#------------------------------------------------------------------------------
#$Date: 2022-10-12 02:02:55 +0300 (Wed, 12 Oct 2022) $
#$Revision: 278535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711459.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_7711459
loop_
_publ_author_name
'Molčanov, Lidija'
'Šenjug, Pavla'
'Barišić, Dario'
'Pajić, Damir'
'Molčanov, Krešimir'
'Jurić, Marijana'
_publ_section_title
;
 Oxalate-based [CuIICrIII] coordination compounds affected by the
 tridentate ligand, simple anion, and reactant ratio: structural and
 magnetic features
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01949C
_journal_year                    2022
_chemical_formula_moiety
'C72 H52 Cr2 Cu4 N12 O28, C42 H22 Cr2 Cu2 N6 O24, 7.36(H2 O), 2'
_chemical_formula_sum            'C115.43 H90.72 Cr4 Cu6 N18 O61.36'
_chemical_formula_weight         3301.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-09-06T16:08:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-09-06 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.093(2)
_cell_angle_beta                 102.941(2)
_cell_angle_gamma                107.378(2)
_cell_formula_units_Z            1
_cell_length_a                   13.8968(3)
_cell_length_b                   14.6704(2)
_cell_length_c                   17.5201(3)
_cell_measurement_reflns_used    20990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.187
_cell_measurement_theta_min      3.698
_cell_volume                     3172.17(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34050
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.322
_diffrn_reflns_theta_min         3.599
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.736
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.74379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         13123
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0771P)²+1.0129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                12294
_reflns_number_total             13123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01949c2.cif
_cod_data_source_block           lidija_p506f
_cod_original_cell_volume        3172.17(11)
_cod_database_code               7711459
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 -0.15679(3) 0.07308(2) 0.61850(2) 0.03828(9) Uani d 1 . . Cu
Cu2 1.06654(3) 1.05047(3) 0.92634(2) 0.04643(10) Uani d 1 . . Cu
Cu3 0.67131(3) 0.41473(2) 0.37666(2) 0.03852(9) Uani d 1 . . Cu
Cr1 0.24068(3) 0.09840(3) 0.71613(2) 0.03594(9) Uani d 1 . . Cr
Cr2 0.84685(3) 0.66605(3) 0.76051(2) 0.03695(9) Uani d 1 . . Cr
O1 -0.06719(13) -0.00622(12) 0.60414(10) 0.0410(3) Uani d 1 . . O
O2 -0.01192(14) 0.15457(13) 0.74014(10) 0.0424(3) Uani d 1 . . O
O3 0.09904(13) 0.00054(12) 0.64206(10) 0.0388(3) Uani d 1 . . O
O4 0.15182(13) 0.15059(12) 0.77420(10) 0.0393(3) Uani d 1 . . O
O5 0.23325(16) 0.18815(13) 0.64857(12) 0.0474(4) Uani d 1 . . O
O6 0.2621(2) 0.21144(19) 0.53229(16) 0.0682(6) Uani d 1 . . O
O7 0.30707(14) 0.04474(12) 0.63821(11) 0.0422(3) Uani d 1 . . O
O8 0.30194(16) 0.03104(15) 0.50843(12) 0.0508(4) Uani d 1 . . O
O9 0.26702(14) 0.00856(14) 0.78123(11) 0.0462(4) Uani d 1 . . O
O10 0.38038(15) 0.18873(14) 0.79330(13) 0.0528(4) Uani d 1 . . O
O11 0.4065(2) -0.0230(2) 0.84323(17) 0.0746(7) Uani d 1 . . O
O12 0.5269(2) 0.1766(2) 0.8672(2) 0.0891(9) Uani d 1 . . O
O13 0.6276(2) 0.5898(3) 0.54918(16) 0.0970(11) Uani d 1 . . O
O14 0.78591(15) 0.51261(14) 0.53046(11) 0.0498(4) Uani d 1 . . O
O15 0.71923(14) 0.65814(14) 0.68086(11) 0.0461(4) Uani d 1 . . O
O16 0.85697(13) 0.57483(12) 0.66616(11) 0.0424(3) Uani d 1 . . O
O17 0.76654(16) 0.55770(14) 0.79608(13) 0.0533(4) Uani d 1 . . O
O18 0.7906(3) 0.4648(2) 0.87903(19) 0.0886(9) Uani d 1 . . O
O19 0.96893(15) 0.65343(15) 0.83415(12) 0.0505(4) Uani d 1 . . O
O20 1.0081(3) 0.5496(2) 0.90119(16) 0.0820(8) Uani d 1 . . O
O21 0.93367(14) 0.78500(12) 0.73669(10) 0.0418(3) Uani d 1 . . O
O22 0.84447(14) 0.77230(12) 0.85373(11) 0.0429(4) Uani d 1 . . O
O23 1.01208(15) 0.95092(12) 0.79332(10) 0.0444(4) Uani d 1 . . O
O24 0.93926(14) 0.93333(12) 0.92201(10) 0.0414(3) Uani d 1 . . O
O25 0.53525(19) 0.32574(17) 0.25156(14) 0.0642(5) Uani d 1 . . O
H25A 0.506342 0.365852 0.23192 0.096 Uiso d 1 . . H
H25B 0.558667 0.289194 0.211098 0.096 Uiso d 1 . . H
O26 0.59461(17) 0.50208(16) 0.39709(12) 0.0554(5) Uani d 1 . . O
H26A 0.558457 0.493779 0.36001 0.083 Uiso d 1 . . H
H26B 0.61158 0.529983 0.448866 0.083 Uiso d 1 . . H
O27 0.6139(2) 0.2206(2) 0.14869(15) 0.0926(9) Uani d 1 . . O
H27A 0.644278 0.179696 0.157611 0.139 Uiso d 1 . . H
H27B 0.645922 0.25091 0.120098 0.139 Uiso d 1 . . H
O28 0.4580(2) 0.4883(2) 0.25335(16) 0.1045(11) Uani d 1 . . O
H28A 0.466803 0.539865 0.291083 0.157 Uiso d 1 . . H
H28B 0.394513 0.46492 0.221783 0.157 Uiso d 1 . . H
O29 0.4666(4) 0.4013(2) 0.84214(16) 0.207(3) Uani d 1 . . O
H29A 0.515437 0.387072 0.870036 0.31 Uiso d 1 . . H
H29B 0.451469 0.364703 0.793404 0.31 Uiso d 1 . . H
O30 0.6300(4) 0.3779(3) 0.93255(15) 0.184(3) Uani d 1 . . O
H30A 0.632553 0.319704 0.919345 0.275 Uiso d 1 . . H
H30B 0.609488 0.381077 0.97495 0.275 Uiso d 1 . . H
O31A 1.2017(8) 0.5861(10) 0.9621(8) 0.276(13) Uani d 0.478(8) . . O
H31A 1.137076 0.562523 0.94185 0.414 Uiso calc 0.478(8) . . H
O31B 1.3679(9) 0.6903(11) 0.9619(8) 0.095(5) Uani d 0.242(8) . . O
H31B 1.399061 0.684203 0.927705 0.143 Uiso calc 0.242(8) . . H
N1 -0.25624(16) -0.00360(14) 0.67166(12) 0.0385(4) Uani d 1 . . N
N2 -0.22969(16) 0.16423(14) 0.64206(12) 0.0388(4) Uani d 1 . . N
N3 -0.08759(17) 0.18041(16) 0.56832(13) 0.0423(4) Uani d 1 . . N
N4 0.60824(16) 0.30659(15) 0.42622(13) 0.0393(4) Uani d 1 . . N
N5 0.75370(15) 0.33254(13) 0.35763(12) 0.0358(4) Uani d 1 . . N
N6 0.76872(17) 0.49700(15) 0.32494(14) 0.0422(4) Uani d 1 . . N
N7 0.9953(2) 1.14982(16) 0.91389(13) 0.0506(5) Uani d 1 . . N
N8 1.1904(2) 1.17218(18) 0.96567(13) 0.0543(6) Uani d 1 . . N
N9 1.18275(19) 0.9936(2) 0.95552(14) 0.0548(5) Uani d 1 . . N
C1 -0.2661(2) -0.09331(18) 0.68200(16) 0.0452(5) Uani d 1 . . C
H1 -0.224405 -0.126384 0.663237 0.054 Uiso calc 1 . . H
C2 -0.3361(2) -0.1384(2) 0.71966(18) 0.0521(6) Uani d 1 . . C
H2 -0.341554 -0.200905 0.726117 0.062 Uiso calc 1 . . H
C3 -0.3981(2) -0.0894(2) 0.7476(2) 0.0551(6) Uani d 1 . . C
H3 -0.445356 -0.118313 0.773553 0.066 Uiso calc 1 . . H
C4 -0.3892(2) 0.0034(2) 0.73668(18) 0.0508(6) Uani d 1 . . C
H4 -0.430171 0.037625 0.755105 0.061 Uiso calc 1 . . H
C5 -0.31793(19) 0.04409(18) 0.69760(15) 0.0409(5) Uani d 1 . . C
C6 -0.30120(19) 0.14207(18) 0.68119(15) 0.0408(5) Uani d 1 . . C
C7 -0.3499(3) 0.2088(2) 0.70402(19) 0.0543(6) Uani d 1 . . C
H7 -0.401197 0.193339 0.730277 0.065 Uiso calc 1 . . H
C8 -0.3196(3) 0.2994(2) 0.6864(2) 0.0607(7) Uani d 1 . . C
H8 -0.350722 0.345513 0.701411 0.073 Uiso calc 1 . . H
C9 -0.2438(3) 0.3217(2) 0.6468(2) 0.0551(6) Uani d 1 . . C
H9 -0.22299 0.382543 0.635599 0.066 Uiso calc 1 . . H
C10 -0.19949(19) 0.25091(18) 0.62418(15) 0.0421(5) Uani d 1 . . C
C11 -0.11803(19) 0.26019(18) 0.58156(15) 0.0428(5) Uani d 1 . . C
C12 -0.0746(2) 0.3431(2) 0.55741(18) 0.0517(6) Uani d 1 . . C
H12 -0.097984 0.396477 0.565585 0.062 Uiso calc 1 . . H
C13 0.0046(2) 0.3452(2) 0.5207(2) 0.0588(7) Uani d 1 . . C
H13 0.036193 0.400801 0.505191 0.071 Uiso calc 1 . . H
C14 0.0359(2) 0.2636(3) 0.5076(2) 0.0588(7) Uani d 1 . . C
H14 0.088566 0.263437 0.482851 0.071 Uiso calc 1 . . H
C15 -0.0124(2) 0.1822(2) 0.53187(17) 0.0494(6) Uani d 1 . . C
H15 0.008041 0.127106 0.522535 0.059 Uiso calc 1 . . H
C16 0.05559(18) 0.11965(16) 0.72914(13) 0.0348(4) Uani d 1 . . C
C17 0.02520(18) 0.02996(15) 0.65230(13) 0.0344(4) Uani d 1 . . C
C18 0.3651(2) 0.0314(2) 0.81766(17) 0.0507(6) Uani d 1 . . C
C19 0.4330(2) 0.1419(2) 0.82899(19) 0.0566(6) Uani d 1 . . C
C20 0.29204(18) 0.07287(17) 0.57305(15) 0.0390(4) Uani d 1 . . C
C21 0.2597(2) 0.16613(19) 0.58254(17) 0.0443(5) Uani d 1 . . C
C22 1.1722(3) 0.8995(3) 0.9481(2) 0.0654(8) Uani d 1 . . C
H22 1.105409 0.85004 0.922003 0.078 Uiso calc 1 . . H
C23 1.2569(3) 0.8714(4) 0.9777(3) 0.0816(11) Uani d 1 . . C
H23 1.24699 0.804303 0.97116 0.098 Uiso calc 1 . . H
C24 1.3560(4) 0.9446(5) 1.0170(3) 0.0952(16) Uani d 1 . . C
H24 1.413473 0.927779 1.03876 0.114 Uiso calc 1 . . H
C25 1.3683(3) 1.0425(4) 1.0234(2) 0.0858(13) Uani d 1 . . C
H25 1.434496 1.092953 1.048927 0.103 Uiso calc 1 . . H
C26 1.2809(2) 1.0652(3) 0.99127(18) 0.0628(8) Uani d 1 . . C
C27 1.2853(3) 1.1670(3) 0.99356(19) 0.0664(8) Uani d 1 . . C
C28 1.3757(4) 1.2534(4) 1.0200(3) 0.0975(15) Uani d 1 . . C
H28 1.442653 1.250739 1.038486 0.117 Uiso calc 1 . . H
C29 1.3641(5) 1.3412(4) 1.0183(4) 0.119(2) Uani d 1 . . C
H29 1.423762 1.39958 1.036499 0.142 Uiso calc 1 . . H
C30 1.2650(5) 1.3457(3) 0.9898(3) 0.0971(15) Uani d 1 . . C
H30 1.257601 1.406252 0.988032 0.117 Uiso calc 1 . . H
C31 1.1758(3) 1.2574(2) 0.96381(19) 0.0642(8) Uani d 1 . . C
C32 1.0644(3) 1.2455(2) 0.93505(17) 0.0594(8) Uani d 1 . . C
C33 1.0282(4) 1.3229(3) 0.9303(2) 0.0777(11) Uani d 1 . . C
H33 1.075933 1.388123 0.944306 0.093 Uiso calc 1 . . H
C34 0.9212(5) 1.3026(3) 0.9047(2) 0.0862(14) Uani d 1 . . C
H34 0.895829 1.354181 0.90235 0.103 Uiso calc 1 . . H
C35 0.8524(4) 1.2068(3) 0.8829(2) 0.0758(10) Uani d 1 . . C
H35 0.779728 1.192025 0.864944 0.091 Uiso calc 1 . . H
C36 0.8920(3) 1.1313(2) 0.88780(18) 0.0604(7) Uani d 1 . . C
H36 0.844868 1.065649 0.872327 0.073 Uiso calc 1 . . H
C37 0.90918(17) 0.85723(16) 0.86186(13) 0.0351(4) Uani d 1 . . C
C38 0.95694(17) 0.86729(16) 0.79100(13) 0.0353(4) Uani d 1 . . C
C39 0.9447(3) 0.5796(2) 0.86409(16) 0.0548(6) Uani d 1 . . C
C40 0.8241(3) 0.5279(2) 0.84656(19) 0.0582(7) Uani d 1 . . C
C41 0.78838(18) 0.55993(16) 0.59732(15) 0.0377(4) Uani d 1 . . C
C42 0.7031(2) 0.6062(2) 0.60699(16) 0.0476(5) Uani d 1 . . C
C43 0.7695(2) 0.58293(19) 0.3100(2) 0.0531(6) Uani d 1 . . C
H43 0.725508 0.613362 0.328146 0.064 Uiso calc 1 . . H
C44 0.8340(3) 0.6277(2) 0.2683(2) 0.0608(7) Uani d 1 . . C
H44 0.831059 0.685905 0.256456 0.073 Uiso calc 1 . . H
C45 0.9018(3) 0.5855(2) 0.2447(2) 0.0615(7) Uani d 1 . . C
H45 0.946931 0.615646 0.217769 0.074 Uiso calc 1 . . H
C46 0.9032(2) 0.4972(2) 0.26122(19) 0.0537(6) Uani d 1 . . C
H46 0.949349 0.467711 0.245962 0.064 Uiso calc 1 . . H
C47 0.83482(19) 0.45430(17) 0.30056(15) 0.0403(5) Uani d 1 . . C
C48 0.82553(18) 0.35853(16) 0.31901(14) 0.0376(4) Uani d 1 . . C
C49 0.8807(2) 0.29729(19) 0.29881(17) 0.0458(5) Uani d 1 . . C
H49 0.931263 0.315242 0.272339 0.055 Uiso calc 1 . . H
C50 0.8584(2) 0.20863(19) 0.31911(19) 0.0490(6) Uani d 1 . . C
H50 0.894652 0.166415 0.306375 0.059 Uiso calc 1 . . H
C51 0.7826(2) 0.18227(18) 0.35828(17) 0.0441(5) Uani d 1 . . C
H51 0.766905 0.122492 0.371576 0.053 Uiso calc 1 . . H
C52 0.73096(17) 0.24692(16) 0.37704(14) 0.0355(4) Uani d 1 . . C
C53 0.64623(17) 0.23161(17) 0.41684(14) 0.0367(4) Uani d 1 . . C
C54 0.6074(2) 0.14876(19) 0.44207(17) 0.0445(5) Uani d 1 . . C
H54 0.635293 0.098375 0.436192 0.053 Uiso calc 1 . . H
C55 0.5253(2) 0.1423(2) 0.47657(18) 0.0513(6) Uani d 1 . . C
H55 0.497241 0.086902 0.493544 0.062 Uiso calc 1 . . H
C56 0.4863(2) 0.2179(2) 0.48532(19) 0.0539(6) Uani d 1 . . C
H56 0.43128 0.214347 0.507915 0.065 Uiso calc 1 . . H
C57 0.5304(2) 0.3000(2) 0.45986(18) 0.0476(5) Uani d 1 . . C
H57 0.504674 0.351943 0.466504 0.057 Uiso calc 1 . . H
C58 1.2448(5) 0.6429(6) 0.9180(5) 0.0862(18) Uani d 0.72 . . C
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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
N2 Cu1 O1 172.99(8) . . ?
N2 Cu1 N1 80.24(8) . . ?
O1 Cu1 N1 102.72(7) . . ?
N2 Cu1 N3 80.14(8) . . ?
O1 Cu1 N3 97.07(8) . . ?
N1 Cu1 N3 160.21(8) . . ?
N2 Cu1 O2 95.10(7) . . ?
O1 Cu1 O2 78.36(6) . . ?
N1 Cu1 O2 95.54(7) . . ?
N3 Cu1 O2 88.71(7) . . ?
N2 Cu1 Cr1 113.25(6) . 2_556 ?
O1 Cu1 Cr1 71.40(5) . 2_556 ?
N1 Cu1 Cr1 115.70(6) . 2_556 ?
N3 Cu1 Cr1 70.40(6) . 2_556 ?
O2 Cu1 Cr1 140.18(4) . 2_556 ?
N8 Cu2 N7 80.61(11) . . ?
N8 Cu2 O24 162.40(8) . . ?
N7 Cu2 O24 98.89(9) . . ?
N8 Cu2 N9 79.92(12) . . ?
N7 Cu2 N9 160.49(11) . . ?
O24 Cu2 N9 99.28(9) . . ?
N8 Cu2 O23 120.68(8) . . ?
N7 Cu2 O23 101.01(8) . . ?
O24 Cu2 O23 76.81(6) . . ?
N9 Cu2 O23 90.01(8) . . ?
N8 Cu2 Cu2 120.86(7) . 2_777 ?
N7 Cu2 Cu2 96.76(7) . 2_777 ?
O24 Cu2 Cu2 41.56(5) . 2_777 ?
N9 Cu2 Cu2 92.14(7) . 2_777 ?
O23 Cu2 Cu2 117.79(4) . 2_777 ?
O26 Cu3 N5 177.44(9) . . ?
O26 Cu3 N4 101.73(9) . . ?
N5 Cu3 N4 80.17(8) . . ?
O26 Cu3 N6 97.73(9) . . ?
N5 Cu3 N6 80.29(8) . . ?
N4 Cu3 N6 160.31(8) . . ?
O26 Cu3 O25 87.72(9) . . ?
N5 Cu3 O25 94.02(8) . . ?
N4 Cu3 O25 89.59(8) . . ?
N6 Cu3 O25 94.22(9) . . ?
O26 Cu3 O14 82.76(7) . . ?
N5 Cu3 O14 95.82(7) . . ?
N4 Cu3 O14 83.03(8) . . ?
N6 Cu3 O14 96.52(8) . . ?
O25 Cu3 O14 166.50(7) . . ?
O5 Cr1 O7 82.68(7) . . ?
O5 Cr1 O10 94.12(9) . . ?
O7 Cr1 O10 91.33(8) . . ?
O5 Cr1 O9 171.98(8) . . ?
O7 Cr1 O9 90.67(7) . . ?
O10 Cr1 O9 81.51(8) . . ?
O5 Cr1 O4 89.32(7) . . ?
O7 Cr1 O4 168.30(7) . . ?
O10 Cr1 O4 97.77(8) . . ?
O9 Cr1 O4 97.91(7) . . ?
O5 Cr1 O3 89.57(8) . . ?
O7 Cr1 O3 89.13(7) . . ?
O10 Cr1 O3 176.31(8) . . ?
O9 Cr1 O3 94.83(7) . . ?
O4 Cr1 O3 82.26(7) . . ?
O15 Cr2 O17 92.06(9) . . ?
O15 Cr2 O16 83.02(7) . . ?
O17 Cr2 O16 93.71(8) . . ?
O15 Cr2 O19 171.91(8) . . ?
O17 Cr2 O19 82.73(9) . . ?
O16 Cr2 O19 91.12(8) . . ?
O15 Cr2 O21 91.22(8) . . ?
O17 Cr2 O21 173.92(8) . . ?
O16 Cr2 O21 91.76(7) . . ?
O19 Cr2 O21 94.54(8) . . ?
O15 Cr2 O22 96.44(7) . . ?
O17 Cr2 O22 92.40(8) . . ?
O16 Cr2 O22 173.88(7) . . ?
O19 Cr2 O22 89.97(8) . . ?
O21 Cr2 O22 82.14(7) . . ?
C17 O1 Cu1 116.34(14) . . ?
C16 O2 Cu1 105.07(14) . . ?
C17 O3 Cr1 111.73(14) . . ?
C16 O4 Cr1 111.95(14) . . ?
C21 O5 Cr1 114.72(15) . . ?
C20 O7 Cr1 112.70(14) . . ?
C18 O9 Cr1 112.89(17) . . ?
C19 O10 Cr1 112.89(18) . . ?
C41 O14 Cu3 146.62(16) . . ?
C42 O15 Cr2 114.50(15) . . ?
C41 O16 Cr2 114.63(14) . . ?
C40 O17 Cr2 114.5(2) . . ?
C39 O19 Cr2 114.4(2) . . ?
C38 O21 Cr2 113.99(14) . . ?
C37 O22 Cr2 111.65(14) . . ?
C38 O23 Cu2 107.34(14) . . ?
C37 O24 Cu2 115.87(14) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Cu1 126.95(17) . . ?
C5 N1 Cu1 113.85(15) . . ?
C6 N2 C10 122.8(2) . . ?
C6 N2 Cu1 118.71(15) . . ?
C10 N2 Cu1 118.30(17) . . ?
C15 N3 C11 119.1(2) . . ?
C15 N3 Cu1 127.33(18) . . ?
C11 N3 Cu1 113.31(17) . . ?
C57 N4 C53 119.3(2) . . ?
C57 N4 Cu3 126.62(17) . . ?
C53 N4 Cu3 113.91(15) . . ?
C48 N5 C52 121.93(19) . . ?
C48 N5 Cu3 118.90(15) . . ?
C52 N5 Cu3 118.91(15) . . ?
C43 N6 C47 119.1(2) . . ?
C43 N6 Cu3 127.23(19) . . ?
C47 N6 Cu3 113.61(15) . . ?
C36 N7 C32 119.1(3) . . ?
C36 N7 Cu2 127.4(2) . . ?
C32 N7 Cu2 113.5(2) . . ?
C31 N8 C27 123.3(3) . . ?
C31 N8 Cu2 117.8(2) . . ?
C27 N8 Cu2 118.8(2) . . ?
C22 N9 C26 118.5(3) . . ?
C22 N9 Cu2 128.2(2) . . ?
C26 N9 Cu2 113.2(2) . . ?
N1 C1 C2 122.1(2) . . ?
C1 C2 C3 119.1(2) . . ?
C2 C3 C4 119.4(3) . . ?
C3 C4 C5 118.6(2) . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 114.1(2) . . ?
C4 C5 C6 124.2(2) . . ?
N2 C6 C7 120.3(2) . . ?
N2 C6 C5 113.0(2) . . ?
C7 C6 C5 126.6(2) . . ?
C6 C7 C8 118.0(3) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 118.5(2) . . ?
N2 C10 C9 119.7(2) . . ?
N2 C10 C11 113.6(2) . . ?
C9 C10 C11 126.8(2) . . ?
N3 C11 C12 121.8(3) . . ?
N3 C11 C10 114.3(2) . . ?
C12 C11 C10 123.9(2) . . ?
C11 C12 C13 118.8(3) . . ?
C14 C13 C12 119.3(3) . . ?
C13 C14 C15 118.9(3) . . ?
N3 C15 C14 122.2(3) . . ?
O2 C16 O4 126.9(2) . . ?
O2 C16 C17 118.6(2) . . ?
O4 C16 C17 114.47(19) . . ?
O1 C17 O3 124.6(2) . . ?
O1 C17 C16 119.64(19) . . ?
O3 C17 C16 115.7(2) . . ?
O11 C18 O9 126.7(3) . . ?
O11 C18 C19 120.3(3) . . ?
O9 C18 C19 113.0(2) . . ?
O12 C19 O10 125.7(3) . . ?
O12 C19 C18 120.7(3) . . ?
O10 C19 C18 113.6(2) . . ?
O8 C20 O7 124.2(2) . . ?
O8 C20 C21 121.7(2) . . ?
O7 C20 C21 114.1(2) . . ?
O6 C21 O5 126.3(2) . . ?
O6 C21 C20 120.9(2) . . ?
O5 C21 C20 112.82(19) . . ?
N9 C22 C23 122.5(4) . . ?
C24 C23 C22 118.9(4) . . ?
C25 C24 C23 118.9(4) . . ?
C24 C25 C26 119.2(4) . . ?
N9 C26 C25 121.8(4) . . ?
N9 C26 C27 114.5(3) . . ?
C25 C26 C27 123.7(4) . . ?
N8 C27 C28 119.6(4) . . ?
N8 C27 C26 113.2(3) . . ?
C28 C27 C26 127.1(4) . . ?
C29 C28 C27 118.7(5) . . ?
C28 C29 C30 121.0(4) . . ?
C29 C30 C31 118.8(5) . . ?
N8 C31 C30 118.5(4) . . ?
N8 C31 C32 113.5(3) . . ?
C30 C31 C32 128.1(4) . . ?
N7 C32 C33 120.8(4) . . ?
N7 C32 C31 114.5(3) . . ?
C33 C32 C31 124.7(3) . . ?
C34 C33 C32 119.3(4) . . ?
C35 C34 C33 119.7(3) . . ?
C34 C35 C36 119.1(4) . . ?
N7 C36 C35 122.0(3) . . ?
O24 C37 O22 126.2(2) . . ?
O24 C37 C38 117.36(19) . . ?
O22 C37 C38 116.46(19) . . ?
O23 C38 O21 127.7(2) . . ?
O23 C38 C37 118.0(2) . . ?
O21 C38 C37 114.31(19) . . ?
O20 C39 O19 125.1(3) . . ?
O20 C39 C40 121.4(3) . . ?
O19 C39 C40 113.5(2) . . ?
O18 C40 O17 125.4(4) . . ?
O18 C40 C39 120.4(3) . . ?
O17 C40 C39 114.3(2) . . ?
O14 C41 O16 125.4(2) . . ?
O14 C41 C42 121.4(2) . . ?
O16 C41 C42 113.2(2) . . ?
O13 C42 O15 125.1(2) . . ?
O13 C42 C41 120.7(2) . . ?
O15 C42 C41 114.1(2) . . ?
N6 C43 C44 121.8(3) . . ?
C45 C44 C43 119.2(3) . . ?
C44 C45 C46 119.5(3) . . ?
C47 C46 C45 118.7(3) . . ?
N6 C47 C46 121.7(2) . . ?
N6 C47 C48 114.3(2) . . ?
C46 C47 C48 124.1(2) . . ?
N5 C48 C49 120.5(2) . . ?
N5 C48 C47 112.79(19) . . ?
C49 C48 C47 126.7(2) . . ?
C50 C49 C48 118.2(2) . . ?
C49 C50 C51 120.5(2) . . ?
C52 C51 C50 118.4(2) . . ?
N5 C52 C51 120.5(2) . . ?
N5 C52 C53 112.79(19) . . ?
C51 C52 C53 126.7(2) . . ?
N4 C53 C54 121.7(2) . . ?
N4 C53 C52 113.96(19) . . ?
C54 C53 C52 124.3(2) . . ?
C53 C54 C55 118.5(2) . . ?
C56 C55 C54 119.6(2) . . ?
C55 C56 C57 118.9(2) . . ?
N4 C57 C56 122.0(2) . . ?
O31A C58 O31B 107.2(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . 1.9365(19) ?
Cu1 O1 . 1.9623(16) ?
Cu1 N1 . 2.032(2) ?
Cu1 N3 . 2.057(2) ?
Cu1 O2 . 2.3658(18) ?
Cu1 Cr1 2_556 5.5737(5) ?
Cu2 N8 . 1.935(2) ?
Cu2 N7 . 2.013(2) ?
Cu2 O24 . 2.0389(17) ?
Cu2 N9 . 2.045(2) ?
Cu2 O23 . 2.2937(18) ?
Cu2 Cu2 2_777 3.7918(8) ?
Cu3 O26 . 1.9236(18) ?
Cu3 N5 . 1.9244(18) ?
Cu3 N4 . 2.031(2) ?
Cu3 N6 . 2.035(2) ?
Cu3 O25 . 2.357(2) ?
Cu3 O14 . 2.6362(19) ?
Cr1 O5 . 1.9556(17) ?
Cr1 O7 . 1.9703(17) ?
Cr1 O10 . 1.972(2) ?
Cr1 O9 . 1.9756(17) ?
Cr1 O4 . 1.9870(16) ?
Cr1 O3 . 2.0017(17) ?
Cr2 O15 . 1.9511(18) ?
Cr2 O17 . 1.9563(19) ?
Cr2 O16 . 1.9577(17) ?
Cr2 O19 . 1.9710(19) ?
Cr2 O21 . 1.9871(17) ?
Cr2 O22 . 2.0216(17) ?
O1 C17 . 1.250(3) ?
O2 C16 . 1.227(3) ?
O3 C17 . 1.259(3) ?
O4 C16 . 1.277(3) ?
O5 C21 . 1.297(3) ?
O6 C21 . 1.210(3) ?
O7 C20 . 1.288(3) ?
O8 C20 . 1.227(3) ?
O9 C18 . 1.275(3) ?
O10 C19 . 1.293(4) ?
O11 C18 . 1.216(4) ?
O12 C19 . 1.216(4) ?
O13 C42 . 1.206(4) ?
O14 C41 . 1.218(3) ?
O15 C42 . 1.289(3) ?
O16 C41 . 1.289(3) ?
O17 C40 . 1.291(4) ?
O18 C40 . 1.216(4) ?
O19 C39 . 1.289(4) ?
O20 C39 . 1.219(4) ?
O21 C38 . 1.271(3) ?
O22 C37 . 1.257(3) ?
O23 C38 . 1.224(3) ?
O24 C37 . 1.250(3) ?
O31A C58 . 1.351(16) ?
O31B C58 . 1.574(12) ?
N1 C1 . 1.337(3) ?
N1 C5 . 1.353(3) ?
N2 C6 . 1.330(3) ?
N2 C10 . 1.341(3) ?
N3 C15 . 1.337(3) ?
N3 C11 . 1.352(3) ?
N4 C57 . 1.332(3) ?
N4 C53 . 1.351(3) ?
N5 C48 . 1.335(3) ?
N5 C52 . 1.335(3) ?
N6 C43 . 1.338(3) ?
N6 C47 . 1.351(3) ?
N7 C36 . 1.328(4) ?
N7 C32 . 1.359(4) ?
N8 C31 . 1.331(4) ?
N8 C27 . 1.331(5) ?
N9 C22 . 1.319(4) ?
N9 C26 . 1.357(4) ?
C1 C2 . 1.381(4) ?
C2 C3 . 1.383(4) ?
C3 C4 . 1.387(4) ?
C4 C5 . 1.389(4) ?
C5 C6 . 1.485(3) ?
C6 C7 . 1.389(3) ?
C7 C8 . 1.391(4) ?
C8 C9 . 1.384(5) ?
C9 C10 . 1.390(4) ?
C10 C11 . 1.479(4) ?
C11 C12 . 1.384(3) ?
C12 C13 . 1.389(4) ?
C13 C14 . 1.384(5) ?
C14 C15 . 1.386(4) ?
C16 C17 . 1.547(3) ?
C18 C19 . 1.557(4) ?
C20 C21 . 1.551(3) ?
C22 C23 . 1.390(5) ?
C23 C24 . 1.380(7) ?
C24 C25 . 1.372(7) ?
C25 C26 . 1.385(5) ?
C26 C27 . 1.467(6) ?
C27 C28 . 1.394(5) ?
C28 C29 . 1.350(9) ?
C29 C30 . 1.383(9) ?
C30 C31 . 1.400(5) ?
C31 C32 . 1.460(6) ?
C32 C33 . 1.383(5) ?
C33 C34 . 1.372(7) ?
C34 C35 . 1.358(6) ?
C35 C36 . 1.385(4) ?
C37 C38 . 1.546(3) ?
C39 C40 . 1.546(5) ?
C41 C42 . 1.555(3) ?
C43 C44 . 1.382(4) ?
C44 C45 . 1.364(5) ?
C45 C46 . 1.390(4) ?
C46 C47 . 1.375(3) ?
C47 C48 . 1.482(3) ?
C48 C49 . 1.386(3) ?
C49 C50 . 1.384(4) ?
C50 C51 . 1.387(3) ?
C51 C52 . 1.380(3) ?
C52 C53 . 1.483(3) ?
C53 C54 . 1.380(3) ?
C54 C55 . 1.394(4) ?
C55 C56 . 1.368(4) ?
C56 C57 . 1.390(4) ?
