#------------------------------------------------------------------------------
#$Date: 2016-02-17 15:57:32 +0200 (Wed, 17 Feb 2016) $
#$Revision: 176625 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/03/2020322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020322
loop_
_publ_author_name
'Khosa, Muhammad Kaleem'
'Wood, Paul T.'
'Humphrey, Simon M.'
'Harrison, William T. A.'
_publ_section_title
;
 An unusual coordination polymer containing Cu⁺ ions and featuring
 possible Cu···Cu `cuprophilic' interactions:
 poly[di-μ-chlorido-(μ₄-3,5-diaminobenzoato-κ⁴O:O':N:N')tricopper(I)(3
 Cu---Cu)]
;
_journal_coeditor_code           SK3607
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              63
_journal_page_last               67
_journal_paper_doi               10.1107/S205322961502330X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu3 (C7 H7 CN2 O2) Cl2]'
_chemical_formula_moiety         'C7 H7 Cl2 Cu3 N2 O2'
_chemical_formula_sum            'C7 H7 Cl2 Cu3 N2 O2'
_chemical_formula_weight         412.67
_chemical_name_systematic
'Poly[di-μ-chlorido-(μ-3,5-diaminobenzoato-κ²O:O')tricopper(I)(3 Cu---Cu)]'
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.8395(7)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.4127(2)
_cell_length_b                   10.8942(2)
_cell_length_c                   20.2348(4)
_cell_measurement_reflns_used    23785
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.0
_cell_volume                     3071.20(9)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and ATOMS (Dowty, 2004)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.082
_exptl_absorpt_coefficient_mu    6.676
_exptl_absorpt_correction_T_max  0.4550
_exptl_absorpt_correction_T_min  0.1805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         3.395
_refine_diff_density_min         -2.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0688
_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)+(0.1163P)²+23.2868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                4798
_reflns_number_total             5987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3607sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2020322.cif.

 Adding full bibliography for 2020322.cif.
;
_cod_database_code               2020322
_cod_database_fobs_code          2020322
_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.
;
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_type_symbol
_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
Cu Cu1 0.46131(6) -0.15788(7) 0.11250(4) 0.0217(2) Uani d 1
Cu Cu2 0.37595(6) -0.15297(7) 0.21918(5) 0.0228(2) Uani d 1
Cu Cu3 0.26100(8) 0.15557(9) 0.44481(5) 0.0351(3) Uani d 1
Cu Cu4 0.25123(7) 0.12385(8) 0.57694(5) 0.0286(3) Uani d 1
Cu Cu5 0.08697(7) -0.14980(8) 0.77262(5) 0.0325(3) Uani d 1
Cu Cu6 0.08418(7) -0.12935(8) 0.90781(5) 0.0275(3) Uani d 1
Cu Cu7 0.5000 0.0000 0.0000 0.0177(3) Uani d 1
Cu Cu8 0.32887(5) -0.00559(7) 0.33262(4) 0.0199(2) Uani d 1
Cu Cu9 0.17070(5) 0.00558(7) 0.67278(4) 0.0206(2) Uani d 1
Cu Cu10 0.0000 0.0000 1.0000 0.0205(3) Uani d 1
C C1 0.4207(4) 0.2083(6) 0.1627(3) 0.0097(12) Uani d 1
C C2 0.4815(4) 0.2722(5) 0.1312(3) 0.0104(11) Uani d 1
H H2 0.5227 0.2291 0.1094 0.013 Uiso calc 1
C C3 0.4813(4) 0.3997(5) 0.1322(3) 0.0106(11) Uani d 1
C C4 0.4220(4) 0.4639(6) 0.1635(3) 0.0113(12) Uani d 1
H H4 0.4218 0.5511 0.1634 0.014 Uiso calc 1
C C5 0.3622(4) 0.3990(5) 0.1954(3) 0.0107(11) Uani d 1
C C6 0.3601(4) 0.2720(5) 0.1953(3) 0.0096(11) Uani d 1
H H6 0.3185 0.2288 0.2168 0.012 Uiso calc 1
C C7 0.4201(4) 0.0721(6) 0.1633(3) 0.0110(12) Uani d 1
N N1 0.5492(4) 0.4670(5) 0.1044(3) 0.0145(10) Uani d 1
H H1A 0.5233 0.5407 0.0883 0.017 Uiso calc 1
H H1B 0.5606 0.4243 0.0686 0.017 Uiso calc 1
N N2 0.2977(4) 0.4666(5) 0.2273(3) 0.0147(11) Uani d 1
H H2A 0.3248 0.5405 0.2419 0.018 Uiso calc 1
H H2B 0.2915 0.4243 0.2647 0.018 Uiso calc 1
C C8 0.2549(4) -0.2226(5) 0.4944(3) 0.0092(11) Uani d 1
C C9 0.3132(4) -0.2847(5) 0.4599(3) 0.0104(11) Uani d 1
H H9 0.3537 -0.2406 0.4379 0.013 Uiso calc 1
C C10 0.3110(4) -0.4128(5) 0.4583(3) 0.0106(11) Uani d 1
C C11 0.2500(4) -0.4779(5) 0.4887(3) 0.0109(11) Uani d 1
H H11 0.2471 -0.5649 0.4857 0.013 Uiso calc 1
C C12 0.1938(4) -0.4154(5) 0.5231(3) 0.0095(11) Uani d 1
C C13 0.1960(4) -0.2881(5) 0.5268(3) 0.0112(11) Uani d 1
H H13 0.1577 -0.2459 0.5514 0.013 Uiso calc 1
C C14 0.2570(4) -0.0856(5) 0.4979(3) 0.0099(11) Uani d 1
N N3 0.3797(4) -0.4791(5) 0.4304(3) 0.0142(11) Uani d 1
H H3A 0.3906 -0.4368 0.3943 0.017 Uiso calc 1
H H3B 0.3554 -0.5539 0.4152 0.017 Uiso calc 1
N N4 0.1299(4) -0.4819(5) 0.5553(3) 0.0134(10) Uani d 1
H H4A 0.1282 -0.4423 0.5946 0.016 Uiso calc 1
H H4B 0.1548 -0.5580 0.5670 0.016 Uiso calc 1
C C15 0.0841(3) 0.2246(6) 0.8298(3) 0.0093(12) Uani d 1
C C16 0.1397(4) 0.2878(5) 0.7943(3) 0.0093(11) Uani d 1
H H16 0.1787 0.2441 0.7710 0.011 Uiso calc 1
C C17 0.1380(4) 0.4154(5) 0.7931(3) 0.0106(11) Uani d 1
C C18 0.0782(4) 0.4802(6) 0.8243(3) 0.0100(12) Uani d 1
H H18 0.0752 0.5672 0.8217 0.012 Uiso calc 1
C C19 0.0224(4) 0.4157(5) 0.8595(3) 0.0101(11) Uani d 1
C C20 0.0262(4) 0.2895(5) 0.8635(3) 0.0102(11) Uani d 1
H H20 -0.0103 0.2467 0.8891 0.012 Uiso calc 1
C C21 0.0866(3) 0.0876(6) 0.8327(3) 0.0089(12) Uani d 1
N N5 0.2042(4) 0.4809(5) 0.7630(3) 0.0146(11) Uani d 1
H H5A 0.1786 0.5553 0.7479 0.018 Uiso calc 1
H H5B 0.2121 0.4382 0.7262 0.018 Uiso calc 1
N N6 -0.0426(4) 0.4826(5) 0.8907(3) 0.0142(11) Uani d 1
H H6A -0.0168 0.5576 0.9039 0.017 Uiso calc 1
H H6B -0.0469 0.4417 0.9290 0.017 Uiso calc 1
O O1 0.4743(3) 0.0166(4) 0.1325(2) 0.0180(10) Uani d 1
O O2 0.3656(3) 0.0181(4) 0.1938(2) 0.0206(10) Uani d 1
O O3 0.2921(4) -0.0264(4) 0.4563(2) 0.0199(10) Uani d 1
O O4 0.2252(4) -0.0391(4) 0.5446(2) 0.0216(10) Uani d 1
O O5 0.1191(3) 0.0303(4) 0.7893(2) 0.0167(9) Uani d 1
O O6 0.0561(3) 0.0371(4) 0.8790(2) 0.0172(9) Uani d 1
Cl Cl1 0.39320(11) -0.29137(15) 0.03396(8) 0.0225(4) Uani d 1
Cl Cl2 0.43913(10) -0.29010(13) 0.29733(8) 0.0172(3) Uani d 1
Cl Cl3 0.27191(12) 0.25776(14) 0.34882(8) 0.0214(4) Uani d 1
Cl Cl4 0.26239(11) 0.28564(14) 0.63859(8) 0.0202(4) Uani d 1
Cl Cl5 0.10718(11) -0.25623(14) 0.68104(7) 0.0186(3) Uani d 1
Cl Cl6 0.08403(13) -0.28007(15) 0.97701(8) 0.0267(4) Uani d 1
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'
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'
Cu Cu 0.3201 1.2651 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 Cl1 . . 143.31(15) y
O1 Cu1 Cl5 . 4_655 103.78(15) y
Cl1 Cu1 Cl5 . 4_655 108.94(6) y
O2 Cu2 Cl2 . . 147.00(16) y
O2 Cu2 Cl3 . 2_545 103.86(15) y
Cl2 Cu2 Cl3 . 2_545 106.14(6) y
O3 Cu3 Cl3 . . 120.86(15) y
O3 Cu3 Cl1 . 2 113.26(14) y
Cl3 Cu3 Cl1 . 2 107.42(7) y
O3 Cu3 Cl6 . 2_556 93.82(16) y
Cl3 Cu3 Cl6 . 2_556 99.08(7) y
Cl1 Cu3 Cl6 2 2_556 122.15(7) y
O4 Cu4 Cl4 . . 161.90(15) y
O5 Cu5 Cl5 . . 124.08(14) y
O5 Cu5 Cl2 . 4_556 113.99(14) y
Cl5 Cu5 Cl2 . 4_556 109.72(7) y
O5 Cu5 Cl4 . 2_546 91.90(14) y
Cl5 Cu5 Cl4 . 2_546 99.86(6) y
Cl2 Cu5 Cl4 4_556 2_546 114.90(7) y
O6 Cu6 Cl6 . . 151.94(15) y
N4 Cu7 N4 4_655 2 180.0 y
N2 Cu8 N6 2_545 4_665 177.8(2) y
N5 Cu9 N1 2_546 4_566 176.6(2) y
N3 Cu10 N3 4_556 2_556 180.0(3) y
C2 C1 C6 . . 120.4(6) ?
C2 C1 C7 . . 120.6(5) ?
C6 C1 C7 . . 119.0(5) ?
C3 C2 C1 . . 119.2(5) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C4 C3 C2 . . 121.2(5) ?
C4 C3 N1 . . 118.9(5) ?
C2 C3 N1 . . 119.7(5) ?
C3 C4 C5 . . 119.0(6) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
C6 C5 C4 . . 121.4(5) ?
C6 C5 N2 . . 119.3(5) ?
C4 C5 N2 . . 119.2(5) ?
C5 C6 C1 . . 118.6(5) ?
C5 C6 H6 . . 120.7 ?
C1 C6 H6 . . 120.7 ?
O2 C7 O1 . . 123.7(6) ?
O2 C7 C1 . . 118.5(5) ?
O1 C7 C1 . . 117.8(5) ?
C3 N1 Cu9 . 4_665 111.9(4) ?
C3 N1 H1A . . 109.2 ?
Cu9 N1 H1A 4_665 . 109.2 ?
C3 N1 H1B . . 109.2 ?
Cu9 N1 H1B 4_665 . 109.2 ?
H1A N1 H1B . . 107.9 ?
C5 N2 Cu8 . 2 114.0(4) ?
C5 N2 H2A . . 108.8 ?
Cu8 N2 H2A 2 . 108.8 ?
C5 N2 H2B . . 108.8 ?
Cu8 N2 H2B 2 . 108.8 ?
H2A N2 H2B . . 107.6 ?
C13 C8 C9 . . 120.2(5) ?
C13 C8 C14 . . 119.8(5) ?
C9 C8 C14 . . 120.0(5) ?
C10 C9 C8 . . 118.8(5) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
C11 C10 C9 . . 120.9(5) ?
C11 C10 N3 . . 119.3(5) ?
C9 C10 N3 . . 119.5(5) ?
C12 C11 C10 . . 119.5(5) ?
C12 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C11 C12 C13 . . 120.9(5) ?
C11 C12 N4 . . 120.3(5) ?
C13 C12 N4 . . 118.8(5) ?
C12 C13 C8 . . 119.6(5) ?
C12 C13 H13 . . 120.2 ?
C8 C13 H13 . . 120.2 ?
O4 C14 O3 . . 125.4(6) ?
O4 C14 C8 . . 115.5(5) ?
O3 C14 C8 . . 119.0(5) ?
C10 N3 Cu10 . 2_546 110.3(4) ?
C10 N3 H3A . . 109.6 ?
Cu10 N3 H3A 2_546 . 109.6 ?
C10 N3 H3B . . 109.6 ?
Cu10 N3 H3B 2_546 . 109.6 ?
H3A N3 H3B . . 108.1 ?
C12 N4 Cu7 . 2_545 115.0(4) ?
C12 N4 H4A . . 108.5 ?
Cu7 N4 H4A 2_545 . 108.5 ?
C12 N4 H4B . . 108.5 ?
Cu7 N4 H4B 2_545 . 108.5 ?
H4A N4 H4B . . 107.5 ?
C16 C15 C20 . . 119.9(6) ?
C16 C15 C21 . . 120.3(5) ?
C20 C15 C21 . . 119.8(5) ?
C15 C16 C17 . . 119.7(5) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C18 C17 C16 . . 120.8(5) ?
C18 C17 N5 . . 119.7(5) ?
C16 C17 N5 . . 119.4(5) ?
C17 C18 C19 . . 119.0(6) ?
C17 C18 H18 . . 120.5 ?
C19 C18 H18 . . 120.5 ?
C20 C19 C18 . . 120.9(5) ?
C20 C19 N6 . . 119.7(5) ?
C18 C19 N6 . . 119.3(5) ?
C19 C20 C15 . . 119.7(5) ?
C19 C20 H20 . . 120.2 ?
C15 C20 H20 . . 120.2 ?
O6 C21 O5 . . 124.4(6) ?
O6 C21 C15 . . 117.2(5) ?
O5 C21 C15 . . 118.4(5) ?
C17 N5 Cu9 . 2_556 112.6(4) ?
C17 N5 H5A . . 109.1 ?
Cu9 N5 H5A 2_556 . 109.1 ?
C17 N5 H5B . . 109.1 ?
Cu9 N5 H5B 2_556 . 109.1 ?
H5A N5 H5B . . 107.8 ?
C19 N6 Cu8 . 4_566 115.1(4) ?
C19 N6 H6A . . 108.5 ?
Cu8 N6 H6A 4_566 . 108.5 ?
C19 N6 H6B . . 108.5 ?
Cu8 N6 H6B 4_566 . 108.5 ?
H6A N6 H6B . . 107.5 ?
C7 O1 Cu1 . . 122.0(4) ?
C7 O2 Cu2 . . 124.5(4) ?
C14 O3 Cu3 . . 117.4(4) ?
C14 O4 Cu4 . . 124.0(4) ?
C21 O5 Cu5 . . 119.1(4) ?
C21 O6 Cu6 . . 123.6(4) ?
Cu1 Cl1 Cu3 . 2_545 106.78(7) ?
Cu2 Cl2 Cu5 . 4_655 105.19(7) ?
Cu3 Cl3 Cu2 . 2 115.93(8) ?
Cu4 Cl4 Cu5 . 2_556 124.31(8) ?
Cu5 Cl5 Cu1 . 4_556 113.33(7) ?
Cu6 Cl6 Cu3 . 2_546 118.53(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 O1 . 1.943(4) y
Cu1 Cl1 . 2.1921(17) y
Cu1 Cl5 4_655 2.3928(17) y
Cu1 Cu2 . 2.7454(13) ?
Cu1 Cu7 . 3.0169(9) ?
Cu2 O2 . 1.929(5) y
Cu2 Cl2 . 2.1964(16) y
Cu2 Cl3 2_545 2.4246(18) y
Cu2 Cu8 . 3.0174(12) ?
Cu3 O3 . 2.033(5) y
Cu3 Cl3 . 2.2788(18) y
Cu3 Cl1 2 2.439(2) y
Cu3 Cl6 2_556 2.485(2) y
Cu3 Cu4 . 2.7350(14) ?
Cu4 O4 . 1.896(5) y
Cu4 Cl4 . 2.1415(17) y
Cu4 Cl1 2 2.7981(19) y
Cu4 Cu9 . 2.8145(12) ?
Cu5 O5 . 2.024(4) y
Cu5 Cl5 . 2.2672(17) y
Cu5 Cl2 4_556 2.4009(18) y
Cu5 Cl4 2_546 2.5373(18) y
Cu5 Cu6 . 2.7551(15) ?
Cu6 O6 . 1.916(4) y
Cu6 Cl6 . 2.1583(18) y
Cu6 Cl4 2_546 2.7735(19) y
Cu6 Cl2 4_556 2.7828(18) y
Cu6 Cu10 . 2.8455(10) ?
Cu7 N4 4_655 1.929(5) y
Cu7 N4 2 1.929(5) ?
Cu7 Cu1 3_655 3.0168(9) ?
Cu8 N2 2_545 1.938(5) y
Cu8 N6 4_665 1.939(6) y
Cu8 O3 . 2.697(4) y
Cu9 N5 2_546 1.953(5) y
Cu9 N1 4_566 1.957(5) y
Cu9 O5 . 2.661(4) y
Cu10 N3 4_556 1.946(5) y
Cu10 N3 2_556 1.946(5) ?
Cu10 O6 . 2.798(4) y
Cu10 O6 3_557 2.798(4) n
Cu10 Cu6 3_557 2.8455(10) ?
C1 C2 . 1.395(8) ?
C1 C6 . 1.406(8) ?
C1 C7 . 1.484(9) ?
C2 C3 . 1.389(8) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.378(8) ?
C3 N1 . 1.448(7) ?
C4 C5 . 1.394(8) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.384(8) ?
C5 N2 . 1.458(7) ?
C6 H6 . 0.9500 ?
C7 O2 . 1.261(7) y
C7 O1 . 1.270(7) y
N1 Cu9 4_665 1.957(5) ?
N1 H1A . 0.9200 ?
N1 H1B . 0.9200 ?
N2 Cu8 2 1.938(5) ?
N2 H2A . 0.9200 ?
N2 H2B . 0.9200 ?
C8 C13 . 1.395(8) ?
C8 C9 . 1.398(8) ?
C8 C14 . 1.494(8) ?
C9 C10 . 1.395(8) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.390(8) ?
C10 N3 . 1.453(7) ?
C11 C12 . 1.376(8) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.389(8) ?
C12 N4 . 1.452(7) ?
C13 H13 . 0.9500 ?
C14 O4 . 1.257(7) y
C14 O3 . 1.263(7) y
N3 Cu10 2_546 1.946(5) ?
N3 H3A . 0.9200 ?
N3 H3B . 0.9200 ?
N4 Cu7 2_545 1.929(5) ?
N4 H4A . 0.9200 ?
N4 H4B . 0.9200 ?
C15 C16 . 1.387(8) ?
C15 C20 . 1.398(8) ?
C15 C21 . 1.494(9) ?
C16 C17 . 1.391(8) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.385(8) ?
C17 N5 . 1.444(7) ?
C18 C19 . 1.394(8) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.377(8) ?
C19 N6 . 1.453(7) ?
C20 H20 . 0.9500 ?
C21 O6 . 1.258(7) y
C21 O5 . 1.260(7) y
N5 Cu9 2_556 1.953(5) ?
N5 H5A . 0.9200 ?
N5 H5B . 0.9200 ?
N6 Cu8 4_566 1.939(6) ?
N6 H6A . 0.9200 ?
N6 H6B . 0.9200 ?
Cl1 Cu3 2_545 2.439(2) ?
Cl2 Cu5 4_655 2.4010(18) ?
Cl3 Cu2 2 2.4246(18) ?
Cl4 Cu5 2_556 2.5373(18) ?
Cl5 Cu1 4_556 2.3929(17) ?
Cl6 Cu3 2_546 2.485(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A Cl1 1_565 0.92 2.64 3.517(6) 160
N1 H1B Cl1 3_655 0.92 2.74 3.657(6) 176
N2 H2A Cl2 1_565 0.92 2.53 3.422(5) 164
N2 H2B Cl3 . 0.92 2.54 3.440(5) 165
N3 H3A Cl2 . 0.92 2.75 3.661(6) 173
N3 H3B Cl3 1_545 0.92 2.57 3.471(5) 168
N4 H4A Cl5 . 0.92 2.73 3.612(5) 160
N4 H4B Cl4 1_545 0.92 2.49 3.354(5) 156
N5 H5A Cl5 1_565 0.92 2.52 3.423(5) 168
N5 H5B Cl4 . 0.92 2.65 3.557(6) 168
N6 H6A Cl6 1_565 0.92 2.51 3.382(6) 159
N6 H6B Cl6 3_557 0.92 2.73 3.634(6) 167
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . . -0.2(8)
C7 C1 C2 C3 . . -179.2(5)
C1 C2 C3 C4 . . -0.1(8)
C1 C2 C3 N1 . . 175.3(5)
C2 C3 C4 C5 . . 0.8(8)
N1 C3 C4 C5 . . -174.7(5)
C3 C4 C5 C6 . . -1.1(8)
C3 C4 C5 N2 . . -178.6(5)
C4 C5 C6 C1 . . 0.7(8)
N2 C5 C6 C1 . . 178.2(5)
C2 C1 C6 C5 . . 0.0(8)
C7 C1 C6 C5 . . 179.0(5)
C2 C1 C7 O2 . . 178.4(5)
C6 C1 C7 O2 . . -0.6(8)
C2 C1 C7 O1 . . -2.2(8)
C6 C1 C7 O1 . . 178.8(5)
C4 C3 N1 Cu9 . 4_665 87.5(6)
C2 C3 N1 Cu9 . 4_665 -88.0(6)
C6 C5 N2 Cu8 . 2 -85.6(6)
C4 C5 N2 Cu8 . 2 92.0(5)
C13 C8 C9 C10 . . 0.3(8)
C14 C8 C9 C10 . . 179.1(5)
C8 C9 C10 C11 . . 1.8(8)
C8 C9 C10 N3 . . -172.2(5)
C9 C10 C11 C12 . . -2.5(9)
N3 C10 C11 C12 . . 171.4(5)
C10 C11 C12 C13 . . 1.1(9)
C10 C11 C12 N4 . . -179.8(5)
C11 C12 C13 C8 . . 1.1(9)
N4 C12 C13 C8 . . -178.1(5)
C9 C8 C13 C12 . . -1.8(8)
C14 C8 C13 C12 . . 179.5(5)
C13 C8 C14 O4 . . 18.2(8)
C9 C8 C14 O4 . . -160.5(5)
C13 C8 C14 O3 . . -163.8(5)
C9 C8 C14 O3 . . 17.5(8)
C11 C10 N3 Cu10 . 2_546 -89.8(6)
C9 C10 N3 Cu10 . 2_546 84.3(6)
C11 C12 N4 Cu7 . 2_545 -93.8(6)
C13 C12 N4 Cu7 . 2_545 85.3(6)
C20 C15 C16 C17 . . 0.5(8)
C21 C15 C16 C17 . . -178.8(5)
C15 C16 C17 C18 . . -3.0(9)
C15 C16 C17 N5 . . 172.9(5)
C16 C17 C18 C19 . . 2.7(8)
N5 C17 C18 C19 . . -173.1(5)
C17 C18 C19 C20 . . 0.0(8)
C17 C18 C19 N6 . . -178.3(5)
C18 C19 C20 C15 . . -2.4(8)
N6 C19 C20 C15 . . 175.9(5)
C16 C15 C20 C19 . . 2.1(8)
C21 C15 C20 C19 . . -178.6(5)
C16 C15 C21 O6 . . 161.7(5)
C20 C15 C21 O6 . . -17.6(7)
C16 C15 C21 O5 . . -18.1(7)
C20 C15 C21 O5 . . 162.6(5)
C18 C17 N5 Cu9 . 2_556 91.0(6)
C16 C17 N5 Cu9 . 2_556 -84.9(6)
C20 C19 N6 Cu8 . 4_566 -88.0(6)
C18 C19 N6 Cu8 . 4_566 90.3(6)
O2 C7 O1 Cu1 . . 12.7(7)
C1 C7 O1 Cu1 . . -166.7(4)
Cl1 Cu1 O1 C7 . . 93.3(5)
Cl5 Cu1 O1 C7 4_655 . -114.0(4)
Cu2 Cu1 O1 C7 . . -22.7(4)
Cu7 Cu1 O1 C7 . . 139.2(5)
O1 C7 O2 Cu2 . . 16.1(8)
C1 C7 O2 Cu2 . . -164.5(4)
Cl2 Cu2 O2 C7 . . 89.9(5)
Cl3 Cu2 O2 C7 2_545 . -115.3(5)
Cu1 Cu2 O2 C7 . . -24.6(5)
Cu8 Cu2 O2 C7 . . 140.2(5)
O4 C14 O3 Cu3 . . -18.7(8)
C8 C14 O3 Cu3 . . 163.5(4)
Cl3 Cu3 O3 C14 . . -158.1(4)
Cl1 Cu3 O3 C14 2 . -28.6(5)
Cl6 Cu3 O3 C14 2_556 . 98.9(4)
Cu4 Cu3 O3 C14 . . 28.9(4)
O3 C14 O4 Cu4 . . -16.1(8)
C8 C14 O4 Cu4 . . 161.7(4)
Cl4 Cu4 O4 C14 . . -166.7(4)
Cu3 Cu4 O4 C14 . . 29.5(5)
Cu9 Cu4 O4 C14 . . -167.2(5)
O6 C21 O5 Cu5 . . 18.9(7)
C15 C21 O5 Cu5 . . -161.4(4)
Cl5 Cu5 O5 C21 . . 164.7(4)
Cl2 Cu5 O5 C21 4_556 . 26.4(5)
Cl4 Cu5 O5 C21 2_546 . -92.0(4)
Cu6 Cu5 O5 C21 . . -29.9(4)
O5 C21 O6 Cu6 . . 17.4(7)
C15 C21 O6 Cu6 . . -162.3(4)
Cl6 Cu6 O6 C21 . . 169.6(3)
Cu5 Cu6 O6 C21 . . -30.6(4)
Cu10 Cu6 O6 C21 . . 168.2(5)
O1 Cu1 Cl1 Cu3 . 2_545 -90.7(2)
Cl5 Cu1 Cl1 Cu3 4_655 2_545 117.39(7)
Cu2 Cu1 Cl1 Cu3 . 2_545 15.68(8)
Cu7 Cu1 Cl1 Cu3 . 2_545 -131.23(6)
O2 Cu2 Cl2 Cu5 . 4_655 -90.0(3)
Cl3 Cu2 Cl2 Cu5 2_545 4_655 115.39(7)
Cu1 Cu2 Cl2 Cu5 . 4_655 15.51(8)
Cu8 Cu2 Cl2 Cu5 . 4_655 -136.75(6)
O3 Cu3 Cl3 Cu2 . 2 118.45(18)
Cl1 Cu3 Cl3 Cu2 2 2 -13.58(10)
Cl6 Cu3 Cl3 Cu2 2_556 2 -141.53(7)
Cu4 Cu3 Cl3 Cu2 . 2 -80.2(2)
O4 Cu4 Cl4 Cu5 . 2_556 95.9(5)
Cu3 Cu4 Cl4 Cu5 . 2_556 -102.07(9)
Cu9 Cu4 Cl4 Cu5 . 2_556 96.38(9)
O5 Cu5 Cl5 Cu1 . 4_556 -120.24(18)
Cl2 Cu5 Cl5 Cu1 4_556 4_556 19.58(10)
Cl4 Cu5 Cl5 Cu1 2_546 4_556 140.66(7)
Cu6 Cu5 Cl5 Cu1 . 4_556 92.79(15)
O6 Cu6 Cl6 Cu3 . 2_546 -107.5(3)
Cu5 Cu6 Cl6 Cu3 . 2_546 97.29(9)
Cu10 Cu6 Cl6 Cu3 . 2_546 -106.27(8)
