#------------------------------------------------------------------------------
#$Date: 2019-09-18 06:21:52 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233922.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_7233922
loop_
_publ_author_name
'Ferrer, Sacramento'
'Hernández-Gil, Javier'
'Valverde-Muñoz, Francisco Javier'
'Lloret, Francisco'
'Castiñeiras, Alfonso'
_publ_section_title
;
 Hexanuclear Cu3O--3Cu triazole-based units as novel core motifs for high
 nuclearity copper(ii) frameworks
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              29357
_journal_paper_doi               10.1039/C9RA05922A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C48 H72 Cl5 Cu12 N36 O46, 3(Cl O4), 6(H2 O)'
_chemical_formula_sum            'C48 H84 Cl8 Cu12 N36 O64'
_chemical_formula_weight         3235.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-06-23 deposited with the CCDC.    2019-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   20.811(3)
_cell_length_b                   20.811(3)
_cell_length_c                   22.620(3)
_cell_measurement_reflns_used    4033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.185
_cell_measurement_theta_min      2.26
_cell_volume                     8484(2)
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.681
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.681
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47107
_diffrn_reflns_point_group_measured_fraction_full 0.681
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.056
_diffrn_reflns_theta_min         2.154
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       prism
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1790P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2271
_reflns_number_total             3580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra05922a2.cif
_cod_data_source_block           12acsf02
_cod_original_cell_volume        8484(3)
_cod_database_code               7233922
_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   0.690
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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
Cu1 Cu 0.59903(5) 0.22695(5) 0.10218(5) 0.0403(4) Uani 1 1 d . . .
Cu2A Cu 0.31187(19) 0.04440(18) 0.1213(2) 0.0788(12) Uani 0.5 1 d . . P
Cu2B Cu 0.30418(17) 0.05280(16) 0.0810(2) 0.0689(11) Uani 0.5 1 d . . P
Cl1 Cl 0.6667 0.3333 -0.02855(19) 0.0530(10) Uani 1 3 d DS T P
O11 O 0.6236(4) 0.2615(4) -0.0049(3) 0.093(2) Uani 1 1 d D . .
O12 O 0.6667 0.3333 -0.0897(5) 0.115(5) Uani 1 3 d DS T P
Cl2 Cl 0.6026(2) 0.1830(2) 0.2500 0.0913(13) Uani 1 2 d DS T P
O21 O 0.5595(4) 0.1741(5) 0.1997(3) 0.102(3) Uani 1 1 d D . .
O22 O 0.6623(9) 0.2578(8) 0.2500 0.243(13) Uani 1 2 d DS T P
O23 O 0.6296(11) 0.1333(11) 0.2500 0.251(12) Uani 1 2 d DS T P
O1 O 0.6667 0.3333 0.1252(4) 0.037(2) Uani 1 3 d S T P
O2A O 0.2075(10) -0.0359(12) 0.1377(17) 0.180(11) Uani 0.5 1 d . . P
O2B O 0.1994(10) -0.0218(9) 0.0594(15) 0.164(11) Uani 0.5 1 d . . P
O3A O 0.3034(9) 0.1121(8) 0.1749(12) 0.118(9) Uani 0.5 1 d . . P
O3B O 0.2694(10) 0.1229(10) 0.1073(15) 0.153(11) Uani 0.5 1 d . . P
O4A O 0.262(2) 0.085(3) 0.0547(15) 0.48(5) Uani 0.5 1 d . . P
O4B O 0.275(2) 0.064(4) 0.1813(19) 0.54(7) Uani 0.5 1 d . . P
O17 O 0.5265(3) 0.1243(3) 0.0806(2) 0.0468(14) Uani 1 1 d . . .
N11 N 0.3393(4) -0.0188(4) 0.0724(4) 0.077(3) Uani 1 1 d . . .
N18 N 0.4133(4) 0.1219(4) 0.0936(4) 0.066(2) Uani 1 1 d . . .
N20 N 0.5186(3) 0.2458(3) 0.1003(3) 0.0440(18) Uani 1 1 d . . .
N21 N 0.6830(3) 0.2101(3) 0.1038(3) 0.0426(17) Uani 1 1 d . . .
N22 N 0.6398(4) 0.0821(4) 0.1141(4) 0.089(3) Uani 1 1 d . . .
H22A H 0.5927 0.0696 0.1144 0.106 Uiso 1 1 d R U .
H22B H 0.6523 0.0474 0.1157 0.106 Uiso 1 1 d R U .
N23 N 0.4092(4) 0.2350(4) 0.1037(4) 0.068(2) Uani 1 1 d . . .
C12 C 0.2973(6) -0.0920(6) 0.0630(5) 0.093(4) Uani 1 1 d . . .
H12 H 0.2450 -0.1142 0.0667 0.111 Uiso 1 1 d R U .
C13 C 0.3300(7) -0.1341(6) 0.0492(5) 0.091(4) Uani 1 1 d . . .
H13 H 0.2986 -0.1844 0.0377 0.110 Uiso 1 1 d R U .
C14 C 0.4063(6) -0.1038(5) 0.0493(5) 0.076(3) Uani 1 1 d . . .
H14 H 0.4292 -0.1329 0.0428 0.091 Uiso 1 1 d R U .
C15 C 0.4481(5) -0.0301(4) 0.0605(4) 0.058(2) Uani 1 1 d . . .
H15 H 0.5007 -0.0064 0.0610 0.069 Uiso 1 1 d R U .
C16 C 0.4153(5) 0.0113(4) 0.0726(4) 0.057(2) Uani 1 1 d . . .
C17 C 0.4561(5) 0.0937(4) 0.0833(4) 0.051(2) Uani 1 1 d . . .
C19 C 0.4483(4) 0.1988(5) 0.1001(4) 0.054(2) Uani 1 1 d . . .
C22 C 0.6917(5) 0.1529(5) 0.1071(4) 0.059(3) Uani 1 1 d . . .
Cl3 Cl 0.2974(3) 0.2770(3) 0.2500 0.130(2) Uani 1 2 d DS T P
O31 O 0.3225(8) 0.2564(8) 0.1995(6) 0.227(7) Uani 1 1 d D . .
O32 O 0.2210(7) 0.2435(11) 0.2500 0.293(16) Uani 1 2 d DS T P
O33 O 0.3309(13) 0.3556(8) 0.2500 0.293(15) Uani 1 2 d DS T P
O5 O 0.4213(8) 0.1856(10) 0.2500 0.149(6) Uani 1 2 d S T P
O6 O 0.3127(7) 0.5499(7) 0.2500 0.099(3) Uani 1 2 d S T P
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
N20 Cu1 N21 178.7(3) . . y
N20 Cu1 O17 86.7(2) . . y
N21 Cu1 O17 94.5(2) . . y
N20 Cu1 O1 88.98(18) . . y
N21 Cu1 O1 89.80(17) . . y
O17 Cu1 O1 175.61(16) . . y
N20 Cu1 O21 88.9(3) . . y
N21 Cu1 O21 91.8(3) . . y
O17 Cu1 O21 80.2(3) . . y
O1 Cu1 O21 99.0(3) . . y
N20 Cu1 O11 89.6(3) . . y
N21 Cu1 O11 89.9(3) . . y
O17 Cu1 O11 90.4(2) . . y
O1 Cu1 O11 90.2(3) . . y
O21 Cu1 O11 170.6(3) . . y
N20 Cu1 Cu1 118.58(18) . 3_655 ?
N21 Cu1 Cu1 60.09(17) . 3_655 ?
O17 Cu1 Cu1 150.95(16) . 3_655 ?
O1 Cu1 Cu1 33.22(10) . 3_655 ?
O21 Cu1 Cu1 112.17(17) . 3_655 ?
O11 Cu1 Cu1 76.63(16) . 3_655 ?
N20 Cu1 Cu1 58.60(18) . 5_665 ?
N21 Cu1 Cu1 120.08(17) . 5_665 ?
O17 Cu1 Cu1 142.96(16) . 5_665 ?
O1 Cu1 Cu1 33.22(11) . 5_665 ?
O21 Cu1 Cu1 109.1(2) . 5_665 ?
O11 Cu1 Cu1 77.85(16) . 5_665 ?
Cu1 Cu1 Cu1 60.0 3_655 5_665 ?
N20 Cu1 Cu2A 49.54(19) . . ?
N21 Cu1 Cu2A 131.79(17) . . ?
O17 Cu1 Cu2A 41.98(15) . . ?
O1 Cu1 Cu2A 133.78(11) . . ?
O21 Cu1 Cu2A 65.85(17) . . ?
O11 Cu1 Cu2A 106.38(17) . . ?
Cu1 Cu1 Cu2A 166.94(5) 3_655 . ?
Cu1 Cu1 Cu2A 107.75(5) 5_665 . ?
N20 Cu1 Cu2B 46.36(18) . . ?
N21 Cu1 Cu2B 134.93(17) . . ?
O17 Cu1 Cu2B 41.03(15) . . ?
O1 Cu1 Cu2B 134.58(6) . . ?
O21 Cu1 Cu2B 76.12(17) . . ?
O11 Cu1 Cu2B 96.18(17) . . ?
Cu1 Cu1 Cu2B 164.05(5) 3_655 . ?
Cu1 Cu1 Cu2B 104.82(5) 5_665 . ?
Cu2A Cu1 Cu2B 10.27(4) . . ?
N20 Cu1 Cu1 91.3(2) . 10_556 ?
N21 Cu1 Cu1 88.9(2) . 10_556 ?
O17 Cu1 Cu1 104.40(16) . 10_556 ?
O1 Cu1 Cu1 75.0(3) . 10_556 ?
O21 Cu1 Cu1 24.20(19) . 10_556 ?
O11 Cu1 Cu1 165.17(16) . 10_556 ?
Cu1 Cu1 Cu1 90.0 3_655 10_556 ?
Cu1 Cu1 Cu1 90.0 5_665 10_556 ?
Cu2A Cu1 Cu1 85.27(5) . 10_556 ?
Cu2B Cu1 Cu1 95.12(5) . 10_556 ?
N20 Cu1 Cu1 77.7(2) . 8_666 ?
N21 Cu1 Cu1 102.01(19) . 8_666 ?
O17 Cu1 Cu1 125.50(16) . 8_666 ?
O1 Cu1 Cu1 52.6(2) . 8_666 ?
O21 Cu1 Cu1 48.1(2) . 8_666 ?
O11 Cu1 Cu1 140.28(16) . 8_666 ?
Cu1 Cu1 Cu1 77.022(6) 3_655 8_666 ?
Cu1 Cu1 Cu1 63.312(13) 5_665 8_666 ?
Cu2A Cu1 Cu1 93.63(5) . 8_666 ?
Cu2B Cu1 Cu1 101.22(5) . 8_666 ?
Cu1 Cu1 Cu1 26.688(13) 10_556 8_666 ?
O3A Cu2A O2A 92.1(9) . . y
O3A Cu2A N11 169.4(8) . . y
O2A Cu2A N11 95.8(8) . . y
O3A Cu2A N18 93.0(5) . . y
O2A Cu2A N18 172.5(11) . . y
N11 Cu2A N18 79.9(3) . . y
O3A Cu2A O4A 86(2) . . y
O2A Cu2A O4A 85.7(14) . . y
N11 Cu2A O4A 102(2) . . y
N18 Cu2A O4A 89.2(10) . . y
O3A Cu2A Cu1 90.6(5) . . ?
O2A Cu2A Cu1 169.8(10) . . ?
N11 Cu2A Cu1 80.5(2) . . ?
N18 Cu2A Cu1 15.5(3) . . ?
O4A Cu2A Cu1 104.3(9) . . ?
N11 Cu2B O2B 93.5(5) . . y
N11 Cu2B N18 80.8(3) . . y
O2B Cu2B N18 172.3(8) . . y
N11 Cu2B O3B 168.5(11) . . y
O2B Cu2B O3B 89.3(7) . . y
N18 Cu2B O3B 97.3(6) . . y
N11 Cu2B O4B 112.3(17) . . y
O2B Cu2B O4B 94.4(14) . . y
N18 Cu2B O4B 92.7(11) . . y
O3B Cu2B O4B 56.3(18) . . y
N11 Cu2B Cu1 77.8(2) . . ?
O2B Cu2B Cu1 168.2(7) . . ?
N18 Cu2B Cu1 4.1(2) . . ?
O3B Cu2B Cu1 100.8(5) . . ?
O4B Cu2B Cu1 96.3(10) . . ?
O12 Cl1 O11 112.3(3) . 5_665 ?
O12 Cl1 O11 112.3(3) . . ?
O11 Cl1 O11 106.5(4) 5_665 . ?
O12 Cl1 O11 112.3(3) . 3_655 ?
O11 Cl1 O11 106.5(4) 5_665 3_655 ?
O11 Cl1 O11 106.5(4) . 3_655 ?
Cl1 O11 Cu1 127.0(5) . . ?
O23 Cl2 O21 111.5(6) . . ?
O23 Cl2 O21 111.5(6) . 10_556 ?
O21 Cl2 O21 108.5(7) . 10_556 ?
O23 Cl2 O22 110.7(9) . . ?
O21 Cl2 O22 107.2(6) . . ?
O21 Cl2 O22 107.2(6) 10_556 . ?
Cl2 O21 Cu1 129.1(4) . . ?
Cu1 O1 Cu1 113.6(2) 3_655 . y
Cu1 O1 Cu1 113.6(2) 3_655 5_665 y
Cu1 O1 Cu1 113.6(2) . 5_665 y
Cu1 O1 O1 105.0(3) 3_655 8_666 ?
Cu1 O1 O1 105.0(3) . 8_666 ?
Cu1 O1 O1 105.0(3) 5_665 8_666 ?
C17 O17 Cu1 126.7(5) . . ?
C12 N11 C16 117.8(9) . . ?
C12 N11 Cu2B 126.6(7) . . ?
C16 N11 Cu2B 115.5(6) . . ?
C12 N11 Cu2A 126.4(7) . . ?
C16 N11 Cu2A 109.7(6) . . ?
Cu2B N11 Cu2A 27.80(15) . . ?
C17 N18 C19 116.8(7) . . ?
C17 N18 Cu2B 115.7(6) . . ?
C19 N18 Cu2B 126.1(6) . . ?
C17 N18 Cu2A 111.9(6) . . ?
C19 N18 Cu2A 128.5(6) . . ?
Cu2B N18 Cu2A 27.53(15) . . ?
C19 N20 N21 107.3(6) . 5_665 ?
C19 N20 Cu1 128.6(6) . . ?
N21 N20 Cu1 123.9(4) 5_665 . ?
C22 N21 N20 106.9(6) . 3_655 ?
C22 N21 Cu1 135.9(6) . . ?
N20 N21 Cu1 117.2(4) 3_655 . ?
C22 N22 H22A 119.6 . . ?
C22 N22 H22B 120.3 . . ?
H22A N22 H22B 120.0 . . ?
C19 N23 C22 105.3(7) . 5_665 ?
N11 C12 C13 120.4(10) . . ?
N11 C12 H12 118.4 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 121.6(10) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 118.2 . . ?
C15 C14 C13 117.1(10) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 122.4 . . ?
C14 C15 C16 120.7(9) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 N11 122.1(8) . . ?
C15 C16 C17 125.2(8) . . ?
N11 C16 C17 112.6(8) . . ?
O17 C17 N18 131.0(7) . . ?
O17 C17 C16 114.4(7) . . ?
N18 C17 C16 114.6(8) . . ?
N20 C19 N23 110.2(7) . . ?
N20 C19 N18 127.9(7) . . ?
N23 C19 N18 121.9(7) . . ?
N21 C22 N22 128.2(8) . . ?
N21 C22 N23 110.3(7) . 3_655 ?
N22 C22 N23 121.5(8) . 3_655 ?
O32 Cl3 O31 110.8(7) . 10_556 ?
O32 Cl3 O31 110.8(7) . . ?
O31 Cl3 O31 108.3(14) 10_556 . ?
O32 Cl3 O33 111.0(10) . . ?
O31 Cl3 O33 107.9(7) 10_556 . ?
O31 Cl3 O33 107.9(7) . . ?
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 N20 1.903(6) . y
Cu1 N21 1.947(6) . y
Cu1 O17 1.964(5) . y
Cu1 O1 2.009(3) . y
Cu1 O21 2.417(7) . y
Cu1 O11 2.506(8) . y
Cu1 Cu1 3.3616(16) 3_655 y
Cu1 Cu1 3.3616(16) 5_665 y
Cu1 Cu2A 5.256(3) . y
Cu1 Cu2B 5.365(3) . y
Cu1 Cu1 6.687(2) 10_556 y
Cu1 Cu1 7.485(2) 8_666 y
Cu2A O3A 1.933(18) . y
Cu2A O2A 2.005(18) . y
Cu2A N11 2.009(9) . y
Cu2A N18 2.011(8) . y
Cu2A O4A 2.21(4) . y
Cu2B N11 1.971(8) . y
Cu2B O2B 2.005(19) . y
Cu2B N18 2.010(8) . y
Cu2B O3B 2.014(16) . y
Cu2B O4B 2.39(6) . y
Cl1 O12 1.384(12) . ?
Cl1 O11 1.408(7) 5_665 ?
Cl1 O11 1.408(7) . ?
Cl1 O11 1.408(7) 3_655 ?
Cl2 O23 1.402(11) . ?
Cl2 O21 1.403(7) . ?
Cl2 O21 1.403(7) 10_556 ?
Cl2 O22 1.425(11) . ?
O1 Cu1 2.009(3) 3_655 y
O1 Cu1 2.009(3) 5_665 y
O1 O1 5.648(18) 8_666 y
O17 C17 1.275(10) . ?
N11 C12 1.341(12) . ?
N11 C16 1.379(11) . ?
N18 C17 1.308(11) . ?
N18 C19 1.397(11) . ?
N20 C19 1.290(10) . ?
N20 N21 1.403(8) 5_665 ?
N21 C22 1.290(10) . ?
N21 N20 1.403(8) 3_655 ?
N22 C22 1.332(11) . ?
N22 H22A 0.8804 . ?
N22 H22B 0.8804 . ?
N23 C19 1.359(11) . ?
N23 C22 1.362(11) 5_665 ?
C12 C13 1.387(15) . ?
C12 H12 0.9505 . ?
C13 C14 1.385(14) . ?
C13 H13 0.9505 . ?
C14 C15 1.356(11) . ?
C14 H14 0.9505 . ?
C15 C16 1.369(12) . ?
C15 H15 0.9505 . ?
C16 C17 1.505(11) . ?
C22 N23 1.362(11) 3_655 ?
Cl3 O32 1.381(13) . ?
Cl3 O31 1.409(10) 10_556 ?
Cl3 O31 1.409(10) . ?
Cl3 O33 1.422(14) . ?
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
N22 H22A O17 0.88 2.31 2.996(10) 134.6 .
N22 H22B O31 0.88 2.57 3.037(16) 113.8 3_655
C12 H12 O2B 0.95 2.54 3.05(2) 113.4 .
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_4
O12 Cl1 O11 Cu1 -177.8(3) . .
O11 Cl1 O11 Cu1 -54.4(5) 5_665 .
O11 Cl1 O11 Cu1 58.9(5) 3_655 .
O23 Cl2 O21 Cu1 -84.8(10) . .
O21 Cl2 O21 Cu1 152.0(3) 10_556 .
O22 Cl2 O21 Cu1 36.6(10) . .
C16 N11 C12 C13 -5.3(17) . .
Cu2B N11 C12 C13 170.4(9) . .
Cu2A N11 C12 C13 -154.8(9) . .
N11 C12 C13 C14 5.5(19) . .
C12 C13 C14 C15 -3.6(18) . .
C13 C14 C15 C16 1.8(16) . .
C14 C15 C16 N11 -1.8(15) . .
C14 C15 C16 C17 -177.5(9) . .
C12 N11 C16 C15 3.6(15) . .
Cu2B N11 C16 C15 -172.6(7) . .
Cu2A N11 C16 C15 157.9(8) . .
C12 N11 C16 C17 179.7(9) . .
Cu2B N11 C16 C17 3.6(11) . .
Cu2A N11 C16 C17 -25.9(10) . .
Cu1 O17 C17 N18 8.9(14) . .
Cu1 O17 C17 C16 -171.2(5) . .
C19 N18 C17 O17 3.8(15) . .
Cu2B N18 C17 O17 171.1(8) . .
Cu2A N18 C17 O17 -159.1(8) . .
C19 N18 C17 C16 -176.1(8) . .
Cu2B N18 C17 C16 -8.8(10) . .
Cu2A N18 C17 C16 21.0(10) . .
C15 C16 C17 O17 -0.4(13) . .
N11 C16 C17 O17 -176.4(8) . .
C15 C16 C17 N18 179.5(9) . .
N11 C16 C17 N18 3.5(12) . .
N21 N20 C19 N23 -0.3(10) 5_665 .
Cu1 N20 C19 N23 174.8(6) . .
N21 N20 C19 N18 175.9(9) 5_665 .
Cu1 N20 C19 N18 -9.1(14) . .
C22 N23 C19 N20 -1.1(10) 5_665 .
C22 N23 C19 N18 -177.5(9) 5_665 .
C17 N18 C19 N20 -4.1(14) . .
Cu2B N18 C19 N20 -169.8(7) . .
Cu2A N18 C19 N20 155.5(8) . .
C17 N18 C19 N23 171.7(9) . .
Cu2B N18 C19 N23 6.0(13) . .
Cu2A N18 C19 N23 -28.7(13) . .
N20 N21 C22 N22 176.3(10) 3_655 .
Cu1 N21 C22 N22 -4.3(16) . .
N20 N21 C22 N23 -2.2(10) 3_655 3_655
Cu1 N21 C22 N23 177.1(6) . 3_655
