#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:29:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179143 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310407.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_4310407
loop_
_publ_author_name
'Ian M. Wasser'
'Constantinus F. Martens'
'Claudio N. Verani'
'Eva Rentschler'
'Hong-wei Huang'
'Pierre Moënne-Loccoz'
'Lev N. Zakharov'
'Arnold L. Rheingold'
'Kenneth D. Karlin'
_publ_section_title
;
 Synthesis and Spectroscopy of μ-Oxo (O2-)-Bridged Heme/Non-heme Diiron
 Complexes: Models for the Active Site of Nitric Oxide Reductase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              651
_journal_page_last               662
_journal_paper_doi               10.1021/ic0348143
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C70 H57 Cl F12 Fe2 N8 O3 P'
_chemical_formula_weight         1464.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.219(4)
_cell_angle_beta                 91.572(4)
_cell_angle_gamma                107.907(4)
_cell_formula_units_Z            2
_cell_length_a                   13.185(3)
_cell_length_b                   14.590(3)
_cell_length_c                   16.885(4)
_cell_measurement_reflns_used    8734
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.35
_cell_volume                     2977.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18554
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         13078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0862P)²+9.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                8997
_reflns_number_total             13078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348143si20030712_064215.cif
_cod_data_source_block           sample
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2977.3(11)
_cod_database_code               4310407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.33667(6) 0.85070(6) 0.10899(5) 0.01815(19) Uani 1 1 d . . .
Fe2 Fe 0.35478(7) 0.64340(7) 0.17677(6) 0.0268(2) Uani 1 1 d . . .
O1 O 0.3620(3) 0.7547(3) 0.1465(2) 0.0258(9) Uani 1 1 d . A .
O2 O 0.6374(3) 0.7203(3) -0.0018(3) 0.0298(10) Uani 1 1 d . . .
N1 N 0.3887(4) 0.8325(4) -0.0066(3) 0.0222(10) Uani 1 1 d . . .
N2 N 0.1828(4) 0.7935(4) 0.0467(3) 0.0240(11) Uani 1 1 d . . .
N3 N 0.2737(4) 0.9341(4) 0.2003(3) 0.0236(11) Uani 1 1 d . . .
N4 N 0.4820(3) 0.9626(4) 0.1509(3) 0.0186(9) Uani 1 1 d . . .
N5 N 0.4840(4) 0.5795(4) 0.1254(3) 0.0292(12) Uani 1 1 d . A .
N6 N 0.3536(5) 0.5267(4) 0.2443(4) 0.0402(14) Uani 1 1 d . A .
N7 N 0.4794(4) 0.7228(4) 0.2808(3) 0.0280(11) Uani 1 1 d . A .
N8 N 0.2502(4) 0.6608(5) 0.2738(3) 0.0341(13) Uani 1 1 d . A .
F1 F 0.2423(4) 0.5693(3) -0.2068(3) 0.0515(12) Uani 1 1 d . . .
F2 F 0.0899(3) 0.8251(3) -0.1695(3) 0.0428(10) Uani 1 1 d . . .
F3 F -0.0087(3) 0.6516(3) 0.2079(3) 0.0479(11) Uani 1 1 d . . .
F4 F -0.0527(3) 0.9485(3) 0.1786(3) 0.0499(11) Uani 1 1 d . . .
F5 F 0.5360(7) 1.0498(7) 0.4230(3) 0.118(3) Uani 1 1 d . . .
F6 F 0.4427(6) 1.2581(4) 0.2862(3) 0.0807(19) Uani 1 1 d . . .
C1 C 0.5818(4) 0.9043(4) 0.0393(3) 0.0185(11) Uani 1 1 d . . .
C2 C 0.4949(4) 0.8554(4) -0.0206(3) 0.0199(11) Uani 1 1 d . . .
C3 C 0.5035(5) 0.8222(4) -0.1068(4) 0.0226(12) Uani 1 1 d . . .
H3A H 0.5679 0.8287 -0.1320 0.027 Uiso 1 1 calc R . .
C4 C 0.4020(5) 0.7799(4) -0.1453(4) 0.0240(12) Uani 1 1 d . . .
H4A H 0.3818 0.7525 -0.2027 0.029 Uiso 1 1 calc R . .
C5 C 0.3313(4) 0.7845(4) -0.0826(3) 0.0209(11) Uani 1 1 d . . .
C6 C 0.2184(5) 0.7416(4) -0.0967(4) 0.0246(12) Uani 1 1 d . . .
C7 C 0.1520(5) 0.7416(5) -0.0352(4) 0.0281(13) Uani 1 1 d . . .
C8 C 0.0373(5) 0.6900(6) -0.0462(5) 0.0388(17) Uani 1 1 d . . .
H8A H -0.0043 0.6489 -0.0964 0.047 Uiso 1 1 calc R . .
C9 C 0.0003(5) 0.7109(6) 0.0277(5) 0.0395(17) Uani 1 1 d . . .
H9A H -0.0714 0.6863 0.0396 0.047 Uiso 1 1 calc R . .
C10 C 0.0911(5) 0.7776(5) 0.0845(4) 0.0291(14) Uani 1 1 d . . .
C11 C 0.0840(5) 0.8310(5) 0.1639(4) 0.0270(13) Uani 1 1 d . . .
C12 C 0.1672(4) 0.9079(5) 0.2153(4) 0.0245(12) Uani 1 1 d . . .
C13 C 0.1579(5) 0.9740(6) 0.2907(5) 0.0401(17) Uani 1 1 d . . .
H13A H 0.0935 0.9711 0.3154 0.048 Uiso 1 1 calc R . .
C14 C 0.2544(5) 1.0405(6) 0.3209(4) 0.0394(17) Uani 1 1 d . . .
H14A H 0.2711 1.0939 0.3696 0.047 Uiso 1 1 calc R . .
C15 C 0.3279(5) 1.0150(5) 0.2650(4) 0.0295(14) Uani 1 1 d . . .
C16 C 0.4389(5) 1.0596(5) 0.2783(4) 0.0270(13) Uani 1 1 d . . .
C17 C 0.5117(5) 1.0301(5) 0.2265(4) 0.0250(12) Uani 1 1 d . . .
C18 C 0.6267(5) 1.0667(5) 0.2441(4) 0.0258(13) Uani 1 1 d . . .
H18A H 0.6672 1.1144 0.2924 0.031 Uiso 1 1 calc R . .
C19 C 0.6661(4) 1.0199(4) 0.1787(4) 0.0234(12) Uani 1 1 d . . .
H19A H 0.7394 1.0267 0.1731 0.028 Uiso 1 1 calc R . .
C20 C 0.5757(4) 0.9580(4) 0.1193(4) 0.0202(11) Uani 1 1 d . . .
C21 C 0.1696(5) 0.7003(5) -0.1834(4) 0.0303(14) Uani 1 1 d . . .
C22 C 0.1847(6) 0.6173(5) -0.2377(4) 0.0380(16) Uani 1 1 d . . .
C23 C 0.1469(7) 0.5837(6) -0.3193(5) 0.049(2) Uani 1 1 d . . .
H23A H 0.1616 0.5286 -0.3544 0.059 Uiso 1 1 calc R . .
C24 C 0.0863(7) 0.6333(7) -0.3491(5) 0.054(2) Uani 1 1 d . . .
H24A H 0.0580 0.6111 -0.4054 0.065 Uiso 1 1 calc R . .
C25 C 0.0666(6) 0.7130(6) -0.2990(5) 0.0457(19) Uani 1 1 d . . .
H25A H 0.0249 0.7464 -0.3198 0.055 Uiso 1 1 calc R . .
C26 C 0.1077(5) 0.7440(5) -0.2182(4) 0.0341(15) Uani 1 1 d . . .
C27 C -0.0236(5) 0.8030(5) 0.1953(4) 0.0313(14) Uani 1 1 d . . .
C28 C -0.0671(5) 0.7138(5) 0.2156(4) 0.0326(14) Uani 1 1 d . . .
C29 C -0.1656(5) 0.6857(6) 0.2432(5) 0.0395(16) Uani 1 1 d . . .
H29A H -0.1907 0.6249 0.2587 0.047 Uiso 1 1 calc R . .
C30 C -0.2276(5) 0.7472(6) 0.2480(5) 0.0455(19) Uani 1 1 d . . .
H30A H -0.2964 0.7288 0.2667 0.055 Uiso 1 1 calc R . .
C31 C -0.1899(5) 0.8353(6) 0.2259(5) 0.0443(19) Uani 1 1 d . . .
H31A H -0.2328 0.8776 0.2290 0.053 Uiso 1 1 calc R . .
C32 C -0.0903(5) 0.8620(5) 0.1992(5) 0.0364(16) Uani 1 1 d . . .
C33 C 0.4904(5) 1.1472(6) 0.3513(4) 0.0426(19) Uani 1 1 d . . .
C34 C 0.5441(8) 1.1414(10) 0.4172(5) 0.073(4) Uani 1 1 d . . .
C35 C 0.6121(9) 1.2249(13) 0.4799(7) 0.098(6) Uani 1 1 d . . .
H35A H 0.6509 1.2180 0.5252 0.118 Uiso 1 1 calc R . .
C36 C 0.6160(8) 1.3142(14) 0.4686(8) 0.108(6) Uani 1 1 d . . .
H36A H 0.6618 1.3718 0.5078 0.130 Uiso 1 1 calc R . .
C37 C 0.5607(10) 1.3304(8) 0.4065(7) 0.087(4) Uani 1 1 d . . .
H37A H 0.5638 1.3955 0.4040 0.104 Uiso 1 1 calc R . .
C38 C 0.5002(7) 1.2451(7) 0.3480(6) 0.058(3) Uani 1 1 d . . .
C39 C 0.6878(5) 0.9000(5) 0.0139(3) 0.0232(12) Uani 1 1 d . . .
C40 C 0.7651(5) 0.9847(5) 0.0015(4) 0.0263(13) Uani 1 1 d . . .
H40A H 0.7539 1.0477 0.0171 0.032 Uiso 1 1 calc R . .
C41 C 0.8562(5) 0.9780(5) -0.0328(4) 0.0310(14) Uani 1 1 d . . .
H41A H 0.9069 1.0359 -0.0415 0.037 Uiso 1 1 calc R . .
C42 C 0.8746(5) 0.8883(6) -0.0545(4) 0.0388(17) Uani 1 1 d . . .
H42A H 0.9377 0.8838 -0.0788 0.047 Uiso 1 1 calc R . .
C43 C 0.8013(5) 0.8040(5) -0.0411(4) 0.0323(15) Uani 1 1 d . . .
H43A H 0.8150 0.7421 -0.0552 0.039 Uiso 1 1 calc R . .
C44 C 0.7077(5) 0.8094(5) -0.0071(4) 0.0250(12) Uani 1 1 d . . .
C45 C 0.5760(5) 0.7136(5) 0.0660(4) 0.0290(13) Uani 1 1 d . A .
H45A H 0.5039 0.7167 0.0520 0.035 Uiso 1 1 calc R . .
H45B H 0.6120 0.7700 0.1145 0.035 Uiso 1 1 calc R . .
C46 C 0.5665(5) 0.6169(5) 0.0847(4) 0.0283(13) Uani 1 1 d . . .
C47 C 0.6408(6) 0.5681(5) 0.0618(4) 0.0351(15) Uani 1 1 d . A .
H47A H 0.6977 0.5953 0.0323 0.042 Uiso 1 1 calc R . .
C48 C 0.6317(7) 0.4810(6) 0.0818(5) 0.0448(19) Uani 1 1 d . . .
H48A H 0.6830 0.4478 0.0675 0.054 Uiso 1 1 calc R A .
C49 C 0.5471(6) 0.4420(5) 0.1230(4) 0.0403(18) Uani 1 1 d . A .
H49A H 0.5386 0.3809 0.1368 0.048 Uiso 1 1 calc R . .
C50 C 0.4749(6) 0.4929(5) 0.1439(4) 0.0352(15) Uani 1 1 d . . .
C51 C 0.3776(6) 0.4479(5) 0.1823(5) 0.0426(18) Uani 1 1 d . A .
H51A H 0.3157 0.4131 0.1394 0.051 Uiso 1 1 calc R . .
H51B H 0.3902 0.3981 0.2086 0.051 Uiso 1 1 calc R . .
C52 C 0.4327(6) 0.5655(6) 0.3173(5) 0.0438(18) Uani 1 1 d . . .
H52A H 0.4819 0.5254 0.3111 0.053 Uiso 1 1 calc R A .
H52B H 0.3947 0.5561 0.3659 0.053 Uiso 1 1 calc R . .
C53 C 0.4984(5) 0.6738(5) 0.3333(4) 0.0303(14) Uani 1 1 d . A .
C54 C 0.5744(5) 0.7189(6) 0.4013(4) 0.0381(17) Uani 1 1 d . . .
H54A H 0.5872 0.6818 0.4374 0.046 Uiso 1 1 calc R A .
C55 C 0.6307(6) 0.8183(7) 0.4152(4) 0.046(2) Uani 1 1 d . A .
H55A H 0.6827 0.8514 0.4618 0.056 Uiso 1 1 calc R . .
C56 C 0.6118(5) 0.8714(6) 0.3608(4) 0.0383(16) Uani 1 1 d . . .
H56A H 0.6504 0.9404 0.3693 0.046 Uiso 1 1 calc R A .
C57 C 0.5358(5) 0.8203(5) 0.2951(4) 0.0311(14) Uani 1 1 d . A .
H57A H 0.5220 0.8554 0.2578 0.037 Uiso 1 1 calc R . .
C58 C 0.2415(6) 0.4925(6) 0.2660(5) 0.048(2) Uani 1 1 d . . .
H58A H 0.2373 0.4517 0.3055 0.058 Uiso 1 1 calc R A .
H58B H 0.1919 0.4510 0.2161 0.058 Uiso 1 1 calc R . .
C59 C 0.2103(5) 0.5832(6) 0.3037(4) 0.0398(17) Uani 1 1 d . A .
C60 C 0.1415(6) 0.5846(8) 0.3645(6) 0.060(3) Uani 1 1 d . . .
H60A H 0.1142 0.5281 0.3855 0.072 Uiso 1 1 calc R A .
C61 C 0.1137(7) 0.6682(8) 0.3936(6) 0.061(3) Uani 1 1 d . A .
H61A H 0.0648 0.6699 0.4338 0.073 Uiso 1 1 calc R . .
C62 C 0.1571(6) 0.7502(7) 0.3642(5) 0.050(2) Uani 1 1 d . . .
H62A H 0.1400 0.8097 0.3849 0.060 Uiso 1 1 calc R A .
C63 C 0.2261(5) 0.7447(6) 0.3042(4) 0.0355(16) Uani 1 1 d . A .
H63A H 0.2569 0.8014 0.2841 0.043 Uiso 1 1 calc R . .
P1 P -0.2117(2) 0.6366(2) -0.48064(15) 0.0605(7) Uani 1 1 d . . .
F7 F -0.3230(7) 0.5807(7) -0.4604(7) 0.159(4) Uani 1 1 d . . .
F8 F -0.1682(7) 0.6689(6) -0.3882(4) 0.118(3) Uani 1 1 d . . .
F9 F -0.0989(8) 0.6907(10) -0.4982(10) 0.216(6) Uani 1 1 d . . .
F10 F -0.2552(10) 0.6001(8) -0.5722(4) 0.174(5) Uani 1 1 d . . .
F11 F -0.1789(9) 0.5402(7) -0.4906(5) 0.159(5) Uani 1 1 d . . .
F12 F -0.2433(5) 0.7322(5) -0.4703(3) 0.0834(19) Uani 1 1 d . . .
Cl1 Cl 0.2154(6) 0.5366(5) 0.0862(4) 0.033(3) Uiso 0.313(15) 1 d P A 1
O3 O 0.2486(8) 0.5358(6) 0.0991(5) 0.0295(19) Uiso 0.687(15) 1 d P A 2
C64 C 0.1691(12) 0.5526(11) 0.0603(9) 0.059(4) Uiso 0.687(15) 1 d P A 2
H64A H 0.1225 0.4896 0.0234 0.088 Uiso 0.687(15) 1 calc PR A 2
H64B H 0.1993 0.6002 0.0283 0.088 Uiso 0.687(15) 1 calc PR A 2
H64C H 0.1271 0.5803 0.1008 0.088 Uiso 0.687(15) 1 calc PR A 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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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_
_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
O1 Fe1 N4 99.26(19) . . ?
O1 Fe1 N1 104.70(19) . . ?
N4 Fe1 N1 86.91(19) . . ?
O1 Fe1 N3 108.0(2) . . ?
N4 Fe1 N3 86.11(18) . . ?
N1 Fe1 N3 147.3(2) . . ?
O1 Fe1 N2 108.0(2) . . ?
N4 Fe1 N2 152.7(2) . . ?
N1 Fe1 N2 85.54(19) . . ?
N3 Fe1 N2 86.19(19) . . ?
O1 Fe2 O3 106.1(3) . . ?
O1 Fe2 N8 97.6(2) . . ?
O3 Fe2 N8 96.1(3) . . ?
O1 Fe2 N7 93.68(19) . . ?
O3 Fe2 N7 160.2(3) . . ?
N8 Fe2 N7 81.8(2) . . ?
O1 Fe2 Cl1 98.1(2) . . ?
O3 Fe2 Cl1 9.9(3) . . ?
N8 Fe2 Cl1 91.6(2) . . ?
N7 Fe2 Cl1 167.2(2) . . ?
O1 Fe2 N6 166.9(2) . . ?
O3 Fe2 N6 84.8(3) . . ?
N8 Fe2 N6 73.7(2) . . ?
N7 Fe2 N6 75.7(2) . . ?
Cl1 Fe2 N6 92.0(2) . . ?
O1 Fe2 N5 111.2(2) . . ?
O3 Fe2 N5 89.6(3) . . ?
N8 Fe2 N5 147.8(2) . . ?
N7 Fe2 N5 82.30(19) . . ?
Cl1 Fe2 N5 98.0(2) . . ?
N6 Fe2 N5 75.3(2) . . ?
Fe1 O1 Fe2 166.7(3) . . ?
C44 O2 C45 121.7(5) . . ?
C5 N1 C2 105.3(5) . . ?
C5 N1 Fe1 129.9(4) . . ?
C2 N1 Fe1 124.2(4) . . ?
C10 N2 C7 106.1(5) . . ?
C10 N2 Fe1 124.1(4) . . ?
C7 N2 Fe1 127.8(4) . . ?
C15 N3 C12 105.8(5) . . ?
C15 N3 Fe1 128.4(4) . . ?
C12 N3 Fe1 125.0(4) . . ?
C17 N4 C20 106.0(5) . . ?
C17 N4 Fe1 127.6(4) . . ?
C20 N4 Fe1 122.6(4) . . ?
C50 N5 C46 118.3(6) . . ?
C50 N5 Fe2 111.3(5) . . ?
C46 N5 Fe2 130.3(4) . . ?
C52 N6 C51 111.3(6) . . ?
C52 N6 C58 111.8(6) . . ?
C51 N6 C58 112.0(6) . . ?
C52 N6 Fe2 113.0(4) . . ?
C51 N6 Fe2 103.8(4) . . ?
C58 N6 Fe2 104.6(4) . . ?
C53 N7 C57 118.4(6) . . ?
C53 N7 Fe2 119.1(4) . . ?
C57 N7 Fe2 122.5(4) . . ?
C59 N8 C63 119.4(6) . . ?
C59 N8 Fe2 116.6(5) . . ?
C63 N8 Fe2 124.0(5) . . ?
C2 C1 C20 124.5(5) . . ?
C2 C1 C39 116.0(5) . . ?
C20 C1 C39 119.5(5) . . ?
N1 C2 C1 125.4(5) . . ?
N1 C2 C3 110.3(5) . . ?
C1 C2 C3 124.4(5) . . ?
C4 C3 C2 106.9(5) . . ?
C3 C4 C5 106.8(5) . . ?
N1 C5 C6 124.8(5) . . ?
N1 C5 C4 110.6(5) . . ?
C6 C5 C4 124.5(5) . . ?
C7 C6 C5 123.8(5) . . ?
C7 C6 C21 118.8(5) . . ?
C5 C6 C21 117.3(5) . . ?
C6 C7 N2 125.8(5) . . ?
C6 C7 C8 125.4(6) . . ?
N2 C7 C8 108.8(5) . . ?
C9 C8 C7 107.8(6) . . ?
C8 C9 C10 106.3(6) . . ?
N2 C10 C11 124.1(6) . . ?
N2 C10 C9 110.9(6) . . ?
C11 C10 C9 124.2(6) . . ?
C12 C11 C10 125.6(5) . . ?
C12 C11 C27 117.7(6) . . ?
C10 C11 C27 116.6(6) . . ?
N3 C12 C11 124.9(5) . . ?
N3 C12 C13 108.8(5) . . ?
C11 C12 C13 126.3(5) . . ?
C14 C13 C12 109.0(6) . . ?
C13 C14 C15 106.3(6) . . ?
N3 C15 C16 124.8(5) . . ?
N3 C15 C14 110.2(5) . . ?
C16 C15 C14 124.7(6) . . ?
C15 C16 C17 124.9(6) . . ?
C15 C16 C33 120.8(5) . . ?
C17 C16 C33 114.4(5) . . ?
N4 C17 C16 124.1(5) . . ?
N4 C17 C18 110.2(5) . . ?
C16 C17 C18 125.7(6) . . ?
C19 C18 C17 106.8(5) . . ?
C18 C19 C20 106.8(5) . . ?
N4 C20 C1 124.6(5) . . ?
N4 C20 C19 110.0(5) . . ?
C1 C20 C19 125.3(5) . . ?
C26 C21 C22 114.2(6) . . ?
C26 C21 C6 121.7(6) . . ?
C22 C21 C6 124.0(6) . . ?
F1 C22 C23 118.7(7) . . ?
F1 C22 C21 117.1(6) . . ?
C23 C22 C21 124.2(7) . . ?
C22 C23 C24 117.5(8) . . ?
C25 C24 C23 121.1(7) . . ?
C24 C25 C26 118.8(7) . . ?
F2 C26 C25 118.2(6) . . ?
F2 C26 C21 117.6(6) . . ?
C25 C26 C21 124.2(7) . . ?
C28 C27 C32 115.6(6) . . ?
C28 C27 C11 122.4(6) . . ?
C32 C27 C11 121.8(6) . . ?
F3 C28 C29 118.5(7) . . ?
F3 C28 C27 117.8(6) . . ?
C29 C28 C27 123.6(6) . . ?
C28 C29 C30 118.8(7) . . ?
C31 C30 C29 120.1(6) . . ?
C32 C31 C30 119.8(7) . . ?
F4 C32 C31 120.0(6) . . ?
F4 C32 C27 117.9(6) . . ?
C31 C32 C27 122.0(7) . . ?
C34 C33 C38 114.9(9) . . ?
C34 C33 C16 123.7(9) . . ?
C38 C33 C16 120.6(7) . . ?
C33 C34 F5 116.8(9) . . ?
C33 C34 C35 125.4(13) . . ?
F5 C34 C35 117.8(10) . . ?
C36 C35 C34 113.6(12) . . ?
C35 C36 C37 126.7(13) . . ?
C36 C37 C38 115.0(13) . . ?
F6 C38 C37 116.7(10) . . ?
F6 C38 C33 119.0(7) . . ?
C37 C38 C33 124.2(11) . . ?
C44 C39 C40 118.3(6) . . ?
C44 C39 C1 120.4(6) . . ?
C40 C39 C1 120.8(5) . . ?
C41 C40 C39 121.1(6) . . ?
C40 C41 C42 120.3(6) . . ?
C41 C42 C43 119.9(6) . . ?
C42 C43 C44 120.5(6) . . ?
O2 C44 C39 124.4(5) . . ?
O2 C44 C43 115.6(5) . . ?
C39 C44 C43 119.8(6) . . ?
O2 C45 C46 108.2(5) . . ?
N5 C46 C47 121.5(6) . . ?
N5 C46 C45 117.4(5) . . ?
C47 C46 C45 121.1(6) . . ?
C48 C47 C46 119.8(7) . . ?
C47 C48 C49 119.0(7) . . ?
C48 C49 C50 119.1(7) . . ?
N5 C50 C49 122.3(7) . . ?
N5 C50 C51 117.5(6) . . ?
C49 C50 C51 120.0(7) . . ?
N6 C51 C50 109.8(6) . . ?
N6 C52 C53 114.7(6) . . ?
N7 C53 C54 122.7(7) . . ?
N7 C53 C52 117.6(6) . . ?
C54 C53 C52 119.7(6) . . ?
C55 C54 C53 118.1(7) . . ?
C54 C55 C56 120.1(6) . . ?
C57 C56 C55 117.5(7) . . ?
N7 C57 C56 123.2(7) . . ?
N6 C58 C59 108.4(6) . . ?
N8 C59 C60 122.0(8) . . ?
N8 C59 C58 115.7(6) . . ?
C60 C59 C58 122.2(7) . . ?
C61 C60 C59 118.9(8) . . ?
C60 C61 C62 119.4(8) . . ?
C61 C62 C63 119.0(9) . . ?
N8 C63 C62 121.2(7) . . ?
F9 P1 F10 92.8(8) . . ?
F9 P1 F7 177.7(7) . . ?
F10 P1 F7 89.0(7) . . ?
F9 P1 F12 91.2(6) . . ?
F10 P1 F12 91.4(4) . . ?
F7 P1 F12 90.3(5) . . ?
F9 P1 F8 88.0(7) . . ?
F10 P1 F8 177.6(5) . . ?
F7 P1 F8 90.2(6) . . ?
F12 P1 F8 90.9(4) . . ?
F9 P1 F11 88.5(7) . . ?
F10 P1 F11 89.0(4) . . ?
F7 P1 F11 90.0(6) . . ?
F12 P1 F11 179.5(5) . . ?
F8 P1 F11 88.8(4) . . ?
C64 O3 Fe2 120.6(8) . . ?
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
Fe1 O1 1.785(4) . ?
Fe1 N4 2.067(5) . ?
Fe1 N1 2.069(5) . ?
Fe1 N3 2.078(5) . ?
Fe1 N2 2.081(5) . ?
Fe2 O1 1.795(5) . ?
Fe2 O3 1.918(9) . ?
Fe2 N8 2.187(6) . ?
Fe2 N7 2.190(5) . ?
Fe2 Cl1 2.249(8) . ?
Fe2 N6 2.267(6) . ?
Fe2 N5 2.277(5) . ?
O2 C44 1.370(8) . ?
O2 C45 1.425(7) . ?
N1 C5 1.374(7) . ?
N1 C2 1.378(7) . ?
N2 C10 1.365(8) . ?
N2 C7 1.384(8) . ?
N3 C15 1.380(8) . ?
N3 C12 1.385(7) . ?
N4 C17 1.368(7) . ?
N4 C20 1.374(7) . ?
N5 C50 1.346(8) . ?
N5 C46 1.347(8) . ?
N6 C52 1.467(9) . ?
N6 C51 1.473(9) . ?
N6 C58 1.495(9) . ?
N7 C53 1.330(8) . ?
N7 C57 1.344(9) . ?
N8 C59 1.319(9) . ?
N8 C63 1.344(9) . ?
F1 C22 1.349(8) . ?
F2 C26 1.354(8) . ?
F3 C28 1.345(7) . ?
F4 C32 1.343(8) . ?
F5 C34 1.336(14) . ?
F6 C38 1.357(12) . ?
C1 C2 1.387(8) . ?
C1 C20 1.404(8) . ?
C1 C39 1.487(8) . ?
C2 C3 1.436(8) . ?
C3 C4 1.357(8) . ?
C4 C5 1.433(8) . ?
C5 C6 1.415(8) . ?
C6 C7 1.377(9) . ?
C6 C21 1.482(8) . ?
C7 C8 1.450(9) . ?
C8 C9 1.351(10) . ?
C9 C10 1.436(9) . ?
C10 C11 1.398(9) . ?
C11 C12 1.388(8) . ?
C11 C27 1.501(8) . ?
C12 C13 1.431(9) . ?
C13 C14 1.334(10) . ?
C14 C15 1.438(9) . ?
C15 C16 1.392(8) . ?
C16 C17 1.410(8) . ?
C16 C33 1.503(9) . ?
C17 C18 1.440(8) . ?
C18 C19 1.354(8) . ?
C19 C20 1.439(8) . ?
C21 C26 1.376(9) . ?
C21 C22 1.400(10) . ?
C22 C23 1.367(10) . ?
C23 C24 1.388(12) . ?
C24 C25 1.360(12) . ?
C25 C26 1.366(10) . ?
C27 C28 1.383(10) . ?
C27 C32 1.399(9) . ?
C28 C29 1.367(9) . ?
C29 C30 1.379(11) . ?
C30 C31 1.375(11) . ?
C31 C32 1.372(9) . ?
C33 C34 1.336(12) . ?
C33 C38 1.410(13) . ?
C34 C35 1.433(15) . ?
C35 C36 1.35(2) . ?
C36 C37 1.37(2) . ?
C37 C38 1.380(12) . ?
C39 C44 1.389(8) . ?
C39 C40 1.405(9) . ?
C40 C41 1.367(8) . ?
C41 C42 1.368(10) . ?
C42 C43 1.383(10) . ?
C43 C44 1.391(8) . ?
C45 C46 1.490(9) . ?
C46 C47 1.389(9) . ?
C47 C48 1.364(10) . ?
C48 C49 1.378(11) . ?
C49 C50 1.381(10) . ?
C50 C51 1.495(10) . ?
C52 C53 1.502(10) . ?
C53 C54 1.385(9) . ?
C54 C55 1.367(11) . ?
C55 C56 1.400(10) . ?
C56 C57 1.365(9) . ?
C58 C59 1.503(12) . ?
C59 C60 1.390(11) . ?
C60 C61 1.361(14) . ?
C61 C62 1.374(13) . ?
C62 C63 1.385(10) . ?
P1 F9 1.530(9) . ?
P1 F10 1.536(7) . ?
P1 F7 1.536(8) . ?
P1 F12 1.546(6) . ?
P1 F8 1.553(6) . ?
P1 F11 1.568(8) . ?
O3 C64 1.34(2) . ?
