#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316582.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_4316582
loop_
_publ_author_name
'Maravanji S. Balakrishna'
'D. Suresh'
'Ankit Rai'
'Joel T. Mague'
'Dulal Panda'
_publ_section_title
;
 Dinuclear Copper(I) Complexes Containing Cyclodiphosphazane Derivatives
 and Pyridyl Ligands: Synthesis, Structural Studies, and Antiproliferative
 Activity toward Human Cervical and Breast Cancer Cells
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8790
_journal_page_last               8801
_journal_paper_doi               10.1021/ic100944d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C44 H67 Cu2 I2 N11 O4 P2'
_chemical_formula_sum            'C44 H67 Cu2 I2 N11 O4 P2'
_chemical_formula_weight         1256.91
_chemical_name_systematic
; 
 1,3-Di(tert-butyl)-2,4-di(4-methylpiperazinyl)-2,4-
bis(iodo(1,10-phenanthroline-κ²N,N')copper(I))-
[1,3,2,4]-diazadiphosphetidine tetrahydrate 
acetonitrile solvate
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.025(1)
_cell_angle_beta                 92.238(1)
_cell_angle_gamma                107.422(1)
_cell_formula_units_Z            2
_cell_length_a                   12.6096(9)
_cell_length_b                   14.843(1)
_cell_length_c                   14.939(1)
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.266
_cell_measurement_theta_min      2.286
_cell_volume                     2582.0(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28663
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.7140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         22244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0372
_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)+(0.0267P)²+12.2532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                18663
_reflns_number_total             22244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100944d_si_002.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4316582
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
I1 I 0.71070(2) 0.610449(18) 0.633656(19) 0.01603(6) Uani 1 1 d . . .
I2 I 0.32222(2) -0.067268(18) 0.629998(19) 0.01620(6) Uani 1 1 d . . .
Cu1 Cu 0.69492(4) 0.42884(4) 0.64795(3) 0.01351(10) Uani 1 1 d . . .
Cu2 Cu 0.34599(4) 0.11959(3) 0.64963(3) 0.01299(10) Uani 1 1 d . . .
P1 P 0.62230(8) 0.38070(7) 0.76698(7) 0.01077(18) Uani 1 1 d . . .
P2 P 0.45041(8) 0.23216(7) 0.76739(7) 0.01063(18) Uani 1 1 d . . .
N1 N 0.4811(3) 0.3542(2) 0.7767(2) 0.0107(6) Uani 1 1 d . . .
N2 N 0.5947(3) 0.2650(2) 0.7804(2) 0.0108(6) Uani 1 1 d . . .
N3 N 0.6985(3) 0.4533(2) 0.8654(2) 0.0133(6) Uani 1 1 d . . .
N4 N 0.8385(3) 0.5784(3) 1.0289(2) 0.0176(7) Uani 1 1 d . . .
N5 N 0.3956(3) 0.2128(2) 0.8641(2) 0.0136(6) Uani 1 1 d . . .
N6 N 0.3784(3) 0.1517(3) 1.0342(2) 0.0174(7) Uani 1 1 d . . .
N7 N 0.8547(3) 0.4194(2) 0.6208(2) 0.0156(7) Uani 1 1 d . . .
N8 N 0.6648(3) 0.3690(2) 0.5056(2) 0.0144(7) Uani 1 1 d . . .
N9 N 0.3328(3) 0.1237(2) 0.5132(2) 0.0123(6) Uani 1 1 d . . .
N10 N 0.1773(3) 0.1200(2) 0.6328(2) 0.0153(7) Uani 1 1 d . . .
C1 C 0.4068(3) 0.4067(3) 0.7492(3) 0.0144(8) Uani 1 1 d . . .
C2 C 0.4577(3) 0.5143(3) 0.8010(3) 0.0169(8) Uani 1 1 d . . .
H2A H 0.4671 0.5196 0.8677 0.025 Uiso 1 1 calc R . .
H2B H 0.4077 0.5504 0.7881 0.025 Uiso 1 1 calc R . .
H2C H 0.5306 0.5415 0.7804 0.025 Uiso 1 1 calc R . .
C3 C 0.3964(3) 0.3967(3) 0.6451(3) 0.0169(8) Uani 1 1 d . . .
H3A H 0.4705 0.4239 0.6263 0.025 Uiso 1 1 calc R . .
H3B H 0.3470 0.4322 0.6295 0.025 Uiso 1 1 calc R . .
H3C H 0.3650 0.3277 0.6126 0.025 Uiso 1 1 calc R . .
C4 C 0.2920(3) 0.3656(3) 0.7788(3) 0.0176(8) Uani 1 1 d . . .
H4A H 0.2607 0.2961 0.7478 0.026 Uiso 1 1 calc R . .
H4B H 0.2425 0.4004 0.7617 0.026 Uiso 1 1 calc R . .
H4C H 0.2987 0.3738 0.8460 0.026 Uiso 1 1 calc R . .
C5 C 0.6633(3) 0.1994(3) 0.7560(3) 0.0126(7) Uani 1 1 d . . .
C6 C 0.7852(3) 0.2575(3) 0.7949(3) 0.0187(8) Uani 1 1 d . . .
H6A H 0.8119 0.3120 0.7659 0.028 Uiso 1 1 calc R . .
H6B H 0.8318 0.2148 0.7816 0.028 Uiso 1 1 calc R . .
H6C H 0.7898 0.2828 0.8619 0.028 Uiso 1 1 calc R . .
C7 C 0.6548(4) 0.1596(3) 0.6510(3) 0.0184(8) Uani 1 1 d . . .
H7A H 0.5767 0.1224 0.6269 0.028 Uiso 1 1 calc R . .
H7B H 0.7014 0.1171 0.6372 0.028 Uiso 1 1 calc R . .
H7C H 0.6807 0.2141 0.6219 0.028 Uiso 1 1 calc R . .
C8 C 0.6226(3) 0.1155(3) 0.8025(3) 0.0158(8) Uani 1 1 d . . .
H8A H 0.6248 0.1418 0.8691 0.024 Uiso 1 1 calc R . .
H8B H 0.6713 0.0745 0.7917 0.024 Uiso 1 1 calc R . .
H8C H 0.5458 0.0764 0.7763 0.024 Uiso 1 1 calc R . .
C9 C 0.6767(3) 0.4362(3) 0.9568(3) 0.0149(8) Uani 1 1 d . . .
H9A H 0.6433 0.3654 0.9510 0.018 Uiso 1 1 calc R . .
H9B H 0.6226 0.4689 0.9823 0.018 Uiso 1 1 calc R . .
C10 C 0.7847(3) 0.4753(3) 1.0224(3) 0.0166(8) Uani 1 1 d . . .
H10A H 0.7680 0.4660 1.0845 0.020 Uiso 1 1 calc R . .
H10B H 0.8361 0.4385 0.9998 0.020 Uiso 1 1 calc R . .
C11 C 0.8645(4) 0.5916(3) 0.9376(3) 0.0240(10) Uani 1 1 d . . .
H11A H 0.9161 0.5551 0.9145 0.029 Uiso 1 1 calc R . .
H11B H 0.9025 0.6615 0.9420 0.029 Uiso 1 1 calc R . .
C12 C 0.7588(4) 0.5557(3) 0.8705(3) 0.0195(9) Uani 1 1 d . . .
H12A H 0.7100 0.5959 0.8908 0.023 Uiso 1 1 calc R . .
H12B H 0.7785 0.5628 0.8084 0.023 Uiso 1 1 calc R . .
C13 C 0.9386(4) 0.6193(4) 1.0957(3) 0.0256(10) Uani 1 1 d . . .
H13A H 0.9940 0.5871 1.0751 0.038 Uiso 1 1 calc R . .
H13B H 0.9190 0.6088 1.1562 0.038 Uiso 1 1 calc R . .
H13C H 0.9700 0.6893 1.1006 0.038 Uiso 1 1 calc R . .
C14 C 0.3241(4) 0.1159(3) 0.8672(3) 0.0188(8) Uani 1 1 d . . .
H14A H 0.3196 0.0689 0.8073 0.023 Uiso 1 1 calc R . .
H14B H 0.2476 0.1177 0.8774 0.023 Uiso 1 1 calc R . .
C15 C 0.3709(4) 0.0826(3) 0.9446(3) 0.0205(9) Uani 1 1 d . . .
H15A H 0.3219 0.0171 0.9460 0.025 Uiso 1 1 calc R . .
H15B H 0.4462 0.0781 0.9330 0.025 Uiso 1 1 calc R . .
C16 C 0.4501(4) 0.2497(3) 1.0315(3) 0.0187(8) Uani 1 1 d . . .
H16A H 0.5272 0.2486 1.0231 0.022 Uiso 1 1 calc R . .
H16B H 0.4527 0.2966 1.0909 0.022 Uiso 1 1 calc R . .
C17 C 0.4055(3) 0.2827(3) 0.9527(3) 0.0151(8) Uani 1 1 d . . .
H17A H 0.3313 0.2897 0.9642 0.018 Uiso 1 1 calc R . .
H17B H 0.4566 0.3472 0.9504 0.018 Uiso 1 1 calc R . .
C18 C 0.4261(4) 0.1205(4) 1.1089(3) 0.0293(11) Uani 1 1 d . . .
H18A H 0.5014 0.1185 1.0973 0.044 Uiso 1 1 calc R . .
H18B H 0.3784 0.0555 1.1109 0.044 Uiso 1 1 calc R . .
H18C H 0.4301 0.1668 1.1682 0.044 Uiso 1 1 calc R . .
C19 C 0.9482(3) 0.4456(3) 0.6778(3) 0.0198(9) Uani 1 1 d . . .
H19 H 0.9461 0.4716 0.7417 0.024 Uiso 1 1 calc R . .
C20 C 1.0495(4) 0.4371(3) 0.6489(3) 0.0223(9) Uani 1 1 d . . .
H20 H 1.1141 0.4566 0.6924 0.027 Uiso 1 1 calc R . .
C21 C 1.0546(4) 0.4001(3) 0.5570(3) 0.0226(9) Uani 1 1 d . . .
H21 H 1.1225 0.3929 0.5361 0.027 Uiso 1 1 calc R . .
C22 C 0.9577(3) 0.3730(3) 0.4936(3) 0.0184(8) Uani 1 1 d . . .
C23 C 0.8590(3) 0.3836(3) 0.5296(3) 0.0158(8) Uani 1 1 d . . .
C24 C 0.7590(3) 0.3597(3) 0.4674(3) 0.0130(7) Uani 1 1 d . . .
C25 C 0.5743(3) 0.3527(3) 0.4481(3) 0.0167(8) Uani 1 1 d . . .
H25 H 0.5085 0.3596 0.4737 0.020 Uiso 1 1 calc R . .
C26 C 0.5709(3) 0.3260(3) 0.3515(3) 0.0177(8) Uani 1 1 d . . .
H26 H 0.5045 0.3162 0.3131 0.021 Uiso 1 1 calc R . .
C27 C 0.6645(4) 0.3142(3) 0.3132(3) 0.0184(8) Uani 1 1 d . . .
H27 H 0.6635 0.2950 0.2480 0.022 Uiso 1 1 calc R . .
C28 C 0.7623(3) 0.3309(3) 0.3720(3) 0.0163(8) Uani 1 1 d . . .
C29 C 0.8635(4) 0.3202(3) 0.3373(3) 0.0212(9) Uani 1 1 d . . .
H29 H 0.8652 0.2994 0.2725 0.025 Uiso 1 1 calc R . .
C30 C 0.9565(4) 0.3394(3) 0.3958(3) 0.0222(9) Uani 1 1 d . . .
H30 H 1.0222 0.3304 0.3716 0.027 Uiso 1 1 calc R . .
C31 C 0.4065(3) 0.1182(3) 0.4526(3) 0.0153(8) Uani 1 1 d . . .
H31 H 0.4780 0.1170 0.4738 0.018 Uiso 1 1 calc R . .
C32 C 0.3839(3) 0.1142(3) 0.3592(3) 0.0177(8) Uani 1 1 d . . .
H32 H 0.4389 0.1095 0.3182 0.021 Uiso 1 1 calc R . .
C33 C 0.2821(4) 0.1172(3) 0.3271(3) 0.0189(8) Uani 1 1 d . . .
H33 H 0.2660 0.1155 0.2640 0.023 Uiso 1 1 calc R . .
C34 C 0.2012(3) 0.1227(3) 0.3892(3) 0.0169(8) Uani 1 1 d . . .
C35 C 0.2296(3) 0.1240(3) 0.4811(3) 0.0125(7) Uani 1 1 d . . .
C36 C 0.1485(3) 0.1248(3) 0.5459(3) 0.0142(8) Uani 1 1 d . . .
C37 C 0.1009(3) 0.1172(3) 0.6918(3) 0.0200(9) Uani 1 1 d . . .
H37 H 0.1201 0.1128 0.7524 0.024 Uiso 1 1 calc R . .
C38 C -0.0068(4) 0.1204(3) 0.6691(3) 0.0230(9) Uani 1 1 d . . .
H38 H -0.0585 0.1188 0.7137 0.028 Uiso 1 1 calc R . .
C39 C -0.0363(4) 0.1260(3) 0.5818(3) 0.0229(9) Uani 1 1 d . . .
H39 H -0.1088 0.1285 0.5653 0.028 Uiso 1 1 calc R . .
C40 C 0.0418(3) 0.1280(3) 0.5166(3) 0.0197(9) Uani 1 1 d . . .
C41 C 0.0166(4) 0.1289(3) 0.4226(3) 0.0232(9) Uani 1 1 d . . .
H41 H -0.0545 0.1320 0.4028 0.028 Uiso 1 1 calc R . .
C42 C 0.0931(3) 0.1254(3) 0.3612(3) 0.0219(9) Uani 1 1 d . . .
H42 H 0.0741 0.1247 0.2988 0.026 Uiso 1 1 calc R . .
C43 C 0.7978(4) 0.2107(4) 0.0449(3) 0.0292(10) Uani 1 1 d . . .
C44 C 0.8655(4) 0.1536(4) -0.0018(3) 0.0288(10) Uani 1 1 d . . .
H44A H 0.9450 0.1909 0.0151 0.043 Uiso 1 1 calc R . .
H44B H 0.8472 0.1394 -0.0689 0.043 Uiso 1 1 calc R . .
H44C H 0.8495 0.0923 0.0172 0.043 Uiso 1 1 calc R . .
N11 N 0.7458(4) 0.2555(4) 0.0799(3) 0.0475(13) Uani 1 1 d . . .
O1 O 0.0724(3) 0.2452(2) 0.1837(2) 0.0271(7) Uani 1 1 d . . .
H1OA H 0.1195 0.2769 0.2329 0.032 Uiso 1 1 d R . .
H1OB H 0.0163 0.2057 0.2020 0.032 Uiso 1 1 d R . .
O2 O 0.8762(3) 0.1046(2) 0.1990(2) 0.0278(7) Uani 1 1 d . . .
H2OA H 0.8280 0.1012 0.2392 0.033 Uiso 1 1 d R . .
H2OB H 0.8999 0.0616 0.1631 0.033 Uiso 1 1 d R . .
O3 O 0.0236(3) 0.0328(3) 0.8865(2) 0.0314(8) Uani 1 1 d . . .
H3OA H -0.0403 -0.0027 0.8983 0.038 Uiso 1 1 d R . .
H3OB H 0.0595 0.0729 0.9381 0.038 Uiso 1 1 d R . .
O4 O 0.1512(3) 0.1150(2) 0.0629(2) 0.0309(8) Uani 1 1 d . . .
H4OA H 0.2205 0.1342 0.0516 0.037 Uiso 1 1 d R . .
H4OB H 0.1273 0.1636 0.0860 0.037 Uiso 1 1 d 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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cu1 N7 80.10(13) . . ?
N8 Cu1 P1 133.72(10) . . ?
N7 Cu1 P1 118.87(9) . . ?
N8 Cu1 I1 94.02(9) . . ?
N7 Cu1 I1 102.66(9) . . ?
P1 Cu1 I1 118.65(3) . . ?
N9 Cu2 N10 80.25(13) . . ?
N9 Cu2 P2 128.23(10) . . ?
N10 Cu2 P2 114.25(10) . . ?
N9 Cu2 I2 100.05(9) . . ?
N10 Cu2 I2 102.86(9) . . ?
P2 Cu2 I2 121.83(3) . . ?
N3 P1 N2 105.23(16) . . ?
N3 P1 N1 111.15(16) . . ?
N2 P1 N1 81.05(15) . . ?
N3 P1 Cu1 110.00(12) . . ?
N2 P1 Cu1 124.25(12) . . ?
N1 P1 Cu1 121.75(12) . . ?
N3 P1 P2 121.47(12) . . ?
N2 P1 P2 41.38(11) . . ?
N1 P1 P2 40.73(11) . . ?
Cu1 P1 P2 128.49(5) . . ?
N5 P2 N1 105.78(16) . . ?
N5 P2 N2 112.47(16) . . ?
N1 P2 N2 80.94(15) . . ?
N5 P2 Cu2 108.37(12) . . ?
N1 P2 Cu2 123.62(12) . . ?
N2 P2 Cu2 122.78(12) . . ?
N5 P2 P1 122.70(12) . . ?
N1 P2 P1 41.26(11) . . ?
N2 P2 P1 40.75(11) . . ?
Cu2 P2 P1 128.80(5) . . ?
C1 N1 P2 128.1(3) . . ?
C1 N1 P1 126.4(3) . . ?
P2 N1 P1 98.02(16) . . ?
C5 N2 P1 127.3(3) . . ?
C5 N2 P2 126.8(3) . . ?
P1 N2 P2 97.87(16) . . ?
C12 N3 C9 112.2(3) . . ?
C12 N3 P1 120.1(3) . . ?
C9 N3 P1 123.4(3) . . ?
C10 N4 C11 109.3(3) . . ?
C10 N4 C13 111.9(3) . . ?
C11 N4 C13 111.1(3) . . ?
C17 N5 C14 110.4(3) . . ?
C17 N5 P2 128.8(3) . . ?
C14 N5 P2 120.8(3) . . ?
C18 N6 C15 110.3(4) . . ?
C18 N6 C16 109.4(3) . . ?
C15 N6 C16 109.5(3) . . ?
C19 N7 C23 117.8(4) . . ?
C19 N7 Cu1 130.1(3) . . ?
C23 N7 Cu1 112.1(3) . . ?
C25 N8 C24 117.5(3) . . ?
C25 N8 Cu1 129.1(3) . . ?
C24 N8 Cu1 112.6(3) . . ?
C31 N9 C35 117.6(3) . . ?
C31 N9 Cu2 128.7(3) . . ?
C35 N9 Cu2 113.5(3) . . ?
C37 N10 C36 118.0(4) . . ?
C37 N10 Cu2 131.0(3) . . ?
C36 N10 Cu2 111.0(3) . . ?
N1 C1 C4 108.8(3) . . ?
N1 C1 C3 111.7(3) . . ?
C4 C1 C3 109.7(3) . . ?
N1 C1 C2 107.3(3) . . ?
C4 C1 C2 109.3(3) . . ?
C3 C1 C2 110.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 108.3(3) . . ?
N2 C5 C7 111.5(3) . . ?
C8 C5 C7 110.1(3) . . ?
N2 C5 C6 108.0(3) . . ?
C8 C5 C6 108.8(3) . . ?
C7 C5 C6 110.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 110.6(3) . . ?
N3 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N4 C10 C9 110.7(3) . . ?
N4 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N4 C11 C12 110.7(4) . . ?
N4 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C11 110.7(3) . . ?
N3 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 110.4(3) . . ?
N5 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N5 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N6 C15 C14 110.3(3) . . ?
N6 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N6 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N6 C16 C17 110.8(3) . . ?
N6 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N5 C17 C16 111.2(3) . . ?
N5 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N5 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 C20 123.5(4) . . ?
N7 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 117.4(4) . . ?
C23 C22 C30 119.3(4) . . ?
C21 C22 C30 123.2(4) . . ?
N7 C23 C22 122.9(4) . . ?
N7 C23 C24 117.7(4) . . ?
C22 C23 C24 119.4(4) . . ?
N8 C24 C28 123.0(4) . . ?
N8 C24 C23 117.3(4) . . ?
C28 C24 C23 119.6(4) . . ?
N8 C25 C26 123.3(4) . . ?
N8 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C24 C28 C27 117.8(4) . . ?
C24 C28 C29 119.7(4) . . ?
C27 C28 C29 122.4(4) . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C22 121.1(4) . . ?
C29 C30 H30 119.4 . . ?
C22 C30 H30 119.4 . . ?
N9 C31 C32 123.1(4) . . ?
N9 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 119.1(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 117.7(4) . . ?
C35 C34 C42 119.7(4) . . ?
C33 C34 C42 122.6(4) . . ?
N9 C35 C34 122.9(4) . . ?
N9 C35 C36 117.3(4) . . ?
C34 C35 C36 119.9(4) . . ?
N10 C36 C40 122.8(4) . . ?
N10 C36 C35 117.9(4) . . ?
C40 C36 C35 119.3(4) . . ?
N10 C37 C38 123.3(4) . . ?
N10 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 119.4(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C36 117.4(4) . . ?
C39 C40 C41 123.3(4) . . ?
C36 C40 C41 119.3(4) . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C34 120.9(4) . . ?
C41 C42 H42 119.5 . . ?
C34 C42 H42 119.5 . . ?
N11 C43 C44 178.9(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H1OA O1 H1OB 106.2 . . ?
H2OA O2 H2OB 133.7 . . ?
H3OA O3 H3OB 108.4 . . ?
H4OA O4 H4OB 112.3 . . ?
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
I1 Cu1 2.7005(6) . ?
I2 Cu2 2.6451(6) . ?
Cu1 N8 2.084(3) . ?
Cu1 N7 2.110(3) . ?
Cu1 P1 2.1953(11) . ?
Cu2 N9 2.054(3) . ?
Cu2 N10 2.135(3) . ?
Cu2 P2 2.1902(11) . ?
P1 N3 1.674(3) . ?
P1 N2 1.706(3) . ?
P1 N1 1.724(3) . ?
P1 P2 2.5893(13) . ?
P2 N5 1.671(3) . ?
P2 N1 1.706(3) . ?
P2 N2 1.728(3) . ?
N1 C1 1.485(5) . ?
N2 C5 1.483(5) . ?
N3 C12 1.464(5) . ?
N3 C9 1.465(5) . ?
N4 C10 1.455(5) . ?
N4 C11 1.457(5) . ?
N4 C13 1.458(5) . ?
N5 C17 1.461(5) . ?
N5 C14 1.464(5) . ?
N6 C18 1.471(6) . ?
N6 C15 1.472(5) . ?
N6 C16 1.476(5) . ?
N7 C19 1.328(5) . ?
N7 C23 1.356(5) . ?
N8 C25 1.328(5) . ?
N8 C24 1.368(5) . ?
N9 C31 1.331(5) . ?
N9 C35 1.371(5) . ?
N10 C37 1.329(5) . ?
N10 C36 1.357(5) . ?
C1 C4 1.519(5) . ?
C1 C3 1.526(5) . ?
C1 C2 1.533(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.526(5) . ?
C5 C7 1.534(5) . ?
C5 C6 1.535(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.522(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.519(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.520(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.412(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(6) . ?
C22 C30 1.431(6) . ?
C23 C24 1.439(6) . ?
C24 C28 1.399(6) . ?
C25 C26 1.403(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.434(6) . ?
C29 C30 1.353(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.398(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.412(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(5) . ?
C34 C42 1.425(6) . ?
C35 C36 1.436(5) . ?
C36 C40 1.417(6) . ?
C37 C38 1.404(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.369(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.412(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.431(6) . ?
C41 C42 1.361(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 N11 1.129(7) . ?
C43 C44 1.465(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1 H1OA 0.8701 . ?
O1 H1OB 0.8700 . ?
O2 H2OA 0.8699 . ?
O2 H2OB 0.8700 . ?
O3 H3OA 0.8700 . ?
O3 H3OB 0.8699 . ?
O4 H4OA 0.8699 . ?
O4 H4OB 0.8700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1OA I1 0.87 2.72 3.576(3) 170.3 2_666
O1 H1OB O2 0.87 1.94 2.774(5) 161.0 1_455
O2 H2OA I2 0.87 2.80 3.661(3) 172.4 2_656
O2 H2OB O3 0.87 1.96 2.807(5) 164.5 2_656
O3 H3OA O4 0.87 2.04 2.868(5) 158.0 2_556
O3 H3OB O4 0.87 2.02 2.839(5) 156.7 1_556
O4 H4OA N6 0.87 1.97 2.821(5) 167.3 1_554
O4 H4OB O1 0.87 1.97 2.775(5) 154.3 .
