#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329286.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_4329286
loop_
_publ_author_name
'Guddekoppa S. Ananthnag'
'Seema Kuntavalli'
'Joel T. Mague'
'Maravanji S. Balakrishna'
_publ_section_title
;
 Resorcinol Based Acyclic Dimeric and Cyclic Di- and Tetrameric
 Cyclodiphosphazanes: Synthesis, Structural Studies, and Transition Metal
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5919
_journal_page_last               5930
_journal_paper_doi               10.1021/ic300541n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
' C36 H69 Cu4 I4 N9 O2 P4,  0.06(C4 H8 Cl8), C2 H3 N'
_chemical_formula_sum            'C38.25 H72.5 Cl0.5 Cu4 I4 N10 O2 P4'
_chemical_formula_weight         1607.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.582(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.942(5)
_cell_length_b                   11.0604(13)
_cell_length_c                   32.778(4)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.22
_cell_volume                     12278(3)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008a)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω 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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            52953
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  0.7813
_exptl_absorpt_correction_T_min  0.5635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       Needle
_exptl_crystal_F_000             6276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         14523
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0241P)²+44.8960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                12514
_reflns_number_total             14523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300541n_si_002_5.cif
_cod_data_source_block           msb410_0m
_cod_original_formula_sum        'C38.25 H72.50 Cl0.50 Cu4 I4 N10 O2 P4'
_cod_database_code               4329286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.192816(6) 0.98404(2) 1.258987(7) 0.02382(5) Uani 1 1 d . A .
I2 I 0.15018(4) 0.64861(5) 1.28684(3) 0.02565(16) Uani 0.844(4) 1 d PD A 1
I2A I 0.13678(16) 0.6603(3) 1.27980(12) 0.02565(16) Uani 0.156(4) 1 d PD A 2
I3 I 0.202800(6) 0.931740(19) 1.047068(7) 0.01910(5) Uani 1 1 d . . .
I4 I 0.100091(6) 1.125600(19) 0.997941(7) 0.01999(5) Uani 1 1 d . . .
Cu1 Cu 0.173768(12) 0.87184(4) 1.322408(14) 0.02086(9) Uani 1 1 d D . .
Cu2 Cu 0.150912(11) 0.79819(4) 1.226915(13) 0.01972(8) Uani 1 1 d D A .
Cu3 Cu 0.145991(11) 0.97566(4) 1.068167(14) 0.01878(8) Uani 1 1 d . A .
Cu4 Cu 0.150438(11) 1.04921(4) 0.970299(14) 0.01895(8) Uani 1 1 d . . .
P1 P 0.11714(2) 0.73756(8) 1.15297(3) 0.01764(16) Uani 1 1 d . . .
P2 P 0.11760(2) 0.81708(7) 1.08002(3) 0.01551(15) Uani 1 1 d . . .
P3 P 0.12667(2) 0.95208(8) 0.90261(3) 0.01749(16) Uani 1 1 d . . .
P4 P 0.13614(2) 0.99161(8) 0.83181(3) 0.01729(16) Uani 1 1 d . . .
O1 O 0.09189(7) 0.7295(2) 1.03436(7) 0.0212(5) Uani 1 1 d . A .
O2 O 0.10017(7) 0.8301(2) 0.89617(8) 0.0234(5) Uani 1 1 d . A .
N1 N 0.08977(9) 0.6242(3) 1.15282(11) 0.0302(7) Uani 1 1 d . A .
H1N H 0.1000 0.6089 1.1847 0.036 Uiso 1 1 d R . .
N2 N 0.09005(7) 0.8315(2) 1.10687(9) 0.0168(5) Uani 1 1 d . A .
N3 N 0.14054(8) 0.7096(2) 1.12147(9) 0.0209(6) Uani 1 1 d . A .
N4 N 0.15560(7) 0.9032(2) 0.88124(9) 0.0175(5) Uani 1 1 d . . .
N5 N 0.10306(8) 1.0261(3) 0.85028(10) 0.0231(6) Uani 1 1 d . . .
N6 N 0.11437(9) 0.9109(3) 0.78328(9) 0.0259(6) Uani 1 1 d . B .
H6N H 0.1289 0.9271 0.7678 0.031 Uiso 1 1 d R . .
N7 N 0.22924(9) 0.8309(3) 1.37058(10) 0.0260(6) Uani 1 1 d . A .
N8 N 0.17918(8) 1.0768(3) 1.12676(10) 0.0248(6) Uani 1 1 d . . .
N9 N 0.18185(9) 1.1921(3) 0.96540(10) 0.0248(6) Uani 1 1 d . . .
C1 C 0.05959(13) 0.5389(4) 1.11866(15) 0.0394(10) Uani 1 1 d . . .
C2 C 0.03296(13) 0.5064(4) 1.14052(17) 0.0464(11) Uani 1 1 d . A .
H2A H 0.0492 0.4695 1.1714 0.070 Uiso 1 1 calc R . .
H2B H 0.0124 0.4493 1.1200 0.070 Uiso 1 1 calc R . .
H2C H 0.0206 0.5801 1.1439 0.070 Uiso 1 1 calc R . .
C3 C 0.07972(15) 0.4282(5) 1.1149(2) 0.0650(16) Uani 1 1 d . A .
H3A H 0.0941 0.4477 1.0982 0.097 Uiso 1 1 calc R . .
H3B H 0.0600 0.3657 1.0975 0.097 Uiso 1 1 calc R . .
H3C H 0.0983 0.3984 1.1464 0.097 Uiso 1 1 calc R . .
C4 C 0.03361(13) 0.5957(4) 1.07110(14) 0.0437(11) Uani 1 1 d . A .
H4A H 0.0193 0.6643 1.0745 0.066 Uiso 1 1 calc R . .
H4B H 0.0147 0.5356 1.0500 0.066 Uiso 1 1 calc R . .
H4C H 0.0500 0.6239 1.0580 0.066 Uiso 1 1 calc R . .
C5 C 0.06451(9) 0.9344(3) 1.10476(11) 0.0190(6) Uani 1 1 d . . .
C6 C 0.04500(10) 0.9033(3) 1.13400(13) 0.0277(8) Uani 1 1 d . A .
H6A H 0.0304 0.8271 1.1228 0.042 Uiso 1 1 calc R . .
H6B H 0.0267 0.9680 1.1310 0.042 Uiso 1 1 calc R . .
H6C H 0.0653 0.8946 1.1670 0.042 Uiso 1 1 calc R . .
C7 C 0.08915(10) 1.0497(3) 1.12387(12) 0.0222(7) Uani 1 1 d . A .
H7A H 0.1110 1.0347 1.1556 0.033 Uiso 1 1 calc R . .
H7B H 0.0725 1.1148 1.1247 0.033 Uiso 1 1 calc R . .
H7C H 0.0998 1.0733 1.1035 0.033 Uiso 1 1 calc R . .
C8 C 0.03302(10) 0.9525(3) 1.05339(12) 0.0242(7) Uani 1 1 d . A .
H8A H 0.0459 0.9678 1.0346 0.036 Uiso 1 1 calc R . .
H8B H 0.0163 1.0217 1.0508 0.036 Uiso 1 1 calc R . .
H8C H 0.0167 0.8796 1.0418 0.036 Uiso 1 1 calc R . .
C9 C 0.18060(10) 0.6559(3) 1.13872(12) 0.0248(7) Uani 1 1 d . . .
C10 C 0.21255(10) 0.7505(3) 1.16512(12) 0.0270(8) Uani 1 1 d . A .
H10A H 0.2100 0.8159 1.1436 0.040 Uiso 1 1 calc R . .
H10B H 0.2386 0.7129 1.1777 0.040 Uiso 1 1 calc R . .
H10C H 0.2096 0.7834 1.1910 0.040 Uiso 1 1 calc R . .
C11 C 0.18298(11) 0.6095(4) 1.09632(13) 0.0310(8) Uani 1 1 d . A .
H11A H 0.1616 0.5514 1.0790 0.047 Uiso 1 1 calc R . .
H11B H 0.2085 0.5697 1.1070 0.047 Uiso 1 1 calc R . .
H11C H 0.1803 0.6775 1.0758 0.047 Uiso 1 1 calc R . .
C12 C 0.18529(12) 0.5502(4) 1.17150(14) 0.0353(9) Uani 1 1 d . A .
H12A H 0.1822 0.5800 1.1977 0.053 Uiso 1 1 calc R . .
H12B H 0.2115 0.5142 1.1837 0.053 Uiso 1 1 calc R . .
H12C H 0.1651 0.4891 1.1541 0.053 Uiso 1 1 calc R . .
C13 C 0.07469(9) 0.7636(3) 0.98740(10) 0.0166(6) Uani 1 1 d . . .
C14 C 0.03384(9) 0.7630(3) 0.96149(11) 0.0200(6) Uani 1 1 d . A .
H14 H 0.0185 0.7477 0.9762 0.024 Uiso 1 1 calc R . .
C15 C 0.01578(9) 0.7852(3) 0.91368(11) 0.0207(7) Uani 1 1 d . . .
H15 H -0.0122 0.7838 0.8954 0.025 Uiso 1 1 calc R A .
C16 C 0.03802(10) 0.8092(3) 0.89213(11) 0.0215(7) Uani 1 1 d . A .
H16 H 0.0255 0.8243 0.8594 0.026 Uiso 1 1 calc R . .
C17 C 0.07867(9) 0.8109(3) 0.91915(11) 0.0185(6) Uani 1 1 d . . .
C18 C 0.09783(9) 0.7868(3) 0.96711(11) 0.0170(6) Uani 1 1 d . A .
H18 H 0.1258 0.7864 0.9853 0.020 Uiso 1 1 calc R . .
C19 C 0.19457(9) 0.8395(3) 0.90627(11) 0.0192(6) Uani 1 1 d . . .
C20 C 0.19025(10) 0.7302(3) 0.93217(12) 0.0244(7) Uani 1 1 d . . .
H20A H 0.1838 0.7581 0.9559 0.037 Uiso 1 1 calc R . .
H20B H 0.2151 0.6850 0.9474 0.037 Uiso 1 1 calc R . .
H20C H 0.1691 0.6776 0.9097 0.037 Uiso 1 1 calc R . .
C21 C 0.22641(9) 0.9250(3) 0.94104(12) 0.0236(7) Uani 1 1 d . . .
H21A H 0.2279 0.9965 0.9243 0.035 Uiso 1 1 calc R . .
H21B H 0.2520 0.8835 0.9561 0.035 Uiso 1 1 calc R . .
H21C H 0.2198 0.9499 0.9650 0.035 Uiso 1 1 calc R . .
C22 C 0.20572(11) 0.7975(4) 0.87000(12) 0.0296(8) Uani 1 1 d . . .
H22A H 0.1853 0.7426 0.8477 0.044 Uiso 1 1 calc R . .
H22B H 0.2311 0.7551 0.8859 0.044 Uiso 1 1 calc R . .
H22C H 0.2079 0.8677 0.8532 0.044 Uiso 1 1 calc R . .
C23 C 0.07499(10) 1.1307(4) 0.83650(12) 0.0289(8) Uani 1 1 d . . .
C24 C 0.09585(12) 1.2434(4) 0.86416(13) 0.0343(9) Uani 1 1 d . . .
H24A H 0.1050 1.2298 0.8975 0.051 Uiso 1 1 calc R . .
H24B H 0.0775 1.3118 0.8529 0.051 Uiso 1 1 calc R . .
H24C H 0.1185 1.2611 0.8599 0.051 Uiso 1 1 calc R . .
C25 C 0.04162(11) 1.0950(4) 0.84592(14) 0.0373(10) Uani 1 1 d . . .
H25A H 0.0281 1.0232 0.8274 0.056 Uiso 1 1 calc R . .
H25B H 0.0227 1.1618 0.8370 0.056 Uiso 1 1 calc R . .
H25C H 0.0526 1.0771 0.8794 0.056 Uiso 1 1 calc R . .
C26 C 0.05827(12) 1.1536(4) 0.78381(13) 0.0407(10) Uani 1 1 d . . .
H26A H 0.0799 1.1736 0.7778 0.061 Uiso 1 1 calc R . .
H26B H 0.0395 1.2210 0.7738 0.061 Uiso 1 1 calc R . .
H26C H 0.0447 1.0807 0.7662 0.061 Uiso 1 1 calc R . .
C27 C 0.08809(13) 0.8049(4) 0.76615(12) 0.0494(13) Uani 1 1 d D . .
C28 C 0.1064(2) 0.6912(5) 0.7934(3) 0.066(3) Uani 0.646(5) 1 d PD B 1
H28A H 0.0968 0.6771 0.8157 0.099 Uiso 0.646(5) 1 calc PR B 1
H28B H 0.1352 0.6997 0.8107 0.099 Uiso 0.646(5) 1 calc PR B 1
H28C H 0.0990 0.6226 0.7718 0.099 Uiso 0.646(5) 1 calc PR B 1
C29 C 0.05181(18) 0.8280(7) 0.7737(3) 0.066(2) Uani 0.646(5) 1 d PD B 1
H29A H 0.0388 0.9036 0.7582 0.099 Uiso 0.646(5) 1 calc PR B 1
H29B H 0.0610 0.8340 0.8074 0.099 Uiso 0.646(5) 1 calc PR B 1
H29C H 0.0331 0.7609 0.7603 0.099 Uiso 0.646(5) 1 calc PR B 1
C30 C 0.0687(3) 0.8025(7) 0.71354(15) 0.060(2) Uani 0.646(5) 1 d PD B 1
H30A H 0.0885 0.8197 0.7040 0.091 Uiso 0.646(5) 1 calc PR B 1
H30B H 0.0479 0.8638 0.7003 0.091 Uiso 0.646(5) 1 calc PR B 1
H30C H 0.0572 0.7224 0.7020 0.091 Uiso 0.646(5) 1 calc PR B 1
C28A C 0.0490(3) 0.8250(12) 0.7218(4) 0.066(3) Uani 0.354(5) 1 d PD B 2
H28D H 0.0311 0.8695 0.7294 0.099 Uiso 0.354(5) 1 calc PR B 2
H28E H 0.0372 0.7467 0.7080 0.099 Uiso 0.354(5) 1 calc PR B 2
H28F H 0.0534 0.8717 0.6994 0.099 Uiso 0.354(5) 1 calc PR B 2
C29A C 0.1118(3) 0.7319(11) 0.7472(5) 0.066(2) Uani 0.354(5) 1 d PD B 2
H29D H 0.1123 0.7774 0.7218 0.099 Uiso 0.354(5) 1 calc PR B 2
H29E H 0.0991 0.6535 0.7353 0.099 Uiso 0.354(5) 1 calc PR B 2
H29F H 0.1389 0.7193 0.7727 0.099 Uiso 0.354(5) 1 calc PR B 2
C30A C 0.0877(4) 0.7171(11) 0.8016(4) 0.060(2) Uani 0.354(5) 1 d PD B 2
H30D H 0.0733 0.7531 0.8160 0.091 Uiso 0.354(5) 1 calc PR B 2
H30E H 0.1149 0.6998 0.8259 0.091 Uiso 0.354(5) 1 calc PR B 2
H30F H 0.0747 0.6419 0.7856 0.091 Uiso 0.354(5) 1 calc PR B 2
C31 C 0.26168(10) 0.8172(3) 1.39704(11) 0.0214(7) Uani 1 1 d . . .
C32 C 0.30319(10) 0.7994(3) 1.43127(12) 0.0269(8) Uani 1 1 d . A .
H32A H 0.3107 0.8541 1.4579 0.040 Uiso 1 1 calc R . .
H32B H 0.3194 0.8166 1.4166 0.040 Uiso 1 1 calc R . .
H32C H 0.3074 0.7155 1.4423 0.040 Uiso 1 1 calc R . .
C33 C 0.20293(12) 1.1241(4) 1.15887(13) 0.0328(9) Uani 1 1 d . A .
C34 C 0.23477(16) 1.1842(5) 1.19991(15) 0.0655(17) Uani 1 1 d . . .
H34A H 0.2414 1.1367 1.2281 0.098 Uiso 1 1 calc R A .
H34B H 0.2261 1.2651 1.2031 0.098 Uiso 1 1 calc R . .
H34C H 0.2581 1.1909 1.1960 0.098 Uiso 1 1 calc R . .
C35 C 0.19392(10) 1.2722(3) 0.95445(12) 0.0236(7) Uani 1 1 d . . .
C36 C 0.20875(12) 1.3764(3) 0.94021(15) 0.0335(9) Uani 1 1 d . . .
H36A H 0.1986 1.3734 0.9063 0.050 Uiso 1 1 calc R . .
H36B H 0.2377 1.3743 0.9566 0.050 Uiso 1 1 calc R . .
H36C H 0.1999 1.4512 0.9482 0.050 Uiso 1 1 calc R . .
N10 N 0.14887(12) 0.4993(3) 0.97461(14) 0.0463(9) Uani 1 1 d . . .
C37 C 0.11745(15) 0.4854(4) 0.96328(17) 0.0445(11) Uani 1 1 d . . .
C38 C 0.07594(16) 0.4664(5) 0.9481(3) 0.083(2) Uani 1 1 d . . .
H38A H 0.0690 0.3819 0.9386 0.125 Uiso 1 1 calc R . .
H38B H 0.0598 0.5196 0.9215 0.125 Uiso 1 1 calc R . .
H38C H 0.0710 0.4848 0.9740 0.125 Uiso 1 1 calc R . .
C39 C -0.0076(7) 0.462(2) 0.7725(9) 0.028(5) Uani 0.25 1 d PU . .
H39A H -0.0350 0.4747 0.7660 0.033 Uiso 0.25 1 calc PR . .
H39B H -0.0006 0.3766 0.7826 0.033 Uiso 0.25 1 calc PR . .
Cl1 Cl 0.0222(2) 0.5509(5) 0.8165(2) 0.0797(19) Uani 0.25 1 d P . .
Cl2 Cl -0.0065(2) 0.4817(8) 0.7222(3) 0.065(2) Uani 0.25 1 d P . .
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cu2 I1 Cu1 66.088(15) . .
Cu2 I2 Cu1 67.146(18) . .
Cu2 I2A Cu1 66.59(7) . .
Cu4 I3 Cu3 79.064(15) . .
Cu4 I4 Cu3 78.789(15) . .
N7 Cu1 P4 124.89(9) . 6_576
N7 Cu1 I2 98.00(10) . .
P4 Cu1 I2 125.06(4) 6_576 .
N7 Cu1 I2A 107.48(15) . .
P4 Cu1 I2A 115.64(12) 6_576 .
I2 Cu1 I2A 9.93(9) . .
N7 Cu1 I1 96.15(9) . .
P4 Cu1 I1 103.54(3) 6_576 .
I2 Cu1 I1 104.033(19) . .
I2A Cu1 I1 105.28(6) . .
N7 Cu1 Cu2 115.01(8) . .
P4 Cu1 Cu2 117.68(3) 6_576 .
I2 Cu1 Cu2 54.595(15) . .
I2A Cu1 Cu2 53.80(6) . .
I1 Cu1 Cu2 51.896(14) . .
P1 Cu2 I1 128.19(3) . .
P1 Cu2 I2A 110.49(8) . .
I1 Cu2 I2A 121.06(7) . .
P1 Cu2 I2 114.54(3) . .
I1 Cu2 I2 117.11(2) . .
I2A Cu2 I2 10.54(10) . .
P1 Cu2 Cu1 163.92(3) . .
I1 Cu2 Cu1 62.016(13) . .
I2A Cu2 Cu1 59.61(7) . .
I2 Cu2 Cu1 58.259(16) . .
N8 Cu3 P2 114.19(9) . .
N8 Cu3 I3 97.06(8) . .
P2 Cu3 I3 116.89(3) . .
N8 Cu3 I4 108.25(9) . .
P2 Cu3 I4 117.59(3) . .
I3 Cu3 I4 100.183(16) . .
N9 Cu4 P3 105.40(9) . .
N9 Cu4 I3 103.96(8) . .
P3 Cu4 I3 117.10(3) . .
N9 Cu4 I4 110.41(8) . .
P3 Cu4 I4 118.66(3) . .
I3 Cu4 I4 100.453(17) . .
N1 P1 N2 110.23(15) . .
N1 P1 N3 113.49(16) . .
N2 P1 N3 81.70(13) . .
N1 P1 Cu2 105.55(12) . .
N2 P1 Cu2 123.99(10) . .
N3 P1 Cu2 120.67(10) . .
O1 P2 N3 99.23(13) . .
O1 P2 N2 105.71(13) . .
N3 P2 N2 82.41(13) . .
O1 P2 Cu3 116.16(9) . .
N3 P2 Cu3 126.01(11) . .
N2 P2 Cu3 121.05(10) . .
O2 P3 N4 100.93(13) . .
O2 P3 N5 105.78(14) . .
N4 P3 N5 82.80(13) . .
O2 P3 Cu4 116.81(9) . .
N4 P3 Cu4 122.57(10) . .
N5 P3 Cu4 121.77(11) . .
N6 P4 N5 110.08(15) . .
N6 P4 N4 112.34(15) . .
N5 P4 N4 81.50(13) . .
N6 P4 Cu1 107.07(11) . 6_575
N5 P4 Cu1 123.88(11) . 6_575
N4 P4 Cu1 120.17(10) . 6_575
C13 O1 P2 126.2(2) . .
C17 O2 P3 124.2(2) . .
C1 N1 P1 138.9(3) . .
C1 N1 H1N 118.0 . .
P1 N1 H1N 102.5 . .
C5 N2 P2 128.7(2) . .
C5 N2 P1 127.9(2) . .
P2 N2 P1 97.44(14) . .
C9 N3 P2 128.5(2) . .
C9 N3 P1 127.7(2) . .
P2 N3 P1 97.51(14) . .
C19 N4 P3 128.9(2) . .
C19 N4 P4 129.9(2) . .
P3 N4 P4 97.81(14) . .
C23 N5 P3 128.7(2) . .
C23 N5 P4 128.9(2) . .
P3 N5 P4 97.02(14) . .
C27 N6 P4 136.8(2) . .
C27 N6 H6N 115.7 . .
P4 N6 H6N 104.9 . .
C31 N7 Cu1 173.9(3) . .
C33 N8 Cu3 168.0(3) . .
C35 N9 Cu4 167.6(3) . .
C3 C1 N1 109.3(4) . .
C3 C1 C4 111.5(4) . .
N1 C1 C4 112.9(3) . .
C3 C1 C2 110.1(4) . .
N1 C1 C2 104.8(4) . .
C4 C1 C2 108.0(4) . .
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 C6 109.0(3) . .
N2 C5 C8 107.8(3) . .
C6 C5 C8 110.1(3) . .
N2 C5 C7 110.3(2) . .
C6 C5 C7 109.7(3) . .
C8 C5 C7 110.0(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 110.4(3) . .
N3 C9 C11 108.1(3) . .
C10 C9 C11 110.4(3) . .
N3 C9 C12 108.0(3) . .
C10 C9 C12 110.0(3) . .
C11 C9 C12 109.9(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 122.0(3) . .
C18 C13 O1 120.6(3) . .
C14 C13 O1 117.1(3) . .
C13 C14 C15 118.7(3) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C14 C15 C16 120.9(3) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 118.8(3) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C16 C17 O2 117.4(3) . .
C16 C17 C18 121.8(3) . .
O2 C17 C18 120.7(3) . .
C13 C18 C17 117.7(3) . .
C13 C18 H18 121.1 . .
C17 C18 H18 121.1 . .
N4 C19 C22 108.5(3) . .
N4 C19 C21 110.3(3) . .
C22 C19 C21 109.4(3) . .
N4 C19 C20 108.4(3) . .
C22 C19 C20 110.0(3) . .
C21 C19 C20 110.2(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N5 C23 C24 110.9(3) . .
N5 C23 C25 107.8(3) . .
C24 C23 C25 110.4(3) . .
N5 C23 C26 107.9(3) . .
C24 C23 C26 109.9(3) . .
C25 C23 C26 109.8(3) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N6 C27 C30 108.2(4) . .
N6 C27 C28 113.8(4) . .
C30 C27 C28 119.3(5) . .
N6 C27 C28A 115.4(6) . .
N6 C27 C30A 119.0(6) . .
C28A C27 C30A 116.3(7) . .
N6 C27 C29A 97.2(6) . .
C28A C27 C29A 101.9(7) . .
C30A C27 C29A 101.7(7) . .
N6 C27 C29 108.6(4) . .
C30 C27 C29 101.7(5) . .
C28 C27 C29 103.9(5) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C28A H28D 109.5 . .
C27 C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27 C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27 C29A H29D 109.5 . .
C27 C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C27 C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C27 C30A H30D 109.5 . .
C27 C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C27 C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
N7 C31 C32 179.5(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N8 C33 C34 177.9(5) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N9 C35 C36 178.9(4) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N10 C37 C38 179.6(6) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Cl1 C39 Cl2 115.4(14) . .
Cl1 C39 H39A 108.4 . .
Cl2 C39 H39A 108.4 . .
Cl1 C39 H39B 108.4 . .
Cl2 C39 H39B 108.4 . .
H39A C39 H39B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.5099(5) .
I1 Cu1 2.8167(5) .
I2 Cu2 2.5791(6) .
I2 Cu1 2.6910(6) .
I2A Cu2 2.564(3) .
I2A Cu1 2.741(3) .
I3 Cu4 2.6668(5) .
I3 Cu3 2.6681(5) .
I4 Cu4 2.6707(5) .
I4 Cu3 2.6798(5) .
Cu1 N7 1.999(3) .
Cu1 P4 2.2292(9) 6_576
Cu1 Cu2 2.9159(7) .
Cu2 P1 2.2150(9) .
Cu3 N8 2.040(3) .
Cu3 P2 2.2076(9) .
Cu4 N9 2.052(3) .
Cu4 P3 2.2149(9) .
P1 N1 1.644(3) .
P1 N2 1.704(3) .
P1 N3 1.709(3) .
P2 O1 1.643(2) .
P2 N3 1.691(3) .
P2 N2 1.698(3) .
P3 O2 1.648(2) .
P3 N4 1.682(3) .
P3 N5 1.703(3) .
P4 N6 1.647(3) .
P4 N5 1.715(3) .
P4 N4 1.715(3) .
P4 Cu1 2.2291(9) 6_575
O1 C13 1.394(4) .
O2 C17 1.391(4) .
N1 C1 1.492(5) .
N1 H1N 0.9311 .
N2 C5 1.490(4) .
N3 C9 1.495(4) .
N4 C19 1.498(4) .
N5 C23 1.500(4) .
N6 C27 1.473(5) .
N6 H6N 0.9430 .
N7 C31 1.136(4) .
N8 C33 1.129(5) .
N9 C35 1.141(4) .
C1 C3 1.492(7) .
C1 C4 1.514(6) .
C1 C2 1.566(6) .
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 C6 1.527(4) .
C5 C8 1.530(4) .
C5 C7 1.531(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 1.526(5) .
C9 C11 1.527(5) .
C9 C12 1.537(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C18 1.382(4) .
C13 C14 1.385(4) .
C14 C15 1.387(4) .
C14 H14 0.9500 .
C15 C16 1.387(5) .
C15 H15 0.9500 .
C16 C17 1.381(4) .
C16 H16 0.9500 .
C17 C18 1.393(4) .
C18 H18 0.9500 .
C19 C22 1.526(4) .
C19 C21 1.528(5) .
C19 C20 1.533(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.519(6) .
C23 C25 1.528(5) .
C23 C26 1.536(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C30 1.503(4) .
C27 C28 1.503(4) .
C27 C28A 1.515(4) .
C27 C30A 1.518(4) .
C27 C29A 1.567(4) .
C27 C29 1.572(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31 C32 1.456(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.463(5) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.465(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
N10 C37 1.100(6) .
C37 C38 1.453(7) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 Cl1 1.66(2) .
C39 Cl2 1.682(19) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
Cl1 Cl2 1.343(11) 2_556
Cl2 C39 0.54(2) 2_556
Cl2 Cl1 1.343(11) 2_556
Cl2 Cl2 1.631(19) 2_556
