#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302131.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_4302131
loop_
_publ_author_name
'C. Matthew Whaley'
'Thomas B. Rauchfuss'
'Scott R. Wilson'
_publ_contact_author
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       srwilson@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
Coordination Chemistry of [HFe(CN)2(CO)3]- and Its Derivatives: Toward a
Model for the Iron Subsite of the [NiFe]-Hydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4462
_journal_page_last               4469
_journal_paper_doi               10.1021/ic900200s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '2(C41 H47 Fe K N2 O7 P2), C2 H3 N, C4 H10 O'
_chemical_formula_sum            'C88 H107 Fe2 K2 N5 O15 P4'
_chemical_formula_weight         1788.57
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2008-07-16   text and data added, srw 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.571(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4781(13)
_cell_length_b                   13.9037(10)
_cell_length_c                   38.042(3)
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      17.81
_cell_measurement_theta_min      2.17
_cell_volume                     9141.4(12)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.0-1 (Bruker, 2004)'
_computing_data_reduction
; 
SAINT V7.23A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2005)'
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ga60qas
_diffrn_reflns_av_R_equivalents  0.2385
_diffrn_reflns_av_sigmaI/netI    0.2492
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            85419
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.8115
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3760
_exptl_crystal_id                ga60qas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 -4 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1245
_refine_ls_number_reflns         16754
_refine_ls_number_restraints     2225
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.2439
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                5917
_reflns_number_total             16754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900200s_si_002_2.cif
_cod_data_source_block           ga60qas
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9141.3(12)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n  '
_cod_database_code               4302131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5749(5) 0.5386(5) 0.0417(2) 0.032(2) Uani 1 1 d . . .
H1 H 0.5726 0.5213 0.0174 0.038 Uiso 1 1 calc R . .
C2 C 0.5326(5) 0.6102(5) 0.0516(2) 0.034(2) Uani 1 1 d . . .
H2 H 0.4972 0.6444 0.0347 0.041 Uiso 1 1 calc R . .
C3 C 0.6091(4) 0.3521(5) 0.0657(2) 0.027(2) Uani 1 1 d . . .
C4 C 0.5778(5) 0.2938(5) 0.0898(2) 0.036(2) Uani 1 1 d . . .
H4 H 0.5740 0.3174 0.1129 0.043 Uiso 1 1 calc R . .
C5 C 0.5523(5) 0.2018(6) 0.0803(2) 0.045(2) Uani 1 1 d . . .
H5 H 0.5313 0.1628 0.0970 0.054 Uiso 1 1 calc R . .
C6 C 0.5569(5) 0.1664(6) 0.0469(3) 0.049(3) Uani 1 1 d . . .
H6 H 0.5388 0.1035 0.0405 0.059 Uiso 1 1 calc R . .
C7 C 0.5882(6) 0.2228(7) 0.0229(2) 0.057(3) Uani 1 1 d . . .
H7 H 0.5924 0.1983 0.0000 0.068 Uiso 1 1 calc R . .
C8 C 0.6135(5) 0.3149(6) 0.0320(2) 0.043(2) Uani 1 1 d . . .
H8 H 0.6342 0.3534 0.0151 0.051 Uiso 1 1 calc R . .
C9 C 0.7317(5) 0.4846(6) 0.0626(2) 0.031(2) Uani 1 1 d . . .
C10 C 0.7552(5) 0.5682(6) 0.0467(2) 0.040(2) Uani 1 1 d . . .
H10 H 0.7186 0.6174 0.0392 0.048 Uiso 1 1 calc R . .
C11 C 0.8316(6) 0.5793(7) 0.0418(2) 0.051(3) Uani 1 1 d . . .
H11 H 0.8470 0.6365 0.0311 0.061 Uiso 1 1 calc R . .
C12 C 0.8851(5) 0.5096(7) 0.0521(2) 0.046(3) Uani 1 1 d . . .
H12 H 0.9372 0.5180 0.0484 0.055 Uiso 1 1 calc R . .
C13 C 0.8637(6) 0.4279(7) 0.0678(2) 0.048(3) Uani 1 1 d . . .
H13 H 0.9011 0.3795 0.0751 0.057 Uiso 1 1 calc R . .
C14 C 0.7883(5) 0.4151(6) 0.0731(2) 0.040(2) Uani 1 1 d . . .
H14 H 0.7744 0.3579 0.0842 0.047 Uiso 1 1 calc R . .
C15 C 0.4450(4) 0.6522(5) 0.1072(2) 0.028(2) Uani 1 1 d . . .
C16 C 0.3927(5) 0.7132(6) 0.0870(2) 0.041(2) Uani 1 1 d . . .
H16 H 0.4096 0.7517 0.0690 0.049 Uiso 1 1 calc R . .
C17 C 0.3170(5) 0.7188(6) 0.0925(2) 0.044(2) Uani 1 1 d . . .
H17 H 0.2817 0.7600 0.0782 0.053 Uiso 1 1 calc R . .
C18 C 0.2924(5) 0.6643(6) 0.1190(2) 0.043(2) Uani 1 1 d . . .
H18 H 0.2400 0.6684 0.1228 0.051 Uiso 1 1 calc R . .
C19 C 0.3417(5) 0.6049(5) 0.1396(2) 0.034(2) Uani 1 1 d . . .
H19 H 0.3239 0.5682 0.1578 0.041 Uiso 1 1 calc R . .
C20 C 0.4180(5) 0.5978(5) 0.1341(2) 0.029(2) Uani 1 1 d . . .
H20 H 0.4524 0.5560 0.1486 0.035 Uiso 1 1 calc R . .
C21 C 0.5753(5) 0.7678(5) 0.0979(2) 0.035(2) Uani 1 1 d . . .
C22 C 0.6065(6) 0.8070(6) 0.0709(3) 0.065(3) Uani 1 1 d . . .
H22 H 0.6098 0.7697 0.0503 0.078 Uiso 1 1 calc R . .
C23 C 0.6339(7) 0.9010(8) 0.0726(4) 0.092(4) Uani 1 1 d . . .
H23 H 0.6566 0.9267 0.0535 0.111 Uiso 1 1 calc R . .
C24 C 0.6283(6) 0.9556(7) 0.1014(4) 0.070(4) Uani 1 1 d . . .
H24 H 0.6458 1.0204 0.1026 0.084 Uiso 1 1 calc R . .
C25 C 0.5969(6) 0.9161(7) 0.1289(3) 0.074(4) Uani 1 1 d . . .
H25 H 0.5942 0.9536 0.1495 0.088 Uiso 1 1 calc R . .
C26 C 0.5687(6) 0.8224(6) 0.1274(3) 0.057(3) Uani 1 1 d . . .
H26 H 0.5454 0.7968 0.1464 0.068 Uiso 1 1 calc R . .
C27 C 0.7082(5) 0.6138(6) 0.1304(2) 0.034(2) Uani 1 1 d . A .
C28 C 0.6755(5) 0.4315(5) 0.1519(2) 0.026(2) Uani 1 1 d . A .
C29 C 0.6009(5) 0.5818(5) 0.1724(2) 0.030(2) Uani 1 1 d . A .
O2 O 0.5071(3) 0.2547(4) 0.17015(16) 0.0540(18) Uani 1 1 d D . .
C30 C 0.4391(5) 0.3001(6) 0.1525(2) 0.054(3) Uani 1 1 d D A .
H30A H 0.4088 0.2529 0.1367 0.065 Uiso 1 1 calc R . .
H30B H 0.4541 0.3531 0.1376 0.065 Uiso 1 1 calc R . .
C31 C 0.3902(4) 0.3388(6) 0.1776(2) 0.053(3) Uani 1 1 d D . .
H31A H 0.3435 0.3693 0.1643 0.064 Uiso 1 1 calc R A .
H31B H 0.3736 0.2861 0.1922 0.064 Uiso 1 1 calc R . .
O3 O 0.4330(3) 0.4074(4) 0.19970(15) 0.0475(17) Uani 1 1 d D A .
C32 C 0.3891(4) 0.4484(6) 0.2248(2) 0.048(3) Uani 1 1 d D . .
H32A H 0.3743 0.3980 0.2408 0.057 Uiso 1 1 calc R A .
H32B H 0.3413 0.4784 0.2122 0.057 Uiso 1 1 calc R . .
C33 C 0.4384(4) 0.5220(5) 0.2454(2) 0.048(3) Uani 1 1 d D A .
H33A H 0.4583 0.5677 0.2290 0.057 Uiso 1 1 calc R . .
H33B H 0.4075 0.5586 0.2607 0.057 Uiso 1 1 calc R . .
O4 O 0.5013(3) 0.4753(4) 0.26684(14) 0.0427(16) Uani 1 1 d D . .
C34 C 0.5510(5) 0.5418(5) 0.2875(2) 0.054(3) Uani 1 1 d D A .
H34A H 0.5206 0.5853 0.3007 0.065 Uiso 1 1 calc R . .
H34B H 0.5790 0.5813 0.2719 0.065 Uiso 1 1 calc R . .
C35 C 0.6067(5) 0.4849(6) 0.3127(2) 0.064(3) Uani 1 1 d D . .
H35A H 0.6364 0.5280 0.3304 0.077 Uiso 1 1 calc R A .
H35B H 0.5786 0.4376 0.3254 0.077 Uiso 1 1 calc R . .
O5 O 0.6576(4) 0.4366(5) 0.29291(16) 0.064(2) Uani 1 1 d D A .
C36 C 0.7081(6) 0.3758(8) 0.3155(2) 0.060(3) Uani 0.773(6) 1 d PDU A 1
H36A H 0.6789 0.3212 0.3237 0.071 Uiso 0.773(6) 1 calc PR A 1
H36B H 0.7326 0.4120 0.3367 0.071 Uiso 0.773(6) 1 calc PR A 1
C37 C 0.7676(6) 0.3400(8) 0.2953(3) 0.067(3) Uani 0.773(6) 1 d PDU A 1
H37A H 0.8010 0.3942 0.2902 0.081 Uiso 0.773(6) 1 calc PR A 1
H37B H 0.8005 0.2924 0.3099 0.081 Uiso 0.773(6) 1 calc PR A 1
O6 O 0.7344(5) 0.2967(5) 0.26295(19) 0.063(2) Uani 0.773(6) 1 d PDU A 1
C38 C 0.7335(7) 0.1953(6) 0.2643(3) 0.065(3) Uani 0.773(6) 1 d PDU A 1
H38A H 0.7028 0.1740 0.2828 0.078 Uiso 0.773(6) 1 calc PR A 1
H38B H 0.7869 0.1710 0.2708 0.078 Uiso 0.773(6) 1 calc PR A 1
C39 C 0.6993(5) 0.1556(10) 0.2293(3) 0.066(3) Uani 0.773(6) 1 d PDU A 1
H39A H 0.7243 0.1852 0.2102 0.079 Uiso 0.773(6) 1 calc PR A 1
H39B H 0.7081 0.0853 0.2288 0.079 Uiso 0.773(6) 1 calc PR A 1
O7 O 0.6182(4) 0.1752(5) 0.2232(2) 0.059(2) Uani 0.773(6) 1 d PDU A 1
C40 C 0.5782(6) 0.1246(8) 0.1934(3) 0.069(3) Uani 0.773(6) 1 d PDU A 1
H40A H 0.5763 0.0551 0.1990 0.083 Uiso 0.773(6) 1 calc PR A 1
H40B H 0.6055 0.1327 0.1726 0.083 Uiso 0.773(6) 1 calc PR A 1
C41 C 0.4976(6) 0.1641(7) 0.1853(3) 0.069(3) Uani 0.773(6) 1 d PDU A 1
H41A H 0.4647 0.1220 0.1683 0.082 Uiso 0.773(6) 1 calc PR A 1
H41B H 0.4738 0.1703 0.2072 0.082 Uiso 0.773(6) 1 calc PR A 1
C42 C 0.0317(5) 0.2292(6) 0.0563(2) 0.035(2) Uani 1 1 d . . .
H42 H -0.0027 0.1932 0.0396 0.042 Uiso 1 1 calc R . .
C43 C 0.0704(5) 0.3036(5) 0.0463(2) 0.035(2) Uani 1 1 d . . .
H43 H 0.0638 0.3242 0.0222 0.042 Uiso 1 1 calc R . .
C44 C -0.0531(5) 0.1859(5) 0.1119(2) 0.033(2) Uani 1 1 d . . .
C45 C -0.1034(5) 0.1207(6) 0.0922(2) 0.039(2) Uani 1 1 d . . .
H45 H -0.0846 0.0797 0.0755 0.047 Uiso 1 1 calc R . .
C46 C -0.1796(5) 0.1155(7) 0.0969(3) 0.052(3) Uani 1 1 d . . .
H46 H -0.2131 0.0715 0.0831 0.063 Uiso 1 1 calc R . .
C47 C -0.2083(5) 0.1731(6) 0.1214(3) 0.049(3) Uani 1 1 d . . .
H47 H -0.2614 0.1700 0.1242 0.058 Uiso 1 1 calc R . .
C48 C -0.1584(6) 0.2353(6) 0.1419(2) 0.047(3) Uani 1 1 d . . .
H48 H -0.1772 0.2732 0.1595 0.056 Uiso 1 1 calc R . .
C49 C -0.0811(5) 0.2436(5) 0.1371(2) 0.033(2) Uani 1 1 d . . .
H49 H -0.0479 0.2881 0.1509 0.039 Uiso 1 1 calc R . .
C50 C 0.0774(5) 0.0720(6) 0.1041(2) 0.040(2) Uani 1 1 d . . .
C51 C 0.1252(6) 0.0383(7) 0.0815(3) 0.075(4) Uani 1 1 d . . .
H51 H 0.1393 0.0791 0.0635 0.090 Uiso 1 1 calc R . .
C52 C 0.1537(7) -0.0559(8) 0.0848(3) 0.090(4) Uani 1 1 d . . .
H52 H 0.1864 -0.0790 0.0689 0.108 Uiso 1 1 calc R . .
C53 C 0.1352(7) -0.1132(7) 0.1102(4) 0.074(4) Uani 1 1 d . . .
H53 H 0.1537 -0.1775 0.1119 0.088 Uiso 1 1 calc R . .
C54 C 0.0901(7) -0.0801(7) 0.1336(3) 0.087(4) Uani 1 1 d . . .
H54 H 0.0780 -0.1212 0.1520 0.104 Uiso 1 1 calc R . .
C55 C 0.0616(7) 0.0127(7) 0.1311(3) 0.074(4) Uani 1 1 d . . .
H55 H 0.0311 0.0357 0.1481 0.089 Uiso 1 1 calc R . .
C56 C 0.1108(5) 0.4923(5) 0.0717(2) 0.031(2) Uani 1 1 d . . .
C57 C 0.0835(5) 0.5488(6) 0.0970(2) 0.036(2) Uani 1 1 d . . .
H57 H 0.0799 0.5230 0.1199 0.044 Uiso 1 1 calc R . .
C58 C 0.0612(5) 0.6433(6) 0.0891(2) 0.045(2) Uani 1 1 d . . .
H58 H 0.0434 0.6827 0.1066 0.054 Uiso 1 1 calc R . .
C59 C 0.0650(6) 0.6797(6) 0.0558(3) 0.049(3) Uani 1 1 d . . .
H59 H 0.0496 0.7442 0.0504 0.059 Uiso 1 1 calc R . .
C60 C 0.0907(6) 0.6236(7) 0.0304(3) 0.056(3) Uani 1 1 d . . .
H60 H 0.0917 0.6486 0.0073 0.067 Uiso 1 1 calc R . .
C61 C 0.1152(5) 0.5314(6) 0.0384(2) 0.043(2) Uani 1 1 d . . .
H61 H 0.1354 0.4938 0.0210 0.052 Uiso 1 1 calc R . .
C62 C 0.2295(5) 0.3566(5) 0.0633(2) 0.031(2) Uani 1 1 d . . .
C63 C 0.2461(5) 0.2803(6) 0.0429(2) 0.043(2) Uani 1 1 d . . .
H63 H 0.2073 0.2333 0.0361 0.052 Uiso 1 1 calc R . .
C64 C 0.3173(6) 0.2694(7) 0.0321(3) 0.054(3) Uani 1 1 d . . .
H64 H 0.3267 0.2162 0.0177 0.065 Uiso 1 1 calc R . .
C65 C 0.3754(6) 0.3366(7) 0.0422(2) 0.048(3) Uani 1 1 d . . .
H65 H 0.4249 0.3302 0.0349 0.058 Uiso 1 1 calc R . .
C66 C 0.3593(6) 0.4116(8) 0.0627(3) 0.063(3) Uani 1 1 d . . .
H66 H 0.3984 0.4580 0.0701 0.076 Uiso 1 1 calc R . .
C67 C 0.2872(6) 0.4224(6) 0.0733(2) 0.049(3) Uani 1 1 d . . .
H67 H 0.2777 0.4758 0.0876 0.059 Uiso 1 1 calc R . .
C68 C 0.2131(5) 0.2262(5) 0.13356(19) 0.027(2) Uani 1 1 d . B .
C69 C 0.1035(5) 0.2585(5) 0.1764(2) 0.030(2) Uani 1 1 d . B .
C70 C 0.1799(5) 0.4087(6) 0.1565(2) 0.030(2) Uani 1 1 d . B .
O9 O -0.0684(3) 0.4310(4) 0.20104(15) 0.0446(16) Uani 1 1 d D . .
C71 C -0.1107(5) 0.5011(6) 0.1794(2) 0.064(3) Uani 1 1 d D . .
H71A H -0.1297 0.5511 0.1945 0.077 Uiso 1 1 calc R . .
H71B H -0.1560 0.4709 0.1648 0.077 Uiso 1 1 calc R . .
C72 C -0.0607(5) 0.5451(6) 0.1562(2) 0.061(3) Uani 1 1 d D B .
H72A H -0.0449 0.4951 0.1402 0.074 Uiso 1 1 calc R . .
H72B H -0.0907 0.5944 0.1412 0.074 Uiso 1 1 calc R . .
O10 O 0.0066(3) 0.5885(4) 0.17500(16) 0.0542(18) Uani 1 1 d D . .
C73 C -0.0002(7) 0.6803(9) 0.1897(6) 0.075(3) Uani 0.654(6) 1 d PDU B 1
H73A H -0.0255 0.6762 0.2113 0.089 Uiso 0.654(6) 1 calc PR B 1
H73B H -0.0311 0.7233 0.1723 0.089 Uiso 0.654(6) 1 calc PR B 1
C74 C 0.0807(7) 0.7171(9) 0.1988(3) 0.071(3) Uani 0.654(6) 1 d PDU B 1
H74A H 0.1082 0.7113 0.1780 0.085 Uiso 0.654(6) 1 calc PR B 1
H74B H 0.0799 0.7858 0.2056 0.085 Uiso 0.654(6) 1 calc PR B 1
O11 O 0.1198(5) 0.6624(6) 0.2277(2) 0.059(2) Uani 0.654(6) 1 d PDU B 1
C75 C 0.2002(6) 0.6830(11) 0.2353(4) 0.065(3) Uani 0.654(6) 1 d PDU B 1
H75A H 0.2082 0.7535 0.2369 0.078 Uiso 0.654(6) 1 calc PR B 1
H75B H 0.2268 0.6582 0.2160 0.078 Uiso 0.654(6) 1 calc PR B 1
C76 C 0.2330(8) 0.6375(7) 0.2693(3) 0.064(3) Uani 0.654(6) 1 d PDU B 1
H76A H 0.2856 0.6630 0.2773 0.077 Uiso 0.654(6) 1 calc PR B 1
H76B H 0.2005 0.6531 0.2877 0.077 Uiso 0.654(6) 1 calc PR B 1
O12 O 0.2366(6) 0.5370(6) 0.2653(2) 0.058(2) Uani 0.654(6) 1 d PDU B 1
C77 C 0.2692(6) 0.4899(9) 0.2970(3) 0.064(3) Uani 0.654(6) 1 d PDU B 1
H77A H 0.3069 0.5330 0.3112 0.076 Uiso 0.654(6) 1 calc PR B 1
H77B H 0.2971 0.4314 0.2911 0.076 Uiso 0.654(6) 1 calc PR B 1
C78 C 0.2077(7) 0.4632(10) 0.3178(3) 0.062(4) Uani 0.654(6) 1 d PDU B 1
H78A H 0.2292 0.4250 0.3389 0.074 Uiso 0.654(6) 1 calc PR B 1
H78B H 0.1825 0.5214 0.3257 0.074 Uiso 0.654(6) 1 calc PR B 1
O13 O 0.1533(4) 0.4072(5) 0.29435(17) 0.069(2) Uani 1 1 d D . .
C79 C 0.1039(5) 0.3581(7) 0.3149(2) 0.070(3) Uani 1 1 d D B .
H79A H 0.0760 0.4051 0.3279 0.084 Uiso 1 1 calc R . .
H79B H 0.1348 0.3157 0.3325 0.084 Uiso 1 1 calc R . .
C80 C 0.0479(5) 0.3002(5) 0.2904(2) 0.053(3) Uani 1 1 d D . .
H80A H 0.0756 0.2594 0.2751 0.063 Uiso 1 1 calc R B .
H80B H 0.0176 0.2580 0.3042 0.063 Uiso 1 1 calc R . .
O14 O -0.0021(3) 0.3656(4) 0.26928(14) 0.0443(16) Uani 1 1 d D B .
C81 C -0.0632(4) 0.3168(5) 0.2474(2) 0.050(3) Uani 1 1 d D . .
H81A H -0.0947 0.2798 0.2622 0.059 Uiso 1 1 calc R B .
H81B H -0.0419 0.2717 0.2312 0.059 Uiso 1 1 calc R . .
C82 C -0.1115(4) 0.3911(6) 0.2265(2) 0.047(3) Uani 1 1 d D B .
H82A H -0.1599 0.3617 0.2143 0.056 Uiso 1 1 calc R . .
H82B H -0.1254 0.4422 0.2425 0.056 Uiso 1 1 calc R . .
N1 N 0.7026(4) 0.3655(5) 0.16789(18) 0.0385(19) Uani 1 1 d . . .
N2 N 0.5894(4) 0.6020(5) 0.20073(19) 0.042(2) Uani 1 1 d . . .
N3 N 0.0902(4) 0.2372(5) 0.20422(19) 0.0408(19) Uani 1 1 d . . .
N4 N 0.2071(4) 0.4737(5) 0.17246(18) 0.0397(19) Uani 1 1 d . . .
O1 O 0.7609(3) 0.6645(4) 0.13258(16) 0.0481(17) Uani 1 1 d . . .
O8 O 0.2653(4) 0.1769(4) 0.13388(16) 0.0487(17) Uani 1 1 d . . .
P1 P 0.63669(13) 0.47590(14) 0.07642(5) 0.0263(5) Uani 1 1 d . A .
P2 P 0.54445(13) 0.64073(14) 0.09849(6) 0.0267(5) Uani 1 1 d . A .
P3 P 0.04702(13) 0.19844(14) 0.10347(6) 0.0304(6) Uani 1 1 d . B .
P4 P 0.13710(13) 0.36551(15) 0.08053(6) 0.0279(6) Uani 1 1 d . B .
Fe1 Fe 0.62505(7) 0.53974(7) 0.12738(3) 0.0249(3) Uani 1 1 d . . .
H1A H 0.552(4) 0.481(4) 0.1253(16) 0.030 Uiso 1 1 d . . .
Fe2 Fe 0.12793(7) 0.30027(7) 0.13149(3) 0.0271(3) Uani 1 1 d . . .
H2A H 0.050(4) 0.360(4) 0.1272(16) 0.032 Uiso 1 1 d . . .
K1 K 0.59623(11) 0.38747(12) 0.21955(5) 0.0373(5) Uani 1 1 d . A .
K2 K 0.09529(11) 0.45031(12) 0.22204(5) 0.0388(5) Uani 1 1 d . B .
C83 C 0.3840(8) 0.9986(8) 0.0791(3) 0.122(4) Uani 1 1 d DU . .
H83A H 0.4091 1.0610 0.0844 0.183 Uiso 1 1 calc R . .
H83B H 0.4233 0.9478 0.0813 0.183 Uiso 1 1 calc R . .
H83C H 0.3476 0.9865 0.0958 0.183 Uiso 1 1 calc R . .
C84 C 0.3409(7) 0.9994(7) 0.0417(3) 0.106(3) Uani 1 1 d DU . .
H84A H 0.3011 1.0507 0.0392 0.127 Uiso 1 1 calc R . .
H84B H 0.3772 1.0123 0.0246 0.127 Uiso 1 1 calc R . .
O15 O 0.3051(4) 0.9078(5) 0.03455(18) 0.084(2) Uani 1 1 d DU . .
C85 C 0.2529(7) 0.9066(8) 0.0011(3) 0.098(3) Uani 1 1 d DU . .
H85A H 0.2822 0.9144 -0.0191 0.117 Uiso 1 1 calc R . .
H85B H 0.2148 0.9596 0.0003 0.117 Uiso 1 1 calc R . .
C86 C 0.2120(7) 0.8101(8) -0.0013(3) 0.107(4) Uani 1 1 d DU . .
H86A H 0.1761 0.8063 -0.0236 0.161 Uiso 1 1 calc R . .
H86B H 0.1831 0.8034 0.0188 0.161 Uiso 1 1 calc R . .
H86C H 0.2503 0.7584 -0.0004 0.161 Uiso 1 1 calc R . .
N5 N 0.8520(12) 0.8702(13) 0.0281(4) 0.101(5) Uani 0.5564(16) 1 d PGU C 1
C87 C 0.8616(9) 0.8528(10) 0.0577(4) 0.093(4) Uani 0.5564(16) 1 d PGU C 1
C88 C 0.8737(17) 0.8308(17) 0.0951(4) 0.095(5) Uani 0.5564(16) 1 d PGU C 1
H88A H 0.9254 0.8521 0.1057 0.142 Uiso 0.5564(16) 1 d PG C 1
H88B H 0.8692 0.7612 0.0984 0.142 Uiso 0.5564(16) 1 d PG C 1
H88C H 0.8347 0.8640 0.1066 0.142 Uiso 0.5564(16) 1 d PG C 1
C89 C -0.0108(10) 0.6803(14) 0.1881(10) 0.071(4) Uani 0.346(6) 1 d PDU B 2
H89A H -0.0612 0.6762 0.1969 0.085 Uiso 0.346(6) 1 calc PR B 2
H89B H -0.0169 0.7264 0.1680 0.085 Uiso 0.346(6) 1 calc PR B 2
C90 C 0.0467(10) 0.7193(14) 0.2167(5) 0.066(3) Uani 0.346(6) 1 d PDU B 2
H90A H 0.0221 0.7705 0.2292 0.079 Uiso 0.346(6) 1 calc PR B 2
H90B H 0.0631 0.6676 0.2341 0.079 Uiso 0.346(6) 1 calc PR B 2
O16 O 0.1130(9) 0.7576(10) 0.2045(5) 0.069(3) Uani 0.346(6) 1 d PDU B 2
C91 C 0.1710(11) 0.6891(15) 0.2013(4) 0.065(3) Uani 0.346(6) 1 d PDU B 2
H91A H 0.2043 0.7139 0.1845 0.077 Uiso 0.346(6) 1 calc PR B 2
H91B H 0.1461 0.6294 0.1910 0.077 Uiso 0.346(6) 1 calc PR B 2
C92 C 0.2203(10) 0.6654(18) 0.2354(7) 0.062(3) Uani 0.346(6) 1 d PDU B 2
H92A H 0.2699 0.6378 0.2305 0.074 Uiso 0.346(6) 1 calc PR B 2
H92B H 0.2320 0.7249 0.2495 0.074 Uiso 0.346(6) 1 calc PR B 2
O17 O 0.1830(9) 0.5989(12) 0.2552(4) 0.060(3) Uani 0.346(6) 1 d PDU B 2
C93 C 0.2287(10) 0.5486(15) 0.2829(6) 0.064(3) Uani 0.346(6) 1 d PDU B 2
H93A H 0.2641 0.5945 0.2970 0.077 Uiso 0.346(6) 1 calc PR B 2
H93B H 0.2608 0.5008 0.2724 0.077 Uiso 0.346(6) 1 calc PR B 2
C94 C 0.1824(14) 0.4985(10) 0.3068(4) 0.066(4) Uani 0.346(6) 1 d PDU B 2
H94A H 0.2148 0.4898 0.3302 0.079 Uiso 0.346(6) 1 calc PR B 2
H94B H 0.1382 0.5400 0.3103 0.079 Uiso 0.346(6) 1 calc PR B 2
N6 N 0.849(3) 0.829(3) 0.0810(9) 0.097(5) Uani 0.268(8) 1 d PGU D 2
C95 C 0.872(2) 0.859(2) 0.0567(9) 0.094(5) Uani 0.268(8) 1 d PGU D 2
C96 C 0.902(3) 0.896(3) 0.0260(12) 0.096(5) Uani 0.268(8) 1 d PGU D 2
H96A H 0.9575 0.9066 0.0319 0.144 Uiso 0.268(8) 1 d PG D 2
H96B H 0.8759 0.9569 0.0188 0.144 Uiso 0.268(8) 1 d PG D 2
H96C H 0.8916 0.8495 0.0065 0.144 Uiso 0.268(8) 1 d PG D 2
C97 C 0.681(2) 0.3439(12) 0.3057(6) 0.065(4) Uani 0.227(6) 1 d PDU A 2
H97A H 0.6347 0.3059 0.3086 0.078 Uiso 0.227(6) 1 calc PR A 2
H97B H 0.7126 0.3507 0.3295 0.078 Uiso 0.227(6) 1 calc PR A 2
C98 C 0.7266(14) 0.2902(18) 0.2825(8) 0.066(3) Uani 0.227(6) 1 d PDU A 2
H98A H 0.7605 0.3355 0.2720 0.080 Uiso 0.227(6) 1 calc PR A 2
H98B H 0.7601 0.2431 0.2970 0.080 Uiso 0.227(6) 1 calc PR A 2
O18 O 0.6793(13) 0.2411(19) 0.2549(6) 0.063(3) Uani 0.227(6) 1 d PDU A 2
C99 C 0.7160(15) 0.172(3) 0.2359(10) 0.064(3) Uani 0.227(6) 1 d PDU A 2
H99A H 0.7231 0.1116 0.2500 0.077 Uiso 0.227(6) 1 calc PR A 2
H99B H 0.7677 0.1954 0.2326 0.077 Uiso 0.227(6) 1 calc PR A 2
C00 C 0.6703(15) 0.151(2) 0.2008(6) 0.066(3) Uani 0.227(6) 1 d PDU A 2
H00A H 0.6451 0.2105 0.1910 0.080 Uiso 0.227(6) 1 calc PR A 2
H00B H 0.7057 0.1287 0.1845 0.080 Uiso 0.227(6) 1 calc PR A 2
O19 O 0.6129(12) 0.0795(14) 0.2024(7) 0.068(3) Uani 0.227(6) 1 d PDU A 2
C01 C 0.5410(14) 0.1179(18) 0.2087(7) 0.066(3) Uani 0.227(6) 1 d PDU A 2
H01A H 0.5504 0.1706 0.2264 0.079 Uiso 0.227(6) 1 calc PR A 2
H01B H 0.5109 0.0672 0.2188 0.079 Uiso 0.227(6) 1 calc PR A 2
C02 C 0.4960(15) 0.1551(9) 0.1756(10) 0.069(4) Uani 0.227(6) 1 d PDU A 2
H02A H 0.5108 0.1190 0.1552 0.083 Uiso 0.227(6) 1 calc PR A 2
H02B H 0.4404 0.1432 0.1762 0.083 Uiso 0.227(6) 1 calc PR A 2
N7 N 1.001(4) 0.982(3) 0.0022(17) 0.094(8) Uani 0.175(7) 1 d PGU E 3
C03 C 0.955(4) 0.955(2) 0.0184(12) 0.095(6) Uani 0.175(7) 1 d PGU E 3
C04 C 0.897(4) 0.921(5) 0.0387(16) 0.094(5) Uani 0.175(7) 1 d PGU E 3
H04A H 0.8499 0.9594 0.0327 0.142 Uiso 0.175(7) 1 d PG E 3
H04B H 0.9166 0.9282 0.0641 0.142 Uiso 0.175(7) 1 d PG E 3
H04C H 0.8860 0.8535 0.0332 0.142 Uiso 0.175(7) 1 d PG E 3
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'
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'
K K 0.2009 0.2494 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0300
0.00 -1.00 0.00 0.0300
1.00 0.00 0.00 0.2600
0.00 0.00 1.00 0.0100
0.00 0.00 -1.00 0.0100
-1.00 0.00 0.00 0.2600
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
C2 C1 P1 116.8(6) . . ?
C2 C1 H1 121.6 . . ?
P1 C1 H1 121.6 . . ?
C1 C2 P2 118.0(6) . . ?
C1 C2 H2 121.0 . . ?
P2 C2 H2 121.0 . . ?
C8 C3 C4 117.9(7) . . ?
C8 C3 P1 120.6(6) . . ?
C4 C3 P1 121.3(6) . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.7(9) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.4(8) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 120.4(9) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 121.0(9) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C14 C9 C10 117.3(8) . . ?
C14 C9 P1 120.5(6) . . ?
C10 C9 P1 121.3(6) . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 121.0(9) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.0(9) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.3(9) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 121.4(8) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C16 C15 C20 117.7(8) . . ?
C16 C15 P2 121.3(6) . . ?
C20 C15 P2 121.0(6) . . ?
C17 C16 C15 121.2(8) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.6(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 121.1(8) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.1(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.3(7) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 119.4(9) . . ?
C22 C21 P2 123.3(7) . . ?
C26 C21 P2 117.3(7) . . ?
C21 C22 C23 121.4(10) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.0(12) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.8(11) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C26 121.8(11) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 118.6(10) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
O1 C27 Fe1 177.9(8) . . ?
N1 C28 Fe1 176.0(7) . . ?
N2 C29 Fe1 175.1(7) . . ?
C41 O2 C30 116.7(6) . . ?
C02 O2 C30 112.3(9) . . ?
C41 O2 K1 112.9(6) . . ?
C02 O2 K1 126.5(11) . . ?
C30 O2 K1 110.6(4) . . ?
O2 C30 C31 112.5(6) . . ?
O2 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
O2 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
O3 C31 C30 109.0(6) . . ?
O3 C31 H31A 109.9 . . ?
C30 C31 H31A 109.9 . . ?
O3 C31 H31B 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 O3 C32 112.2(5) . . ?
C31 O3 K1 120.8(4) . . ?
C32 O3 K1 118.5(4) . . ?
O3 C32 C33 107.5(6) . . ?
O3 C32 H32A 110.2 . . ?
C33 C32 H32A 110.2 . . ?
O3 C32 H32B 110.2 . . ?
C33 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
O4 C33 C32 109.1(6) . . ?
O4 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
O4 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C34 O4 C33 112.0(5) . . ?
C34 O4 K1 104.9(5) . . ?
C33 O4 K1 107.5(4) . . ?
O4 C34 C35 107.2(6) . . ?
O4 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O4 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
O5 C35 C34 108.2(6) . . ?
O5 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
O5 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 O5 C36 110.1(6) . . ?
C35 O5 C97 115.0(10) . . ?
C35 O5 K1 116.7(4) . . ?
C36 O5 K1 123.2(6) . . ?
C97 O5 K1 99.4(12) . . ?
O5 C36 C37 108.0(7) . . ?
O5 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O5 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
O6 C37 C36 111.7(8) . . ?
O6 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
O6 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C38 O6 C37 113.5(7) . . ?
C38 O6 K1 115.4(6) . . ?
C37 O6 K1 119.5(5) . . ?
O6 C38 C39 110.1(8) . . ?
O6 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
O6 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
O7 C39 C38 109.4(8) . . ?
O7 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
O7 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C40 O7 C39 113.1(7) . . ?
C40 O7 K1 114.1(6) . . ?
C39 O7 K1 108.4(7) . . ?
O7 C40 C41 108.6(8) . . ?
O7 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
O7 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.3 . . ?
O2 C41 C40 104.4(8) . . ?
O2 C41 H41A 110.9 . . ?
C40 C41 H41A 110.9 . . ?
O2 C41 H41B 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C43 C42 P3 117.3(6) . . ?
C43 C42 H42 121.3 . . ?
P3 C42 H42 121.3 . . ?
C42 C43 P4 117.6(7) . . ?
C42 C43 H43 121.2 . . ?
P4 C43 H43 121.2 . . ?
C49 C44 C45 118.9(8) . . ?
C49 C44 P3 120.5(6) . . ?
C45 C44 P3 120.5(7) . . ?
C46 C45 C44 120.6(9) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 121.0(9) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 118.8(9) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 H47 120.6 . . ?
C47 C48 C49 121.4(9) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 119.2(8) . . ?
C44 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C51 C50 C55 118.3(9) . . ?
C51 C50 P3 121.5(8) . . ?
C55 C50 P3 119.5(7) . . ?
C50 C51 C52 120.4(10) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 120.4(11) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.2(11) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C55 120.7(11) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C50 C55 C54 120.0(10) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C61 119.0(8) . . ?
C57 C56 P4 121.4(6) . . ?
C61 C56 P4 119.5(6) . . ?
C56 C57 C58 120.0(8) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 119.9(9) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 120.4(9) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 120.1(9) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C56 120.6(9) . . ?
C60 C61 H61 119.7 . . ?
C56 C61 H61 119.7 . . ?
C63 C62 C67 117.7(8) . . ?
C63 C62 P4 121.7(7) . . ?
C67 C62 P4 120.3(6) . . ?
C62 C63 C64 122.1(9) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C65 119.9(9) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 117.9(9) . . ?
C66 C65 H65 121.0 . . ?
C64 C65 H65 121.0 . . ?
C65 C66 C67 121.7(9) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C62 C67 C66 120.6(9) . . ?
C62 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
O8 C68 Fe2 177.2(8) . . ?
N3 C69 Fe2 176.8(7) . . ?
N4 C70 Fe2 175.8(7) . . ?
C71 O9 C82 112.4(6) . . ?
C71 O9 K2 120.8(4) . . ?
C82 O9 K2 117.0(4) . . ?
O9 C71 C72 109.4(6) . . ?
O9 C71 H71A 109.8 . . ?
C72 C71 H71A 109.8 . . ?
O9 C71 H71B 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.2 . . ?
O10 C72 C71 113.4(6) . . ?
O10 C72 H72A 108.9 . . ?
C71 C72 H72A 108.9 . . ?
O10 C72 H72B 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C73 O10 C72 118.4(7) . . ?
C72 O10 C89 110.8(7) . . ?
C73 O10 K2 115.1(8) . . ?
C72 O10 K2 110.8(4) . . ?
C89 O10 K2 120.0(13) . . ?
O10 C73 C74 105.7(9) . . ?
O10 C73 H73A 110.6 . . ?
C74 C73 H73A 110.6 . . ?
O10 C73 H73B 110.6 . . ?
C74 C73 H73B 110.6 . . ?
H73A C73 H73B 108.7 . . ?
O11 C74 C73 109.0(10) . . ?
O11 C74 H74A 109.9 . . ?
C73 C74 H74A 109.9 . . ?
O11 C74 H74B 109.9 . . ?
C73 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C75 O11 C74 113.4(8) . . ?
C75 O11 K2 109.9(8) . . ?
C74 O11 K2 115.2(7) . . ?
O11 C75 C76 109.6(9) . . ?
O11 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 . . ?
O11 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
O12 C76 C75 110.3(9) . . ?
O12 C76 H76A 109.6 . . ?
C75 C76 H76A 109.6 . . ?
O12 C76 H76B 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C76 O12 C77 112.6(8) . . ?
C76 O12 K2 114.3(7) . . ?
C77 O12 K2 118.3(6) . . ?
O12 C77 C78 109.9(8) . . ?
O12 C77 H77A 109.7 . . ?
C78 C77 H77A 109.7 . . ?
O12 C77 H77B 109.7 . . ?
C78 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
O13 C78 C77 105.8(8) . . ?
O13 C78 H78A 110.6 . . ?
C77 C78 H78A 110.6 . . ?
O13 C78 H78B 110.6 . . ?
C77 C78 H78B 110.6 . . ?
H78A C78 H78B 108.7 . . ?
C94 O13 C79 117.5(8) . . ?
C79 O13 C78 108.6(6) . . ?
C94 O13 K2 101.0(9) . . ?
C79 O13 K2 118.3(4) . . ?
C78 O13 K2 126.4(6) . . ?
O13 C79 C80 108.3(6) . . ?
O13 C79 H79A 110.0 . . ?
C80 C79 H79A 110.0 . . ?
O13 C79 H79B 110.0 . . ?
C80 C79 H79B 110.0 . . ?
H79A C79 H79B 108.4 . . ?
O14 C80 C79 107.4(6) . . ?
O14 C80 H80A 110.2 . . ?
C79 C80 H80A 110.2 . . ?
O14 C80 H80B 110.2 . . ?
C79 C80 H80B 110.2 . . ?
H80A C80 H80B 108.5 . . ?
C80 O14 C81 111.7(5) . . ?
C80 O14 K2 104.0(5) . . ?
C81 O14 K2 106.8(4) . . ?
O14 C81 C82 107.4(6) . . ?
O14 C81 H81A 110.2 . . ?
C82 C81 H81A 110.2 . . ?
O14 C81 H81B 110.2 . . ?
C82 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
O9 C82 C81 108.4(6) . . ?
O9 C82 H82A 110.0 . . ?
C81 C82 H82A 110.0 . . ?
O9 C82 H82B 110.0 . . ?
C81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
C28 N1 K1 91.1(5) . . ?
C29 N2 K1 88.7(5) . . ?
C69 N3 K2 87.2(5) . . ?
C70 N4 K2 89.5(5) . . ?
C1 P1 C3 100.6(3) . . ?
C1 P1 C9 103.2(4) . . ?
C3 P1 C9 102.7(4) . . ?
C1 P1 Fe1 109.4(3) . . ?
C3 P1 Fe1 122.1(3) . . ?
C9 P1 Fe1 116.3(3) . . ?
C2 P2 C15 103.0(4) . . ?
C2 P2 C21 101.6(4) . . ?
C15 P2 C21 101.9(4) . . ?
C2 P2 Fe1 108.5(3) . . ?
C15 P2 Fe1 122.0(3) . . ?
C21 P2 Fe1 117.2(3) . . ?
C42 P3 C44 101.0(4) . . ?
C42 P3 C50 103.7(4) . . ?
C44 P3 C50 100.9(4) . . ?
C42 P3 Fe2 108.7(3) . . ?
C44 P3 Fe2 123.1(3) . . ?
C50 P3 Fe2 117.0(3) . . ?
C43 P4 C62 102.5(4) . . ?
C43 P4 C56 101.9(4) . . ?
C62 P4 C56 102.1(4) . . ?
C43 P4 Fe2 108.4(3) . . ?
C62 P4 Fe2 118.5(3) . . ?
C56 P4 Fe2 120.9(3) . . ?
C27 Fe1 C29 93.0(4) . . ?
C27 Fe1 C28 96.4(3) . . ?
C29 Fe1 C28 87.3(3) . . ?
C27 Fe1 P2 97.0(3) . . ?
C29 Fe1 P2 92.4(2) . . ?
C28 Fe1 P2 166.6(2) . . ?
C27 Fe1 P1 96.4(3) . . ?
C29 Fe1 P1 170.6(3) . . ?
C28 Fe1 P1 90.9(2) . . ?
P2 Fe1 P1 87.27(9) . . ?
C27 Fe1 H1A 177(2) . . ?
C29 Fe1 H1A 85(2) . . ?
C28 Fe1 H1A 86(2) . . ?
P2 Fe1 H1A 81(2) . . ?
P1 Fe1 H1A 86(2) . . ?
C68 Fe2 C69 94.6(3) . . ?
C68 Fe2 C70 95.7(3) . . ?
C69 Fe2 C70 87.1(3) . . ?
C68 Fe2 P3 97.0(2) . . ?
C69 Fe2 P3 91.4(2) . . ?
C70 Fe2 P3 167.3(2) . . ?
C68 Fe2 P4 96.2(2) . . ?
C69 Fe2 P4 169.2(2) . . ?
C70 Fe2 P4 91.2(2) . . ?
P3 Fe2 P4 87.90(9) . . ?
C68 Fe2 H2A 176(2) . . ?
C69 Fe2 H2A 87(2) . . ?
C70 Fe2 H2A 89(2) . . ?
P3 Fe2 H2A 79(2) . . ?
P4 Fe2 H2A 82(2) . . ?
O18 K1 O3 129.7(6) . . ?
O18 K1 O4 108.7(5) . . ?
O3 K1 O4 58.67(15) . . ?
O18 K1 O2 92.3(5) . . ?
O3 K1 O2 58.24(15) . . ?
O4 K1 O2 111.53(17) . . ?
O18 K1 N1 84.7(5) . . ?
O3 K1 N1 122.99(18) . . ?
O4 K1 N1 161.05(18) . . ?
O2 K1 N1 80.35(18) . . ?
O18 K1 O5 67.1(4) . . ?
O3 K1 O5 116.15(17) . . ?
O4 K1 O5 57.96(16) . . ?
O2 K1 O5 148.21(19) . . ?
N1 K1 O5 119.27(19) . . ?
O18 K1 O7 35.3(5) . . ?
O3 K1 O7 103.04(18) . . ?
O4 K1 O7 118.1(2) . . ?
O2 K1 O7 56.97(17) . . ?
N1 K1 O7 80.6(2) . . ?
O5 K1 O7 99.28(19) . . ?
O18 K1 O6 24.4(5) . . ?
O3 K1 O6 151.6(2) . . ?
O4 K1 O6 108.98(18) . . ?
O2 K1 O6 113.48(19) . . ?
N1 K1 O6 77.6(2) . . ?
O5 K1 O6 54.55(19) . . ?
O7 K1 O6 57.9(2) . . ?
O18 K1 N2 147.0(6) . . ?
O3 K1 N2 80.87(18) . . ?
O4 K1 N2 74.27(18) . . ?
O2 K1 N2 117.86(19) . . ?
N1 K1 N2 87.19(19) . . ?
O5 K1 N2 89.52(19) . . ?
O7 K1 N2 167.3(2) . . ?
O6 K1 N2 122.6(2) . . ?
O17 K2 O13 67.9(3) . . ?
O17 K2 O9 131.3(4) . . ?
O13 K2 O9 116.49(18) . . ?
O17 K2 O14 110.9(3) . . ?
O13 K2 O14 58.27(16) . . ?
O9 K2 O14 58.77(15) . . ?
O17 K2 O10 89.7(3) . . ?
O13 K2 O10 144.35(19) . . ?
O9 K2 O10 58.17(15) . . ?
O14 K2 O10 109.94(17) . . ?
O17 K2 N4 80.4(4) . . ?
O13 K2 N4 118.0(2) . . ?
O9 K2 N4 124.40(19) . . ?
O14 K2 N4 162.30(18) . . ?
O10 K2 N4 82.89(19) . . ?
O17 K2 O11 33.3(3) . . ?
O13 K2 O11 96.4(2) . . ?
O9 K2 O11 103.9(2) . . ?
O14 K2 O11 116.6(2) . . ?
O10 K2 O11 56.57(19) . . ?
N4 K2 O11 80.4(2) . . ?
O17 K2 O12 25.4(4) . . ?
O13 K2 O12 54.0(2) . . ?
O9 K2 O12 153.4(2) . . ?
O14 K2 O12 109.5(2) . . ?
O10 K2 O12 113.0(2) . . ?
N4 K2 O12 74.6(2) . . ?
O11 K2 O12 57.8(2) . . ?
O17 K2 N3 145.8(4) . . ?
O13 K2 N3 90.25(19) . . ?
O9 K2 N3 81.44(18) . . ?
O14 K2 N3 75.03(17) . . ?
O10 K2 N3 120.77(19) . . ?
N4 K2 N3 87.99(19) . . ?
O11 K2 N3 168.3(2) . . ?
O12 K2 N3 120.5(2) . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O15 C84 C83 108.5(8) . . ?
O15 C84 H84A 110.0 . . ?
C83 C84 H84A 110.0 . . ?
O15 C84 H84B 110.0 . . ?
C83 C84 H84B 110.0 . . ?
H84A C84 H84B 108.4 . . ?
C84 O15 C85 112.2(7) . . ?
O15 C85 C86 106.9(8) . . ?
O15 C85 H85A 110.3 . . ?
C86 C85 H85A 110.3 . . ?
O15 C85 H85B 110.3 . . ?
C86 C85 H85B 110.3 . . ?
H85A C85 H85B 108.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N5 C87 C88 180.0 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O10 C89 C90 115.7(12) . . ?
O10 C89 H89A 108.4 . . ?
C90 C89 H89A 108.4 . . ?
O10 C89 H89B 108.4 . . ?
C90 C89 H89B 108.4 . . ?
H89A C89 H89B 107.4 . . ?
O16 C90 C89 113.5(13) . . ?
O16 C90 H90A 108.9 . . ?
C89 C90 H90A 108.9 . . ?
O16 C90 H90B 108.9 . . ?
C89 C90 H90B 108.9 . . ?
H90A C90 H90B 107.7 . . ?
C91 O16 C90 114.1(11) . . ?
O16 C91 C92 114.0(12) . . ?
O16 C91 H91A 108.8 . . ?
C92 C91 H91A 108.8 . . ?
O16 C91 H91B 108.8 . . ?
C92 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
O17 C92 C91 111.0(11) . . ?
O17 C92 H92A 109.4 . . ?
C91 C92 H92A 109.4 . . ?
O17 C92 H92B 109.4 . . ?
C91 C92 H92B 109.4 . . ?
H92A C92 H92B 108.0 . . ?
C93 O17 C92 117.9(11) . . ?
C93 O17 K2 100.6(12) . . ?
C92 O17 K2 121.0(14) . . ?
O17 C93 C94 113.1(12) . . ?
O17 C93 H93A 109.0 . . ?
C94 C93 H93A 109.0 . . ?
O17 C93 H93B 109.0 . . ?
C94 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
O13 C94 C93 114.7(12) . . ?
O13 C94 H94A 108.6 . . ?
C93 C94 H94A 108.6 . . ?
O13 C94 H94B 108.6 . . ?
C93 C94 H94B 108.6 . . ?
H94A C94 H94B 107.6 . . ?
N6 C95 C96 180.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O5 C97 C98 114.2(13) . . ?
O5 C97 H97A 108.7 . . ?
C98 C97 H97A 108.7 . . ?
O5 C97 H97B 108.7 . . ?
C98 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
O18 C98 C97 112.5(13) . . ?
O18 C98 H98A 109.1 . . ?
C97 C98 H98A 109.1 . . ?
O18 C98 H98B 109.1 . . ?
C97 C98 H98B 109.1 . . ?
H98A C98 H98B 107.8 . . ?
C98 O18 C99 116.8(12) . . ?
C98 O18 K1 102.4(18) . . ?
C99 O18 K1 120(2) . . ?
O18 C99 C00 111.8(13) . . ?
O18 C99 H99A 109.3 . . ?
C00 C99 H99A 109.3 . . ?
O18 C99 H99B 109.3 . . ?
C00 C99 H99B 109.3 . . ?
H99A C99 H99B 107.9 . . ?
O19 C00 C99 113.0(13) . . ?
O19 C00 H00A 109.0 . . ?
C99 C00 H00A 109.0 . . ?
O19 C00 H00B 109.0 . . ?
C99 C00 H00B 109.0 . . ?
H00A C00 H00B 107.8 . . ?
C00 O19 C01 113.3(13) . . ?
O19 C01 C02 111.1(12) . . ?
O19 C01 H01A 109.4 . . ?
C02 C01 H01A 109.4 . . ?
O19 C01 H01B 109.4 . . ?
C02 C01 H01B 109.4 . . ?
H01A C01 H01B 108.0 . . ?
O2 C02 C01 113.6(13) . . ?
O2 C02 H02A 108.8 . . ?
C01 C02 H02A 108.8 . . ?
O2 C02 H02B 108.8 . . ?
C01 C02 H02B 108.8 . . ?
H02A C02 H02B 107.7 . . ?
N7 C03 C04 180.0 . . ?
C03 C04 H04A 109.5 . . ?
C03 C04 H04B 109.5 . . ?
H04A C04 H04B 109.5 . . ?
C03 C04 H04C 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
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
C1 C2 1.329(10) . ?
C1 P1 1.803(8) . ?
C1 H1 0.9500 . ?
C2 P2 1.814(8) . ?
C2 H2 0.9500 . ?
C3 C8 1.394(10) . ?
C3 C4 1.395(10) . ?
C3 P1 1.817(7) . ?
C4 C5 1.385(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.398(10) . ?
C9 C10 1.400(10) . ?
C9 P1 1.820(8) . ?
C10 C11 1.383(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.359(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.393(10) . ?
C15 C20 1.411(10) . ?
C15 P2 1.823(8) . ?
C16 C17 1.373(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.356(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.347(11) . ?
C21 C26 1.374(11) . ?
C21 P2 1.848(8) . ?
C22 C23 1.389(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.350(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O1 1.154(9) . ?
C27 Fe1 1.770(10) . ?
C28 N1 1.162(8) . ?
C28 Fe1 1.915(8) . ?
C29 N2 1.161(9) . ?
C29 Fe1 1.914(9) . ?
O2 C41 1.405(7) . ?
O2 C02 1.417(8) . ?
O2 C30 1.421(6) . ?
O2 K1 2.914(6) . ?
C30 C31 1.474(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O3 1.409(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O3 C32 1.429(6) . ?
O3 K1 2.854(6) . ?
C32 C33 1.485(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O4 1.424(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O4 C34 1.423(6) . ?
O4 K1 2.893(6) . ?
C34 C35 1.489(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O5 1.416(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O5 C36 1.418(7) . ?
O5 C97 1.418(8) . ?
O5 K1 2.917(6) . ?
C36 C37 1.469(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O6 1.415(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O6 C38 1.410(7) . ?
O6 K1 2.994(8) . ?
C38 C39 1.485(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O7 1.427(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O7 C40 1.424(7) . ?
O7 K1 2.977(7) . ?
C40 C41 1.500(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.324(10) . ?
C42 P3 1.825(8) . ?
C42 H42 0.9500 . ?
C43 P4 1.828(8) . ?
C43 H43 0.9500 . ?
C44 C49 1.394(10) . ?
C44 C45 1.401(10) . ?
C44 P3 1.834(9) . ?
C45 C46 1.370(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(11) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.367(12) . ?
C50 C55 1.379(12) . ?
C50 P3 1.835(8) . ?
C51 C52 1.401(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.327(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.355(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(12) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.381(10) . ?
C56 C61 1.391(10) . ?
C56 P4 1.840(8) . ?
C57 C58 1.392(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.373(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.369(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.371(11) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.370(10) . ?
C62 C67 1.372(11) . ?
C62 P4 1.836(8) . ?
C63 C64 1.376(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.392(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.358(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(12) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 O8 1.141(9) . ?
C68 Fe2 1.801(9) . ?
C69 N3 1.155(9) . ?
C69 Fe2 1.913(9) . ?
C70 N4 1.151(9) . ?
C70 Fe2 1.936(9) . ?
O9 C71 1.412(6) . ?
O9 C82 1.426(6) . ?
O9 K2 2.865(6) . ?
C71 C72 1.466(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O10 1.418(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O10 C73 1.405(7) . ?
O10 C89 1.419(8) . ?
O10 K2 2.910(6) . ?
C73 C74 1.495(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O11 1.423(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O11 C75 1.421(7) . ?
O11 K2 2.983(8) . ?
C75 C76 1.479(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 O12 1.408(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O12 C77 1.415(7) . ?
O12 K2 3.008(9) . ?
C77 C78 1.475(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O13 1.432(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O13 C94 1.422(8) . ?
O13 C79 1.422(6) . ?
O13 K2 2.850(7) . ?
C79 C80 1.484(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O14 1.424(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O14 C81 1.425(6) . ?
O14 K2 2.903(6) . ?
C81 C82 1.486(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
N1 K1 2.915(7) . ?
N2 K1 3.065(7) . ?
N3 K2 3.038(7) . ?
N4 K2 2.930(7) . ?
P1 Fe1 2.169(2) . ?
P2 Fe1 2.169(2) . ?
P3 Fe2 2.166(2) . ?
P4 Fe2 2.168(2) . ?
Fe1 H1A 1.51(6) . ?
Fe2 H2A 1.58(7) . ?
K1 O18 2.74(2) . ?
K2 O17 2.763(16) . ?
C83 C84 1.507(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O15 1.427(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O15 C85 1.453(8) . ?
C85 C86 1.516(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N5 C87 1.1400 . ?
C87 C88 1.4399 . ?
C88 H88A 0.9799 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.470(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 O16 1.414(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
O16 C91 1.410(8) . ?
C91 C92 1.483(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O17 1.412(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O17 C93 1.410(8) . ?
C93 C94 1.479(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
N6 C95 1.1399 . ?
C95 C96 1.4401 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.475(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O18 1.412(8) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
O18 C99 1.415(8) . ?
C99 C00 1.479(9) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C00 O19 1.415(8) . ?
C00 H00A 0.9900 . ?
C00 H00B 0.9900 . ?
O19 C01 1.419(8) . ?
C01 C02 1.476(9) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
N7 C03 1.1400 . ?
C03 C04 1.4400 . ?
C04 H04A 0.9800 . ?
C04 H04B 0.9800 . ?
C04 H04C 0.9700 . ?
