#------------------------------------------------------------------------------
#$Date: 2022-10-12 02:02:55 +0300 (Wed, 12 Oct 2022) $
#$Revision: 278535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711458.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_7711458
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         'C37 H24 Cr Cu2 N6 O15, 6(H2 O)'
_chemical_formula_sum            'C74 H72 Cr2 Cu4 N12 O42'
_chemical_formula_weight         2159.64
_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             2021-11-02T15:23:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-08-22 deposited with the CCDC.	2022-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                99.777(2)
_cell_angle_beta                 110.631(2)
_cell_angle_gamma                108.437(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4229(3)
_cell_length_b                   12.8035(3)
_cell_length_c                   15.6110(4)
_cell_measurement_reflns_used    17195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.733
_cell_measurement_theta_min      3.994
_cell_volume                     2090.98(11)
_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 0.994
_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  0.0234
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20951
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.892
_diffrn_reflns_theta_min         3.997
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.114
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5294
_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            'dark blue'
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         8594
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+0.9404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                8446
_reflns_number_total             8594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01949c2.cif
_cod_data_source_block           6
_cod_original_cell_volume        2090.98(10)
_cod_database_code               7711458
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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 0.12135(2) 0.37733(2) 0.60180(2) 0.01456(7) Uani d 1 . . Cu
Cu2 0.21166(2) 0.56959(2) 0.36960(2) 0.01548(7) Uani d 1 . . Cu
Cr3 0.54077(2) 0.29636(2) 0.76577(2) 0.01337(7) Uani d 1 . . Cr
O1 0.13188(11) 0.46737(11) 0.51524(9) 0.0177(2) Uani d 1 . . O
O2 0.04516(11) 0.55422(10) 0.41662(9) 0.0175(2) Uani d 1 . . O
O3 0.23857(13) 0.42835(11) 0.36989(10) 0.0218(3) Uani d 1 . . O
H3A 0.183679 0.382407 0.382058 0.033 Uiso d 1 . . H
H3B 0.248437 0.402833 0.312789 0.049 Uiso d 1 . . H
O4 0.26108(12) 0.31888(12) 0.55865(9) 0.0225(3) Uani d 1 . . O
O5 0.35675(12) 0.18017(11) 0.48122(9) 0.0200(2) Uani d 1 . . O
O6 0.48067(11) 0.19700(10) 0.63201(8) 0.0168(2) Uani d 1 . . O
O7 0.39552(11) 0.33418(11) 0.70474(9) 0.0176(2) Uani d 1 . . O
O8 0.44637(11) 0.17198(11) 0.80426(9) 0.0190(2) Uani d 1 . . O
O9 0.67703(11) 0.24840(11) 0.82480(9) 0.0186(2) Uani d 1 . . O
O10 0.71436(14) 0.11408(13) 0.89097(11) 0.0310(3) Uani d 1 . . O
O11 0.47133(14) 0.03896(13) 0.87650(11) 0.0305(3) Uani d 1 . . O
O12 0.59084(11) 0.41940(10) 0.88448(8) 0.0179(2) Uani d 1 . . O
O13 0.64642(11) 0.42683(10) 0.73853(9) 0.0169(2) Uani d 1 . . O
O14 0.71696(13) 0.62033(11) 0.78217(10) 0.0237(3) Uani d 1 . . O
O15 0.65235(13) 0.61159(11) 0.93440(9) 0.0239(3) Uani d 1 . . O
N1 0.24160(13) 0.50224(13) 0.73093(10) 0.0171(3) Uani d 1 . . N
N2 0.12038(13) 0.28287(12) 0.68567(10) 0.0158(3) Uani d 1 . . N
N3 -0.01745(13) 0.22262(13) 0.50402(11) 0.0180(3) Uani d 1 . . N
N4 0.35314(13) 0.67321(13) 0.50184(11) 0.0179(3) Uani d 1 . . N
N5 0.22031(13) 0.71928(12) 0.35872(10) 0.0145(3) Uani d 1 . . N
N6 0.07829(13) 0.51911(12) 0.23206(11) 0.0171(3) Uani d 1 . . N
C1 0.29259(17) 0.61690(16) 0.74873(14) 0.0224(3) Uani d 1 . . C
H1 0.271479 0.646419 0.697659 0.027 Uiso calc 1 . . H
C2 0.37613(19) 0.69385(17) 0.84085(15) 0.0270(4) Uani d 1 . . C
H2 0.409573 0.773438 0.85144 0.032 Uiso calc 1 . . H
C3 0.40830(18) 0.64939(18) 0.91623(14) 0.0266(4) Uani d 1 . . C
H3 0.464789 0.698848 0.978366 0.032 Uiso calc 1 . . H
C4 0.35553(17) 0.53007(17) 0.89847(13) 0.0223(3) Uani d 1 . . C
H4 0.376314 0.498679 0.94836 0.027 Uiso calc 1 . . H
C5 0.27159(15) 0.45894(15) 0.80528(12) 0.0172(3) Uani d 1 . . C
C6 0.20368(15) 0.33150(15) 0.77840(12) 0.0169(3) Uani d 1 . . C
C7 0.21833(18) 0.26367(17) 0.83878(13) 0.0225(3) Uani d 1 . . C
H7 0.276374 0.296484 0.903354 0.027 Uiso calc 1 . . H
C8 0.14342(19) 0.14526(17) 0.79951(14) 0.0241(4) Uani d 1 . . C
H8 0.151777 0.098052 0.838419 0.029 Uiso calc 1 . . H
C9 0.05635(17) 0.09613(16) 0.70328(14) 0.0218(3) Uani d 1 . . C
H9 0.005631 0.016981 0.677351 0.026 Uiso calc 1 . . H
C10 0.04730(16) 0.16909(15) 0.64671(13) 0.0175(3) Uani d 1 . . C
C11 -0.03704(15) 0.13543(15) 0.54291(13) 0.0181(3) Uani d 1 . . C
C12 -0.12985(17) 0.02478(16) 0.48823(14) 0.0228(3) Uani d 1 . . C
H12 -0.141436 -0.03461 0.515542 0.027 Uiso calc 1 . . H
C13 -0.20502(17) 0.00474(17) 0.39184(14) 0.0262(4) Uani d 1 . . C
H13 -0.268454 -0.068438 0.353982 0.031 Uiso calc 1 . . H
C14 -0.18533(17) 0.09377(17) 0.35234(14) 0.0255(4) Uani d 1 . . C
H14 -0.235275 0.081801 0.288036 0.031 Uiso calc 1 . . H
C15 -0.08904(17) 0.20167(16) 0.41105(13) 0.0223(3) Uani d 1 . . C
H15 -0.07401 0.261469 0.384488 0.027 Uiso calc 1 . . H
C16 0.41824(17) 0.63988(16) 0.57214(13) 0.0221(3) Uani d 1 . . C
H16 0.405077 0.562112 0.559807 0.027 Uiso calc 1 . . H
C17 0.50485(18) 0.71792(18) 0.66297(14) 0.0258(4) Uani d 1 . . C
H17 0.550803 0.693122 0.710033 0.031 Uiso calc 1 . . H
C18 0.52190(17) 0.83326(17) 0.68253(13) 0.0246(4) Uani d 1 . . C
H18 0.577171 0.886288 0.743579 0.03 Uiso calc 1 . . H
C19 0.45509(16) 0.86856(16) 0.60950(13) 0.0207(3) Uani d 1 . . C
H19 0.464767 0.945406 0.620896 0.025 Uiso calc 1 . . H
C20 0.37382(15) 0.78681(15) 0.51940(12) 0.0171(3) Uani d 1 . . C
C21 0.30332(15) 0.81407(14) 0.43395(12) 0.0156(3) Uani d 1 . . C
C22 0.31873(15) 0.92354(14) 0.42602(13) 0.0178(3) Uani d 1 . . C
H22 0.375621 0.99001 0.478142 0.021 Uiso calc 1 . . H
C23 0.24639(16) 0.93119(15) 0.33755(13) 0.0186(3) Uani d 1 . . C
H23 0.255377 1.003729 0.330499 0.022 Uiso calc 1 . . H
C24 0.16104(16) 0.83151(15) 0.25985(13) 0.0184(3) Uani d 1 . . C
H24 0.113208 0.836168 0.200654 0.022 Uiso calc 1 . . H
C25 0.14958(15) 0.72479(14) 0.27355(12) 0.0157(3) Uani d 1 . . C
C26 0.06473(15) 0.60920(14) 0.20128(12) 0.0165(3) Uani d 1 . . C
C27 -0.02382(17) 0.59186(16) 0.10959(13) 0.0218(3) Uani d 1 . . C
H27 -0.031813 0.654424 0.089403 0.026 Uiso calc 1 . . H
C28 -0.10022(17) 0.47812(18) 0.04883(14) 0.0258(4) Uani d 1 . . C
H28 -0.16051 0.463904 -0.012734 0.031 Uiso calc 1 . . H
C29 -0.08624(17) 0.38662(16) 0.08020(14) 0.0256(4) Uani d 1 . . C
H29 -0.136588 0.310411 0.040211 0.031 Uiso calc 1 . . H
C30 0.00460(17) 0.41053(15) 0.17278(13) 0.0211(3) Uani d 1 . . C
H30 0.014329 0.349077 0.19407 0.025 Uiso calc 1 . . H
C31 0.05053(14) 0.50653(13) 0.48006(11) 0.0136(3) Uani d 1 . . C
C32 0.39821(15) 0.21870(13) 0.56874(12) 0.0147(3) Uani d 1 . . C
C33 0.34560(15) 0.29836(14) 0.61247(12) 0.0153(3) Uani d 1 . . C
C34 0.50959(16) 0.11804(15) 0.84533(12) 0.0191(3) Uani d 1 . . C
C35 0.64719(16) 0.16174(15) 0.85561(12) 0.0190(3) Uani d 1 . . C
C36 0.63497(15) 0.52147(15) 0.87886(12) 0.0172(3) Uani d 1 . . C
C37 0.66987(15) 0.52629(15) 0.79270(12) 0.0169(3) Uani d 1 . . C
O19 0.87640(6) 0.92546(6) 0.81942(5) 0.0297(3) Uani d 1 . . O
H19A 0.826614 0.886609 0.839473 0.045 Uiso d 1 . . H
H19B 0.907925 0.997009 0.851506 0.045 Uiso d 1 . . H
O20 1.00390(7) 1.14970(6) 0.94996(6) 0.0298(3) Uani d 1 . . O
H20A 1.076254 1.154464 0.985596 0.045 Uiso d 1 . . H
H20B 0.963908 1.155087 0.983684 0.045 Uiso d 1 . . H
O21 0.92149(7) 1.14347(6) 1.09980(5) 0.0334(3) Uani d 1 . . O
H21A 0.973582 1.116418 1.127661 0.05 Uiso d 1 . . H
H21B 0.849585 1.089053 1.081219 0.075 Uiso d 1 . . H
O18 0.66652(7) 0.97438(7) 1.01347(6) 0.0281(3) Uani d 1 . . O
H18A 0.638219 1.002055 0.976467 0.042 Uiso d 1 . . H
H18B 0.626667 0.968149 1.042778 0.042 Uiso d 1 . . H
O16 0.13102(10) 0.19653(8) 0.35357(7) 0.0260(3) Uani d 1 . . O
H16A 0.195453 0.203177 0.40159 0.039 Uiso d 1 . . H
H16B 0.130025 0.161522 0.301708 0.058 Uiso d 1 . . H
O17 0.75590(6) 0.83516(5) 0.92750(4) 0.0290(3) Uani d 1 . . O
H17A 0.7132 0.762816 0.912616 0.044 Uiso d 1 . . H
H17B 0.716174 0.867227 0.948976 0.044 Uiso d 1 . . H
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'
Cr Cr -0.1635 2.4439 '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'
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 175.21(5) . . ?
N2 Cu1 N1 80.55(6) . . ?
O1 Cu1 N1 100.36(6) . . ?
N2 Cu1 N3 80.26(6) . . ?
O1 Cu1 N3 99.36(6) . . ?
N1 Cu1 N3 159.51(6) . . ?
N2 Cu1 O4 91.42(5) . . ?
O1 Cu1 O4 83.79(5) . . ?
N1 Cu1 O4 101.20(5) . . ?
N3 Cu1 O4 86.41(5) . . ?
N2 Cu1 O2 108.61(5) . 2_566 ?
O1 Cu1 O2 76.09(4) . 2_566 ?
N1 Cu1 O2 92.75(5) . 2_566 ?
N3 Cu1 O2 86.61(5) . 2_566 ?
O4 Cu1 O2 157.30(4) . 2_566 ?
N5 Cu2 O3 164.81(6) . . ?
N5 Cu2 N6 80.63(6) . . ?
O3 Cu2 N6 99.90(6) . . ?
N5 Cu2 N4 80.25(6) . . ?
O3 Cu2 N4 98.00(6) . . ?
N6 Cu2 N4 160.77(6) . . ?
N5 Cu2 O2 88.25(5) . . ?
O3 Cu2 O2 106.94(5) . . ?
N6 Cu2 O2 86.16(5) . . ?
N4 Cu2 O2 95.30(5) . . ?
O9 Cr3 O12 94.31(5) . . ?
O9 Cr3 O7 176.20(5) . . ?
O12 Cr3 O7 87.52(5) . . ?
O9 Cr3 O8 82.51(5) . . ?
O12 Cr3 O8 93.72(5) . . ?
O7 Cr3 O8 94.05(5) . . ?
O9 Cr3 O6 95.92(5) . . ?
O12 Cr3 O6 167.34(5) . . ?
O7 Cr3 O6 82.71(5) . . ?
O8 Cr3 O6 94.98(5) . . ?
O9 Cr3 O13 94.62(5) . . ?
O12 Cr3 O13 82.63(5) . . ?
O7 Cr3 O13 88.92(5) . . ?
O8 Cr3 O13 175.20(5) . . ?
O6 Cr3 O13 89.13(5) . . ?
C31 O1 Cu1 122.25(10) . . ?
C31 O2 Cu2 112.31(10) . . ?
C31 O2 Cu1 105.80(10) . 2_566 ?
Cu2 O2 Cu1 141.25(5) . 2_566 ?
Cu2 O3 H3A 109.3 . . ?
Cu2 O3 H3B 109.4 . . ?
H3A O3 H3B 104.5 . . ?
C33 O4 Cu1 125.18(11) . . ?
C32 O6 Cr3 112.99(10) . . ?
C33 O7 Cr3 113.90(10) . . ?
C34 O8 Cr3 114.36(11) . . ?
C35 O9 Cr3 115.33(11) . . ?
C36 O12 Cr3 112.91(10) . . ?
C37 O13 Cr3 112.42(10) . . ?
C1 N1 C5 118.95(15) . . ?
C1 N1 Cu1 127.90(13) . . ?
C5 N1 Cu1 113.15(12) . . ?
C6 N2 C10 122.65(15) . . ?
C6 N2 Cu1 118.16(12) . . ?
C10 N2 Cu1 118.71(12) . . ?
C15 N3 C11 119.21(15) . . ?
C15 N3 Cu1 127.47(13) . . ?
C11 N3 Cu1 113.29(11) . . ?
C16 N4 C20 118.96(16) . . ?
C16 N4 Cu2 127.32(13) . . ?
C20 N4 Cu2 113.55(11) . . ?
C21 N5 C25 122.48(14) . . ?
C21 N5 Cu2 118.84(11) . . ?
C25 N5 Cu2 118.48(11) . . ?
C30 N6 C26 119.24(15) . . ?
C30 N6 Cu2 127.33(13) . . ?
C26 N6 Cu2 113.42(11) . . ?
N1 C1 C2 122.43(18) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.52(18) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.48(17) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.81(18) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.79(17) . . ?
N1 C5 C6 114.39(15) . . ?
C4 C5 C6 123.79(16) . . ?
N2 C6 C7 120.32(16) . . ?
N2 C6 C5 112.80(15) . . ?
C7 C6 C5 126.87(16) . . ?
C8 C7 C6 117.83(17) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C9 C8 C7 121.20(17) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 117.93(17) . . ?
C8 C9 H9 121 . . ?
C10 C9 H9 121 . . ?
N2 C10 C9 120.06(16) . . ?
N2 C10 C11 112.89(15) . . ?
C9 C10 C11 127.05(16) . . ?
N3 C11 C12 121.59(17) . . ?
N3 C11 C10 114.39(15) . . ?
C12 C11 C10 124.02(17) . . ?
C11 C12 C13 118.54(18) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.84(17) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.38(18) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
N3 C15 C14 122.43(18) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 C17 122.01(17) . . ?
N4 C16 H16 119 . . ?
C17 C16 H16 119 . . ?
C18 C17 C16 119.15(17) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.06(17) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.67(17) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N4 C20 C19 122.03(16) . . ?
N4 C20 C21 113.80(15) . . ?
C19 C20 C21 124.17(16) . . ?
N5 C21 C22 120.28(15) . . ?
N5 C21 C20 112.92(14) . . ?
C22 C21 C20 126.78(15) . . ?
C21 C22 C23 118.13(15) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 120.75(16) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 117.87(16) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
N5 C25 C24 120.48(15) . . ?
N5 C25 C26 112.92(14) . . ?
C24 C25 C26 126.60(16) . . ?
N6 C26 C27 121.86(16) . . ?
N6 C26 C25 114.35(15) . . ?
C27 C26 C25 123.78(16) . . ?
C26 C27 C28 118.17(17) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C29 C28 C27 119.90(17) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 118.78(17) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N6 C30 C29 122.05(17) . . ?
N6 C30 H30 119 . . ?
C29 C30 H30 119 . . ?
O2 C31 O1 124.94(14) . . ?
O2 C31 C31 118.01(17) . 2_566 ?
O1 C31 C31 117.05(17) . 2_566 ?
O5 C32 O6 126.44(15) . . ?
O5 C32 C33 119.31(15) . . ?
O6 C32 C33 114.20(14) . . ?
O4 C33 O7 126.00(15) . . ?
O4 C33 C32 119.69(15) . . ?
O7 C33 C32 114.28(14) . . ?
O11 C34 O8 125.94(17) . . ?
O11 C34 C35 119.82(16) . . ?
O8 C34 C35 114.23(15) . . ?
O10 C35 O9 126.90(17) . . ?
O10 C35 C34 119.65(16) . . ?
O9 C35 C34 113.45(15) . . ?
O15 C36 O12 126.18(16) . . ?
O15 C36 C37 119.52(16) . . ?
O12 C36 C37 114.29(14) . . ?
O14 C37 O13 125.84(16) . . ?
O14 C37 C36 119.86(15) . . ?
O13 C37 C36 114.30(14) . . ?
H19A O19 H19B 109.5 . . ?
H20A O20 H20B 109.5 . . ?
H21A O21 H21B 104.5 . . ?
H18A O18 H18B 104.7 . . ?
H16A O16 H16B 109.5 . . ?
H17A O17 H17B 104.5 . . ?
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 . 1.9280(14) ?
Cu1 O1 . 1.9313(12) ?
Cu1 N1 . 2.0310(15) ?
Cu1 N3 . 2.0457(15) ?
Cu1 O4 . 2.3455(12) ?
Cu1 O2 2_566 2.4377(12) ?
Cu2 N5 . 1.9252(14) ?
Cu2 O3 . 1.9406(12) ?
Cu2 N6 . 2.0291(15) ?
Cu2 N4 . 2.0369(15) ?
Cu2 O2 . 2.3912(12) ?
Cr3 O9 . 1.9602(12) ?
Cr3 O12 . 1.9696(12) ?
Cr3 O7 . 1.9739(12) ?
Cr3 O8 . 1.9779(13) ?
Cr3 O6 . 1.9836(12) ?
Cr3 O13 . 1.9855(12) ?
O1 C31 . 1.264(2) ?
O2 C31 . 1.242(2) ?
O3 H3A . 0.8501 ?
O3 H3B . 0.8502 ?
O4 C33 . 1.227(2) ?
O5 C32 . 1.221(2) ?
O6 C32 . 1.289(2) ?
O7 C33 . 1.279(2) ?
O8 C34 . 1.282(2) ?
O9 C35 . 1.283(2) ?
O10 C35 . 1.219(2) ?
O11 C34 . 1.230(2) ?
O12 C36 . 1.279(2) ?
O13 C37 . 1.284(2) ?
O14 C37 . 1.228(2) ?
O15 C36 . 1.225(2) ?
N1 C1 . 1.335(2) ?
N1 C5 . 1.356(2) ?
N2 C6 . 1.336(2) ?
N2 C10 . 1.338(2) ?
N3 C15 . 1.333(2) ?
N3 C11 . 1.355(2) ?
N4 C16 . 1.339(2) ?
N4 C20 . 1.355(2) ?
N5 C21 . 1.337(2) ?
N5 C25 . 1.339(2) ?
N6 C30 . 1.337(2) ?
N6 C26 . 1.358(2) ?
C1 C2 . 1.392(3) ?
C1 H1 . 0.93 ?
C2 C3 . 1.381(3) ?
C2 H2 . 0.93 ?
C3 C4 . 1.391(3) ?
C3 H3 . 0.93 ?
C4 C5 . 1.383(2) ?
C4 H4 . 0.93 ?
C5 C6 . 1.482(2) ?
C6 C7 . 1.390(2) ?
C7 C8 . 1.389(3) ?
C7 H7 . 0.93 ?
C8 C9 . 1.388(3) ?
C8 H8 . 0.93 ?
C9 C10 . 1.393(2) ?
C9 H9 . 0.93 ?
C10 C11 . 1.480(2) ?
C11 C12 . 1.388(2) ?
C12 C13 . 1.389(3) ?
C12 H12 . 0.93 ?
C13 C14 . 1.381(3) ?
C13 H13 . 0.93 ?
C14 C15 . 1.390(3) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C17 . 1.389(3) ?
C16 H16 . 0.93 ?
C17 C18 . 1.386(3) ?
C17 H17 . 0.93 ?
C18 C19 . 1.392(3) ?
C18 H18 . 0.93 ?
C19 C20 . 1.387(2) ?
C19 H19 . 0.93 ?
C20 C21 . 1.482(2) ?
C21 C22 . 1.386(2) ?
C22 C23 . 1.397(2) ?
C22 H22 . 0.93 ?
C23 C24 . 1.391(2) ?
C23 H23 . 0.93 ?
C24 C25 . 1.389(2) ?
C24 H24 . 0.93 ?
C25 C26 . 1.477(2) ?
C26 C27 . 1.391(2) ?
C27 C28 . 1.394(3) ?
C27 H27 . 0.93 ?
C28 C29 . 1.381(3) ?
C28 H28 . 0.93 ?
C29 C30 . 1.392(3) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
C31 C31 2_566 1.564(3) ?
C32 C33 . 1.560(2) ?
C34 C35 . 1.560(2) ?
C36 C37 . 1.557(2) ?
O19 H19A . 0.8502 ?
O19 H19B . 0.8499 ?
O20 H20A . 0.85 ?
O20 H20B . 0.8499 ?
O21 H21A . 0.8499 ?
O21 H21B . 0.8501 ?
O18 H18A . 0.7668 ?
O18 H18B . 0.7796 ?
O16 H16A . 0.8499 ?
O16 H16B . 0.8501 ?
O17 H17A . 0.85 ?
O17 H17B . 0.8501 ?
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
O3 H3A O1 0.85 2.56 3.0509(17) 118.1 . yes
O3 H3A O16 0.85 2.18 2.7667(16) 126.3 . yes
C4 H4 O12 0.93 2.48 3.120(2) 126.6 2_667 yes
C4 H4 O15 0.93 2.55 3.432(2) 159.1 2_667 yes
C7 H7 O15 0.93 2.31 3.181(2) 155.9 2_667 yes
C9 H9 O16 0.93 2.57 3.485(2) 166.3 2_556 yes
C17 H17 O14 0.93 2.52 3.374(2) 153.4 . yes
C22 H22 O5 0.93 2.51 3.087(2) 120.2 1_565 yes
C24 H24 O20 0.93 2.36 3.2916(18) 178.7 2_676 yes
C27 H27 O20 0.93 2.63 3.545(2) 168.3 2_676 yes
C30 H30 O21 0.93 2.45 3.110(2) 128.1 1_444 yes
