#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:08:42 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/48/7134898.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_7134898
loop_
_publ_author_name
'Xie, Xin-Ling'
'Chen, Feng'
'Wang, Wen-Wen'
'Lyu, Lei-Yan'
'Sun, Meng-Jiao'
'Zhang, Teng'
'Cao, Rong'
_publ_section_title
;
 Copper-based homometallic and heterometallic binuclear complexes for
 electrocatalytic CO₂ reduction.
;
_journal_issue                   71
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13485
_journal_page_last               13488
_journal_paper_doi               10.1039/d5cc04378f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '2(C12 H15 Cu N2 O2), 2(Cl O4)'
_chemical_formula_sum            'C24 H30 Cl2 Cu2 N4 O12'
_chemical_formula_weight         764.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-07-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2025-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.507(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4287(2)
_cell_length_b                   12.34880(10)
_cell_length_c                   14.3680(2)
_cell_measurement_reflns_used    17368
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.4740
_cell_measurement_theta_min      2.4190
_cell_volume                     2808.80(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00 146.00   0.50    0.88    --   73.43  38.00-150.00  172
  2  ω     59.00 145.00   0.50    0.88    --   73.43  57.00   0.00  172
  3  ω     61.00 145.00   0.50    0.88    --   73.43  37.00 111.00  168
  4  ω     79.00 105.00   0.50    0.88    --   73.43-125.00 150.00   52
  5  ω     21.00 110.00   0.50    0.88    --   73.43-125.00  90.00  178
  6  ω     20.00 109.00   0.50    0.88    --   73.43-125.00 -60.00  178
  7  ω      2.00 105.00   0.50    0.88    --   73.43 -99.00 -60.00  206
  8  ω     60.00  88.00   0.50    0.88    --   73.43 -77.00 -30.00   56
  9  ω      2.00  36.00   0.50    0.88    --   73.43 -77.00 -30.00   68
 10  ω     21.00  47.00   0.50    0.88    --   73.43 -37.00 -44.00   52
 11  ω     13.00  66.00   0.50    0.88    --   73.43 -38.00-180.00  106
 12  ω    -16.00  72.00   0.50    0.11    --   -0.94  37.00 111.00  176
 13  ω     26.00  70.00   0.50    0.11    --   -0.94  38.00-150.00   88
 14  ω    -17.00  36.00   0.50    0.11    --   -0.94  57.00-180.00  106
 15  ω    -81.00 -16.00   0.50    0.88    --  -75.30  77.00-180.00  130
 16  ω    -91.00 -16.00   0.50    0.88    --  -75.30  57.00-180.00  150
 17  ω    -58.00 -32.00   0.50    0.88    --  -75.30  37.00 111.00   52
 18  ω    -90.00 -13.00   0.50    0.88    --  -75.30  57.00 120.00  154
 19  ω    -74.00 -17.00   0.50    0.11    --   -0.94 -37.00 -44.00  114
 20  ω   -126.00 -95.00   0.50    0.88    --  -75.30 -99.00  90.00   62
 21  ω   -149.00 -60.00   0.50    0.88    --  -75.30 -37.00 -44.00  178
 22  ω    -94.00 -43.00   0.50    0.88    --  -75.30 125.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.710
_diffrn_reflns_theta_min         2.427
_exptl_absorpt_coefficient_mu    9.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0811
_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)+(0.0316P)²+27.5394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5027
_reflns_number_total             6370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc04378f2.cif
_cod_data_source_block           sd-re-cu-co-1
_cod_depositor_comments
'Adding full bibliography for 7134898--7134901.cif.'
_cod_original_cell_volume        2808.79(6)
_cod_database_code               7134898
_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   0.442
_shelx_estimated_absorpt_t_min   0.096
_olex2_refinement_description
;
1. 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,H) groups
2. Restrained distances
 O11-H11A = O11-H11B
 0.9 with sigma of 0.02
 O12-H12A = O12-H12B
 0.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C14(H14), C16(H16), C17(H17)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C20(H20A,H20B,H20C)
;
_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
;
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.93491(6) 0.90823(7) 0.96377(6) 0.0189(2) Uani 1 1 d . . . . .
Cu2 Cu 0.46108(6) 0.38559(7) 0.48022(8) 0.0273(3) Uani 1 1 d . . . . .
Cl2 Cl 0.90225(11) 0.94150(12) 0.68116(12) 0.0298(4) Uani 1 1 d . . . . .
Cl1 Cl 0.48530(12) 0.37709(14) 0.22693(14) 0.0389(4) Uani 1 1 d . . . . .
O1 O 0.9422(2) 1.0655(3) 0.9887(3) 0.0170(8) Uani 1 1 d . . . . .
O2 O 0.4297(3) 0.5407(3) 0.4718(3) 0.0264(10) Uani 1 1 d . . . . .
O3 O 0.8889(3) 0.8267(4) 0.6875(4) 0.0345(12) Uani 1 1 d . . . . .
O4 O 0.9379(4) 0.9818(4) 0.7768(4) 0.0405(13) Uani 1 1 d . . . . .
N1 N 1.0488(3) 1.2461(4) 1.0611(4) 0.0223(11) Uani 1 1 d . . . . .
N2 N 0.8135(3) 0.9128(4) 0.9080(4) 0.0245(12) Uani 1 1 d . . . . .
N3 N 0.4863(3) 0.7579(4) 0.5139(4) 0.0246(12) Uani 1 1 d . . . . .
N4 N 0.3445(4) 0.3396(4) 0.4259(4) 0.0298(13) Uani 1 1 d . . . . .
C1 C 0.8824(4) 1.1395(5) 0.9584(4) 0.0186(12) Uani 1 1 d . . . . .
C2 C 0.7983(4) 1.1100(5) 0.9097(4) 0.0213(12) Uani 1 1 d . . . . .
C3 C 0.3456(4) 0.6987(5) 0.4202(4) 0.0216(13) Uani 1 1 d . . . . .
C4 C 0.8338(4) 1.3274(5) 0.9425(5) 0.0236(13) Uani 1 1 d . . . . .
H4 H 0.846468 1.401852 0.955490 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9796(4) 1.2953(5) 1.0275(5) 0.0226(13) Uani 1 1 d . . . . .
H5 H 0.980936 1.371292 1.037992 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2666(4) 0.7426(5) 0.3728(4) 0.0238(13) Uani 1 1 d . . . . .
H6 H 0.261353 0.819131 0.367903 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8992(4) 1.2513(5) 0.9755(4) 0.0213(13) Uani 1 1 d . . . . .
O5 O 0.4634(4) 0.4337(5) 0.3032(4) 0.0554(16) Uani 1 1 d . . . . .
O6 O 0.5204(4) 0.2742(5) 0.2618(5) 0.0594(17) Uani 1 1 d . . . . .
O7 O 0.9582(5) 0.9597(5) 0.6236(5) 0.0630(19) Uani 1 1 d . . . . .
O8 O 0.8232(4) 0.9922(5) 0.6407(6) 0.072(2) Uani 1 1 d . . . . .
O9 O 0.5484(5) 0.4357(5) 0.1970(5) 0.0682(19) Uani 1 1 d . . . . .
O10 O 0.4113(4) 0.3619(6) 0.1497(5) 0.068(2) Uani 1 1 d . . . . .
C8 C 0.3562(4) 0.5844(5) 0.4272(5) 0.0217(13) Uani 1 1 d . . . . .
C9 C 0.2837(4) 0.5199(5) 0.3875(5) 0.0239(13) Uani 1 1 d . . . . .
C10 C 0.4106(4) 0.7749(5) 0.4663(5) 0.0258(14) Uani 1 1 d . . . . .
H10 H 0.394095 0.848871 0.459932 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7365(4) 1.1909(5) 0.8781(5) 0.0237(13) Uani 1 1 d . . . . .
H11 H 0.680668 1.169391 0.845199 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1962(4) 0.6803(5) 0.3329(5) 0.0252(14) Uani 1 1 d . . . . .
C13 C 0.7535(4) 1.3003(5) 0.8931(5) 0.0277(15) Uani 1 1 d . . . . .
C14 C 0.2065(4) 0.5688(5) 0.3418(5) 0.0239(13) Uani 1 1 d . . . . .
H14 H 0.159091 0.523676 0.315634 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1120(4) 0.7297(6) 0.2833(5) 0.0306(15) Uani 1 1 d . . . . .
H15A H 0.112359 0.806758 0.299845 0.046 Uiso 1 1 calc R U . . .
H15B H 0.067305 0.692743 0.304487 0.046 Uiso 1 1 calc R U . . .
H15C H 0.101534 0.721914 0.213191 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7700(4) 0.9998(5) 0.8899(5) 0.0240(13) Uani 1 1 d . . . . .
H16 H 0.711514 0.990641 0.859428 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2824(4) 0.4029(5) 0.3917(5) 0.0274(14) Uani 1 1 d . . . . .
H17 H 0.229120 0.369365 0.366044 0.033 Uiso 1 1 calc R U . . .
C18 C 1.1184(5) 1.3173(6) 1.1127(5) 0.0336(16) Uani 1 1 d . . . . .
H18A H 1.103417 1.393720 1.095306 0.040 Uiso 1 1 calc R U . . .
H18B H 1.126885 1.309431 1.183238 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5310(5) 0.8589(6) 0.5575(6) 0.0386(18) Uani 1 1 d . . . . .
H19A H 0.495831 0.896740 0.593429 0.046 Uiso 1 1 calc R U . . .
H19B H 0.536862 0.907405 0.504754 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6862(5) 1.3849(6) 0.8576(6) 0.0356(17) Uani 1 1 d . . . . .
H20A H 0.690487 1.413457 0.795437 0.053 Uiso 1 1 calc R U . . .
H20B H 0.693961 1.443943 0.904688 0.053 Uiso 1 1 calc R U . . .
H20C H 0.630381 1.352180 0.849495 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6169(5) 0.8394(6) 0.6244(6) 0.0416(19) Uani 1 1 d . . . . .
H21A H 0.643090 0.910031 0.647630 0.050 Uiso 1 1 calc R U . . .
H21B H 0.610654 0.798317 0.681269 0.050 Uiso 1 1 calc R U . . .
C22 C 1.2364(5) 1.1876(6) 1.1294(7) 0.046(2) Uani 1 1 d . . . . .
H22A H 1.245847 1.190335 1.200400 0.056 Uiso 1 1 calc R U . . .
H22B H 1.292421 1.181789 1.116333 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6743(5) 0.7782(6) 0.5780(6) 0.0413(19) Uani 1 1 d . . . . .
H23A H 0.667499 0.805848 0.511641 0.050 Uiso 1 1 calc R U . . .
H23B H 0.733721 0.790203 0.615114 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1969(5) 1.2902(7) 1.0881(7) 0.050(2) Uani 1 1 d . . . . .
H24A H 1.237921 1.349594 1.110440 0.060 Uiso 1 1 calc R U . . .
H24B H 1.185031 1.286181 1.016874 0.060 Uiso 1 1 calc R U . . .
O11 O 0.9333(3) 0.8741(3) 1.1256(3) 0.0239(9) Uani 1 1 d D . . . .
H11A H 0.936(5) 0.805(2) 1.143(5) 0.036 Uiso 1 1 d D U . . .
H11B H 0.975(3) 0.916(5) 1.160(5) 0.036 Uiso 1 1 d D U . . .
O12 O 0.4374(3) 0.3864(5) 0.6321(4) 0.0422(13) Uani 1 1 d D . . . .
H12A H 0.470(5) 0.444(5) 0.657(7) 0.063 Uiso 1 1 d D U . . .
H12B H 0.464(6) 0.327(5) 0.663(6) 0.063 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 O1 76.63(18) . 3_777 ?
O1 Cu1 O11 90.73(16) . . ?
O1 Cu1 O11 88.19(16) 3_777 . ?
N1 Cu1 O1 92.63(19) 3_777 3_777 ?
N1 Cu1 O1 168.69(19) 3_777 . ?
N1 Cu1 O11 92.50(18) 3_777 . ?
N2 Cu1 O1 168.29(19) . 3_777 ?
N2 Cu1 O1 92.99(19) . . ?
N2 Cu1 N1 97.3(2) . 3_777 ?
N2 Cu1 O11 97.5(2) . . ?
O2 Cu2 O2 76.8(2) 3_666 . ?
O2 Cu2 O12 86.9(2) . . ?
O2 Cu2 O12 92.0(2) 3_666 . ?
N3 Cu2 O2 168.7(2) 3_666 . ?
N3 Cu2 O2 93.0(2) 3_666 3_666 ?
N3 Cu2 O12 98.4(2) 3_666 . ?
N4 Cu2 O2 169.3(2) . 3_666 ?
N4 Cu2 O2 92.6(2) . . ?
N4 Cu2 N3 97.4(2) . 3_666 ?
N4 Cu2 O12 89.1(2) . . ?
O4 Cl2 O3 108.2(3) . . ?
O7 Cl2 O3 109.1(3) . . ?
O7 Cl2 O4 110.2(4) . . ?
O7 Cl2 O8 111.0(5) . . ?
O8 Cl2 O3 108.8(4) . . ?
O8 Cl2 O4 109.5(4) . . ?
O5 Cl1 O6 109.1(4) . . ?
O9 Cl1 O5 109.7(4) . . ?
O9 Cl1 O6 107.5(4) . . ?
O10 Cl1 O5 109.0(4) . . ?
O10 Cl1 O6 109.7(4) . . ?
O10 Cl1 O9 111.8(5) . . ?
Cu1 O1 Cu1 103.37(18) . 3_777 ?
C1 O1 Cu1 126.8(4) . 3_777 ?
C1 O1 Cu1 127.9(4) . . ?
Cu2 O2 Cu2 103.2(2) 3_666 . ?
C8 O2 Cu2 127.9(4) . . ?
C8 O2 Cu2 127.7(4) . 3_666 ?
C5 N1 Cu1 123.1(4) . 3_777 ?
C5 N1 C18 113.7(5) . . ?
C18 N1 Cu1 122.9(4) . 3_777 ?
C16 N2 Cu1 124.4(4) . . ?
C16 N2 C22 113.5(5) . 3_777 ?
C22 N2 Cu1 121.7(4) 3_777 . ?
C10 N3 Cu2 122.0(4) . 3_666 ?
C10 N3 C19 112.9(5) . . ?
C19 N3 Cu2 124.9(4) . 3_666 ?
C17 N4 Cu2 125.0(5) . . ?
C17 N4 C23 116.7(6) . 3_666 ?
C23 N4 Cu2 118.2(5) 3_666 . ?
O1 C1 C2 121.5(5) . . ?
O1 C1 C7 121.4(6) . . ?
C7 C1 C2 117.0(5) . . ?
C1 C2 C16 124.0(5) . . ?
C11 C2 C1 119.9(6) . . ?
C11 C2 C16 116.0(6) . . ?
C6 C3 C8 119.9(6) . . ?
C6 C3 C10 116.4(6) . . ?
C8 C3 C10 123.5(6) . . ?
C7 C4 H4 118.1 . . ?
C13 C4 H4 118.1 . . ?
C13 C4 C7 123.8(6) . . ?
N1 C5 H5 115.7 . . ?
N1 C5 C7 128.6(6) . . ?
C7 C5 H5 115.7 . . ?
C3 C6 H6 118.3 . . ?
C12 C6 C3 123.4(6) . . ?
C12 C6 H6 118.3 . . ?
C1 C7 C5 124.6(6) . . ?
C4 C7 C1 119.7(6) . . ?
C4 C7 C5 115.7(6) . . ?
O2 C8 C3 121.3(6) . . ?
O2 C8 C9 121.8(6) . . ?
C9 C8 C3 116.9(6) . . ?
C8 C9 C17 124.3(6) . . ?
C14 C9 C8 120.3(6) . . ?
C14 C9 C17 115.4(6) . . ?
N3 C10 C3 129.7(6) . . ?
N3 C10 H10 115.2 . . ?
C3 C10 H10 115.2 . . ?
C2 C11 H11 118.6 . . ?
C13 C11 C2 122.9(6) . . ?
C13 C11 H11 118.6 . . ?
C6 C12 C14 116.5(6) . . ?
C6 C12 C15 122.2(6) . . ?
C14 C12 C15 121.3(6) . . ?
C4 C13 C11 116.6(6) . . ?
C4 C13 C20 121.8(6) . . ?
C11 C13 C20 121.6(7) . . ?
C9 C14 H14 118.5 . . ?
C12 C14 C9 122.9(6) . . ?
C12 C14 H14 118.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C2 128.3(6) . . ?
N2 C16 H16 115.8 . . ?
C2 C16 H16 115.8 . . ?
N4 C17 C9 127.6(6) . . ?
N4 C17 H17 116.2 . . ?
C9 C17 H17 116.2 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C24 C18 N1 110.8(6) . . ?
C24 C18 H18A 109.5 . . ?
C24 C18 H18B 109.5 . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
N3 C19 C21 114.0(6) . . ?
H19A C19 H19B 107.6 . . ?
C21 C19 H19A 108.7 . . ?
C21 C19 H19B 108.7 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.0 . . ?
C19 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C21 C19 113.1(7) . . ?
C23 C21 H21A 109.0 . . ?
C23 C21 H21B 109.0 . . ?
N2 C22 H22A 108.5 3_777 . ?
N2 C22 H22B 108.5 3_777 . ?
H22A C22 H22B 107.5 . . ?
C24 C22 N2 115.2(7) . 3_777 ?
C24 C22 H22A 108.5 . . ?
C24 C22 H22B 108.5 . . ?
N4 C23 C21 111.2(6) 3_666 . ?
N4 C23 H23A 109.4 3_666 . ?
N4 C23 H23B 109.4 3_666 . ?
C21 C23 H23A 109.4 . . ?
C21 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C18 C24 C22 114.9(8) . . ?
C18 C24 H24A 108.6 . . ?
C18 C24 H24B 108.6 . . ?
C22 C24 H24A 108.5 . . ?
C22 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
Cu1 O11 H11A 116(5) . . ?
Cu1 O11 H11B 103(5) . . ?
H11A O11 H11B 115(7) . . ?
Cu2 O12 H12A 98(6) . . ?
Cu2 O12 H12B 106(6) . . ?
H12A O12 H12B 107(9) . . ?
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 1.977(4) 3_777 ?
Cu1 O1 1.973(4) . ?
Cu1 N1 1.970(5) 3_777 ?
Cu1 N2 1.942(5) . ?
Cu1 O11 2.371(5) . ?
Cu2 O2 1.965(4) 3_666 ?
Cu2 O2 1.979(4) . ?
Cu2 N3 1.964(5) 3_666 ?
Cu2 N4 1.949(6) . ?
Cu2 O12 2.317(6) . ?
Cl2 O3 1.442(5) . ?
Cl2 O4 1.431(5) . ?
Cl2 O7 1.409(6) . ?
Cl2 O8 1.419(6) . ?
Cl1 O5 1.425(6) . ?
Cl1 O6 1.429(6) . ?
Cl1 O9 1.422(7) . ?
Cl1 O10 1.422(7) . ?
O1 C1 1.328(7) . ?
O2 C8 1.321(8) . ?
N1 C5 1.265(8) . ?
N1 C18 1.476(8) . ?
N2 C16 1.277(8) . ?
N2 C22 1.504(9) 3_777 ?
N3 C10 1.266(8) . ?
N3 C19 1.497(9) . ?
N4 C17 1.275(9) . ?
N4 C23 1.485(8) 3_666 ?
C1 C2 1.419(9) . ?
C1 C7 1.416(8) . ?
C2 C11 1.410(8) . ?
C2 C16 1.442(9) . ?
C3 C6 1.402(9) . ?
C3 C8 1.423(8) . ?
C3 C10 1.445(9) . ?
C4 H4 0.9500 . ?
C4 C7 1.411(9) . ?
C4 C13 1.361(10) . ?
C5 H5 0.9500 . ?
C5 C7 1.440(9) . ?
C6 H6 0.9500 . ?
C6 C12 1.380(9) . ?
C8 C9 1.420(9) . ?
C9 C14 1.399(9) . ?
C9 C17 1.447(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C13 1.385(9) . ?
C12 C14 1.389(9) . ?
C12 C15 1.506(9) . ?
C13 C20 1.507(9) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C24 1.464(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C21 1.499(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C23 1.498(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C24 1.474(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O11 H11A 0.88(2) . ?
O11 H11B 0.89(2) . ?
O12 H12A 0.91(2) . ?
O12 H12B 0.91(2) . ?
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
C5 H5 O7 0.95 2.50 3.383(8) 154.5 4_586 yes
C18 H18B O3 0.99 2.57 3.406(9) 142.3 3_777 yes
C19 H19A O9 0.99 2.56 3.198(10) 122.1 4_576 yes
C19 H19B O10 0.99 2.64 3.356(12) 129.2 2_655 yes
C21 H21B O6 0.99 2.65 3.420(11) 134.3 3_666 yes
C22 H22B O12 0.99 2.48 3.416(10) 157.9 4_676 yes
C23 H23A O10 0.99 2.43 3.360(11) 155.4 2_655 yes
C23 H23B O3 0.99 2.52 3.506(9) 172.0 . yes
O11 H11A O3 0.88(2) 1.98(4) 2.796(6) 153(7) 4_576 yes
O11 H11B O4 0.89(2) 1.95(2) 2.832(7) 174(7) 3_777 yes
O12 H12A Cl1 0.91(2) 2.75(5) 3.587(6) 154(8) 3_666 yes
O12 H12A O5 0.91(2) 1.86(2) 2.766(8) 175(9) 3_666 yes
O12 H12A O9 0.91(2) 2.66(8) 3.256(9) 124(7) 3_666 yes
O12 H12B Cl1 0.91(2) 2.67(4) 3.534(6) 159(8) 4_566 yes
O12 H12B O6 0.91(2) 1.93(4) 2.812(9) 163(9) 4_566 yes
O12 H12B O10 0.91(2) 2.47(8) 3.116(9) 128(8) 4_566 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
Cu1 O1 C1 C2 7.0(7) . . . . ?
Cu1 O1 C1 C2 168.3(4) 3_777 . . . ?
Cu1 O1 C1 C7 -174.7(4) . . . . ?
Cu1 O1 C1 C7 -13.3(7) 3_777 . . . ?
Cu1 N1 C5 C7 6.9(9) 3_777 . . . ?
Cu1 N1 C18 C24 36.6(8) 3_777 . . . ?
Cu1 N2 C16 C2 -3.2(10) . . . . ?
Cu2 O2 C8 C3 -9.0(8) 3_666 . . . ?
Cu2 O2 C8 C3 -174.2(4) . . . . ?
Cu2 O2 C8 C9 173.4(4) 3_666 . . . ?
Cu2 O2 C8 C9 8.3(8) . . . . ?
Cu2 N3 C10 C3 9.3(10) 3_666 . . . ?
Cu2 N3 C19 C21 -11.7(9) 3_666 . . . ?
Cu2 N4 C17 C9 -1.5(11) . . . . ?
O1 C1 C2 C11 -179.8(5) . . . . ?
O1 C1 C2 C16 0.8(9) . . . . ?
O1 C1 C7 C4 -179.7(5) . . . . ?
O1 C1 C7 C5 -1.3(9) . . . . ?
O2 C8 C9 C14 179.2(6) . . . . ?
O2 C8 C9 C17 0.2(10) . . . . ?
N1 C5 C7 C1 4.7(10) . . . . ?
N1 C5 C7 C4 -176.9(6) . . . . ?
N1 C18 C24 C22 -72.1(9) . . . . ?
N2 C22 C24 C18 66.0(10) 3_777 . . . ?
N3 C19 C21 C23 56.1(9) . . . . ?
C1 C2 C11 C13 -0.5(9) . . . . ?
C1 C2 C16 N2 -2.9(11) . . . . ?
C2 C1 C7 C4 -1.3(8) . . . . ?
C2 C1 C7 C5 177.1(5) . . . . ?
C2 C11 C13 C4 -1.4(9) . . . . ?
C2 C11 C13 C20 179.3(6) . . . . ?
C3 C6 C12 C14 0.1(9) . . . . ?
C3 C6 C12 C15 179.4(6) . . . . ?
C3 C8 C9 C14 1.5(9) . . . . ?
C3 C8 C9 C17 -177.4(6) . . . . ?
C5 N1 C18 C24 -137.8(7) . . . . ?
C6 C3 C8 O2 -179.7(5) . . . . ?
C6 C3 C8 C9 -2.0(9) . . . . ?
C6 C3 C10 N3 179.5(6) . . . . ?
C6 C12 C14 C9 -0.6(9) . . . . ?
C7 C1 C2 C11 1.8(8) . . . . ?
C7 C1 C2 C16 -177.6(6) . . . . ?
C7 C4 C13 C11 2.0(9) . . . . ?
C7 C4 C13 C20 -178.7(6) . . . . ?
C8 C3 C6 C12 1.2(9) . . . . ?
C8 C3 C10 N3 4.5(11) . . . . ?
C8 C9 C14 C12 -0.2(10) . . . . ?
C8 C9 C17 N4 -3.8(11) . . . . ?
C10 N3 C19 C21 172.6(7) . . . . ?
C10 C3 C6 C12 -174.0(6) . . . . ?
C10 C3 C8 O2 -4.8(9) . . . . ?
C10 C3 C8 C9 172.9(6) . . . . ?
C11 C2 C16 N2 177.7(7) . . . . ?
C13 C4 C7 C1 -0.7(9) . . . . ?
C13 C4 C7 C5 -179.2(6) . . . . ?
C14 C9 C17 N4 177.1(7) . . . . ?
C15 C12 C14 C9 -179.9(6) . . . . ?
C16 C2 C11 C13 179.0(6) . . . . ?
C17 C9 C14 C12 178.8(6) . . . . ?
C18 N1 C5 C7 -178.6(6) . . . . ?
C19 N3 C10 C3 -174.8(7) . . . . ?
C19 C21 C23 N4 -79.3(9) . . . 3_666 ?
C22 N2 C16 C2 -175.8(7) 3_777 . . . ?
C23 N4 C17 C9 179.5(7) 3_666 . . . ?
