#------------------------------------------------------------------------------
#$Date: 2022-08-16 01:58:07 +0300 (Tue, 16 Aug 2022) $
#$Revision: 277251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710978.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_7710978
loop_
_publ_author_name
'Liu, Xiao-Lin'
'Zhang, Xiao-Yi'
'Zhao, Hai-Xia'
'Long, La-Sheng'
'Zheng, Lansun'
_publ_section_title
;
 Thermal Induced Charge Transfer in Quinoid-bridged Linear Cu3 Compound
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01980A
_journal_year                    2022
_chemical_formula_moiety         'C24 H4 Cl8 Cu3 O18, 2(C5 H13 Br N)'
_chemical_formula_sum            'C34 H30 Br2 Cl8 Cu3 N2 O18'
_chemical_formula_weight         1388.64
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-01-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-22 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                98.477(2)
_cell_angle_beta                 95.120(2)
_cell_angle_gamma                95.417(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2675(2)
_cell_length_b                   12.4908(3)
_cell_length_c                   12.5292(3)
_cell_measurement_reflns_used    5618
_cell_measurement_temperature    299.99(10)
_cell_measurement_theta_max      75.8100
_cell_measurement_theta_min      3.6060
_cell_volume                     1113.75(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -16.00   0.50    0.68    --  -43.10  38.00 -90.00   52
  2  ω    -16.00  20.00   0.50    0.68    --  -43.10  19.00 -90.00   72
  3  ω      4.00  34.00   0.50    0.68    --  -43.10  38.00 -90.00   60
  4  ω    -44.00 -13.00   0.50    2.73    --  -90.25  45.00 -30.00   62
  5  ω    -64.00 -15.00   0.50    2.73    --  -90.25  61.00  60.00   98
  6  ω    -70.00 -32.00   0.50    2.73    --  -90.25  61.00   0.00   76
  7  ω    -91.00 -47.00   0.50    2.73    --  -90.25 125.00 120.00   88
  8  ω   -114.00  -6.00   0.50    0.68    --  -43.10 -19.00  90.00  216
  9  ω    -25.00  66.00   0.50    0.68    --   43.10 -57.00  90.00  182
 10  ω     48.00  93.00   0.50    0.68    --   43.10-125.00 -30.00   90
 11  ω     36.00  75.00   0.50    2.73    --  111.75 -94.00-120.00   78
 12  ω     44.00 104.00   0.50    2.73    --  111.75 -77.00 -60.00  120
 13  ω     70.00 103.00   0.50    2.73    --  111.75 -94.00 -30.00   66
 14  ω     43.00  69.00   0.50    2.73    --  111.75 -61.00  30.00   52
 15  ω     41.00  67.00   0.50    2.73    --  111.75 -61.00 -30.00   52
 16  ω     53.00 122.00   0.50    2.73    --  111.75  15.00  60.00  138
 17  ω    141.00 169.00   0.50    2.73    --  111.75  15.00  60.00   56
 18  ω     86.00 155.00   0.50    2.73    --  111.75  61.00  30.00  138
 19  ω     87.00 150.00   0.50    2.73    --  111.75  45.00 -60.00  126
 20  ω    124.00 176.00   0.50    2.73    --  111.75   0.00-150.00  104
 21  ω     92.00 125.00   0.50    2.73    --  111.75 125.00-150.00   66
 22  ω    139.00 167.00   0.50    2.73    --  111.75 125.00-150.00   56
 23  ω     39.00  65.00   0.50    2.73    --  111.75 -61.00  90.00   52
 24  ω     36.00  81.00   0.50    2.73    --  111.75 -94.00 150.00   90
 25  ω     68.00 116.00   0.50    2.73    --  111.75-125.00 150.00   96
 26  ω     70.00 116.00   0.50    2.73    --  111.75-125.00  90.00   92
 27  ω     41.00  69.00   0.50    2.73    --  111.75 -61.00 120.00   56
 28  ω     41.00  68.00   0.50    2.73    --  111.75 -61.00  60.00   54
 29  ω     38.00  69.00   0.50    2.73    --  111.75 -61.00 150.00   62
 30  ω     39.00 117.00   0.50    2.73    --  111.75-125.00 -30.00  156
 31  ω     51.00  77.00   0.50    2.73    --  111.75 -94.00-150.00   52
 32  ω     59.00 109.00   0.50    2.73    --  111.75 -94.00-180.00  100
 33  ω     39.00 111.00   0.50    2.73    --  111.75-125.00 -60.00  144
 34  ω     37.00  69.00   0.50    2.73    --  111.75 -61.00-180.00   64
 35  ω     37.00 121.00   0.50    2.73    --  111.75   0.00-150.00  168
 36  ω   -107.00 -70.00   0.50    0.68    --  -43.10-125.00  90.00   74
 37  ω   -138.00-113.00   0.50    2.73    --  -90.25 -94.00-120.00   50
 38  ω   -118.00 -91.00   0.50    0.68    --  -43.10-125.00-150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1358037000
_diffrn_orient_matrix_UB_12      -0.0866048000
_diffrn_orient_matrix_UB_13      0.0362756000
_diffrn_orient_matrix_UB_21      0.1569241000
_diffrn_orient_matrix_UB_22      -0.0741497000
_diffrn_orient_matrix_UB_23      0.0087289000
_diffrn_orient_matrix_UB_31      0.0532109000
_diffrn_orient_matrix_UB_32      0.0523879000
_diffrn_orient_matrix_UB_33      0.1193207000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10326
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.316
_diffrn_reflns_theta_min         3.599
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_description       plate
_exptl_crystal_F_000             685
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4443
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1168P)²+1.4522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4031
_reflns_number_total             4443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01980a2.cif
_cod_data_source_block           exp_1049
_cod_database_code               7710978
_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   0.843
_shelx_estimated_absorpt_t_min   0.665
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H9a-O4_$1
 2.05 with sigma of 0.01
 O3_$2-H9b
 2.13 with sigma of 0.01
3.a Rotating group:
 O9(H9a,H9b)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C13(H13a,H13b)
3.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C15(H15a,H15b,H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.226
_oxdiff_exptl_absorpt_empirical_full_min 0.567
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
Cu2 Cu 0.500000 0.000000 0.000000 0.0320(2) Uani 1 2 d S . P . .
Cu1 Cu 0.76319(8) 0.46797(4) 0.48579(4) 0.0334(2) Uani 1 1 d . . . . .
Br1 Br -0.16739(9) 0.14880(5) 0.78810(8) 0.0815(3) Uani 1 1 d . . . . .
Cl1 Cl 0.75786(14) 0.40175(8) 0.08599(7) 0.0385(2) Uani 1 1 d . . . . .
Cl4 Cl 1.04077(14) 0.85012(7) 0.55470(8) 0.0393(3) Uani 1 1 d . . . . .
Cl2 Cl 0.72233(15) 0.54952(8) 0.87824(7) 0.0406(3) Uani 1 1 d . . . . .
Cl3 Cl 0.44853(15) 0.09436(8) 0.40739(9) 0.0427(3) Uani 1 1 d . . . . .
O5 O 0.7583(4) 0.4497(2) 0.3294(2) 0.0333(6) Uani 1 1 d . . . . .
O2 O 0.7470(5) 0.4936(2) 0.6395(2) 0.0396(7) Uani 1 1 d . . . . .
O6 O 0.6150(4) 0.3282(2) 0.4582(2) 0.0377(6) Uani 1 1 d . . . . .
O1 O 0.8983(4) 0.6114(2) 0.5096(2) 0.0353(6) Uani 1 1 d . . . . .
O8 O 0.5888(4) 0.1698(2) 0.0347(2) 0.0405(6) Uani 1 1 d . . . . .
O7 O 0.4775(4) 0.0394(2) 0.1689(2) 0.0416(7) Uani 1 1 d . . . . .
O9 O 0.2382(4) 0.0273(3) -0.0294(3) 0.0493(8) Uani 1 1 d . . . . .
H9A H 0.198842 0.057331 0.029032 0.074 Uiso 1 1 d DR U . . .
H9B H 0.169033 -0.033377 -0.046420 0.074 Uiso 1 1 d DR U . . .
O3 O 1.0335(5) 0.9052(2) 0.7940(2) 0.0451(7) Uani 1 1 d . . . . .
O4 O 0.8623(5) 0.7849(2) 0.9265(2) 0.0481(8) Uani 1 1 d . . . . .
N1 N 0.2937(5) 0.2564(3) 0.7456(3) 0.0339(7) Uani 1 1 d . . . . .
C7 C 0.6840(5) 0.3559(3) 0.2834(3) 0.0282(7) Uani 1 1 d . . . . .
C12 C 0.6741(5) 0.3182(3) 0.1731(3) 0.0303(7) Uani 1 1 d . . . . .
C8 C 0.6038(5) 0.2839(3) 0.3595(3) 0.0293(7) Uani 1 1 d . . . . .
C9 C 0.5300(5) 0.1779(3) 0.3203(3) 0.0311(7) Uani 1 1 d . . . . .
C11 C 0.6006(5) 0.2110(3) 0.1311(3) 0.0315(7) Uani 1 1 d . . . . .
C4 C 0.8729(5) 0.7418(3) 0.8328(3) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.8917(5) 0.6612(3) 0.6068(3) 0.0287(7) Uani 1 1 d . . . . .
C2 C 0.9536(5) 0.7681(3) 0.6423(3) 0.0297(7) Uani 1 1 d . . . . .
C3 C 0.9596(5) 0.8138(3) 0.7549(3) 0.0307(7) Uani 1 1 d . . . . .
C10 C 0.5307(5) 0.1350(3) 0.2101(3) 0.0308(7) Uani 1 1 d . . . . .
C6 C 0.8120(5) 0.5907(3) 0.6832(3) 0.0290(7) Uani 1 1 d . . . . .
C5 C 0.8106(5) 0.6316(3) 0.7913(3) 0.0307(7) Uani 1 1 d . . . . .
C14 C 0.1136(6) 0.3082(3) 0.7347(3) 0.0380(8) Uani 1 1 d . . . . .
H14A H 0.144939 0.386094 0.739612 0.046 Uiso 1 1 calc R U . . .
H14B H 0.051734 0.281652 0.662525 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2648(7) 0.1353(4) 0.7152(5) 0.0535(11) Uani 1 1 d . . . . .
H16A H 0.189007 0.104924 0.764648 0.080 Uiso 1 1 calc R U . . .
H16B H 0.382849 0.106745 0.718784 0.080 Uiso 1 1 calc R U . . .
H16C H 0.203881 0.116521 0.642735 0.080 Uiso 1 1 calc R U . . .
C17 C 0.4171(7) 0.3010(4) 0.6686(4) 0.0522(11) Uani 1 1 d . . . . .
H17A H 0.351060 0.290938 0.597370 0.078 Uiso 1 1 calc R U . . .
H17B H 0.526148 0.263270 0.666214 0.078 Uiso 1 1 calc R U . . .
H17C H 0.452898 0.377258 0.693062 0.078 Uiso 1 1 calc R U . . .
C13 C -0.0224(7) 0.2899(4) 0.8146(4) 0.0528(11) Uani 1 1 d . . . . .
H13A H -0.107095 0.345491 0.814848 0.063 Uiso 1 1 calc R U . . .
H13B H 0.044895 0.299507 0.886321 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3888(8) 0.2880(5) 0.8584(4) 0.0558(12) Uani 1 1 d . . . . .
H15A H 0.397138 0.365600 0.878742 0.084 Uiso 1 1 calc R U . . .
H15B H 0.511474 0.265278 0.860984 0.084 Uiso 1 1 calc R U . . .
H15C H 0.318837 0.253354 0.907714 0.084 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'
Cu Cu -1.9646 0.5888 '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
O8 Cu2 O8 180.0 2_655 . ?
O7 Cu2 O8 76.55(11) . . ?
O7 Cu2 O8 76.55(11) 2_655 2_655 ?
O7 Cu2 O8 103.45(11) 2_655 . ?
O7 Cu2 O8 103.45(11) . 2_655 ?
O7 Cu2 O7 180.0 2_655 . ?
O9 Cu2 O8 88.40(13) 2_655 . ?
O9 Cu2 O8 91.60(13) 2_655 2_655 ?
O9 Cu2 O8 91.60(13) . . ?
O9 Cu2 O8 88.40(13) . 2_655 ?
O9 Cu2 O7 90.94(13) . 2_655 ?
O9 Cu2 O7 89.06(13) 2_655 2_655 ?
O9 Cu2 O7 89.06(13) . . ?
O9 Cu2 O7 90.94(13) 2_655 . ?
O9 Cu2 O9 180.0 . 2_655 ?
O2 Cu1 O5 174.40(13) . . ?
O2 Cu1 O6 96.07(11) . . ?
O2 Cu1 O1 84.84(11) . . ?
O6 Cu1 O5 84.16(11) . . ?
O1 Cu1 O5 94.61(11) . . ?
O1 Cu1 O6 176.47(13) . . ?
C7 O5 Cu1 112.6(2) . . ?
C6 O2 Cu1 112.5(2) . . ?
C8 O6 Cu1 112.6(2) . . ?
C1 O1 Cu1 111.9(2) . . ?
C11 O8 Cu2 115.7(3) . . ?
C10 O7 Cu2 115.7(3) . . ?
Cu2 O9 H9A 109.9 . . ?
Cu2 O9 H9B 109.8 . . ?
H9A O9 H9B 104.1 . . ?
C16 N1 C14 112.5(3) . . ?
C16 N1 C17 108.0(4) . . ?
C16 N1 C15 110.6(4) . . ?
C17 N1 C14 107.0(3) . . ?
C15 N1 C14 110.3(3) . . ?
C15 N1 C17 108.3(4) . . ?
O5 C7 C12 124.8(3) . . ?
O5 C7 C8 114.8(3) . . ?
C12 C7 C8 120.4(3) . . ?
C7 C12 Cl1 120.4(3) . . ?
C7 C12 C11 120.5(3) . . ?
C11 C12 Cl1 119.1(3) . . ?
O6 C8 C7 115.0(3) . . ?
O6 C8 C9 124.8(3) . . ?
C9 C8 C7 120.2(3) . . ?
C8 C9 Cl3 120.3(3) . . ?
C8 C9 C10 120.4(3) . . ?
C10 C9 Cl3 119.2(3) . . ?
O8 C11 C12 125.1(4) . . ?
O8 C11 C10 115.9(3) . . ?
C12 C11 C10 119.0(3) . . ?
O4 C4 C3 117.6(3) . . ?
O4 C4 C5 124.3(4) . . ?
C5 C4 C3 118.1(3) . . ?
O1 C1 C2 124.8(3) . . ?
O1 C1 C6 114.7(3) . . ?
C2 C1 C6 120.5(3) . . ?
C1 C2 Cl4 120.8(3) . . ?
C1 C2 C3 121.0(3) . . ?
C3 C2 Cl4 118.1(3) . . ?
O3 C3 C4 117.9(3) . . ?
O3 C3 C2 124.0(4) . . ?
C2 C3 C4 118.1(3) . . ?
O7 C10 C9 125.0(4) . . ?
O7 C10 C11 115.8(3) . . ?
C9 C10 C11 119.2(3) . . ?
O2 C6 C1 115.2(3) . . ?
O2 C6 C5 124.3(3) . . ?
C5 C6 C1 120.5(3) . . ?
C4 C5 Cl2 118.5(3) . . ?
C6 C5 Cl2 120.1(3) . . ?
C6 C5 C4 121.4(3) . . ?
N1 C14 H14A 107.9 . . ?
N1 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C13 C14 N1 117.5(3) . . ?
C13 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Br1 C13 H13A 108.4 . . ?
Br1 C13 H13B 108.4 . . ?
C14 C13 Br1 115.4(3) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
Cu2 O8 2.127(3) . ?
Cu2 O8 2.127(3) 2_655 ?
Cu2 O7 2.126(3) . ?
Cu2 O7 2.126(3) 2_655 ?
Cu2 O9 1.977(3) 2_655 ?
Cu2 O9 1.977(3) . ?
Cu1 O5 1.936(2) . ?
Cu1 O2 1.921(3) . ?
Cu1 O6 1.931(3) . ?
Cu1 O1 1.929(3) . ?
Br1 C13 1.934(5) . ?
Cl1 C12 1.728(4) . ?
Cl4 C2 1.729(4) . ?
Cl2 C5 1.726(4) . ?
Cl3 C9 1.722(4) . ?
O5 C7 1.274(4) . ?
O2 C6 1.283(4) . ?
O6 C8 1.270(5) . ?
O1 C1 1.290(4) . ?
O8 C11 1.234(5) . ?
O7 C10 1.241(5) . ?
O9 H9A 0.8570 . ?
O9 H9B 0.8562 . ?
O3 C3 1.226(5) . ?
O4 C4 1.230(5) . ?
N1 C14 1.517(5) . ?
N1 C16 1.495(5) . ?
N1 C17 1.505(5) . ?
N1 C15 1.497(5) . ?
C7 C12 1.385(5) . ?
C7 C8 1.521(5) . ?
C12 C11 1.401(5) . ?
C8 C9 1.381(5) . ?
C9 C10 1.405(5) . ?
C11 C10 1.554(5) . ?
C4 C3 1.556(5) . ?
C4 C5 1.414(5) . ?
C1 C2 1.363(5) . ?
C1 C6 1.510(5) . ?
C2 C3 1.437(5) . ?
C6 C5 1.376(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.494(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O4 0.86 2.07 2.702(4) 130.2 2_666 yes
O9 H9B O3 0.86 2.15 2.725(4) 124.5 1_444 yes
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
Cu2 O8 C11 C12 173.1(3) . . . . ?
Cu2 O8 C11 C10 -5.7(4) . . . . ?
Cu2 O7 C10 C9 -179.2(3) . . . . ?
Cu2 O7 C10 C11 1.4(4) . . . . ?
Cu1 O5 C7 C12 -175.2(3) . . . . ?
Cu1 O5 C7 C8 4.5(4) . . . . ?
Cu1 O2 C6 C1 -2.1(4) . . . . ?
Cu1 O2 C6 C5 177.4(3) . . . . ?
Cu1 O6 C8 C7 -8.3(4) . . . . ?
Cu1 O6 C8 C9 170.2(3) . . . . ?
Cu1 O1 C1 C2 -171.1(3) . . . . ?
Cu1 O1 C1 C6 10.2(4) . . . . ?
Cl1 C12 C11 O8 -0.5(5) . . . . ?
Cl1 C12 C11 C10 178.2(3) . . . . ?
Cl4 C2 C3 O3 -4.9(5) . . . . ?
Cl4 C2 C3 C4 177.2(3) . . . . ?
Cl3 C9 C10 O7 -0.5(5) . . . . ?
Cl3 C9 C10 C11 178.8(3) . . . . ?
O5 C7 C12 Cl1 -2.6(5) . . . . ?
O5 C7 C12 C11 175.7(3) . . . . ?
O5 C7 C8 O6 2.6(5) . . . . ?
O5 C7 C8 C9 -176.0(3) . . . . ?
O2 C6 C5 Cl2 1.6(6) . . . . ?
O2 C6 C5 C4 -175.6(4) . . . . ?
O6 C8 C9 Cl3 -1.3(6) . . . . ?
O6 C8 C9 C10 -177.5(4) . . . . ?
O1 C1 C2 Cl4 2.8(5) . . . . ?
O1 C1 C2 C3 -173.1(3) . . . . ?
O1 C1 C6 O2 -5.7(5) . . . . ?
O1 C1 C6 C5 174.8(3) . . . . ?
O8 C11 C10 O7 3.0(5) . . . . ?
O8 C11 C10 C9 -176.4(3) . . . . ?
O4 C4 C3 O3 8.9(5) . . . . ?
O4 C4 C3 C2 -173.0(4) . . . . ?
O4 C4 C5 Cl2 -2.8(6) . . . . ?
O4 C4 C5 C6 174.4(4) . . . . ?
N1 C14 C13 Br1 -77.6(5) . . . . ?
C7 C12 C11 O8 -178.8(4) . . . . ?
C7 C12 C11 C10 -0.1(5) . . . . ?
C7 C8 C9 Cl3 177.1(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C12 C7 C8 O6 -177.7(3) . . . . ?
C12 C7 C8 C9 3.8(5) . . . . ?
C12 C11 C10 O7 -175.9(3) . . . . ?
C12 C11 C10 C9 4.7(5) . . . . ?
C8 C7 C12 Cl1 177.7(3) . . . . ?
C8 C7 C12 C11 -4.0(5) . . . . ?
C8 C9 C10 O7 175.7(4) . . . . ?
C8 C9 C10 C11 -5.0(5) . . . . ?
C1 C2 C3 O3 171.1(4) . . . . ?
C1 C2 C3 C4 -6.8(5) . . . . ?
C1 C6 C5 Cl2 -179.0(3) . . . . ?
C1 C6 C5 C4 3.8(6) . . . . ?
C2 C1 C6 O2 175.6(3) . . . . ?
C2 C1 C6 C5 -3.8(5) . . . . ?
C3 C4 C5 Cl2 177.6(3) . . . . ?
C3 C4 C5 C6 -5.2(5) . . . . ?
C6 C1 C2 Cl4 -178.7(3) . . . . ?
C6 C1 C2 C3 5.5(5) . . . . ?
C5 C4 C3 O3 -171.5(4) . . . . ?
C5 C4 C3 C2 6.6(5) . . . . ?
C16 N1 C14 C13 70.3(5) . . . . ?
C17 N1 C14 C13 -171.2(4) . . . . ?
C15 N1 C14 C13 -53.6(5) . . . . ?
