 1 1 calc R . .
C12 C 0.0318(4) 0.6403(5) 0.4261(5) 0.0565(18) Uani 1 1 d . . .
H12A H -0.0181 0.6469 0.4666 0.068 Uiso 1 1 calc R . .
H12B H 0.0141 0.5966 0.3722 0.068 Uiso 1 1 calc R . .
C13 C 0.0585(4) 0.7491(4) 0.3907(5) 0.0466(15) Uani 1 1 d . . .
H13A H 0.0092 0.7810 0.3553 0.056 Uiso 1 1 calc R . .
H13B H 0.0743 0.7937 0.4446 0.056 Uiso 1 1 calc R . .
C14 C 0.3984(4) 0.7272(4) 0.0882(4) 0.0444(15) Uani 1 1 d . . .
H14 H 0.4552 0.7290 0.0656 0.053 Uiso 1 1 calc R . .
C15 C 0.3434(4) 0.6405(4) 0.0570(4) 0.0374(13) Uani 1 1 d . . .
C16 C 0.2590(4) 0.6242(4) 0.0923(4) 0.0369(13) Uani 1 1 d . . .
C17 C 0.2156(4) 0.5310(4) 0.0615(4) 0.0400(14) Uani 1 1 d . . .
C18 C 0.2513(4) 0.4602(4) 0.0015(4) 0.0456(15) Uani 1 1 d . . .
H18 H 0.2211 0.3991 -0.0154 0.055 Uiso 1 1 calc R . .
C19 C 0.3342(4) 0.4810(4) -0.0343(5) 0.0463(15) Uani 1 1 d . . .
C20 C 0.3783(4) 0.5680(4) -0.0052(4) 0.0448(15) Uani 1 1 d . . .
H20 H 0.4342 0.5800 -0.0277 0.054 Uiso 1 1 calc R . .
C21 C 0.4453(4) 0.8764(5) 0.1766(5) 0.0532(17) Uani 1 1 d . . .
H21 H 0.4158 0.9382 0.2018 0.064 Uiso 0.89(3) 1 calc PR A 1
H21' H 0.4921 0.8274 0.1604 0.064 Uiso 0.11(3) 1 d PR A 2
C22 C 0.5052(8) 0.9126(12) 0.0997(8) 0.079(4) Uani 0.89(3) 1 d P A 1
H22A H 0.4702 0.9403 0.0460 0.094 Uiso 0.89(3) 1 calc PR A 1
H22B H 0.5397 0.8542 0.0776 0.094 Uiso 0.89(3) 1 calc PR A 1
C23 C 0.5675(9) 0.9992(12) 0.1420(10) 0.085(4) Uani 0.89(3) 1 d P A 1
H23A H 0.6044 1.0264 0.0929 0.102 Uiso 0.89(3) 1 calc PR A 1
H23B H 0.5329 1.0567 0.1660 0.102 Uiso 0.89(3) 1 calc PR A 1
C24 C 0.6241(6) 0.9528(7) 0.2214(6) 0.085(2) Uani 1 1 d . . .
H24A H 0.6594 0.8964 0.1966 0.102 Uiso 0.89(3) 1 calc PR A 1
H24B H 0.6639 1.0059 0.2477 0.102 Uiso 0.89(3) 1 calc PR A 1
H24C H 0.6176 1.0227 0.2473 0.102 Uiso 0.11(3) 1 d PR A 2
H24D H 0.6867 0.9375 0.2207 0.102 Uiso 0.11(3) 1 d PR A 2
C25 C 0.5683(10) 0.9113(14) 0.2982(10) 0.080(4) Uani 0.89(3) 1 d P A 1
H25A H 0.5360 0.9685 0.3259 0.096 Uiso 0.89(3) 1 calc PR A 1
H25B H 0.6058 0.8800 0.3480 0.096 Uiso 0.89(3) 1 calc PR A 1
C26 C 0.5021(8) 0.8280(11) 0.2572(8) 0.069(3) Uani 0.89(3) 1 d P A 1
H26A H 0.5341 0.7683 0.2335 0.082 Uiso 0.89(3) 1 calc PR A 1
H26B H 0.4647 0.8037 0.3071 0.082 Uiso 0.89(3) 1 calc PR A 1
C22' C 0.485(7) 0.963(10) 0.117(8) 0.08(3) Uiso 0.11(3) 1 d P A 2
H22C H 0.4689 1.0312 0.1428 0.094 Uiso 0.11(3) 1 calc PR A 2
H22D H 0.4615 0.9590 0.0521 0.094 Uiso 0.11(3) 1 calc PR A 2
C23' C 0.586(7) 0.952(10) 0.120(8) 0.08(3) Uiso 0.11(3) 1 d P A 2
H23C H 0.6016 0.8864 0.0896 0.101 Uiso 0.11(3) 1 calc PR A 2
H23D H 0.6115 1.0087 0.0846 0.101 Uiso 0.11(3) 1 calc PR A 2
C25' C 0.581(9) 0.875(11) 0.287(10) 0.08(5) Uiso 0.11(3) 1 d P A 2
H25C H 0.6001 0.8902 0.3523 0.096 Uiso 0.11(3) 1 calc PR A 2
H25D H 0.6012 0.8049 0.2721 0.096 Uiso 0.11(3) 1 calc PR A 2
C26' C 0.480(6) 0.877(9) 0.279(6) 0.07(3) Uiso 0.11(3) 1 d P A 2
H26C H 0.4575 0.8170 0.3117 0.083 Uiso 0.11(3) 1 calc PR A 2
H26D H 0.4596 0.9398 0.3101 0.083 Uiso 0.11(3) 1 calc PR 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'
O O 0.0106 0.0060 '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'
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'
N N 0.0061 0.0033 '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
O1 Cu1 O2 152.03(18) . . ?
O1 Cu1 N1 94.22(17) . . ?
O2 Cu1 N1 93.80(17) . . ?
O1 Cu1 N2 91.08(18) . . ?
O2 Cu1 N2 93.19(18) . . ?
N1 Cu1 N2 154.3(2) . . ?
C1 N1 C8 119.6(5) . . ?
C1 N1 Cu1 123.2(4) . . ?
C8 N1 Cu1 117.2(3) . . ?
C14 N2 C21 118.9(5) . . ?
C14 N2 Cu1 123.3(4) . . ?
C21 N2 Cu1 117.8(4) . . ?
C3 O1 Cu1 127.9(4) . . ?
C16 O2 Cu1 127.2(4) . . ?
N1 C1 C2 126.9(5) . . ?
N1 C1 H1 116.6 . . ?
C2 C1 H1 116.6 . . ?
C3 C2 C7 121.3(5) . . ?
C3 C2 C1 122.7(5) . . ?
C7 C2 C1 115.9(5) . . ?
O1 C3 C2 124.9(5) . . ?
O1 C3 C4 119.0(5) . . ?
C2 C3 C4 116.1(5) . . ?
C5 C4 C3 123.1(6) . . ?
C5 C4 Br1 119.1(5) . . ?
C3 C4 Br1 117.8(4) . . ?
C4 C5 C6 118.4(6) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 Cl1 119.5(5) . . ?
C5 C6 Cl1 119.3(5) . . ?
C6 C7 C2 119.8(6) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
N1 C8 C13 116.1(4) . . ?
N1 C8 C9 108.2(4) . . ?
C13 C8 C9 109.9(5) . . ?
N1 C8 H8 107.4 . . ?
C13 C8 H8 107.4 . . ?
C9 C8 H8 107.4 . . ?
C10 C9 C8 110.8(5) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 112.3(5) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.7(6) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 110.4(5) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C8 C13 C12 109.4(5) . . ?
C8 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
C8 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 C15 126.8(6) . . ?
N2 C14 H14 116.6 . . ?
C15 C14 H14 116.6 . . ?
C20 C15 C16 119.8(5) . . ?
C20 C15 C14 118.1(5) . . ?
C16 C15 C14 122.0(5) . . ?
O2 C16 C15 124.9(5) . . ?
O2 C16 C17 119.3(5) . . ?
C15 C16 C17 115.7(5) . . ?
C18 C17 C16 123.6(6) . . ?
C18 C17 Br2 118.6(4) . . ?
C16 C17 Br2 117.8(4) . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 Cl2 122.3(5) . . ?
C18 C19 Cl2 118.5(5) . . ?
C19 C20 C15 122.7(6) . . ?
C19 C20 H20 118.6 . . ?
C15 C20 H20 118.6 . . ?
N2 C21 C26' 121(3) . . ?
N2 C21 C22 114.2(7) . . ?
C26' C21 C22 119(3) . . ?
N2 C21 C22' 126(4) . . ?
C26' C21 C22' 112(6) . . ?
C22 C21 C22' 29(5) . . ?
N2 C21 C26 109.9(6) . . ?
C26' C21 C26 30(4) . . ?
C22 C21 C26 108.5(8) . . ?
C22' C21 C26 119(4) . . ?
N2 C21 H21 108.0 . . ?
C26' C21 H21 78.4 . . ?
C22 C21 H21 108.0 . . ?
C22' C21 H21 78.9 . . ?
C26 C21 H21 108.0 . . ?
N2 C21 H21' 91.2 . . ?
C26' C21 H21' 89.7 . . ?
C22 C21 H21' 64.3 . . ?
C22' C21 H21' 91.9 . . ?
C26 C21 H21' 61.5 . . ?
H21 C21 H21' 160.6 . . ?
C21 C22 C23 108.5(11) . . ?
C21 C22 H21' 39.1 . . ?
C23 C22 H21' 114.7 . . ?
C21 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
H21' C22 H22A 132.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H21' C22 H22B 71.9 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C22 108.8(11) . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C23 110.7(10) . . ?
C25 C24 C23' 118(4) . . ?
C23 C24 C23' 29(5) . . ?
C25 C24 C25' 20(5) . . ?
C23 C24 C25' 118(6) . . ?
C23' C24 C25' 114(7) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23' C24 H24A 81.4 . . ?
C25' C24 H24A 89.4 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23' C24 H24B 124.8 . . ?
C25' C24 H24B 120.1 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24C 89.1 . . ?
C23 C24 H24C 81.5 . . ?
C23' C24 H24C 108.7 . . ?
C25' C24 H24C 108.7 . . ?
H24A C24 H24C 152.0 . . ?
H24B C24 H24C 44.4 . . ?
C25 C24 H24D 121.3 . . ?
C23 C24 H24D 127.0 . . ?
C23' C24 H24D 108.9 . . ?
C25' C24 H24D 108.6 . . ?
H24A C24 H24D 44.9 . . ?
H24B C24 H24D 63.3 . . ?
H24C C24 H24D 107.7 . . ?
C24 C25 C26 110.5(11) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C21 C26 C25 109.4(10) . . ?
C21 C26 H21' 39.2 . . ?
C25 C26 H21' 114.5 . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
H21' C26 H26A 71.9 . . ?
C21 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H21' C26 H26B 132.6 . . ?
H26A C26 H26B 108.2 . . ?
C21 C22' C23' 109(9) . . ?
C21 C22' H22C 109.8 . . ?
C23' C22' H22C 109.8 . . ?
C21 C22' H22D 109.8 . . ?
C23' C22' H22D 109.8 . . ?
H22C C22' H22D 108.3 . . ?
C24 C23' C22' 111(9) . . ?
C24 C23' H23C 109.4 . . ?
C22' C23' H23C 109.4 . . ?
C24 C23' H23D 109.4 . . ?
C22' C23' H23D 109.4 . . ?
H23C C23' H23D 108.0 . . ?
C24 C25' C26' 113(10) . . ?
C24 C25' H25C 108.9 . . ?
C26' C25' H25C 108.9 . . ?
C24 C25' H25D 108.9 . . ?
C26' C25' H25D 108.9 . . ?
H25C C25' H25D 107.7 . . ?
C21 C26' C25' 113(9) . . ?
C21 C26' H26C 109.1 . . ?
C25' C26' H26C 109.1 . . ?
C21 C26' H26D 109.1 . . ?
C25' C26' H26D 109.1 . . ?
H26C C26' H26D 107.8 . . ?
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
Cu1 O1 1.880(4) . ?
Cu1 O2 1.892(4) . ?
Cu1 N1 1.963(4) . ?
Cu1 N2 1.967(5) . ?
Br1 C4 1.880(6) . ?
Br2 C17 1.877(6) . ?
Cl1 C6 1.744(6) . ?
Cl2 C19 1.730(6) . ?
N1 C1 1.279(6) . ?
N1 C8 1.485(6) . ?
N2 C14 1.283(7) . ?
N2 C21 1.462(8) . ?
O1 C3 1.291(6) . ?
O2 C16 1.294(6) . ?
C1 C2 1.452(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(8) . ?
C2 C7 1.406(8) . ?
C3 C4 1.429(8) . ?
C4 C5 1.370(8) . ?
C5 C6 1.383(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(8) . ?
C7 H7 0.9300 . ?
C8 C13 1.514(8) . ?
C8 C9 1.525(8) . ?
C8 H8 0.9800 . ?
C9 C10 1.520(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.506(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.509(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.534(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.442(8) . ?
C14 H14 0.9300 . ?
C15 C20 1.392(8) . ?
C15 C16 1.407(8) . ?
C16 C17 1.418(7) . ?
C17 C18 1.362(8) . ?
C18 C19 1.398(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.351(8) . ?
C20 H20 0.9300 . ?
C21 C26' 1.51(9) . ?
C21 C22 1.512(12) . ?
C21 C22' 1.52(10) . ?
C21 C26 1.525(12) . ?
C21 H21 0.9800 . ?
C21 H21' 0.9800 . ?
C22 C23 1.56(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.500(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.495(16) . ?
C24 C23' 1.51(10) . ?
C24 C25' 1.52(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C25 C26 1.556(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C22' C23' 1.54(17) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23' H23C 0.9700 . ?
C23' H23D 0.9700 . ?
C25' C26' 1.52(18) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
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
O1 Cu1 N1 C1 0.5(5) . . . . ?
O2 Cu1 N1 C1 -152.7(5) . . . . ?
N2 Cu1 N1 C1 101.8(6) . . . . ?
O1 Cu1 N1 C8 -178.4(4) . . . . ?
O2 Cu1 N1 C8 28.5(4) . . . . ?
N2 Cu1 N1 C8 -77.0(6) . . . . ?
O1 Cu1 N2 C14 -136.8(5) . . . . ?
O2 Cu1 N2 C14 15.5(5) . . . . ?
N1 Cu1 N2 C14 121.1(6) . . . . ?
O1 Cu1 N2 C21 42.4(4) . . . . ?
O2 Cu1 N2 C21 -165.3(4) . . . . ?
N1 Cu1 N2 C21 -59.7(6) . . . . ?
O2 Cu1 O1 C3 102.1(5) . . . . ?
N1 Cu1 O1 C3 -4.1(5) . . . . ?
N2 Cu1 O1 C3 -159.0(5) . . . . ?
O1 Cu1 O2 C16 82.3(6) . . . . ?
N1 Cu1 O2 C16 -171.3(4) . . . . ?
N2 Cu1 O2 C16 -16.1(5) . . . . ?
C8 N1 C1 C2 -179.0(5) . . . . ?
Cu1 N1 C1 C2 2.2(8) . . . . ?
N1 C1 C2 C3 -2.2(9) . . . . ?
N1 C1 C2 C7 -180.0(5) . . . . ?
Cu1 O1 C3 C2 5.2(8) . . . . ?
Cu1 O1 C3 C4 -175.6(4) . . . . ?
C7 C2 C3 O1 175.9(5) . . . . ?
C1 C2 C3 O1 -1.8(9) . . . . ?
C7 C2 C3 C4 -3.3(8) . . . . ?
C1 C2 C3 C4 179.0(5) . . . . ?
O1 C3 C4 C5 -176.2(6) . . . . ?
C2 C3 C4 C5 3.1(9) . . . . ?
O1 C3 C4 Br1 4.5(7) . . . . ?
C2 C3 C4 Br1 -176.2(4) . . . . ?
C3 C4 C5 C6 -0.6(10) . . . . ?
Br1 C4 C5 C6 178.7(5) . . . . ?
C4 C5 C6 C7 -1.8(10) . . . . ?
C4 C5 C6 Cl1 178.5(5) . . . . ?
C5 C6 C7 C2 1.5(9) . . . . ?
Cl1 C6 C7 C2 -178.8(5) . . . . ?
C3 C2 C7 C6 1.2(9) . . . . ?
C1 C2 C7 C6 179.0(5) . . . . ?
C1 N1 C8 C13 9.3(7) . . . . ?
Cu1 N1 C8 C13 -171.8(4) . . . . ?
C1 N1 C8 C9 -114.8(6) . . . . ?
Cu1 N1 C8 C9 64.1(5) . . . . ?
N1 C8 C9 C10 -175.0(5) . . . . ?
C13 C8 C9 C10 57.3(7) . . . . ?
C8 C9 C10 C11 -53.6(7) . . . . ?
C9 C10 C11 C12 53.1(8) . . . . ?
C10 C11 C12 C13 -55.7(8) . . . . ?
N1 C8 C13 C12 176.6(5) . . . . ?
C9 C8 C13 C12 -60.2(6) . . . . ?
C11 C12 C13 C8 59.4(7) . . . . ?
C21 N2 C14 C15 172.8(6) . . . . ?
Cu1 N2 C14 C15 -8.0(9) . . . . ?
N2 C14 C15 C20 178.8(6) . . . . ?
N2 C14 C15 C16 -5.4(9) . . . . ?
Cu1 O2 C16 C15 8.4(8) . . . . ?
Cu1 O2 C16 C17 -171.2(4) . . . . ?
C20 C15 C16 O2 -178.7(5) . . . . ?
C14 C15 C16 O2 5.6(9) . . . . ?
C20 C15 C16 C17 0.9(8) . . . . ?
C14 C15 C16 C17 -174.8(5) . . . . ?
O2 C16 C17 C18 179.5(5) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
O2 C16 C17 Br2 -1.6(7) . . . . ?
C15 C16 C17 Br2 178.8(4) . . . . ?
C16 C17 C18 C19 -1.8(9) . . . . ?
Br2 C17 C18 C19 179.3(4) . . . . ?
C17 C18 C19 C20 2.9(9) . . . . ?
C17 C18 C19 Cl2 -178.6(4) . . . . ?
C18 C19 C20 C15 -2.2(9) . . . . ?
Cl2 C19 C20 C15 179.4(5) . . . . ?
C16 C15 C20 C19 0.2(9) . . . . ?
C14 C15 C20 C19 176.1(6) . . . . ?
C14 N2 C21 C26' -109(6) . . . . ?
Cu1 N2 C21 C26' 72(6) . . . . ?
C14 N2 C21 C22 43.5(10) . . . . ?
Cu1 N2 C21 C22 -135.8(8) . . . . ?
C14 N2 C21 C22' 75(6) . . . . ?
Cu1 N2 C21 C22' -105(6) . . . . ?
C14 N2 C21 C26 -78.7(9) . . . . ?
Cu1 N2 C21 C26 102.0(8) . . . . ?
N2 C21 C22 C23 174.3(10) . . . . ?
C26' C21 C22 C23 -32(6) . . . . ?
C22' C21 C22 C23 53(8) . . . . ?
C26 C21 C22 C23 -62.7(18) . . . . ?
C21 C22 C23 C24 62.7(18) . . . . ?
C22 C23 C24 C25 -60(2) . . . . ?
C22 C23 C24 C23' 51(9) . . . . ?
C22 C23 C24 C25' -39(7) . . . . ?
C23 C24 C25 C26 58(2) . . . . ?
C23' C24 C25 C26 27(7) . . . . ?
C25' C24 C25 C26 -56(17) . . . . ?
N2 C21 C26 C25 -174.5(10) . . . . ?
C26' C21 C26 C25 -56(7) . . . . ?
C22 C21 C26 C25 59.9(18) . . . . ?
C22' C21 C26 C25 30(7) . . . . ?
C24 C25 C26 C21 -57.3(19) . . . . ?
N2 C21 C22' C23' -125(7) . . . . ?
C26' C21 C22' C23' 58(15) . . . . ?
C22 C21 C22' C23' -50(9) . . . . ?
C26 C21 C22' C23' 26(13) . . . . ?
C25 C24 C23' C22' 30(13) . . . . ?
C23 C24 C23' C22' -52(10) . . . . ?
C25' C24 C23' C22' 52(15) . . . . ?
C21 C22' C23' C24 -57(14) . . . . ?
C25 C24 C25' C26' 59(15) . . . . ?
C23 C24 C25' C26' -16(14) . . . . ?
C23' C24 C25' C26' -47(16) . . . . ?
N2 C21 C26' C25' 130(8) . . . . ?
C22 C21 C26' C25' -22(13) . . . . ?
C22' C21 C26' C25' -54(15) . . . . ?
C26 C21 C26' C25' 55(10) . . . . ?
C24 C25' C26' C21 47(15) . . . . ?
