#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317258.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_4317258
loop_
_publ_author_name
'James J. Henkelis'
'Leigh F. Jones'
'Marcelo P. de Miranda'
'Colin A. Kilner'
'Malcolm A. Halcrow'
_publ_section_title
;
 Two Heptacopper(II) Disk Complexes with a [Cu7(μ3-OH)4(μ-OR)2]8+ Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11127
_journal_page_last               11132
_journal_paper_doi               10.1021/ic1020093
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C74 H94 Cu7 N18 O6, Cl2, 5.7[C H2 Cl2]'
_chemical_formula_sum            'C79.7 H105.4 Cl13.4 Cu7 N18 O6'
_chemical_formula_weight         2331.43
_chemical_name_systematic
; 
Hexakis[3{5}-(pyrid-2-yl)-5{3}-(tertbutyl)pyrazolido]tetrahydroxo-
dimethoxo-heptacopper(II) dichloride dichloromethane 
solvate (6/5.7)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   30.7871(3)
_cell_length_b                   30.7871(3)
_cell_length_c                   27.0562(4)
_cell_measurement_reflns_used    63739
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.07
_cell_volume                     22209.3(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            63739
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             10696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         11287
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                6316
_reflns_number_total             11287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1020093_si_003.cif
_cod_data_source_block           lfj59e(Compound3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C79.70 H105.40 Cl13.40 Cu7 N18 O6'
_cod_database_code               4317258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.5000 0.0503(3) Uani 1 2 d S . .
Cu2 Cu 0.52813(2) 0.11999(2) 0.54782(2) 0.0411(2) Uani 1 1 d . . .
Cu3 Cu 0.60944(2) 0.09566(2) 0.48260(2) 0.0403(2) Uani 1 1 d . . .
Cu4 Cu 0.58106(2) -0.01622(2) 0.43076(3) 0.0429(2) Uani 1 1 d . . .
O5 O 0.55642(15) 0.06126(14) 0.53270(16) 0.0587(11) Uani 1 1 d . . .
H5 H 0.5690 0.0529 0.5633 0.070 Uiso 1 1 calc R . .
O6 O 0.54831(14) 0.02461(13) 0.44361(15) 0.0506(9) Uani 1 1 d . . .
H6 H 0.5347 0.0319 0.4131 0.061 Uiso 1 1 calc R . .
O7 O 0.53135(16) -0.06955(17) 0.48568(17) 0.0767(15) Uani 1 1 d . . .
C8 C 0.5487(3) -0.0754(2) 0.5267(3) 0.081(2) Uani 1 1 d . . .
H8A H 0.5208 -0.0966 0.5488 0.121 Uiso 1 1 calc R . .
H8B H 0.5697 -0.0426 0.5422 0.121 Uiso 1 1 calc R . .
H8C H 0.5689 -0.0914 0.5204 0.121 Uiso 1 1 calc R . .
N9 N 0.58391(15) 0.17443(15) 0.59472(16) 0.0415(10) Uani 1 1 d . . .
C10 C 0.6245(2) 0.2166(2) 0.5811(2) 0.0499(14) Uani 1 1 d . . .
H10 H 0.6321 0.2222 0.5469 0.060 Uiso 1 1 calc R . .
C11 C 0.6557(2) 0.2523(2) 0.6137(2) 0.0563(16) Uani 1 1 d . . .
H11 H 0.6846 0.2819 0.6025 0.068 Uiso 1 1 calc R . .
C12 C 0.6444(2) 0.2442(2) 0.6634(3) 0.0655(18) Uani 1 1 d . . .
H12 H 0.6653 0.2684 0.6871 0.079 Uiso 1 1 calc R . .
C13 C 0.6020(2) 0.2004(2) 0.6785(2) 0.0576(15) Uani 1 1 d . . .
H13 H 0.5933 0.1943 0.7125 0.069 Uiso 1 1 calc R . .
C14 C 0.5731(2) 0.1663(2) 0.6431(2) 0.0455(13) Uiso 1 1 d . . .
C15 C 0.52668(19) 0.11836(19) 0.6528(2) 0.0439(13) Uani 1 1 d . . .
N16 N 0.50163(16) 0.09353(15) 0.61251(16) 0.0412(10) Uani 1 1 d . . .
N17 N 0.46089(16) 0.04957(15) 0.62679(17) 0.0453(11) Uani 1 1 d . . .
C18 C 0.46094(19) 0.04761(19) 0.6761(2) 0.0486(14) Uani 1 1 d D . .
C19 C 0.5024(2) 0.0917(2) 0.6947(2) 0.0554(15) Uani 1 1 d . A .
H19 H 0.5115 0.1008 0.7283 0.066 Uiso 1 1 calc R . .
C20A C 0.4225(6) 0.0014(6) 0.7045(7) 0.068(15) Uiso 0.40 1 d PD A 1
C21A C 0.4122(7) -0.0478(5) 0.6776(7) 0.072(7) Uiso 0.40 1 d PD A 1
H21A H 0.3864 -0.0770 0.6955 0.108 Uiso 0.40 1 calc PR A 1
H21B H 0.4432 -0.0495 0.6765 0.108 Uiso 0.40 1 calc PR A 1
H21C H 0.4007 -0.0479 0.6438 0.108 Uiso 0.40 1 calc PR A 1
C22A C 0.3719(5) 0.0012(7) 0.7052(7) 0.073(6) Uiso 0.40 1 d PD A 1
H22A H 0.3465 -0.0288 0.7224 0.110 Uiso 0.40 1 calc PR A 1
H22B H 0.3609 0.0012 0.6711 0.110 Uiso 0.40 1 calc PR A 1
H22C H 0.3764 0.0312 0.7224 0.110 Uiso 0.40 1 calc PR A 1
C23A C 0.4401(9) 0.0018(9) 0.7577(6) 0.115(10) Uiso 0.40 1 d PD A 1
H23A H 0.4146 -0.0279 0.7753 0.173 Uiso 0.40 1 calc PR A 1
H23B H 0.4451 0.0321 0.7746 0.173 Uiso 0.40 1 calc PR A 1
H23C H 0.4717 0.0014 0.7570 0.173 Uiso 0.40 1 calc PR A 1
C20B C 0.4180(6) 0.0018(5) 0.7020(6) 0.045(9) Uiso 0.40 1 d PD A 2
C21B C 0.4226(6) -0.0454(4) 0.6895(6) 0.046(4) Uiso 0.40 1 d PD A 2
H21D H 0.3957 -0.0749 0.7061 0.069 Uiso 0.40 1 calc PR A 2
H21E H 0.4552 -0.0400 0.7010 0.069 Uiso 0.40 1 calc PR A 2
H21F H 0.4199 -0.0509 0.6537 0.069 Uiso 0.40 1 calc PR A 2
C22B C 0.3654(4) -0.0088(5) 0.6879(5) 0.038(3) Uiso 0.40 1 d PD A 2
H22D H 0.3402 -0.0383 0.7059 0.056 Uiso 0.40 1 calc PR A 2
H22E H 0.3603 -0.0150 0.6523 0.056 Uiso 0.40 1 calc PR A 2
H22F H 0.3619 0.0203 0.6966 0.056 Uiso 0.40 1 calc PR A 2
C23B C 0.4266(6) 0.0111(6) 0.7586(4) 0.054(4) Uiso 0.40 1 d PD A 2
H23D H 0.4001 -0.0175 0.7765 0.081 Uiso 0.40 1 calc PR A 2
H23E H 0.4259 0.0416 0.7674 0.081 Uiso 0.40 1 calc PR A 2
H23F H 0.4593 0.0151 0.7674 0.081 Uiso 0.40 1 calc PR A 2
C20C C 0.4254(7) 0.0094(7) 0.7141(7) 0.030(8) Uiso 0.20 1 d PD A 3
C21C C 0.3825(9) -0.0350(8) 0.6836(10) 0.085(11) Uiso 0.20 1 d PD A 3
H21G H 0.3971 -0.0501 0.6624 0.127 Uiso 0.20 1 calc PR A 3
H21H H 0.3653 -0.0220 0.6631 0.127 Uiso 0.20 1 calc PR A 3
H21I H 0.3585 -0.0603 0.7064 0.127 Uiso 0.20 1 calc PR A 3
C22C C 0.4004(12) 0.0317(12) 0.7462(10) 0.097(13) Uiso 0.20 1 d PD A 3
H22G H 0.3826 0.0435 0.7250 0.146 Uiso 0.20 1 calc PR A 3
H22H H 0.4261 0.0599 0.7653 0.146 Uiso 0.20 1 calc PR A 3
H22I H 0.3766 0.0059 0.7688 0.146 Uiso 0.20 1 calc PR A 3
C23C C 0.4524(10) -0.0109(10) 0.7462(9) 0.060(8) Uiso 0.20 1 d PD A 3
H23G H 0.4665 -0.0266 0.7250 0.090 Uiso 0.20 1 calc PR A 3
H23H H 0.4284 -0.0359 0.7693 0.090 Uiso 0.20 1 calc PR A 3
H23I H 0.4794 0.0167 0.7647 0.090 Uiso 0.20 1 calc PR A 3
N24 N 0.65688(15) 0.13202(15) 0.42244(16) 0.0401(10) Uani 1 1 d . . .
C25 C 0.6901(2) 0.1219(2) 0.4020(2) 0.0495(14) Uani 1 1 d . . .
H25 H 0.6953 0.0968 0.4166 0.059 Uiso 1 1 calc R . .
C26 C 0.7174(2) 0.1466(2) 0.3602(2) 0.0561(16) Uani 1 1 d . . .
H26 H 0.7409 0.1386 0.3464 0.067 Uiso 1 1 calc R . .
C27 C 0.7098(2) 0.1830(2) 0.3390(2) 0.0522(14) Uani 1 1 d . . .
H27 H 0.7277 0.2001 0.3100 0.063 Uiso 1 1 calc R . .
C28 C 0.67598(19) 0.19429(19) 0.36045(19) 0.0426(12) Uani 1 1 d . . .
H28 H 0.6704 0.2195 0.3466 0.051 Uiso 1 1 calc R . .
C29 C 0.65009(17) 0.16837(17) 0.40245(19) 0.0358(11) Uani 1 1 d . . .
C30 C 0.61377(17) 0.17707(16) 0.42816(17) 0.0310(10) Uani 1 1 d . . .
N31 N 0.59116(14) 0.14617(14) 0.46692(16) 0.0363(9) Uani 1 1 d . . .
N32 N 0.56009(15) 0.15957(14) 0.48838(15) 0.0374(10) Uani 1 1 d . . .
C33 C 0.56361(18) 0.19889(18) 0.46414(18) 0.0354(11) Uani 1 1 d . . .
C34 C 0.59732(18) 0.21140(18) 0.42523(18) 0.0358(11) Uani 1 1 d . . .
H34 H 0.6069 0.2377 0.4018 0.043 Uiso 1 1 calc R . .
C35 C 0.5339(2) 0.22457(19) 0.4773(2) 0.0452(13) Uani 1 1 d . . .
C36 C 0.5067(3) 0.2068(2) 0.5261(2) 0.0591(16) Uani 1 1 d . . .
H36A H 0.4837 0.1705 0.5247 0.089 Uiso 1 1 calc R . .
H36B H 0.4877 0.2239 0.5326 0.089 Uiso 1 1 calc R . .
H36C H 0.5312 0.2144 0.5526 0.089 Uiso 1 1 calc R . .
C37 C 0.5718(3) 0.2816(2) 0.4813(3) 0.0657(18) Uani 1 1 d . . .
H37A H 0.5539 0.2993 0.4904 0.099 Uiso 1 1 calc R . .
H37B H 0.5886 0.2941 0.4494 0.099 Uiso 1 1 calc R . .
H37C H 0.5968 0.2874 0.5067 0.099 Uiso 1 1 calc R . .
C38 C 0.4966(2) 0.2164(3) 0.4366(2) 0.0657(18) Uani 1 1 d . . .
H38A H 0.4721 0.1805 0.4339 0.099 Uiso 1 1 calc R . .
H38B H 0.5144 0.2286 0.4052 0.099 Uiso 1 1 calc R . .
H38C H 0.4791 0.2348 0.4446 0.099 Uiso 1 1 calc R . .
N39 N 0.62316(18) -0.05182(16) 0.42210(19) 0.0527(12) Uani 1 1 d . . .
C40 C 0.6116(3) -0.0914(2) 0.3939(2) 0.0629(17) Uani 1 1 d . . .
H40 H 0.5822 -0.1055 0.3742 0.075 Uiso 1 1 calc R . .
C41 C 0.6428(3) -0.1125(2) 0.3932(3) 0.069(2) Uani 1 1 d . . .
H41 H 0.6338 -0.1413 0.3735 0.083 Uiso 1 1 calc R . .
C42 C 0.6847(3) -0.0930(3) 0.4196(3) 0.0692(19) Uani 1 1 d . . .
H42 H 0.7061 -0.1070 0.4184 0.083 Uiso 1 1 calc R . .
C43 C 0.6962(3) -0.0521(2) 0.4488(3) 0.0668(18) Uani 1 1 d . . .
H43 H 0.7257 -0.0377 0.4684 0.080 Uiso 1 1 calc R . .
C44 C 0.6651(2) -0.0320(2) 0.4496(2) 0.0523(15) Uani 1 1 d . . .
C45 C 0.6727(2) 0.01125(19) 0.4784(2) 0.0477(14) Uani 1 1 d . . .
N46 N 0.63752(16) 0.02425(15) 0.47327(17) 0.0434(11) Uani 1 1 d . . .
N47 N 0.65017(16) 0.06543(14) 0.50126(17) 0.0441(11) Uani 1 1 d . B .
C48 C 0.6938(2) 0.07876(19) 0.5237(2) 0.0602(17) Uani 1 1 d D . .
C49 C 0.7097(2) 0.0448(2) 0.5106(3) 0.0693(19) Uani 1 1 d . B .
H49 H 0.7390 0.0447 0.5213 0.083 Uiso 1 1 calc R . .
C50A C 0.7157(4) 0.1229(4) 0.5601(4) 0.044(3) Uiso 0.50 1 d PD B 1
C51A C 0.6858(5) 0.1499(5) 0.5660(5) 0.054(3) Uiso 0.50 1 d PD B 1
H51A H 0.7027 0.1773 0.5898 0.081 Uiso 0.50 1 calc PR B 1
H51B H 0.6520 0.1261 0.5779 0.081 Uiso 0.50 1 calc PR B 1
H51C H 0.6835 0.1635 0.5340 0.081 Uiso 0.50 1 calc PR B 1
C52A C 0.7694(4) 0.1597(4) 0.5398(5) 0.058(3) Uiso 0.50 1 d PD B 1
H52A H 0.7883 0.1420 0.5367 0.087 Uiso 0.50 1 calc PR B 1
H52B H 0.7868 0.1880 0.5626 0.087 Uiso 0.50 1 calc PR B 1
H52C H 0.7667 0.1722 0.5073 0.087 Uiso 0.50 1 calc PR B 1
C53A C 0.7216(5) 0.1050(5) 0.6125(4) 0.066(4) Uiso 0.50 1 d PD B 1
H53A H 0.7414 0.0882 0.6099 0.099 Uiso 0.50 1 calc PR B 1
H53B H 0.6884 0.0817 0.6259 0.099 Uiso 0.50 1 calc PR B 1
H53C H 0.7388 0.1341 0.6344 0.099 Uiso 0.50 1 calc PR B 1
C50B C 0.7298(4) 0.1284(4) 0.5480(4) 0.047(3) Uiso 0.50 1 d PD B 2
C51B C 0.7030(5) 0.1592(5) 0.5554(5) 0.064(4) Uiso 0.50 1 d PD B 2
H51D H 0.6723 0.1395 0.5747 0.095 Uiso 0.50 1 calc PR B 2
H51E H 0.6944 0.1672 0.5231 0.095 Uiso 0.50 1 calc PR B 2
H51F H 0.7253 0.1903 0.5730 0.095 Uiso 0.50 1 calc PR B 2
C52B C 0.7777(4) 0.1601(5) 0.5187(5) 0.072(4) Uiso 0.50 1 d PD B 2
H52D H 0.7992 0.1913 0.5367 0.108 Uiso 0.50 1 calc PR B 2
H52E H 0.7692 0.1680 0.4863 0.108 Uiso 0.50 1 calc PR B 2
H52F H 0.7955 0.1415 0.5143 0.108 Uiso 0.50 1 calc PR B 2
C53B C 0.7418(5) 0.1145(5) 0.5995(4) 0.071(4) Uiso 0.50 1 d PD B 2
H53D H 0.7105 0.0942 0.6177 0.107 Uiso 0.50 1 calc PR B 2
H53E H 0.7634 0.1452 0.6181 0.107 Uiso 0.50 1 calc PR B 2
H53F H 0.7591 0.0952 0.5951 0.107 Uiso 0.50 1 calc PR B 2
Cl54 Cl 0.6667 0.3333 0.3333 0.0152(4) Uani 1 6 d S C 1
C55A C 0.6100(9) 0.1506(6) 0.9463(7) 0.104(8) Uani 0.50 1 d PD D 1
H55A H 0.6448 0.1734 0.9350 0.124 Uiso 0.50 1 calc PR D 1
H55B H 0.5874 0.1593 0.9283 0.124 Uiso 0.50 1 calc PR D 1
Cl5A Cl 0.6056(2) 0.1579(2) 1.0103(2) 0.0731(14) Uani 0.50 1 d PD D 1
Cl5B Cl 0.5931(2) 0.08784(18) 0.9336(2) 0.0902(15) Uani 0.50 1 d PD D 1
C55B C 0.6259(14) 0.1534(12) 0.9450(13) 0.059(14) Uiso 0.20 1 d PD E 2
H55C H 0.6596 0.1589 0.9536 0.071 Uiso 0.20 1 calc PR E 2
H55D H 0.6303 0.1817 0.9241 0.071 Uiso 0.20 1 calc PR E 2
Cl5C Cl 0.5932(7) 0.1506(7) 0.9991(7) 0.090(7) Uiso 0.20 1 d PD E 2
Cl5D Cl 0.5919(5) 0.0964(5) 0.9123(5) 0.080(4) Uiso 0.20 1 d PD E 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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cu1 O6 180.00 10_656 . ?
O6 Cu1 O5 81.42(16) . . ?
O6 Cu1 O5 98.58(16) . 10_656 ?
O5 Cu1 O5 180.00 . 10_656 ?
O6 Cu1 O7 107.09(13) 10_656 . ?
O6 Cu1 O7 72.91(13) . . ?
O5 Cu1 O7 108.21(14) . . ?
O5 Cu1 O7 71.79(14) 10_656 . ?
O6 Cu1 Cu3 134.46(11) 10_656 . ?
O6 Cu1 Cu3 45.54(11) . . ?
O5 Cu1 Cu3 35.94(11) . . ?
O5 Cu1 Cu3 144.06(11) 10_656 . ?
O7 Cu1 Cu3 94.40(8) . . ?
O6 Cu1 Cu4 147.08(10) 10_656 . ?
O6 Cu1 Cu4 32.92(10) . . ?
O5 Cu1 Cu4 91.56(11) . . ?
O5 Cu1 Cu4 88.44(11) 10_656 . ?
O7 Cu1 Cu4 40.22(8) . . ?
Cu3 Cu1 Cu4 62.420(15) . . ?
O6 Cu1 Cu2 82.28(10) 10_656 . ?
O6 Cu1 Cu2 97.72(10) . . ?
O5 Cu1 Cu2 39.51(11) . . ?
O5 Cu1 Cu2 140.49(11) 10_656 . ?
O7 Cu1 Cu2 147.68(9) . . ?
Cu3 Cu1 Cu2 60.422(14) . . ?
Cu4 Cu1 Cu2 122.724(14) . . ?
N16 Cu2 O7 93.17(18) . 10_656 ?
N16 Cu2 N32 168.85(17) . . ?
O7 Cu2 N32 95.40(18) 10_656 . ?
N16 Cu2 N9 78.18(17) . . ?
O7 Cu2 N9 169.40(18) 10_656 . ?
N32 Cu2 N9 92.48(16) . . ?
N16 Cu2 O5 94.16(16) . . ?
O7 Cu2 O5 82.5(2) 10_656 . ?
N32 Cu2 O5 94.02(15) . . ?
N9 Cu2 O5 104.00(16) . . ?
N31 Cu3 N47 160.42(17) . . ?
N31 Cu3 O5 94.95(17) . . ?
N47 Cu3 O5 97.01(18) . . ?
N31 Cu3 N24 78.86(16) . . ?
N47 Cu3 N24 90.75(17) . . ?
O5 Cu3 N24 170.99(17) . . ?
N31 Cu3 O6 103.48(15) . . ?
N47 Cu3 O6 94.57(15) . . ?
O5 Cu3 O6 75.03(16) . . ?
N24 Cu3 O6 99.87(15) . . ?
N46 Cu4 N17 163.41(18) . 10_656 ?
N46 Cu4 O6 93.72(17) . . ?
N17 Cu4 O6 93.45(17) 10_656 . ?
N46 Cu4 N39 79.10(19) . . ?
N17 Cu4 N39 93.2(2) 10_656 . ?
O6 Cu4 N39 172.73(18) . . ?
N46 Cu4 O7 98.43(18) . . ?
N17 Cu4 O7 96.71(17) 10_656 . ?
O6 Cu4 O7 88.28(19) . . ?
N39 Cu4 O7 93.9(2) . . ?
Cu3 O5 Cu1 107.13(19) . . ?
Cu3 O5 Cu2 103.12(16) . . ?
Cu1 O5 Cu2 108.14(18) . . ?
Cu4 O6 Cu1 114.15(18) . . ?
Cu4 O6 Cu3 104.32(16) . . ?
Cu1 O6 Cu3 96.32(15) . . ?
C8 O7 Cu2 125.9(4) . 10_656 ?
C8 O7 Cu4 120.8(4) . . ?
Cu2 O7 Cu4 108.2(2) 10_656 . ?
C8 O7 Cu1 108.5(5) . . ?
Cu2 O7 Cu1 97.4(2) 10_656 . ?
Cu4 O7 Cu1 84.15(18) . . ?
C10 N9 C14 118.5(5) . . ?
C10 N9 Cu2 127.0(4) . . ?
C14 N9 Cu2 114.2(3) . . ?
N9 C10 C11 123.4(6) . . ?
C10 C11 C12 118.1(5) . . ?
C11 C12 C13 119.4(6) . . ?
C14 C13 C12 118.3(6) . . ?
N9 C14 C13 122.2(5) . . ?
N9 C14 C15 112.6(5) . . ?
C13 C14 C15 125.2(5) . . ?
N16 C15 C19 110.2(5) . . ?
N16 C15 C14 115.0(5) . . ?
C19 C15 C14 134.8(5) . . ?
C15 N16 N17 108.6(4) . . ?
C15 N16 Cu2 119.8(3) . . ?
N17 N16 Cu2 131.4(3) . . ?
C18 N17 N16 107.9(4) . . ?
C18 N17 Cu4 141.9(4) . 10_656 ?
N16 N17 Cu4 109.5(3) . 10_656 ?
N17 C18 C19 109.5(4) . . ?
N17 C18 C20A 121.8(8) . . ?
C19 C18 C20A 128.6(9) . . ?
N17 C18 C20C 133.4(9) . . ?
C19 C18 C20C 117.1(9) . . ?
N17 C18 C20B 118.4(7) . . ?
C19 C18 C20B 132.0(8) . . ?
C15 C19 C18 103.8(5) . . ?
C18 C20A C23A 110.9(13) . . ?
C18 C20A C22A 108.4(12) . . ?
C23A C20A C22A 109.8(13) . . ?
C18 C20A C21A 110.8(12) . . ?
C23A C20A C21A 110.1(14) . . ?
C22A C20A C21A 106.6(13) . . ?
C22B C20B C18 114.5(11) . . ?
C22B C20B C23B 110.4(11) . . ?
C18 C20B C23B 106.8(11) . . ?
C22B C20B C21B 109.1(11) . . ?
C18 C20B C21B 108.5(11) . . ?
C23B C20B C21B 107.3(11) . . ?
C22C C20C C18 111.2(14) . . ?
C22C C20C C23C 110.9(14) . . ?
C18 C20C C23C 111.6(13) . . ?
C22C C20C C21C 107.1(14) . . ?
C18 C20C C21C 106.4(13) . . ?
C23C C20C C21C 109.5(14) . . ?
C25 N24 C29 119.0(4) . . ?
C25 N24 Cu3 127.5(4) . . ?
C29 N24 Cu3 113.5(3) . . ?
N24 C25 C26 122.4(5) . . ?
C27 C26 C25 118.9(5) . . ?
C26 C27 C28 119.0(5) . . ?
C27 C28 C29 119.3(5) . . ?
N24 C29 C28 121.5(5) . . ?
N24 C29 C30 114.5(4) . . ?
C28 C29 C30 124.1(4) . . ?
N31 C30 C34 109.0(4) . . ?
N31 C30 C29 114.5(4) . . ?
C34 C30 C29 136.4(4) . . ?
N32 N31 C30 108.2(4) . . ?
N32 N31 Cu3 133.1(3) . . ?
C30 N31 Cu3 118.6(3) . . ?
C33 N32 N31 108.6(4) . . ?
C33 N32 Cu2 139.1(3) . . ?
N31 N32 Cu2 112.0(3) . . ?
N32 C33 C34 109.5(4) . . ?
N32 C33 C35 124.1(5) . . ?
C34 C33 C35 126.4(5) . . ?
C30 C34 C33 104.6(4) . . ?
C36 C35 C38 109.7(5) . . ?
C36 C35 C33 112.6(4) . . ?
C38 C35 C33 110.2(4) . . ?
C36 C35 C37 108.4(5) . . ?
C38 C35 C37 108.5(5) . . ?
C33 C35 C37 107.3(4) . . ?
C40 N39 C44 119.4(5) . . ?
C40 N39 Cu4 126.5(5) . . ?
C44 N39 Cu4 114.1(4) . . ?
N39 C40 C41 120.1(7) . . ?
C42 C41 C40 121.3(7) . . ?
C41 C42 C43 118.0(6) . . ?
C42 C43 C44 120.2(7) . . ?
N39 C44 C43 121.0(6) . . ?
N39 C44 C45 113.0(5) . . ?
C43 C44 C45 126.0(6) . . ?
N46 C45 C49 109.1(5) . . ?
N46 C45 C44 115.6(5) . . ?
C49 C45 C44 135.3(5) . . ?
C45 N46 N47 109.0(4) . . ?
C45 N46 Cu4 118.1(4) . . ?
N47 N46 Cu4 132.9(3) . . ?
C48 N47 N46 108.4(4) . . ?
C48 N47 Cu3 138.8(3) . . ?
N46 N47 Cu3 110.3(3) . . ?
N47 C48 C49 109.1(5) . . ?
N47 C48 C50B 128.4(6) . . ?
C49 C48 C50B 120.6(6) . . ?
N47 C48 C50A 119.4(6) . . ?
C49 C48 C50A 131.3(6) . . ?
C45 C49 C48 104.5(5) . . ?
C51A C50A C48 115.6(8) . . ?
C51A C50A C52A 110.4(9) . . ?
C48 C50A C52A 104.7(8) . . ?
C51A C50A C53A 107.7(9) . . ?
C48 C50A C53A 110.3(8) . . ?
C52A C50A C53A 107.9(9) . . ?
C48 C50B C52B 114.0(9) . . ?
C48 C50B C51B 109.1(9) . . ?
C52B C50B C51B 108.4(9) . . ?
C48 C50B C53B 105.3(8) . . ?
C52B C50B C53B 110.9(10) . . ?
C51B C50B C53B 109.0(9) . . ?
Cl5A C55A Cl5B 109.4(10) . . ?
Cl5C C55B Cl5D 109.2(14) . . ?
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 O6 1.997(4) . ?
Cu1 O5 2.020(4) . ?
Cu1 O7 2.781(6) . ?
Cu1 Cu3 3.2131(6) . ?
Cu1 Cu4 3.3517(6) . ?
Cu1 Cu2 3.5875(6) . ?
Cu2 N16 1.931(4) . ?
Cu2 O7 1.935(4) 10_656 ?
Cu2 N32 1.960(4) . ?
Cu2 N9 2.119(4) . ?
Cu2 O5 2.402(4) . ?
Cu2 Cu4 3.3323(8) 10_656 ?
Cu2 Cu3 3.4373(9) . ?
Cu3 N31 1.947(4) . ?
Cu3 N47 1.965(4) . ?
Cu3 O5 1.973(4) . ?
Cu3 N24 2.098(4) . ?
Cu3 O6 2.307(4) . ?
Cu3 Cu4 3.4038(8) . ?
Cu4 N46 1.932(4) . ?
Cu4 N17 1.955(5) 10_656 ?
Cu4 O6 1.996(4) . ?
Cu4 N39 2.087(4) . ?
Cu4 O7 2.176(4) . ?
O7 C8 1.282(8) . ?
N9 C10 1.327(6) . ?
N9 C14 1.344(7) . ?
C10 C11 1.360(8) . ?
C11 C12 1.382(9) . ?
C12 C13 1.388(8) . ?
C13 C14 1.369(8) . ?
C14 C15 1.477(7) . ?
C15 N16 1.333(7) . ?
C15 C19 1.382(8) . ?
N16 N17 1.363(5) . ?
N17 C18 1.336(7) . ?
C18 C19 1.411(8) . ?
C18 C20A 1.528(16) . ?
C18 C20C 1.532(16) . ?
C18 C20B 1.537(14) . ?
C20A C23A 1.534(16) . ?
C20A C22A 1.556(17) . ?
C20A C21A 1.565(16) . ?
C20B C22B 1.532(15) . ?
C20B C23B 1.556(15) . ?
C20B C21B 1.567(15) . ?
C20C C22C 1.532(17) . ?
C20C C23C 1.534(17) . ?
C20C C21C 1.575(17) . ?
N24 C25 1.330(6) . ?
N24 C29 1.350(6) . ?
C25 C26 1.388(8) . ?
C26 C27 1.380(8) . ?
C27 C28 1.380(7) . ?
C28 C29 1.388(7) . ?
C29 C30 1.451(7) . ?
C30 N31 1.352(6) . ?
C30 C34 1.384(6) . ?
N31 N32 1.348(5) . ?
N32 C33 1.333(6) . ?
C33 C34 1.391(7) . ?
C33 C35 1.520(7) . ?
C35 C36 1.512(8) . ?
C35 C38 1.518(8) . ?
C35 C37 1.552(8) . ?
N39 C40 1.326(7) . ?
N39 C44 1.342(7) . ?
C40 C41 1.403(9) . ?
C41 C42 1.325(10) . ?
C42 C43 1.374(9) . ?
C43 C44 1.376(8) . ?
C44 C45 1.458(8) . ?
C45 N46 1.338(6) . ?
C45 C49 1.395(8) . ?
N46 N47 1.356(6) . ?
N47 C48 1.339(7) . ?
C48 C49 1.403(9) . ?
C48 C50B 1.517(11) . ?
C48 C50A 1.534(11) . ?
C50A C51A 1.525(12) . ?
C50A C52A 1.563(13) . ?
C50A C53A 1.563(13) . ?
C50B C52B 1.521(13) . ?
C50B C51B 1.549(13) . ?
C50B C53B 1.555(13) . ?
C55A Cl5A 1.762(16) . ?
C55A Cl5B 1.765(14) . ?
C55B Cl5C 1.75(2) . ?
C55B Cl5D 1.77(2) . ?
