#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:37:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180047 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/41/7034167.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_7034167
loop_
_publ_author_name
'Heindl, Claudia'
'Kuntz, Andrea'
'Peresypkina, Eugenia V.'
'Virovets, Alexander V.'
'Zabel, Manfred'
'Lüdeker, David'
'Brunklaus, Gunther'
'Scheer, Manfred'
_publ_section_title
;
 Unexpected fragmentations of triphosphaferrocene - formation of
 supramolecular assemblies containing the (1,2,4-P3C2Mes2)(-) ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6502
_journal_page_last               6509
_journal_paper_doi               10.1039/c5dt00303b
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C60.6 H75.2 Cl1.2 Cu7 Fe I6 N5 P6'
_chemical_formula_structural
'[Cp* Fe(Me C N)3][(P3 C2 Mes2)2{Cu(Me C N)2}{Cu I)}6]\'u0.6CH2Cl2'
_chemical_formula_sum            'C60.6 H75.2 Cl1.2 Cu7 Fe I6 N5 P6'
_chemical_formula_weight         2364.12
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.144(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5667(6)
_cell_length_b                   29.4452(14)
_cell_length_c                   21.7343(11)
_cell_measurement_reflns_used    7373
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      75.1824
_cell_measurement_theta_min      3.5142
_cell_volume                     8042.3(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27532
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.35
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    23.258
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4525
_exptl_crystal_size_max          0.2882
_exptl_crystal_size_mid          0.1287
_exptl_crystal_size_min          0.0287
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         15888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' W=1/[Σ²(FO²)+(0.0977P)²]  WHERE P=(FO²+2FC²)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                12704
_reflns_number_total             15888
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            c5dt00303b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7034160--7034167.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7034167
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+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_disorder_assembly
_atom_site_disorder_group
I1 I Uani 0.65190(4) 0.14206(2) 1.16762(2) 1.000 0.0349(1) d . .
I2 I Uani 0.85339(4) 0.27137(2) 1.17063(2) 1.000 0.0359(1) d . .
I3 I Uani 0.80257(4) 0.35648(2) 1.00017(2) 1.000 0.0355(1) d . .
I4 I Uani 0.70838(4) 0.27526(2) 0.83508(2) 1.000 0.0370(1) d . .
I5 I Uani 0.82632(4) 0.12866(2) 0.84151(2) 1.000 0.0381(1) d . .
I6 I Uani 0.72304(4) 0.05120(2) 1.00860(2) 1.000 0.0366(1) d . .
Cu1 Cu Uani 0.72982(10) 0.12991(4) 1.06135(5) 1.000 0.0347(3) d . .
Cu2 Cu Uani 0.76047(8) 0.20567(3) 1.11182(5) 1.000 0.0268(3) d . .
Cu3 Cu Uani 0.78895(10) 0.28220(4) 1.06109(6) 1.000 0.0381(3) d . .
Cu4 Cu Uani 0.77630(10) 0.27873(4) 0.94683(6) 1.000 0.0363(3) d . .
Cu5 Cu Uani 0.76675(11) 0.20290(4) 0.89545(5) 1.000 0.0394(4) d . .
Cu6 Cu Uani 0.74830(11) 0.12702(4) 0.94905(6) 1.000 0.0398(3) d . .
Cu7 Cu Uani 0.26478(8) 0.20494(3) 1.06727(5) 1.000 0.0258(3) d . .
P1 P Uani 0.62311(13) 0.18164(5) 0.97393(7) 1.000 0.0220(4) d . .
P2 P Uani 0.64538(13) 0.23852(5) 1.03180(8) 1.000 0.0225(4) d . .
P3 P Uani 0.41694(13) 0.21897(5) 1.01623(8) 1.000 0.0235(4) d . .
P4 P Uani 0.90238(13) 0.22477(5) 0.97425(8) 1.000 0.0229(4) d . .
P5 P Uani 0.88133(13) 0.17053(5) 1.03656(7) 1.000 0.0222(4) d . .
P6 P Uani 0.11016(13) 0.18989(5) 1.01844(8) 1.000 0.0239(4) d . .
N1 N Uani 0.2323(5) 0.2540(2) 1.1278(3) 1.000 0.0343(17) d . .
N2 N Uani 0.3056(5) 0.1542(2) 1.1252(3) 1.000 0.0377(19) d . .
C1 C Uani 0.4860(5) 0.1790(2) 0.9728(3) 1.000 0.0254(17) d . .
C2 C Uani 0.5160(5) 0.2529(2) 1.0478(3) 1.000 0.0210(17) d . .
C3 C Uani 0.4228(5) 0.1486(2) 0.9323(3) 1.000 0.0260(17) d . .
C4 C Uani 0.3979(6) 0.1636(3) 0.8726(4) 1.000 0.036(2) d . .
C5 C Uani 0.3296(8) 0.1387(4) 0.8353(4) 1.000 0.049(3) d . .
C6 C Uani 0.2828(7) 0.0982(3) 0.8563(5) 1.000 0.047(3) d . .
C7 C Uani 0.3121(7) 0.0828(3) 0.9140(5) 1.000 0.049(3) d . .
C8 C Uani 0.3818(6) 0.1061(2) 0.9531(4) 1.000 0.037(2) d . .
C9 C Uani 0.4376(7) 0.2090(3) 0.8500(4) 1.000 0.043(3) d . .
C10 C Uani 0.2050(10) 0.0724(5) 0.8169(7) 1.000 0.079(5) d . .
C11 C Uani 0.4131(9) 0.0863(3) 1.0140(5) 1.000 0.050(3) d . .
C12 C Uani 0.4893(5) 0.2959(2) 1.0810(3) 1.000 0.0243(17) d . .
C13 C Uani 0.4708(6) 0.3356(2) 1.0458(4) 1.000 0.031(2) d . .
C14 C Uani 0.4491(7) 0.3761(2) 1.0761(4) 1.000 0.039(2) d . .
C15 C Uani 0.4452(7) 0.3782(3) 1.1405(4) 1.000 0.040(2) d . .
C16 C Uani 0.4624(6) 0.3386(2) 1.1738(4) 1.000 0.0323(19) d . .
C17 C Uani 0.4837(6) 0.2979(2) 1.1452(4) 1.000 0.0313(19) d . .
C18 C Uani 0.4759(6) 0.3351(2) 0.9773(4) 1.000 0.033(2) d . .
C19 C Uani 0.4228(10) 0.4231(3) 1.1723(5) 1.000 0.054(3) d . .
C20 C Uani 0.4989(7) 0.2551(2) 1.1840(3) 1.000 0.0333(19) d . .
C21 C Uani 0.0142(5) 0.1570(2) 1.0517(3) 1.000 0.0250(17) d . .
C22 C Uani 0.0394(5) 0.2282(2) 0.9726(3) 1.000 0.0250(17) d . .
C23 C Uani 0.0445(5) 0.1173(2) 1.0903(3) 1.000 0.0257(17) d . .
C24 C Uani 0.0591(6) 0.1216(2) 1.1552(4) 1.000 0.0303(19) d . .
C25 C Uani 0.0970(7) 0.0844(3) 1.1873(4) 1.000 0.042(2) d . .
C26 C Uani 0.1142(7) 0.0423(3) 1.1598(6) 1.000 0.050(3) d . .
C27 C Uani 0.0972(7) 0.0381(2) 1.0968(5) 1.000 0.046(3) d . .
C28 C Uani 0.0656(6) 0.0755(2) 1.0609(4) 1.000 0.034(2) d . .
C29 C Uani 0.0434(7) 0.1657(3) 1.1868(4) 1.000 0.039(2) d . .
C30 C Uani 0.1476(10) 0.0011(3) 1.1972(7) 1.000 0.070(4) d . .
C31 C Uani 0.0526(7) 0.0699(3) 0.9928(4) 1.000 0.043(3) d . .
C32 C Uani 0.1018(5) 0.2595(2) 0.9331(3) 1.000 0.0267(17) d . .
C33 C Uani 0.1310(6) 0.2457(3) 0.8732(4) 1.000 0.033(2) d . .
C34 C Uani 0.1996(7) 0.2735(3) 0.8389(4) 1.000 0.038(2) d . .
C35 C Uani 0.2390(7) 0.3127(3) 0.8609(4) 1.000 0.044(3) d . .
C36 C Uani 0.2067(6) 0.3275(3) 0.9202(4) 1.000 0.036(2) d . .
C37 C Uani 0.1387(6) 0.3013(2) 0.9562(4) 1.000 0.0303(19) d . .
C38 C Uani 0.0911(7) 0.2019(3) 0.8465(4) 1.000 0.043(3) d . .
C39 C Uani 0.3163(8) 0.3416(4) 0.8255(5) 1.000 0.059(3) d . .
C40 C Uani 0.1079(6) 0.3196(3) 1.0194(4) 1.000 0.035(2) d . .
C41 C Uani 0.2050(7) 0.2818(3) 1.1618(4) 1.000 0.035(2) d . .
C42 C Uani 0.1679(8) 0.3179(3) 1.2011(4) 1.000 0.046(3) d . .
C43 C Uani 0.3347(6) 0.1224(3) 1.1506(4) 1.000 0.037(2) d . .
C44 C Uani 0.3730(8) 0.0804(3) 1.1783(5) 1.000 0.051(3) d . .
Fe1 Fe Uani 0.91949(10) 0.50950(4) 1.17550(5) 1.000 0.0319(3) d . .
N3 N Uani 0.7965(6) 0.5270(2) 1.2237(3) 1.000 0.0367(19) d . .
N4 N Uani 0.9705(6) 0.5708(2) 1.1843(3) 1.000 0.0333(19) d . .
N5 N Uani 0.9866(6) 0.4886(2) 1.2515(4) 1.000 0.040(2) d . .
C45 C Uani 0.7288(7) 0.5380(3) 1.2547(5) 1.000 0.045(3) d . .
C46 C Uani 0.6438(10) 0.5509(4) 1.2933(8) 1.000 0.081(5) d . .
C47 C Uani 0.9960(6) 0.6092(2) 1.1837(3) 1.000 0.031(2) d . .
C48 C Uani 1.0304(7) 0.6561(3) 1.1822(5) 1.000 0.043(3) d . .
C49 C Uani 1.0186(7) 0.4727(3) 1.2948(4) 1.000 0.043(3) d . .
C50 C Uani 1.0597(8) 0.4510(4) 1.3510(6) 1.000 0.065(4) d . .
C51 C Uani 0.9216(8) 0.4442(3) 1.1371(4) 1.000 0.044(3) d . .
C52 C Uani 1.0109(8) 0.4706(3) 1.1177(4) 1.000 0.046(3) d . .
C53 C Uani 0.9703(11) 0.5101(3) 1.0849(4) 1.000 0.058(4) d . .
C54 C Uani 0.8569(10) 0.5091(3) 1.0875(4) 1.000 0.049(3) d . .
C55 C Uani 0.8278(8) 0.4677(3) 1.1190(4) 1.000 0.042(3) d . .
C56 C Uani 0.9240(10) 0.4005(3) 1.1708(6) 1.000 0.060(4) d . .
C57 C Uani 1.1246(9) 0.4559(5) 1.1260(7) 1.000 0.071(4) d . .
C58 C Uani 1.0372(14) 0.5459(4) 1.0558(5) 1.000 0.085(6) d . .
C59 C Uani 0.7806(15) 0.5417(4) 1.0580(6) 1.000 0.083(6) d . .
C60 C Uani 0.7175(9) 0.4510(4) 1.1287(5) 1.000 0.063(3) d . .
Cl20 Cl Uani 1.4814(5) 0.55663(19) 1.1360(4) 0.600 0.096(3) d A 1
Cl21 Cl Uani 1.2606(4) 0.57386(19) 1.1605(2) 0.600 0.0650(14) d A 1
C61 C Uani 1.3780(13) 0.5954(5) 1.1314(8) 0.600 0.048(5) d A 1
H5 H Uiso 0.31460 0.14890 0.79580 1.000 0.0590 c . .
H7 H Uiso 0.28390 0.05540 0.92760 1.000 0.0580 c . .
H9A H Uiso 0.51380 0.20830 0.84690 1.000 0.0640 c . .
H9B H Uiso 0.41690 0.23230 0.87840 1.000 0.0640 c . .
H9C H Uiso 0.40740 0.21530 0.81030 1.000 0.0640 c . .
H10A H Uiso 0.13410 0.08260 0.82550 1.000 0.1180 c . .
H10B H Uiso 0.21060 0.04050 0.82570 1.000 0.1180 c . .
H10C H Uiso 0.22090 0.07760 0.77430 1.000 0.1180 c . .
H11A H Uiso 0.35850 0.09240 1.04360 1.000 0.0750 c . .
H11B H Uiso 0.47880 0.09980 1.02740 1.000 0.0750 c . .
H11C H Uiso 0.42220 0.05410 1.00980 1.000 0.0750 c . .
H14 H Uiso 0.43680 0.40240 1.05330 1.000 0.0470 c . .
H16 H Uiso 0.45930 0.33960 1.21650 1.000 0.0390 c . .
H18A H Uiso 0.45070 0.36360 0.96150 1.000 0.0490 c . .
H18B H Uiso 0.43220 0.31100 0.96170 1.000 0.0490 c . .
H18C H Uiso 0.54820 0.33050 0.96450 1.000 0.0490 c . .
H19A H Uiso 0.38310 0.41770 1.20930 1.000 0.0810 c . .
H19B H Uiso 0.38230 0.44240 1.14530 1.000 0.0810 c . .
H19C H Uiso 0.48890 0.43780 1.18250 1.000 0.0810 c . .
H20A H Uiso 0.57360 0.24920 1.18890 1.000 0.0500 c . .
H20B H Uiso 0.46570 0.22980 1.16370 1.000 0.0500 c . .
H20C H Uiso 0.46700 0.25950 1.22360 1.000 0.0500 c . .
H25 H Uiso 0.11160 0.08760 1.22910 1.000 0.0500 c . .
H27 H Uiso 0.10690 0.01000 1.07810 1.000 0.0550 c . .
H29A H Uiso 0.05480 0.16190 1.23020 1.000 0.0590 c . .
H29B H Uiso -0.02780 0.17620 1.17970 1.000 0.0590 c . .
H29C H Uiso 0.09310 0.18750 1.17110 1.000 0.0590 c . .
H30A H Uiso 0.17350 -0.02210 1.17020 1.000 0.1050 c . .
H30B H Uiso 0.08750 -0.01020 1.21970 1.000 0.1050 c . .
H30C H Uiso 0.20290 0.00970 1.22550 1.000 0.1050 c . .
H31A H Uiso 0.06590 0.03880 0.98180 1.000 0.0640 c . .
H31B H Uiso 0.10230 0.08920 0.97190 1.000 0.0640 c . .
H31C H Uiso -0.01860 0.07800 0.98110 1.000 0.0640 c . .
H34 H Uiso 0.21870 0.26430 0.79950 1.000 0.0460 c . .
H36 H Uiso 0.23140 0.35510 0.93530 1.000 0.0420 c . .
H38A H Uiso 0.12110 0.19760 0.80630 1.000 0.0640 c . .
H38B H Uiso 0.01500 0.20280 0.84340 1.000 0.0640 c . .
H38C H Uiso 0.11190 0.17720 0.87260 1.000 0.0640 c . .
H39A H Uiso 0.38700 0.33650 0.84080 1.000 0.0890 c . .
H39B H Uiso 0.29800 0.37300 0.83060 1.000 0.0890 c . .
H39C H Uiso 0.31300 0.33370 0.78270 1.000 0.0890 c . .
H40A H Uiso 0.16860 0.33390 1.03810 1.000 0.0530 c . .
H40B H Uiso 0.08390 0.29510 1.04490 1.000 0.0530 c . .
H40C H Uiso 0.05180 0.34150 1.01490 1.000 0.0530 c . .
H42A H Uiso 0.18730 0.34670 1.18360 1.000 0.0700 c . .
H42B H Uiso 0.19980 0.31490 1.24110 1.000 0.0700 c . .
H42C H Uiso 0.09190 0.31620 1.20470 1.000 0.0700 c . .
H44A H Uiso 0.34140 0.05500 1.15750 1.000 0.0770 c . .
H44B H Uiso 0.35400 0.07970 1.22100 1.000 0.0770 c . .
H44C H Uiso 0.44900 0.07890 1.17440 1.000 0.0770 c . .
H46A H Uiso 0.63480 0.58320 1.29160 1.000 0.1210 c . .
H46B H Uiso 0.65940 0.54190 1.33480 1.000 0.1210 c . .
H46C H Uiso 0.57960 0.53630 1.27980 1.000 0.1210 c . .
H48A H Uiso 1.10510 0.65760 1.19140 1.000 0.0650 c . .
H48B H Uiso 0.99150 0.67320 1.21230 1.000 0.0650 c . .
H48C H Uiso 1.01740 0.66850 1.14200 1.000 0.0650 c . .
H50A H Uiso 1.03600 0.46780 1.38630 1.000 0.0980 c . .
H50B H Uiso 1.13600 0.45080 1.35010 1.000 0.0980 c . .
H50C H Uiso 1.03380 0.42040 1.35340 1.000 0.0980 c . .
H56A H Uiso 0.85980 0.39720 1.19420 1.000 0.0890 c . .
H56B H Uiso 0.98420 0.40000 1.19810 1.000 0.0890 c . .
H56C H Uiso 0.92970 0.37590 1.14190 1.000 0.0890 c . .
H57A H Uiso 1.13260 0.44120 1.16520 1.000 0.1070 c . .
H57B H Uiso 1.17040 0.48190 1.12430 1.000 0.1070 c . .
H57C H Uiso 1.14350 0.43500 1.09390 1.000 0.1070 c . .
H58A H Uiso 1.04660 0.53900 1.01300 1.000 0.1280 c . .
H58B H Uiso 1.10540 0.54680 1.07580 1.000 0.1280 c . .
H58C H Uiso 1.00280 0.57480 1.05990 1.000 0.1280 c . .
H59A H Uiso 0.81510 0.57040 1.05200 1.000 0.1260 c . .
H59B H Uiso 0.71990 0.54560 1.08420 1.000 0.1260 c . .
H59C H Uiso 0.75800 0.52980 1.01900 1.000 0.1260 c . .
H60A H Uiso 0.69130 0.43780 1.09120 1.000 0.0940 c . .
H60B H Uiso 0.67260 0.47580 1.14050 1.000 0.0940 c . .
H60C H Uiso 0.71760 0.42840 1.16060 1.000 0.0940 c . .
H61A H Uiso 1.39730 0.62260 1.15410 0.600 0.0580 c A 1
H61B H Uiso 1.36730 0.60390 1.08870 0.600 0.0580 c A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' 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'
Cl Cl 0.3639 0.7018 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 ' 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 I1 Cu2 58.40(4) . . yes
Cu2 I2 Cu3 59.23(4) . . yes
Cu3 I3 Cu4 57.83(4) . . yes
Cu4 I4 Cu5 57.68(4) . . yes
Cu5 I5 Cu6 59.12(4) . . yes
Cu1 I6 Cu6 56.46(4) . . yes
I1 Cu1 I6 121.17(5) . . yes
I1 Cu1 P1 111.02(6) . . yes
I1 Cu1 P5 117.33(6) . . yes
I6 Cu1 P1 99.95(5) . . yes
I6 Cu1 P5 112.72(6) . . yes
P1 Cu1 P5 87.33(6) . . yes
I1 Cu2 I2 122.67(4) . . yes
I1 Cu2 P2 107.64(5) . . yes
I1 Cu2 P5 109.28(5) . . yes
I2 Cu2 P2 108.57(5) . . yes
I2 Cu2 P5 111.28(5) . . yes
P2 Cu2 P5 93.33(6) . . yes
I2 Cu3 I3 124.85(5) . . yes
I2 Cu3 P2 115.96(7) . . yes
I2 Cu3 P4 112.37(6) . . yes
I3 Cu3 P2 112.76(7) . . yes
I3 Cu3 P4 97.32(5) . . yes
P2 Cu3 P4 83.16(6) . . yes
I3 Cu4 I4 119.97(5) . . yes
I3 Cu4 P2 98.99(5) . . yes
I3 Cu4 P4 113.86(6) . . yes
I4 Cu4 P2 114.82(6) . . yes
I4 Cu4 P4 116.08(7) . . yes
P2 Cu4 P4 86.67(7) . . yes
I4 Cu5 I5 122.89(4) . . yes
I4 Cu5 P1 109.68(6) . . yes
I4 Cu5 P4 108.97(6) . . yes
I5 Cu5 P1 107.43(6) . . yes
I5 Cu5 P4 109.28(6) . . yes
P1 Cu5 P4 95.00(6) . . yes
I5 Cu6 I6 121.52(5) . . yes
I5 Cu6 P1 117.80(6) . . yes
I5 Cu6 P5 112.38(6) . . yes
I6 Cu6 P1 113.35(7) . . yes
I6 Cu6 P5 97.27(5) . . yes
P1 Cu6 P5 85.94(6) . . yes
P3 Cu7 P6 122.41(8) . . yes
P3 Cu7 N1 111.54(19) . . yes
P3 Cu7 N2 103.20(19) . . yes
P6 Cu7 N1 105.95(19) . . yes
P6 Cu7 N2 111.42(18) . . yes
N1 Cu7 N2 100.2(3) . . yes
N3 Fe1 C52 157.9(3) . . yes
N3 Fe1 C53 139.4(4) . . yes
N3 Fe1 C54 101.5(4) . . yes
N3 Fe1 C55 92.0(3) . . yes
N4 Fe1 N5 93.9(3) . . yes
N4 Fe1 C51 153.5(3) . . yes
N4 Fe1 C52 113.4(3) . . yes
N4 Fe1 C53 89.0(3) . . yes
N4 Fe1 C54 102.9(3) . . yes
N4 Fe1 C55 142.7(3) . . yes
N5 Fe1 C51 92.4(3) . . yes
N5 Fe1 C52 95.8(3) . . yes
N5 Fe1 C53 132.3(4) . . yes
N5 Fe1 C54 160.7(3) . . yes
N5 Fe1 C55 123.3(3) . . yes
C51 Fe1 C52 40.3(4) . . yes
C51 Fe1 C53 68.0(3) . . yes
C51 Fe1 C54 68.4(4) . . yes
C51 Fe1 C55 39.8(4) . . yes
C52 Fe1 C53 41.3(4) . . yes
C52 Fe1 C54 69.1(4) . . yes
C52 Fe1 C55 67.6(4) . . yes
C53 Fe1 C54 40.3(5) . . yes
C53 Fe1 C55 67.4(4) . . yes
C54 Fe1 C55 40.8(4) . . yes
N3 Fe1 N4 87.9(3) . . yes
N3 Fe1 N5 88.3(3) . . yes
N3 Fe1 C51 118.0(3) . . yes
P2 P1 C1 100.1(2) . . yes
Cu1 P1 P2 87.97(7) . . yes
Cu1 P1 C1 117.8(2) . . yes
Cu1 P1 Cu5 104.44(7) . . yes
Cu1 P1 Cu6 56.74(5) . . yes
Cu5 P1 P2 96.32(8) . . yes
Cu5 P1 C1 134.9(2) . . yes
Cu5 P1 Cu6 62.24(6) . . yes
Cu6 P1 C1 130.2(2) . . yes
Cu6 P1 P2 126.93(9) . . yes
Cu2 P2 Cu4 107.05(7) . . yes
Cu2 P2 Cu3 64.22(6) . . yes
Cu3 P2 C2 123.2(2) . . yes
Cu4 P2 P1 91.15(8) . . yes
Cu4 P2 C2 126.8(2) . . yes
Cu2 P2 P1 100.73(8) . . yes
Cu2 P2 C2 120.7(2) . . yes
Cu3 P2 Cu4 58.32(6) . . yes
Cu3 P2 P1 135.19(10) . . yes
P1 P2 C2 101.1(2) . . yes
Cu7 P3 C1 124.6(2) . . yes
Cu7 P3 C2 121.3(2) . . yes
C1 P3 C2 104.2(3) . . yes
Cu3 P4 C22 118.0(2) . 1_655 yes
Cu4 P4 Cu5 62.36(6) . . yes
Cu3 P4 P5 87.78(7) . . yes
Cu3 P4 Cu4 55.49(5) . . yes
Cu3 P4 Cu5 105.07(7) . . yes
Cu5 P4 C22 132.9(2) . 1_655 yes
P5 P4 C22 100.6(2) . 1_655 yes
Cu4 P4 C22 129.5(2) . 1_655 yes
Cu5 P4 P5 99.12(8) . . yes
Cu4 P4 P5 126.60(9) . . yes
Cu6 P5 C21 125.8(2) . 1_655 yes
P4 P5 C21 99.9(2) . 1_655 yes
Cu2 P5 C21 124.2(2) . 1_655 yes
Cu6 P5 P4 89.21(7) . . yes
Cu1 P5 Cu2 63.46(5) . . yes
Cu1 P5 Cu6 55.83(5) . . yes
Cu1 P5 P4 130.18(9) . . yes
Cu1 P5 C21 128.7(2) . 1_655 yes
Cu2 P5 Cu6 105.77(7) . . yes
Cu2 P5 P4 100.76(8) . . yes
C21 P6 C22 104.4(3) . . yes
Cu7 P6 C21 121.4(2) . . yes
Cu7 P6 C22 125.3(2) . . yes
Cu7 N1 C41 174.5(7) . . yes
Cu7 N2 C43 170.0(7) . . yes
Fe1 N3 C45 175.8(7) . . yes
Fe1 N4 C47 172.7(6) . . yes
Fe1 N5 C49 172.8(7) . . yes
P1 C1 C3 124.7(5) . . yes
P1 C1 P3 117.5(4) . . yes
P3 C1 C3 117.5(5) . . yes
P2 C2 C12 121.4(5) . . yes
P2 C2 P3 117.2(4) . . yes
P3 C2 C12 121.1(5) . . yes
C4 C3 C8 119.2(7) . . no
C1 C3 C4 118.4(6) . . no
C1 C3 C8 122.3(6) . . no
C5 C4 C9 118.8(8) . . no
C3 C4 C5 120.6(8) . . no
C3 C4 C9 120.4(7) . . no
C4 C5 C6 121.1(9) . . no
C5 C6 C7 117.5(8) . . no
C5 C6 C10 121.0(10) . . no
C7 C6 C10 121.5(9) . . no
C6 C7 C8 123.7(8) . . no
C3 C8 C7 117.6(7) . . no
C3 C8 C11 121.8(7) . . no
C7 C8 C11 120.6(7) . . no
C2 C12 C13 118.4(6) . . no
C2 C12 C17 121.9(5) . . no
C13 C12 C17 119.7(6) . . no
C12 C13 C14 119.0(7) . . no
C12 C13 C18 121.6(6) . . no
C14 C13 C18 119.4(6) . . no
C13 C14 C15 121.2(7) . . no
C14 C15 C16 118.5(7) . . no
C14 C15 C19 120.0(8) . . no
C16 C15 C19 121.5(8) . . no
C15 C16 C17 121.7(8) . . no
C12 C17 C16 119.8(6) . . no
C12 C17 C20 120.6(6) . . no
C16 C17 C20 119.5(7) . . no
P6 C21 C23 120.3(5) . . yes
P5 C21 P6 117.8(4) 1_455 . yes
P5 C21 C23 121.9(5) 1_455 . yes
P6 C22 C32 117.5(5) . . yes
P4 C22 P6 117.2(4) 1_455 . yes
P4 C22 C32 125.2(5) 1_455 . yes
C21 C23 C24 121.3(5) . . no
C21 C23 C28 118.5(6) . . no
C24 C23 C28 120.0(6) . . no
C23 C24 C29 121.2(6) . . no
C25 C24 C29 120.4(8) . . no
C23 C24 C25 118.1(6) . . no
C24 C25 C26 122.8(9) . . no
C25 C26 C30 121.6(11) . . no
C27 C26 C30 119.8(9) . . no
C25 C26 C27 118.5(8) . . no
C26 C27 C28 121.3(7) . . no
C23 C28 C27 119.0(8) . . no
C23 C28 C31 121.5(6) . . no
C27 C28 C31 119.5(7) . . no
C33 C32 C37 119.6(7) . . no
C22 C32 C37 120.7(6) . . no
C22 C32 C33 119.5(6) . . no
C32 C33 C34 118.9(7) . . no
C34 C33 C38 120.1(8) . . no
C32 C33 C38 121.1(7) . . no
C33 C34 C35 122.6(8) . . no
C36 C35 C39 118.5(8) . . no
C34 C35 C36 118.7(8) . . no
C34 C35 C39 122.8(8) . . no
C35 C36 C37 121.1(8) . . no
C32 C37 C40 123.1(7) . . no
C36 C37 C40 117.9(6) . . no
C32 C37 C36 119.1(7) . . no
N1 C41 C42 176.5(9) . . yes
N2 C43 C44 175.6(9) . . yes
C4 C5 H5 120.00 . . no
C6 C5 H5 119.00 . . no
C6 C7 H7 118.00 . . no
C8 C7 H7 118.00 . . no
C4 C9 H9B 109.00 . . no
C4 C9 H9A 110.00 . . no
C4 C9 H9C 109.00 . . no
H9A C9 H9B 109.00 . . no
H9A C9 H9C 109.00 . . no
H9B C9 H9C 109.00 . . no
C6 C10 H10A 109.00 . . no
C6 C10 H10B 109.00 . . no
C6 C10 H10C 109.00 . . no
H10A C10 H10B 110.00 . . no
H10A C10 H10C 109.00 . . no
H10B C10 H10C 109.00 . . no
C8 C11 H11A 109.00 . . no
C8 C11 H11B 109.00 . . no
C8 C11 H11C 109.00 . . no
H11A C11 H11B 110.00 . . no
H11A C11 H11C 110.00 . . no
H11B C11 H11C 110.00 . . no
C13 C14 H14 120.00 . . no
C15 C14 H14 119.00 . . no
C15 C16 H16 119.00 . . no
C17 C16 H16 119.00 . . no
C13 C18 H18A 109.00 . . no
C13 C18 H18B 110.00 . . no
C13 C18 H18C 110.00 . . no
H18A C18 H18B 109.00 . . no
H18A C18 H18C 109.00 . . no
H18B C18 H18C 110.00 . . no
C15 C19 H19A 110.00 . . no
C15 C19 H19B 110.00 . . no
C15 C19 H19C 110.00 . . no
H19A C19 H19B 109.00 . . no
H19A C19 H19C 109.00 . . no
H19B C19 H19C 109.00 . . no
H20B C20 H20C 110.00 . . no
C17 C20 H20A 109.00 . . no
C17 C20 H20B 109.00 . . no
C17 C20 H20C 109.00 . . no
H20A C20 H20B 110.00 . . no
H20A C20 H20C 110.00 . . no
C24 C25 H25 119.00 . . no
C26 C25 H25 119.00 . . no
C26 C27 H27 119.00 . . no
C28 C27 H27 119.00 . . no
H29A C29 H29B 109.00 . . no
C24 C29 H29A 109.00 . . no
C24 C29 H29B 109.00 . . no
C24 C29 H29C 110.00 . . no
H29A C29 H29C 109.00 . . no
H29B C29 H29C 110.00 . . no
H30A C30 H30C 109.00 . . no
C26 C30 H30A 110.00 . . no
C26 C30 H30B 109.00 . . no
C26 C30 H30C 109.00 . . no
H30A C30 H30B 109.00 . . no
H30B C30 H30C 110.00 . . no
H31B C31 H31C 110.00 . . no
C28 C31 H31A 109.00 . . no
C28 C31 H31B 109.00 . . no
C28 C31 H31C 109.00 . . no
H31A C31 H31B 109.00 . . no
H31A C31 H31C 109.00 . . no
C35 C34 H34 119.00 . . no
C33 C34 H34 119.00 . . no
C35 C36 H36 120.00 . . no
C37 C36 H36 119.00 . . no
C33 C38 H38A 109.00 . . no
C33 C38 H38B 110.00 . . no
C33 C38 H38C 109.00 . . no
H38A C38 H38B 109.00 . . no
H38A C38 H38C 109.00 . . no
H38B C38 H38C 109.00 . . no
C35 C39 H39A 109.00 . . no
C35 C39 H39B 109.00 . . no
C35 C39 H39C 109.00 . . no
H39A C39 H39B 109.00 . . no
H39A C39 H39C 110.00 . . no
H39B C39 H39C 110.00 . . no
C37 C40 H40A 109.00 . . no
C37 C40 H40B 110.00 . . no
C37 C40 H40C 109.00 . . no
H40A C40 H40B 110.00 . . no
H40A C40 H40C 109.00 . . no
H40B C40 H40C 109.00 . . no
C41 C42 H42A 109.00 . . no
C41 C42 H42B 109.00 . . no
C41 C42 H42C 109.00 . . no
H42A C42 H42B 109.00 . . no
H42A C42 H42C 109.00 . . no
H42B C42 H42C 110.00 . . no
C43 C44 H44A 109.00 . . no
C43 C44 H44B 110.00 . . no
C43 C44 H44C 109.00 . . no
H44A C44 H44B 110.00 . . no
H44A C44 H44C 109.00 . . no
H44B C44 H44C 110.00 . . no
N3 C45 C46 179.0(10) . . yes
N4 C47 C48 178.3(8) . . yes
N5 C49 C50 178.8(10) . . yes
Fe1 C51 C52 68.3(5) . . yes
Fe1 C51 C55 69.7(5) . . yes
Fe1 C51 C56 126.9(7) . . yes
C52 C51 C55 107.7(8) . . no
C52 C51 C56 127.1(9) . . no
C55 C51 C56 125.2(9) . . no
Fe1 C52 C51 71.5(5) . . yes
Fe1 C52 C53 70.0(5) . . yes
Fe1 C52 C57 128.3(8) . . yes
C51 C52 C53 107.7(9) . . no
C51 C52 C57 123.7(9) . . no
C53 C52 C57 128.4(10) . . no
Fe1 C53 C52 68.7(5) . . yes
Fe1 C53 C54 69.6(6) . . yes
Fe1 C53 C58 125.8(7) . . yes
C52 C53 C54 108.2(9) . . no
C52 C53 C58 125.1(12) . . no
C54 C53 C58 126.6(10) . . no
Fe1 C54 C53 70.0(6) . . yes
Fe1 C54 C55 70.3(5) . . yes
Fe1 C54 C59 129.3(7) . . yes
C53 C54 C55 106.9(9) . . no
C53 C54 C59 127.4(10) . . no
C55 C54 C59 125.5(11) . . no
Fe1 C55 C51 70.6(5) . . yes
Fe1 C55 C54 69.0(5) . . yes
Fe1 C55 C60 128.8(7) . . yes
C51 C55 C54 109.3(9) . . no
C51 C55 C60 124.9(8) . . no
C54 C55 C60 125.7(9) . . no
C45 C46 H46A 109.00 . . no
C45 C46 H46B 109.00 . . no
C45 C46 H46C 110.00 . . no
H46A C46 H46B 110.00 . . no
H46A C46 H46C 109.00 . . no
H46B C46 H46C 109.00 . . no
C47 C48 H48A 109.00 . . no
C47 C48 H48B 109.00 . . no
C47 C48 H48C 109.00 . . no
H48A C48 H48B 109.00 . . no
H48A C48 H48C 110.00 . . no
H48B C48 H48C 110.00 . . no
C49 C50 H50A 109.00 . . no
C49 C50 H50B 110.00 . . no
C49 C50 H50C 110.00 . . no
H50A C50 H50B 109.00 . . no
H50A C50 H50C 110.00 . . no
H50B C50 H50C 110.00 . . no
C51 C56 H56A 110.00 . . no
C51 C56 H56B 110.00 . . no
C51 C56 H56C 109.00 . . no
H56A C56 H56B 109.00 . . no
H56A C56 H56C 110.00 . . no
H56B C56 H56C 109.00 . . no
C52 C57 H57A 109.00 . . no
C52 C57 H57B 110.00 . . no
C52 C57 H57C 110.00 . . no
H57A C57 H57B 109.00 . . no
H57A C57 H57C 109.00 . . no
H57B C57 H57C 110.00 . . no
C53 C58 H58A 109.00 . . no
C53 C58 H58B 109.00 . . no
C53 C58 H58C 109.00 . . no
H58A C58 H58B 109.00 . . no
H58A C58 H58C 110.00 . . no
H58B C58 H58C 110.00 . . no
C54 C59 H59A 109.00 . . no
C54 C59 H59B 109.00 . . no
C54 C59 H59C 109.00 . . no
H59A C59 H59B 110.00 . . no
H59A C59 H59C 110.00 . . no
H59B C59 H59C 110.00 . . no
C55 C60 H60A 109.00 . . no
C55 C60 H60B 110.00 . . no
C55 C60 H60C 109.00 . . no
H60A C60 H60B 110.00 . . no
H60A C60 H60C 109.00 . . no
H60B C60 H60C 110.00 . . no
Cl20 C61 Cl21 112.2(9) . . yes
Cl20 C61 H61A 109.00 . . no
Cl20 C61 H61B 109.00 . . no
Cl21 C61 H61A 109.00 . . no
Cl21 C61 H61B 109.00 . . no
H61A C61 H61B 108.00 . . no
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
I1 Cu1 2.5363(12) . yes
I1 Cu2 2.6170(11) . yes
I2 Cu2 2.5947(11) . yes
I2 Cu3 2.5330(14) . yes
I3 Cu3 2.5627(13) . yes
I3 Cu4 2.5869(13) . yes
I4 Cu4 2.5744(14) . yes
I4 Cu5 2.6066(13) . yes
I5 Cu5 2.5919(13) . yes
I5 Cu6 2.5374(14) . yes
I6 Cu1 2.5870(13) . yes
I6 Cu6 2.6004(13) . yes
Cu1 P1 2.7777(19) . yes
Cu1 P5 2.313(2) . yes
Cu2 P2 2.458(2) . yes
Cu2 P5 2.4628(19) . yes
Cu3 P2 2.304(2) . yes
Cu3 P4 2.910(2) . yes
Cu4 P2 2.745(2) . yes
Cu4 P4 2.321(2) . yes
Cu5 P1 2.564(2) . yes
Cu5 P4 2.498(2) . yes
Cu6 P1 2.315(2) . yes
Cu6 P5 2.835(2) . yes
Cu7 P3 2.2513(19) . yes
Cu7 P6 2.2556(19) . yes
Cu7 N1 1.997(6) . yes
Cu7 N2 2.019(6) . yes
Fe1 C53 2.072(9) . yes
Fe1 C54 2.066(9) . yes
Fe1 C55 2.084(9) . yes
Fe1 N3 1.939(7) . yes
Fe1 N4 1.925(6) . yes
Fe1 N5 1.952(8) . yes
Fe1 C51 2.096(9) . yes
Fe1 C52 2.054(9) . yes
Cl20 C61 1.732(17) . yes
Cl21 C61 1.727(17) . yes
P1 P2 2.113(2) . yes
P1 C1 1.725(6) . yes
P2 C2 1.717(6) . yes
P3 C1 1.742(6) . yes
P3 C2 1.736(6) . yes
P4 C22 1.725(6) 1_655 yes
P4 P5 2.111(2) . yes
P5 C21 1.747(6) 1_655 yes
P6 C21 1.709(6) . yes
P6 C22 1.747(6) . yes
N1 C41 1.156(11) . yes
N2 C43 1.146(11) . yes
N3 C45 1.134(12) . yes
N4 C47 1.175(9) . yes
N5 C49 1.125(12) . yes
C1 C3 1.484(9) . no
C2 C12 1.496(9) . no
C3 C4 1.405(11) . no
C3 C8 1.427(9) . no
C4 C5 1.389(13) . no
C4 C9 1.510(12) . no
C5 C6 1.406(14) . no
C6 C10 1.504(17) . no
C6 C7 1.383(15) . no
C7 C8 1.399(12) . no
C8 C11 1.498(13) . no
C12 C17 1.399(11) . no
C12 C13 1.416(9) . no
C13 C14 1.390(9) . no
C13 C18 1.490(12) . no
C14 C15 1.402(12) . no
C15 C16 1.389(11) . no
C15 C19 1.519(13) . no
C16 C17 1.377(9) . no
C17 C20 1.528(9) . no
C21 C23 1.488(9) . no
C22 C32 1.485(9) . no
C23 C24 1.428(11) . no
C23 C28 1.412(9) . no
C24 C25 1.383(11) . no
C24 C29 1.482(11) . no
C25 C26 1.393(13) . no
C26 C30 1.519(15) . no
C26 C27 1.391(17) . no
C27 C28 1.406(11) . no
C28 C31 1.498(12) . no
C32 C37 1.407(9) . no
C32 C33 1.413(11) . no
C33 C34 1.404(12) . no
C33 C38 1.500(12) . no
C34 C35 1.344(12) . no
C35 C36 1.421(12) . no
C35 C39 1.505(14) . no
C36 C37 1.393(11) . no
C37 C40 1.526(12) . no
C41 C42 1.442(13) . no
C43 C44 1.457(13) . no
C5 H5 0.9300 . no
C7 H7 0.9300 . no
C9 H9A 0.9600 . no
C9 H9C 0.9600 . no
C9 H9B 0.9600 . no
C10 H10C 0.9600 . no
C10 H10A 0.9600 . no
C10 H10B 0.9600 . no
C11 H11B 0.9600 . no
C11 H11C 0.9600 . no
C11 H11A 0.9600 . no
C14 H14 0.9300 . no
C16 H16 0.9300 . no
C18 H18C 0.9600 . no
C18 H18B 0.9600 . no
C18 H18A 0.9600 . no
C19 H19C 0.9600 . no
C19 H19B 0.9600 . no
C19 H19A 0.9600 . no
C20 H20B 0.9600 . no
C20 H20C 0.9600 . no
C20 H20A 0.9600 . no
C25 H25 0.9300 . no
C27 H27 0.9300 . no
C29 H29A 0.9600 . no
C29 H29C 0.9600 . no
C29 H29B 0.9600 . no
C30 H30C 0.9600 . no
C30 H30A 0.9600 . no
C30 H30B 0.9600 . no
C31 H31B 0.9600 . no
C31 H31C 0.9600 . no
C31 H31A 0.9600 . no
C34 H34 0.9300 . no
C36 H36 0.9300 . no
C38 H38B 0.9600 . no
C38 H38C 0.9600 . no
C38 H38A 0.9600 . no
C39 H39C 0.9600 . no
C39 H39B 0.9600 . no
C39 H39A 0.9600 . no
C40 H40A 0.9600 . no
C40 H40C 0.9600 . no
C40 H40B 0.9600 . no
C42 H42A 0.9600 . no
C42 H42B 0.9600 . no
C42 H42C 0.9600 . no
C44 H44C 0.9600 . no
C44 H44B 0.9600 . no
C44 H44A 0.9600 . no
C45 C46 1.412(17) . no
C47 C48 1.448(11) . no
C49 C50 1.471(15) . no
C51 C56 1.481(13) . no
C51 C52 1.430(14) . no
C51 C55 1.422(14) . no
C52 C57 1.503(15) . no
C52 C53 1.456(13) . no
C53 C54 1.427(19) . no
C53 C58 1.490(17) . no
C54 C59 1.500(18) . no
C54 C55 1.446(13) . no
C55 C60 1.486(15) . no
C46 H46B 0.9600 . no
C46 H46A 0.9600 . no
C46 H46C 0.9600 . no
C48 H48B 0.9600 . no
C48 H48C 0.9600 . no
C48 H48A 0.9600 . no
C50 H50C 0.9600 . no
C50 H50A 0.9600 . no
C50 H50B 0.9600 . no
C56 H56C 0.9600 . no
C56 H56B 0.9600 . no
C56 H56A 0.9600 . no
C57 H57B 0.9600 . no
C57 H57A 0.9600 . no
C57 H57C 0.9600 . no
C58 H58B 0.9600 . no
C58 H58A 0.9600 . no
C58 H58C 0.9600 . no
C59 H59B 0.9600 . no
C59 H59C 0.9600 . no
C59 H59A 0.9600 . no
C60 H60C 0.9600 . no
C60 H60A 0.9600 . no
C60 H60B 0.9600 . no
C61 H61A 0.9700 . no
C61 H61B 0.9700 . 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_publ_flag
C58 H58B Cl21 0.9600 2.7900 3.702(16) 158.00 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 I1 Cu1 I6 173.19(7) . . . no
Cu2 I1 Cu1 P1 -70.14(6) . . . no
Cu2 I1 Cu1 P5 28.05(6) . . . no
Cu1 I1 Cu2 I2 -157.49(6) . . . no
Cu1 I1 Cu2 P2 75.57(6) . . . no
Cu1 I1 Cu2 P5 -24.56(6) . . . no
Cu3 I2 Cu2 P2 -25.03(6) . . . no
Cu3 I2 Cu2 P5 76.31(6) . . . no
Cu2 I2 Cu3 I3 178.11(8) . . . no
Cu3 I2 Cu2 I1 -151.57(6) . . . no
Cu2 I2 Cu3 P2 28.41(6) . . . no
Cu2 I2 Cu3 P4 -64.86(5) . . . no
Cu3 I3 Cu4 P4 -53.98(7) . . . no
Cu3 I3 Cu4 I4 161.92(7) . . . no
Cu3 I3 Cu4 P2 36.34(5) . . . no
Cu4 I3 Cu3 I2 160.34(8) . . . no
Cu4 I3 Cu3 P2 -49.13(7) . . . no
Cu4 I3 Cu3 P4 36.50(5) . . . no
Cu4 I4 Cu5 P1 75.03(6) . . . no
Cu4 I4 Cu5 P4 -27.73(6) . . . no
Cu5 I4 Cu4 P4 31.82(7) . . . no
Cu5 I4 Cu4 I3 175.16(8) . . . no
Cu5 I4 Cu4 P2 -67.10(6) . . . no
Cu4 I4 Cu5 I5 -157.38(8) . . . no
Cu6 I5 Cu5 I4 -154.24(8) . . . no
Cu5 I5 Cu6 P5 -66.33(6) . . . no
Cu6 I5 Cu5 P4 76.24(7) . . . no
Cu5 I5 Cu6 I6 179.27(8) . . . no
Cu6 I5 Cu5 P1 -25.68(6) . . . no
Cu5 I5 Cu6 P1 31.18(7) . . . no
Cu6 I6 Cu1 P1 36.91(5) . . . no
Cu6 I6 Cu1 P5 -54.36(7) . . . no
Cu6 I6 Cu1 I1 159.04(8) . . . no
Cu1 I6 Cu6 I5 159.98(8) . . . no
Cu1 I6 Cu6 P1 -50.64(7) . . . no
Cu1 I6 Cu6 P5 38.07(5) . . . no
I1 Cu1 P1 Cu5 146.74(6) . . . no
I6 Cu1 P1 Cu5 -84.18(6) . . . no
P5 Cu1 P1 Cu5 28.42(7) . . . no
I1 Cu1 P1 Cu6 -171.34(7) . . . no
I6 Cu1 P1 Cu6 -42.26(5) . . . no
P5 Cu1 P1 Cu6 70.34(6) . . . no
I1 Cu1 P1 P2 50.74(8) . . . no
I6 Cu1 P1 P2 179.82(7) . . . no
P5 Cu1 P1 P2 -67.58(8) . . . no
I1 Cu1 P1 C1 -49.6(2) . . . no
I6 Cu1 P1 C1 79.5(2) . . . no
P5 Cu1 P1 C1 -167.9(2) . . . no
P1 Cu1 P5 P4 2.48(12) . . . no
I1 Cu1 P5 C21 85.4(3) . . 1_655 no
I6 Cu1 P5 C21 -62.6(3) . . 1_655 no
P1 Cu1 P5 C21 -162.2(3) . . 1_655 no
I6 Cu1 P5 Cu6 48.68(5) . . . no
P1 Cu1 P5 Cu6 -51.00(5) . . . no
I1 Cu1 P5 P4 -109.86(11) . . . no
I1 Cu1 P5 Cu2 -28.40(6) . . . no
I6 Cu1 P5 Cu2 -176.39(6) . . . no
P1 Cu1 P5 Cu2 83.94(5) . . . no
I1 Cu1 P5 Cu6 -163.34(7) . . . no
I6 Cu1 P5 P4 102.15(11) . . . no
I2 Cu2 P5 Cu1 164.30(6) . . . no
P2 Cu2 P5 Cu1 -84.28(6) . . . no
I1 Cu2 P5 Cu1 25.72(5) . . . no
P2 Cu2 P5 C21 155.4(3) . . 1_655 no
I1 Cu2 P2 P1 -63.60(8) . . . no
I2 Cu2 P2 P1 161.62(7) . . . no
P5 Cu2 P2 P1 47.85(8) . . . no
I1 Cu2 P2 C2 46.2(3) . . . no
I2 Cu2 P2 C2 -88.5(2) . . . no
P5 Cu2 P2 C2 157.7(2) . . . no
I1 Cu2 P5 Cu6 63.20(7) . . . no
I2 Cu2 P5 Cu6 -158.21(5) . . . no
P2 Cu2 P5 Cu6 -46.80(7) . . . no
I1 Cu2 P5 P4 155.44(7) . . . no
I2 Cu2 P5 P4 -65.97(8) . . . no
P2 Cu2 P5 P4 45.44(8) . . . no
I1 Cu2 P5 C21 -94.7(3) . . 1_655 no
I2 Cu2 P5 C21 43.9(3) . . 1_655 no
P5 Cu2 P2 Cu4 -46.72(7) . . . no
I2 Cu2 P2 Cu3 26.35(6) . . . no
P5 Cu2 P2 Cu3 -87.42(6) . . . no
I1 Cu2 P2 Cu3 161.14(6) . . . no
I2 Cu2 P2 Cu4 67.05(7) . . . no
I1 Cu2 P2 Cu4 -158.16(5) . . . no
P2 Cu3 P4 C22 -170.3(3) . . 1_655 no
I3 Cu3 P2 C2 -70.8(3) . . . no
I3 Cu3 P2 Cu2 178.04(7) . . . no
P4 Cu3 P2 Cu2 82.94(5) . . . no
I3 Cu3 P4 C22 77.6(2) . . 1_655 no
I2 Cu3 P2 Cu4 -161.54(7) . . . no
I3 Cu3 P2 Cu4 45.15(5) . . . no
P4 Cu3 P2 Cu4 -49.95(5) . . . no
I2 Cu3 P2 Cu2 -28.64(6) . . . no
P4 Cu3 P2 C2 -165.9(3) . . . no
I2 Cu3 P2 C2 82.5(3) . . . no
P2 Cu3 P4 Cu4 69.25(7) . . . no
I2 Cu3 P2 P1 -107.52(13) . . . no
I2 Cu3 P4 Cu5 144.74(6) . . . no
I3 Cu3 P4 Cu5 -82.74(6) . . . no
I2 Cu3 P4 C22 -55.0(3) . . 1_655 no
I2 Cu3 P4 Cu4 -175.45(7) . . . no
I3 Cu3 P4 Cu4 -42.93(5) . . . no
P4 Cu3 P2 P1 4.06(13) . . . no
P2 Cu3 P4 Cu5 29.44(7) . . . no
I3 Cu3 P2 P1 99.16(13) . . . no
I2 Cu3 P4 P5 45.89(8) . . . no
P2 Cu3 P4 P5 -69.41(8) . . . no
I3 Cu3 P4 P5 178.42(7) . . . no
I4 Cu4 P2 Cu3 -170.04(7) . . . no
I3 Cu4 P2 Cu3 -40.97(5) . . . no
I4 Cu4 P2 Cu2 146.32(6) . . . no
P4 Cu4 P2 Cu3 72.68(7) . . . no
P2 Cu4 P4 Cu3 -51.32(5) . . . no
P2 Cu4 P4 Cu5 84.42(6) . . . no
I3 Cu4 P4 Cu5 -177.22(7) . . . no
I4 Cu4 P4 Cu5 -31.66(6) . . . no
P4 Cu4 P2 Cu2 29.04(7) . . . no
P2 Cu4 P4 P5 3.98(11) . . . no
I3 Cu4 P4 Cu3 47.04(5) . . . no
I3 Cu4 P2 P1 173.81(7) . . . no
I4 Cu4 P2 P1 44.73(8) . . . no
P4 Cu4 P2 P1 -72.55(8) . . . no
I3 Cu4 P4 P5 102.34(11) . . . no
I4 Cu4 P4 P5 -112.10(11) . . . no
I3 Cu4 P2 Cu2 -84.60(6) . . . no
I4 Cu4 P4 Cu3 -167.41(7) . . . no
I3 Cu4 P2 C2 69.0(3) . . . no
I4 Cu4 P2 C2 -60.1(3) . . . no
P4 Cu4 P2 C2 -177.3(3) . . . no
P2 Cu4 P4 C22 -151.3(3) . . 1_655 no
I3 Cu4 P4 C22 -52.9(3) . . 1_655 no
I4 Cu4 P4 C22 92.6(3) . . 1_655 no
P4 Cu5 P1 Cu1 -45.45(7) . . . no
I4 Cu5 P1 Cu1 -157.65(5) . . . no
I4 Cu5 P1 Cu6 163.21(7) . . . no
I5 Cu5 P1 Cu1 66.57(7) . . . no
I4 Cu5 P4 P5 156.19(7) . . . no
I5 Cu5 P4 Cu4 166.26(7) . . . no
P1 Cu5 P4 Cu4 -83.30(6) . . . no
I4 Cu5 P1 P2 -68.13(8) . . . no
P1 Cu5 P4 Cu3 -46.75(7) . . . no
I4 Cu5 P4 Cu4 29.50(6) . . . no
I5 Cu5 P4 C22 46.8(3) . . 1_655 no
P1 Cu5 P4 C22 157.2(3) . . 1_655 no
I5 Cu5 P1 Cu6 27.43(6) . . . no
P4 Cu5 P1 Cu6 -84.59(7) . . . no
I5 Cu5 P4 Cu3 -157.19(5) . . . no
P1 Cu5 P4 P5 43.39(8) . . . no
I4 Cu5 P4 C22 -90.0(3) . . 1_655 no
I5 Cu5 P1 C1 -92.9(3) . . . no
I5 Cu5 P4 P5 -67.05(8) . . . no
I4 Cu5 P4 Cu3 66.05(7) . . . no
P4 Cu5 P1 C1 155.1(3) . . . no
I4 Cu5 P1 C1 42.9(3) . . . no
I5 Cu5 P1 P2 156.10(7) . . . no
P4 Cu5 P1 P2 44.08(8) . . . no
I6 Cu6 P5 Cu1 -44.01(5) . . . no
P1 Cu6 P5 Cu1 69.04(7) . . . no
I5 Cu6 P5 Cu2 146.34(6) . . . no
I5 Cu6 P5 Cu1 -172.50(7) . . . no
P5 Cu6 P1 Cu1 -50.31(5) . . . no
I5 Cu6 P1 Cu5 -30.50(6) . . . no
I6 Cu6 P1 Cu5 178.89(7) . . . no
I6 Cu6 P1 Cu1 45.87(5) . . . no
I6 Cu6 P5 P4 173.88(7) . . . no
P1 Cu6 P5 P4 -73.07(8) . . . no
I6 Cu6 P1 C1 -54.2(3) . . . no
P5 Cu6 P1 Cu5 82.72(5) . . . no
I6 Cu6 P5 Cu2 -85.16(6) . . . no
P1 Cu6 P5 Cu2 27.89(7) . . . no
I5 Cu6 P5 P4 45.38(8) . . . no
I5 Cu6 P1 Cu1 -163.52(8) . . . no
P1 Cu6 P5 C21 -174.7(3) . . 1_655 no
P5 Cu6 P1 P2 6.60(11) . . . no
I5 Cu6 P1 C1 96.4(3) . . . no
P5 Cu6 P1 C1 -150.4(3) . . . no
I6 Cu6 P1 P2 102.78(11) . . . no
I6 Cu6 P5 C21 72.2(3) . . 1_655 no
I5 Cu6 P1 P2 -106.62(11) . . . no
I5 Cu6 P5 C21 -56.3(3) . . 1_655 no
N2 Cu7 P3 C2 -81.7(3) . . . no
N2 Cu7 P3 C1 58.6(3) . . . no
N1 Cu7 P3 C2 25.0(3) . . . no
N1 Cu7 P3 C1 165.3(3) . . . no
P3 Cu7 P6 C22 -66.2(3) . . . no
P6 Cu7 P3 C2 151.9(2) . . . no
N2 Cu7 P6 C21 29.1(3) . . . no
P6 Cu7 P3 C1 -67.8(3) . . . no
P3 Cu7 P6 C21 151.7(3) . . . no
N1 Cu7 P6 C21 -79.0(3) . . . no
N2 Cu7 P6 C22 171.1(3) . . . no
N1 Cu7 P6 C22 63.1(3) . . . no
C52 Fe1 C53 C54 120.2(8) . . . no
C51 Fe1 C53 C54 82.1(6) . . . no
C54 Fe1 C51 C56 -156.4(11) . . . no
C55 Fe1 C51 C56 -119.3(11) . . . no
N4 Fe1 C55 C51 137.0(6) . . . no
N4 Fe1 C53 C54 -111.4(5) . . . no
N5 Fe1 C53 C54 154.2(5) . . . no
C51 Fe1 C54 C59 156.4(13) . . . no
C55 Fe1 C53 C54 38.9(5) . . . no
N3 Fe1 C53 C58 95.3(13) . . . no
N4 Fe1 C53 C58 9.7(11) . . . no
N5 Fe1 C53 C58 -84.8(11) . . . no
C51 Fe1 C53 C58 -156.9(13) . . . no
C52 Fe1 C53 C58 -118.7(14) . . . no
C54 Fe1 C53 C58 121.1(13) . . . no
C55 Fe1 C53 C58 160.0(13) . . . no
C53 Fe1 C51 C56 160.0(11) . . . no
N3 Fe1 C52 C57 -131.6(10) . . . no
N4 Fe1 C52 C57 65.0(10) . . . no
N3 Fe1 C55 C51 -133.9(5) . . . no
N5 Fe1 C52 C57 -31.8(10) . . . no
N5 Fe1 C55 C51 -44.6(7) . . . no
C52 Fe1 C55 C51 37.3(5) . . . no
C52 Fe1 C54 C59 -160.2(13) . . . no
C53 Fe1 C54 C59 -122.6(13) . . . no
C55 Fe1 C54 C59 120.2(14) . . . no
N3 Fe1 C52 C53 104.8(10) . . . no
N4 Fe1 C52 C53 -58.7(7) . . . no
N5 Fe1 C52 C53 -155.5(6) . . . no
C51 Fe1 C52 C53 117.6(8) . . . no
C54 Fe1 C52 C53 36.8(6) . . . no
C55 Fe1 C52 C53 80.8(7) . . . no
N5 Fe1 C55 C60 75.1(10) . . . no
C51 Fe1 C55 C60 119.7(11) . . . no
C52 Fe1 C55 C60 157.1(10) . . . no
C53 Fe1 C55 C60 -158.1(10) . . . no
C54 Fe1 C55 C60 -119.5(11) . . . no
C54 Fe1 C51 C52 82.7(6) . . . no
C55 Fe1 C51 C52 119.9(7) . . . no
N3 Fe1 C51 C55 54.7(6) . . . no
N4 Fe1 C51 C55 -112.2(8) . . . no
N5 Fe1 C51 C55 144.0(5) . . . no
C52 Fe1 C51 C55 -119.9(7) . . . no
C53 Fe1 C51 C55 -80.7(6) . . . no
C54 Fe1 C51 C55 -37.1(6) . . . no
N3 Fe1 C51 C56 -64.6(10) . . . no
N4 Fe1 C51 C56 128.5(9) . . . no
N5 Fe1 C51 C56 24.7(10) . . . no
C52 Fe1 C51 C56 120.8(12) . . . no
N3 Fe1 C54 C55 -79.6(6) . . . no
N4 Fe1 C54 C55 -170.0(6) . . . no
C51 Fe1 C54 C55 36.2(6) . . . no
C51 Fe1 C52 C57 -118.7(11) . . . no
C53 Fe1 C52 C57 123.7(12) . . . no
C54 Fe1 C52 C57 160.4(11) . . . no
C55 Fe1 C52 C57 -155.6(10) . . . no
C53 Fe1 C55 C51 82.2(6) . . . no
C54 Fe1 C55 C51 120.8(8) . . . no
N3 Fe1 C55 C54 105.4(6) . . . no
N3 Fe1 C54 C53 163.2(5) . . . no
N4 Fe1 C54 C53 72.8(5) . . . no
C51 Fe1 C54 C53 -81.0(6) . . . no
C52 Fe1 C54 C53 -37.7(5) . . . no
C55 Fe1 C54 C53 -117.3(8) . . . no
C53 Fe1 C55 C54 -38.5(6) . . . no
N3 Fe1 C53 C52 -146.0(5) . . . no
N4 Fe1 C53 C52 128.4(6) . . . no
C52 Fe1 C54 C55 79.6(6) . . . no
N3 Fe1 C52 C51 -12.8(11) . . . no
N4 Fe1 C52 C51 -176.3(5) . . . no
N5 Fe1 C52 C51 86.9(5) . . . no
C53 Fe1 C52 C51 -117.6(8) . . . no
C54 Fe1 C52 C51 -80.8(6) . . . no
C55 Fe1 C52 C51 -36.9(5) . . . no
C53 Fe1 C51 C52 39.1(6) . . . no
N4 Fe1 C55 C54 16.3(9) . . . no
N5 Fe1 C55 C54 -165.4(6) . . . no
C51 Fe1 C55 C54 -120.8(8) . . . no
C52 Fe1 C55 C54 -83.4(6) . . . no
N3 Fe1 C53 C54 -25.8(7) . . . no
N4 Fe1 C54 C59 -49.8(12) . . . no
N3 Fe1 C54 C59 40.7(12) . . . no
N5 Fe1 C53 C52 33.9(8) . . . no
C51 Fe1 C53 C52 -38.2(6) . . . no
C54 Fe1 C53 C52 -120.2(8) . . . no
C55 Fe1 C53 C52 -81.3(6) . . . no
N4 Fe1 C51 C52 7.7(10) . . . no
C53 Fe1 C54 C55 117.3(8) . . . no
N4 Fe1 C55 C60 -103.3(9) . . . no
N5 Fe1 C51 C52 -96.1(5) . . . no
N3 Fe1 C55 C60 -14.1(9) . . . no
N3 Fe1 C51 C52 174.6(5) . . . no
Cu5 P1 P2 Cu2 -97.79(7) . . . no
Cu6 P1 P2 Cu4 69.61(11) . . . no
Cu6 P1 P2 C2 -162.4(2) . . . no
C1 P1 P2 Cu4 -128.1(2) . . . no
Cu1 P1 P2 Cu3 70.59(13) . . . no
Cu5 P1 P2 Cu3 -33.72(14) . . . no
Cu5 P1 P2 Cu4 9.81(7) . . . no
Cu5 P1 P2 C2 137.8(2) . . . no
Cu6 P1 P2 Cu2 -37.98(12) . . . no
Cu6 P1 P2 Cu3 26.08(19) . . . no
Cu1 P1 P2 Cu4 114.12(6) . . . no
P2 P1 C1 C3 171.7(5) . . . no
Cu1 P1 P2 Cu2 6.52(7) . . . no
C1 P1 P2 Cu3 -171.6(2) . . . no
Cu1 P1 P2 C2 -117.9(2) . . . no
C1 P1 P2 Cu2 124.4(2) . . . no
Cu6 P1 C1 C3 -26.8(7) . . . no
Cu5 P1 C1 C3 62.1(6) . . . no
Cu1 P1 C1 C3 -95.3(5) . . . no
P2 P1 C1 P3 -1.2(4) . . . no
C1 P1 P2 C2 -0.1(3) . . . no
Cu1 P1 C1 P3 91.9(4) . . . no
Cu5 P1 C1 P3 -110.8(4) . . . no
Cu6 P1 C1 P3 160.3(2) . . . no
Cu3 P2 C2 P3 174.2(2) . . . no
Cu2 P2 C2 C12 78.9(5) . . . no
Cu2 P2 C2 P3 -108.3(3) . . . no
Cu3 P2 C2 C12 1.4(6) . . . no
Cu4 P2 C2 C12 -71.5(6) . . . no
P1 P2 C2 P3 1.3(4) . . . no
Cu4 P2 C2 P3 101.3(3) . . . no
P1 P2 C2 C12 -171.4(5) . . . no
C2 P3 C1 P1 2.0(5) . . . no
C2 P3 C1 C3 -171.4(5) . . . no
Cu7 P3 C1 C3 42.9(6) . . . no
C1 P3 C2 C12 170.7(5) . . . no
C1 P3 C2 P2 -2.0(5) . . . no
Cu7 P3 C1 P1 -143.8(3) . . . no
Cu7 P3 C2 P2 145.1(3) . . . no
Cu7 P3 C2 C12 -42.1(6) . . . no
Cu5 P4 P5 Cu2 -96.71(7) . . . no
Cu5 P4 P5 Cu1 -32.47(13) . . . no
P5 P4 C22 P6 -0.2(4) 1_455 1_455 . no
Cu3 P4 C22 C32 -90.3(6) 1_455 1_455 . no
Cu4 P4 P5 C21 -162.3(2) . . 1_655 no
Cu5 P4 C22 P6 -113.4(3) 1_455 1_455 . no
Cu4 P4 P5 Cu1 29.75(17) . . . no
Cu4 P4 P5 Cu6 71.43(11) . . . no
Cu4 P4 C22 C32 -23.4(7) 1_455 1_455 . no
C22 P4 P5 Cu1 -169.4(2) 1_655 . . no
Cu4 P4 P5 Cu2 -34.48(13) . . . no
C22 P4 P5 Cu6 -127.8(2) 1_655 . . no
Cu5 P4 P5 Cu6 9.20(7) . . . no
Cu5 P4 P5 C21 135.5(2) . . 1_655 no
C22 P4 P5 C21 -1.5(3) 1_655 . 1_655 no
Cu5 P4 C22 C32 63.4(6) 1_455 1_455 . no
Cu4 P4 C22 P6 159.8(2) 1_455 1_455 . no
C22 P4 P5 Cu2 126.3(2) 1_655 . . no
Cu3 P4 P5 C21 -119.6(2) . . 1_655 no
Cu3 P4 P5 Cu1 72.44(11) . . . no
Cu3 P4 P5 Cu6 114.12(6) . . . no
P5 P4 C22 C32 176.6(5) 1_455 1_455 . no
Cu3 P4 P5 Cu2 8.21(7) . . . no
Cu3 P4 C22 P6 92.9(4) 1_455 1_455 . no
P4 P5 C21 P6 3.0(4) 1_455 1_455 . no
Cu1 P5 C21 C23 -6.6(7) 1_455 1_455 . no
Cu2 P5 C21 P6 -107.3(4) 1_455 1_455 . no
Cu2 P5 C21 C23 74.8(5) 1_455 1_455 . no
Cu1 P5 C21 P6 171.2(2) 1_455 1_455 . no
P4 P5 C21 C23 -174.8(5) 1_455 1_455 . no
Cu6 P5 C21 C23 -78.6(6) 1_455 1_455 . no
Cu6 P5 C21 P6 99.2(4) 1_455 1_455 . no
Cu7 P6 C21 P5 145.6(3) . . 1_455 no
C21 P6 C22 P4 2.0(5) . . 1_455 no
C21 P6 C22 C32 -175.1(5) . . . no
Cu7 P6 C22 P4 -145.2(3) . . 1_455 no
C22 P6 C21 P5 -3.3(5) . . 1_455 no
Cu7 P6 C21 C23 -36.6(6) . . . no
C22 P6 C21 C23 174.6(5) . . . no
Cu7 P6 C22 C32 37.7(6) . . . no
P3 C1 C3 C8 -89.5(7) . . . no
P1 C1 C3 C4 -85.9(7) . . . no
P1 C1 C3 C8 97.7(7) . . . no
P3 C1 C3 C4 86.9(7) . . . no
P3 C2 C12 C13 -82.4(7) . . . no
P2 C2 C12 C17 -89.0(7) . . . no
P3 C2 C12 C17 98.5(7) . . . no
P2 C2 C12 C13 90.1(7) . . . no
C4 C3 C8 C7 -4.4(10) . . . no
C8 C3 C4 C9 178.3(7) . . . no
C4 C3 C8 C11 174.5(8) . . . no
C1 C3 C4 C5 -173.1(7) . . . no
C1 C3 C4 C9 1.8(10) . . . no
C1 C3 C8 C11 -9.1(11) . . . no
C8 C3 C4 C5 3.5(11) . . . no
C1 C3 C8 C7 172.0(7) . . . no
C9 C4 C5 C6 -174.3(8) . . . no
C3 C4 C5 C6 0.6(14) . . . no
C4 C5 C6 C10 177.2(10) . . . no
C4 C5 C6 C7 -3.6(14) . . . no
C10 C6 C7 C8 -178.2(9) . . . no
C5 C6 C7 C8 2.6(14) . . . no
C6 C7 C8 C11 -177.6(9) . . . no
C6 C7 C8 C3 1.3(13) . . . no
C2 C12 C17 C16 177.8(6) . . . no
C13 C12 C17 C16 -1.3(10) . . . no
C13 C12 C17 C20 177.5(7) . . . no
C2 C12 C13 C14 -178.1(7) . . . no
C2 C12 C13 C18 0.9(10) . . . no
C2 C12 C17 C20 -3.4(10) . . . no
C17 C12 C13 C18 -180.0(7) . . . no
C17 C12 C13 C14 1.1(11) . . . no
C12 C13 C14 C15 -0.1(12) . . . no
C18 C13 C14 C15 -179.0(8) . . . no
C13 C14 C15 C19 179.2(9) . . . no
C13 C14 C15 C16 -0.7(13) . . . no
C19 C15 C16 C17 -179.4(9) . . . no
C14 C15 C16 C17 0.5(12) . . . no
C15 C16 C17 C12 0.5(12) . . . no
C15 C16 C17 C20 -178.3(7) . . . no
P5 C21 C23 C28 93.2(7) 1_455 . . no
P6 C21 C23 C24 91.3(7) . . . no
P6 C21 C23 C28 -84.6(7) . . . no
P5 C21 C23 C24 -90.9(7) 1_455 . . no
P4 C22 C32 C33 -88.3(7) 1_455 . . no
P4 C22 C32 C37 96.3(7) 1_455 . . no
P6 C22 C32 C33 88.5(7) . . . no
P6 C22 C32 C37 -86.9(7) . . . no
C24 C23 C28 C31 -179.2(7) . . . no
C21 C23 C24 C29 0.7(10) . . . no
C28 C23 C24 C25 1.9(10) . . . no
C21 C23 C24 C25 -174.0(7) . . . no
C21 C23 C28 C27 178.2(7) . . . no
C21 C23 C28 C31 -3.2(10) . . . no
C28 C23 C24 C29 176.6(7) . . . no
C24 C23 C28 C27 2.3(10) . . . no
C29 C24 C25 C26 -179.4(8) . . . no
C23 C24 C25 C26 -4.6(12) . . . no
C24 C25 C26 C30 -175.1(9) . . . no
C24 C25 C26 C27 3.1(13) . . . no
C25 C26 C27 C28 1.4(13) . . . no
C30 C26 C27 C28 179.6(9) . . . no
C26 C27 C28 C31 177.5(8) . . . no
C26 C27 C28 C23 -4.0(12) . . . no
C37 C32 C33 C38 -178.6(7) . . . no
C33 C32 C37 C36 -2.4(10) . . . no
C22 C32 C33 C34 -173.2(7) . . . no
C22 C32 C37 C36 173.0(6) . . . no
C22 C32 C33 C38 6.1(10) . . . no
C37 C32 C33 C34 2.3(11) . . . no
C22 C32 C37 C40 -6.9(10) . . . no
C33 C32 C37 C40 177.8(7) . . . no
C38 C33 C34 C35 -179.0(8) . . . no
C32 C33 C34 C35 0.3(13) . . . no
C33 C34 C35 C39 177.2(9) . . . no
C33 C34 C35 C36 -2.6(13) . . . no
C39 C35 C36 C37 -177.4(8) . . . no
C34 C35 C36 C37 2.4(13) . . . no
C35 C36 C37 C40 179.9(7) . . . no
C35 C36 C37 C32 0.0(11) . . . no
Fe1 C51 C55 C54 58.2(6) . . . no
C52 C51 C55 C54 0.4(10) . . . no
Fe1 C51 C55 C60 -124.3(9) . . . no
Fe1 C51 C52 C53 -60.9(6) . . . no
C56 C51 C55 Fe1 121.5(10) . . . no
Fe1 C51 C52 C57 124.2(10) . . . no
C55 C51 C52 Fe1 58.6(6) . . . no
C52 C51 C55 Fe1 -57.8(6) . . . no
C56 C51 C52 Fe1 -120.6(10) . . . no
C56 C51 C52 C53 178.5(9) . . . no
C56 C51 C55 C54 179.7(9) . . . no
C52 C51 C55 C60 177.9(9) . . . no
C56 C51 C52 C57 3.7(16) . . . no
C55 C51 C52 C57 -177.1(10) . . . no
C56 C51 C55 C60 -2.9(15) . . . no
C55 C51 C52 C53 -2.3(10) . . . no
Fe1 C52 C53 C58 119.6(9) . . . no
C57 C52 C53 C58 -4.1(16) . . . no
C51 C52 C53 Fe1 61.9(6) . . . no
C57 C52 C53 Fe1 -123.6(11) . . . no
C51 C52 C53 C54 3.4(10) . . . no
C51 C52 C53 C58 -178.6(9) . . . no
C57 C52 C53 C54 177.9(10) . . . no
Fe1 C52 C53 C54 -58.5(6) . . . no
Fe1 C53 C54 C55 -61.0(6) . . . no
C58 C53 C54 Fe1 -120.1(9) . . . no
C58 C53 C54 C55 178.9(9) . . . no
C58 C53 C54 C59 4.7(16) . . . no
C52 C53 C54 C55 -3.0(10) . . . no
Fe1 C53 C54 C59 124.8(10) . . . no
C52 C53 C54 Fe1 57.9(6) . . . no
C52 C53 C54 C59 -177.3(9) . . . no
Fe1 C54 C55 C51 -59.2(6) . . . no
C59 C54 C55 Fe1 -124.8(10) . . . no
C59 C54 C55 C51 176.0(9) . . . no
C59 C54 C55 C60 -1.5(15) . . . no
Fe1 C54 C55 C60 123.4(9) . . . no
C53 C54 C55 Fe1 60.8(6) . . . no
C53 C54 C55 C51 1.6(10) . . . no
C53 C54 C55 C60 -175.8(9) . . . no
