#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:56:48 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042086.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_7042086
loop_
_publ_author_name
'Barman, Suman K.'
'Mondal, Totan'
'Koley, Debasis'
'Lloret, Francesc'
'Mukherjee, Rabindranath'
_publ_section_title
;
 A phenoxo-bridged dicopper(ii) complex as a model for phosphatase
 activity: mechanistic insights from a combined experimental and
 computational study.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4038
_journal_page_last               4054
_journal_paper_doi               10.1039/c6dt03514k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C63.50 H62.75 Cl2 Cu4 N14.75 O18.50'
_chemical_formula_sum            'C63.5 H62.75 Cl2 Cu4 N14.75 O18.5'
_chemical_formula_weight         1653.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-02-12 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                117.150(5)
_cell_angle_beta                 91.534(5)
_cell_angle_gamma                97.372(5)
_cell_formula_units_Z            2
_cell_length_a                   12.359(5)
_cell_length_b                   17.334(5)
_cell_length_c                   18.273(5)
_cell_measurement_reflns_used    12781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      2.213
_cell_volume                     3438(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1690
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         12781
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0411
_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)+(0.0538P)²+5.1721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10192
_reflns_number_total             12781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03514k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7042086.cif.'
_cod_original_formula_sum        'C63.50 H62.75 Cl2 Cu4 N14.75 O18.50'
_cod_database_code               7042086
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.93735(3) 0.27703(2) 0.62976(2) 0.02099(10) Uani 1 1 d . . . . .
Cu4 Cu 0.86069(3) 0.34131(2) 0.25819(2) 0.02430(10) Uani 1 1 d . . . . .
Cu1 Cu 0.73052(3) 0.11640(2) 0.54244(2) 0.02535(11) Uani 1 1 d . . . . .
Cu3 Cu 0.76488(3) 0.13922(3) 0.11496(3) 0.02874(11) Uani 1 1 d . . . . .
Cl1 Cl 0.57121(7) 0.58553(6) 0.90055(6) 0.0366(2) Uani 1 1 d . . . . .
O5 O 0.99803(17) 0.19797(14) 0.53385(13) 0.0259(5) Uani 1 1 d . . . . .
O4 O 0.87852(17) 0.07334(14) 0.48965(14) 0.0269(5) Uani 1 1 d . . . . .
O9 O 0.85389(19) 0.12105(15) 0.19179(15) 0.0338(6) Uani 1 1 d . . . . .
N4 N 0.8192(2) 0.40278(17) 0.77135(16) 0.0239(6) Uani 1 1 d . . . . .
O8 O 0.70523(18) 0.34122(15) 0.26316(15) 0.0310(5) Uani 1 1 d . . . . .
O10 O 0.87992(19) 0.25092(15) 0.30606(14) 0.0302(5) Uani 1 1 d . . . . .
N11 N 1.0208(2) 0.37542(18) 0.26173(16) 0.0262(6) Uani 1 1 d . . . . .
O16 O 0.5725(3) 0.49581(19) 0.8764(2) 0.0683(10) Uani 1 1 d . . . . .
O1 O 0.78289(16) 0.24143(13) 0.58058(13) 0.0242(5) Uani 1 1 d . . . . .
O3 O 0.92553(19) 0.19349(14) 0.68928(14) 0.0281(5) Uani 1 1 d . . . . .
C5 C 0.8971(3) 0.2708(2) 0.0825(2) 0.0269(7) Uani 1 1 d . . . . .
O6 O 0.84680(17) 0.25531(14) 0.14089(13) 0.0274(5) Uani 1 1 d . . . . .
C028 C 0.8505(4) 0.1139(3) 0.7578(2) 0.0475(11) Uani 1 1 d . . . . .
H02A H 0.9239 0.1295 0.7841 0.071 Uiso 1 1 calc R U . . .
H02B H 0.8303 0.0512 0.7310 0.071 Uiso 1 1 calc R U . . .
H02C H 0.8010 0.1400 0.7986 0.071 Uiso 1 1 calc R U . . .
N14 N 0.5302(5) 0.2595(3) 0.8252(3) 0.0878(17) Uani 1 1 d . . . . .
C25 C 0.7149(3) -0.0506(3) 0.0837(3) 0.0490(11) Uani 1 1 d . . . . .
H25 H 0.7555 -0.0317 0.1341 0.059 Uiso 1 1 calc R U . . .
N3 N 0.6563(2) 0.14507(19) 0.39442(17) 0.0339(7) Uani 1 1 d . . . . .
C011 C 0.9929(3) 0.4381(2) 0.7768(2) 0.0251(7) Uani 1 1 d . . . . .
O17 O 0.6746(3) 0.6357(2) 0.9363(2) 0.0758(11) Uani 1 1 d . . . . .
O7 O 0.64253(19) 0.19630(16) 0.20006(17) 0.0387(6) Uani 1 1 d . . . . .
N5 N 0.9072(2) 0.37899(16) 0.73013(16) 0.0232(6) Uani 1 1 d . . . . .
C27 C 0.6304(3) 0.2747(2) 0.2406(2) 0.0328(8) Uani 1 1 d . . . . .
O18 O 0.5452(3) 0.5935(2) 0.8269(2) 0.0668(9) Uani 1 1 d . . . . .
N2 N 0.6574(2) 0.09983(18) 0.43729(18) 0.0299(7) Uani 1 1 d . . . . .
C07 C 0.5990(2) 0.4054(2) 0.6581(2) 0.0238(7) Uani 1 1 d . . . . .
H07 H 0.5744 0.4424 0.7079 0.029 Uiso 1 1 calc R U . . .
O2 O 0.7534(2) 0.12155(15) 0.64929(15) 0.0323(6) Uani 1 1 d . . . . .
N7 N 0.6994(3) 0.00800(19) 0.0584(2) 0.0431(8) Uani 1 1 d . . . . .
C09 C 0.8481(3) 0.4769(2) 0.8429(2) 0.0305(8) Uani 1 1 d . . . . .
H09 H 0.8011 0.5062 0.8815 0.037 Uiso 1 1 calc R U . . .
C026 C 1.0533(3) 0.0659(2) 0.4383(2) 0.0307(8) Uani 1 1 d . . . . .
H02D H 1.0890 0.0389 0.4658 0.046 Uiso 1 1 calc R U . . .
H02E H 1.1067 0.1059 0.4300 0.046 Uiso 1 1 calc R U . . .
H02F H 1.0181 0.0215 0.3858 0.046 Uiso 1 1 calc R U . . .
C012 C 1.0988(3) 0.4226(2) 0.7448(2) 0.0258(7) Uani 1 1 d . . . . .
C08 C 0.7103(2) 0.3503(2) 0.73653(19) 0.0242(7) Uani 1 1 d . . . . .
H08A H 0.6579 0.3736 0.7766 0.029 Uiso 1 1 calc R U . . .
H08B H 0.7124 0.2903 0.7257 0.029 Uiso 1 1 calc R U . . .
N1 N 0.6498(2) -0.00893(18) 0.49840(19) 0.0338(7) Uani 1 1 d . . . . .
N6 N 1.0930(2) 0.34877(17) 0.67255(17) 0.0249(6) Uani 1 1 d . . . . .
N10 N 1.1016(2) 0.33879(18) 0.21800(17) 0.0276(6) Uani 1 1 d . . . . .
N12 N 0.8884(2) 0.45723(18) 0.36709(16) 0.0268(6) Uani 1 1 d . . . . .
C027 C 0.9690(3) 0.1154(2) 0.49057(19) 0.0242(7) Uani 1 1 d . . . . .
C015 C 1.2859(3) 0.3790(2) 0.6717(3) 0.0370(9) Uani 1 1 d . . . . .
H015 H 1.3491 0.3625 0.6460 0.044 Uiso 1 1 calc R U . . .
C7 C 1.0581(3) 0.2883(2) 0.0170(2) 0.0318(8) Uani 1 1 d . . . . .
H7 H 1.1331 0.2886 0.0138 0.038 Uiso 1 1 calc R U . . .
C02 C 0.5611(2) 0.4057(2) 0.5860(2) 0.0250(7) Uani 1 1 d . . . . .
C30 C 0.9323(4) 0.1268(3) 0.3127(3) 0.0557(12) Uani 1 1 d . . . . .
H30A H 0.9550 0.1692 0.3691 0.084 Uiso 1 1 calc R U . . .
H30B H 0.9943 0.1017 0.2865 0.084 Uiso 1 1 calc R U . . .
H30C H 0.8777 0.0813 0.3112 0.084 Uiso 1 1 calc R U . . .
C013 C 1.1977(3) 0.4771(2) 0.7827(2) 0.0333(8) Uani 1 1 d . . . . .
H013 H 1.2000 0.5277 0.8327 0.040 Uiso 1 1 calc R U . . .
C8 C 1.0774(3) 0.2586(2) 0.1390(2) 0.0317(8) Uani 1 1 d . . . . .
H8A H 1.0380 0.2119 0.1477 0.038 Uiso 1 1 calc R U . . .
H8B H 1.1456 0.2407 0.1168 0.038 Uiso 1 1 calc R U . . .
C017 C 0.7139(3) 0.2358(2) 0.4295(2) 0.0317(8) Uani 1 1 d . . . . .
H01A H 0.7037 0.2583 0.3904 0.038 Uiso 1 1 calc R U . . .
H01B H 0.7918 0.2363 0.4384 0.038 Uiso 1 1 calc R U . . .
C10 C 1.1817(3) 0.4555(2) 0.3285(2) 0.0320(8) Uani 1 1 d . . . . .
H10 H 1.2341 0.4991 0.3680 0.038 Uiso 1 1 calc R U . . .
C04 C 0.6730(3) 0.2950(2) 0.5104(2) 0.0259(7) Uani 1 1 d . . . . .
O15 O 0.4907(3) 0.6176(3) 0.9538(2) 0.0837(12) Uani 1 1 d . . . . .
C16 C 0.8134(3) 0.4958(2) 0.4171(2) 0.0319(8) Uani 1 1 d . . . . .
H16 H 0.7405 0.4692 0.4030 0.038 Uiso 1 1 calc R U . . .
C2 C 0.9983(3) 0.3033(2) -0.0390(2) 0.0349(8) Uani 1 1 d . . . . .
C020 C 0.6018(3) 0.0193(2) 0.3882(2) 0.0391(9) Uani 1 1 d . . . . .
C019 C 0.5656(4) 0.0144(3) 0.3138(3) 0.0577(12) Uani 1 1 d . . . . .
H019 H 0.5250 -0.0338 0.2692 0.069 Uiso 1 1 calc R U . . .
C06 C 0.6729(2) 0.35084(19) 0.65779(19) 0.0225(7) Uani 1 1 d . . . . .
C010 C 0.9588(3) 0.5012(2) 0.8487(2) 0.0318(8) Uani 1 1 d . . . . .
H010 H 1.0022 0.5496 0.8915 0.038 Uiso 1 1 calc R U . . .
C15 C 0.8409(3) 0.5742(2) 0.4892(2) 0.0365(9) Uani 1 1 d . . . . .
H15 H 0.7872 0.5998 0.5229 0.044 Uiso 1 1 calc R U . . .
C023 C 0.5404(3) -0.1282(2) 0.3829(3) 0.0513(12) Uani 1 1 d . . . . .
H023 H 0.5014 -0.1502 0.3314 0.062 Uiso 1 1 calc R U . . .
C12 C 0.9948(3) 0.4960(2) 0.3879(2) 0.0260(7) Uani 1 1 d . . . . .
N9 N 0.6619(3) 0.1833(2) -0.0155(2) 0.0402(8) Uani 1 1 d . . . . .
C19 C 0.5842(5) 0.0512(3) -0.1063(3) 0.0805(19) Uani 1 1 d . . . . .
H19 H 0.5467 0.0039 -0.1535 0.097 Uiso 1 1 calc R U . . .
C014 C 1.2918(3) 0.4550(3) 0.7456(3) 0.0393(9) Uani 1 1 d . . . . .
H014 H 1.3589 0.4908 0.7698 0.047 Uiso 1 1 calc R U . . .
C20 C 0.6315(4) 0.0493(3) -0.0378(3) 0.0559(13) Uani 1 1 d . . . . .
C018 C 0.6019(4) 0.0953(3) 0.3194(3) 0.0534(11) Uani 1 1 d . . . . .
H018 H 0.5909 0.1124 0.2787 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9496(3) 0.6138(2) 0.5104(2) 0.0368(9) Uani 1 1 d . . . . .
H14 H 0.9698 0.6662 0.5587 0.044 Uiso 1 1 calc R U . . .
C11 C 1.0681(3) 0.4472(2) 0.3297(2) 0.0272(7) Uani 1 1 d . . . . .
C9 C 1.1996(3) 0.3856(2) 0.2566(2) 0.0342(8) Uani 1 1 d . . . . .
H9 H 1.2676 0.3728 0.2379 0.041 Uiso 1 1 calc R U . . .
C01 C 0.4864(3) 0.4690(2) 0.5877(2) 0.0348(8) Uani 1 1 d . . . . .
H01C H 0.5273 0.5148 0.5794 0.052 Uiso 1 1 calc R U . . .
H01D H 0.4570 0.4942 0.6403 0.052 Uiso 1 1 calc R U . . .
H01E H 0.4275 0.4381 0.5446 0.052 Uiso 1 1 calc R U . . .
C3 C 0.8864(3) 0.3011(2) -0.0338(2) 0.0336(8) Uani 1 1 d . . . . .
H3 H 0.8448 0.3110 -0.0710 0.040 Uiso 1 1 calc R U . . .
C03 C 0.5987(3) 0.3495(2) 0.5129(2) 0.0274(7) Uani 1 1 d . . . . .
H03 H 0.5733 0.3481 0.4639 0.033 Uiso 1 1 calc R U . . .
C05 C 0.7112(2) 0.29550(19) 0.5833(2) 0.0215(7) Uani 1 1 d . . . . .
C075 C 0.8289(3) 0.8662(3) 0.3404(2) 0.0418(9) Uani 1 1 d . . . . .
H07A H 0.8381 0.9248 0.3853 0.063 Uiso 1 1 calc R U . . .
H07B H 0.8946 0.8416 0.3391 0.063 Uiso 1 1 calc R U . . .
H07C H 0.7685 0.8307 0.3481 0.063 Uiso 1 1 calc R U . . .
C076 C 0.4620(5) 0.3000(3) 0.8465(3) 0.0666(15) Uani 1 1 d . . . . .
C13 C 1.0273(3) 0.5748(2) 0.4592(2) 0.0330(8) Uani 1 1 d . . . . .
H13 H 1.1005 0.6009 0.4721 0.040 Uiso 1 1 calc R U . . .
C016 C 1.1853(3) 0.3280(2) 0.6364(2) 0.0314(8) Uani 1 1 d . . . . .
H016 H 1.1814 0.2776 0.5861 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6045(4) 0.1380(3) -0.0899(3) 0.0655(15) Uani 1 1 d . . . . .
H18 H 0.5825 0.1609 -0.1240 0.079 Uiso 1 1 calc R U . . .
C24 C 0.6724(4) -0.1391(3) 0.0377(3) 0.0657(14) Uani 1 1 d . . . . .
H24 H 0.6849 -0.1789 0.0568 0.079 Uiso 1 1 calc R U . . .
C024 C 0.5454(3) -0.1799(3) 0.4213(3) 0.0573(14) Uani 1 1 d . . . . .
H024 H 0.5106 -0.2380 0.3952 0.069 Uiso 1 1 calc R U . . .
C31 C 0.8848(3) 0.1712(2) 0.2676(2) 0.0315(8) Uani 1 1 d . . . . .
C26 C 0.5192(3) 0.2949(3) 0.2664(3) 0.0546(12) Uani 1 1 d . . . . .
H26A H 0.4876 0.3184 0.2338 0.082 Uiso 1 1 calc R U . . .
H26B H 0.5257 0.3372 0.3237 0.082 Uiso 1 1 calc R U . . .
H26C H 0.4730 0.2421 0.2581 0.082 Uiso 1 1 calc R U . . .
C029 C 0.8447(3) 0.1468(2) 0.6947(2) 0.0293(8) Uani 1 1 d . . . . .
C17 C 0.7120(3) 0.2764(2) 0.0265(2) 0.0336(8) Uani 1 1 d . . . . .
H17A H 0.6938 0.3033 0.0833 0.040 Uiso 1 1 calc R U . . .
H17B H 0.6832 0.3070 -0.0009 0.040 Uiso 1 1 calc R U . . .
C092 C 0.6012(3) -0.1465(2) 0.4981(3) 0.0500(12) Uani 1 1 d . . . . .
H092 H 0.6046 -0.1812 0.5244 0.060 Uiso 1 1 calc R U . . .
C6 C 1.0099(3) 0.2729(2) 0.0779(2) 0.0287(7) Uani 1 1 d . . . . .
N8 N 0.6797(2) 0.13016(19) 0.0169(2) 0.0378(8) Uani 1 1 d . . . . .
C1 C 1.0544(4) 0.3238(3) -0.1024(2) 0.0503(11) Uani 1 1 d . . . . .
H1A H 1.0025 0.3081 -0.1488 0.075 Uiso 1 1 calc R U . . .
H1B H 1.1137 0.2908 -0.1204 0.075 Uiso 1 1 calc R U . . .
H1C H 1.0824 0.3854 -0.0779 0.075 Uiso 1 1 calc R U . . .
C23 C 0.6120(5) -0.1668(3) -0.0363(4) 0.0830(19) Uani 1 1 d . . . . .
H23 H 0.5824 -0.2257 -0.0679 0.100 Uiso 1 1 calc R U . . .
C22 C 0.5953(5) -0.1069(3) -0.0635(4) 0.0809(19) Uani 1 1 d . . . . .
H22 H 0.5545 -0.1245 -0.1135 0.097 Uiso 1 1 calc R U . . .
C4 C 0.8344(3) 0.2847(2) 0.0253(2) 0.0293(8) Uani 1 1 d . . . . .
C21 C 0.6407(4) -0.0201(3) -0.0149(3) 0.0570(13) Uani 1 1 d . . . . .
C021 C 0.5951(3) -0.0421(2) 0.4228(3) 0.0397(10) Uani 1 1 d . . . . .
C025 C 0.6523(3) -0.0598(2) 0.5355(3) 0.0409(10) Uani 1 1 d . . . . .
H025 H 0.6895 -0.0364 0.5878 0.049 Uiso 1 1 calc R U . . .
C808 C 0.8081(5) 0.8683(3) 0.2663(3) 0.0623(13) Uani 1 1 d . . . . .
C888 C 0.3752(5) 0.3530(4) 0.8749(4) 0.0767(16) Uani 1 1 d . . . . .
H88A H 0.3253 0.3410 0.8285 0.115 Uiso 1 1 calc R U . . .
H88B H 0.4065 0.4141 0.9018 0.115 Uiso 1 1 calc R U . . .
H88C H 0.3365 0.3388 0.9131 0.115 Uiso 1 1 calc R U . . .
Cl2 Cl 0.2874(4) 0.2331(4) 0.3618(4) 0.0614(12) Uani 0.5 1 d . . P A 1
O11 O 0.2268(11) 0.2204(9) 0.2903(8) 0.095(4) Uani 0.5 1 d . . P A 1
O12 O 0.3418(7) 0.3197(6) 0.3892(6) 0.067(2) Uani 0.5 1 d . . P A 1
O13 O 0.3633(9) 0.1703(7) 0.3348(8) 0.122(4) Uani 0.5 1 d . . P A 1
O14 O 0.2178(7) 0.2248(5) 0.4175(6) 0.093(3) Uani 0.5 1 d . . P A 1
Cl3 Cl 0.2592(5) 0.2021(4) 0.3247(4) 0.0816(18) Uani 0.5 1 d . . P B 2
O19 O 0.2668(8) 0.2009(8) 0.2466(6) 0.101(4) Uani 0.5 1 d . . P B 2
O1A O 0.2451(11) 0.1253(6) 0.3252(6) 0.124(4) Uani 0.5 1 d . . P B 2
O1B O 0.1467(9) 0.2318(7) 0.3373(8) 0.141(5) Uani 0.5 1 d . . P B 2
O1C O 0.3341(12) 0.2730(8) 0.3978(8) 0.090(4) Uani 0.5 1 d . . P B 2
N0AA N 0.7923(8) 0.8697(4) 0.2062(4) 0.153(3) Uani 1 1 d . . . . .
O0AA O 0.6939(18) 0.4599(13) 1.0055(13) 0.121(7) Uani 0.25 1 d . . P . .
H0AA H 0.6390 0.4364 0.9693 0.182 Uiso 0.25 1 d R U P . .
H0AB H 0.7527 0.4536 0.9816 0.182 Uiso 0.25 1 d R U P . .
N1AA N 0.9104(6) 0.0747(4) 0.0118(4) 0.0839(18) Uani 0.75 1 d . U P C 1
C0AA C 0.9333(8) 0.0347(5) -0.0546(5) 0.0842(19) Uani 0.75 1 d . U P C 1
C3AA C 0.9249(10) -0.0056(8) -0.1248(6) 0.143(5) Uani 0.75 1 d . U P C 1
H3AA H 0.8698 0.0132 -0.1483 0.215 Uiso 0.75 1 calc R U P C 1
H3AB H 0.9040 -0.0667 -0.1399 0.215 Uiso 0.75 1 calc R U P C 1
H3AC H 0.9937 0.0026 -0.1455 0.215 Uiso 0.75 1 calc R U P C 1
O1AA O 0.9927(15) 0.0231(11) -0.0090(11) 0.086(5) Uiso 0.25 1 d . . P D 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'
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_3
O5 Cu2 N5 165.68(10) .
O5 Cu2 O1 96.28(9) .
N5 Cu2 O1 94.38(10) .
O5 Cu2 N6 87.90(10) .
N5 Cu2 N6 78.94(11) .
O1 Cu2 N6 160.65(10) .
O5 Cu2 O3 95.88(9) .
N5 Cu2 O3 92.60(10) .
O1 Cu2 O3 95.43(9) .
N6 Cu2 O3 102.95(10) .
O8 Cu4 O6 94.25(10) .
O8 Cu4 N11 164.46(11) .
O6 Cu4 N11 93.42(10) .
O8 Cu4 N12 89.51(10) .
O6 Cu4 N12 162.77(10) .
N11 Cu4 N12 79.32(11) .
O8 Cu4 O10 99.06(9) .
O6 Cu4 O10 96.66(9) .
N11 Cu4 O10 93.44(10) .
N12 Cu4 O10 99.34(10) .
O2 Cu1 O1 95.28(10) .
O2 Cu1 N2 161.42(11) .
O1 Cu1 N2 93.39(10) .
O2 Cu1 N1 88.99(12) .
O1 Cu1 N1 169.86(10) .
N2 Cu1 N1 80.00(13) .
O2 Cu1 O4 101.29(10) .
O1 Cu1 O4 95.16(9) .
N2 Cu1 O4 94.24(10) .
N1 Cu1 O4 93.01(10) .
O9 Cu3 O6 95.63(10) .
O9 Cu3 N8 166.49(11) .
O6 Cu3 N8 92.90(11) .
O9 Cu3 N7 89.54(11) .
O6 Cu3 N7 164.31(12) .
N8 Cu3 N7 79.60(12) .
O9 Cu3 O7 95.35(11) .
O6 Cu3 O7 92.74(9) .
N8 Cu3 O7 94.68(12) .
N7 Cu3 O7 101.54(12) .
O15 Cl1 O17 110.9(2) .
O15 Cl1 O16 111.4(2) .
O17 Cl1 O16 111.1(2) .
O15 Cl1 O18 107.9(2) .
O17 Cl1 O18 107.6(2) .
O16 Cl1 O18 107.7(2) .
C027 O5 Cu2 128.4(2) .
C027 O4 Cu1 131.4(2) .
C31 O9 Cu3 130.1(2) .
N5 N4 C09 110.4(3) .
N5 N4 C08 120.4(2) .
C09 N4 C08 129.2(3) .
C27 O8 Cu4 127.2(2) .
C31 O10 Cu4 128.8(2) .
N10 N11 C11 106.8(3) .
N10 N11 Cu4 136.2(2) .
C11 N11 Cu4 116.2(2) .
C05 O1 Cu1 120.04(17) .
C05 O1 Cu2 126.70(18) .
Cu1 O1 Cu2 112.41(10) .
C029 O3 Cu2 129.9(2) .
O6 C5 C6 121.2(3) .
O6 C5 C4 119.6(3) .
C6 C5 C4 119.2(3) .
C5 O6 Cu4 123.47(19) .
C5 O6 Cu3 121.81(19) .
Cu4 O6 Cu3 114.48(11) .
N7 C25 C24 122.3(4) .
N2 N3 C018 110.9(3) .
N2 N3 C017 120.6(3) .
C018 N3 C017 128.5(4) .
N5 C011 C010 110.0(3) .
N5 C011 C012 115.7(3) .
C010 C011 C012 134.2(3) .
C27 O7 Cu3 129.6(2) .
C011 N5 N4 106.6(3) .
C011 N5 Cu2 117.2(2) .
N4 N5 Cu2 135.8(2) .
O7 C27 O8 125.9(3) .
O7 C27 C26 118.6(3) .
O8 C27 C26 115.5(3) .
N3 N2 C020 106.4(3) .
N3 N2 Cu1 137.2(2) .
C020 N2 Cu1 115.9(3) .
C02 C07 C06 121.7(3) .
C029 O2 Cu1 126.3(2) .
C25 N7 C21 118.3(3) .
C25 N7 Cu3 127.0(3) .
C21 N7 Cu3 114.5(3) .
N4 C09 C010 107.8(3) .
N6 C012 C013 121.8(3) .
N6 C012 C011 113.3(3) .
C013 C012 C011 124.9(3) .
N4 C08 C06 111.9(3) .
C025 N1 C021 119.5(3) .
C025 N1 Cu1 125.9(3) .
C021 N1 Cu1 114.5(3) .
C016 N6 C012 118.8(3) .
C016 N6 Cu2 126.6(2) .
C012 N6 Cu2 114.6(2) .
N11 N10 C9 110.7(3) .
N11 N10 C8 120.8(3) .
C9 N10 C8 128.6(3) .
C16 N12 C12 118.8(3) .
C16 N12 Cu4 126.7(2) .
C12 N12 Cu4 114.5(2) .
O4 C027 O5 125.4(3) .
O4 C027 C026 118.7(3) .
O5 C027 C026 115.9(3) .
C016 C015 C014 119.2(3) .
C2 C7 C6 122.2(3) .
C03 C02 C07 117.7(3) .
C03 C02 C01 120.9(3) .
C07 C02 C01 121.3(3) .
C014 C013 C012 119.0(3) .
N10 C8 C6 111.1(3) .
N3 C017 C04 112.0(3) .
C9 C10 C11 105.3(3) .
C03 C04 C05 119.8(3) .
C03 C04 C017 120.6(3) .
C05 C04 C017 119.7(3) .
N12 C16 C15 122.1(3) .
C7 C2 C3 117.8(3) .
C7 C2 C1 120.8(4) .
C3 C2 C1 121.4(4) .
N2 C020 C019 109.6(4) .
N2 C020 C021 115.4(3) .
C019 C020 C021 134.9(3) .
C018 C019 C020 105.9(4) .
C07 C06 C05 119.5(3) .
C07 C06 C08 120.5(3) .
C05 C06 C08 120.0(3) .
C09 C010 C011 105.2(3) .
C14 C15 C16 119.0(4) .
C024 C023 C021 118.6(4) .
N12 C12 C13 121.7(3) .
N12 C12 C11 113.6(3) .
C13 C12 C11 124.7(3) .
N8 N9 C18 110.9(3) .
N8 N9 C17 120.3(3) .
C18 N9 C17 128.5(3) .
C18 C19 C20 105.3(4) .
C013 C014 C015 119.2(3) .
N8 C20 C19 109.9(4) .
N8 C20 C21 116.0(4) .
C19 C20 C21 134.0(4) .
N3 C018 C019 107.3(4) .
C13 C14 C15 119.3(3) .
N11 C11 C10 109.4(3) .
N11 C11 C12 116.1(3) .
C10 C11 C12 134.4(3) .
N10 C9 C10 107.8(3) .
C2 C3 C4 122.0(3) .
C02 C03 C04 122.1(3) .
O1 C05 C04 119.8(3) .
O1 C05 C06 121.1(3) .
C04 C05 C06 119.1(3) .
N14 C076 C888 179.3(8) .
C14 C13 C12 119.0(3) .
N6 C016 C015 122.0(3) .
N9 C18 C19 107.3(4) .
C23 C24 C25 118.9(4) .
C092 C024 C023 120.4(4) .
O10 C31 O9 126.4(3) .
O10 C31 C30 119.0(3) .
O9 C31 C30 114.6(3) .
O3 C029 O2 125.4(3) .
O3 C029 C028 119.6(3) .
O2 C029 C028 115.0(3) .
N9 C17 C4 110.2(3) .
C024 C092 C025 118.5(4) .
C7 C6 C5 119.5(3) .
C7 C6 C8 121.0(3) .
C5 C6 C8 119.5(3) .
N9 N8 C20 106.5(3) .
N9 N8 Cu3 137.3(2) .
C20 N8 Cu3 115.9(3) .
C24 C23 C22 119.5(4) .
C23 C22 C21 118.4(4) .
C3 C4 C5 119.3(3) .
C3 C4 C17 121.4(3) .
C5 C4 C17 119.2(3) .
N7 C21 C22 122.5(4) .
N7 C21 C20 113.7(3) .
C22 C21 C20 123.8(4) .
N1 C021 C023 121.1(4) .
N1 C021 C020 114.0(3) .
C023 C021 C020 124.9(4) .
N1 C025 C092 121.9(4) .
N0AA C808 C075 179.2(7) .
O14 Cl2 O11 110.5(8) .
O14 Cl2 O12 113.2(6) .
O11 Cl2 O12 100.1(6) .
O14 Cl2 O13 113.9(5) .
O11 Cl2 O13 106.4(9) .
O12 Cl2 O13 111.7(7) .
O1A Cl3 O19 117.1(7) .
O1A Cl3 O1C 113.0(9) .
O19 Cl3 O1C 118.0(8) .
O1A Cl3 O1B 105.1(8) .
O19 Cl3 O1B 95.2(9) .
O1C Cl3 O1B 104.7(8) .
C0AA N1AA Cu3 146.8(5) 1_556
C3AA C0AA N1AA 160.4(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 O5 1.912(2) .
Cu2 N5 1.968(3) .
Cu2 O1 1.983(2) .
Cu2 N6 2.068(3) .
Cu2 O3 2.166(2) .
Cu4 O8 1.926(2) .
Cu4 O6 1.961(2) .
Cu4 N11 1.982(3) .
Cu4 N12 2.062(3) .
Cu4 O10 2.148(2) .
Cu1 O2 1.925(3) .
Cu1 O1 1.959(2) .
Cu1 N2 1.982(3) .
Cu1 N1 2.042(3) .
Cu1 O4 2.150(2) .
Cu3 O9 1.921(2) .
Cu3 O6 1.970(2) .
Cu3 N8 1.985(3) .
Cu3 N7 2.058(3) .
Cu3 O7 2.188(3) .
Cl1 O15 1.395(3) .
Cl1 O17 1.403(3) .
Cl1 O16 1.412(3) .
Cl1 O18 1.446(3) .
O5 C027 1.274(4) .
O4 C027 1.249(4) .
O9 C31 1.268(4) .
N4 N5 1.340(4) .
N4 C09 1.346(4) .
N4 C08 1.468(4) .
O8 C27 1.275(4) .
O10 C31 1.243(4) .
N11 N10 1.334(4) .
N11 C11 1.340(4) .
O1 C05 1.356(4) .
O3 C029 1.238(4) .
C5 O6 1.360(4) .
C5 C6 1.396(5) .
C5 C4 1.409(5) .
C028 C029 1.506(5) .
N14 C076 1.129(7) .
C25 N7 1.325(5) .
C25 C24 1.389(6) .
N3 N2 1.339(4) .
N3 C018 1.341(5) .
N3 C017 1.469(4) .
C011 N5 1.332(4) .
C011 C010 1.392(5) .
C011 C012 1.455(5) .
O7 C27 1.248(4) .
C27 C26 1.497(5) .
N2 C020 1.343(4) .
C07 C02 1.390(5) .
C07 C06 1.394(4) .
O2 C029 1.282(4) .
N7 C21 1.348(5) .
C09 C010 1.366(5) .
C026 C027 1.507(4) .
C012 N6 1.347(4) .
C012 C013 1.387(4) .
C08 C06 1.504(4) .
N1 C025 1.337(5) .
N1 C021 1.350(5) .
N6 C016 1.340(4) .
N10 C9 1.343(4) .
N10 C8 1.464(4) .
N12 C16 1.337(4) .
N12 C12 1.355(4) .
C015 C016 1.378(5) .
C015 C014 1.382(6) .
C7 C2 1.382(5) .
C7 C6 1.390(5) .
C02 C03 1.382(5) .
C02 C01 1.512(5) .
C30 C31 1.513(5) .
C013 C014 1.372(5) .
C8 C6 1.503(5) .
C017 C04 1.510(5) .
C10 C9 1.368(5) .
C10 C11 1.394(5) .
C04 C03 1.385(5) .
C04 C05 1.397(5) .
C16 C15 1.386(5) .
C2 C3 1.386(5) .
C2 C1 1.517(5) .
C020 C019 1.380(6) .
C020 C021 1.461(6) .
C019 C018 1.372(6) .
C06 C05 1.399(4) .
C15 C14 1.384(5) .
C023 C024 1.373(7) .
C023 C021 1.392(5) .
C12 C13 1.390(5) .
C12 C11 1.448(5) .
N9 N8 1.339(4) .
N9 C18 1.340(5) .
N9 C17 1.472(4) .
C19 C18 1.380(6) .
C19 C20 1.384(6) .
C20 N8 1.339(5) .
C20 C21 1.460(6) .
C14 C13 1.376(5) .
C3 C4 1.389(5) .
C075 C808 1.390(6) .
C076 C888 1.453(8) .
C24 C23 1.371(7) .
C024 C092 1.372(7) .
C17 C4 1.503(5) .
C092 C025 1.385(5) .
C23 C22 1.373(7) .
C22 C21 1.380(6) .
C808 N0AA 1.121(7) .
Cl2 O14 1.396(8) .
Cl2 O11 1.399(14) .
Cl2 O12 1.412(10) .
Cl2 O13 1.451(8) .
Cl3 O1A 1.326(11) .
Cl3 O19 1.423(10) .
Cl3 O1C 1.515(12) .
Cl3 O1B 1.531(12) .
N1AA C0AA 1.154(9) .
N1AA Cu3 19.817(9) 1_556
C0AA C3AA 1.142(11) .
O1AA O1AA 1.03(3) 2_755
