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#$Date: 2024-07-05 19:50:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716077.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_7716077
loop_
_publ_author_name
'Biswas, Sneha'
'Karim, Suhana'
'Bhunia, Pradip'
'Banerjee, Soumadip'
'Das, Abhijit K.'
'Das, Debasis'
_publ_section_title
;
 UV-assisted photochemical transformation of a tetranuclear copper(II)
 complex: a DFT supported study on β-lactamase inhibitory activity
 towards antibiotic resistance.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9979
_journal_page_last               9994
_journal_paper_doi               10.1039/d4dt00357h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C11 H17.2 Cl3.8 Cu2 N O5, H2 O'
_chemical_formula_sum            'C11 H19.2 Cl3.8 Cu2 N O6'
_chemical_formula_weight         523.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2024-03-29 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.046(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.390(6)
_cell_length_b                   11.810(4)
_cell_length_c                   20.204(5)
_cell_measurement_reflns_used    5740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.359
_cell_measurement_theta_min      2.740
_cell_volume                     3840(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0989
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.359
_diffrn_reflns_theta_min         2.740
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2102
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0744P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3158
_reflns_number_total             5740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00357h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716077--7716078.cif.
;
_cod_original_formula_sum        'C11 H19.20 Cl3.80 Cu2 N O6'
_cod_database_code               7716077
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11
 0.85 with sigma of 0.01
 O11-H11A
 0.85 with sigma of 0.01
 C12A-H11
 1.956675 with sigma of 0.02
 Cu1-H11
 2.685767 with sigma of 0.02
 C12B-H11A
 1.933016 with sigma of 0.02
 Cu1-H11A
 2.703651 with sigma of 0.02
3. Others
 Fixed Sof: H11(0.56) H11A(0.44) H13A(0.56) H13B(0.56) H13C(0.44) H13D(0.44)
 H23A(0.56) H23B(0.56) H23C(0.56) H23D(0.44) H23E(0.44) H23F(0.44) H18(0.2)
 Cl4(0.8) C12A(0.56) H12A(0.56) C12B(0.44) H12B(0.44)
4.a Free rotating group:
 O1(H,HA)
4.b Rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
4.c Ternary CH refined with riding coordinates:
 C12A(H12A), C12B(H12B)
4.d Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13(H13C,H13D)
4.e Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C19(H19), C18(H18)
4.f Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C23(H23D,H23E,H23F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu2 Cu 0.49693(3) 0.83597(5) 0.61526(4) 0.03584(16) Uani 1 1 d . . . . .
Cu1 Cu 0.65987(3) 0.76445(5) 0.65353(4) 0.03851(17) Uani 1 1 d D . . . .
Cl2 Cl 0.61554(7) 0.94341(10) 0.63696(8) 0.0444(3) Uani 1 1 d . . . . .
Cl1 Cl 0.74720(7) 0.74550(11) 0.83749(8) 0.0510(3) Uani 1 1 d . . . . .
Cl3 Cl 0.41951(9) 0.96301(11) 0.61231(9) 0.0561(3) Uani 1 1 d . . . . .
O22 O 0.56147(18) 0.7086(2) 0.62239(19) 0.0351(7) Uani 1 1 d . . . . .
O2 O 0.42633(19) 0.8424(3) 0.4812(2) 0.0412(7) Uani 1 1 d . . . . .
H2A H 0.418303 0.912523 0.461942 0.062 Uiso 1 1 d R U . . .
H2B H 0.375727 0.819359 0.451162 0.062 Uiso 1 1 d R U . . .
O11 O 0.7543(2) 0.8114(3) 0.6699(3) 0.0560(9) Uani 1 1 d D . . . .
H11 H 0.763(3) 0.867(3) 0.650(5) 0.084 Uiso 0.56 1 d D U P A 1
H11A H 0.776(4) 0.8735(19) 0.672(6) 0.084 Uiso 0.44 1 d D U P B 2
C17 C 0.5590(3) 0.3980(4) 0.6128(3) 0.0492(12) Uani 1 1 d . . . . .
H17 H 0.588117 0.337881 0.616664 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5413(3) 0.6012(4) 0.6162(3) 0.0345(9) Uani 1 1 d . . . . .
C16 C 0.5862(3) 0.5094(4) 0.6238(3) 0.0383(10) Uani 1 1 d . . . . .
C15 C 0.6581(3) 0.5227(4) 0.6377(3) 0.0474(12) Uani 1 1 d . . . . .
H15 H 0.682789 0.456953 0.640731 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4446(3) 0.4655(4) 0.5898(3) 0.0505(12) Uani 1 1 d . . . . .
H19 H 0.398126 0.450451 0.579849 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3566(3) 0.6513(5) 0.5743(4) 0.0626(15) Uani 1 1 d . . . . .
H22A H 0.316171 0.607758 0.519188 0.094 Uiso 1 1 calc R U . . .
H22B H 0.333163 0.723128 0.568187 0.094 Uiso 1 1 calc R U . . .
H22C H 0.372637 0.611116 0.625890 0.094 Uiso 1 1 calc R U . . .
O21 O 0.42796(19) 0.6689(3) 0.5885(2) 0.0466(8) Uani 1 1 d . . . . .
C13 C 0.7614(4) 0.6187(5) 0.6548(5) 0.0744(19) Uani 1 1 d . . . . .
H13A H 0.796533 0.553720 0.690750 0.089 Uiso 0.56 1 calc R U P C 1
H13B H 0.740626 0.611364 0.593960 0.089 Uiso 0.56 1 calc R U P C 1
H13C H 0.812120 0.602508 0.718068 0.089 Uiso 0.44 1 calc R U P D 2
H13D H 0.754251 0.560361 0.616026 0.089 Uiso 0.44 1 calc R U P D 2
O3 O 0.57315(19) 0.8188(3) 0.7492(2) 0.0489(8) Uani 1 1 d . . . . .
H3A H 0.584000 0.884249 0.776311 0.073 Uiso 1 1 d R U . . .
H3B H 0.622282 0.796691 0.773461 0.073 Uiso 1 1 d R U . . .
C23 C 0.8562(4) 0.7462(5) 0.6669(5) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.816580 0.759332 0.601739 0.118 Uiso 0.56 1 calc R U P E 1
H23B H 0.891867 0.684422 0.682256 0.118 Uiso 0.56 1 calc R U P E 1
H23C H 0.889007 0.813170 0.698796 0.118 Uiso 0.56 1 calc R U P E 1
H23D H 0.866319 0.826196 0.672179 0.118 Uiso 0.44 1 calc R U P F 2
H23E H 0.859096 0.713942 0.625605 0.118 Uiso 0.44 1 calc R U P F 2
H23F H 0.897446 0.711598 0.726466 0.118 Uiso 0.44 1 calc R U P F 2
C18 C 0.4893(3) 0.3780(4) 0.5962(4) 0.0533(13) Uani 1 1 d . . . . .
H18 H 0.471664 0.303832 0.589211 0.064 Uiso 0.2 1 calc R U P G 2
O1 O 0.7516(3) 0.9955(3) 0.5984(3) 0.0661(11) Uani 1 1 d G . . . .
H H 0.753903 1.057221 0.621694 0.099 Uiso 1 1 d G U . . .
HA H 0.710248 0.997150 0.540354 0.099 Uiso 1 1 d G U . . .
N14 N 0.6911(2) 0.6163(3) 0.6462(3) 0.0432(9) Uani 1 1 d . . . . .
C20 C 0.4697(3) 0.5756(4) 0.5982(3) 0.0390(10) Uani 1 1 d . . . . .
Cl4 Cl 0.45610(13) 0.23857(14) 0.57974(14) 0.0649(5) Uani 0.8 1 d . . P H 1
C12A C 0.8098(6) 0.7166(8) 0.6961(8) 0.049(2) Uani 0.56 1 d D . P I 1
H12A H 0.850588 0.707468 0.763112 0.059 Uiso 0.56 1 calc R U P I 1
C12B C 0.7688(10) 0.7250(12) 0.6292(12) 0.062(4) Uani 0.44 1 d D . P I 2
H12B H 0.726579 0.732054 0.561925 0.075 Uiso 0.44 1 calc R U P I 2
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
Cl3 Cu2 Cl2 110.07(5) . . ?
Cl3 Cu2 O21 100.60(9) . . ?
O22 Cu2 Cl2 76.33(9) . . ?
O22 Cu2 Cl3 173.10(9) . . ?
O22 Cu2 O21 73.20(11) . . ?
O2 Cu2 Cl2 87.90(10) . . ?
O2 Cu2 Cl3 94.04(10) . . ?
O2 Cu2 O22 88.70(12) . . ?
O2 Cu2 O21 86.83(12) . . ?
O21 Cu2 Cl2 149.17(8) . . ?
O3 Cu2 Cl2 90.59(10) . . ?
O3 Cu2 Cl3 91.18(11) . . ?
O3 Cu2 O22 86.08(13) . . ?
O3 Cu2 O2 174.77(14) . . ?
O3 Cu2 O21 91.93(14) . . ?
Cl2 Cu1 Cl1 95.89(5) . . ?
O22 Cu1 Cl2 89.28(9) . . ?
O22 Cu1 Cl1 89.47(9) . . ?
O22 Cu1 O11 172.26(14) . . ?
O11 Cu1 Cl2 94.05(11) . . ?
O11 Cu1 Cl1 97.12(12) . . ?
N14 Cu1 Cl2 169.53(12) . . ?
N14 Cu1 Cl1 94.29(12) . . ?
N14 Cu1 O22 93.27(15) . . ?
N14 Cu1 O11 82.24(15) . . ?
Cu1 Cl2 Cu2 82.24(4) . . ?
Cu1 O22 Cu2 111.38(14) . . ?
C21 O22 Cu2 121.8(3) . . ?
C21 O22 Cu1 126.4(3) . . ?
Cu2 O2 H2A 111.5 . . ?
Cu2 O2 H2B 110.7 . . ?
H2A O2 H2B 102.6 . . ?
Cu1 O11 H11 134(2) . . ?
Cu1 O11 H11A 138(3) . . ?
C12A O11 Cu1 112.6(4) . . ?
C12A O11 H11 110.0(19) . . ?
C12B O11 Cu1 109.6(6) . . ?
C12B O11 H11A 107(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
O22 C21 C16 123.7(4) . . ?
O22 C21 C20 118.8(4) . . ?
C20 C21 C16 117.4(4) . . ?
C17 C16 C21 120.3(4) . . ?
C17 C16 C15 116.0(4) . . ?
C21 C16 C15 123.6(4) . . ?
C16 C15 H15 117.0 . . ?
N14 C15 C16 125.9(4) . . ?
N14 C15 H15 117.0 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.3(5) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
C22 O21 Cu2 129.7(3) . . ?
C20 O21 Cu2 111.9(2) . . ?
C20 O21 C22 117.9(4) . . ?
H13A C13 H13B 107.6 . . ?
H13C C13 H13D 108.0 . . ?
N14 C13 H13A 108.7 . . ?
N14 C13 H13B 108.7 . . ?
N14 C13 H13C 109.3 . . ?
N14 C13 H13D 109.3 . . ?
C12A C13 H13A 108.7 . . ?
C12A C13 H13B 108.7 . . ?
C12A C13 N14 114.4(6) . . ?
C12B C13 H13C 109.3 . . ?
C12B C13 H13D 109.3 . . ?
C12B C13 N14 111.4(6) . . ?
Cu2 O3 H3A 111.6 . . ?
Cu2 O3 H3B 110.6 . . ?
H3A O3 H3B 102.6 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C12A C23 H23A 109.5 . . ?
C12A C23 H23B 109.5 . . ?
C12A C23 H23C 109.5 . . ?
C12B C23 H23D 109.5 . . ?
C12B C23 H23E 109.5 . . ?
C12B C23 H23F 109.5 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 Cl4 118.1(4) . . ?
C19 C18 H18 119.3 . . ?
C19 C18 Cl4 120.4(4) . . ?
H O1 HA 109.4 . . ?
C15 N14 Cu1 126.3(3) . . ?
C15 N14 C13 120.6(4) . . ?
C13 N14 Cu1 113.1(3) . . ?
C19 C20 C21 121.7(4) . . ?
O21 C20 C21 113.9(4) . . ?
O21 C20 C19 124.3(4) . . ?
O11 C12A C23 108.3(7) . . ?
O11 C12A H12A 108.9 . . ?
C13 C12A O11 107.7(7) . . ?
C13 C12A C23 114.0(7) . . ?
C13 C12A H12A 108.9 . . ?
C23 C12A H12A 108.9 . . ?
O11 C12B C23 107.7(10) . . ?
O11 C12B H12B 109.8 . . ?
C13 C12B O11 106.4(9) . . ?
C13 C12B C23 113.1(10) . . ?
C13 C12B H12B 109.8 . . ?
C23 C12B H12B 109.8 . . ?
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
Cu2 Cl2 2.6899(14) . ?
Cu2 Cl3 2.2619(14) . ?
Cu2 O22 2.021(3) . ?
Cu2 O2 1.972(3) . ?
Cu2 O21 2.326(3) . ?
Cu2 O3 1.963(3) . ?
Cu1 Cl2 2.2589(14) . ?
Cu1 Cl1 2.7535(16) . ?
Cu1 O22 1.939(3) . ?
Cu1 O11 1.979(3) . ?
Cu1 N14 1.928(4) . ?
O22 C21 1.323(5) . ?
O2 H2A 0.8782 . ?
O2 H2B 0.8777 . ?
O11 H11 0.861(10) . ?
O11 H11A 0.858(10) . ?
O11 C12A 1.471(10) . ?
O11 C12B 1.481(13) . ?
C17 H17 0.9300 . ?
C17 C16 1.401(6) . ?
C17 C18 1.371(7) . ?
C21 C16 1.412(6) . ?
C21 C20 1.409(6) . ?
C16 C15 1.438(6) . ?
C15 H15 0.9300 . ?
C15 N14 1.273(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(7) . ?
C19 C20 1.379(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 O21 1.428(5) . ?
O21 C20 1.367(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 N14 1.459(6) . ?
C13 C12A 1.397(11) . ?
C13 C12B 1.411(14) . ?
O3 H3A 0.8780 . ?
O3 H3B 0.8768 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C23 C12A 1.549(10) . ?
C23 C12B 1.550(14) . ?
C18 H18 0.9300 . ?
C18 Cl4 1.741(5) . ?
O1 H 0.8502 . ?
O1 HA 0.8499 . ?
C12A H12A 0.9800 . ?
C12B H12B 0.9800 . ?
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
Cu2 O22 C21 C16 -177.8(3) . . . . ?
Cu2 O22 C21 C20 4.2(5) . . . . ?
Cu2 O21 C20 C21 -3.8(4) . . . . ?
Cu2 O21 C20 C19 177.4(4) . . . . ?
Cu1 O22 C21 C16 -5.8(6) . . . . ?
Cu1 O22 C21 C20 176.2(3) . . . . ?
Cu1 O11 C12A C13 32.2(9) . . . . ?
Cu1 O11 C12A C23 156.0(5) . . . . ?
Cu1 O11 C12B C13 -42.4(12) . . . . ?
Cu1 O11 C12B C23 -164.1(6) . . . . ?
O22 C21 C16 C17 -177.4(4) . . . . ?
O22 C21 C16 C15 -1.1(7) . . . . ?
O22 C21 C20 C19 179.2(4) . . . . ?
O22 C21 C20 O21 0.4(6) . . . . ?
C17 C16 C15 N14 177.6(5) . . . . ?
C21 C16 C15 N14 1.1(8) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C16 C17 C18 Cl4 178.2(4) . . . . ?
C16 C21 C20 C19 1.1(6) . . . . ?
C16 C21 C20 O21 -177.8(4) . . . . ?
C16 C15 N14 Cu1 5.8(7) . . . . ?
C16 C15 N14 C13 -176.5(5) . . . . ?
C22 O21 C20 C21 -177.2(4) . . . . ?
C22 O21 C20 C19 4.0(7) . . . . ?
C18 C17 C16 C21 -1.3(7) . . . . ?
C18 C17 C16 C15 -177.9(5) . . . . ?
C18 C19 C20 C21 -2.1(7) . . . . ?
C18 C19 C20 O21 176.6(4) . . . . ?
N14 C13 C12A O11 -33.3(10) . . . . ?
N14 C13 C12A C23 -153.5(6) . . . . ?
N14 C13 C12B O11 42.5(13) . . . . ?
N14 C13 C12B C23 160.6(7) . . . . ?
C20 C21 C16 C17 0.6(6) . . . . ?
C20 C21 C16 C15 177.0(4) . . . . ?
C20 C19 C18 C17 1.4(8) . . . . ?
C20 C19 C18 Cl4 -176.5(4) . . . . ?
C12A C13 N14 Cu1 20.1(8) . . . . ?
C12A C13 N14 C15 -157.9(7) . . . . ?
C12B C13 N14 Cu1 -24.2(10) . . . . ?
C12B C13 N14 C15 157.8(9) . . . . ?
