#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034410.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_7034410
loop_
_publ_author_name
'Wang, Yong'
'Lin, Chensheng'
'Ma, Xiao'
'Xue, Zhenzhen'
'Zhu, Xiaoquan'
'Cao, Wenhai'
'Hu, Shengmin'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 Influence of the central diamagnetic cyanidometal on the distant magnetic
 interaction in cyanide-bridged Fe(iii)-M(ii)-Fe(iii) complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7437
_journal_page_last               7448
_journal_paper_doi               10.1039/c5dt00383k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C94 H86 F18 Fe3 N8 O P7'
_chemical_formula_weight         2070.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-08 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.419(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.464(5)
_cell_length_b                   33.789(11)
_cell_length_c                   23.650(6)
_cell_measurement_reflns_used    25114
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0092
_cell_volume                     9140(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59648
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         15428
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1042P)²+20.5707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                12060
_reflns_number_total             15428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00383k2.cif
_cod_data_source_block           1041441
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034402--7034410.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7034410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.17218(6) 0.642929(19) 0.45841(3) 0.02739(19) Uani 1 1 d . . .
Fe2 Fe 1.02654(6) 0.86438(2) 0.39860(3) 0.0309(2) Uani 1 1 d . . .
Fe3 Fe 0.97347(6) 0.750381(19) 0.51926(3) 0.02817(19) Uani 1 1 d . . .
C1 C 1.0572(4) 0.71295(14) 0.4954(2) 0.0291(10) Uani 1 1 d . . .
C2 C 0.9958(4) 0.79138(14) 0.4695(2) 0.0309(11) Uani 1 1 d . . .
C3 C 0.7736(5) 0.79778(16) 0.5293(3) 0.0419(13) Uani 1 1 d . . .
H3A H 0.7221 0.7840 0.4952 0.050 Uiso 1 1 calc R . .
C4 C 0.7293(5) 0.82594(17) 0.5571(3) 0.0500(15) Uani 1 1 d . . .
H4A H 0.6491 0.8303 0.5417 0.060 Uiso 1 1 calc R . .
C5 C 0.8018(6) 0.84745(18) 0.6068(3) 0.0499(15) Uani 1 1 d . . .
H5A H 0.7717 0.8663 0.6252 0.060 Uiso 1 1 calc R . .
C6 C 0.9236(5) 0.84020(16) 0.6294(3) 0.0431(13) Uani 1 1 d . . .
C7 C 0.9615(5) 0.81075(15) 0.5997(2) 0.0346(11) Uani 1 1 d . . .
C8 C 1.0114(6) 0.86106(16) 0.6806(3) 0.0451(14) Uani 1 1 d . . .
H8A H 0.9881 0.8812 0.7001 0.054 Uiso 1 1 calc R . .
C9 C 1.1244(6) 0.85215(16) 0.7002(3) 0.0451(14) Uani 1 1 d . . .
H9A H 1.1784 0.8665 0.7326 0.054 Uiso 1 1 calc R . .
C10 C 1.1652(5) 0.82045(16) 0.6722(2) 0.0396(12) Uani 1 1 d . . .
C11 C 1.0823(5) 0.80046(14) 0.6218(2) 0.0336(11) Uani 1 1 d . . .
C12 C 1.2822(5) 0.80907(16) 0.6917(2) 0.0419(13) Uani 1 1 d . . .
H12A H 1.3402 0.8220 0.7243 0.050 Uiso 1 1 calc R . .
C13 C 1.3101(5) 0.77839(16) 0.6615(2) 0.0400(12) Uani 1 1 d . . .
H13A H 1.3870 0.7697 0.6748 0.048 Uiso 1 1 calc R . .
C14 C 1.2218(4) 0.76004(15) 0.6104(2) 0.0326(11) Uani 1 1 d . . .
H14A H 1.2427 0.7397 0.5903 0.039 Uiso 1 1 calc R . .
C15 C 0.7774(5) 0.74187(16) 0.3945(2) 0.0386(12) Uani 1 1 d . . .
H15A H 0.8153 0.7602 0.3796 0.046 Uiso 1 1 calc R . .
C16 C 0.6693(5) 0.72627(17) 0.3539(3) 0.0443(13) Uani 1 1 d . . .
H16A H 0.6363 0.7349 0.3133 0.053 Uiso 1 1 calc R . .
C17 C 0.6133(4) 0.69877(16) 0.3737(3) 0.0442(14) Uani 1 1 d . . .
H17A H 0.5422 0.6884 0.3468 0.053 Uiso 1 1 calc R . .
C18 C 0.6635(4) 0.68592(15) 0.4356(3) 0.0366(12) Uani 1 1 d . . .
C19 C 0.7710(4) 0.70335(15) 0.4737(2) 0.0330(11) Uani 1 1 d . . .
C20 C 0.6138(5) 0.65723(17) 0.4629(3) 0.0466(14) Uani 1 1 d . . .
H20A H 0.5439 0.6450 0.4384 0.056 Uiso 1 1 calc R . .
C21 C 0.6654(5) 0.64747(18) 0.5231(3) 0.0500(15) Uani 1 1 d . . .
H21A H 0.6304 0.6287 0.5391 0.060 Uiso 1 1 calc R . .
C22 C 0.7746(5) 0.66568(16) 0.5634(3) 0.0401(12) Uani 1 1 d . . .
C23 C 0.8268(4) 0.69281(14) 0.5372(2) 0.0324(11) Uani 1 1 d . . .
C24 C 0.8305(5) 0.65834(18) 0.6273(3) 0.0477(14) Uani 1 1 d . . .
H24A H 0.7989 0.6408 0.6468 0.057 Uiso 1 1 calc R . .
C25 C 0.9333(5) 0.67800(17) 0.6597(3) 0.0445(13) Uani 1 1 d . . .
H25A H 0.9710 0.6740 0.7020 0.053 Uiso 1 1 calc R . .
C26 C 0.9823(5) 0.70387(16) 0.6303(3) 0.0388(12) Uani 1 1 d . . .
H26A H 1.0530 0.7162 0.6535 0.047 Uiso 1 1 calc R . .
C27 C 1.3061(4) 0.67453(15) 0.4417(2) 0.0331(11) Uani 1 1 d . . .
H27A H 1.3018 0.7021 0.4280 0.040 Uiso 1 1 d R . .
C28 C 1.3509(4) 0.66150(16) 0.5037(2) 0.0357(11) Uani 1 1 d . . .
H28A H 1.3822 0.6785 0.5402 0.043 Uiso 1 1 d R . .
C29 C 1.3426(4) 0.61994(16) 0.5042(2) 0.0365(12) Uani 1 1 d . . .
H29A H 1.3694 0.6032 0.5411 0.044 Uiso 1 1 d R . .
C30 C 1.2904(4) 0.60649(16) 0.4418(3) 0.0379(12) Uani 1 1 d . . .
H30A H 1.2775 0.5788 0.4284 0.045 Uiso 1 1 d R . .
C31 C 1.2697(4) 0.64041(15) 0.4028(2) 0.0331(11) Uani 1 1 d . . .
H31A H 1.2377 0.6403 0.3577 0.040 Uiso 1 1 d R . .
C32 C 0.9467(4) 0.59622(16) 0.4735(3) 0.0378(12) Uani 1 1 d . . .
H32A H 0.9268 0.5696 0.4572 0.045 Uiso 1 1 calc R . .
H32B H 0.9117 0.6006 0.5030 0.045 Uiso 1 1 calc R . .
C33 C 0.8974(4) 0.62640(15) 0.4205(3) 0.0369(12) Uani 1 1 d . . .
H33A H 0.8898 0.6521 0.4368 0.044 Uiso 1 1 calc R . .
H33B H 0.8206 0.6180 0.3918 0.044 Uiso 1 1 calc R . .
C34 C 1.1368(5) 0.61621(15) 0.5911(2) 0.0355(11) Uani 1 1 d . . .
C35 C 1.2181(5) 0.64604(15) 0.6200(2) 0.0358(11) Uani 1 1 d . . .
H35A H 1.2529 0.6599 0.5978 0.043 Uiso 1 1 calc R . .
C36 C 1.2471(5) 0.65504(18) 0.6817(3) 0.0450(13) Uani 1 1 d . . .
H36A H 1.3005 0.6751 0.7007 0.054 Uiso 1 1 calc R . .
C37 C 1.1957(6) 0.63376(18) 0.7153(3) 0.0485(14) Uani 1 1 d . . .
H37A H 1.2156 0.6394 0.7567 0.058 Uiso 1 1 calc R . .
C38 C 1.1158(6) 0.60447(19) 0.6870(3) 0.0527(15) Uani 1 1 d . . .
H38A H 1.0817 0.5905 0.7094 0.063 Uiso 1 1 calc R . .
C39 C 1.0855(5) 0.59563(16) 0.6253(3) 0.0425(13) Uani 1 1 d . . .
H39A H 1.0308 0.5759 0.6066 0.051 Uiso 1 1 calc R . .
C40 C 1.1651(5) 0.55039(15) 0.5217(2) 0.0375(12) Uani 1 1 d . . .
C41 C 1.2484(5) 0.53781(17) 0.5786(3) 0.0484(14) Uani 1 1 d . . .
H41A H 1.2725 0.5550 0.6121 0.058 Uiso 1 1 calc R . .
C42 C 1.2958(5) 0.49968(18) 0.5857(3) 0.0537(16) Uani 1 1 d . . .
H42A H 1.3480 0.4910 0.6241 0.064 Uiso 1 1 calc R . .
C43 C 1.2637(5) 0.47468(17) 0.5344(3) 0.0545(17) Uani 1 1 d . . .
H43A H 1.2976 0.4498 0.5382 0.065 Uiso 1 1 calc R . .
C44 C 1.1817(5) 0.48690(16) 0.4779(3) 0.0490(15) Uani 1 1 d . . .
H44A H 1.1594 0.4700 0.4441 0.059 Uiso 1 1 calc R . .
C45 C 1.1323(5) 0.52468(16) 0.4717(3) 0.0460(14) Uani 1 1 d . . .
H45A H 1.0769 0.5327 0.4337 0.055 Uiso 1 1 calc R . .
C46 C 0.9752(5) 0.58323(15) 0.3380(2) 0.0398(12) Uani 1 1 d . . .
C47 C 1.0583(5) 0.57059(15) 0.3161(2) 0.0406(12) Uani 1 1 d . . .
H47A H 1.1231 0.5864 0.3222 0.049 Uiso 1 1 calc R . .
C48 C 1.0452(6) 0.53448(18) 0.2852(3) 0.0534(16) Uani 1 1 d . . .
H48A H 1.1010 0.5264 0.2708 0.064 Uiso 1 1 calc R . .
C49 C 0.9486(7) 0.5108(2) 0.2760(3) 0.0657(19) Uani 1 1 d . . .
H49A H 0.9388 0.4869 0.2550 0.079 Uiso 1 1 calc R . .
C50 C 0.8674(7) 0.5231(2) 0.2984(4) 0.067(2) Uani 1 1 d . . .
H50A H 0.8036 0.5070 0.2931 0.080 Uiso 1 1 calc R . .
C51 C 0.8782(5) 0.55871(18) 0.3285(3) 0.0501(15) Uani 1 1 d . . .
H51A H 0.8216 0.5665 0.3426 0.060 Uiso 1 1 calc R . .
C52 C 0.9383(4) 0.66790(15) 0.3224(2) 0.0338(11) Uani 1 1 d . . .
C53 C 0.8194(5) 0.66719(18) 0.2833(3) 0.0476(15) Uani 1 1 d . . .
H53A H 0.7714 0.6471 0.2869 0.057 Uiso 1 1 calc R . .
C54 C 0.7735(5) 0.6962(2) 0.2394(3) 0.0572(17) Uani 1 1 d . . .
H54A H 0.6941 0.6960 0.2143 0.069 Uiso 1 1 calc R . .
C55 C 0.8445(5) 0.72601(17) 0.2318(3) 0.0443(13) Uani 1 1 d . . .
H55A H 0.8134 0.7453 0.2015 0.053 Uiso 1 1 calc R . .
C56 C 0.9616(5) 0.72626(16) 0.2702(3) 0.0438(13) Uani 1 1 d . . .
H56A H 1.0102 0.7457 0.2655 0.053 Uiso 1 1 calc R . .
C57 C 1.0078(5) 0.69764(15) 0.3159(3) 0.0398(13) Uani 1 1 d . . .
H57A H 1.0864 0.6987 0.3423 0.048 Uiso 1 1 calc R . .
C58 C 1.0496(5) 0.89654(18) 0.3295(3) 0.0455(14) Uani 1 1 d . . .
H58A H 1.0733 0.9243 0.3313 0.055 Uiso 1 1 d R . .
C59 C 1.1243(5) 0.86256(17) 0.3450(2) 0.0430(13) Uani 1 1 d . . .
H59A H 1.2099 0.8631 0.3607 0.052 Uiso 1 1 d R . .
C60 C 1.0568(5) 0.82880(17) 0.3340(2) 0.0414(13) Uani 1 1 d . . .
H60A H 1.0863 0.8015 0.3411 0.050 Uiso 1 1 d R . .
C61 C 0.9362(5) 0.83977(18) 0.3110(2) 0.0419(13) Uani 1 1 d . . .
H61A H 0.8688 0.8219 0.2988 0.050 Uiso 1 1 d R . .
C62 C 0.9323(5) 0.88142(19) 0.3073(2) 0.0472(14) Uani 1 1 d . . .
H62A H 0.8611 0.8975 0.2925 0.057 Uiso 1 1 d R . .
C63 C 1.1076(4) 0.88740(15) 0.5419(2) 0.0349(11) Uani 1 1 d . . .
H63A H 1.0844 0.8618 0.5518 0.042 Uiso 1 1 calc R . .
H63B H 1.1642 0.8989 0.5795 0.042 Uiso 1 1 calc R . .
C64 C 1.0002(4) 0.91459(15) 0.5144(2) 0.0344(11) Uani 1 1 d . . .
H64A H 1.0249 0.9420 0.5188 0.041 Uiso 1 1 calc R . .
H64B H 0.9494 0.9109 0.5362 0.041 Uiso 1 1 calc R . .
C65 C 1.2505(4) 0.92804(15) 0.4883(3) 0.0379(12) Uani 1 1 d . . .
C66 C 1.2669(5) 0.95655(16) 0.5339(3) 0.0458(14) Uani 1 1 d . . .
H66A H 1.2409 0.9516 0.5651 0.055 Uiso 1 1 calc R . .
C67 C 1.3213(6) 0.99188(18) 0.5330(3) 0.0568(17) Uani 1 1 d . . .
H67A H 1.3329 1.0104 0.5639 0.068 Uiso 1 1 calc R . .
C68 C 1.3586(7) 1.0000(2) 0.4866(4) 0.080(2) Uani 1 1 d . . .
H68A H 1.3936 1.0242 0.4859 0.096 Uiso 1 1 calc R . .
C69 C 1.3441(8) 0.9725(2) 0.4415(4) 0.079(2) Uani 1 1 d . . .
H69A H 1.3692 0.9779 0.4101 0.095 Uiso 1 1 calc R . .
C70 C 1.2916(6) 0.93619(19) 0.4429(3) 0.0557(16) Uani 1 1 d . . .
H70A H 1.2840 0.9172 0.4131 0.067 Uiso 1 1 calc R . .
C71 C 1.2957(4) 0.84762(16) 0.5224(2) 0.0356(11) Uani 1 1 d . . .
C72 C 1.3820(5) 0.85763(17) 0.5798(3) 0.0472(15) Uani 1 1 d . . .
H72A H 1.3768 0.8812 0.5988 0.057 Uiso 1 1 calc R . .
C73 C 1.4753(5) 0.83234(19) 0.6083(3) 0.0526(16) Uani 1 1 d . . .
H73A H 1.5328 0.8391 0.6464 0.063 Uiso 1 1 calc R . .
C74 C 1.4839(5) 0.79716(18) 0.5808(3) 0.0466(14) Uani 1 1 d . . .
H74A H 1.5465 0.7802 0.6004 0.056 Uiso 1 1 calc R . .
C75 C 1.3982(5) 0.78733(17) 0.5237(3) 0.0451(13) Uani 1 1 d . . .
H75A H 1.4040 0.7638 0.5047 0.054 Uiso 1 1 calc R . .
C76 C 1.3042(5) 0.81231(16) 0.4948(3) 0.0409(12) Uani 1 1 d . . .
H76A H 1.2467 0.8053 0.4568 0.049 Uiso 1 1 calc R . .
C77 C 0.8835(5) 0.95145(14) 0.3941(2) 0.0369(12) Uani 1 1 d . . .
C78 C 0.9738(5) 0.97775(16) 0.4007(3) 0.0445(13) Uani 1 1 d . . .
H78A H 1.0503 0.9711 0.4261 0.053 Uiso 1 1 calc R . .
C79 C 0.9514(6) 1.01386(17) 0.3700(3) 0.0507(15) Uani 1 1 d . . .
H79A H 1.0128 1.0307 0.3737 0.061 Uiso 1 1 calc R . .
C80 C 0.8370(6) 1.02469(17) 0.3338(3) 0.0556(17) Uani 1 1 d . . .
H80A H 0.8210 1.0493 0.3145 0.067 Uiso 1 1 calc R . .
C81 C 0.7477(6) 0.99872(18) 0.3268(3) 0.0552(16) Uani 1 1 d . . .
H81A H 0.6710 1.0057 0.3024 0.066 Uiso 1 1 calc R . .
C82 C 0.7709(5) 0.96236(18) 0.3558(3) 0.0472(14) Uani 1 1 d . . .
H82A H 0.7096 0.9448 0.3494 0.057 Uiso 1 1 calc R . .
C83 C 0.7764(4) 0.88456(14) 0.4256(2) 0.0357(11) Uani 1 1 d . . .
C84 C 0.7186(5) 0.90337(16) 0.4580(3) 0.0428(13) Uani 1 1 d . . .
H84A H 0.7554 0.9237 0.4854 0.051 Uiso 1 1 calc R . .
C85 C 0.6065(5) 0.89195(17) 0.4495(3) 0.0489(15) Uani 1 1 d . . .
H85A H 0.5683 0.9048 0.4710 0.059 Uiso 1 1 calc R . .
C86 C 0.5513(5) 0.86161(18) 0.4094(3) 0.0520(16) Uani 1 1 d . . .
H86A H 0.4757 0.8543 0.4035 0.062 Uiso 1 1 calc R . .
C87 C 0.6088(5) 0.84209(18) 0.3780(3) 0.0494(15) Uani 1 1 d . . .
H87A H 0.5722 0.8212 0.3517 0.059 Uiso 1 1 calc R . .
C88 C 0.7206(5) 0.85345(16) 0.3854(3) 0.0428(13) Uani 1 1 d . . .
H88A H 0.7583 0.8405 0.3639 0.051 Uiso 1 1 calc R . .
C89 C 0.4152(12) 1.0551(5) 0.3286(7) 0.162(6) Uani 1 1 d DU . .
H89A H 0.4801 1.0721 0.3509 0.243 Uiso 1 1 calc R . .
H89B H 0.3864 1.0613 0.2854 0.243 Uiso 1 1 calc R . .
H89C H 0.4403 1.0280 0.3349 0.243 Uiso 1 1 calc R . .
C90 C 0.3243(15) 1.0611(5) 0.3501(8) 0.158(6) Uani 1 1 d DU . .
N7 N 0.2393(13) 1.0607(4) 0.3595(7) 0.182(5) Uani 1 1 d DU . .
C91 C 0.4794(14) 0.9173(5) 0.2463(8) 0.190(7) Uani 1 1 d DU . .
H91A H 0.5377 0.9324 0.2388 0.285 Uiso 1 1 calc R . .
H91B H 0.4230 0.9074 0.2079 0.285 Uiso 1 1 calc R . .
H91C H 0.5160 0.8955 0.2731 0.285 Uiso 1 1 calc R . .
C92 C 0.4226(13) 0.9418(5) 0.2745(7) 0.140(5) Uani 1 1 d DU . .
O2 O 1.7451(16) 0.5531(5) 0.6614(8) 0.104(4) Uani 0.50 1 d PU A 1
H2A H 1.6888 0.5456 0.6287 0.125 Uiso 0.50 1 d PR A 1
H2B H 1.7171 0.5561 0.6885 0.125 Uiso 0.50 1 d PR A 1
C95 C 1.5961(16) 0.5410(5) 0.5621(7) 0.091(5) Uani 0.50 1 d PDU B 2
H95A H 1.5836 0.5690 0.5600 0.109 Uiso 0.50 1 d PR B 2
H95B H 1.6688 0.5362 0.5581 0.109 Uiso 0.50 1 d PR B 2
C96 C 1.4982(13) 0.5215(4) 0.5079(7) 0.079(5) Uani 0.50 1 d PDU . 2
H96A H 1.4972 0.5323 0.4701 0.118 Uiso 0.50 1 d PR . 2
H96B H 1.5108 0.4935 0.5087 0.118 Uiso 0.50 1 d PR . 2
H96C H 1.4246 0.5267 0.5106 0.118 Uiso 0.50 1 d PR . 2
O1 O 1.6190(16) 0.5287(6) 0.6235(8) 0.170(6) Uani 0.50 1 d PDU B 2
C94 C 1.694(2) 0.5532(9) 0.6732(10) 0.137(7) Uani 0.50 1 d PDU B 2
H94A H 1.7124 0.5402 0.7125 0.165 Uiso 0.50 1 calc PR B 2
H94B H 1.6571 0.5784 0.6735 0.165 Uiso 0.50 1 calc PR B 2
C93 C 1.8159(16) 0.5599(4) 0.6606(10) 0.093(6) Uani 0.50 1 d PDU B 2
H93A H 1.8694 0.5763 0.6925 0.139 Uiso 0.50 1 calc PR B 2
H93B H 1.7964 0.5725 0.6213 0.139 Uiso 0.50 1 calc PR B 2
H93C H 1.8517 0.5347 0.6606 0.139 Uiso 0.50 1 calc PR B 2
N8 N 0.3675(15) 0.9526(5) 0.2996(7) 0.211(7) Uani 1 1 d DU . .
N1 N 1.1043(3) 0.68722(12) 0.48014(18) 0.0297(9) Uani 1 1 d . . .
N2 N 1.0054(3) 0.81933(12) 0.44183(19) 0.0302(9) Uani 1 1 d . . .
N3 N 0.8889(4) 0.78983(12) 0.5501(2) 0.0339(9) Uani 1 1 d . . .
N4 N 1.1097(3) 0.77069(12) 0.59004(18) 0.0298(9) Uani 1 1 d . . .
N5 N 0.8275(3) 0.73111(12) 0.45383(19) 0.0326(9) Uani 1 1 d . . .
N6 N 0.9307(3) 0.71139(12) 0.57027(19) 0.0308(9) Uani 1 1 d . . .
P1 P 1.10751(11) 0.60102(4) 0.51253(6) 0.0325(3) Uani 1 1 d . . .
P2 P 0.99715(11) 0.62967(4) 0.38109(6) 0.0305(3) Uani 1 1 d . . .
P3 P 1.17289(11) 0.88155(4) 0.48500(6) 0.0321(3) Uani 1 1 d . . .
P4 P 0.91967(11) 0.90226(4) 0.43118(6) 0.0320(3) Uani 1 1 d . . .
P5 P 0.54664(19) 1.08407(6) 0.19730(10) 0.0803(7) Uani 1 1 d DU . .
P6 P 1.32307(12) 0.76046(4) 0.32957(7) 0.0369(3) Uani 1 1 d . . .
P7 P 0.56821(15) 0.81608(8) 0.17908(8) 0.0754(7) Uani 1 1 d D . .
F1 F 0.5113(8) 1.0752(3) 0.1241(3) 0.061(2) Uani 0.50 1 d PDU C 1
F2 F 0.4165(6) 1.0952(3) 0.1795(5) 0.072(3) Uani 0.50 1 d PDU C 1
F3 F 0.5285(10) 1.0389(2) 0.2051(6) 0.070(3) Uani 0.50 1 d PDU C 1
F4 F 0.6789(6) 1.0724(3) 0.2043(5) 0.062(3) Uani 0.50 1 d PDU C 1
F5 F 0.5871(15) 1.0913(6) 0.2689(4) 0.073(5) Uani 0.50 1 d PDU C 1
F6 F 0.5750(17) 1.1285(3) 0.1877(9) 0.067(6) Uani 0.50 1 d PDU C 1
F1A F 0.6512(10) 1.0609(4) 0.1937(8) 0.133(7) Uani 0.50 1 d PDU C 2
F2A F 0.4638(12) 1.0784(5) 0.1278(4) 0.139(6) Uani 0.50 1 d PDU C 2
F3A F 0.4964(13) 1.0444(3) 0.2145(7) 0.117(6) Uani 0.50 1 d PDU C 2
F4A F 0.4423(11) 1.1052(4) 0.2092(8) 0.142(6) Uani 0.50 1 d PDU C 2
F5A F 0.6178(15) 1.0910(5) 0.2701(4) 0.059(4) Uani 0.50 1 d PDU C 2
F6A F 0.5895(18) 1.1248(3) 0.1818(10) 0.060(4) Uani 0.50 1 d PDU C 2
F7 F 1.4338(3) 0.75586(11) 0.39347(15) 0.0510(9) Uani 1 1 d . . .
F8 F 1.4060(3) 0.76358(10) 0.29299(15) 0.0481(8) Uani 1 1 d . . .
F9 F 1.2384(3) 0.75737(9) 0.36664(15) 0.0439(7) Uani 1 1 d . . .
F10 F 1.3281(3) 0.80745(9) 0.33834(17) 0.0510(8) Uani 1 1 d . . .
F11 F 1.3164(3) 0.71336(9) 0.32133(15) 0.0498(8) Uani 1 1 d . . .
F12 F 1.2097(3) 0.76522(10) 0.26580(15) 0.0485(8) Uani 1 1 d . . .
F13 F 0.6348(15) 0.7809(4) 0.2200(8) 0.225(12) Uani 0.50 1 d PDU D 1
F14 F 0.4505(8) 0.7932(4) 0.1452(8) 0.054(4) Uani 0.50 1 d PD D 1
F15 F 0.6789(7) 0.8467(3) 0.2140(4) 0.070(2) Uani 0.50 1 d PDU D 1
F16 F 0.6104(14) 0.8068(4) 0.1266(6) 0.099(6) Uani 0.50 1 d PDU D 1
F17 F 0.5081(10) 0.8563(3) 0.1441(6) 0.077(4) Uani 0.50 1 d PDU D 1
F18 F 0.5294(11) 0.8239(3) 0.2347(4) 0.068(3) Uani 0.50 1 d PDU D 1
F16A F 0.5276(13) 0.8404(4) 0.2249(6) 0.105(5) Uani 0.50 1 d PDU D 2
F15A F 0.5971(7) 0.7712(3) 0.2108(4) 0.084(3) Uani 0.50 1 d PDU D 2
F14A F 0.7038(6) 0.8221(3) 0.2147(4) 0.085(3) Uani 0.50 1 d PDU D 2
F13A F 0.6016(13) 0.7937(4) 0.1271(6) 0.082(4) Uani 0.50 1 d PD D 2
F17A F 0.5506(10) 0.8540(3) 0.1383(6) 0.076(4) Uani 0.50 1 d PDU D 2
F18A F 0.4359(8) 0.8026(4) 0.1403(7) 0.042(3) Uani 0.50 1 d PD D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N1 Fe1 C30 162.0(2) .
N1 Fe1 C29 128.31(19) .
C30 Fe1 C29 39.9(2) .
N1 Fe1 C31 129.10(19) .
C30 Fe1 C31 39.8(2) .
C29 Fe1 C31 66.1(2) .
N1 Fe1 C28 96.93(19) .
C30 Fe1 C28 66.0(2) .
C29 Fe1 C28 38.6(2) .
C31 Fe1 C28 65.4(2) .
N1 Fe1 C27 96.97(18) .
C30 Fe1 C27 66.3(2) .
C29 Fe1 C27 65.2(2) .
C31 Fe1 C27 39.20(19) .
C28 Fe1 C27 38.56(19) .
N1 Fe1 P1 92.48(13) .
C30 Fe1 P1 100.09(16) .
C29 Fe1 P1 89.51(15) .
C31 Fe1 P1 138.42(14) .
C28 Fe1 P1 115.66(15) .
C27 Fe1 P1 153.39(14) .
N1 Fe1 P2 89.11(12) .
C30 Fe1 P2 104.98(16) .
C29 Fe1 P2 142.27(16) .
C31 Fe1 P2 95.59(14) .
C28 Fe1 P2 159.43(15) .
C27 Fe1 P2 121.29(14) .
P1 Fe1 P2 83.54(6) .
N2 Fe2 C58 158.6(2) .
N2 Fe2 C59 122.8(2) .
C58 Fe2 C59 40.3(2) .
N2 Fe2 C62 129.3(2) .
C58 Fe2 C62 40.4(2) .
C59 Fe2 C62 66.6(2) .
N2 Fe2 C60 92.1(2) .
C58 Fe2 C60 66.7(2) .
C59 Fe2 C60 38.6(2) .
C62 Fe2 C60 66.0(2) .
N2 Fe2 C61 94.5(2) .
C58 Fe2 C61 67.5(2) .
C59 Fe2 C61 66.4(2) .
C62 Fe2 C61 39.4(2) .
C60 Fe2 C61 39.9(2) .
N2 Fe2 P4 92.55(13) .
C58 Fe2 P4 105.33(17) .
C59 Fe2 P4 144.62(17) .
C62 Fe2 P4 91.83(17) .
C60 Fe2 P4 154.34(16) .
C61 Fe2 P4 114.55(16) .
N2 Fe2 P3 87.31(12) .
C58 Fe2 P3 105.59(18) .
C59 Fe2 P3 95.94(17) .
C62 Fe2 P3 143.41(19) .
C60 Fe2 P3 120.28(16) .
C61 Fe2 P3 160.06(17) .
P4 Fe2 P3 85.15(6) .
C1 Fe3 C2 94.0(2) .
C1 Fe3 N5 89.50(19) .
C2 Fe3 N5 94.10(19) .
C1 Fe3 N4 95.55(18) .
C2 Fe3 N4 89.04(18) .
N5 Fe3 N4 173.86(18) .
C1 Fe3 N6 92.95(19) .
C2 Fe3 N6 172.30(18) .
N5 Fe3 N6 82.61(17) .
N4 Fe3 N6 93.62(16) .
C1 Fe3 N3 176.67(19) .
C2 Fe3 N3 88.17(19) .
N5 Fe3 N3 92.88(17) .
N4 Fe3 N3 81.94(17) .
N6 Fe3 N3 85.05(18) .
N1 C1 Fe3 175.2(4) .
N2 C2 Fe3 173.4(4) .
N3 C3 C4 122.0(6) .
N3 C3 H3A 119.0 .
C4 C3 H3A 119.0 .
C5 C4 C3 121.2(6) .
C5 C4 H4A 119.4 .
C3 C4 H4A 119.4 .
C4 C5 C6 118.3(5) .
C4 C5 H5A 120.8 .
C6 C5 H5A 120.8 .
C7 C6 C5 117.2(5) .
C7 C6 C8 118.0(5) .
C5 C6 C8 124.8(5) .
N3 C7 C6 124.0(5) .
N3 C7 C11 115.6(5) .
C6 C7 C11 120.4(5) .
C9 C8 C6 121.6(5) .
C9 C8 H8A 119.2 .
C6 C8 H8A 119.2 .
C8 C9 C10 121.4(5) .
C8 C9 H9A 119.3 .
C10 C9 H9A 119.3 .
C12 C10 C11 117.9(5) .
C12 C10 C9 124.1(5) .
C11 C10 C9 118.0(5) .
N4 C11 C10 123.8(5) .
N4 C11 C7 115.6(4) .
C10 C11 C7 120.5(5) .
C13 C12 C10 118.7(5) .
C13 C12 H12A 120.6 .
C10 C12 H12A 120.6 .
C12 C13 C14 120.1(5) .
C12 C13 H13A 119.9 .
C14 C13 H13A 119.9 .
N4 C14 C13 122.6(5) .
N4 C14 H14A 118.7 .
C13 C14 H14A 118.7 .
N5 C15 C16 122.2(5) .
N5 C15 H15A 118.9 .
C16 C15 H15A 118.9 .
C17 C16 C15 120.4(5) .
C17 C16 H16A 119.8 .
C15 C16 H16A 119.8 .
C16 C17 C18 119.5(5) .
C16 C17 H17A 120.2 .
C18 C17 H17A 120.2 .
C17 C18 C19 116.9(5) .
C17 C18 C20 125.6(5) .
C19 C18 C20 117.6(5) .
N5 C19 C18 123.6(5) .
N5 C19 C23 115.6(4) .
C18 C19 C23 120.7(5) .
C21 C20 C18 122.0(5) .
C21 C20 H20A 119.0 .
C18 C20 H20A 119.0 .
C20 C21 C22 121.2(6) .
C20 C21 H21A 119.4 .
C22 C21 H21A 119.4 .
C23 C22 C24 118.0(5) .
C23 C22 C21 117.7(5) .
C24 C22 C21 124.3(5) .
N6 C23 C22 123.1(5) .
N6 C23 C19 116.2(4) .
C22 C23 C19 120.7(5) .
C25 C24 C22 117.9(5) .
C25 C24 H24A 121.1 .
C22 C24 H24A 121.1 .
C24 C25 C26 121.2(5) .
C24 C25 H25A 119.4 .
C26 C25 H25A 119.4 .
N6 C26 C25 121.9(5) .
N6 C26 H26A 119.1 .
C25 C26 H26A 119.1 .
C28 C27 C31 107.9(5) .
C28 C27 Fe1 70.7(3) .
C31 C27 Fe1 69.3(3) .
C28 C27 H27A 125.7 .
C31 C27 H27A 126.3 .
Fe1 C27 H27A 126.0 .
C29 C28 C27 108.6(5) .
C29 C28 Fe1 69.4(3) .
C27 C28 Fe1 70.8(3) .
C29 C28 H28A 125.7 .
C27 C28 H28A 125.7 .
Fe1 C28 H28A 125.7 .
C28 C29 C30 108.2(5) .
C28 C29 Fe1 72.0(3) .
C30 C29 Fe1 68.6(3) .
C28 C29 H29A 125.7 .
C30 C29 H29A 126.1 .
Fe1 C29 H29A 125.8 .
C31 C30 C29 107.6(5) .
C31 C30 Fe1 71.7(3) .
C29 C30 Fe1 71.5(3) .
C31 C30 H30A 126.3 .
C29 C30 H30A 125.9 .
Fe1 C30 H30A 126.2 .
C30 C31 C27 107.6(5) .
C30 C31 Fe1 68.4(3) .
C27 C31 Fe1 71.5(3) .
C30 C31 H31A 126.3 .
C27 C31 H31A 126.1 .
Fe1 C31 H31A 126.2 .
C33 C32 P1 110.6(3) .
C33 C32 H32A 109.5 .
P1 C32 H32A 109.5 .
C33 C32 H32B 109.5 .
P1 C32 H32B 109.5 .
H32A C32 H32B 108.1 .
C32 C33 P2 108.8(4) .
C32 C33 H33A 109.9 .
P2 C33 H33A 109.9 .
C32 C33 H33B 109.9 .
P2 C33 H33B 109.9 .
H33A C33 H33B 108.3 .
C39 C34 C35 118.9(5) .
C39 C34 P1 119.9(4) .
C35 C34 P1 121.0(4) .
C36 C35 C34 120.4(5) .
C36 C35 H35A 119.8 .
C34 C35 H35A 119.8 .
C35 C36 C37 119.7(5) .
C35 C36 H36A 120.2 .
C37 C36 H36A 120.2 .
C38 C37 C36 120.0(6) .
C38 C37 H37A 120.0 .
C36 C37 H37A 120.0 .
C37 C38 C39 120.6(6) .
C37 C38 H38A 119.7 .
C39 C38 H38A 119.7 .
C38 C39 C34 120.4(5) .
C38 C39 H39A 119.8 .
C34 C39 H39A 119.8 .
C45 C40 C41 118.9(5) .
C45 C40 P1 120.9(4) .
C41 C40 P1 120.2(4) .
C42 C41 C40 120.7(6) .
C42 C41 H41A 119.6 .
C40 C41 H41A 119.6 .
C41 C42 C43 119.4(6) .
C41 C42 H42A 120.3 .
C43 C42 H42A 120.3 .
C44 C43 C42 120.2(5) .
C44 C43 H43A 119.9 .
C42 C43 H43A 119.9 .
C43 C44 C45 119.9(6) .
C43 C44 H44A 120.0 .
C45 C44 H44A 120.0 .
C40 C45 C44 120.8(6) .
C40 C45 H45A 119.6 .
C44 C45 H45A 119.6 .
C47 C46 C51 118.5(5) .
C47 C46 P2 119.9(4) .
C51 C46 P2 121.5(5) .
C46 C47 C48 120.7(6) .
C46 C47 H47A 119.6 .
C48 C47 H47A 119.6 .
C49 C48 C47 120.0(6) .
C49 C48 H48A 120.0 .
C47 C48 H48A 120.0 .
C50 C49 C48 119.1(6) .
C50 C49 H49A 120.4 .
C48 C49 H49A 120.4 .
C51 C50 C49 121.8(7) .
C51 C50 H50A 119.1 .
C49 C50 H50A 119.1 .
C50 C51 C46 119.9(6) .
C50 C51 H51A 120.1 .
C46 C51 H51A 120.1 .
C57 C52 C53 119.1(5) .
C57 C52 P2 121.5(4) .
C53 C52 P2 119.4(4) .
C54 C53 C52 119.9(5) .
C54 C53 H53A 120.0 .
C52 C53 H53A 120.0 .
C53 C54 C55 121.0(5) .
C53 C54 H54A 119.5 .
C55 C54 H54A 119.5 .
C56 C55 C54 118.6(5) .
C56 C55 H55A 120.7 .
C54 C55 H55A 120.7 .
C55 C56 C57 120.6(5) .
C55 C56 H56A 119.7 .
C57 C56 H56A 119.7 .
C52 C57 C56 120.7(5) .
C52 C57 H57A 119.7 .
C56 C57 H57A 119.7 .
C59 C58 C62 105.8(5) .
C59 C58 Fe2 70.1(3) .
C62 C58 Fe2 70.3(3) .
C59 C58 H58A 127.1 .
C62 C58 H58A 127.0 .
Fe2 C58 H58A 127.0 .
C60 C59 C58 109.2(5) .
C60 C59 Fe2 71.2(3) .
C58 C59 Fe2 69.7(3) .
C60 C59 H59A 125.3 .
C58 C59 H59A 125.5 .
Fe2 C59 H59A 125.5 .
C59 C60 C61 109.1(5) .
C59 C60 Fe2 70.2(3) .
C61 C60 Fe2 70.2(3) .
C59 C60 H60A 125.8 .
C61 C60 H60A 125.0 .
Fe2 C60 H60A 125.3 .
C62 C61 C60 106.7(5) .
C62 C61 Fe2 69.9(3) .
C60 C61 Fe2 69.9(3) .
C62 C61 H61A 126.3 .
C60 C61 H61A 127.0 .
Fe2 C61 H61A 126.6 .
C61 C62 C58 109.1(5) .
C61 C62 Fe2 70.7(3) .
C58 C62 Fe2 69.3(3) .
C61 C62 H62A 125.5 .
C58 C62 H62A 125.4 .
Fe2 C62 H62A 125.4 .
C64 C63 P3 108.6(4) .
C64 C63 H63A 110.0 .
P3 C63 H63A 110.0 .
C64 C63 H63B 110.0 .
P3 C63 H63B 110.0 .
H63A C63 H63B 108.4 .
C63 C64 P4 109.0(3) .
C63 C64 H64A 109.9 .
P4 C64 H64A 109.9 .
C63 C64 H64B 109.9 .
P4 C64 H64B 109.9 .
H64A C64 H64B 108.3 .
C70 C65 C66 118.3(5) .
C70 C65 P3 119.3(4) .
C66 C65 P3 122.4(4) .
C67 C66 C65 120.4(6) .
C67 C66 H66A 119.8 .
C65 C66 H66A 119.8 .
C66 C67 C68 120.6(6) .
C66 C67 H67A 119.7 .
C68 C67 H67A 119.7 .
C69 C68 C67 120.2(6) .
C69 C68 H68A 119.9 .
C67 C68 H68A 119.9 .
C68 C69 C70 119.6(7) .
C68 C69 H69A 120.2 .
C70 C69 H69A 120.2 .
C65 C70 C69 120.9(6) .
C65 C70 H70A 119.5 .
C69 C70 H70A 119.5 .
C76 C71 C72 119.5(5) .
C76 C71 P3 121.1(4) .
C72 C71 P3 119.3(4) .
C73 C72 C71 119.8(6) .
C73 C72 H72A 120.1 .
C71 C72 H72A 120.1 .
C74 C73 C72 120.7(5) .
C74 C73 H73A 119.7 .
C72 C73 H73A 119.7 .
C73 C74 C75 119.4(5) .
C73 C74 H74A 120.3 .
C75 C74 H74A 120.3 .
C76 C75 C74 120.5(5) .
C76 C75 H75A 119.8 .
C74 C75 H75A 119.8 .
C71 C76 C75 120.1(5) .
C71 C76 H76A 119.9 .
C75 C76 H76A 119.9 .
C82 C77 C78 117.8(5) .
C82 C77 P4 122.8(4) .
C78 C77 P4 119.1(4) .
C79 C78 C77 121.0(6) .
C79 C78 H78A 119.5 .
C77 C78 H78A 119.5 .
C80 C79 C78 119.8(6) .
C80 C79 H79A 120.1 .
C78 C79 H79A 120.1 .
C81 C80 C79 119.3(5) .
C81 C80 H80A 120.3 .
C79 C80 H80A 120.3 .
C80 C81 C82 120.6(6) .
C80 C81 H81A 119.7 .
C82 C81 H81A 119.7 .
C81 C82 C77 121.3(6) .
C81 C82 H82A 119.3 .
C77 C82 H82A 119.3 .
C84 C83 C88 119.1(5) .
C84 C83 P4 120.8(4) .
C88 C83 P4 120.0(4) .
C85 C84 C83 120.3(5) .
C85 C84 H84A 119.8 .
C83 C84 H84A 119.8 .
C86 C85 C84 120.4(6) .
C86 C85 H85A 119.8 .
C84 C85 H85A 119.8 .
C85 C86 C87 119.9(6) .
C85 C86 H86A 120.1 .
C87 C86 H86A 120.0 .
C88 C87 C86 120.5(6) .
C88 C87 H87A 119.8 .
C86 C87 H87A 119.8 .
C87 C88 C83 119.8(6) .
C87 C88 H88A 120.1 .
C83 C88 H88A 120.1 .
C90 C89 H89A 109.5 .
C90 C89 H89B 109.5 .
H89A C89 H89B 109.5 .
C90 C89 H89C 109.5 .
H89A C89 H89C 109.5 .
H89B C89 H89C 109.5 .
N7 C90 C89 167(2) .
C92 C91 H91A 109.5 .
C92 C91 H91B 109.5 .
H91A C91 H91B 109.5 .
C92 C91 H91C 109.5 .
H91A C91 H91C 109.5 .
H91B C91 H91C 109.5 .
N8 C92 C91 163(2) .
H2A O2 H2B 106.5 .
O1 C95 C96 120.1(14) .
O1 C95 H2A 39.3 .
C96 C95 H2A 157.7 .
O1 C95 H95A 107.5 .
C96 C95 H95A 108.9 .
H2A C95 H95A 89.5 .
O1 C95 H95B 103.7 .
C96 C95 H95B 108.5 .
H2A C95 H95B 76.4 .
H95A C95 H95B 107.6 .
C96 C96 C95 122.1(16) 3_866
C96 C96 H96A 97.2 3_866
C95 C96 H96A 109.2 .
C96 C96 H96B 14.3 3_866
C95 C96 H96B 109.8 .
H96A C96 H96B 109.5 .
C96 C96 H96C 108.5 3_866
C95 C96 H96C 109.4 .
H96A C96 H96C 109.5 .
H96B C96 H96C 109.5 .
C95 O1 C94 117.9(16) .
C95 O1 H2A 76.9 .
C94 O1 H2A 47.4 .
O1 C94 C93 105.9(14) .
O1 C94 H2A 44.3 .
C93 C94 H2A 63.9 .
O1 C94 H2B 160.3 .
C93 C94 H2B 75.1 .
H2A C94 H2B 138.6 .
O1 C94 H94A 110.5 .
C93 C94 H94A 110.6 .
H2A C94 H94A 137.9 .
H2B C94 H94A 52.7 .
O1 C94 H94B 110.5 .
C93 C94 H94B 110.5 .
H2A C94 H94B 112.0 .
H2B C94 H94B 86.8 .
H94A C94 H94B 108.7 .
C94 C93 H2A 38.2 .
C94 C93 H93A 109.5 .
H2A C93 H93A 145.6 .
C94 C93 H93B 109.5 .
H2A C93 H93B 81.4 .
H93A C93 H93B 109.5 .
C94 C93 H93C 109.4 .
H2A C93 H93C 96.3 .
H93A C93 H93C 109.5 .
H93B C93 H93C 109.5 .
C1 N1 Fe1 174.9(4) .
C2 N2 Fe2 178.0(4) .
C3 N3 C7 117.3(5) .
C3 N3 Fe3 129.6(4) .
C7 N3 Fe3 113.1(3) .
C14 N4 C11 116.8(4) .
C14 N4 Fe3 129.6(3) .
C11 N4 Fe3 113.6(3) .
C15 N5 C19 117.3(4) .
C15 N5 Fe3 129.2(4) .
C19 N5 Fe3 113.4(3) .
C26 N6 C23 117.9(5) .
C26 N6 Fe3 129.7(4) .
C23 N6 Fe3 112.1(3) .
C34 P1 C40 103.4(2) .
C34 P1 C32 105.8(3) .
C40 P1 C32 105.8(2) .
C34 P1 Fe1 115.43(17) .
C40 P1 Fe1 116.12(18) .
C32 P1 Fe1 109.33(18) .
C52 P2 C33 106.3(2) .
C52 P2 C46 104.9(2) .
C33 P2 C46 104.5(3) .
C52 P2 Fe1 116.19(16) .
C33 P2 Fe1 103.41(17) .
C46 P2 Fe1 120.12(18) .
C65 P3 C71 101.0(2) .
C65 P3 C63 104.9(2) .
C71 P3 C63 103.9(2) .
C65 P3 Fe2 119.54(18) .
C71 P3 Fe2 120.42(18) .
C63 P3 Fe2 105.22(17) .
C83 P4 C77 102.2(2) .
C83 P4 C64 104.4(2) .
C77 P4 C64 103.1(2) .
C83 P4 Fe2 119.52(17) .
C77 P4 Fe2 115.14(18) .
C64 P4 Fe2 110.67(17) .
F1A P5 F2 156.6(7) .
F1A P5 F3 71.2(8) .
F2 P5 F3 94.8(5) .
F1A P5 F2A 95.6(8) .
F2 P5 F2A 64.1(7) .
F3 P5 F2A 86.4(8) .
F1A P5 F6A 93.4(9) .
F2 P5 F6A 98.1(9) .
F3 P5 F6A 163.8(10) .
F2A P5 F6A 90.4(8) .
F1A P5 F6 103.4(11) .
F2 P5 F6 90.0(8) .
F3 P5 F6 174.6(10) .
F2A P5 F6 93.3(10) .
F6A P5 F6 10.8(16) .
F1A P5 F5 102.7(10) .
F2 P5 F5 96.1(8) .
F3 P5 F5 91.3(8) .
F2A P5 F5 159.8(10) .
F6A P5 F5 97.0(11) .
F6 P5 F5 90.8(11) .
F1A P5 F3A 90.7(7) .
F2 P5 F3A 78.4(7) .
F3 P5 F3A 20.4(8) .
F2A P5 F3A 90.1(7) .
F6A P5 F3A 175.8(10) .
F6 P5 F3A 165.0(11) .
F5 P5 F3A 81.2(11) .
F1A P5 F4A 172.7(8) .
F2 P5 F4A 26.7(7) .
F3 P5 F4A 104.4(7) .
F2A P5 F4A 89.8(7) .
F6A P5 F4A 91.5(9) .
F6 P5 F4A 81.1(10) .
F5 P5 F4A 71.3(9) .
F3A P5 F4A 84.4(7) .
F1A P5 F5A 90.8(8) .
F2 P5 F5A 109.1(8) .
F3 P5 F5A 93.4(9) .
F2A P5 F5A 173.1(9) .
F6A P5 F5A 91.6(10) .
F6 P5 F5A 87.5(10) .
F5 P5 F5A 13.4(13) .
F3A P5 F5A 87.4(7) .
F4A P5 F5A 83.6(9) .
F1A P5 F1 74.2(7) .
F2 P5 F1 86.8(5) .
F3 P5 F1 87.5(6) .
F2A P5 F1 22.9(7) .
F6A P5 F1 83.5(10) .
F6 P5 F1 90.2(7) .
F5 P5 F1 176.9(8) .
F3A P5 F1 98.5(8) .
F4A P5 F1 111.8(7) .
F5A P5 F1 163.9(8) .
F1A P5 F4 18.3(7) .
F2 P5 F4 170.9(6) .
F3 P5 F4 86.6(5) .
F2A P5 F4 107.0(8) .
F6A P5 F4 79.1(9) .
F6 P5 F4 88.2(9) .
F5 P5 F4 92.8(8) .
F3A P5 F4 104.7(7) .
F4A P5 F4 160.6(7) .
F5A P5 F4 79.8(8) .
F1 P5 F4 84.2(5) .
F8 P6 F7 91.00(19) .
F8 P6 F10 90.3(2) .
F7 P6 F10 89.97(19) .
F8 P6 F11 90.75(19) .
F7 P6 F11 90.11(19) .
F10 P6 F11 179.0(2) .
F8 P6 F12 90.10(19) .
F7 P6 F12 178.9(2) .
F10 P6 F12 89.81(19) .
F11 P6 F12 90.09(19) .
F8 P6 F9 179.8(2) .
F7 P6 F9 89.15(19) .
F10 P6 F9 89.64(19) .
F11 P6 F9 89.34(18) .
F12 P6 F9 89.75(19) .
F13 P7 F16 94.4(8) .
F13 P7 F17A 157.2(8) .
F16 P7 F17A 71.5(8) .
F13 P7 F14 95.8(8) .
F16 P7 F14 92.1(7) .
F17A P7 F14 102.4(8) .
F13 P7 F14A 64.5(8) .
F16 P7 F14A 79.7(8) .
F17A P7 F14A 94.7(6) .
F14 P7 F14A 157.7(7) .
F13 P7 F18 82.8(7) .
F16 P7 F18 177.2(8) .
F17A P7 F18 111.0(6) .
F14 P7 F18 88.6(7) .
F14A P7 F18 98.7(6) .
F13 P7 F16A 101.9(9) .
F16 P7 F16A 160.5(8) .
F17A P7 F16A 89.6(6) .
F14 P7 F16A 96.7(9) .
F14A P7 F16A 97.7(7) .
F18 P7 F16A 21.7(6) .
F13 P7 F18A 108.3(10) .
F16 P7 F18A 94.8(10) .
F17A P7 F18A 91.1(6) .
F14 P7 F18A 13.0(10) .
F14A P7 F18A 170.2(7) .
F18 P7 F18A 86.5(8) .
F16A P7 F18A 90.2(8) .
F13 P7 F17 172.6(9) .
F16 P7 F17 89.7(7) .
F17A P7 F17 21.8(6) .
F14 P7 F17 90.2(6) .
F14A P7 F17 110.4(6) .
F18 P7 F17 93.0(7) .
F16A P7 F17 72.9(8) .
F18A P7 F17 77.4(7) .
F13 P7 F13A 83.2(10) .
F16 P7 F13A 16.3(8) .
F17A P7 F13A 86.0(6) .
F14 P7 F13A 81.5(10) .
F14A P7 F13A 85.5(6) .
F18 P7 F13A 161.9(6) .
F16A P7 F13A 174.7(7) .
F18A P7 F13A 87.1(7) .
F17 P7 F13A 102.1(8) .
F13 P7 F15 91.9(7) .
F16 P7 F15 92.5(6) .
F17A P7 F15 71.4(6) .
F14 P7 F15 170.6(7) .
F14A P7 F15 31.7(4) .
F18 P7 F15 87.2(6) .
F16A P7 F15 76.5(7) .
F18A P7 F15 157.9(7) .
F17 P7 F15 81.7(6) .
F13A P7 F15 104.7(6) .
F13 P7 F15A 19.0(8) .
F16 P7 F15A 95.4(7) .
F17A P7 F15A 166.9(6) .
F14 P7 F15A 76.8(7) .
F14A P7 F15A 83.2(5) .
F18 P7 F15A 82.1(5) .
F16A P7 F15A 103.5(6) .
F18A P7 F15A 89.3(6) .
F17 P7 F15A 166.2(5) .
F13A P7 F15A 81.0(5) .
F15 P7 F15A 110.8(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.888(4) .
Fe1 C30 2.073(5) .
Fe1 C29 2.112(5) .
Fe1 C31 2.117(5) .
Fe1 C28 2.146(5) .
Fe1 C27 2.147(5) .
Fe1 P1 2.2615(15) .
Fe1 P2 2.2654(16) .
Fe2 N2 1.910(4) .
Fe2 C58 2.075(6) .
Fe2 C59 2.080(6) .
Fe2 C62 2.088(5) .
Fe2 C60 2.093(5) .
Fe2 C61 2.098(5) .
Fe2 P4 2.1959(16) .
Fe2 P3 2.2082(16) .
Fe3 C1 1.865(5) .
Fe3 C2 1.908(5) .
Fe3 N5 1.973(4) .
Fe3 N4 1.974(4) .
Fe3 N6 1.997(4) .
Fe3 N3 2.008(4) .
C1 N1 1.183(6) .
C2 N2 1.182(7) .
C3 N3 1.348(7) .
C3 C4 1.390(8) .
C3 H3A 0.9300 .
C4 C5 1.372(9) .
C4 H4A 0.9300 .
C5 C6 1.416(8) .
C5 H5A 0.9300 .
C6 C7 1.404(7) .
C6 C8 1.451(8) .
C7 N3 1.360(7) .
C7 C11 1.426(7) .
C8 C9 1.330(9) .
C8 H8A 0.9300 .
C9 C10 1.454(8) .
C9 H9A 0.9300 .
C10 C12 1.397(8) .
C10 C11 1.402(7) .
C11 N4 1.377(6) .
C12 C13 1.378(8) .
C12 H12A 0.9300 .
C13 C14 1.413(7) .
C13 H13A 0.9300 .
C14 N4 1.334(6) .
C14 H14A 0.9300 .
C15 N5 1.340(7) .
C15 C16 1.409(7) .
C15 H15A 0.9300 .
C16 C17 1.353(8) .
C16 H16A 0.9300 .
C17 C18 1.411(8) .
C17 H17A 0.9300 .
C18 C19 1.412(7) .
C18 C20 1.435(8) .
C19 N5 1.364(7) .
C19 C23 1.425(7) .
C20 C21 1.351(9) .
C20 H20A 0.9300 .
C21 C22 1.452(8) .
C21 H21A 0.9300 .
C22 C23 1.404(7) .
C22 C24 1.410(8) .
C23 N6 1.370(6) .
C24 C25 1.375(8) .
C24 H24A 0.9300 .
C25 C26 1.399(8) .
C25 H25A 0.9300 .
C26 N6 1.330(7) .
C26 H26A 0.9300 .
C27 C28 1.417(7) .
C27 C31 1.431(7) .
C27 H27A 0.9800 .
C28 C29 1.408(8) .
C28 H28A 0.9796 .
C29 C30 1.430(8) .
C29 H29A 0.9807 .
C30 C31 1.429(7) .
C30 H30A 0.9804 .
C31 H31A 0.9793 .
C32 C33 1.540(7) .
C32 P1 1.851(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 P2 1.831(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C39 1.399(7) .
C34 C35 1.400(7) .
C34 P1 1.819(5) .
C35 C36 1.391(8) .
C35 H35A 0.9300 .
C36 C37 1.400(9) .
C36 H36A 0.9300 .
C37 C38 1.375(9) .
C37 H37A 0.9300 .
C38 C39 1.386(8) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 C45 1.391(8) .
C40 C41 1.400(8) .
C40 P1 1.834(5) .
C41 C42 1.399(8) .
C41 H41A 0.9300 .
C42 C43 1.401(9) .
C42 H42A 0.9300 .
C43 C44 1.383(9) .
C43 H43A 0.9300 .
C44 C45 1.399(8) .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 C47 1.396(8) .
C46 C51 1.408(8) .
C46 P2 1.832(5) .
C47 C48 1.398(8) .
C47 H47A 0.9300 .
C48 C49 1.389(10) .
C48 H48A 0.9300 .
C49 C50 1.382(11) .
C49 H49A 0.9300 .
C50 C51 1.376(9) .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
C52 C57 1.375(7) .
C52 C53 1.402(7) .
C52 P2 1.823(5) .
C53 C54 1.377(8) .
C53 H53A 0.9300 .
C54 C55 1.397(9) .
C54 H54A 0.9300 .
C55 C56 1.379(7) .
C55 H55A 0.9300 .
C56 C57 1.394(7) .
C56 H56A 0.9300 .
C57 H57A 0.9300 .
C58 C59 1.431(8) .
C58 C62 1.437(9) .
C58 H58A 0.9805 .
C59 C60 1.379(8) .
C59 H59A 0.9802 .
C60 C61 1.429(8) .
C60 H60A 0.9811 .
C61 C62 1.410(9) .
C61 H61A 0.9801 .
C62 H62A 0.9798 .
C63 C64 1.538(7) .
C63 P3 1.840(5) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 P4 1.867(5) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C70 1.387(9) .
C65 C66 1.400(8) .
C65 P3 1.830(5) .
C66 C67 1.377(8) .
C66 H66A 0.9300 .
C67 C68 1.379(11) .
C67 H67A 0.9300 .
C68 C69 1.372(11) .
C68 H68A 0.9300 .
C69 C70 1.397(9) .
C69 H69A 0.9300 .
C70 H70A 0.9300 .
C71 C76 1.384(7) .
C71 C72 1.398(7) .
C71 P3 1.834(5) .
C72 C73 1.383(8) .
C72 H72A 0.9300 .
C73 C74 1.380(9) .
C73 H73A 0.9300 .
C74 C75 1.389(8) .
C74 H74A 0.9300 .
C75 C76 1.384(8) .
C75 H75A 0.9300 .
C76 H76A 0.9300 .
C77 C82 1.385(8) .
C77 C78 1.393(8) .
C77 P4 1.850(5) .
C78 C79 1.390(8) .
C78 H78A 0.9300 .
C79 C80 1.389(9) .
C79 H79A 0.9300 .
C80 C81 1.375(10) .
C80 H80A 0.9300 .
C81 C82 1.380(8) .
C81 H81A 0.9300 .
C82 H82A 0.9300 .
C83 C84 1.397(8) .
C83 C88 1.402(7) .
C83 P4 1.837(5) .
C84 C85 1.384(8) .
C84 H84A 0.9300 .
C85 C86 1.380(9) .
C85 H85A 0.9300 .
C86 C87 1.388(9) .
C86 H86A 0.9300 .
C87 C88 1.387(8) .
C87 H87A 0.9300 .
C88 H88A 0.9300 .
C89 C90 1.429(9) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 N7 1.166(9) .
C91 C92 1.416(9) .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C92 N8 1.131(9) .
O2 H2A 0.8499 .
O2 H2B 0.8500 .
C95 O1 1.425(15) .
C95 C96 1.523(16) .
C95 H95A 0.9600 .
C95 H95B 0.9601 .
C96 C96 1.51(3) 3_866
C96 H96A 0.9606 .
C96 H96B 0.9598 .
C96 H96C 0.9598 .
O1 C94 1.439(17) .
O1 H2A 1.0061 .
C94 C93 1.673(19) .
C94 H2A 1.0589 .
C94 H2B 0.3736 .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
P5 F1A 1.551(8) .
P5 F2 1.552(6) .
P5 F3 1.565(7) .
P5 F2A 1.567(8) .
P5 F6A 1.571(7) .
P5 F6 1.579(8) .
P5 F5 1.581(8) .
P5 F3A 1.597(8) .
P5 F4A 1.604(9) .
P5 F5A 1.609(8) .
P5 F1 1.634(7) .
P5 F4 1.638(7) .
P6 F8 1.593(4) .
P6 F7 1.598(3) .
P6 F10 1.599(3) .
P6 F11 1.601(3) .
P6 F12 1.613(3) .
P6 F9 1.621(4) .
P7 F13 1.549(8) .
P7 F16 1.561(8) .
P7 F17A 1.565(7) .
P7 F14 1.568(7) .
P7 F14A 1.573(6) .
P7 F18 1.593(7) .
P7 F16A 1.593(8) .
P7 F18A 1.602(7) .
P7 F17 1.611(8) .
P7 F13A 1.631(8) .
P7 F15 1.658(7) .
P7 F15A 1.666(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C2 Fe3 C1 N1 -141(5) .
N5 Fe3 C1 N1 -46(5) .
N4 Fe3 C1 N1 130(5) .
N6 Fe3 C1 N1 36(5) .
N3 Fe3 C1 N1 89(6) .
C1 Fe3 C2 N2 -169(4) .
N5 Fe3 C2 N2 101(4) .
N4 Fe3 C2 N2 -73(4) .
N6 Fe3 C2 N2 37(4) .
N3 Fe3 C2 N2 9(4) .
N3 C3 C4 C5 1.0(9) .
C3 C4 C5 C6 -0.2(9) .
C4 C5 C6 C7 -1.1(8) .
C4 C5 C6 C8 178.5(6) .
C5 C6 C7 N3 1.7(8) .
C8 C6 C7 N3 -177.9(5) .
C5 C6 C7 C11 -176.9(5) .
C8 C6 C7 C11 3.4(8) .
C7 C6 C8 C9 -1.8(8) .
C5 C6 C8 C9 178.6(6) .
C6 C8 C9 C10 -1.3(9) .
C8 C9 C10 C12 -178.4(6) .
C8 C9 C10 C11 2.6(8) .
C12 C10 C11 N4 -0.9(8) .
C9 C10 C11 N4 178.1(5) .
C12 C10 C11 C7 -179.9(5) .
C9 C10 C11 C7 -0.9(8) .
N3 C7 C11 N4 0.0(7) .
C6 C7 C11 N4 178.8(5) .
N3 C7 C11 C10 179.2(5) .
C6 C7 C11 C10 -2.1(8) .
C11 C10 C12 C13 -1.4(8) .
C9 C10 C12 C13 179.7(5) .
C10 C12 C13 C14 2.4(8) .
C12 C13 C14 N4 -1.3(8) .
N5 C15 C16 C17 -1.6(9) .
C15 C16 C17 C18 0.4(9) .
C16 C17 C18 C19 0.6(8) .
C16 C17 C18 C20 179.6(6) .
C17 C18 C19 N5 -0.6(7) .
C20 C18 C19 N5 -179.7(5) .
C17 C18 C19 C23 178.6(5) .
C20 C18 C19 C23 -0.4(7) .
C17 C18 C20 C21 -177.6(6) .
C19 C18 C20 C21 1.3(8) .
C18 C20 C21 C22 0.0(9) .
C20 C21 C22 C23 -2.1(9) .
C20 C21 C22 C24 176.9(6) .
C24 C22 C23 N6 2.0(8) .
C21 C22 C23 N6 -178.9(5) .
C24 C22 C23 C19 -176.1(5) .
C21 C22 C23 C19 3.0(8) .
N5 C19 C23 N6 -0.7(6) .
C18 C19 C23 N6 -180.0(4) .
N5 C19 C23 C22 177.5(5) .
C18 C19 C23 C22 -1.8(7) .
C23 C22 C24 C25 -0.5(8) .
C21 C22 C24 C25 -179.5(6) .
C22 C24 C25 C26 -1.3(9) .
C24 C25 C26 N6 1.7(9) .
N1 Fe1 C27 C28 92.4(3) .
C30 Fe1 C27 C28 -80.8(3) .
C29 Fe1 C27 C28 -36.8(3) .
C31 Fe1 C27 C28 -118.8(4) .
P1 Fe1 C27 C28 -17.6(5) .
P2 Fe1 C27 C28 -174.4(3) .
N1 Fe1 C27 C31 -148.8(3) .
C30 Fe1 C27 C31 38.0(3) .
C29 Fe1 C27 C31 82.0(3) .
C28 Fe1 C27 C31 118.8(4) .
P1 Fe1 C27 C31 101.2(4) .
P2 Fe1 C27 C31 -55.6(3) .
C31 C27 C28 C29 -0.2(6) .
Fe1 C27 C28 C29 59.3(3) .
C31 C27 C28 Fe1 -59.5(3) .
N1 Fe1 C28 C29 148.1(3) .
C30 Fe1 C28 C29 -38.0(3) .
C31 Fe1 C28 C29 -81.9(3) .
C27 Fe1 C28 C29 -119.4(5) .
P1 Fe1 C28 C29 51.9(3) .
P2 Fe1 C28 C29 -105.7(5) .
N1 Fe1 C28 C27 -92.5(3) .
C30 Fe1 C28 C27 81.4(3) .
C29 Fe1 C28 C27 119.4(5) .
C31 Fe1 C28 C27 37.5(3) .
P1 Fe1 C28 C27 171.4(2) .
P2 Fe1 C28 C27 13.7(6) .
C27 C28 C29 C30 -1.0(6) .
Fe1 C28 C29 C30 59.2(3) .
C27 C28 C29 Fe1 -60.2(3) .
N1 Fe1 C29 C28 -42.0(4) .
C30 Fe1 C29 C28 118.8(5) .
C31 Fe1 C29 C28 79.9(3) .
C27 Fe1 C29 C28 36.7(3) .
P1 Fe1 C29 C28 -134.8(3) .
P2 Fe1 C29 C28 146.4(3) .
N1 Fe1 C29 C30 -160.8(3) .
C31 Fe1 C29 C30 -38.8(3) .
C28 Fe1 C29 C30 -118.8(5) .
C27 Fe1 C29 C30 -82.0(3) .
P1 Fe1 C29 C30 106.4(3) .
P2 Fe1 C29 C30 27.7(4) .
C28 C29 C30 C31 1.7(6) .
Fe1 C29 C30 C31 63.1(3) .
C28 C29 C30 Fe1 -61.4(3) .
N1 Fe1 C30 C31 -59.9(7) .
C29 Fe1 C30 C31 -116.5(4) .
C28 Fe1 C30 C31 -79.7(3) .
C27 Fe1 C30 C31 -37.4(3) .
P1 Fe1 C30 C31 166.5(3) .
P2 Fe1 C30 C31 80.6(3) .
N1 Fe1 C30 C29 56.6(7) .
C31 Fe1 C30 C29 116.5(4) .
C28 Fe1 C30 C29 36.8(3) .
C27 Fe1 C30 C29 79.1(3) .
P1 Fe1 C30 C29 -76.9(3) .
P2 Fe1 C30 C29 -162.9(3) .
C29 C30 C31 C27 -1.8(6) .
Fe1 C30 C31 C27 61.1(4) .
C29 C30 C31 Fe1 -62.9(4) .
C28 C27 C31 C30 1.2(6) .
Fe1 C27 C31 C30 -59.2(4) .
C28 C27 C31 Fe1 60.4(3) .
N1 Fe1 C31 C30 159.8(3) .
C29 Fe1 C31 C30 38.9(3) .
C28 Fe1 C31 C30 81.5(3) .
C27 Fe1 C31 C30 118.4(4) .
P1 Fe1 C31 C30 -20.2(4) .
P2 Fe1 C31 C30 -106.7(3) .
N1 Fe1 C31 C27 41.5(4) .
C30 Fe1 C31 C27 -118.4(4) .
C29 Fe1 C31 C27 -79.4(3) .
C28 Fe1 C31 C27 -36.9(3) .
P1 Fe1 C31 C27 -138.6(2) .
P2 Fe1 C31 C27 134.9(3) .
P1 C32 C33 P2 39.5(4) .
C39 C34 C35 C36 -0.1(8) .
P1 C34 C35 C36 -174.4(4) .
C34 C35 C36 C37 0.8(8) .
C35 C36 C37 C38 -0.8(9) .
C36 C37 C38 C39 0.2(10) .
C37 C38 C39 C34 0.6(9) .
C35 C34 C39 C38 -0.6(8) .
P1 C34 C39 C38 173.8(5) .
C45 C40 C41 C42 -1.6(9) .
P1 C40 C41 C42 -177.9(5) .
C40 C41 C42 C43 3.3(10) .
C41 C42 C43 C44 -3.1(10) .
C42 C43 C44 C45 1.3(9) .
C41 C40 C45 C44 -0.2(9) .
P1 C40 C45 C44 176.1(5) .
C43 C44 C45 C40 0.4(9) .
C51 C46 C47 C48 0.4(8) .
P2 C46 C47 C48 177.5(4) .
C46 C47 C48 C49 -0.1(9) .
C47 C48 C49 C50 -0.8(11) .
C48 C49 C50 C51 1.4(12) .
C49 C50 C51 C46 -1.1(11) .
C47 C46 C51 C50 0.2(9) .
P2 C46 C51 C50 -176.9(5) .
C57 C52 C53 C54 -0.5(9) .
P2 C52 C53 C54 179.1(5) .
C52 C53 C54 C55 1.9(11) .
C53 C54 C55 C56 -1.3(10) .
C54 C55 C56 C57 -0.7(9) .
C53 C52 C57 C56 -1.4(9) .
P2 C52 C57 C56 179.0(4) .
C55 C56 C57 C52 2.0(9) .
N2 Fe2 C58 C59 -44.7(7) .
C62 Fe2 C58 C59 -115.9(5) .
C60 Fe2 C58 C59 -36.1(3) .
C61 Fe2 C58 C59 -79.6(4) .
P4 Fe2 C58 C59 169.8(3) .
P3 Fe2 C58 C59 80.6(3) .
N2 Fe2 C58 C62 71.3(7) .
C59 Fe2 C58 C62 115.9(5) .
C60 Fe2 C58 C62 79.8(4) .
C61 Fe2 C58 C62 36.4(3) .
P4 Fe2 C58 C62 -74.3(3) .
P3 Fe2 C58 C62 -163.4(3) .
C62 C58 C59 C60 -1.2(6) .
Fe2 C58 C59 C60 60.4(4) .
C62 C58 C59 Fe2 -61.6(4) .
N2 Fe2 C59 C60 42.4(4) .
C58 Fe2 C59 C60 -119.8(5) .
C62 Fe2 C59 C60 -80.4(4) .
C61 Fe2 C59 C60 -37.3(3) .
P4 Fe2 C59 C60 -137.0(3) .
P3 Fe2 C59 C60 133.0(3) .
N2 Fe2 C59 C58 162.2(3) .
C62 Fe2 C59 C58 39.4(4) .
C60 Fe2 C59 C58 119.8(5) .
C61 Fe2 C59 C58 82.5(4) .
P4 Fe2 C59 C58 -17.2(5) .
P3 Fe2 C59 C58 -107.2(3) .
C58 C59 C60 C61 0.2(6) .
Fe2 C59 C60 C61 59.6(4) .
C58 C59 C60 Fe2 -59.5(4) .
N2 Fe2 C60 C59 -145.5(3) .
C58 Fe2 C60 C59 37.6(3) .
C62 Fe2 C60 C59 81.9(4) .
C61 Fe2 C60 C59 120.0(5) .
P4 Fe2 C60 C59 114.3(4) .
P3 Fe2 C60 C59 -57.4(4) .
N2 Fe2 C60 C61 94.6(3) .
C58 Fe2 C60 C61 -82.3(4) .
C59 Fe2 C60 C61 -120.0(5) .
C62 Fe2 C60 C61 -38.1(4) .
P4 Fe2 C60 C61 -5.7(6) .
P3 Fe2 C60 C61 -177.3(3) .
C59 C60 C61 C62 1.0(6) .
Fe2 C60 C61 C62 60.6(4) .
C59 C60 C61 Fe2 -59.6(4) .
N2 Fe2 C61 C62 154.8(3) .
C58 Fe2 C61 C62 -37.3(4) .
C59 Fe2 C61 C62 -81.2(4) .
C60 Fe2 C61 C62 -117.4(5) .
P4 Fe2 C61 C62 59.9(4) .
P3 Fe2 C61 C62 -110.6(5) .
N2 Fe2 C61 C60 -87.8(4) .
C58 Fe2 C61 C60 80.1(4) .
C59 Fe2 C61 C60 36.1(3) .
C62 Fe2 C61 C60 117.4(5) .
P4 Fe2 C61 C60 177.3(3) .
P3 Fe2 C61 C60 6.7(7) .
C60 C61 C62 C58 -1.7(6) .
Fe2 C61 C62 C58 58.8(4) .
C60 C61 C62 Fe2 -60.5(4) .
C59 C58 C62 C61 1.8(6) .
Fe2 C58 C62 C61 -59.7(4) .
C59 C58 C62 Fe2 61.5(4) .
N2 Fe2 C62 C61 -33.3(4) .
C58 Fe2 C62 C61 120.2(5) .
C59 Fe2 C62 C61 80.9(4) .
C60 Fe2 C62 C61 38.6(3) .
P4 Fe2 C62 C61 -128.0(3) .
P3 Fe2 C62 C61 147.6(3) .
N2 Fe2 C62 C58 -153.5(3) .
C59 Fe2 C62 C58 -39.3(3) .
C60 Fe2 C62 C58 -81.7(4) .
C61 Fe2 C62 C58 -120.2(5) .
P4 Fe2 C62 C58 111.7(3) .
P3 Fe2 C62 C58 27.4(5) .
P3 C63 C64 P4 39.6(4) .
C70 C65 C66 C67 0.7(9) .
P3 C65 C66 C67 -177.1(5) .
C65 C66 C67 C68 1.1(10) .
C66 C67 C68 C69 -1.4(13) .
C67 C68 C69 C70 -0.1(14) .
C66 C65 C70 C69 -2.3(10) .
P3 C65 C70 C69 175.6(6) .
C68 C69 C70 C65 2.0(13) .
C76 C71 C72 C73 0.3(9) .
P3 C71 C72 C73 -179.7(5) .
C71 C72 C73 C74 -0.3(10) .
C72 C73 C74 C75 0.5(10) .
C73 C74 C75 C76 -0.7(9) .
C72 C71 C76 C75 -0.6(9) .
P3 C71 C76 C75 179.5(5) .
C74 C75 C76 C71 0.8(9) .
C82 C77 C78 C79 0.3(9) .
P4 C77 C78 C79 175.3(5) .
C77 C78 C79 C80 2.3(9) .
C78 C79 C80 C81 -2.6(10) .
C79 C80 C81 C82 0.5(10) .
C80 C81 C82 C77 2.1(10) .
C78 C77 C82 C81 -2.5(9) .
P4 C77 C82 C81 -177.3(5) .
C88 C83 C84 C85 -1.3(8) .
P4 C83 C84 C85 174.6(4) .
C83 C84 C85 C86 0.6(9) .
C84 C85 C86 C87 0.8(10) .
C85 C86 C87 C88 -1.5(10) .
C86 C87 C88 C83 0.8(9) .
C84 C83 C88 C87 0.6(8) .
P4 C83 C88 C87 -175.3(4) .
O1 C95 C96 C96 -65(3) 3_866
C96 C95 O1 C94 -167.0(19) .
C95 O1 C94 C93 -52(3) .
Fe3 C1 N1 Fe1 -20(9) .
C30 Fe1 N1 C1 -147(4) .
C29 Fe1 N1 C1 -104(4) .
C31 Fe1 N1 C1 168(4) .
C28 Fe1 N1 C1 -129(4) .
C27 Fe1 N1 C1 -167(4) .
P1 Fe1 N1 C1 -12(4) .
P2 Fe1 N1 C1 71(4) .
Fe3 C2 N2 Fe2 108(11) .
C58 Fe2 N2 C2 92(12) .
C59 Fe2 N2 C2 59(12) .
C62 Fe2 N2 C2 144(12) .
C60 Fe2 N2 C2 84(12) .
C61 Fe2 N2 C2 124(12) .
P4 Fe2 N2 C2 -121(12) .
P3 Fe2 N2 C2 -36(12) .
C4 C3 N3 C7 -0.4(8) .
C4 C3 N3 Fe3 178.8(4) .
C6 C7 N3 C3 -1.0(8) .
C11 C7 N3 C3 177.7(5) .
C6 C7 N3 Fe3 179.6(4) .
C11 C7 N3 Fe3 -1.6(6) .
C1 Fe3 N3 C3 -136(3) .
C2 Fe3 N3 C3 93.4(5) .
N5 Fe3 N3 C3 -0.6(5) .
N4 Fe3 N3 C3 -177.3(5) .
N6 Fe3 N3 C3 -82.9(5) .
C1 Fe3 N3 C7 43(3) .
C2 Fe3 N3 C7 -87.3(4) .
N5 Fe3 N3 C7 178.7(4) .
N4 Fe3 N3 C7 2.0(3) .
N6 Fe3 N3 C7 96.4(4) .
C13 C14 N4 C11 -0.9(7) .
C13 C14 N4 Fe3 178.4(4) .
C10 C11 N4 C14 2.0(7) .
C7 C11 N4 C14 -178.9(4) .
C10 C11 N4 Fe3 -177.4(4) .
C7 C11 N4 Fe3 1.7(6) .
C1 Fe3 N4 C14 0.9(5) .
C2 Fe3 N4 C14 -93.0(5) .
N5 Fe3 N4 C14 146.1(14) .
N6 Fe3 N4 C14 94.2(4) .
N3 Fe3 N4 C14 178.7(5) .
C1 Fe3 N4 C11 -179.8(4) .
C2 Fe3 N4 C11 86.3(4) .
N5 Fe3 N4 C11 -34.5(17) .
N6 Fe3 N4 C11 -86.5(3) .
N3 Fe3 N4 C11 -2.0(3) .
C16 C15 N5 C19 1.6(8) .
C16 C15 N5 Fe3 -177.3(4) .
C18 C19 N5 C15 -0.5(7) .
C23 C19 N5 C15 -179.8(4) .
C18 C19 N5 Fe3 178.5(4) .
C23 C19 N5 Fe3 -0.7(5) .
C1 Fe3 N5 C15 -86.7(5) .
C2 Fe3 N5 C15 7.2(5) .
N4 Fe3 N5 C15 127.8(15) .
N6 Fe3 N5 C15 -179.8(5) .
N3 Fe3 N5 C15 95.6(5) .
C1 Fe3 N5 C19 94.3(4) .
C2 Fe3 N5 C19 -171.7(4) .
N4 Fe3 N5 C19 -51.1(17) .
N6 Fe3 N5 C19 1.3(3) .
N3 Fe3 N5 C19 -83.3(3) .
C25 C26 N6 C23 -0.2(7) .
C25 C26 N6 Fe3 173.5(4) .
C22 C23 N6 C26 -1.6(7) .
C19 C23 N6 C26 176.6(4) .
C22 C23 N6 Fe3 -176.4(4) .
C19 C23 N6 Fe3 1.7(5) .
C1 Fe3 N6 C26 95.2(5) .
C2 Fe3 N6 C26 -110.6(14) .
N5 Fe3 N6 C26 -175.7(5) .
N4 Fe3 N6 C26 -0.6(5) .
N3 Fe3 N6 C26 -82.2(4) .
C1 Fe3 N6 C23 -90.8(3) .
C2 Fe3 N6 C23 63.5(15) .
N5 Fe3 N6 C23 -1.6(3) .
N4 Fe3 N6 C23 173.5(3) .
N3 Fe3 N6 C23 91.9(3) .
C39 C34 P1 C40 -61.7(5) .
C35 C34 P1 C40 112.6(4) .
C39 C34 P1 C32 49.4(5) .
C35 C34 P1 C32 -136.3(4) .
C39 C34 P1 Fe1 170.4(4) .
C35 C34 P1 Fe1 -15.3(5) .
C45 C40 P1 C34 162.6(5) .
C41 C40 P1 C34 -21.2(5) .
C45 C40 P1 C32 51.6(5) .
C41 C40 P1 C32 -132.2(5) .
C45 C40 P1 Fe1 -69.9(5) .
C41 C40 P1 Fe1 106.3(5) .
C33 C32 P1 C34 116.4(4) .
C33 C32 P1 C40 -134.3(4) .
C33 C32 P1 Fe1 -8.5(4) .
N1 Fe1 P1 C34 -49.1(2) .
C30 Fe1 P1 C34 117.9(2) .
C29 Fe1 P1 C34 79.2(2) .
C31 Fe1 P1 C34 130.9(3) .
C28 Fe1 P1 C34 49.8(3) .
C27 Fe1 P1 C34 61.8(4) .
P2 Fe1 P1 C34 -137.9(2) .
N1 Fe1 P1 C40 -170.4(2) .
C30 Fe1 P1 C40 -3.4(2) .
C29 Fe1 P1 C40 -42.1(2) .
C31 Fe1 P1 C40 9.6(3) .
C28 Fe1 P1 C40 -71.5(3) .
C27 Fe1 P1 C40 -59.5(4) .
P2 Fe1 P1 C40 100.8(2) .
N1 Fe1 P1 C32 70.0(2) .
C30 Fe1 P1 C32 -123.0(2) .
C29 Fe1 P1 C32 -161.7(2) .
C31 Fe1 P1 C32 -110.0(3) .
C28 Fe1 P1 C32 168.9(2) .
C27 Fe1 P1 C32 -179.1(4) .
P2 Fe1 P1 C32 -18.83(19) .
C57 C52 P2 C33 131.3(5) .
C53 C52 P2 C33 -48.3(5) .
C57 C52 P2 C46 -118.3(5) .
C53 C52 P2 C46 62.1(5) .
C57 C52 P2 Fe1 16.9(5) .
C53 C52 P2 Fe1 -162.7(4) .
C32 C33 P2 C52 -176.6(3) .
C32 C33 P2 C46 72.7(4) .
C32 C33 P2 Fe1 -53.7(4) .
C47 C46 P2 C52 85.9(5) .
C51 C46 P2 C52 -97.1(5) .
C47 C46 P2 C33 -162.4(4) .
C51 C46 P2 C33 14.6(5) .
C47 C46 P2 Fe1 -47.2(5) .
C51 C46 P2 Fe1 129.9(4) .
N1 Fe1 P2 C52 60.9(2) .
C30 Fe1 P2 C52 -107.7(3) .
C29 Fe1 P2 C52 -125.7(3) .
C31 Fe1 P2 C52 -68.3(2) .
C28 Fe1 P2 C52 -46.7(5) .
C27 Fe1 P2 C52 -36.7(3) .
P1 Fe1 P2 C52 153.5(2) .
N1 Fe1 P2 C33 -55.1(2) .
C30 Fe1 P2 C33 136.2(2) .
C29 Fe1 P2 C33 118.2(3) .
C31 Fe1 P2 C33 175.6(2) .
C28 Fe1 P2 C33 -162.7(4) .
C27 Fe1 P2 C33 -152.8(2) .
P1 Fe1 P2 C33 37.45(17) .
N1 Fe1 P2 C46 -171.0(3) .
C30 Fe1 P2 C46 20.4(3) .
C29 Fe1 P2 C46 2.4(4) .
C31 Fe1 P2 C46 59.8(3) .
C28 Fe1 P2 C46 81.5(5) .
C27 Fe1 P2 C46 91.4(3) .
P1 Fe1 P2 C46 -78.4(2) .
C70 C65 P3 C71 84.0(5) .
C66 C65 P3 C71 -98.2(5) .
C70 C65 P3 C63 -168.2(5) .
C66 C65 P3 C63 9.6(5) .
C70 C65 P3 Fe2 -50.6(5) .
C66 C65 P3 Fe2 127.2(4) .
C76 C71 P3 C65 -128.5(5) .
C72 C71 P3 C65 51.6(5) .
C76 C71 P3 C63 123.0(5) .
C72 C71 P3 C63 -57.0(5) .
C76 C71 P3 Fe2 5.6(6) .
C72 C71 P3 Fe2 -174.3(4) .
C64 C63 P3 C65 76.1(4) .
C64 C63 P3 C71 -178.3(3) .
C64 C63 P3 Fe2 -50.8(3) .
N2 Fe2 P3 C65 -176.9(2) .
C58 Fe2 P3 C65 20.5(3) .
C59 Fe2 P3 C65 60.4(3) .
C62 Fe2 P3 C65 2.4(4) .
C60 Fe2 P3 C65 92.3(3) .
C61 Fe2 P3 C65 87.3(6) .
P4 Fe2 P3 C65 -84.1(2) .
N2 Fe2 P3 C71 57.2(2) .
C58 Fe2 P3 C71 -105.4(3) .
C59 Fe2 P3 C71 -65.5(3) .
C62 Fe2 P3 C71 -123.5(4) .
C60 Fe2 P3 C71 -33.6(3) .
C61 Fe2 P3 C71 -38.6(6) .
P4 Fe2 P3 C71 150.0(2) .
N2 Fe2 P3 C63 -59.5(2) .
C58 Fe2 P3 C63 137.9(2) .
C59 Fe2 P3 C63 177.8(2) .
C62 Fe2 P3 C63 119.8(3) .
C60 Fe2 P3 C63 -150.3(3) .
C61 Fe2 P3 C63 -155.3(5) .
P4 Fe2 P3 C63 33.30(18) .
C84 C83 P4 C77 -66.2(5) .
C88 C83 P4 C77 109.6(4) .
C84 C83 P4 C64 41.0(5) .
C88 C83 P4 C64 -143.2(4) .
C84 C83 P4 Fe2 165.3(4) .
C88 C83 P4 Fe2 -18.8(5) .
C82 C77 P4 C83 -18.5(5) .
C78 C77 P4 C83 166.8(5) .
C82 C77 P4 C64 -126.7(5) .
C78 C77 P4 C64 58.6(5) .
C82 C77 P4 Fe2 112.7(5) .
C78 C77 P4 Fe2 -62.0(5) .
C63 C64 P4 C83 116.8(4) .
C63 C64 P4 C77 -136.7(4) .
C63 C64 P4 Fe2 -13.1(4) .
N2 Fe2 P4 C83 -48.1(2) .
C58 Fe2 P4 C83 119.9(3) .
C59 Fe2 P4 C83 131.4(3) .
C62 Fe2 P4 C83 81.3(3) .
C60 Fe2 P4 C83 52.0(5) .
C61 Fe2 P4 C83 48.0(3) .
P3 Fe2 P4 C83 -135.2(2) .
N2 Fe2 P4 C77 -170.5(2) .
C58 Fe2 P4 C77 -2.4(3) .
C59 Fe2 P4 C77 9.0(4) .
C62 Fe2 P4 C77 -41.0(3) .
C60 Fe2 P4 C77 -70.3(4) .
C61 Fe2 P4 C77 -74.3(3) .
P3 Fe2 P4 C77 102.5(2) .
N2 Fe2 P4 C64 73.1(2) .
C58 Fe2 P4 C64 -118.8(3) .
C59 Fe2 P4 C64 -107.4(3) .
C62 Fe2 P4 C64 -157.4(3) .
C60 Fe2 P4 C64 173.3(4) .
C61 Fe2 P4 C64 169.3(3) .
P3 Fe2 P4 C64 -13.97(19) .
