#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:48:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180016 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031045.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_7031045
loop_
_publ_author_name
'Rahanyan, Nelli'
'Duttwyler, Simon'
'Linden, Anthony'
'Baldridge, Kim K.'
'Siegel, Jay S.'
_publ_section_title
;
 Cu(i) and Ag(i) complexes of 7,10-bis-N-heterocycle-diazafluoranthenes:
 programmed molecular grids?
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11027
_journal_page_last               11038
_journal_paper_doi               10.1039/c4dt01460j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C112 H104 Cu4 N16 S8 4+, 4(F6 P -), 2(C H Cl3), 2(C3 H6 O)'
_chemical_formula_sum            'C120 H118 Cl6 Cu4 F24 N16 O2 P4 S8'
_chemical_formula_weight         3119.57
_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_creation_date             23-Feb-2012
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2051(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8533(2)
_cell_length_b                   42.4657(4)
_cell_length_c                   23.1133(3)
_cell_measurement_reflns_used    17594
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      27.3312
_cell_measurement_theta_min      1.9873
_cell_volume                     14518.7(3)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_data_collection
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57097
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             6352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' See _refine_special_details'
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         15081
_refine_ls_number_restraints     1518
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2934
_refine_ls_wR_factor_ref         0.3243
_reflns_number_gt                9224
_reflns_number_total             15081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01460j1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 7031040--7031051.cif.'
_cod_database_code               7031045
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 -0.03596(4) 0.410015(14) 0.12002(3) 0.0437(2) Uani 1 1 d . . .
Cu2 Cu -0.10534(5) 0.363124(15) 0.22874(3) 0.0518(2) Uani 1 1 d . . .
S1 S -0.25942(10) 0.38528(4) 0.34689(8) 0.0604(4) Uani 1 1 d . . .
S2 S -0.02463(12) 0.51303(3) 0.14708(6) 0.0568(4) Uani 1 1 d . C .
N1 N -0.0860(3) 0.42751(9) 0.19702(18) 0.0426(10) Uani 1 1 d . C .
N2 N -0.1119(3) 0.40861(9) 0.23950(18) 0.0407(9) Uani 1 1 d . C .
N3 N -0.0941(3) 0.39663(9) 0.37972(17) 0.0393(9) Uani 1 1 d . . .
N4 N -0.0395(3) 0.45746(10) 0.10490(18) 0.0496(11) Uani 1 1 d . C .
C1 C -0.1412(3) 0.42164(11) 0.2869(2) 0.0390(11) Uani 1 1 d . . .
C2 C -0.1599(3) 0.45380(11) 0.2899(2) 0.0410(11) Uani 1 1 d . C .
C3 C -0.1421(4) 0.47335(12) 0.2434(2) 0.0457(12) Uani 1 1 d . . .
C4 C -0.1000(3) 0.45922(11) 0.1991(2) 0.0411(11) Uani 1 1 d . C .
C5 C -0.2004(4) 0.47244(12) 0.3349(2) 0.0468(12) Uani 1 1 d . . .
C6 C -0.2270(4) 0.46652(13) 0.3885(3) 0.0531(14) Uani 1 1 d . C .
H6 H -0.2212 0.4459 0.4043 0.064 Uiso 1 1 calc R . .
C7 C -0.2635(4) 0.49106(14) 0.4211(3) 0.0578(15) Uani 1 1 d . . .
C8 C -0.2692(5) 0.52103(16) 0.3964(3) 0.0720(19) Uani 1 1 d . C .
H8 H -0.2921 0.5377 0.4182 0.086 Uiso 1 1 calc R . .
C9 C -0.2429(5) 0.52761(15) 0.3413(3) 0.0705(19) Uani 1 1 d . . .
C10 C -0.2451(6) 0.55742(16) 0.3121(3) 0.086(2) Uani 1 1 d . C .
H10 H -0.2674 0.5754 0.3307 0.103 Uiso 1 1 calc R . .
C11 C -0.2149(6) 0.56058(14) 0.2564(3) 0.081(2) Uani 1 1 d . . .
C12 C -0.1825(5) 0.53435(13) 0.2290(3) 0.0646(17) Uani 1 1 d . C .
H12 H -0.1648 0.5365 0.1907 0.078 Uiso 1 1 calc R . .
C13 C -0.1753(4) 0.50507(12) 0.2559(2) 0.0517(14) Uani 1 1 d . C .
C14 C -0.2064(4) 0.50298(13) 0.3119(3) 0.0541(14) Uani 1 1 d . C .
C15 C -0.1554(3) 0.40095(11) 0.3366(2) 0.0392(11) Uani 1 1 d . C .
C16 C -0.2160(5) 0.37157(13) 0.4123(3) 0.0603(16) Uani 1 1 d . . .
H16 H -0.2495 0.3597 0.4379 0.072 Uiso 1 1 calc R . .
C17 C -0.1273(4) 0.37950(13) 0.4239(2) 0.0534(14) Uani 1 1 d . . .
H17 H -0.0921 0.3738 0.4587 0.064 Uiso 1 1 calc R . .
C18 C -0.0601(4) 0.47486(11) 0.1498(2) 0.0441(12) Uani 1 1 d . . .
C19 C 0.0198(4) 0.50587(14) 0.0826(3) 0.0589(15) Uani 1 1 d . . .
H19 H 0.0500 0.5210 0.0610 0.071 Uiso 1 1 calc R C .
C20 C 0.0055(4) 0.47545(13) 0.0671(3) 0.0556(14) Uani 1 1 d . C .
H20 H 0.0252 0.4670 0.0323 0.067 Uiso 1 1 calc R . .
C21 C -0.2911(4) 0.48455(15) 0.4818(3) 0.0735(19) Uani 1 1 d D A .
C22 C -0.2864(8) 0.44968(18) 0.4993(5) 0.104(3) Uani 0.672(8) 1 d PDU A 1
H221 H -0.3397 0.4386 0.4813 0.157 Uiso 0.672(8) 1 calc PR A 1
H222 H -0.2848 0.4479 0.5417 0.157 Uiso 0.672(8) 1 calc PR A 1
H223 H -0.2317 0.4402 0.4861 0.157 Uiso 0.672(8) 1 calc PR A 1
C23 C -0.2269(7) 0.5033(3) 0.5250(5) 0.105(3) Uani 0.672(8) 1 d PDU A 1
H231 H -0.1646 0.5008 0.5149 0.158 Uiso 0.672(8) 1 calc PR A 1
H232 H -0.2318 0.4954 0.5644 0.158 Uiso 0.672(8) 1 calc PR A 1
H233 H -0.2435 0.5256 0.5231 0.158 Uiso 0.672(8) 1 calc PR A 1
C24 C -0.3879(5) 0.4966(3) 0.4851(5) 0.104(3) Uani 0.672(8) 1 d PDU A 1
H241 H -0.3886 0.5196 0.4822 0.157 Uiso 0.672(8) 1 calc PR A 1
H242 H -0.4094 0.4902 0.5222 0.157 Uiso 0.672(8) 1 calc PR A 1
H243 H -0.4274 0.4876 0.4530 0.157 Uiso 0.672(8) 1 calc PR A 1
C26 C -0.1165(7) 0.6035(2) 0.2250(6) 0.135(6) Uani 0.890(18) 1 d PDU B 1
H261 H -0.0943 0.6121 0.2630 0.203 Uiso 0.890(18) 1 calc PR B 1
H262 H -0.1134 0.6197 0.1952 0.203 Uiso 0.890(18) 1 calc PR B 1
H263 H -0.0790 0.5854 0.2159 0.203 Uiso 0.890(18) 1 calc PR B 1
C27 C -0.2583(11) 0.5886(2) 0.1645(4) 0.231(12) Uani 0.890(18) 1 d PDU B 1
H271 H -0.3241 0.5872 0.1649 0.347 Uiso 0.890(18) 1 calc PR B 1
H272 H -0.2354 0.5693 0.1478 0.347 Uiso 0.890(18) 1 calc PR B 1
H273 H -0.2432 0.6068 0.1410 0.347 Uiso 0.890(18) 1 calc PR B 1
C28 C -0.2668(9) 0.6178(2) 0.2579(5) 0.156(7) Uani 0.890(18) 1 d PDU B 1
H281 H -0.3300 0.6113 0.2584 0.234 Uiso 0.890(18) 1 calc PR B 1
H282 H -0.2641 0.6379 0.2373 0.234 Uiso 0.890(18) 1 calc PR B 1
H283 H -0.2395 0.6202 0.2978 0.234 Uiso 0.890(18) 1 calc PR B 1
C22A C -0.3696(10) 0.4609(4) 0.4742(10) 0.105(3) Uani 0.328(8) 1 d PDU A 2
H224 H -0.4272 0.4722 0.4735 0.157 Uiso 0.328(8) 1 calc PR A 2
H225 H -0.3648 0.4460 0.5066 0.157 Uiso 0.328(8) 1 calc PR A 2
H226 H -0.3669 0.4495 0.4375 0.157 Uiso 0.328(8) 1 calc PR A 2
C23A C -0.2143(10) 0.4704(5) 0.5222(8) 0.104(3) Uani 0.328(8) 1 d PDU A 2
H234 H -0.1859 0.4532 0.5021 0.156 Uiso 0.328(8) 1 calc PR A 2
H235 H -0.2386 0.4621 0.5572 0.156 Uiso 0.328(8) 1 calc PR A 2
H236 H -0.1692 0.4866 0.5331 0.156 Uiso 0.328(8) 1 calc PR A 2
C24A C -0.3247(14) 0.5148(3) 0.5093(9) 0.106(3) Uani 0.328(8) 1 d PDU A 2
H244 H -0.2743 0.5296 0.5164 0.159 Uiso 0.328(8) 1 calc PR A 2
H245 H -0.3490 0.5097 0.5462 0.159 Uiso 0.328(8) 1 calc PR A 2
H246 H -0.3723 0.5244 0.4829 0.159 Uiso 0.328(8) 1 calc PR A 2
C26A C -0.142(4) 0.6154(13) 0.253(3) 0.135(6) Uani 0.110(18) 1 d PDU B 2
H264 H -0.1678 0.6298 0.2798 0.202 Uiso 0.110(18) 1 calc PR B 2
H265 H -0.1178 0.6275 0.2214 0.202 Uiso 0.110(18) 1 calc PR B 2
H266 H -0.0925 0.6033 0.2735 0.202 Uiso 0.110(18) 1 calc PR B 2
C27A C -0.201(6) 0.5871(19) 0.1625(10) 0.231(12) Uani 0.110(18) 1 d PDU B 2
H274 H -0.2604 0.5853 0.1401 0.347 Uiso 0.110(18) 1 calc PR B 2
H275 H -0.1671 0.5676 0.1586 0.347 Uiso 0.110(18) 1 calc PR B 2
H276 H -0.1680 0.6048 0.1477 0.347 Uiso 0.110(18) 1 calc PR B 2
C28A C -0.308(2) 0.6076(16) 0.231(4) 0.156(8) Uani 0.110(18) 1 d PDU B 2
H284 H -0.3553 0.5929 0.2162 0.235 Uiso 0.110(18) 1 calc PR B 2
H285 H -0.3128 0.6271 0.2081 0.235 Uiso 0.110(18) 1 calc PR B 2
H286 H -0.3155 0.6126 0.2718 0.235 Uiso 0.110(18) 1 calc PR B 2
C25 C -0.2149(6) 0.59268(14) 0.2267(3) 0.113(4) Uani 1 1 d D B .
S3 S -0.2465(2) 0.33787(7) 0.06638(15) 0.0688(8) Uani 0.582(2) 1 d PDU C 1
S4 S 0.2761(2) 0.29276(7) 0.18047(15) 0.0645(7) Uani 0.582(2) 1 d PDU C 1
N5 N -0.0341(6) 0.3473(2) 0.1698(3) 0.0448(12) Uani 0.582(2) 1 d PDU C 1
N6 N 0.0476(5) 0.3385(2) 0.1929(3) 0.0425(12) Uani 0.582(2) 1 d PDU . 1
N7 N -0.1400(5) 0.38347(16) 0.0869(5) 0.0497(14) Uani 0.582(2) 1 d PDU C 1
N8 N 0.2051(5) 0.3303(2) 0.2498(4) 0.0491(14) Uani 0.582(2) 1 d PDU . 1
C29 C -0.0684(7) 0.33638(18) 0.1166(3) 0.0461(12) Uani 0.582(2) 1 d PDU C 1
C30 C -0.1444(6) 0.3547(2) 0.0915(4) 0.0498(14) Uani 0.582(2) 1 d PDU C 1
C31 C -0.2853(7) 0.3748(3) 0.0508(5) 0.0640(15) Uani 0.582(2) 1 d PDU C 1
H31 H -0.3444 0.3795 0.0337 0.077 Uiso 0.582(2) 1 calc PR C 1
C32 C -0.2219(6) 0.3963(3) 0.0655(5) 0.0591(17) Uani 0.582(2) 1 d PDU C 1
H32 H -0.2320 0.4183 0.0617 0.071 Uiso 0.582(2) 1 calc PR C 1
C33 C 0.0940(7) 0.31423(18) 0.1717(4) 0.0443(12) Uani 0.582(2) 1 d PDU C 1
C34 C 0.1841(6) 0.3128(2) 0.2029(5) 0.0468(14) Uani 0.582(2) 1 d PDU C 1
C35 C 0.3407(7) 0.3075(3) 0.2361(6) 0.0616(15) Uani 0.582(2) 1 d PDU C 1
H35 H 0.4030 0.3027 0.2441 0.074 Uiso 0.582(2) 1 calc PR C 1
C36 C 0.2943(6) 0.3276(2) 0.2695(5) 0.0555(14) Uani 0.582(2) 1 d PDU C 1
H36 H 0.3214 0.3385 0.3026 0.067 Uiso 0.582(2) 1 calc PR C 1
C37 C -0.0222(8) 0.31093(18) 0.0929(3) 0.0505(12) Uani 0.582(2) 1 d PDU C 1
C38 C 0.0577(8) 0.29798(17) 0.1233(4) 0.0483(13) Uani 0.582(2) 1 d PDU C 1
C39 C 0.0795(8) 0.26830(18) 0.0937(4) 0.0571(12) Uani 0.582(2) 1 d PDU C 1
C40 C 0.1398(9) 0.24362(19) 0.1045(4) 0.0651(15) Uani 0.582(2) 1 d PDU C 1
H40 H 0.1832 0.2441 0.1374 0.078 Uiso 0.582(2) 1 calc PR C 1
C41 C 0.1361(8) 0.2176(2) 0.0658(5) 0.0761(15) Uani 0.582(2) 1 d PDU C 1
C42 C 0.0736(9) 0.2174(2) 0.0184(4) 0.0734(17) Uani 0.582(2) 1 d PDU C 1
H42 H 0.0723 0.1996 -0.0065 0.088 Uiso 0.582(2) 1 calc PR C 1
C43 C 0.0115(9) 0.2417(2) 0.0040(4) 0.0725(15) Uani 0.582(2) 1 d PDU C 1
C44 C -0.0539(9) 0.2450(2) -0.0430(5) 0.0780(17) Uani 0.582(2) 1 d PDU C 1
H44 H -0.0571 0.2291 -0.0719 0.094 Uiso 0.582(2) 1 calc PR C 1
C45 C -0.1138(9) 0.2695(2) -0.0507(5) 0.0803(17) Uani 0.582(2) 1 d PDU C 1
C46 C -0.1072(9) 0.2946(2) -0.0087(4) 0.0671(17) Uani 0.582(2) 1 d PDU C 1
H46 H -0.1453 0.3126 -0.0137 0.081 Uiso 0.582(2) 1 calc PR C 1
C47 C -0.0435(9) 0.29204(19) 0.0398(4) 0.0601(14) Uani 0.582(2) 1 d PDU C 1
C48 C 0.0183(8) 0.26699(19) 0.0453(4) 0.0615(14) Uani 0.582(2) 1 d PDU C 1
C49 C 0.1946(6) 0.18848(18) 0.0815(3) 0.0944(19) Uani 0.582(2) 1 d PDU C 1
C50 C 0.2616(8) 0.1924(3) 0.1355(4) 0.095(2) Uani 0.582(2) 1 d PDU C 1
H501 H 0.2619 0.2144 0.1482 0.143 Uiso 0.582(2) 1 calc PR C 1
H502 H 0.3223 0.1865 0.1260 0.143 Uiso 0.582(2) 1 calc PR C 1
H503 H 0.2434 0.1789 0.1667 0.143 Uiso 0.582(2) 1 calc PR C 1
C51 C 0.1311(8) 0.1607(2) 0.0915(5) 0.105(3) Uani 0.582(2) 1 d PDU C 1
H511 H 0.0820 0.1601 0.0602 0.158 Uiso 0.582(2) 1 calc PR C 1
H512 H 0.1057 0.1634 0.1289 0.158 Uiso 0.582(2) 1 calc PR C 1
H513 H 0.1653 0.1410 0.0918 0.158 Uiso 0.582(2) 1 calc PR C 1
C52 C 0.2474(9) 0.1807(3) 0.0291(4) 0.104(2) Uani 0.582(2) 1 d PDU C 1
H521 H 0.2050 0.1744 -0.0038 0.155 Uiso 0.582(2) 1 calc PR C 1
H522 H 0.2896 0.1634 0.0393 0.155 Uiso 0.582(2) 1 calc PR C 1
H523 H 0.2812 0.1993 0.0185 0.155 Uiso 0.582(2) 1 calc PR C 1
C53 C -0.1818(6) 0.27320(17) -0.1023(3) 0.0900(18) Uani 0.582(2) 1 d PDU C 1
C54 C -0.1699(9) 0.30512(19) -0.1317(5) 0.092(2) Uani 0.582(2) 1 d PDU C 1
H541 H -0.1589 0.3215 -0.1019 0.138 Uiso 0.582(2) 1 calc PR C 1
H542 H -0.2248 0.3102 -0.1567 0.138 Uiso 0.582(2) 1 calc PR C 1
H543 H -0.1183 0.3041 -0.1552 0.138 Uiso 0.582(2) 1 calc PR C 1
C55 C -0.1730(9) 0.2469(2) -0.1469(4) 0.093(2) Uani 0.582(2) 1 d PDU C 1
H551 H -0.1100 0.2454 -0.1560 0.139 Uiso 0.582(2) 1 calc PR C 1
H552 H -0.2119 0.2516 -0.1824 0.139 Uiso 0.582(2) 1 calc PR C 1
H553 H -0.1916 0.2268 -0.1307 0.139 Uiso 0.582(2) 1 calc PR C 1
C56 C -0.2763(7) 0.2717(3) -0.0806(5) 0.101(3) Uani 0.582(2) 1 d PDU C 1
H561 H -0.2831 0.2519 -0.0598 0.151 Uiso 0.582(2) 1 calc PR C 1
H562 H -0.3221 0.2729 -0.1138 0.151 Uiso 0.582(2) 1 calc PR C 1
H563 H -0.2841 0.2894 -0.0544 0.151 Uiso 0.582(2) 1 calc PR C 1
S3A S -0.1964(3) 0.32437(11) 0.0536(2) 0.0738(11) Uani 0.418(2) 1 d PDU C 2
S4A S 0.3094(3) 0.29979(11) 0.2174(2) 0.0683(11) Uani 0.418(2) 1 d PDU C 2
N5A N -0.0134(7) 0.3434(3) 0.1721(4) 0.0450(13) Uani 0.418(2) 1 d PDU C 2
N6A N 0.0641(7) 0.3372(3) 0.2040(5) 0.0448(13) Uani 0.418(2) 1 d PDU . 2
N7A N -0.1207(7) 0.37557(17) 0.0834(7) 0.0507(17) Uani 0.418(2) 1 d PDU C 2
N8A N 0.2111(5) 0.3356(3) 0.2745(5) 0.0522(16) Uani 0.418(2) 1 d PDU . 2
C29A C -0.0286(8) 0.3332(2) 0.1159(4) 0.0471(13) Uani 0.418(2) 1 d PDU C 2
C30A C -0.1092(8) 0.3470(2) 0.0859(4) 0.0478(15) Uani 0.418(2) 1 d PDU C 2
C31A C -0.2521(8) 0.3584(3) 0.0357(7) 0.0667(16) Uani 0.418(2) 1 d PDU C 2
H31A H -0.3104 0.3595 0.0151 0.080 Uiso 0.418(2) 1 calc PR C 2
C32A C -0.2033(8) 0.3833(3) 0.0544(6) 0.0574(15) Uani 0.418(2) 1 d PDU C 2
H32A H -0.2233 0.4044 0.0484 0.069 Uiso 0.418(2) 1 calc PR C 2
C33A C 0.1261(7) 0.3168(3) 0.1864(5) 0.0466(13) Uani 0.418(2) 1 d PDU C 2
C34A C 0.2069(7) 0.3174(3) 0.2278(6) 0.0494(15) Uani 0.418(2) 1 d PDU C 2
C35A C 0.3563(7) 0.3179(3) 0.2760(7) 0.0613(16) Uani 0.418(2) 1 d PDU C 2
H35A H 0.4184 0.3159 0.2895 0.074 Uiso 0.418(2) 1 calc PR C 2
C36A C 0.2958(7) 0.3360(3) 0.3032(6) 0.0556(18) Uani 0.418(2) 1 d PDU C 2
H36A H 0.3112 0.3475 0.3379 0.067 Uiso 0.418(2) 1 calc PR C 2
C37A C 0.0321(9) 0.3104(3) 0.0970(4) 0.0507(14) Uani 0.418(2) 1 d PDU C 2
C38A C 0.1073(9) 0.3000(2) 0.1356(4) 0.0513(13) Uani 0.418(2) 1 d PDU C 2
C39A C 0.1525(10) 0.2739(3) 0.1067(4) 0.0601(15) Uani 0.418(2) 1 d PDU C 2
C40A C 0.2172(10) 0.2515(3) 0.1237(5) 0.0666(18) Uani 0.418(2) 1 d PDU C 2
H40A H 0.2460 0.2515 0.1621 0.080 Uiso 0.418(2) 1 calc PR C 2
C41A C 0.2399(9) 0.2284(3) 0.0829(5) 0.0793(18) Uani 0.418(2) 1 d PDU C 2
C42A C 0.1912(11) 0.2268(3) 0.0299(5) 0.0780(19) Uani 0.418(2) 1 d PDU C 2
H42A H 0.2037 0.2099 0.0049 0.094 Uiso 0.418(2) 1 calc PR C 2
C43A C 0.1240(11) 0.2484(3) 0.0097(5) 0.0735(16) Uani 0.418(2) 1 d PDU C 2
C44A C 0.0696(11) 0.2498(3) -0.0427(5) 0.0773(19) Uani 0.418(2) 1 d PDU C 2
H44A H 0.0777 0.2339 -0.0707 0.093 Uiso 0.418(2) 1 calc PR C 2
C45A C 0.0055(11) 0.2724(3) -0.0569(5) 0.0795(17) Uani 0.418(2) 1 d PDU C 2
C46A C -0.0167(10) 0.2939(3) -0.0124(4) 0.0659(16) Uani 0.418(2) 1 d PDU C 2
H46A H -0.0639 0.3088 -0.0198 0.079 Uiso 0.418(2) 1 calc PR C 2
C47A C 0.0330(10) 0.2924(3) 0.0424(4) 0.0581(13) Uani 0.418(2) 1 d PDU C 2
C48A C 0.1054(10) 0.2713(3) 0.0528(4) 0.0623(15) Uani 0.418(2) 1 d PDU C 2
C49A C 0.3129(7) 0.2040(2) 0.1021(4) 0.094(2) Uani 0.418(2) 1 d PDU C 2
C50A C 0.2840(12) 0.1798(3) 0.1461(6) 0.099(3) Uani 0.418(2) 1 d PDU C 2
H504 H 0.2191 0.1819 0.1500 0.148 Uiso 0.418(2) 1 calc PR C 2
H505 H 0.3179 0.1834 0.1840 0.148 Uiso 0.418(2) 1 calc PR C 2
H506 H 0.2966 0.1585 0.1326 0.148 Uiso 0.418(2) 1 calc PR C 2
C51A C 0.3964(9) 0.2218(3) 0.1297(7) 0.101(3) Uani 0.418(2) 1 d PDU C 2
H514 H 0.3769 0.2405 0.1501 0.151 Uiso 0.418(2) 1 calc PR C 2
H515 H 0.4343 0.2283 0.0992 0.151 Uiso 0.418(2) 1 calc PR C 2
H516 H 0.4312 0.2080 0.1573 0.151 Uiso 0.418(2) 1 calc PR C 2
C52A C 0.3390(12) 0.1867(3) 0.0479(5) 0.101(3) Uani 0.418(2) 1 d PDU C 2
H524 H 0.3265 0.1641 0.0517 0.151 Uiso 0.418(2) 1 calc PR C 2
H525 H 0.4036 0.1897 0.0440 0.151 Uiso 0.418(2) 1 calc PR C 2
H526 H 0.3037 0.1950 0.0135 0.151 Uiso 0.418(2) 1 calc PR C 2
C53A C -0.0506(7) 0.2735(2) -0.1143(4) 0.092(2) Uani 0.418(2) 1 d PDU C 2
C54A C -0.0640(12) 0.3076(2) -0.1349(6) 0.097(3) Uani 0.418(2) 1 d PDU C 2
H544 H -0.0171 0.3131 -0.1604 0.145 Uiso 0.418(2) 1 calc PR C 2
H545 H -0.0596 0.3218 -0.1013 0.145 Uiso 0.418(2) 1 calc PR C 2
H546 H -0.1237 0.3098 -0.1563 0.145 Uiso 0.418(2) 1 calc PR C 2
C55A C -0.0063(10) 0.2547(3) -0.1608(5) 0.095(3) Uani 0.418(2) 1 d PDU C 2
H554 H 0.0588 0.2590 -0.1577 0.143 Uiso 0.418(2) 1 calc PR C 2
H555 H -0.0331 0.2609 -0.1994 0.143 Uiso 0.418(2) 1 calc PR C 2
H556 H -0.0162 0.2321 -0.1550 0.143 Uiso 0.418(2) 1 calc PR C 2
C56A C -0.1429(9) 0.2590(3) -0.1056(7) 0.0922(19) Uani 0.418(2) 1 d PDU C 2
H564 H -0.1401 0.2361 -0.1112 0.138 Uiso 0.418(2) 1 calc PR C 2
H565 H -0.1889 0.2680 -0.1339 0.138 Uiso 0.418(2) 1 calc PR C 2
H566 H -0.1586 0.2635 -0.0662 0.138 Uiso 0.418(2) 1 calc PR C 2
P1 P 0.5107(2) 0.34749(9) 0.38057(19) 0.1344(12) Uani 1 1 d . . .
F1 F 0.4228(4) 0.36696(17) 0.3651(5) 0.177(3) Uani 1 1 d . . .
F2 F 0.5471(7) 0.3550(3) 0.3244(5) 0.235(5) Uani 1 1 d . . .
F3 F 0.5968(4) 0.32951(14) 0.4033(3) 0.1228(19) Uani 1 1 d . . .
F4 F 0.5186(5) 0.34822(15) 0.4371(3) 0.130(2) Uani 1 1 d . . .
F5 F 0.5668(5) 0.37850(15) 0.4103(5) 0.177(3) Uani 1 1 d . . .
F6 F 0.4625(5) 0.3208(2) 0.3767(10) 0.471(17) Uani 1 1 d . . .
P2 P -0.0481(2) 0.60150(5) 0.42778(8) 0.0922(8) Uani 1 1 d . . .
F7 F -0.0879(6) 0.57701(11) 0.4692(3) 0.154(3) Uani 1 1 d . . .
F8 F 0.0475(6) 0.5890(2) 0.4515(4) 0.214(5) Uani 1 1 d . . .
F9 F -0.0039(9) 0.62412(17) 0.3874(3) 0.223(5) Uani 1 1 d . . .
F10 F -0.1404(7) 0.61339(17) 0.4058(4) 0.203(5) Uani 1 1 d . . .
F11 F -0.0486(4) 0.57521(10) 0.37892(19) 0.1101(18) Uani 1 1 d . . .
F12 F -0.0440(5) 0.62800(11) 0.47691(19) 0.121(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 480 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 462 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cl Cl 24 0.1484 0.1585
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Cu Cu 16 0.3201 1.2651
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
F F 96 0.0171 0.0103
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 64 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 8 0.0106 0.0060
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
P P 16 0.1023 0.0942
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
S S 32 0.1246 0.1234
; International Tables for Crystallography (1992). 
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
N7 Cu1 N3 123.2(3) . 2
N7 Cu1 N4 118.8(3) . .
N3 Cu1 N4 106.75(18) 2 .
N3 Cu1 N7A 110.6(3) 2 .
N4 Cu1 N7A 128.6(3) . .
N7 Cu1 N1 101.6(3) . .
N3 Cu1 N1 120.31(16) 2 .
N4 Cu1 N1 78.06(16) . .
N7A Cu1 N1 110.2(5) . .
N5 Cu2 N2 118.3(4) . .
N2 Cu2 N8A 123.2(4) . 2
N2 Cu2 N6A 118.1(5) . 2
N8A Cu2 N6A 83.5(3) 2 2
N5 Cu2 N8 112.1(4) . 2
N2 Cu2 N8 125.2(3) . 2
N2 Cu2 N5A 120.4(5) . .
N8A Cu2 N5A 107.3(6) 2 .
N6A Cu2 N5A 95.4(7) 2 .
N5 Cu2 N6 102.7(4) . 2
N2 Cu2 N6 112.8(3) . 2
N8 Cu2 N6 73.9(3) 2 2
C16 S1 C15 89.0(3) . .
C18 S2 C19 90.5(3) . .
N2 N1 C4 120.4(4) . .
N2 N1 Cu1 123.1(3) . .
C4 N1 Cu1 116.2(3) . .
C1 N2 N1 119.1(4) . .
C1 N2 Cu2 122.6(3) . .
N1 N2 Cu2 118.3(3) . .
C15 N3 C17 111.7(5) . .
C15 N3 Cu1 124.5(3) . 2
C17 N3 Cu1 123.6(4) . 2
C18 N4 C20 110.2(5) . .
C18 N4 Cu1 114.7(3) . .
C20 N4 Cu1 130.4(4) . .
N2 C1 C2 121.9(4) . .
N2 C1 C15 118.2(4) . .
C2 C1 C15 120.0(4) . .
C1 C2 C3 119.2(5) . .
C1 C2 C5 130.9(5) . .
C3 C2 C5 109.8(4) . .
C4 C3 C2 116.1(4) . .
C4 C3 C13 136.3(5) . .
C2 C3 C13 107.5(5) . .
N1 C4 C3 122.3(5) . .
N1 C4 C18 109.9(4) . .
C3 C4 C18 127.7(4) . .
C6 C5 C14 120.2(5) . .
C6 C5 C2 135.5(5) . .
C14 C5 C2 104.2(5) . .
C5 C6 C7 120.3(5) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 117.7(6) . .
C8 C7 C21 122.0(5) . .
C6 C7 C21 120.2(5) . .
C7 C8 C9 123.0(6) . .
C7 C8 H8 118.5 . .
C9 C8 H8 118.5 . .
C14 C9 C8 116.9(6) . .
C14 C9 C10 115.4(6) . .
C8 C9 C10 127.7(6) . .
C11 C10 C9 121.3(6) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C12 C11 C10 119.6(6) . .
C12 C11 C25 119.7(7) . .
C10 C11 C25 120.7(6) . .
C11 C12 C13 121.9(6) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C12 C13 C14 116.6(5) . .
C12 C13 C3 138.1(6) . .
C14 C13 C3 105.3(5) . .
C9 C14 C5 121.8(6) . .
C9 C14 C13 125.2(5) . .
C5 C14 C13 112.9(5) . .
N3 C15 C1 122.7(4) . .
N3 C15 S1 114.5(4) . .
C1 C15 S1 122.1(4) . .
C17 C16 S1 112.0(4) . .
C17 C16 H16 124.0 . .
S1 C16 H16 124.0 . .
C16 C17 N3 112.9(5) . .
C16 C17 H17 123.6 . .
N3 C17 H17 123.6 . .
N4 C18 C4 119.0(4) . .
N4 C18 S2 113.8(4) . .
C4 C18 S2 126.7(4) . .
C20 C19 S2 109.7(5) . .
C20 C19 H19 125.2 . .
S2 C19 H19 125.2 . .
C19 C20 N4 115.8(6) . .
C19 C20 H20 122.1 . .
N4 C20 H20 122.1 . .
C7 C21 C23A 112.6(9) . .
C7 C21 C24 108.5(6) . .
C7 C21 C22 114.1(6) . .
C24 C21 C22 109.2(4) . .
C7 C21 C24A 110.8(10) . .
C23A C21 C24A 109.2(4) . .
C7 C21 C22A 106.1(9) . .
C23A C21 C22A 109.2(4) . .
C24A C21 C22A 108.8(4) . .
C7 C21 C23 107.5(6) . .
C24 C21 C23 108.9(4) . .
C22 C21 C23 108.5(4) . .
C21 C22 H221 109.5 . .
C21 C22 H222 109.5 . .
H221 C22 H222 109.5 . .
C21 C22 H223 109.5 . .
H221 C22 H223 109.5 . .
H222 C22 H223 109.5 . .
C21 C23 H231 109.5 . .
C21 C23 H232 109.5 . .
H231 C23 H232 109.5 . .
C21 C23 H233 109.5 . .
H231 C23 H233 109.5 . .
H232 C23 H233 109.5 . .
C21 C24 H241 109.5 . .
C21 C24 H242 109.5 . .
H241 C24 H242 109.5 . .
C21 C24 H243 109.5 . .
H241 C24 H243 109.5 . .
H242 C24 H243 109.5 . .
C25 C26 H261 109.5 . .
C25 C26 H262 109.5 . .
H261 C26 H262 109.5 . .
C25 C26 H263 109.5 . .
H261 C26 H263 109.5 . .
H262 C26 H263 109.5 . .
C25 C27 H271 109.5 . .
C25 C27 H272 109.5 . .
H271 C27 H272 109.5 . .
C25 C27 H273 109.5 . .
H271 C27 H273 109.5 . .
H272 C27 H273 109.5 . .
C25 C28 H281 109.5 . .
C25 C28 H282 109.5 . .
H281 C28 H282 109.5 . .
C25 C28 H283 109.5 . .
H281 C28 H283 109.5 . .
H282 C28 H283 109.5 . .
C21 C22A H224 109.5 . .
C21 C22A H225 109.5 . .
H224 C22A H225 109.5 . .
C21 C22A H226 109.5 . .
H224 C22A H226 109.5 . .
H225 C22A H226 109.5 . .
C21 C23A H234 109.5 . .
C21 C23A H235 109.5 . .
H234 C23A H235 109.5 . .
C21 C23A H236 109.5 . .
H234 C23A H236 109.5 . .
H235 C23A H236 109.5 . .
C21 C24A H244 109.5 . .
C21 C24A H245 109.5 . .
H244 C24A H245 109.5 . .
C21 C24A H246 109.5 . .
H244 C24A H246 109.5 . .
H245 C24A H246 109.5 . .
C25 C26A H264 109.5 . .
C25 C26A H265 109.5 . .
H264 C26A H265 109.5 . .
C25 C26A H266 109.5 . .
H264 C26A H266 109.5 . .
H265 C26A H266 109.5 . .
C25 C27A H274 109.5 . .
C25 C27A H275 109.5 . .
H274 C27A H275 109.5 . .
C25 C27A H276 109.5 . .
H274 C27A H276 109.5 . .
H275 C27A H276 109.5 . .
C25 C28A H284 109.5 . .
C25 C28A H285 109.5 . .
H284 C28A H285 109.5 . .
C25 C28A H286 109.5 . .
H284 C28A H286 109.5 . .
H285 C28A H286 109.5 . .
C11 C25 C27 107.7(6) . .
C11 C25 C28 112.8(6) . .
C27 C25 C28 109.4(3) . .
C11 C25 C26A 114(3) . .
C11 C25 C26 108.5(6) . .
C27 C25 C26 109.3(4) . .
C28 C25 C26 109.0(3) . .
C11 C25 C27A 108(3) . .
C26A C25 C27A 109.0(4) . .
C11 C25 C28A 108(3) . .
C26A C25 C28A 109.0(4) . .
C27A C25 C28A 109.0(4) . .
C31 S3 C30 87.6(4) . .
C35 S4 C34 89.9(6) . .
N6 N5 C29 121.1(6) . .
N6 N5 Cu2 110.7(4) . .
C29 N5 Cu2 124.9(7) . .
N5 N6 C33 122.8(6) . .
N5 N6 Cu2 118.0(4) . 2
C33 N6 Cu2 119.2(6) . 2
C30 N7 C32 111.8(7) . .
C30 N7 Cu1 124.8(6) . .
C32 N7 Cu1 122.5(6) . .
C34 N8 C36 112.0(8) . .
C34 N8 Cu2 116.1(6) . 2
C36 N8 Cu2 130.7(7) . 2
N5 C29 C37 116.9(8) . .
N5 C29 C30 113.0(7) . .
C37 C29 C30 129.9(7) . .
N7 C30 C29 121.6(7) . .
N7 C30 S3 115.8(7) . .
C29 C30 S3 122.6(6) . .
C32 C31 S3 111.1(8) . .
C32 C31 H31 124.4 . .
S3 C31 H31 124.4 . .
C31 C32 N7 113.5(9) . .
C31 C32 H32 123.2 . .
N7 C32 H32 123.2 . .
N6 C33 C38 119.9(9) . .
N6 C33 C34 108.9(7) . .
C38 C33 C34 130.7(8) . .
N8 C34 C33 121.1(7) . .
N8 C34 S4 112.8(8) . .
C33 C34 S4 125.7(8) . .
C36 C35 S4 112.7(8) . .
C36 C35 H35 123.6 . .
S4 C35 H35 123.6 . .
N8 C36 C35 112.6(10) . .
N8 C36 H36 123.7 . .
C35 C36 H36 123.7 . .
C29 C37 C38 120.7(7) . .
C29 C37 C47 131.4(9) . .
C38 C37 C47 107.8(8) . .
C33 C38 C37 116.8(7) . .
C33 C38 C39 135.4(10) . .
C37 C38 C39 107.8(8) . .
C48 C39 C40 118.9(8) . .
C48 C39 C38 104.6(8) . .
C40 C39 C38 136.4(9) . .
C39 C40 C41 119.2(10) . .
C39 C40 H40 120.4 . .
C41 C40 H40 120.4 . .
C42 C41 C40 119.5(9) . .
C42 C41 C49 120.9(7) . .
C40 C41 C49 119.3(8) . .
C41 C42 C43 124.8(8) . .
C41 C42 H42 117.6 . .
C43 C42 H42 117.6 . .
C44 C43 C42 131.0(8) . .
C44 C43 C48 116.2(8) . .
C42 C43 C48 112.7(9) . .
C45 C44 C43 125.1(8) . .
C45 C44 H44 117.4 . .
C43 C44 H44 117.4 . .
C44 C45 C46 118.2(9) . .
C44 C45 C53 124.3(8) . .
C46 C45 C53 117.3(9) . .
C47 C46 C45 118.7(9) . .
C47 C46 H46 120.6 . .
C45 C46 H46 120.6 . .
C48 C47 C46 121.3(7) . .
C48 C47 C37 104.3(8) . .
C46 C47 C37 134.4(9) . .
C39 C48 C47 114.9(7) . .
C39 C48 C43 124.9(8) . .
C47 C48 C43 120.1(9) . .
C50 C49 C41 114.6(7) . .
C50 C49 C52 108.9(4) . .
C41 C49 C52 107.8(7) . .
C50 C49 C51 108.8(4) . .
C41 C49 C51 108.1(6) . .
C52 C49 C51 108.4(4) . .
C49 C50 H501 109.5 . .
C49 C50 H502 109.5 . .
H501 C50 H502 109.5 . .
C49 C50 H503 109.5 . .
H501 C50 H503 109.5 . .
H502 C50 H503 109.5 . .
C49 C51 H511 109.5 . .
C49 C51 H512 109.5 . .
H511 C51 H512 109.5 . .
C49 C51 H513 109.5 . .
H511 C51 H513 109.5 . .
H512 C51 H513 109.5 . .
C49 C52 H521 109.5 . .
C49 C52 H522 109.5 . .
H521 C52 H522 109.5 . .
C49 C52 H523 109.5 . .
H521 C52 H523 109.5 . .
H522 C52 H523 109.5 . .
C45 C53 C54 110.4(7) . .
C45 C53 C55 111.5(7) . .
C54 C53 C55 109.1(4) . .
C45 C53 C56 107.8(8) . .
C54 C53 C56 109.1(4) . .
C55 C53 C56 109.0(4) . .
C53 C54 H541 109.5 . .
C53 C54 H542 109.5 . .
H541 C54 H542 109.5 . .
C53 C54 H543 109.5 . .
H541 C54 H543 109.5 . .
H542 C54 H543 109.5 . .
C53 C55 H551 109.5 . .
C53 C55 H552 109.5 . .
H551 C55 H552 109.5 . .
C53 C55 H553 109.5 . .
H551 C55 H553 109.5 . .
H552 C55 H553 109.5 . .
C53 C56 H561 109.5 . .
C53 C56 H562 109.5 . .
H561 C56 H562 109.5 . .
C53 C56 H563 109.5 . .
H561 C56 H563 109.5 . .
H562 C56 H563 109.5 . .
C31A S3A C30A 87.9(5) . .
C35A S4A C34A 89.8(6) . .
N6A N5A C29A 121.5(7) . .
N6A N5A Cu2 107.7(5) . .
C29A N5A Cu2 130.0(7) . .
N5A N6A C33A 122.3(7) . .
N5A N6A Cu2 121.4(5) . 2
C33A N6A Cu2 115.3(6) . 2
C30A N7A C32A 111.8(7) . .
C30A N7A Cu1 127.3(7) . .
C32A N7A Cu1 120.8(7) . .
C34A N8A C36A 112.1(8) . .
C34A N8A Cu2 109.8(6) . 2
C36A N8A Cu2 135.4(8) . 2
N5A C29A C37A 117.0(8) . .
N5A C29A C30A 112.6(7) . .
C37A C29A C30A 130.3(7) . .
N7A C30A C29A 121.8(7) . .
N7A C30A S3A 115.7(7) . .
C29A C30A S3A 122.5(6) . .
C32A C31A S3A 110.9(8) . .
C32A C31A H31A 124.5 . .
S3A C31A H31A 124.5 . .
C31A C32A N7A 113.6(10) . .
C31A C32A H32A 123.2 . .
N7A C32A H32A 123.2 . .
N6A C33A C38A 119.8(9) . .
N6A C33A C34A 109.3(7) . .
C38A C33A C34A 130.8(8) . .
N8A C34A C33A 121.2(7) . .
N8A C34A S4A 112.8(8) . .
C33A C34A S4A 125.5(8) . .
C36A C35A S4A 112.9(8) . .
C36A C35A H35A 123.6 . .
S4A C35A H35A 123.6 . .
N8A C36A C35A 112.4(10) . .
N8A C36A H36A 123.8 . .
C35A C36A H36A 123.8 . .
C29A C37A C38A 120.0(7) . .
C29A C37A C47A 132.1(9) . .
C38A C37A C47A 107.8(8) . .
C33A C38A C37A 117.1(7) . .
C33A C38A C39A 134.7(10) . .
C37A C38A C39A 107.9(8) . .
C48A C39A C40A 118.9(8) . .
C48A C39A C38A 104.7(8) . .
C40A C39A C38A 135.7(9) . .
C39A C40A C41A 119.2(10) . .
C39A C40A H40A 120.4 . .
C41A C40A H40A 120.4 . .
C42A C41A C40A 119.3(9) . .
C42A C41A C49A 122.0(8) . .
C40A C41A C49A 118.5(8) . .
C41A C42A C43A 124.7(9) . .
C41A C42A H42A 117.7 . .
C43A C42A H42A 117.7 . .
C44A C43A C42A 130.8(9) . .
C44A C43A C48A 116.2(9) . .
C42A C43A C48A 112.8(9) . .
C45A C44A C43A 124.9(9) . .
C45A C44A H44A 117.6 . .
C43A C44A H44A 117.6 . .
C44A C45A C46A 118.2(9) . .
C44A C45A C53A 123.4(8) . .
C46A C45A C53A 117.9(9) . .
C47A C46A C45A 118.8(9) . .
C47A C46A H46A 120.6 . .
C45A C46A H46A 120.6 . .
C48A C47A C46A 120.8(7) . .
C48A C47A C37A 104.5(8) . .
C46A C47A C37A 134.6(9) . .
C39A C48A C47A 114.9(7) . .
C39A C48A C43A 124.6(9) . .
C47A C48A C43A 120.5(9) . .
C41A C49A C52A 108.2(7) . .
C41A C49A C50A 114.2(8) . .
C52A C49A C50A 108.9(4) . .
C41A C49A C51A 108.2(7) . .
C52A C49A C51A 108.6(4) . .
C50A C49A C51A 108.5(4) . .
C49A C50A H504 109.5 . .
C49A C50A H505 109.5 . .
H504 C50A H505 109.5 . .
C49A C50A H506 109.5 . .
H504 C50A H506 109.5 . .
H505 C50A H506 109.5 . .
C49A C51A H514 109.5 . .
C49A C51A H515 109.5 . .
H514 C51A H515 109.5 . .
C49A C51A H516 109.5 . .
H514 C51A H516 109.5 . .
H515 C51A H516 109.5 . .
C49A C52A H524 109.5 . .
C49A C52A H525 109.5 . .
H524 C52A H525 109.5 . .
C49A C52A H526 109.5 . .
H524 C52A H526 109.5 . .
H525 C52A H526 109.5 . .
C45A C53A C56A 107.7(8) . .
C45A C53A C54A 110.5(7) . .
C56A C53A C54A 109.2(4) . .
C45A C53A C55A 111.3(7) . .
C56A C53A C55A 109.1(4) . .
C54A C53A C55A 109.0(4) . .
C53A C54A H544 109.5 . .
C53A C54A H545 109.5 . .
H544 C54A H545 109.5 . .
C53A C54A H546 109.5 . .
H544 C54A H546 109.5 . .
H545 C54A H546 109.5 . .
C53A C55A H554 109.5 . .
C53A C55A H555 109.5 . .
H554 C55A H555 109.5 . .
C53A C55A H556 109.5 . .
H554 C55A H556 109.5 . .
H555 C55A H556 109.5 . .
C53A C56A H564 109.5 . .
C53A C56A H565 109.5 . .
H564 C56A H565 109.5 . .
C53A C56A H566 109.5 . .
H564 C56A H566 109.5 . .
H565 C56A H566 109.5 . .
F4 P1 F6 94.9(11) . .
F4 P1 F2 150.0(7) . .
F6 P1 F2 110.9(13) . .
F4 P1 F3 70.9(4) . .
F6 P1 F3 91.4(5) . .
F2 P1 F3 92.8(5) . .
F4 P1 F1 102.4(6) . .
F6 P1 F1 90.1(5) . .
F2 P1 F1 92.8(5) . .
F3 P1 F1 173.2(6) . .
F4 P1 F5 64.7(5) . .
F6 P1 F5 159.6(11) . .
F2 P1 F5 89.1(6) . .
F3 P1 F5 83.3(4) . .
F1 P1 F5 93.0(5) . .
F10 P2 F9 90.7(6) . .
F10 P2 F7 92.6(6) . .
F9 P2 F7 176.4(6) . .
F10 P2 F8 179.1(7) . .
F9 P2 F8 90.1(7) . .
F7 P2 F8 86.6(6) . .
F10 P2 F11 92.9(3) . .
F9 P2 F11 89.0(3) . .
F7 P2 F11 89.5(3) . .
F8 P2 F11 87.6(3) . .
F10 P2 F12 88.8(3) . .
F9 P2 F12 90.1(3) . .
F7 P2 F12 91.4(3) . .
F8 P2 F12 90.8(4) . .
F11 P2 F12 178.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7 2.008(6) .
Cu1 N3 2.014(4) 2
Cu1 N4 2.045(4) .
Cu1 N7A 2.062(7) .
Cu1 N1 2.124(4) .
Cu2 N5 1.921(7) .
Cu2 N2 1.951(4) .
Cu2 N8A 1.954(7) 2
Cu2 N6A 1.956(7) 2
Cu2 N8 2.126(7) 2
Cu2 N5A 2.146(8) .
Cu2 N6 2.197(6) 2
S1 C16 1.692(7) .
S1 C15 1.718(5) .
S2 C18 1.707(5) .
S2 C19 1.711(7) .
N1 N2 1.351(6) .
N1 C4 1.364(6) .
N2 C1 1.335(6) .
N3 C15 1.301(6) .
N3 C17 1.380(7) .
N4 C18 1.333(7) .
N4 C20 1.378(7) .
C1 C2 1.397(7) .
C1 C15 1.476(7) .
C2 C3 1.403(7) .
C2 C5 1.477(7) .
C3 C4 1.384(7) .
C3 C13 1.472(7) .
C4 C18 1.488(7) .
C5 C6 1.357(8) .
C5 C14 1.401(8) .
C6 C7 1.422(8) .
C6 H6 0.9500 .
C7 C8 1.394(9) .
C7 C21 1.524(9) .
C8 C9 1.394(9) .
C8 H8 0.9500 .
C9 C14 1.385(8) .
C9 C10 1.434(10) .
C10 C11 1.407(11) .
C10 H10 0.9500 .
C11 C12 1.389(8) .
C11 C25 1.527(9) .
C12 C13 1.390(7) .
C12 H12 0.9500 .
C13 C14 1.417(8) .
C16 C17 1.362(9) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C20 1.353(8) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C23A 1.531(5) .
C21 C24 1.533(5) .
C21 C22 1.535(5) .
C21 C24A 1.536(5) .
C21 C22A 1.536(5) .
C21 C23 1.538(5) .
C22 H221 0.9800 .
C22 H222 0.9800 .
C22 H223 0.9800 .
C23 H231 0.9800 .
C23 H232 0.9800 .
C23 H233 0.9800 .
C24 H241 0.9800 .
C24 H242 0.9800 .
C24 H243 0.9800 .
C26 C25 1.534(5) .
C26 H261 0.9800 .
C26 H262 0.9800 .
C26 H263 0.9800 .
C27 C25 1.531(5) .
C27 H271 0.9800 .
C27 H272 0.9800 .
C27 H273 0.9800 .
C28 C25 1.534(5) .
C28 H281 0.9800 .
C28 H282 0.9800 .
C28 H283 0.9800 .
C22A H224 0.9800 .
C22A H225 0.9800 .
C22A H226 0.9800 .
C23A H234 0.9800 .
C23A H235 0.9800 .
C23A H236 0.9800 .
C24A H244 0.9800 .
C24A H245 0.9800 .
C24A H246 0.9800 .
C26A C25 1.534(5) .
C26A H264 0.9800 .
C26A H265 0.9800 .
C26A H266 0.9800 .
C27A C25 1.534(5) .
C27A H274 0.9800 .
C27A H275 0.9800 .
C27A H276 0.9800 .
C28A C25 1.535(5) .
C28A H284 0.9800 .
C28A H285 0.9800 .
C28A H286 0.9800 .
S3 C31 1.698(11) .
S3 C30 1.729(8) .
S4 C35 1.657(12) .
S4 C34 1.729(8) .
N5 N6 1.335(8) .
N5 C29 1.367(8) .
N6 C33 1.355(8) .
N7 C30 1.227(10) .
N7 C32 1.382(10) .
N8 C34 1.326(12) .
N8 C36 1.367(10) .
C29 C37 1.418(12) .
C29 C30 1.450(12) .
C31 C32 1.334(12) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.381(11) .
C33 C34 1.464(13) .
C35 C36 1.376(14) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.433(14) .
C37 C47 1.476(10) .
C38 C39 1.483(10) .
C39 C48 1.378(14) .
C39 C40 1.387(13) .
C40 C41 1.420(12) .
C40 H40 0.9500 .
C41 C42 1.370(14) .
C41 C49 1.535(12) .
C42 C43 1.401(13) .
C42 H42 0.9500 .
C43 C44 1.398(14) .
C43 C48 1.436(11) .
C44 C45 1.369(14) .
C44 H44 0.9500 .
C45 C46 1.438(12) .
C45 C53 1.500(13) .
C46 C47 1.405(13) .
C46 H46 0.9500 .
C47 C48 1.403(13) .
C49 C50 1.533(5) .
C49 C52 1.537(5) .
C49 C51 1.540(5) .
C50 H501 0.9800 .
C50 H502 0.9800 .
C50 H503 0.9800 .
C51 H511 0.9800 .
C51 H512 0.9800 .
C51 H513 0.9800 .
C52 H521 0.9800 .
C52 H522 0.9800 .
C52 H523 0.9800 .
C53 C54 1.534(5) .
C53 C55 1.534(5) .
C53 C56 1.534(5) .
C54 H541 0.9800 .
C54 H542 0.9800 .
C54 H543 0.9800 .
C55 H551 0.9800 .
C55 H552 0.9800 .
C55 H553 0.9800 .
C56 H561 0.9800 .
C56 H562 0.9800 .
C56 H563 0.9800 .
S3A C31A 1.696(12) .
S3A C30A 1.726(8) .
S4A C35A 1.655(12) .
S4A C34A 1.732(8) .
N5A N6A 1.337(8) .
N5A C29A 1.367(8) .
N6A C33A 1.354(8) .
N7A C30A 1.227(10) .
N7A C32A 1.382(10) .
N8A C34A 1.325(12) .
N8A C36A 1.368(10) .
C29A C37A 1.420(12) .
C29A C30A 1.452(12) .
C31A C32A 1.335(12) .
C31A H31A 0.9500 .
C32A H32A 0.9500 .
C33A C38A 1.381(12) .
C33A C34A 1.465(13) .
C35A C36A 1.377(14) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C37A C38A 1.434(14) .
C37A C47A 1.475(10) .
C38A C39A 1.485(10) .
C39A C48A 1.376(14) .
C39A C40A 1.386(13) .
C40A C41A 1.421(12) .
C40A H40A 0.9500 .
C41A C42A 1.368(14) .
C41A C49A 1.533(12) .
C42A C43A 1.404(13) .
C42A H42A 0.9500 .
C43A C44A 1.395(14) .
C43A C48A 1.436(11) .
C44A C45A 1.371(14) .
C44A H44A 0.9500 .
C45A C46A 1.436(12) .
C45A C53A 1.501(13) .
C46A C47A 1.408(13) .
C46A H46A 0.9500 .
C47A C48A 1.404(14) .
C49A C52A 1.533(5) .
C49A C50A 1.537(5) .
C49A C51A 1.539(5) .
C50A H504 0.9800 .
C50A H505 0.9800 .
C50A H506 0.9800 .
C51A H514 0.9800 .
C51A H515 0.9800 .
C51A H516 0.9800 .
C52A H524 0.9800 .
C52A H525 0.9800 .
C52A H526 0.9800 .
C53A C56A 1.533(5) .
C53A C54A 1.533(5) .
C53A C55A 1.535(5) .
C54A H544 0.9800 .
C54A H545 0.9800 .
C54A H546 0.9800 .
C55A H554 0.9800 .
C55A H555 0.9800 .
C55A H556 0.9800 .
C56A H564 0.9800 .
C56A H565 0.9800 .
C56A H566 0.9800 .
P1 F4 1.302(6) .
P1 F6 1.341(9) .
P1 F2 1.486(10) .
P1 F3 1.540(6) .
P1 F1 1.560(8) .
P1 F5 1.672(9) .
P2 F10 1.505(8) .
P2 F9 1.529(7) .
P2 F7 1.566(6) .
P2 F8 1.567(8) .
P2 F11 1.587(4) .
P2 F12 1.596(4) .
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_1
_geom_torsion_site_symmetry_4
N7 Cu1 N1 N2 58.7(4) . .
N3 Cu1 N1 N2 -81.4(4) 2 .
N4 Cu1 N1 N2 176.0(4) . .
N7A Cu1 N1 N2 49.1(5) . .
N7 Cu1 N1 C4 -114.5(4) . .
N3 Cu1 N1 C4 105.4(4) 2 .
N4 Cu1 N1 C4 2.8(4) . .
N7A Cu1 N1 C4 -124.2(4) . .
C4 N1 N2 C1 -8.1(7) . .
Cu1 N1 N2 C1 178.9(3) . .
C4 N1 N2 Cu2 171.7(3) . .
Cu1 N1 N2 Cu2 -1.3(5) . .
N5 Cu2 N2 C1 -164.1(4) . .
N8A Cu2 N2 C1 61.5(6) 2 .
N6A Cu2 N2 C1 -39.8(5) 2 .
N8 Cu2 N2 C1 41.5(5) 2 .
N5A Cu2 N2 C1 -155.8(4) . .
N6 Cu2 N2 C1 -44.4(5) 2 .
N5 Cu2 N2 N1 16.2(4) . .
N8A Cu2 N2 N1 -118.3(5) 2 .
N6A Cu2 N2 N1 140.4(5) 2 .
N8 Cu2 N2 N1 -138.2(4) 2 .
N5A Cu2 N2 N1 24.4(4) . .
N6 Cu2 N2 N1 135.9(4) 2 .
N7 Cu1 N4 C18 103.4(5) . .
N3 Cu1 N4 C18 -111.7(4) 2 .
N7A Cu1 N4 C18 113.1(7) . .
N1 Cu1 N4 C18 6.6(4) . .
N7 Cu1 N4 C20 -103.7(6) . .
N3 Cu1 N4 C20 41.2(5) 2 .
N7A Cu1 N4 C20 -94.0(8) . .
N1 Cu1 N4 C20 159.6(5) . .
N1 N2 C1 C2 10.7(7) . .
Cu2 N2 C1 C2 -169.1(4) . .
N1 N2 C1 C15 -170.5(4) . .
Cu2 N2 C1 C15 9.8(6) . .
N2 C1 C2 C3 -4.1(7) . .
C15 C1 C2 C3 177.1(5) . .
N2 C1 C2 C5 173.4(5) . .
C15 C1 C2 C5 -5.4(8) . .
C1 C2 C3 C4 -4.8(7) . .
C5 C2 C3 C4 177.1(5) . .
C1 C2 C3 C13 175.1(5) . .
C5 C2 C3 C13 -3.0(6) . .
N2 N1 C4 C3 -1.1(7) . .
Cu1 N1 C4 C3 172.3(4) . .
N2 N1 C4 C18 176.2(4) . .
Cu1 N1 C4 C18 -10.4(5) . .
C2 C3 C4 N1 7.4(7) . .
C13 C3 C4 N1 -172.4(6) . .
C2 C3 C4 C18 -169.4(5) . .
C13 C3 C4 C18 10.8(10) . .
C1 C2 C5 C6 5.6(11) . .
C3 C2 C5 C6 -176.7(6) . .
C1 C2 C5 C14 -176.7(5) . .
C3 C2 C5 C14 1.0(6) . .
C14 C5 C6 C7 1.8(9) . .
C2 C5 C6 C7 179.2(6) . .
C5 C6 C7 C8 -1.1(9) . .
C5 C6 C7 C21 -178.5(6) . .
C6 C7 C8 C9 1.5(11) . .
C21 C7 C8 C9 178.9(7) . .
C7 C8 C9 C14 -2.6(11) . .
C7 C8 C9 C10 -179.4(8) . .
C14 C9 C10 C11 2.2(12) . .
C8 C9 C10 C11 179.0(8) . .
C9 C10 C11 C12 0.2(13) . .
C9 C10 C11 C25 -178.0(8) . .
C10 C11 C12 C13 -2.8(12) . .
C25 C11 C12 C13 175.5(7) . .
C11 C12 C13 C14 2.6(10) . .
C11 C12 C13 C3 -176.4(7) . .
C4 C3 C13 C12 2.7(13) . .
C2 C3 C13 C12 -177.2(7) . .
C4 C3 C13 C14 -176.4(6) . .
C2 C3 C13 C14 3.7(6) . .
C8 C9 C14 C5 3.3(10) . .
C10 C9 C14 C5 -179.5(7) . .
C8 C9 C14 C13 -179.6(7) . .
C10 C9 C14 C13 -2.4(11) . .
C6 C5 C14 C9 -3.0(9) . .
C2 C5 C14 C9 178.9(6) . .
C6 C5 C14 C13 179.6(5) . .
C2 C5 C14 C13 1.5(7) . .
C12 C13 C14 C9 0.0(10) . .
C3 C13 C14 C9 179.4(6) . .
C12 C13 C14 C5 177.4(6) . .
C3 C13 C14 C5 -3.2(7) . .
C17 N3 C15 C1 172.5(4) . .
Cu1 N3 C15 C1 -12.2(7) 2 .
C17 N3 C15 S1 1.4(5) . .
Cu1 N3 C15 S1 176.7(2) 2 .
N2 C1 C15 N3 94.5(6) . .
C2 C1 C15 N3 -86.6(6) . .
N2 C1 C15 S1 -95.1(5) . .
C2 C1 C15 S1 83.8(5) . .
C16 S1 C15 N3 -1.3(4) . .
C16 S1 C15 C1 -172.5(4) . .
C15 S1 C16 C17 0.8(5) . .
S1 C16 C17 N3 -0.2(6) . .
C15 N3 C17 C16 -0.8(6) . .
Cu1 N3 C17 C16 -176.1(4) 2 .
C20 N4 C18 C4 -173.4(5) . .
Cu1 N4 C18 C4 -15.1(6) . .
C20 N4 C18 S2 -0.4(6) . .
Cu1 N4 C18 S2 157.9(3) . .
N1 C4 C18 N4 16.9(6) . .
C3 C4 C18 N4 -166.0(5) . .
N1 C4 C18 S2 -155.1(4) . .
C3 C4 C18 S2 22.0(8) . .
C19 S2 C18 N4 0.2(4) . .
C19 S2 C18 C4 172.6(5) . .
C18 S2 C19 C20 0.0(5) . .
S2 C19 C20 N4 -0.3(7) . .
C18 N4 C20 C19 0.4(7) . .
Cu1 N4 C20 C19 -153.4(4) . .
C8 C7 C21 C23A -122.4(10) . .
C6 C7 C21 C23A 54.9(11) . .
C8 C7 C21 C24 53.8(8) . .
C6 C7 C21 C24 -128.9(7) . .
C8 C7 C21 C22 175.8(7) . .
C6 C7 C21 C22 -7.0(8) . .
C8 C7 C21 C24A 0.3(11) . .
C6 C7 C21 C24A 177.6(9) . .
C8 C7 C21 C22A 118.2(10) . .
C6 C7 C21 C22A -64.5(10) . .
C8 C7 C21 C23 -63.9(8) . .
C6 C7 C21 C23 113.4(7) . .
C12 C11 C25 C27 49.5(10) . .
C10 C11 C25 C27 -132.2(9) . .
C12 C11 C25 C28 170.5(8) . .
C10 C11 C25 C28 -11.3(11) . .
C12 C11 C25 C26A -106(4) . .
C10 C11 C25 C26A 72(4) . .
C12 C11 C25 C26 -68.7(9) . .
C10 C11 C25 C26 109.6(10) . .
C12 C11 C25 C27A 16(3) . .
C10 C11 C25 C27A -166(3) . .
C12 C11 C25 C28A 133(3) . .
C10 C11 C25 C28A -49(3) . .
N2 Cu2 N5 N6 97.9(8) . .
N8 Cu2 N5 N6 -104.5(8) 2 .
N6 Cu2 N5 N6 -26.9(8) 2 .
N2 Cu2 N5 C29 -102.8(9) . .
N8 Cu2 N5 C29 54.8(10) 2 .
N6 Cu2 N5 C29 132.4(8) 2 .
C29 N5 N6 C33 -12.8(16) . .
Cu2 N5 N6 C33 147.4(9) . .
C29 N5 N6 Cu2 170.2(9) . 2
Cu2 N5 N6 Cu2 -29.6(10) . 2
N3 Cu1 N7 C30 38.9(12) 2 .
N4 Cu1 N7 C30 177.7(9) . .
N1 Cu1 N7 C30 -99.7(10) . .
N3 Cu1 N7 C32 -153.4(8) 2 .
N4 Cu1 N7 C32 -14.5(11) . .
N1 Cu1 N7 C32 68.1(10) . .
N6 N5 C29 C37 12.2(15) . .
Cu2 N5 C29 C37 -145.1(8) . .
N6 N5 C29 C30 -163.7(9) . .
Cu2 N5 C29 C30 39.0(12) . .
C32 N7 C30 C29 -175.9(9) . .
Cu1 N7 C30 C29 -7.0(15) . .
C32 N7 C30 S3 4.0(13) . .
Cu1 N7 C30 S3 172.9(6) . .
N5 C29 C30 N7 52.1(14) . .
C37 C29 C30 N7 -123.1(12) . .
N5 C29 C30 S3 -127.8(8) . .
C37 C29 C30 S3 57.0(13) . .
C31 S3 C30 N7 -2.0(9) . .
C31 S3 C30 C29 177.9(8) . .
C30 S3 C31 C32 -0.7(9) . .
S3 C31 C32 N7 3.0(14) . .
C30 N7 C32 C31 -4.5(15) . .
Cu1 N7 C32 C31 -173.7(9) . .
N5 N6 C33 C38 1.5(15) . .
Cu2 N6 C33 C38 178.4(7) 2 .
N5 N6 C33 C34 174.3(10) . .
Cu2 N6 C33 C34 -8.7(11) 2 .
C36 N8 C34 C33 -174.6(9) . .
Cu2 N8 C34 C33 -5.8(11) 2 .
C36 N8 C34 S4 -1.0(10) . .
Cu2 N8 C34 S4 167.7(5) 2 .
N6 C33 C34 N8 9.5(12) . .
C38 C33 C34 N8 -178.7(9) . .
N6 C33 C34 S4 -163.2(8) . .
C38 C33 C34 S4 8.6(14) . .
C35 S4 C34 N8 1.5(8) . .
C35 S4 C34 C33 174.7(9) . .
C34 S4 C35 C36 -1.6(10) . .
C34 N8 C36 C35 -0.2(13) . .
Cu2 N8 C36 C35 -166.8(9) 2 .
S4 C35 C36 N8 1.3(13) . .
N5 C29 C37 C38 -1.2(14) . .
C30 C29 C37 C38 173.8(9) . .
N5 C29 C37 C47 174.8(11) . .
C30 C29 C37 C47 -10.2(17) . .
N6 C33 C38 C37 9.1(13) . .
C34 C33 C38 C37 -161.9(10) . .
N6 C33 C38 C39 -168.5(12) . .
C34 C33 C38 C39 20.4(18) . .
C29 C37 C38 C33 -9.1(14) . .
C47 C37 C38 C33 174.0(9) . .
C29 C37 C38 C39 169.1(9) . .
C47 C37 C38 C39 -7.7(11) . .
C33 C38 C39 C48 -176.5(11) . .
C37 C38 C39 C48 5.7(12) . .
C33 C38 C39 C40 6(2) . .
C37 C38 C39 C40 -171.6(14) . .
C48 C39 C40 C41 -0.8(17) . .
C38 C39 C40 C41 176.2(12) . .
C39 C40 C41 C42 0.6(18) . .
C39 C40 C41 C49 -172.5(10) . .
C40 C41 C42 C43 1(2) . .
C49 C41 C42 C43 173.6(11) . .
C41 C42 C43 C44 178.5(14) . .
C41 C42 C43 C48 -1.3(19) . .
C42 C43 C44 C45 176.8(15) . .
C48 C43 C44 C45 -3(2) . .
C43 C44 C45 C46 3(2) . .
C43 C44 C45 C53 178.1(12) . .
C44 C45 C46 C47 -3.6(19) . .
C53 C45 C46 C47 -179.3(11) . .
C45 C46 C47 C48 5.4(19) . .
C45 C46 C47 C37 -174.2(12) . .
C29 C37 C47 C48 -169.7(11) . .
C38 C37 C47 C48 6.7(12) . .
C29 C37 C47 C46 10(2) . .
C38 C37 C47 C46 -173.7(13) . .
C40 C39 C48 C47 176.4(11) . .
C38 C39 C48 C47 -1.4(14) . .
C40 C39 C48 C43 -0.1(19) . .
C38 C39 C48 C43 -178.0(11) . .
C46 C47 C48 C39 177.1(11) . .
C37 C47 C48 C39 -3.2(14) . .
C46 C47 C48 C43 -6.2(18) . .
C37 C47 C48 C43 173.5(11) . .
C44 C43 C48 C39 -178.7(12) . .
C42 C43 C48 C39 1.1(19) . .
C44 C43 C48 C47 4.9(18) . .
C42 C43 C48 C47 -175.2(11) . .
C42 C41 C49 C50 179.6(11) . .
C40 C41 C49 C50 -7.3(13) . .
C42 C41 C49 C52 58.2(12) . .
C40 C41 C49 C52 -128.8(11) . .
C42 C41 C49 C51 -58.9(12) . .
C40 C41 C49 C51 114.2(11) . .
C44 C45 C53 C54 -124.0(13) . .
C46 C45 C53 C54 51.4(13) . .
C44 C45 C53 C55 -2.6(15) . .
C46 C45 C53 C55 172.8(10) . .
C44 C45 C53 C56 117.0(13) . .
C46 C45 C53 C56 -67.6(12) . .
N2 Cu2 N5A N6A 91.4(10) . .
N8A Cu2 N5A N6A -120.6(10) 2 .
N6A Cu2 N5A N6A -35.7(10) 2 .
N2 Cu2 N5A C29A -98.9(14) . .
N8A Cu2 N5A C29A 49.0(15) 2 .
N6A Cu2 N5A C29A 133.9(13) 2 .
C29A N5A N6A C33A -10(2) . .
Cu2 N5A N6A C33A 160.4(13) . .
C29A N5A N6A Cu2 157.5(12) . 2
Cu2 N5A N6A Cu2 -31.8(15) . 2
N3 Cu1 N7A C30A 33.5(16) 2 .
N4 Cu1 N7A C30A 167.4(12) . .
N1 Cu1 N7A C30A -102.0(15) . .
N3 Cu1 N7A C32A -150.1(12) 2 .
N4 Cu1 N7A C32A -16.3(16) . .
N1 Cu1 N7A C32A 74.4(13) . .
N6A N5A C29A C37A 13(2) . .
Cu2 N5A C29A C37A -155.2(12) . .
N6A N5A C29A C30A -169.7(13) . .
Cu2 N5A C29A C30A 21.9(17) . .
C32A N7A C30A C29A -178.0(12) . .
Cu1 N7A C30A C29A -1(2) . .
C32A N7A C30A S3A 0.0(18) . .
Cu1 N7A C30A S3A 176.7(9) . .
N5A C29A C30A N7A 54.1(18) . .
C37A C29A C30A N7A -129.3(16) . .
N5A C29A C30A S3A -123.7(11) . .
C37A C29A C30A S3A 52.9(16) . .
C31A S3A C30A N7A -0.1(13) . .
C31A S3A C30A C29A 177.9(10) . .
C30A S3A C31A C32A 0.1(13) . .
S3A C31A C32A N7A -0(2) . .
C30A N7A C32A C31A 0(2) . .
Cu1 N7A C32A C31A -176.8(13) . .
N5A N6A C33A C38A -4(2) . .
Cu2 N6A C33A C38A -172.8(11) 2 .
N5A N6A C33A C34A 174.6(14) . .
Cu2 N6A C33A C34A 6.1(16) 2 .
C36A N8A C34A C33A -171.8(13) . .
Cu2 N8A C34A C33A -7.4(16) 2 .
C36A N8A C34A S4A -0.0(15) . .
Cu2 N8A C34A S4A 164.4(7) 2 .
N6A C33A C34A N8A 1.0(18) . .
C38A C33A C34A N8A 179.7(14) . .
N6A C33A C34A S4A -169.6(12) . .
C38A C33A C34A S4A 9(2) . .
C35A S4A C34A N8A -0.7(12) . .
C35A S4A C34A C33A 170.6(13) . .
C34A S4A C35A C36A 1.3(12) . .
C34A N8A C36A C35A 1.0(18) . .
Cu2 N8A C36A C35A -157.9(12) 2 .
S4A C35A C36A N8A -1.6(17) . .
N5A C29A C37A C38A -2.5(19) . .
C30A C29A C37A C38A -179.0(11) . .
N5A C29A C37A C47A 174.5(15) . .
C30A C29A C37A C47A -2(2) . .
N6A C33A C38A C37A 14.3(19) . .
C34A C33A C38A C37A -164.3(14) . .
N6A C33A C38A C39A -172.2(16) . .
C34A C33A C38A C39A 9(3) . .
C29A C37A C38A C33A -10.8(19) . .
C47A C37A C38A C33A 171.5(12) . .
C29A C37A C38A C39A 174.0(12) . .
C47A C37A C38A C39A -3.6(16) . .
C33A C38A C39A C48A -171.2(15) . .
C37A C38A C39A C48A 2.7(16) . .
C33A C38A C39A C40A 19(3) . .
C37A C38A C39A C40A -167.6(18) . .
C48A C39A C40A C41A 7(2) . .
C38A C39A C40A C41A 175.9(17) . .
C39A C40A C41A C42A -7(2) . .
C39A C40A C41A C49A 178.8(13) . .
C40A C41A C42A C43A 6(3) . .
C49A C41A C42A C43A -179.6(15) . .
C41A C42A C43A C44A 179.9(19) . .
C41A C42A C43A C48A -5(3) . .
C42A C43A C44A C45A 180(2) . .
C48A C43A C44A C45A 5(3) . .
C43A C44A C45A C46A -9(3) . .
C43A C44A C45A C53A 178.8(15) . .
C44A C45A C46A C47A 5(2) . .
C53A C45A C46A C47A 177.6(13) . .
C45A C46A C47A C48A 3(2) . .
C45A C46A C47A C37A 178.3(17) . .
C29A C37A C47A C48A -174.2(15) . .
C38A C37A C47A C48A 3.1(16) . .
C29A C37A C47A C46A 10(3) . .
C38A C37A C47A C46A -172.9(17) . .
C40A C39A C48A C47A 171.5(15) . .
C38A C39A C48A C47A -0.7(18) . .
C40A C39A C48A C43A -6(2) . .
C38A C39A C48A C43A -178.4(15) . .
C46A C47A C48A C39A 175.3(15) . .
C37A C47A C48A C39A -1.4(18) . .
C46A C47A C48A C43A -7(2) . .
C37A C47A C48A C43A 176.4(14) . .
C44A C43A C48A C39A -179.0(16) . .
C42A C43A C48A C39A 5(2) . .
C44A C43A C48A C47A 3(2) . .
C42A C43A C48A C47A -172.5(16) . .
C42A C41A C49A C52A 17.5(17) . .
C40A C41A C49A C52A -168.1(13) . .
C42A C41A C49A C50A -104.1(16) . .
C40A C41A C49A C50A 70.4(14) . .
C42A C41A C49A C51A 135.0(16) . .
C40A C41A C49A C51A -50.5(14) . .
C44A C45A C53A C56A 99.4(17) . .
C46A C45A C53A C56A -73.0(14) . .
C44A C45A C53A C54A -141.4(16) . .
C46A C45A C53A C54A 46.2(15) . .
C44A C45A C53A C55A -20.2(18) . .
C46A C45A C53A C55A 167.5(13) . .
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 -0.000 -0.000 0.121 1579 346 ' '
2 0.500 0.500 0.384 1579 346 ' '
