#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:07:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179440 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/37/4333717.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_4333717
loop_
_publ_author_name
'Volodymyr Vreshch'
'Brigitte Nohra'
'Christophe Lescop'
'Régis Réau'
_publ_section_title
;
 Synthesis of Small Tetranuclear Cu(I) Metallacycles Based on Bridging
 Pseudohalogenide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1496
_journal_page_last               1503
_journal_paper_doi               10.1021/ic3022535
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C96 H84 Cu4 F12 N14 P6'
_chemical_formula_weight         2101.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-05-10T16:50:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 133.955(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.698(2)
_cell_length_b                   24.479(2)
_cell_length_c                   22.7420(18)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     11501.0(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54858
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.23
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       prism
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
;
_refine_diff_density_max         2.501
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         13173
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1740P)²+20.3765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2536
_reflns_number_gt                10155
_reflns_number_total             13173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3022535_si_002_3.cif
_cod_data_source_block           compound8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4333717
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
Cu1 Cu 0.37563(2) 0.076618(19) 0.55289(3) 0.02159(16) Uani 1 1 d . . .
Cu2 Cu 0.35934(2) 0.02023(2) 0.63177(3) 0.02502(16) Uani 1 1 d . . .
P1 P 0.31592(5) 0.10517(4) 0.58423(6) 0.0198(2) Uani 1 1 d . A .
P2 P 0.31096(5) 0.02191(5) 0.44281(7) 0.0294(3) Uani 1 1 d . B .
N1 N 0.36799(16) 0.15746(14) 0.5216(2) 0.0231(7) Uani 1 1 d . A .
N2 N 0.29110(18) 0.01004(17) 0.6372(2) 0.0322(8) Uani 1 1 d . . .
N3 N 0.3666(3) -0.05537(18) 0.6010(3) 0.0518(12) Uani 1 1 d . B .
N4 N 0.2799(3) 0.1144(2) 0.3407(3) 0.0541(13) Uani 1 1 d . . .
N5 N 0.47100(18) 0.06925(17) 0.6314(2) 0.0322(8) Uani 1 1 d . . .
N6 N 0.51294(17) 0.04330(15) 0.6902(2) 0.0283(8) Uani 1 1 d . . .
N7 N 0.44415(19) 0.01849(16) 0.7529(2) 0.0350(9) Uani 1 1 d . . .
C1 C 0.2741(2) 0.15428(16) 0.5003(2) 0.0224(8) Uani 1 1 d . A .
C2 C 0.2096(2) 0.15408(17) 0.4533(2) 0.0261(8) Uani 1 1 d . . .
C3 C 0.1590(2) 0.18576(19) 0.3754(3) 0.0349(10) Uani 1 1 d D A 1
H3A H 0.155 0.2225 0.3897 0.042 Uiso 1 1 calc R A 1
H3B H 0.1743 0.1907 0.3479 0.042 Uiso 1 1 calc R A 1
C4A C 0.0951(4) 0.1605(4) 0.3179(5) 0.0304(18) Uani 0.5 1 d PDU A 1
H4A1 H 0.097 0.125 0.2988 0.036 Uiso 0.5 1 calc PR A 1
H4A2 H 0.0639 0.1845 0.27 0.036 Uiso 0.5 1 calc PR A 1
C5A C 0.0749(4) 0.1524(5) 0.3638(5) 0.031(2) Uani 0.5 1 d PDU A 1
H5A1 H 0.0292 0.1404 0.3249 0.037 Uiso 0.5 1 calc PR A 1
H5A2 H 0.0778 0.1878 0.3873 0.037 Uiso 0.5 1 calc PR A 1
C6 C 0.1188(2) 0.1082(2) 0.4360(3) 0.0409(12) Uani 1 1 d D A 1
H6A H 0.1129 0.1123 0.4738 0.049 Uiso 1 1 calc R A 1
H6B H 0.1049 0.0709 0.4127 0.049 Uiso 1 1 calc R A 1
C4B C 0.0897(4) 0.1807(4) 0.3446(6) 0.034(2) Uani 0.5 1 d PDU A 2
H4B1 H 0.0886 0.2048 0.3786 0.041 Uiso 0.5 1 calc PR A 2
H4B2 H 0.0568 0.1943 0.2877 0.041 Uiso 0.5 1 calc PR A 2
C5B C 0.0707(4) 0.1235(5) 0.3470(5) 0.032(2) Uani 0.5 1 d PDU A 2
H5B1 H 0.0261 0.123 0.3237 0.038 Uiso 0.5 1 calc PR A 2
H5B2 H 0.0733 0.0978 0.3157 0.038 Uiso 0.5 1 calc PR A 2
C7 C 0.18985(19) 0.11585(19) 0.4829(2) 0.0277(9) Uani 1 1 d . A .
C8 C 0.23937(19) 0.08771(17) 0.5514(2) 0.0236(8) Uani 1 1 d . . .
C9 C 0.2400(2) 0.0446(2) 0.5966(3) 0.0332(10) Uani 1 1 d . A .
C10 C 0.1950(2) 0.0395(2) 0.6023(3) 0.0438(12) Uani 1 1 d . . .
H10 H 0.1607 0.0651 0.5763 0.053 Uiso 1 1 calc R A .
C11 C 0.2011(3) -0.0042(3) 0.6470(4) 0.0603(18) Uani 1 1 d . A .
H11 H 0.1696 -0.0094 0.6495 0.072 Uiso 1 1 calc R . .
C12 C 0.2511(3) -0.0383(3) 0.6861(4) 0.0627(19) Uani 1 1 d . . .
H12 H 0.2558 -0.0678 0.7171 0.075 Uiso 1 1 calc R A .
C13 C 0.2959(3) -0.0304(2) 0.6812(3) 0.0440(12) Uani 1 1 d . A .
H13 H 0.3318 -0.0545 0.7103 0.053 Uiso 1 1 calc R . .
C14 C 0.31287(19) 0.18425(17) 0.4911(2) 0.0234(8) Uani 1 1 d . . .
C15 C 0.2979(2) 0.23585(18) 0.4547(3) 0.0284(9) Uani 1 1 d . A .
H15 H 0.2594 0.2543 0.4324 0.034 Uiso 1 1 calc R . .
C16 C 0.3403(2) 0.25957(19) 0.4518(3) 0.0325(9) Uani 1 1 d . . .
H16 H 0.331 0.2946 0.4278 0.039 Uiso 1 1 calc R A .
C17 C 0.3956(2) 0.23226(19) 0.4837(3) 0.0314(9) Uani 1 1 d . A .
H17 H 0.425 0.2481 0.4823 0.038 Uiso 1 1 calc R . .
C18 C 0.4074(2) 0.18120(19) 0.5179(2) 0.0281(9) Uani 1 1 d . . .
H18 H 0.4455 0.1623 0.5397 0.034 Uiso 1 1 calc R A .
C19 C 0.35650(18) 0.14970(15) 0.6723(2) 0.0197(7) Uani 1 1 d . . .
C20 C 0.3263(2) 0.17222(17) 0.6942(2) 0.0270(8) Uani 1 1 d . A .
H20 H 0.2825 0.1631 0.664 0.032 Uiso 1 1 calc R . .
C21 C 0.3591(2) 0.20804(18) 0.7598(3) 0.0302(9) Uani 1 1 d . . .
H21 H 0.3376 0.2227 0.7744 0.036 Uiso 1 1 calc R A .
C22 C 0.4219(2) 0.22249(18) 0.8037(3) 0.0308(9) Uani 1 1 d . A .
H22 H 0.4438 0.2472 0.8483 0.037 Uiso 1 1 calc R . .
C23 C 0.4539(2) 0.20060(18) 0.7825(2) 0.0286(9) Uani 1 1 d . . .
H23 H 0.4974 0.2106 0.8126 0.034 Uiso 1 1 calc R A .
C24 C 0.42153(19) 0.16406(17) 0.7169(2) 0.0241(8) Uani 1 1 d . A .
H24 H 0.443 0.1491 0.7025 0.029 Uiso 1 1 calc R . .
C31 C 0.2797(3) -0.0353(2) 0.4568(4) 0.0419(12) Uani 1 1 d . B .
C32 C 0.2129(3) -0.0338(3) 0.3962(4) 0.0554(17) Uani 1 1 d . . .
C33 C 0.1717(4) -0.0734(4) 0.3945(6) 0.089(3) Uani 1 1 d D B 1
H33A H 0.187 -0.0753 0.4491 0.107 Uiso 1 1 calc R B 1
H33B H 0.1749 -0.1103 0.3799 0.107 Uiso 1 1 calc R B 1
C34A C 0.0951(7) -0.0519(9) 0.3255(12) 0.108(6) Uani 0.6 1 d PDU B 1
H34A H 0.0669 -0.0828 0.3121 0.13 Uiso 0.6 1 calc PR B 1
H34B H 0.0898 -0.0232 0.3511 0.13 Uiso 0.6 1 calc PR B 1
C35A C 0.0730(8) -0.0314(7) 0.2535(10) 0.099(6) Uani 0.6 1 d PDU B 1
H35A H 0.0283 -0.0179 0.2199 0.118 Uiso 0.6 1 calc PR B 1
H35B H 0.0714 -0.0615 0.2231 0.118 Uiso 0.6 1 calc PR B 1
C36 C 0.1109(3) 0.0112(4) 0.2636(5) 0.081(3) Uani 1 1 d D B 1
H36A H 0.0951 0.0457 0.2672 0.097 Uiso 1 1 calc R B 1
H36B H 0.102 0.0131 0.213 0.097 Uiso 1 1 calc R B 1
C34B C 0.0960(7) -0.0670(7) 0.3009(10) 0.064(5) Uani 0.4 1 d PDU B 2
H34C H 0.0952 -0.0829 0.2601 0.077 Uiso 0.4 1 calc PR B 2
H34D H 0.0661 -0.0887 0.2994 0.077 Uiso 0.4 1 calc PR B 2
C35B C 0.0725(9) -0.0121(8) 0.2772(13) 0.068(5) Uani 0.4 1 d PDU B 2
H35C H 0.0799 0.0076 0.3211 0.081 Uiso 0.4 1 calc PR B 2
H35D H 0.0258 -0.0112 0.2267 0.081 Uiso 0.4 1 calc PR B 2
C37 C 0.1844(3) 0.0099(3) 0.3357(4) 0.0585(18) Uani 1 1 d . B .
C38 C 0.2292(2) 0.0430(3) 0.3502(3) 0.0475(14) Uani 1 1 d . . .
C39 C 0.2218(3) 0.0893(2) 0.3044(3) 0.0472(14) Uani 1 1 d . B .
C40 C 0.1655(3) 0.1090(4) 0.2301(4) 0.073(2) Uani 1 1 d . . .
H40 H 0.1255 0.0916 0.2036 0.087 Uiso 1 1 calc R B .
C41 C 0.1665(4) 0.1523(4) 0.1947(4) 0.084(3) Uani 1 1 d . B .
H41 H 0.1269 0.1659 0.1446 0.101 Uiso 1 1 calc R . .
C42 C 0.2259(5) 0.1785(3) 0.2308(5) 0.080(3) Uani 1 1 d . . .
H42 H 0.2277 0.2081 0.2056 0.096 Uiso 1 1 calc R B .
C43 C 0.2778(5) 0.1582(3) 0.3019(4) 0.080(3) Uani 1 1 d . B .
H43 H 0.3178 0.1759 0.3287 0.096 Uiso 1 1 calc R . .
C44 C 0.3212(4) -0.0745(2) 0.5211(5) 0.0561(16) Uani 1 1 d . . .
C45 C 0.3204(6) -0.1297(3) 0.5053(7) 0.095(3) Uani 1 1 d . B .
H45 H 0.2913 -0.1419 0.4502 0.114 Uiso 1 1 calc R . .
C46 C 0.3592(8) -0.1657(3) 0.5648(7) 0.136(5) Uani 1 1 d . . .
H46 H 0.354 -0.2038 0.5535 0.163 Uiso 1 1 calc R B .
C47 C 0.4091(9) -0.1457(4) 0.6463(9) 0.162(7) Uani 1 1 d . B .
H47 H 0.4419 -0.1695 0.6893 0.194 Uiso 1 1 calc R . .
C48 C 0.4086(5) -0.0907(3) 0.6616(6) 0.098(3) Uani 1 1 d . . .
H48 H 0.4388 -0.0779 0.7163 0.118 Uiso 1 1 calc R B .
C49 C 0.3427(2) -0.01085(19) 0.4049(3) 0.0297(9) Uani 1 1 d . . .
C50 C 0.3104(3) -0.0558(2) 0.3521(3) 0.0438(12) Uani 1 1 d . B .
H50 H 0.2715 -0.069 0.3353 0.053 Uiso 1 1 calc R . .
C51 C 0.3357(3) -0.0808(2) 0.3246(4) 0.0518(15) Uani 1 1 d . . .
H51 H 0.3144 -0.1117 0.2897 0.062 Uiso 1 1 calc R B .
C52 C 0.3912(3) -0.0617(2) 0.3470(3) 0.0420(12) Uani 1 1 d . B .
H52 H 0.408 -0.0795 0.3278 0.05 Uiso 1 1 calc R . .
C53 C 0.4229(3) -0.0162(2) 0.3978(3) 0.0445(12) Uani 1 1 d . . .
H53 H 0.4605 -0.0019 0.4122 0.053 Uiso 1 1 calc R B .
C54 C 0.3981(2) 0.0081(2) 0.4271(3) 0.0400(11) Uani 1 1 d . B .
H54 H 0.4202 0.0383 0.4633 0.048 Uiso 1 1 calc R . .
P3 P 0.16024(15) 0.83647(13) 0.2031(2) 0.0476(7) Uani 0.5 1 d P . .
P4 P 0.0193(2) 0.88472(18) 0.0091(3) 0.0794(13) Uani 0.5 1 d P . .
F1 F 0.1189(6) 0.8225(5) 0.2211(7) 0.106(3) Uani 0.5 1 d PU . .
F2 F 0.1609(4) 0.7731(3) 0.1956(5) 0.0645(19) Uani 0.5 1 d PU . .
F3 F 0.2146(4) 0.8267(3) 0.2770(6) 0.083(3) Uani 0.5 1 d PU . .
F4 F 0.2063(3) 0.8449(3) 0.1889(5) 0.0562(18) Uani 0.5 1 d PU . .
F5 F 0.1575(4) 0.9009(3) 0.2084(5) 0.065(2) Uani 0.5 1 d PU . .
F6 F 0.1014(4) 0.8386(4) 0.1048(5) 0.070(2) Uani 0.5 1 d PU . .
F7 F 0.0883(5) 0.8558(4) 0.0530(7) 0.087(3) Uani 0.5 1 d PU . .
F8 F 0.0238(11) 0.8821(9) 0.0863(12) 0.189(8) Uani 0.5 1 d PU . .
F9 F 0.0457(10) 0.9430(8) 0.0520(13) 0.179(7) Uani 0.5 1 d PU . .
F11 F 0.0090(3) 0.9317(3) -0.0425(4) 0.0472(14) Uani 0.5 1 d PU . .
F10 F -0.0484(4) 0.9194(4) -0.0013(9) 0.138(5) Uani 0.5 1 d PU . .
F12 F -0.0113(6) 0.8282(5) -0.0156(9) 0.122(4) Uani 0.5 1 d PU . .
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 0 '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'
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
N5 Cu1 N1 98.50(15) .
N5 Cu1 P2 120.37(12) .
N1 Cu1 P2 112.31(10) .
N5 Cu1 P1 126.14(12) .
N1 Cu1 P1 83.96(10) .
P2 Cu1 P1 107.44(4) .
N5 Cu1 Cu2 97.44(12) .
N1 Cu1 Cu2 137.24(10) .
P2 Cu1 Cu2 92.76(4) .
P1 Cu1 Cu2 54.89(3) .
N3 Cu2 N7 97.68(19) .
N3 Cu2 N2 103.78(19) .
N7 Cu2 N2 102.04(16) .
N3 Cu2 P1 144.97(15) .
N7 Cu2 P1 113.91(12) .
N2 Cu2 P1 84.79(12) .
N3 Cu2 Cu1 97.89(14) .
N7 Cu2 Cu1 109.26(11) .
N2 Cu2 Cu1 138.86(11) .
P1 Cu2 Cu1 58.57(3) .
C8 P1 C19 105.11(18) .
C8 P1 C1 89.71(19) .
C19 P1 C1 102.12(17) .
C8 P1 Cu2 95.03(14) .
C19 P1 Cu2 107.64(12) .
C1 P1 Cu2 147.41(13) .
C8 P1 Cu1 136.72(14) .
C19 P1 Cu1 117.58(13) .
C1 P1 Cu1 88.17(13) .
Cu2 P1 Cu1 66.54(3) .
C31 P2 C49 102.4(2) .
C31 P2 C38 91.4(3) .
C49 P2 C38 104.0(2) .
C31 P2 Cu1 113.14(17) .
C49 P2 Cu1 119.53(15) .
C38 P2 Cu1 121.45(18) .
C18 N1 C14 119.5(4) .
C18 N1 Cu1 123.5(3) .
C14 N1 Cu1 116.2(3) .
C13 N2 C9 117.9(4) .
C13 N2 Cu2 121.5(4) .
C9 N2 Cu2 120.5(3) .
C48 N3 C44 119.1(6) .
C48 N3 Cu2 117.8(5) .
C44 N3 Cu2 121.8(4) .
C43 N4 C39 117.9(6) .
N6 N5 Cu1 138.7(3) .
N7 N6 N5 176.7(5) 2_656
N6 N7 Cu2 146.9(3) 2_656
C2 C1 C14 130.5(4) .
C2 C1 P1 111.7(3) .
C14 C1 P1 117.7(3) .
C1 C2 C7 113.0(3) .
C1 C2 C3 126.9(4) .
C7 C2 C3 120.0(4) .
C4A C3 C2 114.9(5) .
C3 C4A C5A 106.3(7) .
C4A C5A C6 112.8(7) .
C7 C6 C5A 110.6(5) .
C8 C7 C2 114.7(4) .
C8 C7 C6 124.6(4) .
C2 C7 C6 120.7(4) .
C7 C8 C9 131.6(4) .
C7 C8 P1 110.9(3) .
C9 C8 P1 117.3(3) .
N2 C9 C10 121.2(4) .
N2 C9 C8 114.1(4) .
C10 C9 C8 124.7(4) .
C9 C10 C11 118.7(5) .
C12 C11 C10 119.8(5) .
C11 C12 C13 119.3(5) .
N2 C13 C12 123.0(5) .
N1 C14 C15 120.1(4) .
N1 C14 C1 114.3(3) .
C15 C14 C1 125.6(4) .
C16 C15 C14 118.9(4) .
C17 C16 C15 119.9(4) .
C16 C17 C18 118.6(4) .
N1 C18 C17 122.9(4) .
C20 C19 C24 119.2(4) .
C20 C19 P1 123.6(3) .
C24 C19 P1 117.0(3) .
C19 C20 C21 120.8(4) .
C22 C21 C20 120.9(4) .
C21 C22 C23 119.6(4) .
C24 C23 C22 120.1(4) .
C23 C24 C19 119.4(4) .
C32 C31 C44 128.9(5) .
C32 C31 P2 108.7(5) .
C44 C31 P2 122.4(4) .
C31 C32 C37 115.9(5) .
C31 C32 C33 122.0(7) .
C37 C32 C33 122.0(7) .
C32 C33 C34A 108.6(10) .
C35A C34A C33 116.9(13) .
C34A C35A C36 114.3(14) .
C35A C36 C37 119.6(11) .
C38 C37 C32 113.2(5) .
C38 C37 C36 128.2(8) .
C32 C37 C36 118.5(7) .
C37 C38 C39 130.7(6) .
C37 C38 P2 110.7(5) .
C39 C38 P2 118.6(4) .
C40 C39 N4 118.4(7) .
C40 C39 C38 127.9(7) .
N4 C39 C38 113.7(5) .
C41 C40 C39 120.9(8) .
C40 C41 C42 121.5(7) .
C43 C42 C41 114.8(8) .
C42 C43 N4 126.4(9) .
N3 C44 C45 119.7(7) .
N3 C44 C31 118.0(5) .
C45 C44 C31 122.1(7) .
C46 C45 C44 121.9(9) .
C45 C46 C47 118.2(8) .
C48 C47 C46 118.7(10) .
N3 C48 C47 121.7(10) .
C54 C49 C50 119.2(4) .
C54 C49 P2 120.7(3) .
C50 C49 P2 120.1(4) .
C51 C50 C49 119.4(5) .
C52 C51 C50 121.1(5) .
C51 C52 C53 120.1(5) .
C52 C53 C54 118.5(5) .
C49 C54 C53 121.6(5) .
F3 P3 F1 94.0(6) .
F3 P3 F2 82.1(5) .
F1 P3 F2 83.1(6) .
F3 P3 F4 82.2(5) .
F1 P3 F4 174.0(7) .
F2 P3 F4 91.8(4) .
F3 P3 F5 99.4(5) .
F1 P3 F5 96.4(6) .
F2 P3 F5 178.4(6) .
F4 P3 F5 88.8(4) .
F3 P3 F6 164.3(6) .
F1 P3 F6 96.6(6) .
F2 P3 F6 87.7(5) .
F4 P3 F6 86.1(5) .
F5 P3 F6 90.8(5) .
F11 P4 F12 130.6(8) .
F11 P4 F9 63.2(8) .
F12 P4 F9 161.4(10) .
F11 P4 F7 107.6(5) .
F12 P4 F7 88.6(6) .
F9 P4 F7 98.9(9) .
F11 P4 F8 132.3(8) .
F12 P4 F8 87.6(10) .
F9 P4 F8 74.5(11) .
F7 P4 F8 99.5(9) .
F11 P4 F10 86.3(4) .
F12 P4 F10 94.5(6) .
F9 P4 F10 72.5(8) .
F7 P4 F10 158.6(7) .
F8 P4 F10 59.6(8) .
F11 P4 F6 133.0(4) .
F12 P4 F6 80.7(6) .
F9 P4 F6 97.6(8) .
F8 P4 F6 71.2(8) .
F10 P4 F6 130.8(6) .
F7 F6 P3 141.7(11) .
F7 F6 P4 49.6(7) .
P3 F6 P4 142.3(5) .
F6 F7 P4 101.4(9) .
P4 F9 F11 56.2(8) .
P4 F11 F9 60.6(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.982(4) .
Cu1 N1 2.062(3) .
Cu1 P2 2.2485(12) .
Cu1 P1 2.3726(11) .
Cu1 Cu2 2.5508(7) .
Cu2 N3 2.040(5) .
Cu2 N7 2.051(4) .
Cu2 N2 2.061(4) .
Cu2 P1 2.2749(11) .
P1 C8 1.814(4) .
P1 C19 1.822(4) .
P1 C1 1.830(4) .
P2 C31 1.805(5) .
P2 C49 1.818(4) .
P2 C38 1.830(6) .
N1 C18 1.327(5) .
N1 C14 1.375(5) .
N2 C13 1.345(6) .
N2 C9 1.355(6) .
N3 C48 1.339(9) .
N3 C44 1.389(9) .
N4 C43 1.364(9) .
N4 C39 1.389(8) .
N5 N6 1.186(5) .
N6 N7 1.161(6) 2_656
N7 N6 1.161(6) 2_656
C1 C2 1.350(6) .
C1 C14 1.464(6) .
C2 C7 1.475(6) .
C2 C3 1.509(5) .
C3 C4A 1.458(10) .
C4A C5A 1.519(12) .
C5A C6 1.607(10) .
C6 C7 1.520(6) .
C4B C5B 1.517(12) .
C7 C8 1.360(6) .
C8 C9 1.465(6) .
C9 C10 1.391(7) .
C10 C11 1.400(8) .
C11 C12 1.334(10) .
C12 C13 1.381(8) .
C14 C15 1.404(6) .
C15 C16 1.390(6) .
C16 C17 1.376(7) .
C17 C18 1.384(6) .
C19 C20 1.379(6) .
C19 C24 1.417(6) .
C20 C21 1.390(6) .
C21 C22 1.369(7) .
C22 C23 1.405(6) .
C23 C24 1.402(6) .
C31 C32 1.383(8) .
C31 C44 1.436(10) .
C32 C37 1.465(11) .
C32 C33 1.507(9) .
C33 C34A 1.669(17) .
C34A C35A 1.375(18) .
C35A C36 1.407(16) .
C36 C37 1.529(9) .
C34B C35B 1.432(19) .
C37 C38 1.353(9) .
C38 C39 1.451(9) .
C39 C40 1.381(8) .
C40 C41 1.344(13) .
C41 C42 1.430(14) .
C42 C43 1.317(11) .
C44 C45 1.396(8) .
C45 C46 1.325(15) .
C46 C47 1.430(18) .
C47 C48 1.394(12) .
C49 C54 1.374(7) .
C49 C50 1.402(7) .
C50 C51 1.389(7) .
C51 C52 1.375(8) .
C52 C53 1.394(7) .
C53 C54 1.402(7) .
P3 F3 1.294(9) .
P3 F1 1.537(9) .
P3 F2 1.562(8) .
P3 F4 1.577(7) .
P3 F5 1.588(8) .
P3 F6 1.616(9) .
P4 F11 1.519(8) .
P4 F12 1.523(13) .
P4 F9 1.59(2) .
P4 F7 1.637(10) .
P4 F8 1.67(2) .
P4 F10 1.978(14) .
P4 F6 2.108(10) .
F6 F7 1.045(12) .
F9 F11 1.63(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N5 Cu1 Cu2 N3 -78.4(2) .
N1 Cu1 Cu2 N3 170.4(2) .
P2 Cu1 Cu2 N3 42.69(16) .
P1 Cu1 Cu2 N3 152.14(16) .
N5 Cu1 Cu2 N7 22.60(18) .
N1 Cu1 Cu2 N7 -88.56(19) .
P2 Cu1 Cu2 N7 143.72(14) .
P1 Cu1 Cu2 N7 -106.83(14) .
N5 Cu1 Cu2 N2 160.0(2) .
N1 Cu1 Cu2 N2 48.8(2) .
P2 Cu1 Cu2 N2 -78.92(18) .
P1 Cu1 Cu2 N2 30.53(18) .
N5 Cu1 Cu2 P1 129.43(12) .
N1 Cu1 Cu2 P1 18.27(14) .
P2 Cu1 Cu2 P1 -109.45(5) .
N3 Cu2 P1 C8 85.6(3) .
N7 Cu2 P1 C8 -121.93(18) .
N2 Cu2 P1 C8 -21.06(17) .
Cu1 Cu2 P1 C8 139.33(13) .
N3 Cu2 P1 C19 -166.8(3) .
N7 Cu2 P1 C19 -14.32(19) .
N2 Cu2 P1 C19 86.56(17) .
Cu1 Cu2 P1 C19 -113.05(13) .
N3 Cu2 P1 C1 -11.8(4) .
N7 Cu2 P1 C1 140.7(3) .
N2 Cu2 P1 C1 -118.4(3) .
Cu1 Cu2 P1 C1 42.0(3) .
N3 Cu2 P1 Cu1 -53.7(3) .
N7 Cu2 P1 Cu1 98.73(13) .
N2 Cu2 P1 Cu1 -160.39(11) .
N5 Cu1 P1 C8 -142.8(2) .
N1 Cu1 P1 C8 121.1(2) .
P2 Cu1 P1 C8 9.6(2) .
Cu2 Cu1 P1 C8 -71.2(2) .
N5 Cu1 P1 C19 26.9(2) .
N1 Cu1 P1 C19 -69.24(16) .
P2 Cu1 P1 C19 179.23(13) .
Cu2 Cu1 P1 C19 98.40(13) .
N5 Cu1 P1 C1 129.6(2) .
N1 Cu1 P1 C1 33.48(16) .
P2 Cu1 P1 C1 -78.04(14) .
Cu2 Cu1 P1 C1 -158.88(14) .
N5 Cu1 P1 Cu2 -71.50(15) .
N1 Cu1 P1 Cu2 -167.64(9) .
P2 Cu1 P1 Cu2 80.84(4) .
N5 Cu1 P2 C31 98.4(2) .
N1 Cu1 P2 C31 -146.4(2) .
P1 Cu1 P2 C31 -55.8(2) .
Cu2 Cu1 P2 C31 -1.9(2) .
N5 Cu1 P2 C49 -22.3(2) .
N1 Cu1 P2 C49 92.9(2) .
P1 Cu1 P2 C49 -176.53(18) .
Cu2 Cu1 P2 C49 -122.57(18) .
N5 Cu1 P2 C38 -154.5(3) .
N1 Cu1 P2 C38 -39.3(3) .
P1 Cu1 P2 C38 51.2(2) .
Cu2 Cu1 P2 C38 105.2(2) .
N5 Cu1 N1 C18 33.2(3) .
P2 Cu1 N1 C18 -94.6(3) .
P1 Cu1 N1 C18 159.0(3) .
Cu2 Cu1 N1 C18 144.0(3) .
N5 Cu1 N1 C14 -157.2(3) .
P2 Cu1 N1 C14 74.9(3) .
P1 Cu1 N1 C14 -31.5(3) .
Cu2 Cu1 N1 C14 -46.5(3) .
N3 Cu2 N2 C13 51.3(4) .
N7 Cu2 N2 C13 -49.9(4) .
P1 Cu2 N2 C13 -163.2(4) .
Cu1 Cu2 N2 C13 171.0(3) .
N3 Cu2 N2 C9 -129.4(4) .
N7 Cu2 N2 C9 129.5(4) .
P1 Cu2 N2 C9 16.1(3) .
Cu1 Cu2 N2 C9 -9.7(5) .
N7 Cu2 N3 C48 16.9(7) .
N2 Cu2 N3 C48 -87.6(7) .
P1 Cu2 N3 C48 171.7(6) .
Cu1 Cu2 N3 C48 127.7(7) .
N7 Cu2 N3 C44 -176.5(5) .
N2 Cu2 N3 C44 79.1(5) .
P1 Cu2 N3 C44 -21.7(6) .
Cu1 Cu2 N3 C44 -65.7(5) .
N1 Cu1 N5 N6 151.4(5) .
P2 Cu1 N5 N6 -86.4(5) .
P1 Cu1 N5 N6 62.7(5) .
Cu2 Cu1 N5 N6 11.2(5) .
N3 Cu2 N7 N6 149.0(7) 2_656
N2 Cu2 N7 N6 -105.1(7) 2_656
P1 Cu2 N7 N6 -15.5(7) 2_656
Cu1 Cu2 N7 N6 47.8(7) 2_656
C8 P1 C1 C2 -2.1(3) .
C19 P1 C1 C2 -107.5(3) .
Cu2 P1 C1 C2 96.8(4) .
Cu1 P1 C1 C2 134.6(3) .
C8 P1 C1 C14 -178.6(3) .
C19 P1 C1 C14 76.0(3) .
Cu2 P1 C1 C14 -79.7(4) .
Cu1 P1 C1 C14 -41.8(3) .
C14 C1 C2 C7 177.6(4) .
P1 C1 C2 C7 1.7(5) .
C14 C1 C2 C3 0.8(7) .
P1 C1 C2 C3 -175.1(4) .
C1 C2 C3 C4A 151.7(6) .
C7 C2 C3 C4A -24.9(7) .
C2 C3 C4A C5A 56.7(9) .
C3 C4A C5A C6 -67.0(10) .
C4A C5A C6 C7 42.4(10) .
C1 C2 C7 C8 -0.1(6) .
C3 C2 C7 C8 176.9(4) .
C1 C2 C7 C6 -177.6(4) .
C3 C2 C7 C6 -0.5(7) .
C5A C6 C7 C8 174.4(6) .
C5A C6 C7 C2 -8.4(7) .
C2 C7 C8 C9 -176.1(5) .
C6 C7 C8 C9 1.3(8) .
C2 C7 C8 P1 -1.6(5) .
C6 C7 C8 P1 175.8(4) .
C19 P1 C8 C7 104.5(3) .
C1 P1 C8 C7 2.1(3) .
Cu2 P1 C8 C7 -145.7(3) .
Cu1 P1 C8 C7 -85.0(4) .
C19 P1 C8 C9 -80.1(4) .
C1 P1 C8 C9 177.4(4) .
Cu2 P1 C8 C9 29.7(3) .
Cu1 P1 C8 C9 90.4(4) .
C13 N2 C9 C10 1.9(7) .
Cu2 N2 C9 C10 -177.5(4) .
C13 N2 C9 C8 179.1(4) .
Cu2 N2 C9 C8 -0.2(5) .
C7 C8 C9 N2 151.7(5) .
P1 C8 C9 N2 -22.5(5) .
C7 C8 C9 C10 -31.2(8) .
P1 C8 C9 C10 154.6(4) .
N2 C9 C10 C11 -3.7(9) .
C8 C9 C10 C11 179.4(5) .
C9 C10 C11 C12 3.0(11) .
C10 C11 C12 C13 -0.6(12) .
C9 N2 C13 C12 0.7(9) .
Cu2 N2 C13 C12 180.0(5) .
C11 C12 C13 N2 -1.3(11) .
C18 N1 C14 C15 1.4(6) .
Cu1 N1 C14 C15 -168.5(3) .
C18 N1 C14 C1 -178.9(3) .
Cu1 N1 C14 C1 11.2(4) .
C2 C1 C14 N1 -149.3(4) .
P1 C1 C14 N1 26.4(4) .
C2 C1 C14 C15 30.5(7) .
P1 C1 C14 C15 -153.9(3) .
N1 C14 C15 C16 -1.4(6) .
C1 C14 C15 C16 178.9(4) .
C14 C15 C16 C17 0.5(6) .
C15 C16 C17 C18 0.3(7) .
C14 N1 C18 C17 -0.6(6) .
Cu1 N1 C18 C17 168.6(3) .
C16 C17 C18 N1 -0.3(7) .
C8 P1 C19 C20 -11.8(4) .
C1 P1 C19 C20 81.2(3) .
Cu2 P1 C19 C20 -112.2(3) .
Cu1 P1 C19 C20 175.5(3) .
C8 P1 C19 C24 172.2(3) .
C1 P1 C19 C24 -94.8(3) .
Cu2 P1 C19 C24 71.7(3) .
Cu1 P1 C19 C24 -0.5(3) .
C24 C19 C20 C21 -0.9(6) .
P1 C19 C20 C21 -176.9(3) .
C19 C20 C21 C22 1.0(6) .
C20 C21 C22 C23 -0.4(7) .
C21 C22 C23 C24 -0.2(6) .
C22 C23 C24 C19 0.2(6) .
C20 C19 C24 C23 0.3(6) .
P1 C19 C24 C23 176.5(3) .
C49 P2 C31 C32 -107.3(4) .
C38 P2 C31 C32 -2.6(4) .
Cu1 P2 C31 C32 122.7(3) .
C49 P2 C31 C44 71.6(5) .
C38 P2 C31 C44 176.3(4) .
Cu1 P2 C31 C44 -58.4(4) .
C44 C31 C32 C37 -176.2(5) .
P2 C31 C32 C37 2.7(6) .
C44 C31 C32 C33 6.2(9) .
P2 C31 C32 C33 -174.9(5) .
C31 C32 C33 C34A 168.6(9) .
C37 C32 C33 C34A -8.9(11) .
C32 C33 C34A C35A 41(2) .
C33 C34A C35A C36 -55(3) .
C34A C35A C36 C37 36(2) .
C31 C32 C37 C38 -1.2(7) .
C33 C32 C37 C38 176.4(6) .
C31 C32 C37 C36 175.5(5) .
C33 C32 C37 C36 -6.9(8) .
C35A C36 C37 C38 171.4(11) .
C35A C36 C37 C32 -4.8(13) .
C32 C37 C38 C39 177.7(5) .
C36 C37 C38 C39 1.4(10) .
C32 C37 C38 P2 -0.9(6) .
C36 C37 C38 P2 -177.3(5) .
C31 P2 C38 C37 2.1(4) .
C49 P2 C38 C37 105.2(4) .
Cu1 P2 C38 C37 -116.4(4) .
C31 P2 C38 C39 -176.8(4) .
C49 P2 C38 C39 -73.6(4) .
Cu1 P2 C38 C39 64.8(4) .
C43 N4 C39 C40 1.8(8) .
C43 N4 C39 C38 179.8(5) .
C37 C38 C39 C40 -4.3(9) .
P2 C38 C39 C40 174.2(5) .
C37 C38 C39 N4 178.0(5) .
P2 C38 C39 N4 -3.5(6) .
N4 C39 C40 C41 -1.8(9) .
C38 C39 C40 C41 -179.4(6) .
C39 C40 C41 C42 2.3(11) .
C40 C41 C42 C43 -2.8(10) .
C41 C42 C43 N4 3.1(11) .
C39 N4 C43 C42 -2.7(10) .
C48 N3 C44 C45 -0.6(11) .
Cu2 N3 C44 C45 -167.1(6) .
C48 N3 C44 C31 -175.7(7) .
Cu2 N3 C44 C31 17.9(8) .
C32 C31 C44 N3 -124.9(6) .
P2 C31 C44 N3 56.4(7) .
C32 C31 C44 C45 60.2(9) .
P2 C31 C44 C45 -118.5(7) .
N3 C44 C45 C46 4.5(15) .
C31 C44 C45 C46 179.4(11) .
C44 C45 C46 C47 -9(2) .
C45 C46 C47 C48 10(2) .
C44 N3 C48 C47 1.8(16) .
Cu2 N3 C48 C47 168.9(11) .
C46 C47 C48 N3 -6(2) .
C31 P2 C49 C54 -143.7(4) .
C38 P2 C49 C54 121.6(5) .
Cu1 P2 C49 C54 -17.8(5) .
C31 P2 C49 C50 36.5(5) .
C38 P2 C49 C50 -58.2(5) .
Cu1 P2 C49 C50 162.4(4) .
C54 C49 C50 C51 1.1(9) .
P2 C49 C50 C51 -179.1(5) .
C49 C50 C51 C52 -1.3(10) .
C50 C51 C52 C53 -0.3(10) .
C51 C52 C53 C54 2.0(9) .
C50 C49 C54 C53 0.6(8) .
P2 C49 C54 C53 -179.2(4) .
C52 C53 C54 C49 -2.1(9) .
F3 P3 F6 F7 -72(3) .
F1 P3 F6 F7 155.2(15) .
F2 P3 F6 F7 -122.0(15) .
F4 P3 F6 F7 -30.1(15) .
F5 P3 F6 F7 58.7(15) .
F3 P3 F6 P4 -158.1(14) .
F1 P3 F6 P4 69.4(11) .
F2 P3 F6 P4 152.1(10) .
F4 P3 F6 P4 -115.9(10) .
F5 P3 F6 P4 -27.2(10) .
F11 P4 F6 F7 -34.5(11) .
F12 P4 F6 F7 104.0(11) .
F9 P4 F6 F7 -94.7(12) .
F8 P4 F6 F7 -165.4(13) .
F10 P4 F6 F7 -168.1(10) .
F11 P4 F6 P3 91.2(12) .
F12 P4 F6 P3 -130.3(12) .
F9 P4 F6 P3 31.0(13) .
F7 P4 F6 P3 125.7(16) .
F8 P4 F6 P3 -39.8(13) .
F10 P4 F6 P3 -42.4(13) .
P3 F6 F7 P4 -126.8(12) .
F11 P4 F7 F6 154.2(8) .
F12 P4 F7 F6 -73.3(11) .
F9 P4 F7 F6 89.6(12) .
F8 P4 F7 F6 14.0(12) .
F10 P4 F7 F6 25(2) .
F12 P4 F9 F11 -142(3) .
F7 P4 F9 F11 105.3(7) .
F8 P4 F9 F11 -157.3(10) .
F10 P4 F9 F11 -94.8(7) .
F6 P4 F9 F11 134.7(5) .
F12 P4 F11 F9 165.0(11) .
F7 P4 F11 F9 -91.3(10) .
F8 P4 F11 F9 30.2(14) .
F10 P4 F11 F9 72.2(9) .
F6 P4 F11 F9 -74.5(10) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.010 0.250 -0.240 1368 599 ' '
2 -0.044 0.750 0.206 1368 599 ' '
