#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:59:59 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293847 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/63/7716362.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_7716362
loop_
_publ_author_name
'Jana, Narayan Ch'
'Sun, Yu-Chen'
'Herchel, Radovan'
'Nandy, Rakhi'
'Brandão, Paula'
'Bagh, Bidraha'
'Wang, Xin-Yi'
'Panja, Anangamohan'
_publ_section_title
;
 Chemical fixation of atmospheric CO₂ in
 tricopper(II)-carbonato complexes with tetradentate N-donor ligands:
 reactive intermediates, probable mechanisms, and catalytic and
 magneto-structural studies.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11514
_journal_page_last               11530
_journal_paper_doi               10.1039/d4dt00503a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C30 H54 Cl2 Cu2 N10 O12'
_chemical_formula_weight         944.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.676(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1603(10)
_cell_length_b                   14.4352(12)
_cell_length_c                   23.543(2)
_cell_measurement_reflns_used    493
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.90
_cell_volume                     4015.5(6)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46611
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         1.668
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      Infinity
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+10.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5673
_reflns_number_total             8224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00503a2.cif
_cod_data_source_block           complex-2I
_cod_depositor_comments
'Adding full bibliography for 7716361--7716364.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716362
_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_min   0.719
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.67755(4) 0.45986(3) 0.33796(2) 0.02539(14) Uani 1 1 d . . . . .
Cu2 Cu 0.31449(4) 0.51219(4) 0.16469(2) 0.02735(15) Uani 1 1 d . . . . .
O1 O 0.5383(3) 0.5154(2) 0.24237(13) 0.0351(8) Uani 1 1 d . . . . .
O2 O 0.5279(2) 0.40027(19) 0.30416(13) 0.0282(7) Uani 1 1 d . . . . .
O3 O 0.3822(2) 0.4281(2) 0.22904(14) 0.0321(7) Uani 1 1 d . . . . .
N1A N 0.6004(3) 0.5440(2) 0.38550(15) 0.0270(8) Uani 1 1 d . . . . .
N2A N 0.5107(3) 0.6785(3) 0.44614(18) 0.0380(10) Uani 1 1 d . . . . .
N3A N 0.7882(3) 0.5683(2) 0.35261(15) 0.0267(8) Uani 1 1 d . . . . .
N4A N 0.7445(3) 0.3949(3) 0.27756(16) 0.0324(9) Uani 1 1 d D . . . .
N5A N 0.7508(3) 0.3570(3) 0.40873(16) 0.0313(9) Uani 1 1 d . . . . .
N1B N 0.2243(3) 0.5700(3) 0.21825(16) 0.0291(8) Uani 1 1 d . . . . .
N2B N 0.1027(4) 0.6729(3) 0.2823(2) 0.0445(11) Uani 1 1 d . . . . .
N3B N 0.2518(3) 0.6266(3) 0.11829(17) 0.0340(9) Uani 1 1 d . . . . .
N4B N 0.43586(2) 0.48601(2) 0.12103(2) 0.0381(10) Uani 1 1 d D . . . .
N5B N 0.1909(3) 0.4059(3) 0.11778(19) 0.0436(11) Uani 1 1 d . . . . .
C1 C 0.4830(4) 0.4492(3) 0.25819(19) 0.0273(10) Uani 1 1 d . . . . .
C2A C 0.5016(4) 0.5318(3) 0.3999(2) 0.0330(10) Uani 1 1 d . . . . .
H2A H 0.460282 0.476200 0.389083 0.040 Uiso 1 1 calc R U . . .
C3A C 0.4590(4) 0.5989(4) 0.4303(2) 0.0395(12) Uani 1 1 d . . . . .
H3A H 0.389073 0.587384 0.440448 0.047 Uiso 1 1 calc R U . . .
C4A C 0.6082(4) 0.6908(3) 0.4316(2) 0.0347(11) Uani 1 1 d . . . . .
H4A H 0.647835 0.747294 0.442077 0.042 Uiso 1 1 calc R U . . .
C5A C 0.6550(4) 0.6249(3) 0.40169(18) 0.0278(10) Uani 1 1 d . . . . .
C6A C 0.7631(4) 0.6350(3) 0.38345(19) 0.0301(10) Uani 1 1 d . . . . .
C7A C 0.8322(5) 0.7203(4) 0.4008(2) 0.0459(13) Uani 1 1 d . . . . .
H7A1 H 0.909091 0.709998 0.395963 0.069 Uiso 1 1 calc R U . . .
H7A2 H 0.835211 0.734749 0.441855 0.069 Uiso 1 1 calc R U . . .
H7A3 H 0.797667 0.772203 0.376129 0.069 Uiso 1 1 calc R U . . .
C8A C 0.8905(4) 0.5721(4) 0.3301(2) 0.0379(11) Uani 1 1 d . . . . .
H8A1 H 0.953356 0.540873 0.357910 0.046 Uiso 1 1 calc R U . . .
H8A2 H 0.912296 0.637589 0.326662 0.046 Uiso 1 1 calc R U . . .
C9A C 0.8719(4) 0.5255(4) 0.2705(2) 0.0407(12) Uani 1 1 d . . . . .
H9A1 H 0.802894 0.551819 0.244544 0.049 Uiso 1 1 calc R U . . .
H9A2 H 0.936571 0.540564 0.253360 0.049 Uiso 1 1 calc R U . . .
C10A C 0.8595(4) 0.4223(4) 0.2718(2) 0.0403(12) Uani 1 1 d . . . . .
H10A H 0.873380 0.395589 0.235393 0.048 Uiso 1 1 calc R U . . .
H10B H 0.916974 0.396704 0.305128 0.048 Uiso 1 1 calc R U . . .
C11A C 0.7304(4) 0.2924(3) 0.2766(2) 0.0417(12) Uani 1 1 d . . . . .
H11A H 0.759622 0.266689 0.244055 0.050 Uiso 1 1 calc R U . . .
H11B H 0.648688 0.277651 0.268806 0.050 Uiso 1 1 calc R U . . .
C12A C 0.7906(5) 0.2456(3) 0.3329(2) 0.0452(13) Uani 1 1 d . . . . .
H12A H 0.792125 0.178050 0.325755 0.054 Uiso 1 1 calc R U . . .
H12B H 0.869990 0.267455 0.343297 0.054 Uiso 1 1 calc R U . . .
C13A C 0.7395(5) 0.2615(3) 0.3847(2) 0.0427(12) Uani 1 1 d . . . . .
H13A H 0.658026 0.245764 0.372980 0.051 Uiso 1 1 calc R U . . .
H13B H 0.775509 0.218218 0.416235 0.051 Uiso 1 1 calc R U . . .
C14A C 0.6878(4) 0.3604(3) 0.4552(2) 0.0374(11) Uani 1 1 d . . . . .
H14A H 0.716773 0.312619 0.484494 0.056 Uiso 1 1 calc R U . . .
H14B H 0.607197 0.349431 0.438144 0.056 Uiso 1 1 calc R U . . .
H14C H 0.697533 0.421529 0.473893 0.056 Uiso 1 1 calc R U . . .
C15A C 0.8710(4) 0.3777(4) 0.4357(2) 0.0405(12) Uani 1 1 d . . . . .
H15A H 0.877161 0.440094 0.452557 0.061 Uiso 1 1 calc R U . . .
H15B H 0.914898 0.374402 0.405789 0.061 Uiso 1 1 calc R U . . .
H15C H 0.900418 0.332390 0.466504 0.061 Uiso 1 1 calc R U . . .
C2B C 0.2213(4) 0.5458(3) 0.2721(2) 0.0360(11) Uani 1 1 d . . . . .
H2B H 0.261127 0.492192 0.289217 0.043 Uiso 1 1 calc R U . . .
C3B C 0.1614(4) 0.5971(4) 0.3034(2) 0.0449(13) Uani 1 1 d . . . . .
H3B H 0.161650 0.577842 0.341980 0.054 Uiso 1 1 calc R U . . .
C4B C 0.1046(4) 0.6962(3) 0.2283(2) 0.0427(13) Uani 1 1 d . . . . .
H4B H 0.063342 0.749247 0.211412 0.051 Uiso 1 1 calc R U . . .
C5B C 0.1650(4) 0.6458(3) 0.1952(2) 0.0327(10) Uani 1 1 d . . . . .
C6B C 0.1767(4) 0.6713(3) 0.1361(2) 0.0384(12) Uani 1 1 d . . . . .
C7B C 0.1016(6) 0.7449(5) 0.1032(3) 0.074(2) Uani 1 1 d . . . . .
H7B1 H 0.135406 0.770246 0.072685 0.112 Uiso 1 1 calc R U . . .
H7B2 H 0.092604 0.794570 0.130202 0.112 Uiso 1 1 calc R U . . .
H7B3 H 0.027307 0.718379 0.085292 0.112 Uiso 1 1 calc R U . . .
C8B C 0.2814(4) 0.6523(4) 0.0629(2) 0.0445(13) Uani 1 1 d . . . . .
H8B1 H 0.262013 0.718171 0.053852 0.053 Uiso 1 1 calc R U . . .
H8B2 H 0.237099 0.614100 0.030591 0.053 Uiso 1 1 calc R U . . .
C9B C 0.4062(4) 0.6377(4) 0.0678(2) 0.0470(13) Uani 1 1 d . . . . .
H9B1 H 0.427754 0.669940 0.034961 0.056 Uiso 1 1 calc R U . . .
H9B2 H 0.449137 0.666497 0.104562 0.056 Uiso 1 1 calc R U . . .
C10B C 0.4405(5) 0.5375(4) 0.0673(2) 0.0512(15) Uani 1 1 d . . . . .
H10C H 0.390295 0.506553 0.033412 0.061 Uiso 1 1 calc R U . . .
H10D H 0.518696 0.534443 0.061836 0.061 Uiso 1 1 calc R U . . .
C11B C 0.4540(4) 0.3855(4) 0.1130(2) 0.0510(15) Uani 1 1 d . . . . .
H11C H 0.478342 0.356093 0.151988 0.061 Uiso 1 1 calc R U . . .
H11D H 0.515980 0.377849 0.092743 0.061 Uiso 1 1 calc R U . . .
C12B C 0.3502(5) 0.3357(4) 0.0786(3) 0.0643(19) Uani 1 1 d . . . . .
H12C H 0.373720 0.274233 0.066940 0.077 Uiso 1 1 calc R U . . .
H12D H 0.319256 0.371097 0.042320 0.077 Uiso 1 1 calc R U . . .
C13B C 0.2566(5) 0.3216(4) 0.1100(3) 0.0613(18) Uani 1 1 d . . . . .
H13C H 0.203192 0.274966 0.088201 0.074 Uiso 1 1 calc R U . . .
H13D H 0.290179 0.295324 0.149151 0.074 Uiso 1 1 calc R U . . .
C14B C 0.1185(5) 0.4350(4) 0.0606(2) 0.0543(15) Uani 1 1 d . . . . .
H14D H 0.068937 0.383654 0.043535 0.081 Uiso 1 1 calc R U . . .
H14E H 0.166391 0.452434 0.034224 0.081 Uiso 1 1 calc R U . . .
H14F H 0.072303 0.488245 0.066422 0.081 Uiso 1 1 calc R U . . .
C15B C 0.1162(5) 0.3820(4) 0.1569(3) 0.0592(17) Uani 1 1 d . . . . .
H15D H 0.069105 0.435603 0.160818 0.089 Uiso 1 1 calc R U . . .
H15E H 0.162407 0.364731 0.195443 0.089 Uiso 1 1 calc R U . . .
H15F H 0.067529 0.329805 0.140329 0.089 Uiso 1 1 calc R U . . .
H4C H 0.696(3) 0.419(3) 0.2460(14) 0.049(15) Uiso 1 1 d D . . . .
H4D H 0.49215(2) 0.50627(2) 0.15046(2) 0.033(13) Uiso 1 1 d D . . . .
Cl1 Cl 0.82199(11) 0.57143(10) 0.56695(6) 0.0479(3) Uani 1 1 d . . . . .
O101 O 0.8701(4) 0.6161(3) 0.62018(18) 0.0753(13) Uani 1 1 d . . . . .
O102 O 0.8506(4) 0.6217(4) 0.52009(19) 0.0875(16) Uani 1 1 d . . . . .
O103 O 0.7024(3) 0.5660(3) 0.5548(2) 0.0835(15) Uani 1 1 d . . . . .
O104 O 0.8687(4) 0.4810(3) 0.56784(18) 0.0721(13) Uani 1 1 d . . . . .
Cl2 Cl 0.70728(12) 0.99325(9) 0.39528(6) 0.0492(3) Uani 1 1 d . . . . .
O201 O 0.6122(3) 1.0452(3) 0.36425(17) 0.0569(10) Uani 1 1 d . . . . .
O202 O 0.6705(5) 0.9098(3) 0.4163(3) 0.0990(18) Uani 1 1 d . . . . .
O203 O 0.7838(3) 0.9735(3) 0.35835(17) 0.0708(13) Uani 1 1 d . . . . .
O204 O 0.7686(5) 1.0461(3) 0.44420(19) 0.0854(16) Uani 1 1 d . . . . .
O100 O 0.5510(8) 0.6954(4) 0.2748(3) 0.141(3) Uani 1 1 d D . . . .
H100 H 0.554317 0.638443 0.268196 0.169 Uiso 1 1 calc R U . . .
C100 C 0.4588(7) 0.7255(8) 0.2486(5) 0.132(4) Uani 1 1 d D . . . .
H10E H 0.400507 0.704703 0.268201 0.198 Uiso 1 1 calc R U . . .
H10F H 0.441060 0.702584 0.208309 0.198 Uiso 1 1 calc R U . . .
H10G H 0.461138 0.793385 0.248437 0.198 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 0.0033 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'
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'
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'
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
O2 Cu1 N1A 88.92(13) . . ?
O2 Cu1 N4A 90.02(14) . . ?
N1A Cu1 N4A 168.45(15) . . ?
O2 Cu1 N3A 154.05(13) . . ?
N1A Cu1 N3A 79.60(14) . . ?
N4A Cu1 N3A 96.62(15) . . ?
O2 Cu1 N5A 100.02(12) . . ?
N1A Cu1 N5A 98.07(14) . . ?
N4A Cu1 N5A 93.44(15) . . ?
N3A Cu1 N5A 104.56(13) . . ?
O3 Cu2 N4B 93.05(9) . . ?
O3 Cu2 N3B 162.76(14) . . ?
N4B Cu2 N3B 96.02(11) . . ?
O3 Cu2 N1B 87.99(14) . . ?
N4B Cu2 N1B 162.89(11) . . ?
N3B Cu2 N1B 79.08(15) . . ?
O3 Cu2 N5B 93.82(14) . . ?
N4B Cu2 N5B 96.08(12) . . ?
N3B Cu2 N5B 99.74(15) . . ?
N1B Cu2 N5B 100.90(16) . . ?
C1 O2 Cu1 105.1(3) . . ?
C1 O3 Cu2 115.9(3) . . ?
C2A N1A C5A 117.0(4) . . ?
C2A N1A Cu1 128.6(3) . . ?
C5A N1A Cu1 114.4(3) . . ?
C3A N2A C4A 116.1(4) . . ?
C6A N3A C8A 120.8(4) . . ?
C6A N3A Cu1 115.8(3) . . ?
C8A N3A Cu1 123.4(3) . . ?
C11A N4A C10A 111.6(4) . . ?
C11A N4A Cu1 114.0(3) . . ?
C10A N4A Cu1 118.8(3) . . ?
C11A N4A H4C 109(3) . . ?
C10A N4A H4C 105(3) . . ?
Cu1 N4A H4C 96(3) . . ?
C14A N5A C15A 107.9(4) . . ?
C14A N5A C13A 107.3(4) . . ?
C15A N5A C13A 110.1(4) . . ?
C14A N5A Cu1 110.0(3) . . ?
C15A N5A Cu1 111.2(3) . . ?
C13A N5A Cu1 110.2(3) . . ?
C2B N1B C5B 117.8(4) . . ?
C2B N1B Cu2 128.7(3) . . ?
C5B N1B Cu2 113.4(3) . . ?
C4B N2B C3B 115.9(4) . . ?
C6B N3B C8B 120.5(4) . . ?
C6B N3B Cu2 116.5(3) . . ?
C8B N3B Cu2 122.7(3) . . ?
C10B N4B C11B 110.2(3) . . ?
C10B N4B Cu2 121.3(2) . . ?
C11B N4B Cu2 113.2(2) . . ?
C10B N4B H4D 108.6(2) . . ?
C11B N4B H4D 107.83(19) . . ?
Cu2 N4B H4D 93.529(16) . . ?
C15B N5B C14B 108.0(4) . . ?
C15B N5B C13B 108.1(5) . . ?
C14B N5B C13B 110.0(4) . . ?
C15B N5B Cu2 106.9(3) . . ?
C14B N5B Cu2 115.9(3) . . ?
C13B N5B Cu2 107.6(3) . . ?
O1 C1 O3 121.4(4) . . ?
O1 C1 O2 120.3(4) . . ?
O3 C1 O2 118.3(4) . . ?
N1A C2A C3A 120.8(4) . . ?
N1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
N2A C3A C2A 123.1(5) . . ?
N2A C3A H3A 118.5 . . ?
C2A C3A H3A 118.5 . . ?
N2A C4A C5A 122.8(4) . . ?
N2A C4A H4A 118.6 . . ?
C5A C4A H4A 118.6 . . ?
N1A C5A C4A 120.2(4) . . ?
N1A C5A C6A 114.4(4) . . ?
C4A C5A C6A 125.4(4) . . ?
N3A C6A C5A 115.8(4) . . ?
N3A C6A C7A 125.4(4) . . ?
C5A C6A C7A 118.8(4) . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N3A C8A C9A 111.3(4) . . ?
N3A C8A H8A1 109.4 . . ?
C9A C8A H8A1 109.4 . . ?
N3A C8A H8A2 109.4 . . ?
C9A C8A H8A2 109.4 . . ?
H8A1 C8A H8A2 108.0 . . ?
C10A C9A C8A 114.5(4) . . ?
C10A C9A H9A1 108.6 . . ?
C8A C9A H9A1 108.6 . . ?
C10A C9A H9A2 108.6 . . ?
C8A C9A H9A2 108.6 . . ?
H9A1 C9A H9A2 107.6 . . ?
N4A C10A C9A 111.5(4) . . ?
N4A C10A H10A 109.3 . . ?
C9A C10A H10A 109.3 . . ?
N4A C10A H10B 109.3 . . ?
C9A C10A H10B 109.3 . . ?
H10A C10A H10B 108.0 . . ?
N4A C11A C12A 113.6(4) . . ?
N4A C11A H11A 108.8 . . ?
C12A C11A H11A 108.8 . . ?
N4A C11A H11B 108.8 . . ?
C12A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
C13A C12A C11A 115.6(4) . . ?
C13A C12A H12A 108.4 . . ?
C11A C12A H12A 108.4 . . ?
C13A C12A H12B 108.4 . . ?
C11A C12A H12B 108.4 . . ?
H12A C12A H12B 107.4 . . ?
N5A C13A C12A 115.5(4) . . ?
N5A C13A H13A 108.4 . . ?
C12A C13A H13A 108.4 . . ?
N5A C13A H13B 108.4 . . ?
C12A C13A H13B 108.4 . . ?
H13A C13A H13B 107.5 . . ?
N5A C14A H14A 109.5 . . ?
N5A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N5A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N5A C15A H15A 109.5 . . ?
N5A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N5A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N1B C2B C3B 120.7(5) . . ?
N1B C2B H2B 119.7 . . ?
C3B C2B H2B 119.7 . . ?
N2B C3B C2B 123.3(5) . . ?
N2B C3B H3B 118.4 . . ?
C2B C3B H3B 118.4 . . ?
N2B C4B C5B 122.5(5) . . ?
N2B C4B H4B 118.8 . . ?
C5B C4B H4B 118.8 . . ?
N1B C5B C4B 119.8(4) . . ?
N1B C5B C6B 114.8(4) . . ?
C4B C5B C6B 125.3(4) . . ?
N3B C6B C5B 114.9(4) . . ?
N3B C6B C7B 126.3(5) . . ?
C5B C6B C7B 118.8(4) . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N3B C8B C9B 110.3(4) . . ?
N3B C8B H8B1 109.6 . . ?
C9B C8B H8B1 109.6 . . ?
N3B C8B H8B2 109.6 . . ?
C9B C8B H8B2 109.6 . . ?
H8B1 C8B H8B2 108.1 . . ?
C10B C9B C8B 114.2(5) . . ?
C10B C9B H9B1 108.7 . . ?
C8B C9B H9B1 108.7 . . ?
C10B C9B H9B2 108.7 . . ?
C8B C9B H9B2 108.7 . . ?
H9B1 C9B H9B2 107.6 . . ?
N4B C10B C9B 114.2(4) . . ?
N4B C10B H10C 108.7 . . ?
C9B C10B H10C 108.7 . . ?
N4B C10B H10D 108.7 . . ?
C9B C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
N4B C11B C12B 113.8(4) . . ?
N4B C11B H11C 108.8 . . ?
C12B C11B H11C 108.8 . . ?
N4B C11B H11D 108.8 . . ?
C12B C11B H11D 108.8 . . ?
H11C C11B H11D 107.7 . . ?
C11B C12B C13B 115.5(5) . . ?
C11B C12B H12C 108.4 . . ?
C13B C12B H12C 108.4 . . ?
C11B C12B H12D 108.4 . . ?
C13B C12B H12D 108.4 . . ?
H12C C12B H12D 107.5 . . ?
N5B C13B C12B 115.9(5) . . ?
N5B C13B H13C 108.3 . . ?
C12B C13B H13C 108.3 . . ?
N5B C13B H13D 108.3 . . ?
C12B C13B H13D 108.3 . . ?
H13C C13B H13D 107.4 . . ?
N5B C14B H14D 109.5 . . ?
N5B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N5B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N5B C15B H15D 109.5 . . ?
N5B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N5B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O101 Cl1 O103 113.4(3) . . ?
O101 Cl1 O104 109.1(3) . . ?
O103 Cl1 O104 109.8(3) . . ?
O101 Cl1 O102 109.2(3) . . ?
O103 Cl1 O102 107.3(3) . . ?
O104 Cl1 O102 108.0(3) . . ?
O202 Cl2 O201 110.0(3) . . ?
O202 Cl2 O204 108.6(3) . . ?
O201 Cl2 O204 109.6(3) . . ?
O202 Cl2 O203 110.2(3) . . ?
O201 Cl2 O203 110.8(2) . . ?
O204 Cl2 O203 107.6(3) . . ?
C100 O100 H100 109.5 . . ?
O100 C100 H10E 109.5 . . ?
O100 C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O100 C100 H10G 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 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
Cu1 O2 2.000(3) . ?
Cu1 N1A 2.027(4) . ?
Cu1 N4A 2.027(4) . ?
Cu1 N3A 2.040(3) . ?
Cu1 N5A 2.252(4) . ?
Cu2 O3 1.964(3) . ?
Cu2 N4B 2.0237(6) . ?
Cu2 N3B 2.027(4) . ?
Cu2 N1B 2.036(4) . ?
Cu2 N5B 2.247(4) . ?
O1 C1 1.275(5) . ?
O2 C1 1.300(5) . ?
O3 C1 1.292(5) . ?
N1A C2A 1.335(6) . ?
N1A C5A 1.352(5) . ?
N2A C3A 1.320(6) . ?
N2A C4A 1.322(6) . ?
N3A C6A 1.286(6) . ?
N3A C8A 1.465(6) . ?
N4A C11A 1.489(6) . ?
N4A C10A 1.490(6) . ?
N4A H4C 0.899(10) . ?
N5A C14A 1.478(6) . ?
N5A C15A 1.480(6) . ?
N5A C13A 1.483(6) . ?
N1B C2B 1.324(6) . ?
N1B C5B 1.351(5) . ?
N2B C4B 1.319(7) . ?
N2B C3B 1.337(7) . ?
N3B C6B 1.267(6) . ?
N3B C8B 1.480(6) . ?
N4B C10B 1.480(6) . ?
N4B C11B 1.486(5) . ?
N4B H4D 0.90000(5) . ?
N5B C15B 1.480(7) . ?
N5B C14B 1.484(6) . ?
N5B C13B 1.490(7) . ?
C2A C3A 1.377(7) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.484(6) . ?
C6A C7A 1.492(6) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.522(7) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.499(7) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.514(7) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.511(7) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C2B C3B 1.369(7) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.396(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.478(7) . ?
C6B C7B 1.493(7) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C9B 1.510(7) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.505(8) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.511(7) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.512(9) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
Cl1 O101 1.408(4) . ?
Cl1 O103 1.416(4) . ?
Cl1 O104 1.422(5) . ?
Cl1 O102 1.430(4) . ?
Cl2 O202 1.414(4) . ?
Cl2 O201 1.426(4) . ?
Cl2 O204 1.435(4) . ?
Cl2 O203 1.444(4) . ?
O100 C100 1.223(7) . ?
O100 H100 0.8400 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 H10G 0.9800 . ?
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
N4A H4C O1 0.899(10) 2.36(4) 3.002(5) 129(4) . yes
N4A H4C O203 0.899(10) 2.65(4) 3.335(6) 134(4) 2_645 yes
N4B H4D O1 0.9000(1) 2.107(3) 2.866(3) 141.31(9) . yes
C3A H3A O103 0.95 2.49 3.157(7) 127.0 3_666 yes
C4A H4A O202 0.95 2.46 3.291(6) 146.7 . yes
C7A H7A2 O102 0.98 2.43 3.108(7) 125.5 . yes
C8A H8A1 O104 0.99 2.46 3.408(6) 160.2 3_766 yes
C9A H9A1 O203 0.99 2.65 3.262(6) 119.8 2_645 yes
C11A H11A O100 0.99 2.65 3.465(11) 139.4 2_645 yes
C11A H11B O2 0.99 2.56 3.108(6) 114.7 . yes
C13A H13B O204 0.99 2.58 3.394(7) 139.9 1_545 yes
C2B H2B O3 0.95 2.45 2.946(6) 112.2 . yes
C3B H3B O104 0.95 2.39 3.335(7) 170.4 3_666 yes
C4B H4B O2 0.95 2.43 3.358(6) 164.1 2 yes
C7B H7B1 O103 0.98 2.57 3.304(9) 131.9 4_575 yes
C8B H8B2 O202 0.99 2.64 3.512(8) 146.6 4_575 yes
C10B H10C O204 0.99 2.39 3.372(7) 171.3 4_575 yes
C10B H10D O204 0.99 2.63 3.613(8) 172.4 2_645 yes
C11B H11C O3 0.99 2.60 3.118(7) 112.9 . yes
C12B H12D O204 0.99 2.54 3.524(8) 170.7 4_575 yes
C13B H13D N2B 0.99 2.54 3.451(7) 153.6 2_545 yes
O100 H100 O1 0.84 1.87 2.702(7) 169.5 . yes
C3A H3A O103 0.95 2.49 3.157(7) 127.0 3_666 yes
C4A H4A O202 0.95 2.46 3.291(6) 146.7 . yes
C7A H7A2 O102 0.98 2.43 3.108(7) 125.5 . yes
C8A H8A1 O104 0.99 2.46 3.408(6) 160.2 3_766 yes
C9A H9A1 O203 0.99 2.65 3.262(6) 119.8 2_645 yes
C11A H11A O100 0.99 2.65 3.465(11) 139.4 2_645 yes
C11A H11B O2 0.99 2.56 3.108(6) 114.7 . yes
C13A H13B O204 0.99 2.58 3.394(7) 139.9 1_545 yes
C2B H2B O3 0.95 2.45 2.946(6) 112.2 . yes
C3B H3B O104 0.95 2.39 3.335(7) 170.4 3_666 yes
C4B H4B O2 0.95 2.43 3.358(6) 164.1 2 yes
C7B H7B1 O103 0.98 2.57 3.304(9) 131.9 4_575 yes
C8B H8B2 O202 0.99 2.64 3.512(8) 146.6 4_575 yes
C10B H10C O204 0.99 2.39 3.372(7) 171.3 4_575 yes
C10B H10D O204 0.99 2.63 3.613(8) 172.4 2_645 yes
C11B H11C O3 0.99 2.60 3.118(7) 112.9 . yes
C12B H12D O204 0.99 2.54 3.524(8) 170.7 4_575 yes
C13B H13D N2B 0.99 2.54 3.451(7) 153.6 2_545 yes
N4A H4C O1 0.899(10) 2.36(4) 3.002(5) 129(4) . yes
N4A H4C O203 0.899(10) 2.65(4) 3.335(6) 134(4) 2_645 yes
N4B H4D O1 0.9000(1) 2.107(3) 2.866(3) 141.31(9) . yes
O100 H100 O1 0.84 1.87 2.702(7) 169.5 . yes
