#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306316.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_4306316
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Tapas Senapati'
'E. Carolina Sañudo'
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
Synthesis, Structure, and Magnetism of Hexanuclear Copper(II) Phosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9553
_journal_page_last               9560
_journal_paper_doi               10.1021/ic8011525
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C112 H114 Cl4 Cu6 N18 O32 P4'
_chemical_formula_sum            'C112 H114 Cl4 Cu6 N18 O32 P4'
_chemical_formula_weight         2871.13
_chemical_melting_point          260
_chemical_name_common            copperphosphonate
_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                110.074(2)
_cell_angle_beta                 97.147(2)
_cell_angle_gamma                106.121(2)
_cell_formula_units_Z            1
_cell_length_a                   14.7064(15)
_cell_length_b                   14.8112(15)
_cell_length_c                   15.2607(15)
_cell_measurement_reflns_used    2907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.50
_cell_volume                     2909.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16425
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.9195
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         11192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1178P)²+3.9343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                7828
_reflns_number_total             11192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011525_si_001_3.cif
_cod_data_source_block           Complex-3
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306316
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52713(6) 0.21090(6) 0.34412(5) 0.0213(2) Uani 1 1 d . . .
Cu2 Cu 0.43142(6) -0.10089(6) 0.41278(5) 0.0201(2) Uani 1 1 d . . .
Cu3 Cu 0.25733(6) -0.11707(6) 0.22700(5) 0.0215(2) Uani 1 1 d . . .
P1 P 0.47842(12) -0.02893(12) 0.23773(11) 0.0206(4) Uani 1 1 d . . .
P2 P 0.36293(12) 0.08024(12) 0.43022(10) 0.0181(3) Uani 1 1 d . . .
Cl1 Cl 0.33544(14) 0.42258(14) 0.77474(13) 0.0392(4) Uani 1 1 d . . .
Cl2 Cl 0.05335(17) 0.3365(3) 0.3269(2) 0.0756(8) Uani 1 1 d . . .
O1 O 0.5367(3) 0.0824(3) 0.2639(3) 0.0279(10) Uani 1 1 d . . .
O2 O 0.4936(3) -0.0616(3) 0.3213(3) 0.0242(10) Uani 1 1 d . . .
O3 O 0.3712(3) -0.0555(3) 0.1914(3) 0.0239(9) Uani 1 1 d . . .
O4 O 0.2793(3) -0.0058(3) 0.3503(3) 0.0214(9) Uani 1 1 d . . .
O5 O 0.4237(3) 0.0356(3) 0.4825(3) 0.0184(9) Uani 1 1 d . . .
O6 O 0.4252(3) 0.1580(3) 0.3989(3) 0.0217(9) Uani 1 1 d . . .
O7 O 0.3440(5) 0.3321(5) 0.7813(6) 0.080(2) Uani 1 1 d . . .
O8 O 0.3647(5) 0.4298(7) 0.6891(5) 0.089(3) Uani 1 1 d . . .
O9 O 0.2357(4) 0.4172(5) 0.7681(4) 0.0505(15) Uani 1 1 d . . .
O10 O 0.3979(5) 0.5128(5) 0.8532(5) 0.077(2) Uani 1 1 d . . .
O11 O 0.1297(5) 0.2941(6) 0.3139(5) 0.077(2) Uani 1 1 d . A .
O12A O 0.0653(14) 0.3967(15) 0.4385(14) 0.083(6) Uiso 0.45 1 d P A 1
O13A O 0.0723(7) 0.4296(8) 0.3035(7) 0.061(2) Uiso 0.70 1 d P A 1
O12B O 0.0386(10) 0.3459(11) 0.4144(10) 0.063(4) Uiso 0.55 1 d P A 2
O13B O 0.0345(19) 0.371(2) 0.2536(19) 0.078(7) Uiso 0.30 1 d P A 2
O14 O -0.0315(9) 0.2552(9) 0.2711(8) 0.144(4) Uiso 1 1 d . A .
O15 O 0.8794(6) 0.0762(6) 0.2487(5) 0.083(2) Uani 1 1 d . . .
H15 H 0.9126 0.1330 0.2535 0.125 Uiso 1 1 calc R . .
O16 O 0.5455(13) 0.5760(12) 0.0053(13) 0.230(7) Uiso 1 1 d . . .
N1 N 0.6473(4) 0.2854(4) 0.3123(4) 0.0252(12) Uani 1 1 d . . .
N2 N 0.5677(4) 0.3519(4) 0.4530(3) 0.0202(11) Uani 1 1 d . . .
N3 N 0.4046(4) -0.2494(4) 0.3303(3) 0.0206(11) Uani 1 1 d . . .
N4 N 0.3325(4) -0.1681(4) 0.4713(4) 0.0228(11) Uani 1 1 d . . .
N5 N 0.2329(4) -0.2543(4) 0.1206(4) 0.0250(12) Uani 1 1 d . . .
N6 N 0.1490(4) -0.2093(4) 0.2602(4) 0.0243(12) Uani 1 1 d . . .
N7 N 0.4244(4) 0.2367(4) 0.2395(4) 0.0251(12) Uani 1 1 d . . .
N8 N 0.0565(6) 0.2971(6) -0.0611(7) 0.069(3) Uani 1 1 d . . .
N9 N 0.1571(4) -0.0723(4) 0.1387(4) 0.0242(12) Uani 1 1 d . . .
C53 C 0.0334(4) -0.0159(5) 0.0284(4) 0.0217(13) Uani 1 1 d . . .
C1 C 0.6852(5) 0.2431(5) 0.2409(5) 0.0314(16) Uani 1 1 d . . .
H1 H 0.6520 0.1751 0.1994 0.038 Uiso 1 1 calc R . .
C2 C 0.7702(6) 0.2938(6) 0.2254(6) 0.043(2) Uani 1 1 d . . .
H2 H 0.7932 0.2617 0.1735 0.051 Uiso 1 1 calc R . .
C3 C 0.8216(7) 0.3942(6) 0.2883(7) 0.056(2) Uani 1 1 d . . .
H3 H 0.8812 0.4300 0.2813 0.067 Uiso 1 1 calc R . .
C4 C 0.7816(6) 0.4400(6) 0.3625(6) 0.0424(19) Uani 1 1 d . . .
H4 H 0.8132 0.5081 0.4042 0.051 Uiso 1 1 calc R . .
C5 C 0.6950(5) 0.3842(5) 0.3741(5) 0.0306(16) Uani 1 1 d . . .
C6 C 0.6497(5) 0.4235(5) 0.4530(5) 0.0272(15) Uani 1 1 d . . .
C7 C 0.6863(5) 0.5210(5) 0.5230(5) 0.0274(15) Uani 1 1 d . . .
H7 H 0.7427 0.5684 0.5222 0.033 Uiso 1 1 calc R . .
C8 C 0.6373(5) 0.5481(5) 0.5958(5) 0.0315(16) Uani 1 1 d . . .
H8 H 0.6605 0.6140 0.6437 0.038 Uiso 1 1 calc R . .
C9 C 0.5543(5) 0.4760(5) 0.5955(4) 0.0260(14) Uani 1 1 d . . .
H9 H 0.5209 0.4925 0.6433 0.031 Uiso 1 1 calc R . .
C10 C 0.5213(5) 0.3788(5) 0.5233(4) 0.0223(13) Uani 1 1 d . . .
H10 H 0.4652 0.3304 0.5232 0.027 Uiso 1 1 calc R . .
C11 C 0.4482(5) -0.2842(5) 0.2609(4) 0.0270(15) Uani 1 1 d . . .
H11 H 0.5050 -0.2395 0.2576 0.032 Uiso 1 1 calc R . .
C12 C 0.4122(6) -0.3844(5) 0.1937(5) 0.0350(17) Uani 1 1 d . . .
H12 H 0.4447 -0.4068 0.1465 0.042 Uiso 1 1 calc R . .
C13 C 0.3282(5) -0.4498(5) 0.1978(5) 0.0315(16) Uani 1 1 d . . .
H13 H 0.3016 -0.5166 0.1517 0.038 Uiso 1 1 calc R . .
C14 C 0.2823(5) -0.4169(5) 0.2705(5) 0.0301(15) Uani 1 1 d . . .
H14 H 0.2261 -0.4611 0.2752 0.036 Uiso 1 1 calc R . .
C15 C 0.3236(5) -0.3146(5) 0.3369(4) 0.0232(14) Uani 1 1 d . . .
C16 C 0.2839(5) -0.2697(5) 0.4194(4) 0.0239(14) Uani 1 1 d . . .
C17 C 0.2053(5) -0.3247(5) 0.4443(5) 0.0310(16) Uani 1 1 d . . .
H17 H 0.1716 -0.3939 0.4074 0.037 Uiso 1 1 calc R . .
C18 C 0.1789(6) -0.2720(6) 0.5267(5) 0.0368(17) Uani 1 1 d . . .
H18 H 0.1269 -0.3063 0.5455 0.044 Uiso 1 1 calc R . .
C19 C 0.2291(5) -0.1707(6) 0.5794(5) 0.0343(17) Uani 1 1 d . . .
H19 H 0.2126 -0.1355 0.6349 0.041 Uiso 1 1 calc R . .
C20 C 0.3046(5) -0.1213(5) 0.5493(4) 0.0248(14) Uani 1 1 d . . .
H20 H 0.3379 -0.0519 0.5850 0.030 Uiso 1 1 calc R . .
C21 C 0.2799(5) -0.2704(5) 0.0484(4) 0.0307(16) Uani 1 1 d . . .
H21 H 0.3283 -0.2147 0.0482 0.037 Uiso 1 1 calc R . .
C22 C 0.2597(6) -0.3647(6) -0.0245(5) 0.0383(18) Uani 1 1 d . . .
H22 H 0.2940 -0.3726 -0.0722 0.046 Uiso 1 1 calc R . .
C23 C 0.1858(6) -0.4487(6) -0.0247(5) 0.043(2) Uani 1 1 d . . .
H23 H 0.1700 -0.5135 -0.0730 0.051 Uiso 1 1 calc R . .
C24 C 0.1369(6) -0.4336(5) 0.0482(5) 0.0352(17) Uani 1 1 d . . .
H24 H 0.0874 -0.4881 0.0490 0.042 Uiso 1 1 calc R . .
C25 C 0.1623(5) -0.3360(5) 0.1200(5) 0.0295(15) Uani 1 1 d . . .
C26 C 0.1161(5) -0.3094(5) 0.2012(4) 0.0258(14) Uani 1 1 d . . .
C27 C 0.0406(5) -0.3795(5) 0.2161(5) 0.0341(17) Uani 1 1 d . . .
H27 H 0.0195 -0.4486 0.1763 0.041 Uiso 1 1 calc R . .
C28 C -0.0028(5) -0.3453(6) 0.2906(6) 0.0362(17) Uani 1 1 d . . .
H28 H -0.0541 -0.3909 0.3006 0.043 Uiso 1 1 calc R . .
C29 C 0.0312(5) -0.2432(6) 0.3493(5) 0.0344(17) Uani 1 1 d . . .
H29 H 0.0031 -0.2187 0.3997 0.041 Uiso 1 1 calc R . .
C30 C 0.1071(5) -0.1772(5) 0.3330(5) 0.0281(15) Uani 1 1 d . . .
H30 H 0.1302 -0.1082 0.3737 0.034 Uiso 1 1 calc R . .
C31 C 0.3296(5) 0.1851(5) 0.2237(5) 0.0294(15) Uani 1 1 d . . .
H31 H 0.3115 0.1382 0.2517 0.035 Uiso 1 1 calc R . .
C32 C 0.2579(5) 0.1981(5) 0.1679(5) 0.0327(16) Uani 1 1 d . . .
H32 H 0.1926 0.1640 0.1623 0.039 Uiso 1 1 calc R . .
C33 C 0.2827(6) 0.2625(5) 0.1197(5) 0.0332(17) Uani 1 1 d . . .
C34 C 0.3813(6) 0.3147(5) 0.1357(5) 0.0325(16) Uani 1 1 d . . .
H34 H 0.4017 0.3596 0.1061 0.039 Uiso 1 1 calc R . .
C35 C 0.4488(6) 0.3002(5) 0.1948(5) 0.0311(16) Uani 1 1 d . . .
H35 H 0.5145 0.3361 0.2043 0.037 Uiso 1 1 calc R . .
C36 C 0.2040(6) 0.2742(5) 0.0560(5) 0.0365(18) Uani 1 1 d . . .
C37 C 0.2166(7) 0.2844(5) -0.0301(5) 0.048(2) Uani 1 1 d . . .
H37 H 0.2739 0.2849 -0.0499 0.058 Uiso 1 1 calc R . .
C38 C 0.1380(7) 0.2937(6) -0.0852(7) 0.063(3) Uani 1 1 d . . .
H38 H 0.1449 0.2979 -0.1436 0.076 Uiso 1 1 calc R . .
C39 C 0.0462(7) 0.2893(6) 0.0213(7) 0.061(3) Uani 1 1 d . . .
H39 H -0.0112 0.2920 0.0400 0.073 Uiso 1 1 calc R . .
C40 C 0.1177(6) 0.2772(6) 0.0814(6) 0.045(2) Uani 1 1 d . . .
H40 H 0.1071 0.2711 0.1383 0.054 Uiso 1 1 calc R . .
C41 C 0.5293(5) -0.1013(5) 0.1485(4) 0.0256(14) Uani 1 1 d . . .
H41 H 0.4926 -0.1740 0.1296 0.031 Uiso 1 1 calc R . .
C42 C 0.6384(6) -0.0839(6) 0.1845(5) 0.0359(17) Uani 1 1 d . . .
H42A H 0.6714 -0.0172 0.2364 0.043 Uiso 1 1 calc R . .
H42B H 0.6462 -0.1364 0.2060 0.043 Uiso 1 1 calc R . .
C43 C 0.6765(9) -0.0910(14) 0.0943(9) 0.127(6) Uani 1 1 d . . .
H43A H 0.7450 -0.0492 0.1127 0.152 Uiso 1 1 calc R . .
H43B H 0.6703 -0.1613 0.0575 0.152 Uiso 1 1 calc R . .
C44 C 0.6227(6) -0.0569(7) 0.0375(5) 0.046(2) Uani 1 1 d . . .
H44 H 0.6452 -0.0266 -0.0035 0.055 Uiso 1 1 calc R . .
C45 C 0.5213(6) -0.0786(6) 0.0557(5) 0.0375(18) Uani 1 1 d . . .
H45A H 0.4746 -0.1372 0.0017 0.045 Uiso 1 1 calc R . .
H45B H 0.5007 -0.0199 0.0652 0.045 Uiso 1 1 calc R . .
C46 C 0.3072(5) 0.1521(5) 0.5163(4) 0.0243(14) Uani 1 1 d . . .
H46 H 0.3592 0.2053 0.5712 0.029 Uiso 1 1 calc R . .
C47 C 0.2328(5) 0.0882(5) 0.5548(5) 0.0265(14) Uani 1 1 d . . .
H47A H 0.2219 0.0158 0.5220 0.032 Uiso 1 1 calc R . .
H47B H 0.2567 0.1083 0.6232 0.032 Uiso 1 1 calc R . .
C48 C 0.1396(6) 0.1096(8) 0.5351(9) 0.067(3) Uani 1 1 d . . .
H48A H 0.0929 0.0530 0.4795 0.081 Uiso 1 1 calc R . .
H48B H 0.1109 0.1188 0.5900 0.081 Uiso 1 1 calc R . .
C49 C 0.1657(6) 0.2053(7) 0.5164(7) 0.055(2) Uani 1 1 d . . .
H49A H 0.1110 0.2053 0.4738 0.066 Uiso 1 1 calc R . .
H49B H 0.1843 0.2653 0.5761 0.066 Uiso 1 1 calc R . .
C50 C 0.2488(5) 0.2048(5) 0.4711(5) 0.0299(15) Uani 1 1 d . . .
H50A H 0.2894 0.2742 0.4842 0.036 Uiso 1 1 calc R . .
H50B H 0.2257 0.1670 0.4020 0.036 Uiso 1 1 calc R . .
C51 C 0.1681(5) -0.0720(5) 0.0538(5) 0.0310(16) Uani 1 1 d . . .
H51 H 0.2193 -0.0899 0.0315 0.037 Uiso 1 1 calc R . .
C52 C 0.1076(5) -0.0468(5) -0.0032(5) 0.0300(15) Uani 1 1 d . . .
H52 H 0.1171 -0.0506 -0.0633 0.036 Uiso 1 1 calc R . .
C54 C 0.0246(6) -0.0116(6) 0.1192(5) 0.0393(19) Uani 1 1 d . . .
H54 H -0.0214 0.0129 0.1463 0.047 Uiso 1 1 calc R . .
C55 C 0.0844(6) -0.0437(6) 0.1684(5) 0.0414(19) Uani 1 1 d . . .
H55 H 0.0735 -0.0456 0.2265 0.050 Uiso 1 1 calc R . .
C56 C 0.9301(11) 0.0472(12) 0.3180(9) 0.118(5) Uani 1 1 d . . .
H56A H 0.9973 0.0618 0.3157 0.177 Uiso 1 1 calc R . .
H56B H 0.9000 -0.0247 0.3021 0.177 Uiso 1 1 calc R . .
H56C H 0.9261 0.0854 0.3816 0.177 Uiso 1 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'
P P 0.1023 0.0942 '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
O6 Cu1 O1 98.22(18) . . ?
O6 Cu1 N1 169.1(2) . . ?
O1 Cu1 N1 89.2(2) . . ?
O6 Cu1 N2 90.69(19) . . ?
O1 Cu1 N2 158.53(19) . . ?
N1 Cu1 N2 79.7(2) . . ?
O6 Cu1 N7 92.89(19) . . ?
O1 Cu1 N7 101.68(18) . . ?
N1 Cu1 N7 93.4(2) . . ?
N2 Cu1 N7 97.31(18) . . ?
O2 Cu2 O5 94.41(16) . . ?
O2 Cu2 N4 162.1(2) . . ?
O5 Cu2 N4 92.35(18) . . ?
O2 Cu2 N3 89.81(19) . . ?
O5 Cu2 N3 166.28(19) . . ?
N4 Cu2 N3 80.0(2) . . ?
O2 Cu2 O5 89.69(17) . 2_656 ?
O5 Cu2 O5 83.15(15) . 2_656 ?
N4 Cu2 O5 107.58(17) . 2_656 ?
N3 Cu2 O5 109.96(17) . 2_656 ?
O3 Cu3 O4 97.38(18) . . ?
O3 Cu3 N5 91.4(2) . . ?
O4 Cu3 N5 164.87(19) . . ?
O3 Cu3 N6 166.65(19) . . ?
O4 Cu3 N6 90.20(19) . . ?
N5 Cu3 N6 79.0(2) . . ?
O3 Cu3 N9 94.51(18) . . ?
O4 Cu3 N9 97.44(18) . . ?
N5 Cu3 N9 94.11(19) . . ?
N6 Cu3 N9 95.38(19) . . ?
O1 P1 O2 112.6(2) . . ?
O1 P1 O3 111.8(2) . . ?
O2 P1 O3 113.5(3) . . ?
O1 P1 C41 105.5(3) . . ?
O2 P1 C41 105.2(3) . . ?
O3 P1 C41 107.5(3) . . ?
O6 P2 O4 114.4(2) . . ?
O6 P2 O5 112.7(2) . . ?
O4 P2 O5 110.2(2) . . ?
O6 P2 C46 104.8(3) . . ?
O4 P2 C46 106.3(3) . . ?
O5 P2 C46 107.8(2) . . ?
O7 Cl1 O10 113.0(5) . . ?
O7 Cl1 O9 108.8(4) . . ?
O10 Cl1 O9 110.2(4) . . ?
O7 Cl1 O8 108.5(5) . . ?
O10 Cl1 O8 106.2(5) . . ?
O9 Cl1 O8 110.2(4) . . ?
O12B Cl2 O14 98.7(8) . . ?
O12B Cl2 O13B 141.8(12) . . ?
O14 Cl2 O13B 82.5(12) . . ?
O12B Cl2 O11 107.1(6) . . ?
O14 Cl2 O11 104.4(6) . . ?
O13B Cl2 O11 109.5(11) . . ?
O12B Cl2 O13A 117.8(8) . . ?
O14 Cl2 O13A 115.7(6) . . ?
O13B Cl2 O13A 36.2(10) . . ?
O11 Cl2 O13A 111.6(5) . . ?
O12B Cl2 O12A 25.2(8) . . ?
O14 Cl2 O12A 120.7(9) . . ?
O13B Cl2 O12A 126.6(13) . . ?
O11 Cl2 O12A 109.3(7) . . ?
O13A Cl2 O12A 95.2(8) . . ?
P1 O1 Cu1 134.3(3) . . ?
P1 O2 Cu2 143.7(3) . . ?
P1 O3 Cu3 129.2(2) . . ?
P2 O4 Cu3 139.9(3) . . ?
P2 O5 Cu2 120.0(2) . . ?
P2 O5 Cu2 134.2(2) . 2_656 ?
Cu2 O5 Cu2 96.86(15) . 2_656 ?
P2 O6 Cu1 155.5(3) . . ?
C1 N1 C5 119.1(6) . . ?
C1 N1 Cu1 125.0(5) . . ?
C5 N1 Cu1 115.7(4) . . ?
C10 N2 C6 118.7(5) . . ?
C10 N2 Cu1 125.7(4) . . ?
C6 N2 Cu1 115.6(4) . . ?
C11 N3 C15 118.9(5) . . ?
C11 N3 Cu2 125.9(5) . . ?
C15 N3 Cu2 114.1(4) . . ?
C20 N4 C16 118.2(6) . . ?
C20 N4 Cu2 126.5(4) . . ?
C16 N4 Cu2 115.0(4) . . ?
C25 N5 C21 117.6(6) . . ?
C25 N5 Cu3 117.2(4) . . ?
C21 N5 Cu3 125.2(5) . . ?
C30 N6 C26 119.3(6) . . ?
C30 N6 Cu3 125.0(4) . . ?
C26 N6 Cu3 115.7(4) . . ?
C31 N7 C35 117.4(6) . . ?
C31 N7 Cu1 115.8(4) . . ?
C35 N7 Cu1 126.8(5) . . ?
C38 N8 C39 117.2(8) . . ?
C51 N9 C55 115.9(5) . . ?
C51 N9 Cu3 121.6(4) . . ?
C55 N9 Cu3 122.5(4) . . ?
C52 C53 C54 116.1(5) . . ?
C52 C53 C53 123.3(7) . 2 ?
C54 C53 C53 120.5(7) . 2 ?
N1 C1 C2 123.5(7) . . ?
C1 C2 C3 118.7(7) . . ?
C2 C3 C4 118.2(7) . . ?
C5 C4 C3 120.1(8) . . ?
N1 C5 C4 120.3(6) . . ?
N1 C5 C6 115.4(6) . . ?
C4 C5 C6 124.3(7) . . ?
N2 C6 C7 121.9(6) . . ?
N2 C6 C5 113.5(6) . . ?
C7 C6 C5 124.5(6) . . ?
C6 C7 C8 118.9(6) . . ?
C9 C8 C7 119.2(6) . . ?
C8 C9 C10 119.2(6) . . ?
N2 C10 C9 122.2(6) . . ?
N3 C11 C12 122.5(7) . . ?
C13 C12 C11 118.8(7) . . ?
C12 C13 C14 120.2(6) . . ?
C13 C14 C15 117.9(7) . . ?
N3 C15 C14 121.6(6) . . ?
N3 C15 C16 114.6(5) . . ?
C14 C15 C16 123.8(6) . . ?
N4 C16 C17 121.9(6) . . ?
N4 C16 C15 113.6(6) . . ?
C17 C16 C15 124.4(6) . . ?
C16 C17 C18 117.6(7) . . ?
C19 C18 C17 120.2(7) . . ?
C18 C19 C20 118.8(6) . . ?
N4 C20 C19 123.3(6) . . ?
N5 C21 C22 123.7(7) . . ?
C21 C22 C23 118.1(7) . . ?
C24 C23 C22 119.0(7) . . ?
C23 C24 C25 119.5(7) . . ?
N5 C25 C24 122.1(7) . . ?
N5 C25 C26 112.9(5) . . ?
C24 C25 C26 125.0(7) . . ?
N6 C26 C27 120.6(6) . . ?
N6 C26 C25 115.2(6) . . ?
C27 C26 C25 124.1(6) . . ?
C28 C27 C26 119.6(6) . . ?
C29 C28 C27 118.8(6) . . ?
C28 C29 C30 119.6(7) . . ?
N6 C30 C29 122.1(7) . . ?
N7 C31 C32 122.8(6) . . ?
C31 C32 C33 120.0(7) . . ?
C34 C33 C32 116.5(6) . . ?
C34 C33 C36 123.5(6) . . ?
C32 C33 C36 120.0(7) . . ?
C35 C34 C33 120.2(7) . . ?
N7 C35 C34 123.0(7) . . ?
C40 C36 C37 117.8(7) . . ?
C40 C36 C33 121.0(7) . . ?
C37 C36 C33 121.2(8) . . ?
C36 C37 C38 116.8(9) . . ?
N8 C38 C37 125.5(9) . . ?
N8 C39 C40 122.9(10) . . ?
C36 C40 C39 119.8(9) . . ?
C42 C41 C45 106.0(5) . . ?
C42 C41 P1 114.2(4) . . ?
C45 C41 P1 113.5(4) . . ?
C43 C42 C41 102.2(6) . . ?
C44 C43 C42 109.7(8) . . ?
C43 C44 C45 107.4(7) . . ?
C44 C45 C41 105.8(6) . . ?
C47 C46 C50 104.5(5) . . ?
C47 C46 P2 115.6(4) . . ?
C50 C46 P2 111.4(4) . . ?
C48 C47 C46 106.3(5) . . ?
C49 C48 C47 106.9(7) . . ?
C50 C49 C48 105.4(6) . . ?
C49 C50 C46 106.0(6) . . ?
N9 C51 C52 123.4(6) . . ?
C53 C52 C51 120.4(6) . . ?
C55 C54 C53 119.4(6) . . ?
N9 C55 C54 124.5(6) . . ?
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 1.915(4) . ?
Cu1 O1 1.932(4) . ?
Cu1 N1 2.018(5) . ?
Cu1 N2 2.039(5) . ?
Cu1 N7 2.262(5) . ?
Cu2 O2 1.924(4) . ?
Cu2 O5 1.978(4) . ?
Cu2 N4 2.008(5) . ?
Cu2 N3 2.017(5) . ?
Cu2 O5 2.230(4) 2_656 ?
Cu3 O3 1.911(4) . ?
Cu3 O4 1.945(4) . ?
Cu3 N5 2.020(5) . ?
Cu3 N6 2.032(5) . ?
Cu3 N9 2.257(5) . ?
P1 O1 1.513(5) . ?
P1 O2 1.525(4) . ?
P1 O3 1.526(5) . ?
P1 C41 1.805(6) . ?
P2 O6 1.515(4) . ?
P2 O4 1.521(4) . ?
P2 O5 1.545(4) . ?
P2 C46 1.823(6) . ?
Cl1 O7 1.415(6) . ?
Cl1 O10 1.418(7) . ?
Cl1 O9 1.435(5) . ?
Cl1 O8 1.454(7) . ?
Cl2 O12B 1.347(13) . ?
Cl2 O14 1.389(12) . ?
Cl2 O13B 1.40(3) . ?
Cl2 O11 1.434(7) . ?
Cl2 O13A 1.501(10) . ?
Cl2 O12A 1.589(19) . ?
O5 Cu2 2.230(4) 2_656 ?
O15 C56 1.468(14) . ?
N1 C1 1.330(8) . ?
N1 C5 1.356(9) . ?
N2 C10 1.347(8) . ?
N2 C6 1.367(8) . ?
N3 C11 1.332(8) . ?
N3 C15 1.349(8) . ?
N4 C20 1.333(8) . ?
N4 C16 1.359(8) . ?
N5 C25 1.355(9) . ?
N5 C21 1.359(8) . ?
N6 C30 1.347(8) . ?
N6 C26 1.349(8) . ?
N7 C31 1.337(9) . ?
N7 C35 1.339(8) . ?
N8 C38 1.305(14) . ?
N8 C39 1.325(13) . ?
N9 C51 1.327(8) . ?
N9 C55 1.329(9) . ?
C53 C52 1.375(9) . ?
C53 C54 1.388(9) . ?
C53 C53 1.504(11) 2 ?
C1 C2 1.363(10) . ?
C2 C3 1.385(12) . ?
C3 C4 1.397(11) . ?
C4 C5 1.381(10) . ?
C5 C6 1.472(9) . ?
C6 C7 1.372(9) . ?
C7 C8 1.404(10) . ?
C8 C9 1.380(10) . ?
C9 C10 1.383(9) . ?
C11 C12 1.386(9) . ?
C12 C13 1.366(10) . ?
C13 C14 1.386(10) . ?
C14 C15 1.405(9) . ?
C15 C16 1.480(9) . ?
C16 C17 1.394(9) . ?
C17 C18 1.399(10) . ?
C18 C19 1.361(10) . ?
C19 C20 1.374(9) . ?
C21 C22 1.377(9) . ?
C22 C23 1.405(11) . ?
C23 C24 1.387(11) . ?
C24 C25 1.393(9) . ?
C25 C26 1.475(9) . ?
C26 C27 1.395(10) . ?
C27 C28 1.386(10) . ?
C28 C29 1.370(10) . ?
C29 C30 1.375(9) . ?
C31 C32 1.370(9) . ?
C32 C33 1.393(10) . ?
C33 C34 1.386(10) . ?
C33 C36 1.502(9) . ?
C34 C35 1.368(9) . ?
C36 C40 1.381(11) . ?
C36 C37 1.401(11) . ?
C37 C38 1.410(11) . ?
C39 C40 1.399(10) . ?
C41 C42 1.549(10) . ?
C41 C45 1.563(8) . ?
C42 C43 1.531(11) . ?
C43 C44 1.409(13) . ?
C44 C45 1.517(10) . ?
C46 C47 1.551(8) . ?
C46 C50 1.554(8) . ?
C47 C48 1.507(10) . ?
C48 C49 1.497(12) . ?
C49 C50 1.477(10) . ?
C51 C52 1.380(9) . ?
C54 C55 1.369(9) . ?
