#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:30:24 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347030.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_4347030
loop_
_publ_author_name
'Fleischmann, Martin'
'Dütsch, Luis'
'Elsayed Moussa, Mehdi'
'Balázs, Gábor'
'Kremer, Werner'
'Lescop, Christophe'
'Scheer, Manfred'
_publ_section_title
;
 Self-Assembly of Reactive Linear Cu3 Building Blocks for Supramolecular
 Coordination Chemistry and Their Reactivity toward E(n) Ligand Complexes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2840
_journal_page_last               2854
_journal_paper_doi               10.1021/acs.inorgchem.5b02641
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C74 H73 Br2 Cu3 Fe P11, B F4'
_chemical_formula_sum            'C74 H73 B Br2 Cu3 F4 Fe P11'
_chemical_formula_weight         1796.11
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.053(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4888(3)
_cell_length_b                   25.2517(7)
_cell_length_c                   28.0939(11)
_cell_measurement_reflns_used    21712
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.7779
_cell_measurement_theta_min      1.6397
_cell_volume                     8792.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            79512
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.063
_platon_squeeze_details
;
The size of the voids and the electron count correspond with
9 to 10 molecules of CH2Cl2 and/or n-pentane in any combination. 
;
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         19309
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0857P)²+25.0646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                14950
_reflns_number_total             19309
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            ic5b02641_si_013.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8792.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347030
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br Uani 0.02318(4) 0.25495(2) 0.71959(2) 1.000 0.0391(2) . .
Br2 Br Uani 0.01719(4) 0.25675(2) 0.85397(1) 1.000 0.0307(1) . .
Cu1 Cu Uani 0.15010(4) 0.30158(2) 0.67348(2) 1.000 0.0242(1) . .
Cu2 Cu Uani 0.12600(4) 0.29418(2) 0.79219(2) 1.000 0.0248(2) . .
Cu3 Cu Uani 0.14696(4) 0.30425(2) 0.91200(2) 1.000 0.0213(1) . .
Fe1 Fe Uani -0.04179(5) 0.24173(2) 0.53679(2) 1.000 0.0226(2) . .
P1 P Uani 0.08968(9) 0.28077(5) 0.59400(4) 1.000 0.0265(3) . .
P2 P Uani -0.00063(10) 0.33315(5) 0.54597(4) 1.000 0.0299(3) . .
P3 P Uani -0.00264(10) 0.30175(5) 0.47621(4) 1.000 0.0279(3) . .
P4 P Uani 0.08854(9) 0.23108(5) 0.48255(4) 1.000 0.0246(3) . .
P5 P Uani 0.14074(9) 0.21544(5) 0.55568(4) 1.000 0.0268(3) . .
P6 P Uani 0.31967(9) 0.26883(4) 0.69296(4) 1.000 0.0217(3) . .
P7 P Uani 0.29027(9) 0.25839(4) 0.80087(4) 1.000 0.0222(3) . .
P8 P Uani 0.31836(8) 0.27244(4) 0.91124(4) 1.000 0.0199(3) . .
P9 P Uani 0.13748(8) 0.39361(4) 0.90047(4) 1.000 0.0206(3) . .
P10 P Uani 0.11106(9) 0.38240(4) 0.78900(4) 1.000 0.0230(3) . .
P11 P Uani 0.15467(9) 0.39142(4) 0.68267(4) 1.000 0.0241(3) . .
C1 C Uani -0.1746(4) 0.2346(2) 0.57613(16) 1.000 0.0338(14) . .
C2 C Uani -0.1183(4) 0.1857(2) 0.57702(16) 1.000 0.0322(14) . .
C3 C Uani -0.1203(4) 0.16810(19) 0.52841(16) 1.000 0.0298(14) . .
C4 C Uani -0.1771(3) 0.2068(2) 0.49767(16) 1.000 0.0301(14) . .
C5 C Uani -0.2109(3) 0.2478(2) 0.52708(16) 1.000 0.0312(13) . .
C6 C Uani -0.1999(4) 0.2652(2) 0.61926(18) 1.000 0.0422(19) . .
C7 C Uani -0.0704(5) 0.1549(2) 0.62029(18) 1.000 0.0426(16) . .
C8 C Uani -0.0772(5) 0.1164(2) 0.51275(19) 1.000 0.0414(17) . .
C9 C Uani -0.2027(4) 0.2036(2) 0.44448(16) 1.000 0.0351(14) . .
C10 C Uani -0.2784(4) 0.2946(2) 0.51053(19) 1.000 0.0411(16) . .
C11 C Uani 0.3774(3) 0.27934(18) 0.75563(14) 1.000 0.0250(12) . .
C12 C Uani 0.3771(3) 0.28153(17) 0.85464(14) 1.000 0.0236(11) . .
C13 C Uani 0.1745(3) 0.41788(17) 0.84256(14) 1.000 0.0236(11) . .
C14 C Uani 0.1858(3) 0.41521(18) 0.74461(14) 1.000 0.0256(11) . .
C15 C Uani 0.4177(3) 0.30155(17) 0.66016(15) 1.000 0.0254(12) . .
C16 C Uani 0.4985(5) 0.3347(3) 0.68059(19) 1.000 0.062(2) . .
C17 C Uani 0.5639(5) 0.3619(4) 0.6524(2) 1.000 0.074(3) . .
C18 C Uani 0.5538(4) 0.3545(2) 0.60431(18) 1.000 0.0366(14) . .
C19 C Uani 0.4746(5) 0.3233(2) 0.58321(18) 1.000 0.0442(16) . .
C20 C Uani 0.4082(4) 0.29703(17) 0.61062(14) 1.000 0.0445(17) . .
C21 C Uani 0.3491(4) 0.19935(17) 0.68072(14) 0.610 0.0230(12) . .
C22 C Uani 0.4535(4) 0.18178(17) 0.67760(14) 0.610 0.043(3) . .
C23 C Uani 0.4707(11) 0.1280(5) 0.6703(5) 0.610 0.053(4) . .
C24 C Uani 0.3850(9) 0.0916(4) 0.6654(3) 0.610 0.040(3) . .
C25 C Uani 0.2820(8) 0.1097(4) 0.6681(3) 0.610 0.034(3) . .
C26 C Uani 0.2598(8) 0.1628(3) 0.6771(3) 0.610 0.029(3) . .
C27 C Uani 0.3186(8) 0.1870(3) 0.8024(3) 0.610 0.028(3) . .
C28 C Uani 0.4146(8) 0.1640(4) 0.8017(4) 0.610 0.036(3) . .
C29 C Uani 0.4262(9) 0.1087(4) 0.8048(5) 0.610 0.050(4) . .
C30 C Uani 0.3384(9) 0.0773(4) 0.8046(4) 0.610 0.046(3) . .
C31 C Uani 0.2382(8) 0.0972(4) 0.8048(3) 0.610 0.038(3) . .
C32 C Uani 0.2247(8) 0.1544(3) 0.8028(3) 0.610 0.028(2) . .
C33 C Uani 0.3501(8) 0.2029(3) 0.9257(3) 0.610 0.0179(16) . .
C34 C Uani 0.4569(9) 0.1851(4) 0.9332(4) 0.610 0.032(3) . .
C35 C Uani 0.4784(8) 0.1326(3) 0.9434(3) 0.610 0.033(3) . .
C36 C Uani 0.3944(8) 0.0981(3) 0.9473(3) 0.610 0.032(3) . .
C37 C Uani 0.2884(9) 0.1143(3) 0.9400(4) 0.610 0.035(3) . .
C38 C Uani 0.2698(8) 0.1672(4) 0.9285(4) 0.610 0.033(3) . .
C39 C Uani 0.4182(5) 0.3082(3) 0.95388(18) 0.520 0.0203(17) . G
C40 C Uani 0.4281(5) 0.2926(3) 1.0017(2) 0.520 0.0216(12) . G
C41 C Uani 0.5047(6) 0.3165(3) 1.03498(17) 0.520 0.0308(17) . G
C42 C Uani 0.5714(5) 0.3558(3) 1.0205(2) 0.520 0.0279(12) . G
C43 C Uani 0.5616(5) 0.3713(3) 0.9727(2) 0.520 0.0320(17) . G
C44 C Uani 0.4850(5) 0.3475(3) 0.93936(18) 0.520 0.0235(12) . G
C45 C Uani 0.2312(3) 0.42902(17) 0.94444(14) 1.000 0.0227(11) . .
C46 C Uani 0.2491(4) 0.40798(19) 0.99009(16) 1.000 0.0290(12) . .
C47 C Uani 0.3172(4) 0.4333(2) 1.02590(17) 1.000 0.0370(14) . .
C48 C Uani 0.3682(4) 0.4791(2) 1.0159(2) 1.000 0.0436(16) . .
C49 C Uani 0.3509(4) 0.5004(2) 0.9703(2) 1.000 0.0429(17) . .
C50 C Uani 0.2840(4) 0.4762(2) 0.93440(19) 1.000 0.0375(17) . .
C51 C Uani 0.0081(3) 0.42640(17) 0.90339(15) 1.000 0.0251(12) . .
C52 C Uani -0.0013(4) 0.47651(19) 0.92302(18) 1.000 0.0365(16) . .
C53 C Uani -0.1016(4) 0.4991(2) 0.9227(2) 1.000 0.0447(17) . .
C54 C Uani -0.1935(4) 0.4734(2) 0.90262(19) 1.000 0.0388(17) . .
C55 C Uani -0.1848(4) 0.42352(19) 0.88248(16) 1.000 0.0306(14) . .
C56 C Uani -0.0838(3) 0.40057(18) 0.88334(14) 1.000 0.0241(11) . .
C57 C Uani -0.0223(4) 0.41107(19) 0.77715(15) 1.000 0.0279(12) . .
C58 C Uani -0.0397(4) 0.4657(2) 0.77856(17) 1.000 0.0372(16) . .
C59 C Uani -0.1433(5) 0.4857(2) 0.7702(2) 1.000 0.0488(17) . .
C60 C Uani -0.2305(4) 0.4510(3) 0.76096(19) 1.000 0.050(2) . .
C61 C Uani -0.2147(4) 0.3975(3) 0.75941(18) 1.000 0.0463(16) . .
C62 C Uani -0.1117(4) 0.3768(2) 0.76723(17) 1.000 0.0348(14) . .
C63 C Uani 0.0332(4) 0.42784(19) 0.66027(14) 1.000 0.0288(13) . .
C64 C Uani 0.0350(4) 0.4819(2) 0.64957(19) 1.000 0.0415(17) . .
C65 C Uani -0.0588(5) 0.5086(3) 0.6327(2) 1.000 0.057(2) . .
C66 C Uani -0.1552(5) 0.4816(3) 0.6263(2) 1.000 0.0537(19) . .
C67 C Uani -0.1589(4) 0.4290(3) 0.63717(19) 1.000 0.0472(18) . .
C68 C Uani -0.0651(4) 0.4012(2) 0.65351(16) 1.000 0.0368(14) . .
C69 C Uani 0.2567(4) 0.42499(18) 0.65214(17) 1.000 0.0311(12) . .
C70 C Uani 0.3386(5) 0.4561(4) 0.6758(2) 1.000 0.075(3) . .
C71 C Uani 0.4126(7) 0.4813(4) 0.6491(3) 1.000 0.098(4) . .
C72 C Uani 0.4046(6) 0.4756(3) 0.6012(3) 1.000 0.065(2) . .
C73 C Uani 0.3289(7) 0.4443(3) 0.5786(2) 1.000 0.066(2) . .
C74 C Uani 0.2541(6) 0.4198(3) 0.6038(2) 1.000 0.0571(19) . .
C142 C Uiso 0.5580(6) 0.3482(3) 1.0295(2) 0.480 0.032(3) . G
C143 C Uiso 0.5613(6) 0.3631(3) 0.9821(3) 0.480 0.031(3) . G
C144 C Uiso 0.4915(6) 0.3398(3) 0.9458(2) 0.480 0.030(3) . G
C129 C Uiso 0.3857(16) 0.1039(8) 0.8080(6) 0.390 0.040(4) . .
C130 C Uiso 0.2969(15) 0.0770(8) 0.8069(6) 0.390 0.033(4) . .
C131 C Uiso 0.1960(12) 0.1041(6) 0.8025(5) 0.390 0.029(3) . .
C132 C Uiso 0.1892(13) 0.1595(6) 0.8010(6) 0.390 0.026(4) . .
C133 C Uiso 0.3332(8) 0.2021(3) 0.9253(5) 0.390 0.024(5) . G
C134 C Uiso 0.4360(7) 0.1811(4) 0.9368(5) 0.390 0.029(5) . G
C135 C Uiso 0.4489(7) 0.1276(4) 0.9476(5) 0.390 0.032(5) . G
C121 C Uiso 0.3270(8) 0.1973(3) 0.6818(3) 0.390 0.031(3) . .
C122 C Uiso 0.4293(16) 0.1746(7) 0.6730(6) 0.390 0.039(4) . .
C123 C Uiso 0.4353(19) 0.1213(11) 0.6647(9) 0.390 0.055(7) . .
C124 C Uiso 0.3374(16) 0.0911(8) 0.6651(6) 0.390 0.039(4) . .
C125 C Uiso 0.2456(13) 0.1133(7) 0.6723(6) 0.390 0.033(4) . .
C126 C Uiso 0.237(2) 0.1697(11) 0.6777(10) 0.390 0.060(7) . .
C127 C Uiso 0.2873(11) 0.1853(4) 0.8025(5) 0.390 0.012(3) . .
C128 C Uiso 0.3841(13) 0.1587(7) 0.8078(6) 0.390 0.028(4) . .
C136 C Uiso 0.3590(10) 0.0951(3) 0.9470(4) 0.390 0.031(4) . G
C137 C Uiso 0.2562(8) 0.1161(4) 0.9355(5) 0.390 0.039(5) . G
C138 C Uiso 0.2433(7) 0.1696(4) 0.9247(4) 0.390 0.012(3) . G
C139 C Uiso 0.4185(6) 0.3015(3) 0.9568(2) 0.480 0.024(3) . G
C140 C Uiso 0.4153(7) 0.2866(3) 1.0043(3) 0.480 0.035(3) . G
C141 C Uiso 0.4850(7) 0.3100(4) 1.0406(2) 0.480 0.037(3) . G
F1 F Uani 0.5157(9) 0.4372(5) 0.7706(3) 0.580 0.123(6) . .
F2 F Uani 0.4102(7) 0.4052(4) 0.8218(4) 0.580 0.067(4) . .
F3 F Uani 0.5746(5) 0.3717(2) 0.8205(3) 0.580 0.078(3) . .
F4 F Uani 0.5568(7) 0.4534(3) 0.8483(4) 0.580 0.076(3) . .
B1 B Uani 0.5143(7) 0.4169(4) 0.8158(3) 0.580 0.040(3) . .
F5 F Uani 0.4237(10) 0.3984(4) 0.8119(5) 0.420 0.051(4) . .
F6 F Uani 0.5409(12) 0.4472(7) 0.8592(5) 0.420 0.125(9) . .
F7 F Uani 0.5259(12) 0.4582(7) 0.7799(5) 0.420 0.115(7) . .
F8 F Uani 0.3924(8) 0.4844(4) 0.8199(5) 0.420 0.097(5) . .
B2 B Uani 0.4734(9) 0.4473(5) 0.8180(5) 0.420 0.061(7) . .
H9A H Uiso -0.26210 0.17980 0.43650 1.000 0.0530 calc R
H7A H Uiso -0.04740 0.17890 0.64600 1.000 0.0640 calc R
H7B H Uiso -0.00960 0.13490 0.61240 1.000 0.0640 calc R
H7C H Uiso -0.12370 0.13120 0.63010 1.000 0.0640 calc R
H8A H Uiso -0.12930 0.08900 0.51540 1.000 0.0620 calc R
H8B H Uiso -0.01150 0.10800 0.53280 1.000 0.0620 calc R
H8C H Uiso -0.06300 0.11920 0.48000 1.000 0.0620 calc R
H6A H Uiso -0.27180 0.25690 0.62570 1.000 0.0630 calc R
H6B H Uiso -0.19460 0.30240 0.61320 1.000 0.0630 calc R
H6C H Uiso -0.14950 0.25570 0.64650 1.000 0.0630 calc R
H29 H Uiso 0.49460 0.09360 0.80710 0.610 0.0600 calc .
H30 H Uiso 0.34730 0.04070 0.80420 0.610 0.0540 calc .
H31 H Uiso 0.17930 0.07500 0.80620 0.610 0.0450 calc .
H32 H Uiso 0.15660 0.16950 0.80190 0.610 0.0340 calc .
H34 H Uiso 0.51330 0.20880 0.93120 0.610 0.0380 calc .
H35 H Uiso 0.54920 0.12050 0.94770 0.610 0.0400 calc .
H36 H Uiso 0.40980 0.06290 0.95500 0.610 0.0390 calc .
H37 H Uiso 0.23190 0.09090 0.94270 0.610 0.0420 calc .
H38 H Uiso 0.19870 0.17880 0.92250 0.610 0.0400 calc .
H40 H Uiso 0.38340 0.26630 1.01140 0.520 0.0260 calc .
H41 H Uiso 0.51130 0.30610 1.06700 0.520 0.0370 calc .
H42 H Uiso 0.62270 0.37170 1.04270 0.520 0.0330 calc .
H43 H Uiso 0.60620 0.39770 0.96290 0.520 0.0390 calc .
H44 H Uiso 0.47840 0.35790 0.90740 0.520 0.0280 calc .
H46 H Uiso 0.21520 0.37660 0.99700 1.000 0.0350 calc R
H47 H Uiso 0.32810 0.41900 1.05660 1.000 0.0440 calc R
H48 H Uiso 0.41430 0.49590 1.03970 1.000 0.0520 calc R
H49 H Uiso 0.38530 0.53180 0.96380 1.000 0.0520 calc R
H50 H Uiso 0.27370 0.49070 0.90380 1.000 0.0450 calc R
H52 H Uiso 0.06000 0.49470 0.93630 1.000 0.0440 calc R
H53 H Uiso -0.10750 0.53230 0.93640 1.000 0.0540 calc R
H54 H Uiso -0.26080 0.48930 0.90250 1.000 0.0460 calc R
H55 H Uiso -0.24610 0.40580 0.86860 1.000 0.0370 calc R
H56 H Uiso -0.07780 0.36710 0.87010 1.000 0.0290 calc R
H58 H Uiso 0.01850 0.48870 0.78510 1.000 0.0440 calc R
H59 H Uiso -0.15500 0.52200 0.77060 1.000 0.0580 calc R
H60 H Uiso -0.30030 0.46450 0.75580 1.000 0.0600 calc R
H61 H Uiso -0.27360 0.37490 0.75310 1.000 0.0560 calc R
H62 H Uiso -0.10120 0.34040 0.76600 1.000 0.0420 calc R
H64 H Uiso 0.10020 0.50010 0.65390 1.000 0.0500 calc R
H65 H Uiso -0.05670 0.54450 0.62570 1.000 0.0680 calc R
H66 H Uiso -0.21820 0.49930 0.61460 1.000 0.0640 calc R
H67 H Uiso -0.22490 0.41140 0.63360 1.000 0.0570 calc R
H68 H Uiso -0.06810 0.36510 0.65980 1.000 0.0440 calc R
H70 H Uiso 0.34450 0.46020 0.70890 1.000 0.0900 calc R
H71 H Uiso 0.46750 0.50200 0.66480 1.000 0.1180 calc R
H72 H Uiso 0.45200 0.49350 0.58380 1.000 0.0780 calc R
H73 H Uiso 0.32630 0.43880 0.54570 1.000 0.0790 calc R
H74 H Uiso 0.20030 0.39920 0.58710 1.000 0.0680 calc R
H9B H Uiso -0.14070 0.19090 0.43090 1.000 0.0530 calc R
H9C H Uiso -0.22170 0.23820 0.43190 1.000 0.0530 calc R
H10A H Uiso -0.26310 0.30490 0.47920 1.000 0.0620 calc R
H10B H Uiso -0.26230 0.32340 0.53250 1.000 0.0620 calc R
H10C H Uiso -0.35340 0.28540 0.50920 1.000 0.0620 calc R
H11A H Uiso 0.39350 0.31670 0.76020 1.000 0.0300 calc R
H11B H Uiso 0.44500 0.26020 0.76130 1.000 0.0300 calc R
H12A H Uiso 0.39240 0.31890 0.85080 1.000 0.0280 calc R
H12B H Uiso 0.44520 0.26260 0.85690 1.000 0.0280 calc R
H13A H Uiso 0.15520 0.45500 0.83930 1.000 0.0280 calc R
H13B H Uiso 0.25220 0.41540 0.84330 1.000 0.0280 calc R
H14A H Uiso 0.17080 0.45290 0.74510 1.000 0.0310 calc R
H14B H Uiso 0.26240 0.41050 0.75440 1.000 0.0310 calc R
H16 H Uiso 0.50930 0.33880 0.71370 1.000 0.0750 calc R
H17 H Uiso 0.61530 0.38540 0.66670 1.000 0.0880 calc R
H18 H Uiso 0.60130 0.37090 0.58600 1.000 0.0440 calc R
H19 H Uiso 0.46490 0.31950 0.55000 1.000 0.0530 calc R
H20 H Uiso 0.35440 0.27530 0.59540 1.000 0.0530 calc R
H22 H Uiso 0.51040 0.20580 0.68050 0.610 0.0520 . .
H23 H Uiso 0.54050 0.11590 0.66870 0.610 0.0640 calc .
H24 H Uiso 0.39760 0.05590 0.66040 0.610 0.0480 calc .
H25 H Uiso 0.22510 0.08570 0.66380 0.610 0.0410 calc .
H26 H Uiso 0.19030 0.17410 0.68060 0.610 0.0340 calc .
H28 H Uiso 0.47490 0.18490 0.79920 0.610 0.0440 calc .
H122 H Uiso 0.48990 0.19600 0.67290 0.390 0.0460 calc .
H123 H Uiso 0.49960 0.10520 0.65910 0.390 0.0660 calc .
H124 H Uiso 0.33940 0.05480 0.66020 0.390 0.0470 calc .
H125 H Uiso 0.18520 0.09220 0.67400 0.390 0.0400 calc .
H126 H Uiso 0.17040 0.18600 0.67820 0.390 0.0720 calc .
H128 H Uiso 0.44860 0.17750 0.81120 0.390 0.0340 calc .
H129 H Uiso 0.45110 0.08610 0.80890 0.390 0.0470 calc .
H130 H Uiso 0.29910 0.04030 0.80900 0.390 0.0390 calc .
H131 H Uiso 0.13280 0.08440 0.80050 0.390 0.0340 calc .
H132 H Uiso 0.12380 0.17740 0.79910 0.390 0.0320 calc .
H134 H Uiso 0.49620 0.20290 0.93720 0.390 0.0350 calc .
H135 H Uiso 0.51770 0.11360 0.95530 0.390 0.0390 calc .
H136 H Uiso 0.36760 0.05930 0.95420 0.390 0.0370 calc .
H137 H Uiso 0.19600 0.09430 0.93500 0.390 0.0470 calc .
H138 H Uiso 0.17450 0.18360 0.91700 0.390 0.0140 calc .
H140 H Uiso 0.36640 0.26100 1.01170 0.480 0.0420 calc .
H141 H Uiso 0.48290 0.30000 1.07240 0.480 0.0440 calc .
H142 H Uiso 0.60470 0.36390 1.05390 0.480 0.0380 calc .
H143 H Uiso 0.61010 0.38880 0.97470 0.480 0.0370 calc .
H144 H Uiso 0.49370 0.34970 0.91400 0.480 0.0360 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 '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
Cu1 Br1 Cu2 86.56(2) . . yes
Cu2 Br2 Cu3 84.64(2) . . yes
Br1 Cu1 P1 104.04(4) . . yes
Br1 Cu1 P6 109.83(4) . . yes
Br1 Cu1 P11 115.08(4) . . yes
P1 Cu1 P6 109.33(4) . . yes
P1 Cu1 P11 109.48(5) . . yes
P6 Cu1 P11 108.91(4) . . yes
Br1 Cu2 Br2 98.53(2) . . yes
Br1 Cu2 P7 107.76(4) . . yes
Br1 Cu2 P10 109.44(4) . . yes
Br2 Cu2 P7 109.89(4) . . yes
Br2 Cu2 P10 110.63(4) . . yes
P7 Cu2 P10 118.67(5) . . yes
Br2 Cu3 P8 111.27(4) . . yes
Br2 Cu3 P9 111.66(4) . . yes
Br2 Cu3 P4 97.19(4) . 4_555 yes
P8 Cu3 P9 112.22(4) . . yes
P4 Cu3 P8 105.08(4) 4_555 . yes
P4 Cu3 P9 118.40(5) 4_555 . yes
P1 Fe1 P2 52.98(4) . . yes
P1 Fe1 P3 91.96(5) . . yes
P1 Fe1 P4 90.57(4) . . yes
P1 Fe1 P5 52.91(4) . . yes
P1 Fe1 C1 101.78(13) . . yes
P1 Fe1 C2 103.73(13) . . yes
P1 Fe1 C3 136.03(13) . . yes
P1 Fe1 C4 168.39(12) . . yes
P1 Fe1 C5 131.30(13) . . yes
P2 Fe1 P3 52.83(4) . . yes
P2 Fe1 P4 91.35(5) . . yes
P2 Fe1 P5 93.36(5) . . yes
P2 Fe1 C1 101.53(14) . . yes
P2 Fe1 C2 134.45(14) . . yes
P2 Fe1 C3 164.79(14) . . yes
P2 Fe1 C4 128.10(14) . . yes
P2 Fe1 C5 98.28(14) . . yes
P3 Fe1 P4 52.80(4) . . yes
P3 Fe1 P5 93.57(5) . . yes
P3 Fe1 C1 132.38(14) . . yes
P3 Fe1 C2 163.36(14) . . yes
P3 Fe1 C3 128.22(13) . . yes
P3 Fe1 C4 96.70(13) . . yes
P3 Fe1 C5 98.77(13) . . yes
P4 Fe1 P5 52.90(4) . . yes
P4 Fe1 C1 165.88(14) . . yes
P4 Fe1 C2 131.13(14) . . yes
P4 Fe1 C3 100.07(14) . . yes
P4 Fe1 C4 100.83(12) . . yes
P4 Fe1 C5 132.94(13) . . yes
P5 Fe1 C1 130.89(13) . . yes
P5 Fe1 C2 100.28(14) . . yes
P5 Fe1 C3 101.53(14) . . yes
P5 Fe1 C4 133.73(13) . . yes
P5 Fe1 C5 166.58(14) . . yes
C1 Fe1 C2 39.30(19) . . yes
C1 Fe1 C3 66.26(19) . . yes
C1 Fe1 C4 66.64(17) . . yes
C1 Fe1 C5 39.86(18) . . yes
C2 Fe1 C3 39.78(18) . . yes
C2 Fe1 C4 67.02(18) . . yes
C2 Fe1 C5 66.72(19) . . yes
C3 Fe1 C4 39.94(19) . . yes
C3 Fe1 C5 66.57(19) . . yes
C4 Fe1 C5 39.58(18) . . yes
Cu1 P1 Fe1 149.49(6) . . yes
Cu1 P1 P2 123.77(7) . . yes
Cu1 P1 P5 125.67(6) . . yes
Fe1 P1 P2 63.64(5) . . yes
Fe1 P1 P5 63.64(5) . . yes
P2 P1 P5 109.54(7) . . yes
Fe1 P2 P1 63.39(5) . . yes
Fe1 P2 P3 63.64(5) . . yes
P1 P2 P3 107.59(7) . . yes
Fe1 P3 P2 63.54(5) . . yes
Fe1 P3 P4 63.68(5) . . yes
P2 P3 P4 107.10(7) . . yes
Fe1 P4 P3 63.52(5) . . yes
Fe1 P4 P5 63.39(5) . . yes
Cu3 P4 Fe1 152.16(6) 4_554 . yes
P3 P4 P5 109.77(7) . . yes
Cu3 P4 P3 117.76(6) 4_554 . yes
Cu3 P4 P5 130.74(7) 4_554 . yes
Fe1 P5 P1 63.45(5) . . yes
Fe1 P5 P4 63.71(5) . . yes
P1 P5 P4 105.85(7) . . yes
Cu1 P6 C11 114.94(13) . . yes
Cu1 P6 C15 112.17(14) . . yes
Cu1 P6 C21 120.29(16) . . yes
Cu1 P6 C121 112.4(3) . . yes
C11 P6 C15 102.15(19) . . yes
C11 P6 C21 104.7(2) . . yes
C11 P6 C121 106.5(3) . . yes
C15 P6 C21 100.2(2) . . yes
C15 P6 C121 108.0(3) . . yes
Cu2 P7 C11 114.87(14) . . yes
Cu2 P7 C12 113.73(13) . . yes
Cu2 P7 C27 125.0(3) . . yes
Cu2 P7 C127 112.8(4) . . yes
C11 P7 C12 97.82(18) . . yes
C11 P7 C27 99.7(3) . . yes
C11 P7 C127 108.6(5) . . yes
C12 P7 C27 101.5(3) . . yes
C12 P7 C127 108.0(5) . . yes
Cu3 P8 C12 115.82(13) . . yes
Cu3 P8 C33 120.7(3) . . yes
Cu3 P8 C39 112.2(2) . . yes
Cu3 P8 C133 114.2(3) . . yes
Cu3 P8 C139 114.4(2) . . yes
C12 P8 C33 102.2(3) . . yes
C12 P8 C39 100.9(2) . . yes
C12 P8 C133 105.5(4) . . yes
C12 P8 C139 104.1(2) . . yes
Cu3 P9 C13 116.01(14) . . yes
Cu3 P9 C45 111.73(14) . . yes
Cu3 P9 C51 118.23(14) . . yes
C13 P9 C45 102.94(18) . . yes
C13 P9 C51 101.97(19) . . yes
C45 P9 C51 104.15(19) . . yes
Cu2 P10 C13 115.20(14) . . yes
Cu2 P10 C14 115.35(15) . . yes
Cu2 P10 C57 118.45(16) . . yes
C13 P10 C14 97.53(18) . . yes
C13 P10 C57 104.44(19) . . yes
C14 P10 C57 103.1(2) . . yes
Cu1 P11 C14 115.56(15) . . yes
Cu1 P11 C63 117.07(16) . . yes
Cu1 P11 C69 114.62(15) . . yes
C14 P11 C63 103.47(19) . . yes
C14 P11 C69 102.4(2) . . yes
C63 P11 C69 101.7(2) . . yes
Fe1 C1 C2 70.4(3) . . yes
Fe1 C1 C5 69.7(2) . . yes
Fe1 C1 C6 129.4(4) . . yes
C2 C1 C5 108.4(4) . . no
C2 C1 C6 125.9(4) . . no
C5 C1 C6 125.6(4) . . no
Fe1 C2 C1 70.3(3) . . yes
Fe1 C2 C3 69.8(3) . . yes
Fe1 C2 C7 128.2(4) . . yes
C1 C2 C3 107.6(4) . . no
C1 C2 C7 127.7(4) . . no
C3 C2 C7 124.6(4) . . no
Fe1 C3 C2 70.5(3) . . yes
Fe1 C3 C4 69.8(3) . . yes
Fe1 C3 C8 128.6(4) . . yes
C2 C3 C4 108.2(4) . . no
C2 C3 C8 125.8(4) . . no
C4 C3 C8 125.9(4) . . no
Fe1 C4 C3 70.3(3) . . yes
Fe1 C4 C5 70.5(2) . . yes
Fe1 C4 C9 127.5(3) . . yes
C3 C4 C5 107.9(4) . . no
C3 C4 C9 126.6(4) . . no
C5 C4 C9 125.4(4) . . no
Fe1 C5 C1 70.4(3) . . yes
Fe1 C5 C4 69.9(2) . . yes
Fe1 C5 C10 128.2(3) . . yes
C1 C5 C4 107.9(4) . . no
C1 C5 C10 125.6(4) . . no
C4 C5 C10 126.4(4) . . no
P6 C11 P7 115.0(2) . . yes
P7 C12 P8 114.3(2) . . yes
P9 C13 P10 115.3(2) . . yes
P10 C14 P11 115.3(2) . . yes
P6 C15 C16 124.6(4) . . yes
P6 C15 C20 119.4(3) . . yes
C16 C15 C20 115.8(4) . . no
C15 C16 C17 121.0(5) . . no
C16 C17 C18 120.8(7) . . no
C17 C18 C19 119.6(5) . . no
C18 C19 C20 120.0(5) . . no
C15 C20 C19 122.8(4) . . no
P6 C21 C22 121.9(3) . . yes
P6 C21 C26 117.0(5) . . yes
C22 C21 C26 121.0(5) . . no
C21 C22 C23 118.9(7) . . no
C22 C23 C24 121.5(11) . . no
C23 C24 C25 118.9(10) . . no
C24 C25 C26 122.4(9) . . no
C21 C26 C25 117.2(8) . . no
P7 C27 C28 126.7(7) . . yes
P7 C27 C32 114.1(7) . . yes
C28 C27 C32 119.2(8) . . no
C27 C28 C29 121.2(9) . . no
C28 C29 C30 120.3(10) . . no
C29 C30 C31 122.2(10) . . no
C30 C31 C32 118.2(9) . . no
C27 C32 C31 118.6(8) . . no
P8 C33 C34 121.1(7) . . yes
P8 C33 C38 120.5(8) . . yes
C34 C33 C38 118.4(8) . . no
C33 C34 C35 119.9(9) . . no
C34 C35 C36 119.7(9) . . no
C35 C36 C37 121.9(7) . . no
C36 C37 C38 116.8(9) . . no
C33 C38 C37 123.3(10) . . no
P8 C39 C40 117.3(5) . . yes
P8 C39 C44 122.6(4) . . yes
C40 C39 C44 120.03 . . no
C39 C40 C41 119.91 . . no
C40 C41 C42 120.08 . . no
C41 C42 C43 119.98 . . no
C42 C43 C44 120.06 . . no
C39 C44 C43 119.94 . . no
P9 C45 C46 117.2(3) . . yes
P9 C45 C50 123.8(3) . . yes
C46 C45 C50 119.1(4) . . no
C45 C46 C47 120.7(4) . . no
C46 C47 C48 120.0(5) . . no
C47 C48 C49 119.8(5) . . no
C48 C49 C50 121.3(5) . . no
C45 C50 C49 119.2(5) . . no
P9 C51 C52 123.3(3) . . yes
P9 C51 C56 117.6(3) . . yes
C52 C51 C56 119.1(4) . . no
C51 C52 C53 119.7(4) . . no
C52 C53 C54 121.3(5) . . no
C53 C54 C55 119.4(5) . . no
C54 C55 C56 119.2(4) . . no
C51 C56 C55 121.3(4) . . no
P10 C57 C58 122.2(4) . . yes
P10 C57 C62 118.6(4) . . yes
C58 C57 C62 119.2(5) . . no
C57 C58 C59 120.1(5) . . no
C58 C59 C60 119.6(5) . . no
C59 C60 C61 120.9(5) . . no
C60 C61 C62 120.3(5) . . no
C57 C62 C61 119.8(5) . . no
P11 C63 C64 122.2(4) . . yes
P11 C63 C68 119.1(4) . . yes
C64 C63 C68 118.7(4) . . no
C63 C64 C65 120.9(5) . . no
C64 C65 C66 119.6(6) . . no
C65 C66 C67 120.4(6) . . no
C66 C67 C68 120.9(5) . . no
C63 C68 C67 119.5(5) . . no
P11 C69 C70 123.4(4) . . yes
P11 C69 C74 119.4(4) . . yes
C70 C69 C74 117.2(5) . . no
C69 C70 C71 119.4(6) . . no
C70 C71 C72 120.7(8) . . no
C71 C72 C73 120.1(8) . . no
C72 C73 C74 120.3(6) . . no
C69 C74 C73 122.2(6) . . no
C1 C6 H6C 109.00 . . no
C1 C6 H6A 109.00 . . no
C1 C6 H6B 110.00 . . no
H6B C6 H6C 109.00 . . no
H6A C6 H6B 110.00 . . no
H6A C6 H6C 109.00 . . no
C2 C7 H7A 110.00 . . no
H7A C7 H7B 110.00 . . no
C2 C7 H7B 109.00 . . no
C2 C7 H7C 109.00 . . no
H7A C7 H7C 109.00 . . no
H7B C7 H7C 110.00 . . no
C3 C8 H8C 109.00 . . no
C3 C8 H8A 110.00 . . no
C3 C8 H8B 109.00 . . no
H8B C8 H8C 109.00 . . no
H8A C8 H8B 110.00 . . no
H8A C8 H8C 110.00 . . no
H9A C9 H9B 110.00 . . no
C4 C9 H9A 109.00 . . no
C4 C9 H9B 109.00 . . no
C4 C9 H9C 109.00 . . no
H9A C9 H9C 110.00 . . no
H9B C9 H9C 109.00 . . no
H10B C10 H10C 110.00 . . no
C5 C10 H10A 109.00 . . no
C5 C10 H10B 110.00 . . no
C5 C10 H10C 109.00 . . no
H10A C10 H10B 110.00 . . no
H10A C10 H10C 109.00 . . no
P6 C11 H11B 108.00 . . no
P6 C11 H11A 109.00 . . no
P7 C11 H11A 108.00 . . no
P7 C11 H11B 109.00 . . no
H11A C11 H11B 108.00 . . no
P7 C12 H12A 109.00 . . no
P7 C12 H12B 109.00 . . no
P8 C12 H12A 109.00 . . no
P8 C12 H12B 109.00 . . no
H12A C12 H12B 108.00 . . no
P9 C13 H13A 109.00 . . no
P9 C13 H13B 108.00 . . no
P10 C13 H13A 108.00 . . no
P10 C13 H13B 108.00 . . no
H13A C13 H13B 108.00 . . no
P10 C14 H14A 108.00 . . no
P10 C14 H14B 108.00 . . no
P11 C14 H14A 108.00 . . no
P11 C14 H14B 108.00 . . no
H14A C14 H14B 108.00 . . no
C15 C16 H16 120.00 . . no
C17 C16 H16 120.00 . . no
C16 C17 H17 120.00 . . no
C18 C17 H17 120.00 . . no
C17 C18 H18 120.00 . . no
C19 C18 H18 120.00 . . no
C18 C19 H19 120.00 . . no
C20 C19 H19 120.00 . . no
C15 C20 H20 119.00 . . no
C19 C20 H20 119.00 . . no
P6 C121 C122 118.8(9) . . yes
P6 C121 C126 118.4(13) . . yes
C122 C121 C126 122.5(15) . . no
C21 C22 H22 120.00 . . no
C23 C22 H22 121.00 . . no
C121 C122 C123 119.1(17) . . no
C22 C23 H23 119.00 . . no
C122 C123 C124 117(2) . . no
C24 C23 H23 119.00 . . no
C123 C124 C125 122(2) . . no
C25 C24 H24 121.00 . . no
C23 C24 H24 121.00 . . no
C124 C125 C126 121.1(18) . . no
C26 C25 H25 119.00 . . no
C24 C25 H25 119.00 . . no
C25 C26 H26 121.00 . . no
C21 C26 H26 121.00 . . no
C121 C126 C125 117(2) . . no
P7 C127 C132 119.4(10) . . yes
P7 C127 C128 118.1(11) . . yes
C128 C127 C132 122.5(12) . . no
C127 C128 C129 120.1(15) . . no
C29 C28 H28 119.00 . . no
C27 C28 H28 119.00 . . no
C30 C29 H29 120.00 . . no
C128 C129 C130 120.8(19) . . no
C28 C29 H29 120.00 . . no
C31 C30 H30 119.00 . . no
C29 C30 H30 119.00 . . no
C129 C130 C131 119.6(18) . . no
C30 C31 H31 121.00 . . no
C32 C31 H31 121.00 . . no
C130 C131 C132 122.1(15) . . no
C27 C32 H32 121.00 . . no
C127 C132 C131 114.8(14) . . no
C31 C32 H32 121.00 . . no
C134 C133 C138 119.97 . . no
P8 C133 C138 120.8(7) . . yes
P8 C133 C134 119.2(7) . . yes
C35 C34 H34 120.00 . . no
C33 C34 H34 120.00 . . no
C133 C134 C135 120.04 . . no
C36 C35 H35 120.00 . . no
C34 C35 H35 120.00 . . no
C134 C135 C136 119.99 . . no
C37 C36 H36 119.00 . . no
C135 C136 C137 119.97 . . no
C35 C36 H36 119.00 . . no
C36 C37 H37 122.00 . . no
C136 C137 C138 120.04 . . no
C38 C37 H37 122.00 . . no
C33 C38 H38 118.00 . . no
C37 C38 H38 118.00 . . no
C133 C138 C137 119.99 . . no
C140 C139 C144 119.88 . . no
P8 C139 C140 117.7(6) . . yes
P8 C139 C144 122.3(4) . . yes
C41 C40 H40 120.00 . . no
C139 C140 C141 119.99 . . no
C39 C40 H40 120.00 . . no
C42 C41 H41 120.00 . . no
C40 C41 H41 120.00 . . no
C140 C141 C142 120.01 . . no
C141 C142 C143 120.06 . . no
C43 C42 H42 120.00 . . no
C41 C42 H42 120.00 . . no
C42 C43 H43 120.00 . . no
C142 C143 C144 119.96 . . no
C44 C43 H43 120.00 . . no
C139 C144 C143 120.10 . . no
C39 C44 H44 120.00 . . no
C43 C44 H44 120.00 . . no
C45 C46 H46 120.00 . . no
C47 C46 H46 120.00 . . no
C46 C47 H47 120.00 . . no
C48 C47 H47 120.00 . . no
C47 C48 H48 120.00 . . no
C49 C48 H48 120.00 . . no
C48 C49 H49 119.00 . . no
C50 C49 H49 119.00 . . no
C45 C50 H50 120.00 . . no
C49 C50 H50 121.00 . . no
C51 C52 H52 120.00 . . no
C53 C52 H52 120.00 . . no
C52 C53 H53 119.00 . . no
C54 C53 H53 119.00 . . no
C53 C54 H54 120.00 . . no
C55 C54 H54 120.00 . . no
C54 C55 H55 120.00 . . no
C56 C55 H55 120.00 . . no
C51 C56 H56 119.00 . . no
C55 C56 H56 119.00 . . no
C57 C58 H58 120.00 . . no
C59 C58 H58 120.00 . . no
C58 C59 H59 120.00 . . no
C60 C59 H59 120.00 . . no
C59 C60 H60 120.00 . . no
C61 C60 H60 120.00 . . no
C60 C61 H61 120.00 . . no
C62 C61 H61 120.00 . . no
C57 C62 H62 120.00 . . no
C61 C62 H62 120.00 . . no
C63 C64 H64 119.00 . . no
C65 C64 H64 120.00 . . no
C64 C65 H65 120.00 . . no
C66 C65 H65 120.00 . . no
C65 C66 H66 120.00 . . no
C67 C66 H66 120.00 . . no
C66 C67 H67 120.00 . . no
C68 C67 H67 119.00 . . no
C63 C68 H68 120.00 . . no
C67 C68 H68 120.00 . . no
C69 C70 H70 120.00 . . no
C71 C70 H70 120.00 . . no
C70 C71 H71 120.00 . . no
C72 C71 H71 120.00 . . no
C71 C72 H72 120.00 . . no
C73 C72 H72 120.00 . . no
C72 C73 H73 120.00 . . no
C74 C73 H73 120.00 . . no
C69 C74 H74 119.00 . . no
C73 C74 H74 119.00 . . no
C121 C122 H122 120.00 . . no
C123 C122 H122 121.00 . . no
C122 C123 H123 122.00 . . no
C124 C123 H123 121.00 . . no
C123 C124 H124 119.00 . . no
C125 C124 H124 119.00 . . no
C124 C125 H125 119.00 . . no
C126 C125 H125 119.00 . . no
C121 C126 H126 121.00 . . no
C125 C126 H126 121.00 . . no
C127 C128 H128 120.00 . . no
C129 C128 H128 120.00 . . no
C128 C129 H129 120.00 . . no
C130 C129 H129 120.00 . . no
C129 C130 H130 120.00 . . no
C131 C130 H130 120.00 . . no
C130 C131 H131 119.00 . . no
C132 C131 H131 119.00 . . no
C127 C132 H132 123.00 . . no
C131 C132 H132 122.00 . . no
C133 C134 H134 120.00 . . no
C135 C134 H134 120.00 . . no
C134 C135 H135 120.00 . . no
C136 C135 H135 120.00 . . no
C135 C136 H136 120.00 . . no
C137 C136 H136 120.00 . . no
C136 C137 H137 120.00 . . no
C138 C137 H137 120.00 . . no
C133 C138 H138 120.00 . . no
C137 C138 H138 120.00 . . no
C139 C140 H140 120.00 . . no
C141 C140 H140 120.00 . . no
C140 C141 H141 120.00 . . no
C142 C141 H141 120.00 . . no
C141 C142 H142 120.00 . . no
C143 C142 H142 120.00 . . no
C142 C143 H143 120.00 . . no
C144 C143 H143 120.00 . . no
C139 C144 H144 120.00 . . no
C143 C144 H144 120.00 . . no
F1 B1 F2 108.4(9) . . yes
F1 B1 F3 109.4(9) . . yes
F1 B1 F4 108.7(9) . . yes
F2 B1 F3 109.3(8) . . yes
F2 B1 F4 111.3(9) . . yes
F3 B1 F4 109.7(8) . . yes
F5 B2 F6 109.2(13) . . yes
F5 B2 F7 109.8(13) . . yes
F5 B2 F8 106.9(10) . . yes
F6 B2 F7 111.6(12) . . yes
F6 B2 F8 110.6(13) . . yes
F7 B2 F8 108.7(13) . . yes
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
Br1 Cu1 2.4660(7) . yes
Br1 Cu2 2.4793(7) . yes
Br2 Cu2 2.5163(7) . yes
Br2 Cu3 2.4646(7) . yes
Cu1 P1 2.3276(12) . yes
Cu1 P6 2.2767(12) . yes
Cu1 P11 2.2832(11) . yes
Cu2 P7 2.2276(12) . yes
Cu2 P10 2.2364(11) . yes
Cu3 P8 2.2889(11) . yes
Cu3 P9 2.2806(11) . yes
Cu3 P4 2.3688(12) 4_555 yes
Fe1 P1 2.3670(13) . yes
Fe1 P2 2.3722(14) . yes
Fe1 P3 2.3742(13) . yes
Fe1 P4 2.3775(13) . yes
Fe1 P5 2.3710(13) . yes
Fe1 C1 2.111(5) . yes
Fe1 C2 2.111(5) . yes
Fe1 C3 2.102(5) . yes
Fe1 C4 2.094(4) . yes
Fe1 C5 2.102(4) . yes
P1 P2 2.1139(17) . yes
P1 P5 2.1109(17) . yes
P2 P3 2.1114(16) . yes
P3 P4 2.1126(18) . yes
P4 P5 2.1150(16) . yes
P6 C11 1.838(4) . yes
P6 C15 1.819(4) . yes
P6 C21 1.834(4) . yes
P6 C121 1.838(8) . yes
P7 C11 1.849(4) . yes
P7 C12 1.843(4) . yes
P7 C27 1.837(8) . yes
P7 C127 1.847(10) . yes
P8 C12 1.846(4) . yes
P8 C33 1.835(8) . yes
P8 C39 1.854(6) . yes
P8 C133 1.824(8) . yes
P8 C139 1.830(7) . yes
P9 C13 1.850(4) . yes
P9 C45 1.828(4) . yes
P9 C51 1.826(4) . yes
P10 C13 1.844(4) . yes
P10 C14 1.844(4) . yes
P10 C57 1.809(5) . yes
P11 C14 1.837(4) . yes
P11 C63 1.819(5) . yes
P11 C69 1.829(5) . yes
F1 B1 1.372(13) . yes
F2 B1 1.364(13) . yes
F3 B1 1.365(11) . yes
F4 B1 1.359(13) . yes
F5 B2 1.383(16) . yes
F6 B2 1.35(2) . yes
F7 B2 1.35(2) . yes
F8 B2 1.385(16) . yes
C1 C6 1.503(7) . no
C1 C2 1.420(7) . no
C1 C5 1.436(6) . no
C2 C3 1.433(6) . no
C2 C7 1.504(7) . no
C3 C8 1.499(7) . no
C3 C4 1.433(7) . no
C4 C9 1.491(6) . no
C4 C5 1.421(7) . no
C5 C10 1.492(7) . no
C15 C16 1.381(8) . no
C15 C20 1.387(6) . no
C16 C17 1.387(10) . no
C17 C18 1.354(8) . no
C18 C19 1.344(8) . no
C19 C20 1.370(7) . no
C21 C22 1.390(7) . no
C21 C26 1.442(10) . no
C22 C23 1.394(13) . no
C23 C24 1.405(17) . no
C24 C25 1.376(15) . no
C25 C26 1.399(13) . no
C27 C32 1.434(13) . no
C27 C28 1.335(14) . no
C28 C29 1.406(14) . no
C29 C30 1.353(15) . no
C30 C31 1.349(15) . no
C31 C32 1.455(13) . no
C33 C34 1.399(15) . no
C33 C38 1.358(14) . no
C34 C35 1.376(13) . no
C35 C36 1.378(13) . no
C36 C37 1.377(15) . no
C37 C38 1.387(13) . no
C39 C44 1.3895 . no
C39 C40 1.3909 . no
C40 C41 1.3906 . no
C41 C42 1.3883 . no
C42 C43 1.3897 . no
C43 C44 1.3905 . no
C45 C46 1.381(6) . no
C45 C50 1.407(7) . no
C46 C47 1.391(7) . no
C47 C48 1.366(7) . no
C48 C49 1.382(8) . no
C49 C50 1.372(7) . no
C51 C52 1.391(6) . no
C51 C56 1.379(6) . no
C52 C53 1.375(7) . no
C53 C54 1.378(7) . no
C54 C55 1.391(7) . no
C55 C56 1.386(6) . no
C57 C62 1.413(7) . no
C57 C58 1.398(7) . no
C58 C59 1.382(8) . no
C59 C60 1.397(8) . no
C60 C61 1.367(11) . no
C61 C62 1.381(7) . no
C63 C64 1.399(7) . no
C63 C68 1.392(7) . no
C64 C65 1.384(8) . no
C65 C66 1.376(9) . no
C66 C67 1.365(11) . no
C67 C68 1.394(8) . no
C69 C70 1.392(9) . no
C69 C74 1.361(7) . no
C70 C71 1.411(11) . no
C71 C72 1.345(12) . no
C72 C73 1.332(11) . no
C73 C74 1.385(11) . no
C6 H6A 0.9600 . no
C6 H6B 0.9600 . no
C6 H6C 0.9600 . no
C7 H7C 0.9600 . no
C7 H7B 0.9600 . no
C7 H7A 0.9600 . no
C8 H8B 0.9600 . no
C8 H8A 0.9600 . no
C8 H8C 0.9600 . no
C9 H9A 0.9600 . no
C9 H9C 0.9600 . no
C9 H9B 0.9600 . no
C10 H10B 0.9600 . no
C10 H10C 0.9600 . no
C10 H10A 0.9600 . no
C11 H11B 0.9700 . no
C11 H11A 0.9700 . no
C12 H12A 0.9700 . no
C12 H12B 0.9700 . no
C13 H13A 0.9700 . no
C13 H13B 0.9700 . no
C14 H14A 0.9700 . no
C14 H14B 0.9700 . no
C16 H16 0.9300 . no
C17 H17 0.9300 . no
C18 H18 0.9300 . no
C19 H19 0.9300 . no
C20 H20 0.9300 . no
C121 C126 1.32(3) . no
C121 C122 1.45(2) . no
C22 H22 0.9300 . no
C122 C123 1.37(3) . no
C23 H23 0.9300 . no
C123 C124 1.44(3) . no
C124 C125 1.31(3) . no
C24 H24 0.9300 . no
C25 H25 0.9300 . no
C125 C126 1.44(3) . no
C26 H26 0.9300 . no
C127 C132 1.38(2) . no
C127 C128 1.38(2) . no
C128 C129 1.38(3) . no
C28 H28 0.9300 . no
C29 H29 0.9300 . no
C129 C130 1.30(3) . no
C30 H30 0.9300 . no
C130 C131 1.43(2) . no
C131 C132 1.40(2) . no
C31 H31 0.9300 . no
C32 H32 0.9300 . no
C133 C134 1.3900 . no
C133 C138 1.3891 . no
C34 H34 0.9300 . no
C134 C135 1.3896 . no
C35 H35 0.9300 . no
C135 C136 1.3891 . no
C136 C137 1.3900 . no
C36 H36 0.9300 . no
C137 C138 1.3896 . no
C37 H37 0.9300 . no
C38 H38 0.9300 . no
C139 C144 1.3897 . no
C139 C140 1.3918 . no
C140 C141 1.3888 . no
C40 H40 0.9300 . no
C141 C142 1.3888 . no
C41 H41 0.9300 . no
C42 H42 0.9300 . no
C142 C143 1.3893 . no
C143 C144 1.3884 . no
C43 H43 0.9300 . no
C44 H44 0.9300 . no
C46 H46 0.9300 . no
C47 H47 0.9300 . no
C48 H48 0.9300 . no
C49 H49 0.9300 . no
C50 H50 0.9300 . no
C52 H52 0.9300 . no
C53 H53 0.9300 . no
C54 H54 0.9300 . no
C55 H55 0.9300 . no
C56 H56 0.9300 . no
C58 H58 0.9300 . no
C59 H59 0.9300 . no
C60 H60 0.9300 . no
C61 H61 0.9300 . no
C62 H62 0.9300 . no
C64 H64 0.9300 . no
C65 H65 0.9300 . no
C66 H66 0.9300 . no
C67 H67 0.9300 . no
C68 H68 0.9300 . no
C70 H70 0.9300 . no
C71 H71 0.9300 . no
C72 H72 0.9300 . no
C73 H73 0.9300 . no
C74 H74 0.9300 . no
C122 H122 0.9300 . no
C123 H123 0.9300 . no
C124 H124 0.9300 . no
C125 H125 0.9300 . no
C126 H126 0.9300 . no
C128 H128 0.9300 . no
C129 H129 0.9300 . no
C130 H130 0.9300 . no
C131 H131 0.9300 . no
C132 H132 0.9300 . no
C134 H134 0.9300 . no
C135 H135 0.9300 . no
C136 H136 0.9300 . no
C137 H137 0.9300 . no
C138 H138 0.9300 . no
C140 H140 0.9300 . no
C141 H141 0.9300 . no
C142 H142 0.9300 . no
C143 H143 0.9300 . no
C144 H144 0.9300 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br1 Br2 3.7854(7) . no
Br1 P1 3.7794(12) . no
Br1 P7 3.8049(12) . no
Br1 C6 3.721(5) . no
Br1 C126 3.73(3) . no
Br2 Br1 3.7854(7) . no
Br2 C132 3.694(16) . no
Br2 P4 3.6258(12) 4_555 no
Br2 P3 3.7744(12) 4_555 no
Br1 H7A 2.8800 . no
Br1 H62 3.0400 . no
Br1 H6C 2.7900 . no
Br1 H26 3.2100 . no
Br1 H132 3.1200 . no
Br1 H126 2.8800 . no
Br2 H56 3.0800 . no
Br2 H138 3.0900 . no
Br2 H132 2.9400 . no
Fe1 H10A 3.4200 . no
Fe1 H10B 3.4300 . no
P1 Br1 3.7794(12) . no
P1 P3 3.4094(16) . no
P1 P4 3.3715(16) . no
P1 P6 3.7562(16) . no
P1 P11 3.7649(16) . no
P1 C1 3.478(5) . no
P1 C2 3.526(5) . no
P2 P4 3.3978(17) . no
P2 P5 3.4508(18) . no
P2 C1 3.476(5) . no
P2 C5 3.388(5) . no
P2 C10 3.623(5) . no
P2 C68 3.651(5) . no
P3 Br2 3.7744(12) 4_554 no
P3 P1 3.4094(16) . no
P3 P5 3.4582(17) . no
P3 C4 3.344(5) . no
P3 C5 3.402(4) . no
P3 C9 3.554(5) . no
P3 C10 3.693(5) . no
P3 C138 3.625(9) 4_554 no
P4 Br2 3.6258(12) 4_554 no
P4 P1 3.3715(16) . no
P4 C3 3.438(5) . no
P4 C4 3.451(4) . no
P4 P2 3.3978(17) . no
P4 P8 3.6975(15) 4_554 no
P4 C138 3.666(10) 4_554 no
P5 C3 3.469(5) . no
P5 C126 3.68(3) . no
P5 P2 3.4508(18) . no
P5 C2 3.445(5) . no
P5 P3 3.4582(17) . no
P6 P11 3.7103(15) . no
P6 P1 3.7562(16) . no
P7 Br1 3.8049(12) . no
P8 P9 3.7933(14) . no
P8 P4 3.6975(15) 4_555 no
P9 P8 3.7933(14) . no
P11 P6 3.7103(15) . no
P11 P1 3.7649(16) . no
P2 H74 3.1100 . no
P3 H138 2.9500 4_554 no
P3 H38 3.1300 4_554 no
P4 H138 3.1100 4_554 no
P4 H46 3.1500 4_554 no
P5 H46 3.0600 4_554 no
P5 H20 3.1500 . no
F1 C60 3.233(12) 1_655 no
F1 C70 3.281(11) . no
F2 C13 3.087(10) . no
F2 C14 3.336(11) . no
F2 C12 3.297(11) . no
F4 C54 3.338(11) 1_655 no
F4 C55 3.338(10) 1_655 no
F5 C12 3.265(12) . no
F5 C13 3.366(13) . no
F5 C14 3.347(14) . no
F7 C60 3.157(16) 1_655 no
F8 C13 3.325(11) . no
F1 H60 2.4800 1_655 no
F1 H70 2.6500 . no
F2 H14B 2.4800 . no
F2 H11A 2.8200 . no
F2 H13B 2.1500 . no
F2 H12A 2.3500 . no
F3 H55 2.6200 1_655 no
F3 H12A 2.8600 . no
F3 H61 2.8400 1_655 no
F4 H55 2.7400 1_655 no
F4 H54 2.7300 1_655 no
F5 H11A 2.5200 . no
F5 H12A 2.3400 . no
F5 H14B 2.4400 . no
F5 H13B 2.4500 . no
F6 H55 2.8400 1_655 no
F6 H44 2.7900 . no
F6 H54 2.8300 1_655 no
F7 H60 2.3600 1_655 no
F7 H70 2.8300 . no
F8 H13B 2.6100 . no
C1 C3 2.302(7) . no
C1 C4 2.310(6) . no
C1 C7 2.624(7) . no
C1 C10 2.605(7) . no
C1 P1 3.478(5) . no
C1 P2 3.476(5) . no
C2 P1 3.526(5) . no
C2 C5 2.317(7) . no
C2 C6 2.603(7) . no
C2 C8 2.610(7) . no
C2 P5 3.445(5) . no
C2 C4 2.322(6) . no
C3 C1 2.302(7) . no
C3 P4 3.438(5) . no
C3 P5 3.469(5) . no
C3 C9 2.613(6) . no
C3 C5 2.307(7) . no
C3 C7 2.601(7) . no
C4 P3 3.344(5) . no
C4 C2 2.322(6) . no
C4 P4 3.451(4) . no
C4 C1 2.310(6) . no
C4 C8 2.611(7) . no
C4 C10 2.600(7) . no
C5 P2 3.388(5) . no
C5 P3 3.402(4) . no
C5 C2 2.317(7) . no
C5 C3 2.307(7) . no
C5 C6 2.614(7) . no
C5 C9 2.588(6) . no
C6 Br1 3.721(5) . no
C8 C51 3.542(7) 4_554 no
C9 C56 3.564(6) 4_554 no
C10 P3 3.693(5) . no
C10 P2 3.623(5) . no
C12 F5 3.265(12) . no
C12 F2 3.297(11) . no
C13 F5 3.366(13) . no
C13 F8 3.325(11) . no
C13 F2 3.087(10) . no
C14 F5 3.347(14) . no
C14 F2 3.336(11) . no
C17 C71 3.553(13) . no
C18 C72 3.576(9) . no
C19 C73 3.551(10) . no
C19 C140 3.572(9) 4_554 no
C19 C141 3.580(11) 4_554 no
C20 C122 3.548(18) . no
C20 C22 3.474(6) . no
C20 C141 3.544(10) 4_554 no
C21 C27 3.500(9) . no
C21 C28 3.512(12) . no
C22 C20 3.474(6) . no
C26 C27 3.559(12) . no
C27 C26 3.559(12) . no
C27 C21 3.500(9) . no
C27 C33 3.461(12) . no
C28 C21 3.512(12) . no
C32 C38 3.522(14) . no
C33 C27 3.461(12) . no
C38 C32 3.522(14) . no
C39 C46 3.517(8) . no
C40 C134 3.3624 . no
C46 C39 3.517(8) . no
C47 C54 3.568(7) 3_567 no
C48 C54 3.559(7) 3_567 no
C48 C49 3.520(7) 3_667 no
C49 C48 3.520(7) 3_667 no
C50 C52 3.538(7) . no
C51 C8 3.542(7) 4_555 no
C51 C57 3.541(6) . no
C52 C50 3.538(7) . no
C54 F4 3.338(11) 1_455 no
C54 C48 3.559(7) 3_567 no
C54 C47 3.568(7) 3_567 no
C55 C60 3.462(7) . no
C55 F4 3.338(10) 1_455 no
C55 C61 3.494(7) . no
C56 C58 3.474(6) . no
C56 C9 3.564(6) 4_555 no
C56 C57 3.182(6) . no
C56 C62 3.293(6) . no
C57 C51 3.541(6) . no
C57 C68 3.458(6) . no
C57 C63 3.464(6) . no
C57 C56 3.182(6) . no
C58 C56 3.474(6) . no
C59 C130 3.56(2) 2_556 no
C60 C55 3.462(7) . no
C60 F7 3.157(16) 1_455 no
C60 F1 3.233(12) 1_455 no
C61 C55 3.494(7) . no
C62 C56 3.293(6) . no
C62 C68 3.374(7) . no
C63 C57 3.464(6) . no
C64 C74 3.530(9) . no
C65 C131 3.582(16) 2_556 no
C68 C57 3.458(6) . no
C68 P2 3.651(5) . no
C68 C62 3.374(7) . no
C70 F1 3.281(11) . no
C71 C17 3.553(13) . no
C72 C18 3.576(9) . no
C73 C19 3.551(10) . no
C74 C64 3.530(9) . no
C6 H10B 2.8700 . no
C6 H7A 2.9300 . no
C7 H8B 2.9000 . no
C7 H6C 2.8600 . no
C8 H7B 2.8600 . no
C8 H9B 3.0000 . no
C9 H10A 2.8700 . no
C9 H8C 2.8600 . no
C10 H6B 2.9500 . no
C10 H9C 2.7900 . no
C11 H128 3.0800 . no
C11 H28 2.8800 . no
C11 H16 2.6100 . no
C12 H144 2.7000 . no
C12 H128 3.0700 . no
C12 H44 2.6600 . no
C13 H50 2.7100 . no
C13 H58 2.9700 . no
C14 H70 2.5900 . no
C15 H122 2.8200 . no
C15 H22 2.7100 . no
C16 H11B 3.0800 . no
C16 H11A 2.7700 . no
C17 H67 3.0200 1_655 no
C20 H141 2.8800 4_554 no
C21 H20 3.0800 . no
C121 C127 3.500(16) . no
C122 C20 3.548(18) . no
C22 H11B 3.0900 . no
C24 H47 3.0600 4_554 no
C126 Br1 3.73(3) . no
C126 P5 3.68(3) . no
C126 C132 3.60(3) . no
C126 C127 3.51(3) . no
C127 C133 3.45(2) . no
C127 C126 3.51(3) . no
C127 C121 3.500(16) . no
C127 C138 3.565(18) . no
C28 H11B 2.7300 . no
C28 H12B 2.9300 . no
C29 H71 3.0800 2_646 no
C130 C59 3.56(2) 2_546 no
C131 C65 3.582(16) 2_546 no
C31 H59 2.9400 2_546 no
C132 C126 3.60(3) . no
C132 C138 3.47(2) . no
C132 Br2 3.694(16) . no
C133 C127 3.45(2) . no
C34 H12B 2.8900 . no
C34 H10C 3.0800 4_655 no
C134 C40 3.3624 . no
C138 C132 3.47(2) . no
C138 C127 3.565(18) . no
C138 P4 3.666(10) 4_555 no
C138 P3 3.625(9) 4_555 no
C39 H134 2.8900 . no
C140 C19 3.572(9) 4_555 no
C40 H134 3.0800 . no
C141 C20 3.544(10) 4_555 no
C141 C19 3.580(11) 4_555 no
C42 H49 2.9100 3_667 no
C43 H49 3.0500 3_667 no
C43 H9A 2.8500 4_655 no
C44 H12A 2.7100 . no
C45 H52 2.6900 . no
C47 H53 3.0700 3_567 no
C47 H54 2.9500 3_567 no
C48 H54 2.9100 3_567 no
C48 H49 3.0700 3_667 no
C49 H48 2.9800 3_667 no
C50 H13B 2.9700 . no
C50 H52 2.8400 . no
C50 H13A 2.9900 . no
C51 H8C 2.6900 4_555 no
C52 H8C 3.0500 4_555 no
C56 H9B 2.8000 4_555 no
C56 H8C 2.7400 4_555 no
C57 H56 3.0000 . no
C58 H14A 2.9200 . no
C58 H13A 2.8100 . no
C59 H130 3.0900 2_556 no
C60 H130 3.0400 2_556 no
C62 H56 2.8800 . no
C64 H14A 3.0800 . no
C65 H131 2.9100 2_556 no
C65 H31 2.9400 2_556 no
C66 H130 3.0900 2_556 no
C66 H31 3.0600 2_556 no
C69 H64 2.7300 . no
C70 H14B 2.7600 . no
C70 H14A 3.0300 . no
C124 H47 3.0500 4_554 no
C128 H12B 3.0200 . no
C128 H11B 3.0200 . no
C130 H59 2.9800 2_546 no
C131 H59 2.9200 2_546 no
C133 H40 2.9200 . no
C134 H12B 3.0600 . no
C136 H73 2.9800 4_555 no
C140 H19 3.0000 4_555 no
C143 H49 3.0900 3_667 no
C143 H9A 2.8900 4_655 no
C144 H12A 2.8500 . no
H6B C10 2.9500 . no
H6B H10B 2.3800 . no
H6B H68 2.4900 . no
H6C C7 2.8600 . no
H6C Br1 2.7900 . no
H6C H7A 2.3200 . no
H7A Br1 2.8800 . no
H7A H6C 2.3200 . no
H7A C6 2.9300 . no
H7B H8B 2.3300 . no
H7B C8 2.8600 . no
H8B C7 2.9000 . no
H8B H53 2.5100 2_546 no
H8B H7B 2.3300 . no
H8C C56 2.7400 4_554 no
H8C H9B 2.4100 . no
H8C C52 3.0500 4_554 no
H8C C9 2.8600 . no
H8C C51 2.6900 4_554 no
H9A C43 2.8500 4_454 no
H9A C143 2.8900 4_454 no
H9B H8C 2.4100 . no
H9B C8 3.0000 . no
H9B H56 2.4500 4_554 no
H9B C56 2.8000 4_554 no
H9C H10A 2.2400 . no
H9C C10 2.7900 . no
H10A C9 2.8700 . no
H10A Fe1 3.4200 . no
H10A H9C 2.2400 . no
H10B Fe1 3.4300 . no
H10B H6B 2.3800 . no
H10B C6 2.8700 . no
H10C H34 2.5900 4_454 no
H10C C34 3.0800 4_454 no
H11A H12A 2.5500 . no
H11A C16 2.7700 . no
H11A F5 2.5200 . no
H11A F2 2.8200 . no
H11A H16 2.1400 . no
H11B C22 3.0900 . no
H11B C128 3.0200 . no
H11B C16 3.0800 . no
H11B H28 2.1900 . no
H11B C28 2.7300 . no
H11B H128 2.5100 . no
H11B H16 2.5800 . no
H12A F2 2.3500 . no
H12A F3 2.8600 . no
H12A C144 2.8500 . no
H12A H144 2.1900 . no
H12A H44 2.0600 . no
H12A C44 2.7100 . no
H12A H11A 2.5500 . no
H12A F5 2.3400 . no
H12B C28 2.9300 . no
H12B H128 2.5100 . no
H12B C34 2.8900 . no
H12B H34 2.5500 . no
H12B C128 3.0200 . no
H12B C134 3.0600 . no
H13A C58 2.8100 . no
H13A H50 2.3700 . no
H13A C50 2.9900 . no
H13A H58 2.3100 . no
H13B F5 2.4500 . no
H13B F8 2.6100 . no
H13B H50 2.5400 . no
H13B F2 2.1500 . no
H13B C50 2.9700 . no
H13B H14B 2.5200 . no
H14A H70 2.5100 . no
H14A C70 3.0300 . no
H14A C58 2.9200 . no
H14A C64 3.0800 . no
H14A H58 2.4900 . no
H14B F5 2.4400 . no
H14B C70 2.7600 . no
H14B H13B 2.5200 . no
H14B H70 2.1400 . no
H14B F2 2.4800 . no
H16 H11A 2.1400 . no
H16 H11B 2.5800 . no
H16 C11 2.6100 . no
H17 H67 2.3900 1_655 no
H19 H40 2.5800 4_554 no
H19 H140 2.5500 4_554 no
H19 C140 3.0000 4_554 no
H20 C21 3.0800 . no
H20 P5 3.1500 . no
H20 H140 2.5500 4_554 no
H22 C15 2.7100 . no
H26 Br1 3.2100 . no
H28 H11B 2.1900 . no
H28 C11 2.8800 . no
H29 H71 2.4700 2_646 no
H30 H71 2.5600 2_646 no
H30 H60 2.5800 2_546 no
H31 H59 2.5300 2_546 no
H31 C65 2.9400 2_546 no
H31 C66 3.0600 2_546 no
H34 H10C 2.5900 4_655 no
H34 H12B 2.5500 . no
H38 P3 3.1300 4_555 no
H40 H19 2.5800 4_555 no
H40 C133 2.9200 . no
H42 H49 2.4400 3_667 no
H44 F6 2.7900 . no
H44 H12A 2.0600 . no
H44 C12 2.6600 . no
H46 P5 3.0600 4_555 no
H46 P4 3.1500 4_555 no
H47 C24 3.0600 4_555 no
H47 C124 3.0500 4_555 no
H48 C49 2.9800 3_667 no
H49 C143 3.0900 3_667 no
H49 C48 3.0700 3_667 no
H49 H42 2.4400 3_667 no
H49 C42 2.9100 3_667 no
H49 C43 3.0500 3_667 no
H50 H13B 2.5400 . no
H50 C13 2.7100 . no
H50 H13A 2.3700 . no
H52 C50 2.8400 . no
H52 C45 2.6900 . no
H53 C47 3.0700 3_567 no
H53 H8B 2.5100 2_556 no
H54 F4 2.7300 1_455 no
H54 F6 2.8300 1_455 no
H54 H124 2.5300 2_556 no
H54 C47 2.9500 3_567 no
H54 C48 2.9100 3_567 no
H55 F4 2.7400 1_455 no
H55 F6 2.8400 1_455 no
H55 F3 2.6200 1_455 no
H56 C62 2.8800 . no
H56 C57 3.0000 . no
H56 Br2 3.0800 . no
H56 H9B 2.4500 4_555 no
H58 H14A 2.4900 . no
H58 C13 2.9700 . no
H58 H13A 2.3100 . no
H59 C131 2.9200 2_556 no
H59 H125 2.4200 2_556 no
H59 C130 2.9800 2_556 no
H59 C31 2.9400 2_556 no
H59 H131 2.5900 2_556 no
H59 H31 2.5300 2_556 no
H60 F7 2.3600 1_455 no
H60 F1 2.4800 1_455 no
H60 H30 2.5800 2_556 no
H61 F3 2.8400 1_455 no
H62 Br1 3.0400 . no
H64 C69 2.7300 . no
H65 H131 2.5900 2_556 no
H67 C17 3.0200 1_455 no
H67 H17 2.3900 1_455 no
H68 H6B 2.4900 . no
H70 H14B 2.1400 . no
H70 H14A 2.5100 . no
H70 F1 2.6500 . no
H70 C14 2.5900 . no
H70 F7 2.8300 . no
H71 H29 2.4700 2_656 no
H71 C29 3.0800 2_656 no
H71 H129 2.4300 2_656 no
H71 H30 2.5600 2_656 no
H73 C136 2.9800 4_554 no
H74 P2 3.1100 . no
H122 C15 2.8200 . no
H124 H54 2.5300 2_546 no
H125 H59 2.4200 2_546 no
H126 Br1 2.8800 . no
H128 C11 3.0800 . no
H128 H12B 2.5100 . no
H128 C12 3.0700 . no
H128 H11B 2.5100 . no
H129 H71 2.4300 2_646 no
H130 C66 3.0900 2_546 no
H130 C59 3.0900 2_546 no
H130 C60 3.0400 2_546 no
H131 H65 2.5900 2_546 no
H131 H59 2.5900 2_546 no
H131 C65 2.9100 2_546 no
H132 Br2 2.9400 . no
H132 Br1 3.1200 . no
H134 C39 2.8900 . no
H134 C40 3.0800 . no
H138 Br2 3.0900 . no
H138 P4 3.1100 4_555 no
H138 P3 2.9500 4_555 no
H140 H20 2.5500 4_555 no
H140 H19 2.5500 4_555 no
H141 C20 2.8800 4_555 no
H144 H12A 2.1900 . no
H144 C12 2.7000 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6C Br1 0.9600 2.7900 3.721(5) 164.00 . yes
C7 H7A Br1 0.9600 2.8800 3.838(5) 177.00 . yes
C12 H12A F2 0.9700 2.3500 3.297(11) 166.00 . yes
C13 H13B F2 0.9700 2.1500 3.087(10) 162.00 . yes
C14 H14B F2 0.9700 2.4800 3.336(11) 147.00 . yes
C60 H60 F1 0.9300 2.4800 3.233(12) 138.00 1_455 yes
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_2
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 Br1 Cu1 P1 -178.61(4) . . . no
Cu2 Br1 Cu1 P6 64.47(4) . . . no
Cu2 Br1 Cu1 P11 -58.84(4) . . . no
Cu1 Br1 Cu2 Br2 178.96(2) . . . no
Cu1 Br1 Cu2 P7 -66.89(4) . . . no
Cu1 Br1 Cu2 P10 63.44(4) . . . no
Cu3 Br2 Cu2 Br1 179.52(2) . . . no
Cu3 Br2 Cu2 P7 67.05(4) . . . no
Cu3 Br2 Cu2 P10 -65.90(4) . . . no
Cu2 Br2 Cu3 P8 -62.69(4) . . . no
Cu2 Br2 Cu3 P9 63.55(4) . . . no
Cu2 Br2 Cu3 P4 -171.99(4) . . 4_555 no
Br1 Cu1 P1 Fe1 7.61(13) . . . no
P6 Cu1 P1 Fe1 124.88(11) . . . no
P11 Cu1 P1 Fe1 -115.88(12) . . . no
Br1 Cu1 P1 P2 102.33(7) . . . no
P6 Cu1 P1 P2 -140.39(7) . . . no
P11 Cu1 P1 P2 -21.16(9) . . . no
Br1 Cu1 P1 P5 -90.53(7) . . . no
P6 Cu1 P1 P5 26.75(9) . . . no
P11 Cu1 P1 P5 145.98(7) . . . no
P11 Cu1 P6 C21 -170.47(16) . . . no
P1 Cu1 P6 C21 -50.89(17) . . . no
P1 Cu1 P11 C63 51.04(16) . . . no
P6 Cu1 P11 C63 170.53(16) . . . no
Br1 Cu1 P11 C69 175.33(17) . . . no
Br1 Cu1 P11 C14 56.63(15) . . . no
P1 Cu1 P11 C14 173.35(14) . . . no
P6 Cu1 P11 C14 -67.16(15) . . . no
Br1 Cu1 P11 C63 -65.67(16) . . . no
P1 Cu1 P11 C69 -67.96(18) . . . no
Br1 Cu1 P6 C11 -63.89(16) . . . no
P1 Cu1 P6 C11 -177.45(16) . . . no
Br1 Cu1 P6 C21 62.68(16) . . . no
P6 Cu1 P11 C69 51.54(18) . . . no
P11 Cu1 P6 C15 -53.14(16) . . . no
P1 Cu1 P6 C15 66.44(16) . . . no
P11 Cu1 P6 C11 62.97(16) . . . no
Br1 Cu1 P6 C15 -180.00(15) . . . no
P10 Cu2 P7 C11 -54.61(16) . . . no
Br2 Cu2 P7 C11 176.72(15) . . . no
Br1 Cu2 P7 C12 -178.08(15) . . . no
Br2 Cu2 P7 C12 -71.73(15) . . . no
Br1 Cu2 P7 C27 -53.1(3) . . . no
Br2 Cu2 P7 C27 53.3(3) . . . no
P7 Cu2 P10 C14 52.30(15) . . . no
Br1 Cu2 P10 C57 50.97(17) . . . no
Br2 Cu2 P10 C57 -56.55(17) . . . no
P7 Cu2 P10 C57 175.12(16) . . . no
P10 Cu2 P7 C12 56.94(16) . . . no
Br2 Cu2 P10 C13 68.09(14) . . . no
P7 Cu2 P10 C13 -60.24(15) . . . no
Br1 Cu2 P10 C14 -71.86(15) . . . no
Br2 Cu2 P10 C14 -179.38(14) . . . no
Br1 Cu2 P7 C11 70.37(16) . . . no
Br1 Cu2 P10 C13 175.60(14) . . . no
P10 Cu2 P7 C27 -178.1(3) . . . no
P8 Cu3 P9 C13 61.82(15) . . . no
P4 Cu3 P9 C13 -175.48(14) 4_555 . . no
P8 Cu3 P9 C45 -55.74(14) . . . no
P4 Cu3 P9 C45 66.96(14) 4_555 . . no
Br2 Cu3 P8 C12 63.92(16) . . . no
P9 Cu3 P8 C12 -62.02(16) . . . no
P4 Cu3 P8 C12 168.04(15) 4_555 . . no
Br2 Cu3 P9 C45 178.53(13) . . . no
P4 Cu3 P8 C33 43.9(3) 4_555 . . no
Br2 Cu3 P8 C39 179.1(2) . . . no
P9 Cu3 P8 C39 53.1(2) . . . no
P4 Cu3 P8 C39 -76.8(2) 4_555 . . no
Br2 Cu3 P9 C13 -63.91(14) . . . no
Br2 Cu3 P4 Fe1 66.06(13) 4_554 4_554 . no
P8 Cu3 P4 Fe1 -179.57(12) 4_554 4_554 . no
P9 Cu3 P4 Fe1 -53.35(14) 4_554 4_554 . no
Br2 Cu3 P4 P3 -19.23(7) 4_554 4_554 . no
P8 Cu3 P4 P3 95.15(7) 4_554 4_554 . no
P9 Cu3 P4 P3 -138.64(7) 4_554 4_554 . no
Br2 Cu3 P9 C51 57.69(16) . . . no
P8 Cu3 P9 C51 -176.59(16) . . . no
P4 Cu3 P9 C51 -53.89(17) 4_555 . . no
Br2 Cu3 P8 C33 -60.2(3) . . . no
P9 Cu3 P8 C33 173.8(3) . . . no
Br2 Cu3 P4 P5 177.47(8) 4_554 4_554 . no
P8 Cu3 P4 P5 -68.16(9) 4_554 4_554 . no
P9 Cu3 P4 P5 58.06(10) 4_554 4_554 . no
C5 Fe1 P2 P3 -94.76(13) . . . no
P2 Fe1 C5 C1 -98.1(3) . . . no
P3 Fe1 C5 C1 -151.6(3) . . . no
P5 Fe1 P3 P2 -91.51(6) . . . no
C1 Fe1 P3 P2 69.36(19) . . . no
C3 Fe1 P3 P2 160.79(18) . . . no
C4 Fe1 P3 P2 133.69(13) . . . no
P4 Fe1 C5 C1 162.3(2) . . . no
P1 Fe1 P3 P2 -38.56(5) . . . no
P4 Fe1 P3 P2 -127.79(7) . . . no
C4 Fe1 P4 P3 90.22(14) . . . no
C5 Fe1 P4 P3 63.6(2) . . . no
P1 Fe1 P4 P5 40.21(5) . . . no
P2 Fe1 P4 P5 93.19(6) . . . no
P3 Fe1 P4 P5 132.24(7) . . . no
C2 Fe1 P4 P5 -68.69(18) . . . no
C3 Fe1 P4 P5 -96.91(14) . . . no
C4 Fe1 P4 P5 -137.54(14) . . . no
C5 Fe1 P4 P5 -164.2(2) . . . no
P1 Fe1 P4 Cu3 168.12(12) . . 4_554 no
P2 Fe1 P4 Cu3 -138.90(12) . . 4_554 no
P3 Fe1 P4 Cu3 -99.85(13) . . 4_554 no
P5 Fe1 P4 Cu3 127.91(14) . . 4_554 no
C2 Fe1 P4 Cu3 59.2(2) . . 4_554 no
C3 Fe1 P4 Cu3 31.00(18) . . 4_554 no
C4 Fe1 P4 Cu3 -9.63(19) . . 4_554 no
C5 Fe1 P4 Cu3 -36.3(2) . . 4_554 no
P1 Fe1 C2 C3 -149.8(3) . . . no
P2 Fe1 C2 C3 159.1(2) . . . no
P4 Fe1 C2 C3 -46.7(3) . . . no
P5 Fe1 C2 C3 -95.7(3) . . . no
C1 Fe1 C2 C3 118.3(4) . . . no
C2 Fe1 C5 C10 157.4(5) . . . no
C3 Fe1 C5 C10 -159.1(5) . . . no
C4 Fe1 C5 C10 -121.0(5) . . . no
P5 Fe1 P1 Cu1 -116.16(13) . . . no
P1 Fe1 P4 P3 -92.03(5) . . . no
P2 Fe1 P4 P3 -39.04(5) . . . no
P5 Fe1 P4 P3 -132.24(7) . . . no
C2 Fe1 P4 P3 159.08(18) . . . no
C3 Fe1 P4 P3 130.86(14) . . . no
P2 Fe1 P5 P1 36.83(5) . . . no
P3 Fe1 P5 P1 89.76(5) . . . no
P4 Fe1 P5 P1 125.97(7) . . . no
C1 Fe1 P5 P1 -71.57(19) . . . no
C2 Fe1 P5 P1 -99.52(14) . . . no
C3 Fe1 P5 P1 -140.05(13) . . . no
C4 Fe1 P5 P1 -167.46(18) . . . no
P1 Fe1 P5 P4 -125.97(7) . . . no
P2 Fe1 P5 P4 -89.15(5) . . . no
P3 Fe1 P5 P4 -36.22(5) . . . no
C1 Fe1 P5 P4 162.46(19) . . . no
C2 Fe1 P5 P4 134.51(14) . . . no
C3 Fe1 P5 P4 93.98(13) . . . no
C4 Fe1 P5 P4 66.57(18) . . . no
C5 Fe1 P3 P2 93.78(14) . . . no
P1 Fe1 P3 P4 89.23(5) . . . no
P2 Fe1 P3 P4 127.79(7) . . . no
P5 Fe1 P3 P4 36.27(5) . . . no
C1 Fe1 P3 P4 -162.85(18) . . . no
C3 Fe1 P3 P4 -71.43(18) . . . no
C4 Fe1 P3 P4 -98.53(13) . . . no
C5 Fe1 P3 P4 -138.44(14) . . . no
C1 Fe1 C5 C10 120.4(5) . . . no
P2 Fe1 P1 Cu1 112.38(13) . . . no
P3 Fe1 P1 Cu1 150.85(12) . . . no
P4 Fe1 P1 Cu1 -156.36(12) . . . no
C5 Fe1 C1 C6 -119.9(6) . . . no
C1 Fe1 P1 Cu1 16.74(19) . . . no
C2 Fe1 P1 Cu1 -23.55(19) . . . no
C3 Fe1 P1 Cu1 -51.2(2) . . . no
C5 Fe1 P1 Cu1 47.4(2) . . . no
P3 Fe1 P1 P2 38.47(5) . . . no
P4 Fe1 P1 P2 91.26(5) . . . no
P5 Fe1 P1 P2 131.46(6) . . . no
C1 Fe1 P1 P2 -95.65(15) . . . no
C2 Fe1 P1 P2 -135.93(15) . . . no
C3 Fe1 P1 P2 -163.6(2) . . . no
C5 Fe1 P1 P2 -65.02(18) . . . no
P2 Fe1 P1 P5 -131.46(6) . . . no
P3 Fe1 P1 P5 -92.99(5) . . . no
P4 Fe1 P1 P5 -40.20(5) . . . no
C1 Fe1 P1 P5 132.90(15) . . . no
C2 Fe1 P1 P5 92.61(15) . . . no
C3 Fe1 P1 P5 65.0(2) . . . no
C5 Fe1 P1 P5 163.53(18) . . . no
P2 Fe1 C4 C5 -48.6(3) . . . no
P3 Fe1 C4 C5 -95.7(3) . . . no
P4 Fe1 C4 C5 -149.0(2) . . . no
P5 Fe1 C4 C5 162.8(2) . . . no
C1 Fe1 C4 C5 37.8(3) . . . no
C2 Fe1 C4 C5 80.7(3) . . . no
C3 Fe1 C4 C5 118.2(4) . . . no
P2 Fe1 C4 C9 71.6(4) . . . no
P3 Fe1 C4 C9 24.5(4) . . . no
P4 Fe1 C4 C9 -28.8(4) . . . no
P3 Fe1 P2 P1 -128.72(7) . . . no
P4 Fe1 P2 P1 -89.70(5) . . . no
P5 Fe1 P2 P1 -36.79(5) . . . no
C1 Fe1 P2 P1 96.15(14) . . . no
C2 Fe1 P2 P1 71.2(2) . . . no
C4 Fe1 P2 P1 165.40(16) . . . no
C5 Fe1 P2 P1 136.52(13) . . . no
P1 Fe1 P2 P3 128.72(7) . . . no
P4 Fe1 P2 P3 39.02(5) . . . no
P5 Fe1 P2 P3 91.93(5) . . . no
C1 Fe1 P2 P3 -135.13(14) . . . no
C2 Fe1 P2 P3 -160.1(2) . . . no
C4 Fe1 P2 P3 -65.88(16) . . . no
P1 Fe1 C1 C2 -97.4(3) . . . no
P2 Fe1 C1 C2 -151.5(2) . . . no
P3 Fe1 C1 C2 158.9(2) . . . no
P5 Fe1 C1 C2 -46.7(3) . . . no
C3 Fe1 C1 C2 38.0(3) . . . no
C4 Fe1 C1 C2 81.7(3) . . . no
C5 Fe1 C1 C2 119.3(4) . . . no
P1 Fe1 C1 C5 143.3(3) . . . no
P2 Fe1 C1 C5 89.2(3) . . . no
P3 Fe1 C1 C5 39.6(3) . . . no
P5 Fe1 C1 C5 -166.0(2) . . . no
C2 Fe1 C1 C5 -119.3(4) . . . no
C3 Fe1 C1 C5 -81.3(3) . . . no
C4 Fe1 C1 C5 -37.6(3) . . . no
P1 Fe1 C1 C6 23.4(5) . . . no
P2 Fe1 C1 C6 -30.8(4) . . . no
P3 Fe1 C1 C6 -80.3(5) . . . no
P5 Fe1 C1 C6 74.1(5) . . . no
C2 Fe1 C1 C6 120.8(5) . . . no
C3 Fe1 C1 C6 158.8(5) . . . no
C4 Fe1 C1 C6 -157.5(5) . . . no
P4 Fe1 C3 C8 25.5(4) . . . no
P5 Fe1 C3 C8 -28.5(4) . . . no
C1 Fe1 C3 C8 -158.3(5) . . . no
C2 Fe1 C3 C8 -120.7(5) . . . no
C4 Fe1 C3 C8 120.3(5) . . . no
C5 Fe1 C3 C8 158.1(5) . . . no
C4 Fe1 C2 C7 156.3(5) . . . no
C5 Fe1 C2 C7 -160.5(5) . . . no
C5 Fe1 C2 C1 -37.5(3) . . . no
P3 Fe1 C3 C4 -44.8(3) . . . no
P4 Fe1 C3 C4 -94.9(2) . . . no
P5 Fe1 C3 C4 -148.8(2) . . . no
C1 Fe1 C3 C4 81.4(3) . . . no
P1 Fe1 C5 C1 -51.1(3) . . . no
P2 Fe1 C4 C3 -166.8(2) . . . no
P3 Fe1 C4 C3 146.1(2) . . . no
P4 Fe1 C4 C3 92.8(2) . . . no
P1 Fe1 C2 C1 91.9(3) . . . no
P2 Fe1 C2 C1 40.8(3) . . . no
P4 Fe1 C2 C1 -165.0(2) . . . no
P5 Fe1 C2 C1 146.0(2) . . . no
C3 Fe1 C2 C1 -118.3(4) . . . no
C4 Fe1 C2 C1 -80.7(3) . . . no
C5 Fe1 C3 C2 -81.2(3) . . . no
P1 Fe1 C3 C4 163.7(2) . . . no
P4 Fe1 C5 C4 43.7(3) . . . no
C1 Fe1 C5 C4 -118.5(4) . . . no
C2 Fe1 C5 C4 -81.6(3) . . . no
C2 Fe1 C3 C4 118.9(4) . . . no
C4 Fe1 C2 C3 37.6(3) . . . no
C5 Fe1 C2 C3 80.8(3) . . . no
P1 Fe1 C2 C7 -31.1(4) . . . no
P2 Fe1 C2 C7 -82.1(5) . . . no
P4 Fe1 C2 C7 72.0(5) . . . no
P5 Fe1 C2 C7 23.0(4) . . . no
C1 Fe1 C2 C7 -123.0(5) . . . no
C3 Fe1 C2 C7 118.7(6) . . . no
C4 Fe1 C3 C2 -118.9(4) . . . no
C5 Fe1 C4 C3 -118.2(4) . . . no
P2 Fe1 C5 C4 143.4(2) . . . no
P3 Fe1 C5 C4 89.9(3) . . . no
P3 Fe1 C3 C2 -163.8(2) . . . no
P4 Fe1 C3 C2 146.2(3) . . . no
C3 Fe1 C5 C4 -38.1(3) . . . no
P1 Fe1 C5 C10 69.4(4) . . . no
C5 Fe1 C3 C4 37.7(3) . . . no
P1 Fe1 C3 C8 -76.0(5) . . . no
P1 Fe1 C3 C2 44.7(4) . . . no
P3 Fe1 C3 C8 75.5(5) . . . no
P5 Fe1 C4 C9 -76.9(5) . . . no
P5 Fe1 C3 C2 92.3(3) . . . no
C1 Fe1 C3 C2 -37.5(3) . . . no
C5 Fe1 C4 C9 120.2(5) . . . no
C4 Fe1 C5 C1 118.5(4) . . . no
P1 Fe1 C5 C4 -169.6(2) . . . no
C2 Fe1 C4 C9 -159.0(5) . . . no
P3 Fe1 C5 C10 -31.1(4) . . . no
C1 Fe1 C4 C9 158.1(5) . . . no
P2 Fe1 C5 C10 22.4(4) . . . no
C3 Fe1 C4 C9 -121.6(5) . . . no
C2 Fe1 C4 C3 -37.5(3) . . . no
P4 Fe1 C5 C10 -77.3(5) . . . no
C3 Fe1 C5 C1 80.5(3) . . . no
P5 Fe1 C4 C3 44.6(3) . . . no
C1 Fe1 C4 C3 -80.4(3) . . . no
C2 Fe1 C5 C1 37.0(3) . . . no
Cu1 P1 P2 Fe1 -145.62(7) . . . no
P5 P1 P2 Fe1 45.44(6) . . . no
Cu1 P1 P5 Fe1 145.88(8) . . . no
P5 P1 P2 P3 -1.73(9) . . . no
Cu1 P1 P2 P3 167.21(6) . . . no
Fe1 P1 P2 P3 -47.17(6) . . . no
P2 P1 P5 P4 3.52(9) . . . no
Cu1 P1 P5 P4 -165.16(6) . . . no
Fe1 P1 P5 P4 48.96(5) . . . no
P2 P1 P5 Fe1 -45.44(6) . . . no
P1 P2 P3 Fe1 47.03(6) . . . no
P1 P2 P3 P4 -0.80(9) . . . no
Fe1 P2 P3 P4 -47.83(6) . . . no
P2 P3 P4 P5 3.05(9) . . . no
Fe1 P3 P4 Cu3 148.67(7) . . 4_554 no
P2 P3 P4 Fe1 47.75(6) . . . no
Fe1 P3 P4 P5 -44.70(6) . . . no
P2 P3 P4 Cu3 -163.58(6) . . 4_554 no
Cu3 P4 P5 P1 160.28(7) 4_554 . . no
Cu3 P4 P5 Fe1 -150.91(9) 4_554 . . no
P3 P4 P5 P1 -4.04(9) . . . no
Fe1 P4 P5 P1 -48.81(5) . . . no
P3 P4 P5 Fe1 44.77(6) . . . no
C15 P6 C21 C22 36.1(4) . . . no
Cu1 P6 C21 C22 159.4(3) . . . no
C11 P6 C21 C22 -69.5(4) . . . no
Cu1 P6 C21 C26 -24.0(5) . . . no
C15 P6 C21 C26 -147.3(5) . . . no
Cu1 P6 C15 C16 111.2(5) . . . no
C11 P6 C21 C26 107.1(5) . . . no
C21 P6 C11 P7 -83.2(3) . . . no
C21 P6 C15 C20 65.2(4) . . . no
Cu1 P6 C11 P7 51.0(3) . . . no
C11 P6 C15 C20 172.8(4) . . . no
C11 P6 C15 C16 -12.4(5) . . . no
C15 P6 C11 P7 172.7(2) . . . no
C21 P6 C15 C16 -120.0(5) . . . no
Cu1 P6 C15 C20 -63.6(4) . . . no
C12 P7 C27 C28 -58.7(9) . . . no
Cu2 P7 C12 P8 55.0(2) . . . no
C27 P7 C12 P8 -81.7(4) . . . no
C11 P7 C27 C28 41.5(9) . . . no
Cu2 P7 C11 P6 -55.0(3) . . . no
Cu2 P7 C27 C28 171.3(8) . . . no
C11 P7 C12 P8 176.6(2) . . . no
C27 P7 C11 P6 81.1(4) . . . no
Cu2 P7 C27 C32 -6.6(8) . . . no
C11 P7 C27 C32 -136.4(6) . . . no
C12 P7 C11 P6 -175.8(2) . . . no
C12 P7 C27 C32 123.5(6) . . . no
C33 P8 C12 P7 82.3(4) . . . no
Cu3 P8 C12 P7 -51.0(3) . . . no
C12 P8 C33 C38 -118.3(8) . . . no
C39 P8 C12 P7 -172.4(3) . . . no
C39 P8 C33 C38 137.5(8) . . . no
Cu3 P8 C33 C38 12.0(9) . . . no
Cu3 P8 C39 C40 82.2(6) . . . no
C33 P8 C39 C44 128.5(6) . . . no
C12 P8 C39 C40 -153.9(5) . . . no
C12 P8 C39 C44 23.3(6) . . . no
C39 P8 C33 C34 -43.7(8) . . . no
C12 P8 C33 C34 60.5(8) . . . no
Cu3 P8 C39 C44 -100.7(6) . . . no
C33 P8 C39 C40 -48.6(6) . . . no
Cu3 P8 C33 C34 -169.2(7) . . . no
C45 P9 C13 P10 170.4(2) . . . no
C51 P9 C45 C50 -84.9(4) . . . no
C45 P9 C51 C56 -164.1(3) . . . no
C51 P9 C13 P10 -81.8(3) . . . no
C13 P9 C45 C50 21.2(4) . . . no
Cu3 P9 C45 C46 -34.5(4) . . . no
C13 P9 C45 C46 -159.6(3) . . . no
Cu3 P9 C13 P10 48.1(2) . . . no
Cu3 P9 C51 C56 -39.4(4) . . . no
C13 P9 C51 C56 89.1(4) . . . no
C13 P9 C51 C52 -88.3(4) . . . no
Cu3 P9 C45 C50 146.4(3) . . . no
Cu3 P9 C51 C52 143.2(3) . . . no
C45 P9 C51 C52 18.5(4) . . . no
C51 P9 C45 C46 94.3(4) . . . no
C13 P10 C14 P11 177.9(2) . . . no
C14 P10 C13 P9 -173.3(2) . . . no
C57 P10 C13 P9 81.1(3) . . . no
Cu2 P10 C14 P11 55.4(2) . . . no
C13 P10 C57 C62 -133.8(4) . . . no
C14 P10 C57 C62 124.7(4) . . . no
C57 P10 C14 P11 -75.3(3) . . . no
C14 P10 C57 C58 -56.8(4) . . . no
Cu2 P10 C13 P9 -50.6(2) . . . no
Cu2 P10 C57 C62 -4.1(4) . . . no
C13 P10 C57 C58 44.7(4) . . . no
Cu2 P10 C57 C58 174.5(3) . . . no
C14 P11 C63 C64 72.5(4) . . . no
C63 P11 C69 C70 111.6(6) . . . no
Cu1 P11 C63 C64 -159.1(3) . . . no
Cu1 P11 C63 C68 20.9(4) . . . no
C63 P11 C14 P10 82.9(3) . . . no
C69 P11 C63 C68 146.7(4) . . . no
C14 P11 C63 C68 -107.4(4) . . . no
Cu1 P11 C69 C70 -121.1(5) . . . no
C14 P11 C69 C74 -175.3(5) . . . no
C69 P11 C14 P10 -171.7(2) . . . no
Cu1 P11 C14 P10 -46.4(3) . . . no
C63 P11 C69 C74 -68.5(5) . . . no
C14 P11 C69 C70 4.8(6) . . . no
C69 P11 C63 C64 -33.4(4) . . . no
Cu1 P11 C69 C74 58.8(5) . . . no
C5 C1 C2 C7 -176.9(5) . . . no
C6 C1 C2 C7 -1.4(9) . . . no
Fe1 C1 C5 C4 60.1(3) . . . no
C6 C1 C2 C3 174.9(5) . . . no
Fe1 C1 C2 C7 123.6(5) . . . no
Fe1 C1 C2 C3 -60.1(3) . . . no
C6 C1 C2 Fe1 -125.0(5) . . . no
C5 C1 C2 C3 -0.5(6) . . . no
C2 C1 C5 C4 0.2(5) . . . no
C6 C1 C5 C4 -175.3(4) . . . no
C6 C1 C5 Fe1 124.6(5) . . . no
Fe1 C1 C5 C10 -123.5(5) . . . no
C2 C1 C5 Fe1 -60.0(4) . . . no
C6 C1 C5 C10 1.1(8) . . . no
C5 C1 C2 Fe1 59.6(3) . . . no
C2 C1 C5 C10 176.5(4) . . . no
C1 C2 C3 Fe1 60.4(3) . . . no
Fe1 C2 C3 C4 -59.8(3) . . . no
C1 C2 C3 C4 0.7(6) . . . no
C7 C2 C3 C4 177.1(5) . . . no
Fe1 C2 C3 C8 124.1(5) . . . no
C7 C2 C3 Fe1 -123.1(5) . . . no
C7 C2 C3 C8 1.0(8) . . . no
C1 C2 C3 C8 -175.5(5) . . . no
Fe1 C3 C4 C5 -60.8(3) . . . no
Fe1 C3 C4 C9 122.6(4) . . . no
C8 C3 C4 Fe1 -123.7(5) . . . no
C8 C3 C4 C5 175.6(5) . . . no
C2 C3 C4 Fe1 60.2(3) . . . no
C2 C3 C4 C5 -0.6(5) . . . no
C8 C3 C4 C9 -1.0(8) . . . no
C2 C3 C4 C9 -177.1(4) . . . no
C3 C4 C5 C10 -176.1(4) . . . no
Fe1 C4 C5 C1 -60.4(3) . . . no
C3 C4 C5 C1 0.2(5) . . . no
C9 C4 C5 C1 176.9(4) . . . no
C9 C4 C5 C10 0.6(7) . . . no
Fe1 C4 C5 C10 123.3(5) . . . no
C3 C4 C5 Fe1 60.7(3) . . . no
C9 C4 C5 Fe1 -122.7(4) . . . no
C16 C15 C20 C19 0.4(7) . . . no
P6 C15 C16 C17 -174.1(6) . . . no
P6 C15 C20 C19 175.6(4) . . . no
C20 C15 C16 C17 0.9(9) . . . no
C15 C16 C17 C18 -3.5(11) . . . no
C16 C17 C18 C19 4.7(11) . . . no
C17 C18 C19 C20 -3.4(9) . . . no
C18 C19 C20 C15 0.9(8) . . . no
C22 C21 C26 C25 -2.9(9) . . . no
P6 C21 C22 C23 177.2(7) . . . no
C26 C21 C22 C23 0.8(9) . . . no
P6 C21 C26 C25 -179.6(6) . . . no
C21 C22 C23 C24 0.9(15) . . . no
C22 C23 C24 C25 -0.3(16) . . . no
C23 C24 C25 C26 -2.1(14) . . . no
C24 C25 C26 C21 3.7(12) . . . no
C28 C27 C32 C31 3.0(13) . . . no
C32 C27 C28 C29 -4.6(16) . . . no
P7 C27 C32 C31 -179.0(6) . . . no
P7 C27 C28 C29 177.7(9) . . . no
C27 C28 C29 C30 5.5(19) . . . no
C28 C29 C30 C31 -4.7(19) . . . no
C29 C30 C31 C32 3.1(16) . . . no
C30 C31 C32 C27 -2.1(12) . . . no
P8 C33 C34 C35 -179.2(7) . . . no
C34 C33 C38 C37 2.2(16) . . . no
C38 C33 C34 C35 -0.4(15) . . . no
P8 C33 C38 C37 -179.0(8) . . . no
C33 C34 C35 C36 -1.6(14) . . . no
C34 C35 C36 C37 1.8(14) . . . no
C35 C36 C37 C38 0.0(15) . . . no
C36 C37 C38 C33 -2.0(16) . . . no
P8 C39 C40 C41 177.4(5) . . . no
C40 C39 C44 C43 -0.14 . . . no
C44 C39 C40 C41 0.20 . . . no
P8 C39 C44 C43 -177.2(5) . . . no
C39 C40 C41 C42 -0.15 . . . no
C40 C41 C42 C43 0.03 . . . no
C41 C42 C43 C44 0.03 . . . no
C42 C43 C44 C39 0.03 . . . no
C50 C45 C46 C47 0.8(7) . . . no
P9 C45 C50 C49 178.4(4) . . . no
P9 C45 C46 C47 -178.4(4) . . . no
C46 C45 C50 C49 -0.7(7) . . . no
C45 C46 C47 C48 -0.8(7) . . . no
C46 C47 C48 C49 0.7(8) . . . no
C47 C48 C49 C50 -0.6(8) . . . no
C48 C49 C50 C45 0.6(8) . . . no
P9 C51 C52 C53 178.2(4) . . . no
P9 C51 C56 C55 -177.6(3) . . . no
C52 C51 C56 C55 -0.1(6) . . . no
C56 C51 C52 C53 0.8(7) . . . no
C51 C52 C53 C54 -1.0(8) . . . no
C52 C53 C54 C55 0.3(8) . . . no
C53 C54 C55 C56 0.4(7) . . . no
C54 C55 C56 C51 -0.6(7) . . . no
C62 C57 C58 C59 -0.2(7) . . . no
P10 C57 C58 C59 -178.7(4) . . . no
C58 C57 C62 C61 -0.4(7) . . . no
P10 C57 C62 C61 178.2(4) . . . no
C57 C58 C59 C60 0.8(8) . . . no
C58 C59 C60 C61 -0.9(8) . . . no
C59 C60 C61 C62 0.3(8) . . . no
C60 C61 C62 C57 0.4(7) . . . no
P11 C63 C64 C65 -179.8(4) . . . no
C64 C63 C68 C67 -1.1(7) . . . no
C68 C63 C64 C65 0.2(7) . . . no
P11 C63 C68 C67 178.9(4) . . . no
C63 C64 C65 C66 -0.1(8) . . . no
C64 C65 C66 C67 1.0(9) . . . no
C65 C66 C67 C68 -2.0(9) . . . no
C66 C67 C68 C63 2.1(8) . . . no
P11 C69 C70 C71 -178.8(6) . . . no
C74 C69 C70 C71 1.3(11) . . . no
P11 C69 C74 C73 179.9(6) . . . no
C70 C69 C74 C73 -0.2(10) . . . no
C69 C70 C71 C72 0.1(13) . . . no
C70 C71 C72 C73 -2.6(13) . . . no
C71 C72 C73 C74 3.7(12) . . . no
C72 C73 C74 C69 -2.3(12) . . . no
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 0.000 854 403 ' '
2 -0.001 0.500 0.500 854 402 ' '
