#------------------------------------------------------------------------------
#$Date: 2016-03-25 07:49:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001268.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_7001268
loop_
_publ_author_name
'Khanra, Sumit'
'Weyhermüller, Thomas'
'Chaudhuri, Phalguni'
_publ_section_title
;
 A nonanuclear copper(II) cluster incorporating endogenous alkoxo- and
 exogenous hydroxo bridges containing [Cu3(μ3-OH)] cores
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3847
_journal_page_last               3853
_journal_paper_doi               10.1039/b900711c
_journal_year                    2009
_chemical_formula_moiety
'(C94 H104 Cu9 N8 O18), 2 (Cl O4), 6 (C H4 O)'
_chemical_formula_sum            'C100 H128 Cl2 Cu9 N8 O32'
_chemical_formula_weight         2596.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.714(3)
_cell_angle_beta                 112.031(3)
_cell_angle_gamma                101.112(3)
_cell_formula_units_Z            1
_cell_length_a                   13.0636(4)
_cell_length_b                   15.2420(6)
_cell_length_c                   16.0330(6)
_cell_measurement_reflns_used    14816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.04
_cell_volume                     2643.3(2)
_computing_cell_refinement       'DENZO/Scalepack, Nonius Collect Software'
_computing_data_collection       'Collect, Nonius Collect Software'
_computing_data_reduction        'DENZO/Scalepack, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'952 images at 1.0 deg stepwise rotation in omega, 50 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66247
_diffrn_reflns_theta_full        31.10
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1335
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         16905
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0446
_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)+(0.0416P)²+3.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                13593
_reflns_number_total             16905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900711c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+3.2530P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+3.2530P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.05153(3) 0.23073(2) 0.69159(2) 0.01703(6) Uani 1 d . . .
Cu2 Cu -0.10241(3) 0.19747(2) 0.46667(2) 0.01675(6) Uani 1 d . . .
Cu3 Cu 0.18481(2) -0.03655(2) 0.44895(2) 0.01601(6) Uani 1 d . . .
Cu4 Cu 0.09699(2) 0.16050(2) 0.44696(2) 0.01575(6) Uani 1 d . . .
Cu5 Cu 0.0000 0.0000 0.5000 0.01415(8) Uani 1 d S . .
O1 O -0.00887(15) 0.08664(12) 0.61482(12) 0.0164(3) Uani 1 d D . .
H1A H 0.013(3) 0.073(2) 0.646(2) 0.020 Uiso 1 d D . .
O2 O -0.05674(15) 0.07950(12) 0.42968(12) 0.0162(3) Uani 1 d D . .
H2A H -0.093(3) 0.050(2) 0.3888(19) 0.019 Uiso 1 d D . .
C1 C -0.0383(3) 0.1933(2) 0.9393(2) 0.0329(6) Uani 1 d . . .
H1 H -0.1005 0.1860 0.8798 0.040 Uiso 1 calc R . .
C2 C -0.0636(3) 0.1593(3) 1.0031(3) 0.0435(8) Uani 1 d . . .
H2 H -0.1431 0.1302 0.9878 0.052 Uiso 1 calc R . .
C3 C 0.0266(3) 0.1678(3) 1.0885(2) 0.0416(8) Uani 1 d . . .
H3 H 0.0091 0.1420 1.1305 0.050 Uiso 1 calc R . .
C4 C 0.1418(3) 0.2135(2) 1.1130(2) 0.0350(7) Uani 1 d . . .
H4 H 0.2035 0.2209 1.1728 0.042 Uiso 1 calc R . .
C5 C 0.1686(3) 0.2490(2) 1.0510(2) 0.0282(5) Uani 1 d . . .
H5 H 0.2483 0.2807 1.0685 0.034 Uiso 1 calc R . .
C6 C 0.0782(2) 0.23793(19) 0.96271(19) 0.0244(5) Uani 1 d . . .
O7 O 0.03583(16) 0.20987(13) 0.79867(12) 0.0213(3) Uani 1 d . . .
C7 C 0.1041(2) 0.27061(19) 0.89188(18) 0.0214(5) Uani 1 d . . .
C8 C 0.1925(2) 0.35720(19) 0.92604(18) 0.0228(5) Uani 1 d . . .
H8 H 0.2363 0.3932 0.9957 0.027 Uiso 1 calc R . .
C9 C 0.2252(2) 0.39863(18) 0.86720(18) 0.0214(5) Uani 1 d . . .
N10 N 0.16298(18) 0.36211(15) 0.77112(15) 0.0196(4) Uani 1 d . . .
C11 C 0.1975(2) 0.40667(18) 0.71206(18) 0.0225(5) Uani 1 d . . .
H11A H 0.2692 0.3953 0.7110 0.027 Uiso 1 calc R . .
H11B H 0.2143 0.4784 0.7407 0.027 Uiso 1 calc R . .
O12 O 0.05416(15) 0.25456(12) 0.57970(12) 0.0174(3) Uani 1 d . . .
C12 C 0.0953(2) 0.35870(17) 0.60797(18) 0.0199(4) Uani 1 d . . .
H12 H 0.1241 0.3720 0.5618 0.024 Uiso 1 calc R . .
C13 C -0.0068(2) 0.39648(18) 0.60013(18) 0.0220(5) Uani 1 d . . .
H13A H -0.0218 0.4015 0.6572 0.026 Uiso 1 calc R . .
H13B H 0.0123 0.4623 0.5996 0.026 Uiso 1 calc R . .
N14 N -0.11109(19) 0.32623(15) 0.50756(15) 0.0207(4) Uani 1 d . . .
C15 C -0.1992(2) 0.35037(19) 0.46053(19) 0.0230(5) Uani 1 d . . .
C16 C -0.3019(2) 0.28078(19) 0.37326(19) 0.0226(5) Uani 1 d . . .
H16 H -0.3607 0.3049 0.3426 0.027 Uiso 1 calc R . .
O17 O -0.25506(15) 0.13495(12) 0.36017(13) 0.0208(3) Uani 1 d . . .
C17 C -0.3240(2) 0.18124(18) 0.32903(18) 0.0201(4) Uani 1 d . . .
C18 C -0.4332(2) 0.11681(19) 0.23350(19) 0.0216(5) Uani 1 d . . .
C19 C -0.5312(2) 0.1446(2) 0.1974(2) 0.0277(5) Uani 1 d . . .
H19 H -0.5305 0.2071 0.2338 0.033 Uiso 1 calc R . .
C20 C -0.6297(2) 0.0811(2) 0.1083(2) 0.0320(6) Uani 1 d . . .
H20 H -0.6963 0.1001 0.0847 0.038 Uiso 1 calc R . .
C21 C -0.6312(3) -0.0095(2) 0.0539(2) 0.0327(6) Uani 1 d . . .
H21 H -0.6982 -0.0521 -0.0075 0.039 Uiso 1 calc R . .
C22 C -0.5349(3) -0.0376(2) 0.0894(2) 0.0311(6) Uani 1 d . . .
H22 H -0.5360 -0.1001 0.0525 0.037 Uiso 1 calc R . .
C23 C -0.4368(2) 0.0248(2) 0.1784(2) 0.0250(5) Uani 1 d . . .
H23 H -0.3712 0.0046 0.2022 0.030 Uiso 1 calc R . .
C24 C 0.3380(2) 0.4845(2) 0.9199(2) 0.0276(5) Uani 1 d . . .
H24A H 0.3969 0.4644 0.9028 0.041 Uiso 1 calc R . .
H24B H 0.3668 0.5077 0.9914 0.041 Uiso 1 calc R . .
H24C H 0.3240 0.5376 0.8999 0.041 Uiso 1 calc R . .
C25 C -0.1950(3) 0.45556(19) 0.4977(2) 0.0296(6) Uani 1 d . . .
H25A H -0.1931 0.4748 0.5626 0.044 Uiso 1 calc R . .
H25B H -0.2650 0.4613 0.4511 0.044 Uiso 1 calc R . .
H25C H -0.1242 0.4987 0.5035 0.044 Uiso 1 calc R . .
C31 C 0.1533(2) -0.3364(2) 0.2429(2) 0.0268(5) Uani 1 d . . .
H31 H 0.1045 -0.3001 0.2232 0.032 Uiso 1 calc R . .
C32 C 0.1333(3) -0.4284(2) 0.1753(2) 0.0343(6) Uani 1 d . . .
H32 H 0.0715 -0.4545 0.1097 0.041 Uiso 1 calc R . .
C33 C 0.2041(3) -0.4822(2) 0.2039(3) 0.0368(7) Uani 1 d . . .
H33 H 0.1915 -0.5446 0.1575 0.044 Uiso 1 calc R . .
C34 C 0.2930(3) -0.4444(2) 0.3002(3) 0.0329(6) Uani 1 d . . .
H34 H 0.3404 -0.4816 0.3200 0.039 Uiso 1 calc R . .
C35 C 0.3129(2) -0.3530(2) 0.3677(2) 0.0272(5) Uani 1 d . . .
H35 H 0.3736 -0.3279 0.4337 0.033 Uiso 1 calc R . .
C36 C 0.2441(2) -0.29699(18) 0.3392(2) 0.0227(5) Uani 1 d . . .
O37 O 0.17544(15) -0.16854(12) 0.39045(13) 0.0205(3) Uani 1 d . . .
C37 C 0.2671(2) -0.19570(18) 0.40848(18) 0.0200(4) Uani 1 d . . .
C38 C 0.3791(2) -0.13795(18) 0.48277(19) 0.0216(5) Uani 1 d . . .
H38 H 0.4389 -0.1660 0.4870 0.026 Uiso 1 calc R . .
C39 C 0.4149(2) -0.04043(18) 0.55410(18) 0.0200(4) Uani 1 d . . .
N40 N 0.34650(17) 0.01177(15) 0.54575(14) 0.0178(4) Uani 1 d . . .
C41 C 0.3783(2) 0.10722(17) 0.62551(17) 0.0195(4) Uani 1 d . . .
H41A H 0.4618 0.1467 0.6511 0.023 Uiso 1 calc R . .
H41B H 0.3682 0.0973 0.6806 0.023 Uiso 1 calc R . .
O42 O 0.18228(14) 0.09217(12) 0.51622(12) 0.0168(3) Uani 1 d . . .
C42 C 0.2988(2) 0.16083(17) 0.58453(17) 0.0175(4) Uani 1 d . . .
H42 H 0.2957 0.2102 0.6404 0.021 Uiso 1 calc R . .
C43 C 0.3436(2) 0.21377(18) 0.53130(18) 0.0196(4) Uani 1 d . . .
H43A H 0.4117 0.2745 0.5800 0.024 Uiso 1 calc R . .
H43B H 0.3691 0.1710 0.4891 0.024 Uiso 1 calc R . .
N44 N 0.24700(18) 0.23781(14) 0.47059(15) 0.0180(4) Uani 1 d . . .
C45 C 0.2642(2) 0.29453(17) 0.42653(17) 0.0196(4) Uani 1 d . . .
C46 C 0.1699(2) 0.31306(18) 0.36164(18) 0.0217(5) Uani 1 d . . .
H46 H 0.1904 0.3574 0.3350 0.026 Uiso 1 calc R . .
O47 O 0.00944(15) 0.21241(13) 0.36367(13) 0.0204(3) Uani 1 d . . .
C47 C 0.0519(2) 0.27326(17) 0.33365(17) 0.0200(4) Uani 1 d . . .
C48 C -0.0403(2) 0.29498(19) 0.26089(18) 0.0231(5) Uani 1 d . . .
C49 C -0.0137(3) 0.3651(2) 0.2265(2) 0.0339(6) Uani 1 d . . .
H49 H 0.0659 0.4048 0.2522 0.041 Uiso 1 calc R . .
C50 C -0.1031(3) 0.3775(2) 0.1545(2) 0.0398(7) Uani 1 d . . .
H50 H -0.0839 0.4250 0.1306 0.048 Uiso 1 calc R . .
C51 C -0.2182(3) 0.3220(2) 0.1178(2) 0.0368(7) Uani 1 d . . .
H51 H -0.2785 0.3293 0.0671 0.044 Uiso 1 calc R . .
C52 C -0.2468(3) 0.2553(3) 0.1545(2) 0.0350(7) Uani 1 d . . .
H52 H -0.3270 0.2189 0.1315 0.042 Uiso 1 calc R . .
C53 C -0.1578(2) 0.2418(2) 0.2254(2) 0.0284(6) Uani 1 d . . .
H53 H -0.1779 0.1953 0.2500 0.034 Uiso 1 calc R . .
C54 C 0.5366(2) 0.0009(2) 0.6407(2) 0.0248(5) Uani 1 d . . .
H54A H 0.5829 0.0604 0.6417 0.037 Uiso 1 calc R . .
H54B H 0.5754 -0.0480 0.6344 0.037 Uiso 1 calc R . .
H54C H 0.5305 0.0171 0.7023 0.037 Uiso 1 calc R . .
C55 C 0.3861(2) 0.3415(2) 0.4420(2) 0.0266(5) Uani 1 d . . .
H55A H 0.4363 0.3868 0.5117 0.040 Uiso 1 calc R . .
H55B H 0.3822 0.3778 0.4006 0.040 Uiso 1 calc R . .
H55C H 0.4191 0.2905 0.4240 0.040 Uiso 1 calc R . .
O60 O 0.1362(2) -0.01883(17) 0.29357(16) 0.0420(6) Uani 1 d . . .
H60 H 0.094(4) -0.066(3) 0.259(3) 0.055 Uiso 1 d . . .
C60 C 0.1720(3) 0.0339(2) 0.2466(2) 0.0332(6) Uani 1 d . . .
H60A H 0.2194 0.1021 0.2942 0.050 Uiso 1 calc R . .
H60B H 0.1027 0.0325 0.1928 0.050 Uiso 1 calc R . .
H60C H 0.2194 0.0045 0.2196 0.050 Uiso 1 calc R . .
Cl70 Cl -0.49698(6) -0.55746(5) 0.24066(5) 0.02382(12) Uani 1 d . . .
O71 O -0.5814(2) -0.62171(16) 0.25174(18) 0.0382(5) Uani 1 d . . .
O72 O -0.42600(19) -0.60802(16) 0.21156(17) 0.0345(5) Uani 1 d . . .
O73 O -0.4241(2) -0.47196(17) 0.33249(16) 0.0397(5) Uani 1 d . . .
O74 O -0.55760(19) -0.52564(15) 0.16547(15) 0.0324(4) Uani 1 d . . .
O80 O -0.50478(19) -0.32871(15) 0.18706(17) 0.0342(5) Uani 1 d . . .
H80 H -0.5148 -0.3840 0.1891 0.051 Uiso 1 calc R . .
C80 C -0.6123(3) -0.3106(2) 0.1612(2) 0.0363(7) Uani 1 d . . .
H80A H -0.6323 -0.3012 0.2156 0.054 Uiso 1 calc R . .
H80B H -0.6749 -0.3668 0.1016 0.054 Uiso 1 calc R . .
H80C H -0.6041 -0.2514 0.1484 0.054 Uiso 1 calc R . .
O90 O 0.3660(2) 0.21562(16) 0.86081(15) 0.0384(5) Uani 1 d . . .
H90 H 0.3977 0.2518 0.8404 0.058 Uiso 1 calc R . .
C90 C 0.4233(3) 0.2591(2) 0.9665(2) 0.0341(6) Uani 1 d . . .
H90A H 0.5070 0.2671 0.9913 0.051 Uiso 1 calc R . .
H90B H 0.3868 0.2166 0.9903 0.051 Uiso 1 calc R . .
H90C H 0.4154 0.3235 0.9902 0.051 Uiso 1 calc R . .
O100 O -0.16752(16) -0.05525(13) 0.23835(13) 0.0238(4) Uani 1 d . . .
H100 H -0.2272 -0.1060 0.2115 0.036 Uiso 1 calc R . .
C100 C -0.1597(3) -0.0238(2) 0.1652(2) 0.0299(6) Uani 1 d . . .
H10A H -0.0988 0.0414 0.1976 0.045 Uiso 1 calc R . .
H10B H -0.2357 -0.0205 0.1253 0.045 Uiso 1 calc R . .
H10C H -0.1393 -0.0705 0.1226 0.045 Uiso 1 calc R . .
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'
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'
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
O7 Cu1 N10 95.31(8) . . ?
O7 Cu1 O12 174.75(7) . . ?
N10 Cu1 O12 85.55(8) . . ?
O7 Cu1 O1 89.20(7) . . ?
N10 Cu1 O1 158.82(8) . . ?
O12 Cu1 O1 91.85(7) . . ?
O17 Cu2 N14 96.45(8) . . ?
O17 Cu2 O12 175.97(7) . . ?
N14 Cu2 O12 86.49(8) . . ?
O17 Cu2 O2 93.26(7) . . ?
N14 Cu2 O2 166.89(8) . . ?
O12 Cu2 O2 84.28(7) . . ?
O17 Cu2 Cu4 121.33(6) . . ?
N14 Cu2 Cu4 122.55(7) . . ?
O12 Cu2 Cu4 58.66(5) . . ?
O2 Cu2 Cu4 44.37(5) . . ?
O37 Cu3 N40 96.09(8) . . ?
O37 Cu3 O42 172.56(7) . . ?
N40 Cu3 O42 86.11(8) . . ?
O37 Cu3 O1 87.47(7) . 2_556 ?
N40 Cu3 O1 161.64(8) . 2_556 ?
O42 Cu3 O1 88.27(7) . 2_556 ?
O37 Cu3 Cu5 118.72(5) . . ?
N40 Cu3 Cu5 122.38(6) . . ?
O42 Cu3 Cu5 54.62(5) . . ?
O1 Cu3 Cu5 42.27(5) 2_556 . ?
O47 Cu4 N44 95.12(8) . . ?
O47 Cu4 O42 172.15(7) . . ?
N44 Cu4 O42 85.92(8) . . ?
O47 Cu4 O2 87.52(7) . . ?
N44 Cu4 O2 176.85(8) . . ?
O42 Cu4 O2 91.70(7) . . ?
O47 Cu4 Cu2 62.50(5) . . ?
N44 Cu4 Cu2 136.40(6) . . ?
O42 Cu4 Cu2 121.45(5) . . ?
O2 Cu4 Cu2 43.81(5) . . ?
O47 Cu4 Cu5 126.90(5) . . ?
N44 Cu4 Cu5 137.90(6) . . ?
O42 Cu4 Cu5 52.13(5) . . ?
O2 Cu4 Cu5 39.60(5) . . ?
Cu2 Cu4 Cu5 75.590(11) . . ?
O2 Cu5 O2 180.0 . 2_556 ?
O2 Cu5 O1 89.06(7) . . ?
O2 Cu5 O1 90.94(7) 2_556 . ?
O2 Cu5 O1 90.94(7) . 2_556 ?
O2 Cu5 O1 89.06(7) 2_556 2_556 ?
O1 Cu5 O1 180.0 . 2_556 ?
O2 Cu5 O42 80.75(6) . . ?
O2 Cu5 O42 99.25(6) 2_556 . ?
O1 Cu5 O42 102.73(7) . . ?
O1 Cu5 O42 77.27(7) 2_556 . ?
O2 Cu5 O42 99.25(6) . 2_556 ?
O2 Cu5 O42 80.75(6) 2_556 2_556 ?
O1 Cu5 O42 77.27(7) . 2_556 ?
O1 Cu5 O42 102.73(7) 2_556 2_556 ?
O42 Cu5 O42 180.0 . 2_556 ?
O2 Cu5 Cu3 77.07(5) . 2_556 ?
O2 Cu5 Cu3 102.93(5) 2_556 2_556 ?
O1 Cu5 Cu3 43.01(5) . 2_556 ?
O1 Cu5 Cu3 136.99(5) 2_556 2_556 ?
O42 Cu5 Cu3 138.57(4) . 2_556 ?
O42 Cu5 Cu3 41.43(4) 2_556 2_556 ?
O2 Cu5 Cu3 102.93(5) . . ?
O2 Cu5 Cu3 77.07(5) 2_556 . ?
O1 Cu5 Cu3 136.99(5) . . ?
O1 Cu5 Cu3 43.01(5) 2_556 . ?
O42 Cu5 Cu3 41.43(4) . . ?
O42 Cu5 Cu3 138.57(4) 2_556 . ?
Cu3 Cu5 Cu3 180.0 2_556 . ?
O2 Cu5 Cu4 40.91(5) . . ?
O2 Cu5 Cu4 139.09(5) 2_556 . ?
O1 Cu5 Cu4 96.62(5) . . ?
O1 Cu5 Cu4 83.38(5) 2_556 . ?
O42 Cu5 Cu4 39.87(4) . . ?
O42 Cu5 Cu4 140.13(4) 2_556 . ?
Cu3 Cu5 Cu4 109.897(10) 2_556 . ?
Cu3 Cu5 Cu4 70.103(10) . . ?
O2 Cu5 Cu4 139.09(5) . 2_556 ?
O2 Cu5 Cu4 40.91(5) 2_556 2_556 ?
O1 Cu5 Cu4 83.38(5) . 2_556 ?
O1 Cu5 Cu4 96.62(5) 2_556 2_556 ?
O42 Cu5 Cu4 140.13(4) . 2_556 ?
O42 Cu5 Cu4 39.87(4) 2_556 2_556 ?
Cu3 Cu5 Cu4 70.103(10) 2_556 2_556 ?
Cu3 Cu5 Cu4 109.897(10) . 2_556 ?
Cu4 Cu5 Cu4 180.0 . 2_556 ?
Cu5 O1 Cu1 133.92(9) . . ?
Cu5 O1 Cu3 94.73(7) . 2_556 ?
Cu1 O1 Cu3 109.59(8) . 2_556 ?
Cu5 O2 Cu2 132.92(9) . . ?
Cu5 O2 Cu4 99.49(7) . . ?
Cu2 O2 Cu4 91.82(7) . . ?
C2 C1 C6 119.9(3) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 120.5(3) . . ?
C4 C5 C6 119.9(3) . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 C7 119.3(2) . . ?
C5 C6 C7 121.3(2) . . ?
C7 O7 Cu1 123.33(16) . . ?
O7 C7 C8 125.8(2) . . ?
O7 C7 C6 114.0(2) . . ?
C8 C7 C6 120.2(2) . . ?
C7 C8 C9 126.3(2) . . ?
N10 C9 C8 122.3(2) . . ?
N10 C9 C24 120.7(2) . . ?
C8 C9 C24 117.0(2) . . ?
C9 N10 C11 121.4(2) . . ?
C9 N10 Cu1 124.14(17) . . ?
C11 N10 Cu1 112.08(15) . . ?
N10 C11 C12 107.3(2) . . ?
C12 O12 Cu1 108.90(14) . . ?
C12 O12 Cu2 108.27(14) . . ?
Cu1 O12 Cu2 111.43(8) . . ?
O12 C12 C11 108.14(19) . . ?
O12 C12 C13 109.2(2) . . ?
C11 C12 C13 112.7(2) . . ?
N14 C13 C12 107.48(19) . . ?
C15 N14 C13 123.0(2) . . ?
C15 N14 Cu2 124.89(18) . . ?
C13 N14 Cu2 112.10(15) . . ?
N14 C15 C16 122.5(2) . . ?
N14 C15 C25 120.5(2) . . ?
C16 C15 C25 117.1(2) . . ?
C17 C16 C15 126.0(2) . . ?
C17 O17 Cu2 123.80(16) . . ?
O17 C17 C16 126.0(2) . . ?
O17 C17 C18 113.5(2) . . ?
C16 C17 C18 120.5(2) . . ?
C23 C18 C19 118.6(2) . . ?
C23 C18 C17 118.1(2) . . ?
C19 C18 C17 123.3(2) . . ?
C20 C19 C18 120.2(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 C22 119.6(3) . . ?
C21 C22 C23 120.3(3) . . ?
C22 C23 C18 120.7(2) . . ?
C32 C31 C36 120.6(3) . . ?
C31 C32 C33 120.0(3) . . ?
C34 C33 C32 119.8(3) . . ?
C35 C34 C33 120.3(3) . . ?
C34 C35 C36 120.4(3) . . ?
C31 C36 C35 118.8(2) . . ?
C31 C36 C37 119.2(2) . . ?
C35 C36 C37 122.0(2) . . ?
C37 O37 Cu3 123.44(16) . . ?
O37 C37 C38 124.9(2) . . ?
O37 C37 C36 114.8(2) . . ?
C38 C37 C36 120.2(2) . . ?
C37 C38 C39 126.8(2) . . ?
N40 C39 C38 122.1(2) . . ?
N40 C39 C54 120.8(2) . . ?
C38 C39 C54 117.2(2) . . ?
C39 N40 C41 121.5(2) . . ?
C39 N40 Cu3 124.87(17) . . ?
C41 N40 Cu3 112.02(15) . . ?
N40 C41 C42 108.66(19) . . ?
C42 O42 Cu3 111.40(13) . . ?
C42 O42 Cu4 106.81(13) . . ?
Cu3 O42 Cu4 123.18(9) . . ?
C42 O42 Cu5 145.04(14) . . ?
Cu3 O42 Cu5 83.95(6) . . ?
Cu4 O42 Cu5 88.00(6) . . ?
O42 C42 C41 109.75(18) . . ?
O42 C42 C43 108.53(18) . . ?
C41 C42 C43 111.9(2) . . ?
N44 C43 C42 107.88(19) . . ?
C45 N44 C43 121.3(2) . . ?
C45 N44 Cu4 125.57(17) . . ?
C43 N44 Cu4 112.24(15) . . ?
N44 C45 C46 122.1(2) . . ?
N44 C45 C55 120.3(2) . . ?
C46 C45 C55 117.6(2) . . ?
C47 C46 C45 126.6(2) . . ?
C47 O47 Cu4 125.75(16) . . ?
O47 C47 C46 124.4(2) . . ?
O47 C47 C48 113.8(2) . . ?
C46 C47 C48 121.8(2) . . ?
C53 C48 C49 118.2(2) . . ?
C53 C48 C47 118.6(2) . . ?
C49 C48 C47 123.2(2) . . ?
C48 C49 C50 120.4(3) . . ?
C51 C50 C49 120.5(3) . . ?
C50 C51 C52 120.0(3) . . ?
C51 C52 C53 119.6(3) . . ?
C48 C53 C52 121.2(3) . . ?
O71 Cl70 O72 109.75(13) . . ?
O71 Cl70 O73 109.70(14) . . ?
O72 Cl70 O73 110.27(14) . . ?
O71 Cl70 O74 109.53(14) . . ?
O72 Cl70 O74 109.19(13) . . ?
O73 Cl70 O74 108.37(13) . . ?
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 O7 1.9135(17) . ?
Cu1 N10 1.920(2) . ?
Cu1 O12 1.9465(16) . ?
Cu1 O1 1.9798(18) . ?
Cu2 O17 1.8771(18) . ?
Cu2 N14 1.911(2) . ?
Cu2 O12 1.9491(17) . ?
Cu2 O2 1.9927(17) . ?
Cu2 Cu4 2.8771(4) . ?
Cu3 O37 1.9008(17) . ?
Cu3 N40 1.913(2) . ?
Cu3 O42 1.9437(16) . ?
Cu3 O1 1.9992(18) 2_556 ?
Cu3 Cu5 2.9210(3) . ?
Cu4 O47 1.8878(16) . ?
Cu4 N44 1.912(2) . ?
Cu4 O42 1.9446(16) . ?
Cu4 O2 2.0131(18) . ?
Cu4 Cu5 3.0318(4) . ?
Cu5 O2 1.9595(16) . ?
Cu5 O2 1.9595(16) 2_556 ?
Cu5 O1 1.9713(17) . ?
Cu5 O1 1.9713(17) 2_556 ?
Cu5 O42 2.3949(16) . ?
Cu5 O42 2.3949(16) 2_556 ?
Cu5 Cu3 2.9210(3) 2_556 ?
Cu5 Cu4 3.0318(4) 2_556 ?
O1 Cu3 1.9992(18) 2_556 ?
C1 C2 1.390(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.380(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.384(4) . ?
C5 C6 1.397(4) . ?
C6 C7 1.490(3) . ?
O7 C7 1.314(3) . ?
C7 C8 1.369(4) . ?
C8 C9 1.425(4) . ?
C9 N10 1.307(3) . ?
C9 C24 1.500(4) . ?
N10 C11 1.468(3) . ?
C11 C12 1.521(3) . ?
O12 C12 1.437(3) . ?
C12 C13 1.530(3) . ?
C13 N14 1.469(3) . ?
N14 C15 1.308(3) . ?
C15 C16 1.422(4) . ?
C15 C25 1.513(4) . ?
C16 C17 1.382(4) . ?
O17 C17 1.296(3) . ?
C17 C18 1.501(4) . ?
C18 C23 1.393(4) . ?
C18 C19 1.398(3) . ?
C19 C20 1.389(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.382(4) . ?
C22 C23 1.384(4) . ?
C31 C32 1.389(4) . ?
C31 C36 1.393(4) . ?
C32 C33 1.393(4) . ?
C33 C34 1.386(5) . ?
C34 C35 1.383(4) . ?
C35 C36 1.404(4) . ?
C36 C37 1.494(3) . ?
O37 C37 1.301(3) . ?
C37 C38 1.376(4) . ?
C38 C39 1.426(4) . ?
C39 N40 1.303(3) . ?
C39 C54 1.510(3) . ?
N40 C41 1.470(3) . ?
C41 C42 1.523(3) . ?
O42 C42 1.432(3) . ?
C42 C43 1.527(3) . ?
C43 N44 1.465(3) . ?
N44 C45 1.309(3) . ?
C45 C46 1.426(3) . ?
C45 C55 1.505(3) . ?
C46 C47 1.379(4) . ?
O47 C47 1.293(3) . ?
C47 C48 1.502(3) . ?
C48 C53 1.386(4) . ?
C48 C49 1.388(4) . ?
C49 C50 1.393(4) . ?
C50 C51 1.366(5) . ?
C51 C52 1.378(4) . ?
C52 C53 1.388(4) . ?
O60 C60 1.386(3) . ?
Cl70 O71 1.430(2) . ?
Cl70 O72 1.433(2) . ?
Cl70 O73 1.441(2) . ?
Cl70 O74 1.450(2) . ?
O80 C80 1.415(4) . ?
O90 C90 1.429(4) . ?
O100 C100 1.424(3) . ?
