##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_journal_date_recd_electronic     2016-12-19
_journal_date_accepted     2017-01-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2017
_journal_volume     73
_journal_issue      2
_journal_page_first     266
_journal_page_last     269
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989017001189
_journal_coeditor_code     WM5353
_publ_contact_author_name     'Raphael G. Raptis'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
Florida International University,
11200 SW 8th Street,
Miami, FL 33199
USA
;
_publ_contact_author_email     'raphael.raptis@fiu.edu'
_publ_contact_author_fax     '305-348-3772'
_publ_contact_author_phone     ?
_publ_section_title
;\
Crystal structure of
μ₆-chlorido-nonakis(μ-4-chloropyrazolato)bis-μ₃-methoxo-\
hexacopper(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Shi, Kaige' .
;
Department of Chemistry and Biochemistry,
Florida International University,
11200 SW 8th Street,
Miami, FL 33199
USA
;
    'Mathivathanan, Logesh' .
;
Department of Chemistry and Biochemistry,
Florida International University,
11200 SW 8th Street,
Miami, FL 33199
USA
;
    'Raptis, Raphael G.' .
;
Department of Chemistry and Biochemistry,
Florida International University,
11200 SW 8th Street,
Miami, FL 33199
USA
;
_publ_section_synopsis
;
The hexanuclear copper pyrazolato complex has a trigonal prismatic shape and
contains an encapsulated chloride ligand.
;
_chemical_name_systematic
;
μ₆-Chlorido-nonakis(μ-4-chloropyrazolato)bis-μ₃-methoxo-hexacopper(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C29 H24 Cl10 Cu6 N18 O2'
_chemical_formula_sum     'C29 H24 Cl10 Cu6 N18 O2'
_chemical_formula_iupac     '[Cu6 (C3 H2 Cl1 N2)9 (C H3 O)2 Cl]'
_chemical_formula_weight     1392.40
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'P b c n'
_space_group_name_Hall     '-P 2n 2ab'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    '-x, y, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    'x, -y, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     16.565(3)
_cell_length_b     18.474(4)
_cell_length_c     14.606(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     4470.1(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9133
_cell_measurement_theta_min     3.03
_cell_measurement_theta_max     28.58
_cell_measurement_temperature     299(2)
_exptl_crystal_description     'cuboctahedron'
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.208
_exptl_crystal_size_mid     0.203
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     2.069
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2736
_exptl_absorpt_coefficient_mu     3.456
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.6708
_exptl_absorpt_correction_T_max     0.7454
_diffrn_ambient_temperature     299(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker D8 Quest CMOS'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     63202
_diffrn_reflns_av_R_equivalents     0.0261
_diffrn_reflns_theta_min     2.884
_diffrn_reflns_theta_max     28.637
_diffrn_reflns_theta_full     26.000
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -24
_diffrn_reflns_limit_k_max     24
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_refine_special_details     ?
_reflns_number_total     5726
_reflns_number_gt     4647
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0533
_refine_ls_R_factor_gt     0.0410
_refine_ls_wR_factor_gt     0.1096
_refine_ls_wR_factor_ref     0.1190
_refine_ls_goodness_of_fit_ref     1.078
_refine_ls_restrained_S_all     1.078
_refine_ls_number_reflns     5726
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'w=1/[σ²(Fo²)+(0.0520P)²+10.4940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.746
_refine_diff_density_min     -1.587
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and Mercury (Macrae et al,
2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.04492(3) 0.32824(2) 0.35296(3) 0.03365(12) Uani d 1 . .
    Cu Cu2 -0.03799(2) 0.17979(2) 0.41047(3) 0.03405(12) Uani d 1 . .
    Cu Cu3 0.13100(3) 0.17948(2) 0.29708(3) 0.03369(12) Uani d 1 . .
    O O1 0.07222(13) 0.22859(12) 0.40330(15) 0.0298(5) Uani d 1 . .
    Cl Cl1 0.04787(7) -0.11802(5) 0.36907(8) 0.0538(3) Uani d 1 . .
    Cl Cl4 0.36310(7) 0.07485(7) 0.03389(9) 0.0601(3) Uani d 1 . .
    Cl Cl2 -0.22199(7) 0.40543(7) 0.58300(9) 0.0641(3) Uani d 1 . .
    Cl Cl3 0.32409(9) 0.41018(7) 0.15094(10) 0.0758(4) Uani d 1 . .
    Cl Cl5 0.000000 0.62857(8) 0.250000 0.0824(6) Uani d 1 . .
    Cl Cl6 0.000000 0.23354(16) 0.250000 0.1040(8) Uani d 1 . .
    C C5 0.0483(2) -0.02467(18) 0.3635(2) 0.0358(7) Uani d 1 . .
    N N3 0.01229(17) 0.08926(15) 0.3792(2) 0.0345(6) Uani d 1 . .
    N N4 0.08520(17) 0.08802(15) 0.3377(2) 0.0349(6) Uani d 1 . .
    N N1 -0.04891(18) 0.33017(16) 0.4322(2) 0.0370(6) Uani d 1 . .
    N N5 0.1870(2) 0.27052(16) 0.2727(2) 0.0441(8) Uani d 1 . .
    C C2 -0.1503(2) 0.3569(2) 0.5233(3) 0.0428(8) Uani d 1 . .
    N N7 0.0146(2) 0.42174(15) 0.2927(2) 0.0382(7) Uani d 1 . .
    C C12 0.2735(2) 0.10042(19) 0.0850(3) 0.0383(8) Uani d 1 . .
    C C4 -0.0109(2) 0.02073(18) 0.3944(3) 0.0382(8) Uani d 1 . .
    H H4 -0.059153 0.006471 0.421373 0.046 Uiso calc 1 . .
    N N8 0.18357(18) 0.13431(16) 0.1875(2) 0.0362(6) Uani d 1 . .
    C C1 -0.0924(2) 0.3849(2) 0.4661(3) 0.0447(9) Uani d 1 . .
    H H1 -0.084759 0.433718 0.453080 0.054 Uiso calc 1 . .
    N N6 0.1507(2) 0.33235(16) 0.2976(2) 0.0419(7) Uani d 1 . .
    C C14 0.000000 0.5358(3) 0.250000 0.0471(13) Uani d 1 . .
    C C8 0.2558(3) 0.3612(2) 0.2127(3) 0.0469(9) Uani d 1 . .
    C C6 0.1075(2) 0.01918(19) 0.3278(3) 0.0399(8) Uani d 1 . .
    H H6 0.155241 0.003367 0.300986 0.048 Uiso calc 1 . .
    N N2 -0.07882(19) 0.26795(16) 0.4663(2) 0.0415(7) Uani d 1 . .
    C C11 0.2026(2) 0.1179(2) 0.0414(3) 0.0439(9) Uani d 1 . .
    H H11 0.193686 0.115749 -0.021388 0.053 Uiso calc 1 . .
    C C3 -0.1403(2) 0.2838(2) 0.5216(3) 0.0515(10) Uani d 1 . .
    H H3 -0.171220 0.250424 0.553841 0.062 Uiso calc 1 . .
    C C9 0.1920(3) 0.3877(2) 0.2616(3) 0.0504(10) Uani d 1 . .
    H H9 0.179311 0.436415 0.268681 0.060 Uiso calc 1 . .
    C C10 0.2602(2) 0.1112(2) 0.1762(3) 0.0427(8) Uani d 1 . .
    H H10 0.297665 0.103841 0.222717 0.051 Uiso calc 1 . .
    C C13 0.0244(3) 0.4907(2) 0.3198(3) 0.0478(9) Uani d 1 . .
    H H13 0.044351 0.505543 0.376243 0.057 Uiso calc 1 . .
    C C7 0.2509(3) 0.2874(2) 0.2207(3) 0.0587(12) Uani d 1 . .
    H H7 0.286269 0.254339 0.194252 0.070 Uiso calc 1 . .
    N N9 0.14862(17) 0.13828(17) 0.1038(2) 0.0385(7) Uani d 1 . .
    C C15 0.1151(3) 0.2292(2) 0.4877(3) 0.0468(9) Uani d 1 . .
    H H15A 0.125602 0.180297 0.506599 0.070 Uiso calc 1 . .
    H H15B 0.083328 0.253186 0.533459 0.070 Uiso calc 1 . .
    H H15C 0.165302 0.254366 0.479851 0.070 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . 2.033(2) ?
    Cu1 Cl6 . 2.424(2) ?
    Cu1 N1 . 1.938(3) ?
    Cu1 N7 . 2.003(3) ?
    Cu1 N6 . 1.932(3) ?
    Cu2 O1 . 2.039(2) ?
    Cu2 Cl6 . 2.6222(13) ?
    Cu2 N3 . 1.923(3) ?
    Cu2 N2 . 1.943(3) ?
    Cu2 N9 3 1.998(3) ?
    Cu3 O1 . 2.044(2) ?
    Cu3 Cl6 . 2.4859(13) ?
    Cu3 N4 . 1.945(3) ?
    Cu3 N5 . 1.954(3) ?
    Cu3 N8 . 2.004(3) ?
    O1 C15 . 1.422(4) ?
    Cl1 C5 . 1.726(4) ?
    Cl4 C12 . 1.726(3) ?
    Cl2 C2 . 1.724(4) ?
    Cl3 C8 . 1.707(4) ?
    Cl5 C14 . 1.714(5) ?
    C5 C4 . 1.367(5) ?
    C5 C6 . 1.374(5) ?
    N3 N4 . 1.352(4) ?
    N3 C4 . 1.341(4) ?
    N4 C6 . 1.332(4) ?
    N1 C1 . 1.337(5) ?
    N1 N2 . 1.347(4) ?
    N5 N6 . 1.341(4) ?
    N5 C7 . 1.340(5) ?
    C2 C1 . 1.373(5) ?
    C2 C3 . 1.361(6) ?
    N7 N7 3 1.337(6) ?
    N7 C13 . 1.344(5) ?
    C12 C11 . 1.375(5) ?
    C12 C10 . 1.365(6) ?
    C4 H4 . 0.9300 ?
    N8 C10 . 1.350(5) ?
    N8 N9 . 1.354(4) ?
    C1 H1 . 0.9300 ?
    N6 C9 . 1.338(5) ?
    C14 C13 . 1.376(5) ?
    C14 C13 3 1.376(5) ?
    C8 C9 . 1.366(6) ?
    C8 C7 . 1.370(6) ?
    C6 H6 . 0.9300 ?
    N2 C3 . 1.333(5) ?
    C11 H11 . 0.9300 ?
    C11 N9 . 1.331(5) ?
    C3 H3 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C10 H10 . 0.9300 ?
    C13 H13 . 0.9300 ?
    C7 H7 . 0.9300 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
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 Cl6 . . 68.85(8) ?
    N1 Cu1 O1 . . 88.80(11) ?
    N1 Cu1 Cl6 . . 97.90(10) ?
    N1 Cu1 N7 . . 92.60(13) ?
    N7 Cu1 O1 . . 174.64(11) ?
    N7 Cu1 Cl6 . . 105.83(10) ?
    N6 Cu1 O1 . . 89.16(11) ?
    N6 Cu1 Cl6 . . 92.69(10) ?
    N6 Cu1 N1 . . 167.67(14) ?
    N6 Cu1 N7 . . 90.55(13) ?
    O1 Cu2 Cl6 . . 64.64(7) ?
    N3 Cu2 O1 . . 89.11(11) ?
    N3 Cu2 Cl6 . . 90.76(11) ?
    N3 Cu2 N2 . . 168.32(14) ?
    N3 Cu2 N9 . 3 92.22(13) ?
    N2 Cu2 O1 . . 87.86(11) ?
    N2 Cu2 Cl6 . . 98.10(11) ?
    N2 Cu2 N9 . 3 92.65(13) ?
    N9 Cu2 O1 3 . 170.36(11) ?
    N9 Cu2 Cl6 3 . 105.78(9) ?
    O1 Cu3 Cl6 . . 67.41(7) ?
    N4 Cu3 O1 . . 88.20(11) ?
    N4 Cu3 Cl6 . . 95.32(11) ?
    N4 Cu3 N5 . . 171.42(14) ?
    N4 Cu3 N8 . . 92.93(12) ?
    N5 Cu3 O1 . . 88.99(11) ?
    N5 Cu3 Cl6 . . 91.07(12) ?
    N5 Cu3 N8 . . 90.38(13) ?
    N8 Cu3 O1 . . 176.34(11) ?
    N8 Cu3 Cl6 . . 109.00(9) ?
    Cu1 O1 Cu2 . . 102.70(10) ?
    Cu1 O1 Cu3 . . 103.49(10) ?
    Cu2 O1 Cu3 . . 105.62(10) ?
    C15 O1 Cu1 . . 114.7(2) ?
    C15 O1 Cu2 . . 113.9(2) ?
    C15 O1 Cu3 . . 115.0(2) ?
    Cu1 Cl6 Cu1 3 . 87.60(10) ?
    Cu1 Cl6 Cu2 3 . 138.95(6) ?
    Cu1 Cl6 Cu2 . 3 138.95(6) ?
    Cu1 Cl6 Cu2 3 3 78.02(2) ?
    Cu1 Cl6 Cu2 . . 78.02(2) ?
    Cu1 Cl6 Cu3 3 3 81.39(2) ?
    Cu1 Cl6 Cu3 . . 81.39(2) ?
    Cu1 Cl6 Cu3 . 3 136.85(6) ?
    Cu1 Cl6 Cu3 3 . 136.85(6) ?
    Cu2 Cl6 Cu2 3 . 135.50(12) ?
    Cu3 Cl6 Cu2 3 . 83.43(5) ?
    Cu3 Cl6 Cu2 3 3 79.05(4) ?
    Cu3 Cl6 Cu2 . 3 83.43(5) ?
    Cu3 Cl6 Cu2 . . 79.05(4) ?
    Cu3 Cl6 Cu3 3 . 132.63(12) ?
    C4 C5 Cl1 . . 126.5(3) ?
    C4 C5 C6 . . 106.0(3) ?
    C6 C5 Cl1 . . 127.6(3) ?
    N4 N3 Cu2 . . 120.5(2) ?
    C4 N3 Cu2 . . 131.1(3) ?
    C4 N3 N4 . . 108.3(3) ?
    N3 N4 Cu3 . . 118.1(2) ?
    C6 N4 Cu3 . . 133.5(3) ?
    C6 N4 N3 . . 108.2(3) ?
    C1 N1 Cu1 . . 131.9(3) ?
    C1 N1 N2 . . 108.1(3) ?
    N2 N1 Cu1 . . 120.0(2) ?
    N6 N5 Cu3 . . 118.1(2) ?
    C7 N5 Cu3 . . 132.8(3) ?
    C7 N5 N6 . . 108.0(3) ?
    C1 C2 Cl2 . . 126.4(3) ?
    C3 C2 Cl2 . . 127.5(3) ?
    C3 C2 C1 . . 106.1(3) ?
    N7 N7 Cu1 3 . 120.03(9) ?
    N7 N7 C13 3 . 108.5(2) ?
    C13 N7 Cu1 . . 131.2(3) ?
    C11 C12 Cl4 . . 126.8(3) ?
    C10 C12 Cl4 . . 126.9(3) ?
    C10 C12 C11 . . 106.2(3) ?
    C5 C4 H4 . . 125.7 ?
    N3 C4 C5 . . 108.7(3) ?
    N3 C4 H4 . . 125.7 ?
    C10 N8 Cu3 . . 129.7(3) ?
    C10 N8 N9 . . 108.0(3) ?
    N9 N8 Cu3 . . 120.8(2) ?
    N1 C1 C2 . . 108.5(3) ?
    N1 C1 H1 . . 125.8 ?
    C2 C1 H1 . . 125.8 ?
    N5 N6 Cu1 . . 119.1(2) ?
    C9 N6 Cu1 . . 131.2(3) ?
    C9 N6 N5 . . 108.4(3) ?
    C13 C14 Cl5 3 . 127.2(2) ?
    C13 C14 Cl5 . . 127.2(2) ?
    C13 C14 C13 3 . 105.6(5) ?
    C9 C8 Cl3 . . 126.8(3) ?
    C9 C8 C7 . . 105.5(3) ?
    C7 C8 Cl3 . . 127.7(3) ?
    C5 C6 H6 . . 125.5 ?
    N4 C6 C5 . . 108.9(3) ?
    N4 C6 H6 . . 125.5 ?
    N1 N2 Cu2 . . 115.6(2) ?
    C3 N2 Cu2 . . 134.8(3) ?
    C3 N2 N1 . . 108.5(3) ?
    C12 C11 H11 . . 125.6 ?
    N9 C11 C12 . . 108.9(3) ?
    N9 C11 H11 . . 125.6 ?
    C2 C3 H3 . . 125.6 ?
    N2 C3 C2 . . 108.8(3) ?
    N2 C3 H3 . . 125.6 ?
    N6 C9 C8 . . 109.0(3) ?
    N6 C9 H9 . . 125.5 ?
    C8 C9 H9 . . 125.5 ?
    C12 C10 H10 . . 125.7 ?
    N8 C10 C12 . . 108.5(3) ?
    N8 C10 H10 . . 125.7 ?
    N7 C13 C14 . . 108.7(4) ?
    N7 C13 H13 . . 125.7 ?
    C14 C13 H13 . . 125.7 ?
    N5 C7 C8 . . 109.0(4) ?
    N5 C7 H7 . . 125.5 ?
    C8 C7 H7 . . 125.5 ?
    N8 N9 Cu2 . 3 120.5(2) ?
    C11 N9 Cu2 . 3 130.8(3) ?
    C11 N9 N8 . . 108.4(3) ?
    O1 C15 H15A . . 109.5 ?
    O1 C15 H15B . . 109.5 ?
    O1 C15 H15C . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
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_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Cu1 N1 C1 C2 . . . . -176.5(3) ?
    Cu1 N1 N2 Cu2 . . . . -12.9(4) ?
    Cu1 N1 N2 C3 . . . . 177.1(3) ?
    Cu1 N7 C13 C14 . . . . 174.5(2) ?
    Cu1 N6 C9 C8 . . . . -166.4(3) ?
    Cu2 N3 N4 Cu3 . . . . -7.5(4) ?
    Cu2 N3 N4 C6 . . . . 177.2(2) ?
    Cu2 N3 C4 C5 . . . . -176.4(3) ?
    Cu2 N2 C3 C2 . . . . -167.2(3) ?
    Cu3 N4 C6 C5 . . . . -174.5(3) ?
    Cu3 N5 N6 Cu1 . . . . -1.4(4) ?
    Cu3 N5 N6 C9 . . . . -169.8(3) ?
    Cu3 N5 C7 C8 . . . . 167.7(3) ?
    Cu3 N8 C10 C12 . . . . -165.8(3) ?
    Cu3 N8 N9 Cu2 . . . 3 -6.7(4) ?
    Cu3 N8 N9 C11 . . . . 167.3(3) ?
    Cl1 C5 C4 N3 . . . . 178.9(3) ?
    Cl1 C5 C6 N4 . . . . -179.2(3) ?
    Cl4 C12 C11 N9 . . . . -176.8(3) ?
    Cl4 C12 C10 N8 . . . . 176.9(3) ?
    Cl2 C2 C1 N1 . . . . -179.4(3) ?
    Cl2 C2 C3 N2 . . . . 179.1(3) ?
    Cl3 C8 C9 N6 . . . . 177.6(3) ?
    Cl3 C8 C7 N5 . . . . -177.8(4) ?
    Cl5 C14 C13 N7 . . . . 179.76(19) ?
    N3 N4 C6 C5 . . . . -0.1(4) ?
    N4 N3 C4 C5 . . . . 1.0(4) ?
    N1 N2 C3 C2 . . . . 0.1(5) ?
    N5 N6 C9 C8 . . . . 0.1(5) ?
    N7 N7 C13 C14 3 . . . 0.6(5) ?
    C12 C11 N9 Cu2 . . . 3 173.2(3) ?
    C12 C11 N9 N8 . . . . 0.0(4) ?
    C4 C5 C6 N4 . . . . 0.7(4) ?
    C4 N3 N4 Cu3 . . . . 174.8(2) ?
    C4 N3 N4 C6 . . . . -0.5(4) ?
    C1 N1 N2 Cu2 . . . . 169.6(3) ?
    C1 N1 N2 C3 . . . . -0.4(5) ?
    C1 C2 C3 N2 . . . . 0.3(5) ?
    N6 N5 C7 C8 . . . . 0.4(5) ?
    C6 C5 C4 N3 . . . . -1.0(4) ?
    N2 N1 C1 C2 . . . . 0.6(5) ?
    C11 C12 C10 N8 . . . . 0.1(5) ?
    C3 C2 C1 N1 . . . . -0.6(5) ?
    C9 C8 C7 N5 . . . . -0.4(6) ?
    C10 C12 C11 N9 . . . . 0.0(5) ?
    C10 N8 N9 Cu2 . . . 3 -173.9(3) ?
    C10 N8 N9 C11 . . . . 0.1(4) ?
    C13 C14 C13 N7 3 . . . -0.24(19) ?
    C7 N5 N6 Cu1 . . . . 168.1(3) ?
    C7 N5 N6 C9 . . . . -0.3(5) ?
    C7 C8 C9 N6 . . . . 0.2(6) ?
    N9 N8 C10 C12 . . . . -0.1(4) ?
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
    C1 H1 Cl4 6_566 0.93 2.75 3.586(4) 149
    C6 H6 Cl3 8_655 0.93 2.81 3.466(4) 129
    C15 H15A Cl3 2_555 0.96 2.82 3.651(4) 146
