#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305943.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_4305943
loop_
_publ_author_name
'Eric W. Ainscough'
'Andrew M. Brodie'
'Ross J. Davidson'
'Boujemaa Moubaraki'
'Keith S. Murray'
'Carl A. Otter'
'Mark R. Waterland'
_publ_contact_author_address
;
 Chemistry-Institute of Fundamental Sciences, Massey University, 
 Private Bag 11222, Palmerston North, New Zealand
;
_publ_contact_author_email       A.M.Brodie@massey.ac.nz
_publ_contact_author_name
;
 Eric w. Ainscough, Andrew M. Brodie, Ross J. Davidson, 
 Boujemaa Moubaraki, Keith S. Murray, Carl A. Otter and Mark R. Waterland
;
_publ_section_title
;
Metal-Metal Communication in Copper(II) Complexes of
Cyclotetraphosphazene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9182
_journal_page_last               9192
_journal_paper_doi               10.1021/ic8008706
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C60 H66 Cl2 Cu2 F12 N18 O8 P6'
_chemical_formula_weight         1779.11
_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                103.172(2)
_cell_angle_beta                 108.032(2)
_cell_angle_gamma                110.8230(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3206(2)
_cell_length_b                   14.3026(3)
_cell_length_c                   14.6652(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1951.91(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      87(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  '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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26561
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.866548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Acta Cryst. 1995, A51, 33'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             906
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .11
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+4.0265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                6095
_reflns_number_total             7383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008706_si_002_1.cif
_cod_data_source_block           c541a
_cod_original_cell_volume        1951.91(9)
_cod_database_code               4305943
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 0.86161(4) 0.95673(3) 0.68332(3) 0.01572(11) Uani 1 1 d . C .
Cl1 Cl 0.78720(7) 0.93593(6) 0.51571(5) 0.01923(16) Uani 1 1 d . C .
N11 N 0.6717(3) 0.7750(2) 0.65287(19) 0.0215(5) Uani 1 1 d . C .
N31 N 0.7353(2) 1.0230(2) 0.70641(18) 0.0166(5) Uani 1 1 d . C .
N41 N 1.0702(3) 1.1395(2) 0.74913(19) 0.0194(5) Uani 1 1 d . C .
C11 C 0.6450(3) 0.7380(2) 0.7227(2) 0.0188(6) Uani 1 1 d . . .
C12 C 0.5278(3) 0.6478(3) 0.7039(2) 0.0219(6) Uani 1 1 d . C .
H12 H 0.5153 0.6285 0.7579 0.026 Uiso 1 1 calc R . .
C13 C 0.4289(3) 0.5868(3) 0.6020(3) 0.0249(7) Uani 1 1 d . . .
C14 C 0.4556(3) 0.6225(3) 0.5258(3) 0.0270(7) Uani 1 1 d . C .
H14 H 0.3928 0.5837 0.4563 0.032 Uiso 1 1 calc R . .
C15 C 0.5747(3) 0.7151(3) 0.5541(2) 0.0252(7) Uani 1 1 d . . .
H15 H 0.5896 0.7379 0.5023 0.030 Uiso 1 1 calc R C .
C16 C 0.3000(4) 0.4856(3) 0.5741(3) 0.0371(8) Uani 1 1 d . C .
H16A H 0.3178 0.4244 0.5583 0.056 Uiso 1 1 calc R . .
H16B H 0.2243 0.4769 0.5148 0.056 Uiso 1 1 calc R . .
H16C H 0.2755 0.4907 0.6315 0.056 Uiso 1 1 calc R . .
C31 C 0.7704(3) 1.1003(2) 0.7945(2) 0.0167(6) Uani 1 1 d . . .
C32 C 0.6828(3) 1.1380(3) 0.8170(2) 0.0248(7) Uani 1 1 d . C .
H32 H 0.7141 1.1918 0.8808 0.030 Uiso 1 1 calc R . .
C33 C 0.5457(3) 1.0939(3) 0.7420(3) 0.0287(7) Uani 1 1 d . . .
C34 C 0.5078(3) 1.0142(3) 0.6491(2) 0.0241(7) Uani 1 1 d . C .
H34 H 0.4179 0.9836 0.5966 0.029 Uiso 1 1 calc R . .
C35 C 0.6015(3) 0.9801(2) 0.6339(2) 0.0194(6) Uani 1 1 d . . .
H35 H 0.5723 0.9253 0.5714 0.023 Uiso 1 1 calc R C .
C36 C 0.4453(4) 1.1320(4) 0.7618(3) 0.0524(12) Uani 1 1 d . C .
H36A H 0.4103 1.1571 0.7091 0.079 Uiso 1 1 calc R . .
H36B H 0.4926 1.1901 0.8285 0.079 Uiso 1 1 calc R . .
H36C H 0.3688 1.0734 0.7606 0.079 Uiso 1 1 calc R . .
C41 C 1.1697(3) 1.1997(2) 0.8447(2) 0.0182(6) Uani 1 1 d . . .
C42 C 1.2938(3) 1.2884(2) 0.8735(2) 0.0210(6) Uani 1 1 d . C .
H42 H 1.3590 1.3257 0.9425 0.025 Uiso 1 1 calc R . .
C43 C 1.3188(3) 1.3206(3) 0.7954(3) 0.0241(7) Uani 1 1 d . . .
C44 C 1.2161(4) 1.2604(3) 0.6952(3) 0.0260(7) Uani 1 1 d . C .
H44 H 1.2283 1.2796 0.6411 0.031 Uiso 1 1 calc R . .
C45 C 1.0958(4) 1.1720(3) 0.6750(2) 0.0247(7) Uani 1 1 d . . .
H45 H 1.0288 1.1329 0.6066 0.030 Uiso 1 1 calc R C .
C46 C 1.4517(4) 1.4175(3) 0.8216(3) 0.0356(8) Uani 1 1 d . C .
H46A H 1.4765 1.4079 0.7644 0.053 Uiso 1 1 calc R . .
H46B H 1.5253 1.4255 0.8820 0.053 Uiso 1 1 calc R . .
H46C H 1.4384 1.4810 0.8351 0.053 Uiso 1 1 calc R . .
C80 C 0.7921(5) 0.2654(3) 0.6471(4) 0.0456(10) Uani 1 1 d . . .
C81 C 0.9150(6) 0.3429(4) 0.7417(4) 0.0786(18) Uani 1 1 d . . .
H81A H 0.9820 0.3155 0.7562 0.118 Uiso 1 1 calc R . .
H81B H 0.8889 0.3544 0.7981 0.118 Uiso 1 1 calc R . .
H81C H 0.9557 0.4101 0.7336 0.118 Uiso 1 1 calc R . .
C82 C 0.8003(4) 0.5512(3) 0.8224(3) 0.0445(10) Uani 1 1 d . . .
C83 C 0.8601(5) 0.5915(4) 0.9331(3) 0.0536(11) Uani 1 1 d . . .
H83A H 0.8015 0.6148 0.9570 0.080 Uiso 1 1 calc R . .
H83B H 0.9514 0.6516 0.9607 0.080 Uiso 1 1 calc R . .
H83C H 0.8677 0.5353 0.9561 0.080 Uiso 1 1 calc R . .
C84A C 0.3565(9) 0.0447(8) 0.0146(6) 0.074(2) Uani 0.751(6) 1 d PDU A 3
C85A C 0.4701(7) 0.1017(6) 0.1132(5) 0.0645(17) Uani 0.751(6) 1 d PDU A 3
C84B C 0.436(2) 0.0086(18) 0.0115(16) 0.074(2) Uani 0.249(6) 1 d PDU . 4
C85B C 0.549(2) 0.0142(17) 0.0954(15) 0.0645(17) Uani 0.249(6) 1 d PDU . 4
F1 F 0.2386(3) 0.49854(19) 0.8929(2) 0.0577(7) Uani 1 1 d . B .
F6 F 0.2842(3) 0.7381(2) 0.9279(2) 0.0695(8) Uani 1 1 d . B .
F2A F 0.4153(4) 0.6520(3) 0.9112(4) 0.0748(12) Uani 0.736(3) 1 d P B 1
F3A F 0.1979(5) 0.5815(3) 0.7887(3) 0.0711(11) Uani 0.736(3) 1 d P B 1
F4A F 0.1144(4) 0.5818(3) 0.9094(4) 0.0708(12) Uani 0.736(3) 1 d P B 1
F5A F 0.3308(5) 0.6526(3) 1.0316(3) 0.0740(13) Uani 0.736(3) 1 d P B 1
F2B F 0.3016(13) 0.6200(10) 0.8178(11) 0.0748(12) Uani 0.264(3) 1 d P B 2
F3B F 0.1038(13) 0.5914(9) 0.8355(8) 0.0711(11) Uani 0.264(3) 1 d P B 2
F4B F 0.2175(13) 0.6239(9) 1.0046(11) 0.0708(12) Uani 0.264(3) 1 d P B 2
F5B F 0.4084(15) 0.6543(9) 0.9815(9) 0.0740(13) Uani 0.264(3) 1 d P B 2
N1 N 0.9294(2) 0.97737(19) 0.83638(18) 0.0153(5) Uani 1 1 d . C .
N2 N 0.9888(3) 0.88613(19) 0.97243(18) 0.0169(5) Uani 1 1 d . . .
N80 N 0.6975(4) 0.2047(3) 0.5733(3) 0.0569(10) Uani 1 1 d . . .
N81 N 0.7515(5) 0.5209(4) 0.7354(3) 0.0869(16) Uani 1 1 d . . .
N82A N 0.2757(8) 0.0049(6) -0.0750(5) 0.085(2) Uani 0.751(6) 1 d PDU A 3
N82B N 0.356(3) 0.045(2) -0.019(2) 0.085(2) Uani 0.249(6) 1 d PDU A 4
O1 O 0.7446(2) 0.79571(17) 0.82617(15) 0.0199(4) Uani 1 1 d . C .
O3 O 0.9091(2) 1.15236(16) 0.86743(15) 0.0168(4) Uani 1 1 d . C .
O4 O 1.1466(2) 1.17118(16) 0.92518(15) 0.0176(4) Uani 1 1 d . C .
P1 P 0.90525(8) 0.87026(6) 0.85991(5) 0.01500(16) Uani 1 1 d . . .
P2 P 0.99860(8) 1.09833(6) 0.91686(5) 0.01404(16) Uani 1 1 d D . .
P3 P 0.26202(10) 0.61778(8) 0.90925(8) 0.0353(2) Uani 1 1 d . . .
C26B C 1.275(3) 0.752(3) 0.666(2) 0.050(3) Uani 0.30(3) 1 d PD C 5
N21B N 0.9870(2) 0.88436(19) 0.67443(18) 0.0157(5) Uani 0.30(3) 1 d PD C 5
C21B C 1.014(3) 0.8271(19) 0.7300(18) 0.0159(10) Uani 0.30(3) 1 d PD C 5
C22B C 1.105(2) 0.7827(17) 0.7301(17) 0.0204(17) Uani 0.30(3) 1 d PD C 5
C23B C 1.176(2) 0.802(2) 0.6691(18) 0.0257(19) Uani 0.30(3) 1 d PD C 5
C24B C 1.155(3) 0.865(3) 0.613(2) 0.023(2) Uani 0.30(3) 1 d PD C 5
C25B C 1.061(6) 0.905(5) 0.617(4) 0.0195(12) Uani 0.30(3) 1 d PD C 5
O2B O 0.950(5) 0.7991(15) 0.793(3) 0.016(2) Uani 0.30(3) 1 d PD C 5
C26A C 1.2276(15) 0.7174(12) 0.6222(12) 0.050(3) Uani 0.70(3) 1 d PD C 6
N21A N 0.9870(2) 0.88436(19) 0.67443(18) 0.0157(5) Uani 0.70(3) 1 d PD C 6
C21A C 1.0042(11) 0.8168(9) 0.7200(8) 0.0159(10) Uani 0.70(3) 1 d PD C 6
C22A C 1.0794(11) 0.7609(8) 0.7078(8) 0.0204(17) Uani 0.70(3) 1 d PD C 6
C23A C 1.1446(11) 0.7762(9) 0.6424(9) 0.0257(19) Uani 0.70(3) 1 d PD C 6
C24A C 1.1296(12) 0.8467(10) 0.5932(9) 0.023(2) Uani 0.70(3) 1 d PD C 6
C25A C 1.054(2) 0.900(2) 0.6123(18) 0.0195(12) Uani 0.70(3) 1 d PD C 6
O2A O 0.9340(19) 0.7962(6) 0.7808(12) 0.016(2) Uani 0.70(3) 1 d PD C 6
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'
F F 0.0171 0.0103 '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
N31 Cu1 N1 86.69(9) . . ?
N31 Cu1 N21B 173.13(9) . . ?
N1 Cu1 N21B 87.18(9) . . ?
N31 Cu1 Cl1 92.79(7) . . ?
N1 Cu1 Cl1 179.33(7) . . ?
N21B Cu1 Cl1 93.36(7) . . ?
N31 Cu1 N41 93.01(9) . . ?
N1 Cu1 N41 84.27(9) . . ?
N21B Cu1 N41 89.48(9) . . ?
Cl1 Cu1 N41 95.34(6) . . ?
N31 Cu1 N11 87.91(9) . . ?
N1 Cu1 N11 84.76(9) . . ?
N21B Cu1 N11 88.43(9) . . ?
Cl1 Cu1 N11 95.64(6) . . ?
N41 Cu1 N11 168.92(8) . . ?
C11 N11 C15 115.2(3) . . ?
C11 N11 Cu1 128.1(2) . . ?
C15 N11 Cu1 116.0(2) . . ?
C31 N31 C35 115.8(2) . . ?
C31 N31 Cu1 123.78(19) . . ?
C35 N31 Cu1 120.00(19) . . ?
C41 N41 C45 115.0(3) . . ?
C41 N41 Cu1 128.95(19) . . ?
C45 N41 Cu1 115.1(2) . . ?
N11 C11 C12 126.3(3) . . ?
N11 C11 O1 117.4(3) . . ?
C12 C11 O1 116.3(3) . . ?
N11 C11 Cu1 34.70(15) . . ?
C12 C11 Cu1 159.3(2) . . ?
O1 C11 Cu1 83.31(15) . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C12 C13 C14 117.2(3) . . ?
C12 C13 C16 121.5(3) . . ?
C14 C13 C16 121.3(3) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N11 C15 C14 123.7(3) . . ?
N11 C15 Cu1 42.90(15) . . ?
C14 C15 Cu1 165.0(2) . . ?
N11 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
Cu1 C15 H15 75.7 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N31 C31 C32 125.3(3) . . ?
N31 C31 O3 117.7(2) . . ?
C32 C31 O3 116.8(3) . . ?
N31 C31 Cu1 34.56(13) . . ?
C32 C31 Cu1 159.2(2) . . ?
O3 C31 Cu1 83.79(15) . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 Cu1 14.30(16) . . ?
C33 C32 Cu1 104.58(19) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
Cu1 C32 H32 134.6 . . ?
C34 C33 C32 116.9(3) . . ?
C34 C33 C36 122.1(3) . . ?
C32 C33 C36 121.0(3) . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 Cu1 14.48(15) . . ?
C33 C34 Cu1 106.32(19) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
Cu1 C34 H34 133.9 . . ?
N31 C35 C34 122.7(3) . . ?
N31 C35 Cu1 36.64(13) . . ?
C34 C35 Cu1 158.9(2) . . ?
N31 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
Cu1 C35 H35 82.2 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N41 C41 C42 126.6(3) . . ?
N41 C41 O4 117.3(3) . . ?
C42 C41 O4 116.1(3) . . ?
N41 C41 Cu1 34.00(14) . . ?
C42 C41 Cu1 158.7(2) . . ?
O4 C41 Cu1 84.12(15) . . ?
C41 C42 C43 117.6(3) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 H42 121.2 . . ?
C44 C43 C42 117.2(3) . . ?
C44 C43 C46 122.5(3) . . ?
C42 C43 C46 120.4(3) . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
N41 C45 C44 123.3(3) . . ?
N41 C45 Cu1 43.43(16) . . ?
C44 C45 Cu1 164.5(2) . . ?
N41 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
Cu1 C45 H45 75.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N80 C80 C81 179.3(6) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N81 C82 C83 178.4(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N82A C84A C85A 169.0(10) . . ?
N82B C84B C85B 149(2) . . ?
N82B C84B C85B 91(2) . 2_655 ?
C85B C84B C85B 113.5(17) . 2_655 ?
N82B C84B C84B 139(3) . 2_655 ?
C85B C84B C84B 61.4(13) . 2_655 ?
C85B C84B C84B 52.1(12) 2_655 2_655 ?
C84B C85B C84B 66.5(17) . 2_655 ?
P1 N1 P2 128.23(15) . . ?
P1 N1 Cu1 115.95(13) . . ?
P2 N1 Cu1 115.82(13) . . ?
P1 N2 P2 150.21(17) . 2_777 ?
C11 O1 P1 123.69(18) . . ?
C11 O1 Cu1 74.17(15) . . ?
P1 O1 Cu1 57.87(7) . . ?
C31 O3 P2 127.24(18) . . ?
C31 O3 Cu1 70.30(14) . . ?
P2 O3 Cu1 72.87(7) . . ?
C41 O4 P2 124.52(19) . . ?
C41 O4 Cu1 73.44(15) . . ?
P2 O4 Cu1 57.09(7) . . ?
N2 P1 O2B 104.4(17) . . ?
N2 P1 O2A 111.3(7) . . ?
O2B P1 O2A 7(3) . . ?
N2 P1 O1 108.42(12) . . ?
O2B P1 O1 105.1(14) . . ?
O2A P1 O1 100.5(6) . . ?
N2 P1 N1 116.49(13) . . ?
O2B P1 N1 110.0(8) . . ?
O2A P1 N1 107.4(4) . . ?
O1 P1 N1 111.56(12) . . ?
N2 P1 Cu1 150.52(10) . . ?
O2B P1 Cu1 83.4(13) . . ?
O2A P1 Cu1 78.3(5) . . ?
O1 P1 Cu1 96.43(8) . . ?
N1 P1 Cu1 36.46(8) . . ?
N2 P2 O4 108.12(12) 2_777 . ?
N2 P2 O3 109.57(12) 2_777 . ?
O4 P2 O3 101.59(11) . . ?
N2 P2 N1 117.09(13) 2_777 . ?
O4 P2 N1 112.74(12) . . ?
O3 P2 N1 106.58(12) . . ?
N2 P2 Cu1 150.68(10) 2_777 . ?
O4 P2 Cu1 97.57(8) . . ?
O3 P2 Cu1 77.83(8) . . ?
N1 P2 Cu1 36.57(8) . . ?
F5B P3 F2B 91.8(8) . . ?
F5B P3 F3A 128.1(6) . . ?
F2B P3 F3A 37.3(5) . . ?
F5B P3 F1 87.1(5) . . ?
F2B P3 F1 94.1(5) . . ?
F3A P3 F1 87.76(18) . . ?
F5B P3 F4A 139.2(6) . . ?
F2B P3 F4A 128.9(5) . . ?
F3A P3 F4A 92.0(3) . . ?
F1 P3 F4A 87.54(18) . . ?
F5B P3 F5A 50.2(6) . . ?
F2B P3 F5A 141.4(5) . . ?
F3A P3 F5A 177.9(2) . . ?
F1 P3 F5A 90.84(18) . . ?
F4A P3 F5A 89.5(3) . . ?
F5B P3 F6 93.1(5) . . ?
F2B P3 F6 87.3(5) . . ?
F3A P3 F6 93.28(19) . . ?
F1 P3 F6 178.57(17) . . ?
F4A P3 F6 91.44(19) . . ?
F5A P3 F6 88.15(18) . . ?
F5B P3 F3B 173.6(6) . . ?
F2B P3 F3B 89.6(6) . . ?
F3A P3 F3B 54.5(4) . . ?
F1 P3 F3B 99.1(4) . . ?
F4A P3 F3B 40.2(4) . . ?
F5A P3 F3B 127.3(5) . . ?
F6 P3 F3B 80.7(4) . . ?
F5B P3 F2A 39.4(6) . . ?
F2B P3 F2A 52.4(5) . . ?
F3A P3 F2A 89.1(3) . . ?
F1 P3 F2A 90.79(18) . . ?
F4A P3 F2A 177.9(2) . . ?
F5A P3 F2A 89.3(3) . . ?
F6 P3 F2A 90.2(2) . . ?
F3B P3 F2A 141.5(5) . . ?
F5B P3 F4B 90.1(7) . . ?
F2B P3 F4B 175.1(6) . . ?
F3A P3 F4B 141.5(5) . . ?
F1 P3 F4B 90.5(4) . . ?
F4A P3 F4B 49.5(5) . . ?
F5A P3 F4B 40.0(4) . . ?
F6 P3 F4B 88.1(4) . . ?
F3B P3 F4B 88.0(6) . . ?
F2A P3 F4B 129.3(5) . . ?
C21B N21B C25B 116.1(11) . . ?
C21B N21B Cu1 124.3(8) . . ?
C25B N21B Cu1 119.2(9) . . ?
N21B C21B C22B 125.5(11) . . ?
N21B C21B O2B 124(2) . . ?
C22B C21B O2B 110(2) . . ?
N21B C21B Cu1 34.3(6) . . ?
C22B C21B Cu1 159.6(10) . . ?
O2B C21B Cu1 90.0(17) . . ?
C23B C22B C21B 117.7(11) . . ?
C23B C22B Cu1 103.8(8) . . ?
C21B C22B Cu1 14.0(7) . . ?
C22B C23B C24B 118.6(11) . . ?
C22B C23B C26B 119(2) . . ?
C24B C23B C26B 123(2) . . ?
C25B C24B C23B 119.2(11) . . ?
C25B C24B Cu1 13.9(8) . . ?
C23B C24B Cu1 105.4(8) . . ?
N21B C25B C24B 122.8(11) . . ?
N21B C25B Cu1 37.1(6) . . ?
C24B C25B Cu1 159.7(12) . . ?
C21B O2B P1 126.6(17) . . ?
C21B O2B Cu1 65.2(15) . . ?
P1 O2B Cu1 68.4(12) . . ?
O2A C21A C22A 117.0(8) . . ?
O2A C21A Cu1 83.4(7) . . ?
C22A C21A Cu1 159.2(4) . . ?
C23A C22A C21A 117.9(5) . . ?
C23A C22A Cu1 103.7(3) . . ?
C21A C22A Cu1 14.3(3) . . ?
C22A C23A C24A 117.8(5) . . ?
C22A C23A C26A 122.1(8) . . ?
C24A C23A C26A 120.1(8) . . ?
C25A C24A C23A 119.8(5) . . ?
C25A C24A Cu1 13.8(4) . . ?
C23A C24A Cu1 106.4(3) . . ?
C24A C25A Cu1 159.8(6) . . ?
C21A O2A P1 132.9(6) . . ?
C21A O2A Cu1 71.0(6) . . ?
P1 O2A Cu1 72.6(4) . . ?
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 N31 2.043(2) . ?
Cu1 N1 2.046(2) . ?
Cu1 N21B 2.050(2) . ?
Cu1 Cl1 2.2465(7) . ?
Cu1 N41 2.529(3) . ?
Cu1 N11 2.546(3) . ?
N11 C11 1.321(4) . ?
N11 C15 1.348(4) . ?
N31 C31 1.330(4) . ?
N31 C35 1.358(4) . ?
N41 C41 1.326(4) . ?
N41 C45 1.346(4) . ?
C11 C12 1.377(4) . ?
C11 O1 1.401(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(5) . ?
C13 C16 1.500(5) . ?
C14 C15 1.370(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C31 C32 1.373(4) . ?
C31 O3 1.389(3) . ?
C32 C33 1.395(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(4) . ?
C33 C36 1.498(4) . ?
C34 C35 1.370(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C41 C42 1.372(4) . ?
C41 O4 1.401(3) . ?
C42 C43 1.398(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(5) . ?
C43 C46 1.500(5) . ?
C44 C45 1.377(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C80 N80 1.125(5) . ?
C80 C81 1.449(6) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 N81 1.124(6) . ?
C82 C83 1.429(6) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84A N82A 1.197(9) . ?
C84A C85A 1.405(9) . ?
C84B N82B 1.217(13) . ?
C84B C85B 1.438(13) . ?
C84B C85B 1.60(3) 2_655 ?
C84B C84B 1.67(4) 2_655 ?
C85B C84B 1.60(3) 2_655 ?
F1 P3 1.578(2) . ?
F6 P3 1.592(3) . ?
F2A P3 1.615(4) . ?
F3A P3 1.563(3) . ?
F4A P3 1.565(4) . ?
F5A P3 1.589(4) . ?
F2B P3 1.544(13) . ?
F3B P3 1.629(12) . ?
F4B P3 1.622(12) . ?
F5B P3 1.479(12) . ?
N1 P1 1.595(2) . ?
N1 P2 1.592(2) . ?
N2 P1 1.542(2) . ?
N2 P2 1.541(2) 2_777 ?
O1 P1 1.585(2) . ?
O3 P2 1.5831(19) . ?
O4 P2 1.575(2) . ?
P1 O2B 1.576(19) . ?
P1 O2A 1.578(7) . ?
P2 N2 1.541(2) 2_777 ?
C26B C23B 1.54(3) . ?
N21B C21B 1.327(13) . ?
N21B C25B 1.363(13) . ?
C21B C22B 1.383(13) . ?
C21B O2B 1.385(15) . ?
C22B C23B 1.386(13) . ?
C23B C24B 1.394(13) . ?
C24B C25B 1.383(13) . ?
C26A C23A 1.515(11) . ?
C21A O2A 1.381(7) . ?
C21A C22A 1.381(6) . ?
C22A C23A 1.390(6) . ?
C23A C24A 1.393(7) . ?
C24A C25A 1.380(8) . ?
