#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/02/7060258.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_7060258
loop_
_publ_author_name
'Agarwal, Pratibha'
'Kumar, Akhilesh'
Richa,
'Verma, Indresh'
'Erande, Rohan D.'
'Kłak, Julia'
'Mota, Antonio J.'
'Arora, Himanshu'
'Rajput, Amit'
_publ_section_title
;
 The reversible inter-conversion of copper(ii) dimers bearing
 phenolate-based ligands in their monomers: theoretical and experimental
 viewpoints
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1203
_journal_page_last               1215
_journal_paper_doi               10.1039/D0NJ00484G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         '2(C23 H20 Cu N3 O), 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C48 H43 Cl2 Cu2 N7 O10'
_chemical_formula_weight         1075.87
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-18 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.915(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0585(8)
_cell_length_b                   13.6007(7)
_cell_length_c                   22.7597(12)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.287
_cell_measurement_theta_min      2.354
_cell_volume                     4591.7(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.354
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1584 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.7750.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0392P)²+7.6559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8968
_reflns_number_total             11361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00484g2.cif
_cod_data_source_block           31deca
_cod_depositor_comments
'Adding full bibliography for 7060257--7060260.cif.'
_cod_database_code               7060258
_shelx_shelxl_version_number     2016/6
_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   0.895
_shelx_estimated_absorpt_t_min   0.875
_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
2.a Secondary CH2 refined with riding coordinates:
 C7(H00A,H00B), C29(H01G,H01J), C30(H01L,H01M), C6(H01A,H01B), C14(H01C,H01D),
 C37(H01P,H01Q)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H00J), C12(H00P), C0AA(H00R), C22(H00S), C10(H00U), C21(H00X), C11(H00Y),
 C34(H00Z), C2(H011), C32(H015), C45(H018), C20(H01E), C35(H01N), C3(H01F),
 C33(H01R), C4(H01H), C16(H01I), C24(H01S), C19(H01K), C39(H01T), C44(H01U),
 C25(H01V), C17(H01O), C26(H01W), C27(H01X), C40(H01Y), C43(H01Z), C42(H01)
2.c Idealised Me refined as rotating group:
 C47(H0AA,H,HA)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.56393(2) 0.58728(2) 0.52064(2) 0.01436(8) Uani 1 1 d . . . . .
Cu2 Cu 0.43971(2) 0.51626(2) 0.93851(2) 0.01772(8) Uani 1 1 d . . . . .
Cl1 Cl 0.40800(5) 0.13374(5) 0.35745(3) 0.02274(14) Uani 1 1 d . . . . .
Cl2 Cl 0.27257(5) 0.78198(6) 0.81090(3) 0.03137(17) Uani 1 1 d . . . . .
O1 O 0.44036(12) 0.55099(14) 0.52193(8) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.47388(13) 0.58745(14) 1.01213(8) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.46831(14) 0.29351(16) 0.53107(9) 0.0165(4) Uani 1 1 d . . . . .
O4 O 0.34916(16) 0.20828(16) 0.32829(10) 0.0333(5) Uani 1 1 d . . . . .
O5 O 0.43820(15) 0.16164(17) 0.41883(9) 0.0319(5) Uani 1 1 d . . . . .
N2 N 0.31240(14) 0.38468(16) 0.49646(9) 0.0159(4) Uani 1 1 d . . . . .
O6 O 0.36104(16) 0.04177(16) 0.35533(10) 0.0359(5) Uani 1 1 d . . . . .
N6 N 0.49379(15) 0.41858(17) 1.12476(10) 0.0197(5) Uani 1 1 d . . . . .
N3 N 0.36103(15) 0.43706(16) 0.39341(9) 0.0169(4) Uani 1 1 d . . . . .
N4 N 0.68812(16) 0.50125(17) 1.04810(10) 0.0207(5) Uani 1 1 d . . . . .
N5 N 0.59838(15) 0.57976(17) 1.12778(10) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.48480(16) 0.1232(2) 0.32838(11) 0.0482(7) Uani 1 1 d . . . . .
O10 O 0.27753(19) 0.68880(19) 0.84042(13) 0.0501(7) Uani 1 1 d . . . . .
C13 C 0.38582(17) 0.58038(19) 0.55964(11) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.24384(19) 0.5686(2) 0.59452(12) 0.0216(6) Uani 1 1 d . . . . .
H00J H 0.186377 0.541780 0.591267 0.026 Uiso 1 1 calc R . . . .
O7 O 0.18274(19) 0.8177(3) 0.80219(14) 0.0669(9) Uani 1 1 d . . . . .
C8 C 0.29796(17) 0.54169(19) 0.55327(11) 0.0172(5) Uani 1 1 d . . . . .
O9 O 0.3272(2) 0.8499(2) 0.85016(11) 0.0572(8) Uani 1 1 d . . . . .
C5 C 0.40374(18) 0.2633(2) 0.56076(11) 0.0182(5) Uani 1 1 d . . . . .
C31 C 0.50254(18) 0.7212(2) 1.08008(12) 0.0196(5) Uani 1 1 d . . . . .
C12 C 0.41461(18) 0.64797(19) 0.60487(11) 0.0183(5) Uani 1 1 d . . . . .
H00P H 0.471937 0.675246 0.608549 0.022 Uiso 1 1 calc R . . . .
C7 C 0.26007(17) 0.47749(19) 0.50154(12) 0.0183(5) Uani 1 1 d . . . . .
H00A H 0.257641 0.515025 0.465061 0.022 Uiso 1 1 calc R . . . .
H00B H 0.198727 0.459975 0.504964 0.022 Uiso 1 1 calc R . . . .
C0AA C 0.54806(19) 0.2460(2) 0.54000(12) 0.0218(6) Uani 1 1 d . . . . .
H00R H 0.592718 0.266269 0.519107 0.026 Uiso 1 1 calc R . . . .
C22 C 0.45304(18) 0.5562(2) 0.35379(11) 0.0191(5) Uani 1 1 d . . . . .
H00S H 0.497001 0.550134 0.387698 0.023 Uiso 1 1 calc R . . . .
C23 C 0.37510(18) 0.49828(19) 0.34755(11) 0.0178(5) Uani 1 1 d . . . . .
C10 C 0.2734(2) 0.6339(2) 0.64005(12) 0.0238(6) Uani 1 1 d . . . . .
H00U H 0.236554 0.650242 0.667457 0.029 Uiso 1 1 calc R . . . .
O8 O 0.3054(2) 0.7787(2) 0.75640(12) 0.0638(9) Uani 1 1 d . . . . .
C36 C 0.47276(18) 0.6850(2) 1.02227(12) 0.0195(5) Uani 1 1 d . . . . .
C21 C 0.4648(2) 0.6221(2) 0.30999(12) 0.0234(6) Uani 1 1 d . . . . .
H00X H 0.516634 0.660386 0.314474 0.028 Uiso 1 1 calc R . . . .
C11 C 0.35838(19) 0.6750(2) 0.64453(12) 0.0225(6) Uani 1 1 d . . . . .
H00Y H 0.377959 0.720855 0.674238 0.027 Uiso 1 1 calc R . . . .
C34 C 0.44721(19) 0.8509(2) 0.98596(13) 0.0245(6) Uani 1 1 d . . . . .
H00Z H 0.428465 0.894071 0.954569 0.029 Uiso 1 1 calc R . . . .
C29 C 0.68377(19) 0.6295(2) 1.12092(13) 0.0244(6) Uani 1 1 d . . . . .
H01G H 0.720428 0.639153 1.159911 0.029 Uiso 1 1 calc R . . . .
H01J H 0.670328 0.693577 1.102892 0.029 Uiso 1 1 calc R . . . .
C2 C 0.5655(2) 0.1683(2) 0.57907(12) 0.0258(6) Uani 1 1 d . . . . .
H011 H 0.621155 0.136896 0.584689 0.031 Uiso 1 1 calc R . . . .
C15 C 0.28419(18) 0.3871(2) 0.38794(11) 0.0185(5) Uani 1 1 d . . . . .
C46 C 0.42289(19) 0.3532(2) 1.12035(12) 0.0222(6) Uani 1 1 d . . . . .
C30 C 0.52586(19) 0.6532(2) 1.13293(12) 0.0213(6) Uani 1 1 d . . . . .
H01L H 0.544866 0.692622 1.168368 0.026 Uiso 1 1 calc R . . . .
H01M H 0.471846 0.617932 1.138334 0.026 Uiso 1 1 calc R . . . .
C32 C 0.50590(19) 0.8225(2) 1.08890(13) 0.0246(6) Uani 1 1 d . . . . .
H015 H 0.526775 0.847070 1.126890 0.030 Uiso 1 1 calc R . . . .
C28 C 0.73572(19) 0.5695(2) 1.08259(12) 0.0224(6) Uani 1 1 d . . . . .
C6 C 0.31830(18) 0.3234(2) 0.55062(11) 0.0186(5) Uani 1 1 d . . . . .
H01A H 0.266638 0.279726 0.546487 0.022 Uiso 1 1 calc R . . . .
H01B H 0.316855 0.365322 0.584903 0.022 Uiso 1 1 calc R . . . .
C45 C 0.37393(19) 0.3277(2) 1.06392(13) 0.0239(6) Uani 1 1 d . . . . .
H018 H 0.388266 0.356654 1.029747 0.029 Uiso 1 1 calc R . . . .
C38 C 0.5356(2) 0.4446(2) 1.17860(12) 0.0227(6) Uani 1 1 d . . . . .
C18 C 0.30876(19) 0.5063(2) 0.29494(12) 0.0226(6) Uani 1 1 d . . . . .
C14 C 0.27091(17) 0.3293(2) 0.44212(11) 0.0185(5) Uani 1 1 d . . . . .
H01C H 0.207068 0.319782 0.442118 0.022 Uiso 1 1 calc R . . . .
H01D H 0.299043 0.265212 0.441673 0.022 Uiso 1 1 calc R . . . .
C20 C 0.3986(2) 0.6320(2) 0.25821(12) 0.0278(6) Uani 1 1 d . . . . .
H01E H 0.406510 0.677978 0.229321 0.033 Uiso 1 1 calc R . . . .
C35 C 0.44327(18) 0.7507(2) 0.97592(12) 0.0224(6) Uani 1 1 d . . . . .
H01N H 0.420791 0.726835 0.937977 0.027 Uiso 1 1 calc R . . . .
C37 C 0.6127(2) 0.5152(2) 1.18135(12) 0.0248(6) Uani 1 1 d . . . . .
H01P H 0.617436 0.555045 1.217093 0.030 Uiso 1 1 calc R . . . .
H01Q H 0.668617 0.478938 1.183115 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4988(2) 0.1378(2) 0.60981(12) 0.0275(6) Uani 1 1 d . . . . .
H01F H 0.509162 0.085749 0.636614 0.033 Uiso 1 1 calc R . . . .
C33 C 0.47884(19) 0.8875(2) 1.04235(14) 0.0268(6) Uani 1 1 d . . . . .
H01R H 0.481927 0.954959 1.048992 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4165(2) 0.1856(2) 0.60023(12) 0.0234(6) Uani 1 1 d . . . . .
H01H H 0.370565 0.165689 0.620092 0.028 Uiso 1 1 calc R . . . .
C16 C 0.21726(19) 0.3903(2) 0.33663(12) 0.0242(6) Uani 1 1 d . . . . .
H01I H 0.164970 0.353090 0.334395 0.029 Uiso 1 1 calc R . . . .
C24 C 0.7274(2) 0.4527(2) 1.00778(13) 0.0246(6) Uani 1 1 d . . . . .
H01S H 0.694333 0.405533 0.983804 0.029 Uiso 1 1 calc R . . . .
C19 C 0.3237(2) 0.5747(2) 0.25035(12) 0.0287(7) Uani 1 1 d . . . . .
H01K H 0.281602 0.580288 0.215447 0.034 Uiso 1 1 calc R . . . .
C39 C 0.5124(2) 0.4072(2) 1.23148(13) 0.0296(7) Uani 1 1 d . . . . .
H01T H 0.542750 0.428462 1.268363 0.035 Uiso 1 1 calc R . . . .
C44 C 0.3053(2) 0.2604(2) 1.05915(15) 0.0319(7) Uani 1 1 d . . . . .
H01U H 0.273935 0.243319 1.021689 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8147(2) 0.4707(2) 1.00092(14) 0.0300(7) Uani 1 1 d . . . . .
H01V H 0.840015 0.437442 0.972134 0.036 Uiso 1 1 calc R . . . .
C17 C 0.2303(2) 0.4488(2) 0.29015(13) 0.0272(6) Uani 1 1 d . . . . .
H01O H 0.187414 0.450693 0.255466 0.033 Uiso 1 1 calc R . . . .
C41 C 0.3981(2) 0.3107(2) 1.17227(13) 0.0288(6) Uani 1 1 d . . . . .
C26 C 0.8644(2) 0.5395(2) 1.03785(14) 0.0292(7) Uani 1 1 d . . . . .
H01W H 0.924110 0.551814 1.034631 0.035 Uiso 1 1 calc R . . . .
C27 C 0.8252(2) 0.5890(2) 1.07895(13) 0.0269(6) Uani 1 1 d . . . . .
H01X H 0.857962 0.635033 1.104100 0.032 Uiso 1 1 calc R . . . .
C40 C 0.4456(2) 0.3401(2) 1.22821(13) 0.0328(7) Uani 1 1 d . . . . .
H01Y H 0.431039 0.313253 1.262928 0.039 Uiso 1 1 calc R . . . .
N7 N 0.4958(2) -0.1397(3) 0.23788(14) 0.0524(9) Uani 1 1 d . . . . .
C43 C 0.2818(2) 0.2166(3) 1.11081(16) 0.0379(8) Uani 1 1 d . . . . .
H01Z H 0.235550 0.170445 1.107085 0.046 Uiso 1 1 calc R . . . .
C42 C 0.3262(2) 0.2416(3) 1.16545(15) 0.0372(8) Uani 1 1 d . . . . .
H01 H 0.309511 0.213282 1.199103 0.045 Uiso 1 1 calc R . . . .
C48 C 0.5499(3) -0.0817(3) 0.24669(15) 0.0413(8) Uani 1 1 d . . . . .
C47 C 0.6202(3) -0.0086(3) 0.2582(2) 0.0594(12) Uani 1 1 d . . . . .
H0AA H 0.636221 0.012471 0.221176 0.089 Uiso 1 1 calc GR . . . .
H H 0.672044 -0.036255 0.283149 0.089 Uiso 1 1 calc GR . . . .
HA H 0.598912 0.046783 0.278022 0.089 Uiso 1 1 calc GR . . . .
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'
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'
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'
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 79.97(8) . 3_666 ?
O1 Cu1 N1 94.52(8) . 3_666 ?
O1 Cu1 N2 169.20(8) . 3_666 ?
O1 Cu1 N3 108.03(8) . 3_666 ?
N1 Cu1 O1 117.64(8) 3_666 3_666 ?
N1 Cu1 N3 134.83(9) 3_666 3_666 ?
N2 Cu1 O1 92.09(8) 3_666 3_666 ?
N2 Cu1 N1 82.64(9) 3_666 3_666 ?
N2 Cu1 N3 80.95(9) 3_666 3_666 ?
N3 Cu1 O1 104.76(8) 3_666 3_666 ?
O2 Cu2 O2 79.91(8) . 3_667 ?
O2 Cu2 N6 107.37(9) . 3_667 ?
O2 Cu2 N4 92.69(9) . 3_667 ?
O2 Cu2 N5 168.96(9) . 3_667 ?
N6 Cu2 O2 109.05(8) 3_667 3_667 ?
N4 Cu2 O2 111.02(9) 3_667 3_667 ?
N4 Cu2 N6 137.65(9) 3_667 3_667 ?
N5 Cu2 O2 92.04(8) 3_667 3_667 ?
N5 Cu2 N6 82.32(9) 3_667 3_667 ?
N5 Cu2 N4 83.09(9) 3_667 3_667 ?
O4 Cl1 O5 109.21(14) . . ?
O4 Cl1 O6 109.87(14) . . ?
O4 Cl1 O3 109.91(15) . . ?
O6 Cl1 O5 109.47(14) . . ?
O6 Cl1 O3 109.22(16) . . ?
O3 Cl1 O5 109.14(14) . . ?
O10 Cl2 O9 107.37(17) . . ?
O7 Cl2 O10 109.89(18) . . ?
O7 Cl2 O9 107.2(2) . . ?
O8 Cl2 O10 112.74(19) . . ?
O8 Cl2 O7 111.0(2) . . ?
O8 Cl2 O9 108.40(18) . . ?
Cu1 O1 Cu1 100.03(8) . 3_666 ?
C13 O1 Cu1 128.98(16) . . ?
C13 O1 Cu1 125.66(16) . 3_666 ?
Cu2 O2 Cu2 100.09(8) . 3_667 ?
C36 O2 Cu2 126.34(16) . 3_667 ?
C36 O2 Cu2 129.38(17) . . ?
C5 N1 Cu1 114.76(17) . 3_666 ?
C5 N1 C0AA 118.8(2) . . ?
C0AA N1 Cu1 126.40(18) . 3_666 ?
C7 N2 Cu1 111.86(16) . 3_666 ?
C6 N2 Cu1 110.18(15) . 3_666 ?
C6 N2 C7 111.5(2) . . ?
C6 N2 C14 111.3(2) . . ?
C14 N2 Cu1 101.88(15) . 3_666 ?
C14 N2 C7 109.74(19) . . ?
C46 N6 Cu2 132.88(18) . 3_667 ?
C38 N6 Cu2 108.42(18) . 3_667 ?
C38 N6 C46 118.6(2) . . ?
C23 N3 Cu1 131.96(18) . 3_666 ?
C15 N3 Cu1 108.99(17) . 3_666 ?
C15 N3 C23 118.8(2) . . ?
C28 N4 Cu2 114.94(18) . 3_667 ?
C28 N4 C24 119.0(2) . . ?
C24 N4 Cu2 126.1(2) . 3_667 ?
C29 N5 Cu2 111.01(16) . 3_667 ?
C29 N5 C30 111.1(2) . . ?
C29 N5 C37 110.4(2) . . ?
C30 N5 Cu2 112.03(16) . 3_667 ?
C37 N5 Cu2 102.40(16) . 3_667 ?
C37 N5 C30 109.5(2) . . ?
O1 C13 C8 119.3(2) . . ?
O1 C13 C12 121.4(2) . . ?
C12 C13 C8 119.4(2) . . ?
C10 C9 C8 121.6(3) . . ?
C13 C8 C7 121.5(2) . . ?
C9 C8 C13 118.7(2) . . ?
C9 C8 C7 119.6(2) . . ?
N1 C5 C6 115.5(2) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 C6 122.3(2) . . ?
C36 C31 C30 121.7(2) . . ?
C32 C31 C36 118.7(3) . . ?
C32 C31 C30 119.6(2) . . ?
C11 C12 C13 120.5(3) . . ?
C8 C7 N2 114.6(2) . . ?
N1 C0AA C2 122.1(3) . . ?
C21 C22 C23 120.2(2) . . ?
N3 C23 C22 119.9(2) . . ?
N3 C23 C18 120.3(2) . . ?
C22 C23 C18 119.7(2) . . ?
C9 C10 C11 119.3(3) . . ?
O2 C36 C31 119.6(2) . . ?
O2 C36 C35 120.8(2) . . ?
C35 C36 C31 119.6(3) . . ?
C22 C21 C20 120.5(3) . . ?
C10 C11 C12 120.3(3) . . ?
C35 C34 C33 120.4(3) . . ?
N5 C29 C28 111.1(2) . . ?
C0AA C2 C3 118.9(3) . . ?
N3 C15 C14 115.3(2) . . ?
N3 C15 C16 123.4(3) . . ?
C16 C15 C14 121.3(2) . . ?
N6 C46 C45 120.1(2) . . ?
N6 C46 C41 120.8(3) . . ?
C45 C46 C41 119.1(3) . . ?
N5 C30 C31 114.7(2) . . ?
C33 C32 C31 121.5(3) . . ?
N4 C28 C29 115.8(2) . . ?
N4 C28 C27 121.5(3) . . ?
C27 C28 C29 122.5(3) . . ?
N2 C6 C5 111.1(2) . . ?
C44 C45 C46 120.4(3) . . ?
N6 C38 C37 116.8(2) . . ?
N6 C38 C39 123.1(3) . . ?
C39 C38 C37 120.1(3) . . ?
C19 C18 C23 118.4(3) . . ?
C17 C18 C23 118.8(3) . . ?
C17 C18 C19 122.8(3) . . ?
N2 C14 C15 108.7(2) . . ?
C19 C20 C21 120.4(3) . . ?
C34 C35 C36 120.5(3) . . ?
N5 C37 C38 109.9(2) . . ?
C2 C3 C4 119.2(3) . . ?
C34 C33 C32 119.3(3) . . ?
C5 C4 C3 119.0(3) . . ?
C17 C16 C15 118.9(3) . . ?
N4 C24 C25 122.2(3) . . ?
C20 C19 C18 120.7(3) . . ?
C40 C39 C38 119.4(3) . . ?
C45 C44 C43 120.5(3) . . ?
C24 C25 C26 118.6(3) . . ?
C16 C17 C18 119.7(3) . . ?
C46 C41 C42 118.8(3) . . ?
C40 C41 C46 118.2(3) . . ?
C40 C41 C42 123.1(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 118.9(3) . . ?
C39 C40 C41 119.9(3) . . ?
C42 C43 C44 120.2(3) . . ?
C43 C42 C41 121.0(3) . . ?
N7 C48 C47 179.2(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 O1 1.9302(18) . ?
Cu1 O1 2.1113(18) 3_666 ?
Cu1 N1 2.013(2) 3_666 ?
Cu1 N2 2.004(2) 3_666 ?
Cu1 N3 2.110(2) 3_666 ?
Cu2 O2 1.9270(18) . ?
Cu2 O2 2.1074(19) 3_667 ?
Cu2 N6 2.088(2) 3_667 ?
Cu2 N4 2.014(2) 3_667 ?
Cu2 N5 2.003(2) 3_667 ?
Cl1 O4 1.432(2) . ?
Cl1 O5 1.443(2) . ?
Cl1 O6 1.434(2) . ?
Cl1 O3 1.435(2) . ?
Cl2 O10 1.430(3) . ?
Cl2 O7 1.419(3) . ?
Cl2 O9 1.440(3) . ?
Cl2 O8 1.413(2) . ?
O1 C13 1.347(3) . ?
O2 C36 1.348(3) . ?
N1 C5 1.341(3) . ?
N1 C0AA 1.348(3) . ?
N2 C7 1.503(3) . ?
N2 C6 1.478(3) . ?
N2 C14 1.490(3) . ?
N6 C46 1.380(4) . ?
N6 C38 1.326(4) . ?
N3 C23 1.380(3) . ?
N3 C15 1.329(3) . ?
N4 C28 1.341(4) . ?
N4 C24 1.347(4) . ?
N5 C29 1.485(4) . ?
N5 C30 1.499(3) . ?
N5 C37 1.488(3) . ?
C13 C8 1.408(4) . ?
C13 C12 1.392(4) . ?
C9 C8 1.394(4) . ?
C9 C10 1.380(4) . ?
C8 C7 1.498(4) . ?
C5 C6 1.508(4) . ?
C5 C4 1.379(4) . ?
C31 C36 1.404(4) . ?
C31 C30 1.510(4) . ?
C31 C32 1.392(4) . ?
C12 C11 1.389(4) . ?
C0AA C2 1.376(4) . ?
C22 C23 1.401(4) . ?
C22 C21 1.374(4) . ?
C23 C18 1.425(4) . ?
C10 C11 1.384(4) . ?
C36 C35 1.395(4) . ?
C21 C20 1.412(4) . ?
C34 C35 1.382(4) . ?
C34 C33 1.382(4) . ?
C29 C28 1.508(4) . ?
C2 C3 1.383(4) . ?
C15 C14 1.505(4) . ?
C15 C16 1.406(4) . ?
C46 C45 1.410(4) . ?
C46 C41 1.422(4) . ?
C32 C33 1.386(4) . ?
C28 C27 1.390(4) . ?
C45 C44 1.371(4) . ?
C38 C37 1.500(4) . ?
C38 C39 1.405(4) . ?
C18 C19 1.423(4) . ?
C18 C17 1.405(4) . ?
C20 C19 1.358(5) . ?
C3 C4 1.383(4) . ?
C16 C17 1.365(4) . ?
C24 C25 1.371(4) . ?
C39 C40 1.352(5) . ?
C44 C43 1.416(4) . ?
C25 C26 1.388(4) . ?
C41 C40 1.406(4) . ?
C41 C42 1.422(5) . ?
C26 C27 1.366(4) . ?
N7 C48 1.127(5) . ?
C43 C42 1.350(5) . ?
C48 C47 1.443(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350058
