#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/20/4312094.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_4312094
loop_
_publ_author_name
'Sankar Prasad Rath'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Oxidative Verdoheme Formation and Stabilization by Axial Isocyanide
 Ligation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7648
_journal_page_last               7655
_journal_paper_doi               10.1021/ic0491433
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C53.15 H61.15 Cl0.45 F6 Fe N O P'
_chemical_formula_weight         1016.80
_chemical_name_common            '[(2,6-xylylisocyanide)2Fe(OEOP)]PF6.0.15CHCl3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.530(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.865(5)
_cell_length_b                   10.814(3)
_cell_length_c                   27.785(5)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      3.4
_cell_volume                     5038(2)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55022
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2131
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10956
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0818P)²+18.9471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                7059
_reflns_number_total             10956
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0491433si20040630_045110_3.cif
_cod_data_source_block           sr48
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C53.15 H61.15 Cl0.45 F6 Fe N1 O P'
_cod_database_code               4312094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.5000 0.0000 0.5000 0.01289(19) Uani 1 2 d S . .
O1 O 0.4800(9) 0.0776(15) 0.6039(5) 0.024(3) Uani 0.50 1 d PD . .
N1 N 0.40976(19) 0.0424(3) 0.50219(15) 0.0137(7) Uani 1 1 d . . .
N2 N 0.42541(19) -0.0238(3) 0.41236(14) 0.0127(7) Uani 1 1 d . . .
N3 N 0.5352(2) 0.2686(3) 0.48962(16) 0.0187(7) Uani 1 1 d . . .
C1 C 0.4120(2) 0.0714(4) 0.55080(17) 0.0172(8) Uani 1 1 d D . .
C2 C 0.3344(3) 0.0951(4) 0.53622(19) 0.0187(9) Uani 1 1 d . . .
C3 C 0.2816(2) 0.0783(3) 0.47569(19) 0.0166(8) Uani 1 1 d . . .
C4 C 0.3295(2) 0.0443(3) 0.45525(18) 0.0142(8) Uani 1 1 d . . .
C5 C 0.2998(2) 0.0196(3) 0.39628(17) 0.0135(8) Uani 1 1 d . . .
H5 H 0.2436 0.0261 0.3672 0.016 Uiso 1 1 calc R . .
C6 C 0.3434(2) -0.0132(4) 0.37579(17) 0.0158(8) Uani 1 1 d . . .
C7 C 0.3108(3) -0.0408(4) 0.31392(18) 0.0204(9) Uani 1 1 d . . .
C8 C 0.3738(3) -0.0690(5) 0.31316(19) 0.0258(10) Uani 1 1 d . . .
C9 C 0.5564(2) 0.0566(4) 0.62534(19) 0.0194(9) Uani 1 1 d . . .
C10 C 0.4813(13) 0.0817(19) 0.6130(8) 0.011(3) Uiso 0.50 1 d PD . .
H10A H 0.4751 0.1038 0.6419 0.013 Uiso 0.50 1 d P A -1
C11 C 0.3178 0.1315 0.5800 0.030 Uani 1 1 d . . .
H11A H 0.3638 0.1069 0.6207 0.036 Uiso 1 1 calc R . .
H11B H 0.2707 0.0849 0.5704 0.036 Uiso 1 1 calc R . .
C12 C 0.3025(5) 0.2685(5) 0.5803(4) 0.069(2) Uani 1 1 d . . .
H12A H 0.2926 0.2851 0.6100 0.104 Uiso 1 1 calc R . .
H12B H 0.2559 0.2934 0.5405 0.104 Uiso 1 1 calc R . .
H12C H 0.3493 0.3156 0.5905 0.104 Uiso 1 1 calc R . .
C13 C 0.1934(3) 0.0954(4) 0.4366(2) 0.0231(9) Uani 1 1 d . . .
H13A H 0.1737 0.0869 0.4613 0.028 Uiso 1 1 calc R . .
H13B H 0.1685 0.0294 0.4060 0.028 Uiso 1 1 calc R . .
C14 C 0.1676(3) 0.2207(5) 0.4055(2) 0.0364(12) Uani 1 1 d . . .
H14A H 0.1094 0.2271 0.3806 0.055 Uiso 1 1 calc R . .
H14B H 0.1857 0.2290 0.3801 0.055 Uiso 1 1 calc R . .
H14C H 0.1913 0.2866 0.4356 0.055 Uiso 1 1 calc R . .
C15 C 0.2241(3) -0.0446(5) 0.26241(19) 0.0264(10) Uani 1 1 d . . .
H15A H 0.2168 -0.0102 0.2265 0.032 Uiso 1 1 calc R . .
H15B H 0.1941 0.0082 0.2717 0.032 Uiso 1 1 calc R . .
C16 C 0.1896(3) -0.1764(5) 0.2484(2) 0.0383(12) Uani 1 1 d . . .
H16A H 0.1329 -0.1739 0.2145 0.057 Uiso 1 1 calc R . .
H16B H 0.1955 -0.2103 0.2836 0.057 Uiso 1 1 calc R . .
H16C H 0.2183 -0.2288 0.2383 0.057 Uiso 1 1 calc R . .
C17 C 0.3761(3) -0.1065(6) 0.2623(2) 0.0469(15) Uani 1 1 d . . .
H17A H 0.3247 -0.1349 0.2295 0.056 Uiso 0.50 1 d P B 1
H17B H 0.4143 -0.1700 0.2746 0.056 Uiso 0.50 1 d P C 1
C18 C 0.4002(8) 0.0134(11) 0.2411(5) 0.069(3) Uani 0.65 1 d P D 1
H18A H 0.4020 -0.0096 0.2078 0.103 Uiso 0.65 1 calc PR D 1
H18B H 0.4527 0.0436 0.2747 0.103 Uiso 0.65 1 calc PR D 1
H18C H 0.3604 0.0787 0.2281 0.103 Uiso 0.65 1 calc PR D 1
C18A C 0.3877(12) -0.2643(19) 0.2654(9) 0.063(5) Uiso 0.35 1 d P D 2
H18D H 0.3894 -0.2916 0.2326 0.094 Uiso 0.35 1 calc PR D 2
H18E H 0.3427 -0.3040 0.2617 0.094 Uiso 0.35 1 calc PR D 2
H18F H 0.4375 -0.2873 0.3038 0.094 Uiso 0.35 1 calc PR D 2
H17C H 0.4202 -0.0656 0.2661 0.075 Uiso 0.50 1 d P E 2
H17D H 0.3277 -0.0805 0.2248 0.075 Uiso 0.50 1 d P F 2
C19 C 0.5179(2) 0.1681(4) 0.49140(18) 0.0154(8) Uani 1 1 d . . .
C20 C 0.5616(3) 0.3905(4) 0.4952(2) 0.0220(9) Uani 1 1 d . . .
C21 C 0.6183(3) 0.4329(4) 0.5534(2) 0.0270(10) Uani 1 1 d . . .
C22 C 0.6444(3) 0.5550(4) 0.5584(3) 0.0333(12) Uani 1 1 d . . .
H22 H 0.6829 0.5889 0.5970 0.040 Uiso 1 1 calc R . .
C23 C 0.6147(3) 0.6263(4) 0.5080(3) 0.0386(14) Uani 1 1 d . . .
H23 H 0.6333 0.7087 0.5125 0.046 Uiso 1 1 calc R . .
C24 C 0.5586(3) 0.5805(4) 0.4514(3) 0.0345(12) Uani 1 1 d . . .
H24 H 0.5388 0.6318 0.4175 0.041 Uiso 1 1 calc R . .
C25 C 0.5305(3) 0.4597(4) 0.4433(2) 0.0274(10) Uani 1 1 d . . .
C26 C 0.6501(3) 0.3526(5) 0.6064(2) 0.0374(13) Uani 1 1 d . . .
H26A H 0.6238 0.2717 0.5933 0.056 Uiso 1 1 calc R . .
H26B H 0.6398 0.3909 0.6331 0.056 Uiso 1 1 calc R . .
H26C H 0.7077 0.3419 0.6277 0.056 Uiso 1 1 calc R . .
C27 C 0.4709(3) 0.4058(5) 0.3832(2) 0.0397(13) Uani 1 1 d . . .
H27A H 0.4559 0.4677 0.3524 0.060 Uiso 1 1 calc R . .
H27B H 0.4235 0.3806 0.3802 0.060 Uiso 1 1 calc R . .
H27C H 0.4940 0.3335 0.3774 0.060 Uiso 1 1 calc R . .
Fe51 Fe 1.0000 0.5000 0.5000 0.01444(19) Uani 1 2 d S . .
O51 O 0.9749(9) 0.469(2) 0.6096(7) 0.030(4) Uani 0.50 1 d PD . .
N51 N 0.9111(2) 0.4595(3) 0.50457(17) 0.0196(8) Uani 1 1 d . . .
N52 N 0.9268(2) 0.4876(3) 0.41167(15) 0.0182(7) Uani 1 1 d . . .
N53 N 0.9567(2) 0.7694(3) 0.49999(16) 0.0178(7) Uani 1 1 d . . .
C51 C 0.9138(3) 0.4522(4) 0.5541(2) 0.0228(10) Uani 1 1 d D . .
C52 C 0.8372(3) 0.4252(4) 0.5411(3) 0.0327(12) Uani 1 1 d . . .
C53 C 0.7859(3) 0.4146(4) 0.4798(3) 0.0353(12) Uani 1 1 d . J .
C54 C 0.8326(3) 0.4365(4) 0.4577(2) 0.0250(10) Uani 1 1 d . . .
C55 C 0.8034(3) 0.4375(4) 0.3980(2) 0.0273(10) Uani 1 1 d . . .
H55 H 0.7482 0.4205 0.3695 0.033 Uiso 1 1 calc R . .
C56 C 0.8462(3) 0.4607(4) 0.3760(2) 0.0246(10) Uani 1 1 d . . .
C57 C 0.8154(3) 0.4596(4) 0.3136(2) 0.0323(11) Uani 1 1 d . . .
C58 C 0.8771(3) 0.4856(4) 0.3112(2) 0.0318(11) Uani 1 1 d . . .
C59 C 1.0550(3) 0.4954(4) 0.6275(2) 0.0257(10) Uani 1 1 d . . .
C60 C 0.9878(14) 0.468(3) 0.6137(9) 0.015(4) Uiso 0.50 1 d PD . .
H60A H 1.0020 0.3829 0.6292 0.018 Uiso 0.50 1 d P G -1
C61 C 0.8211 0.4085 0.5862 0.053 Uani 1 1 d . . .
H61A H 0.7642 0.4263 0.5672 0.064 Uiso 1 1 calc R . .
H61B H 0.8535 0.4687 0.6191 0.064 Uiso 1 1 calc R . .
C62 C 0.8406(6) 0.2776(6) 0.6123(4) 0.102(4) Uani 1 1 d . . .
H62A H 0.8301 0.2716 0.6423 0.153 Uiso 1 1 calc R . .
H62B H 0.8969 0.2595 0.6312 0.153 Uiso 1 1 calc R . .
H62C H 0.8072 0.2178 0.5801 0.153 Uiso 1 1 calc R . .
C63 C 0.6985(4) 0.3821(5) 0.4425(3) 0.0526(17) Uani 1 1 d . . .
H63A H 0.6741 0.3982 0.4015 0.063 Uiso 0.50 1 d P H 1
H63B H 0.6727 0.4323 0.4553 0.063 Uiso 0.50 1 d P I 1
C64 C 0.6880(12) 0.2470(18) 0.4496(10) 0.071(7) Uani 0.50 1 d P J 1
H64A H 0.6310 0.2272 0.4255 0.107 Uiso 0.50 1 calc PR J 1
H64B H 0.7125 0.2292 0.4918 0.107 Uiso 0.50 1 calc PR J 1
H64C H 0.7136 0.1967 0.4362 0.107 Uiso 0.50 1 calc PR J 1
H63C H 0.6696 0.4391 0.4102 0.086 Uiso 0.50 1 d P K 2
H63D H 0.6804 0.3927 0.4674 0.086 Uiso 0.50 1 d P L 2
C64A C 0.6772(11) 0.2400(18) 0.4149(9) 0.059(5) Uani 0.50 1 d P J 2
H64D H 0.6197 0.2260 0.3917 0.088 Uiso 0.50 1 calc PR J 2
H64E H 0.7056 0.1802 0.4478 0.088 Uiso 0.50 1 calc PR J 2
H64F H 0.6939 0.2298 0.3888 0.088 Uiso 0.50 1 calc PR J 2
C65 C 0.7321(4) 0.4222(6) 0.2624(3) 0.0546(17) Uani 1 1 d . . .
H65A H 0.7192 0.4578 0.2247 0.065 Uiso 1 1 calc R . .
H65B H 0.6939 0.4564 0.2690 0.065 Uiso 1 1 calc R . .
C66 C 0.7226(5) 0.2818(7) 0.2560(4) 0.105(4) Uani 1 1 d . . .
H66A H 0.6676 0.2612 0.2226 0.158 Uiso 1 1 calc R . .
H66B H 0.7349 0.2462 0.2931 0.158 Uiso 1 1 calc R . .
H66C H 0.7592 0.2478 0.2483 0.158 Uiso 1 1 calc R . .
C67 C 0.8797(4) 0.4943(6) 0.2581(2) 0.0514(16) Uani 1 1 d . . .
H67A H 0.9234 0.5443 0.2674 0.062 Uiso 0.50 1 d P M 1
H67B H 0.8309 0.5303 0.2244 0.062 Uiso 0.50 1 d P N 1
C68 C 0.890(2) 0.363(3) 0.2417(17) 0.088(13) Uani 0.50 1 d P O 1
H68A H 0.8914 0.3681 0.2072 0.132 Uiso 0.50 1 calc PR O 1
H68B H 0.8448 0.3117 0.2315 0.132 Uiso 0.50 1 calc PR O 1
H68C H 0.9397 0.3273 0.2758 0.132 Uiso 0.50 1 calc PR O 1
H67C H 0.9085 0.5670 0.2620 0.105 Uiso 0.50 1 d P P 2
H67D H 0.8258 0.5034 0.2223 0.105 Uiso 0.50 1 d P Q 2
C68A C 0.9202(17) 0.385(2) 0.2523(12) 0.053(7) Uani 0.50 1 d P O 2
H68D H 0.9201 0.3962 0.2173 0.080 Uiso 0.50 1 calc PR O 2
H68E H 0.8912 0.3087 0.2475 0.080 Uiso 0.50 1 calc PR O 2
H68F H 0.9752 0.3783 0.2885 0.080 Uiso 0.50 1 calc PR O 2
C69 C 0.9740(2) 0.6694(4) 0.49805(18) 0.0163(8) Uani 1 1 d . . .
C70 C 0.9413(2) 0.8903(3) 0.50842(18) 0.0141(8) Uani 1 1 d . . .
C71 C 0.9848(3) 0.9347(4) 0.56742(19) 0.0183(9) Uani 1 1 d . . .
C72 C 0.9687(3) 1.0529(4) 0.5753(2) 0.0251(10) Uani 1 1 d . . .
H72 H 0.9963 1.0857 0.6146 0.030 Uiso 1 1 calc R . .
C73 C 0.9125(3) 1.1255(4) 0.5264(2) 0.0314(11) Uani 1 1 d . . .
H73 H 0.9030 1.2078 0.5327 0.038 Uiso 1 1 calc R . .
C74 C 0.8704(3) 1.0785(4) 0.4688(2) 0.0272(11) Uani 1 1 d . . .
H74 H 0.8318 1.1289 0.4360 0.033 Uiso 1 1 calc R . .
C75 C 0.8835(2) 0.9593(4) 0.45836(19) 0.0174(8) Uani 1 1 d . . .
C76 C 1.0453(3) 0.8548(5) 0.6193(2) 0.0281(10) Uani 1 1 d . . .
H76A H 1.0481 0.7743 0.6044 0.042 Uiso 1 1 calc R . .
H76B H 1.0297 0.8430 0.6460 0.042 Uiso 1 1 calc R . .
H76C H 1.0977 0.8949 0.6414 0.042 Uiso 1 1 calc R . .
C77 C 0.8384(3) 0.9052(5) 0.3965(2) 0.0303(11) Uani 1 1 d . . .
H77A H 0.8567 0.8204 0.3989 0.046 Uiso 1 1 calc R . .
H77B H 0.8480 0.9553 0.3719 0.046 Uiso 1 1 calc R . .
H77C H 0.7813 0.9045 0.3783 0.046 Uiso 1 1 calc R . .
P1 P 1.0000 0.9813(2) 0.2500 0.0403(5) Uani 1 2 d SD . .
F1 F 1.0080(3) 0.8792(7) 0.2137(2) 0.121(2) Uani 1 1 d . R .
F2 F 0.90545(19) 0.9768(5) 0.20224(16) 0.0712(13) Uani 1 1 d . R .
F3 F 0.9903(5) 1.1023(9) 0.2784(5) 0.087(3) Uani 0.60 1 d P R 1
F3A F 1.0033(8) 1.0505(11) 0.2043(5) 0.057(3) Uiso 0.40 1 d PD R 2
P2 P 0.5000 -0.4085(4) 0.2500 0.0425(10) Uiso 0.50 2 d SPD . 3
F4 F 0.4657(8) -0.5065(11) 0.1990(5) 0.099(4) Uiso 0.50 1 d PD S 3
F5 F 0.4668(8) -0.2960(12) 0.2062(6) 0.150(5) Uiso 0.50 1 d PD T 3
F6 F 0.4165(7) -0.4118(11) 0.2383(5) 0.119(4) Uiso 0.50 1 d PD U 3
P2A P 0.5000 -0.5784(6) 0.2500 0.0693(15) Uiso 0.50 2 d SPD . 4
F4A F 0.4920(11) -0.4710(14) 0.2042(8) 0.152(7) Uiso 0.50 1 d PD V 4
F5A F 0.4083(6) -0.5726(12) 0.2184(6) 0.127(4) Uiso 0.50 1 d PD W 4
F6A F 0.4886(8) -0.6833(11) 0.2051(6) 0.131(4) Uiso 0.50 1 d PD X 4
Cl1 Cl 0.5045(6) -0.8664(9) 0.3053(4) 0.047(2) Uiso 0.15 1 d PD Y -1
Cl2 Cl 0.4332(11) -0.834(2) 0.1811(7) 0.128(7) Uiso 0.15 1 d PD Y -1
Cl3 Cl 0.6004(11) -0.785(2) 0.2696(10) 0.149(8) Uiso 0.15 1 d PD Y -1
C78 C 0.5055(12) -0.7773(19) 0.2531(7) 0.058(8) Uiso 0.15 1 d PD Y -1
H78 H 0.4929 -0.6894 0.2557 0.069 Uiso 0.15 1 calc PR Y -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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
C19 Fe1 C19 180.000(1) 3_656 . ?
C19 Fe1 N1 87.48(15) 3_656 . ?
C19 Fe1 N1 92.52(15) . . ?
C19 Fe1 N1 92.52(15) 3_656 3_656 ?
C19 Fe1 N1 87.48(15) . 3_656 ?
N1 Fe1 N1 180.00(19) . 3_656 ?
C19 Fe1 N2 87.74(15) 3_656 . ?
C19 Fe1 N2 92.26(15) . . ?
N1 Fe1 N2 90.13(14) . . ?
N1 Fe1 N2 89.87(14) 3_656 . ?
C19 Fe1 N2 92.26(15) 3_656 3_656 ?
C19 Fe1 N2 87.74(15) . 3_656 ?
N1 Fe1 N2 89.87(14) . 3_656 ?
N1 Fe1 N2 90.13(14) 3_656 3_656 ?
N2 Fe1 N2 180.00(15) . 3_656 ?
C1 O1 C9 134.0(10) . . ?
C1 O1 H10A 114.6 . . ?
C9 O1 H10A 111.3 . . ?
C1 N1 C4 103.9(3) . . ?
C1 N1 Fe1 128.0(3) . . ?
C4 N1 Fe1 128.1(3) . . ?
C9 N2 C6 104.4(3) 3_656 . ?
C9 N2 Fe1 127.5(3) 3_656 . ?
C6 N2 Fe1 128.2(3) . . ?
C19 N3 C20 172.9(4) . . ?
O1 C1 N1 120.4(7) . . ?
O1 C1 C2 126.4(7) . . ?
N1 C1 C2 113.2(3) . . ?
O1 C1 C10 8.0(14) . . ?
N1 C1 C10 128.3(9) . . ?
C2 C1 C10 118.5(9) . . ?
C3 C2 C1 105.7(4) . . ?
C3 C2 C11 128.7(3) . . ?
C1 C2 C11 125.6(3) . . ?
C2 C3 C4 105.9(4) . . ?
C2 C3 C13 128.4(4) . . ?
C4 C3 C13 125.6(4) . . ?
N1 C4 C5 123.5(4) . . ?
N1 C4 C3 111.2(3) . . ?
C5 C4 C3 125.3(4) . . ?
C6 C5 C4 126.6(4) . . ?
C6 C5 H5 116.7 . . ?
C4 C5 H5 116.7 . . ?
C5 C6 N2 123.5(4) . . ?
C5 C6 C7 125.7(4) . . ?
N2 C6 C7 110.8(3) . . ?
C8 C7 C6 106.7(4) . . ?
C8 C7 C15 127.4(4) . . ?
C6 C7 C15 125.8(4) . . ?
C7 C8 C9 105.2(4) . 3_656 ?
C7 C8 C17 130.4(4) . . ?
C9 C8 C17 124.3(4) 3_656 . ?
O1 C9 N2 120.3(6) . 3_656 ?
O1 C9 C10 9.7(11) . . ?
N2 C9 C10 129.9(8) 3_656 . ?
O1 C9 C8 126.9(6) . 3_656 ?
N2 C9 C8 112.8(4) 3_656 3_656 ?
C10 C9 C8 117.2(8) . 3_656 ?
C9 C10 C1 116.5(14) . . ?
C9 C10 H10A 123.4 . . ?
C1 C10 H10A 120.1 . . ?
C2 C11 C12 114.2(3) . . ?
C2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C2 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 C14 112.9(4) . . ?
C3 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C3 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C16 112.6(4) . . ?
C7 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C7 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 C18 108.5(6) . . ?
C8 C17 C18A 107.6(8) . . ?
C18 C17 C18A 138.5(9) . . ?
C8 C17 H17A 109.8 . . ?
C18 C17 H17A 109.0 . . ?
C18A C17 H17A 76.9 . . ?
C8 C17 H17B 110.2 . . ?
C18 C17 H17B 109.7 . . ?
C18A C17 H17B 36.8 . . ?
H17A C17 H17B 109.7 . . ?
C8 C17 H17C 109.5 . . ?
C18 C17 H17C 36.4 . . ?
C18A C17 H17C 110.7 . . ?
H17A C17 H17C 134.9 . . ?
H17B C17 H17C 75.8 . . ?
C8 C17 H17D 109.8 . . ?
C18 C17 H17D 74.2 . . ?
C18A C17 H17D 111.6 . . ?
H17A C17 H17D 37.2 . . ?
H17B C17 H17D 135.7 . . ?
H17C C17 H17D 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H17C 34.2 . . ?
H18A C18 H17C 101.5 . . ?
H18B C18 H17C 81.9 . . ?
H18C C18 H17C 140.2 . . ?
C17 C18A H17B 30.6 . . ?
C17 C18A H18D 109.5 . . ?
H17B C18A H18D 101.5 . . ?
C17 C18A H18E 109.5 . . ?
H17B C18A H18E 137.6 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H17B C18A H18F 85.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N3 C19 Fe1 174.5(4) . . ?
C21 C20 C25 125.0(4) . . ?
C21 C20 N3 116.4(4) . . ?
C25 C20 N3 118.7(4) . . ?
C20 C21 C22 115.8(5) . . ?
C20 C21 C26 121.8(4) . . ?
C22 C21 C26 122.3(5) . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 116.3(5) . . ?
C24 C25 C27 122.7(5) . . ?
C20 C25 C27 120.9(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C69 Fe51 C69 180.000(1) . 3_766 ?
C69 Fe51 N52 91.92(15) . . ?
C69 Fe51 N52 88.08(15) 3_766 . ?
C69 Fe51 N52 88.08(15) . 3_766 ?
C69 Fe51 N52 91.92(15) 3_766 3_766 ?
N52 Fe51 N52 180.000(1) . 3_766 ?
C69 Fe51 N51 92.69(16) . 3_766 ?
C69 Fe51 N51 87.31(16) 3_766 3_766 ?
N52 Fe51 N51 89.81(15) . 3_766 ?
N52 Fe51 N51 90.19(15) 3_766 3_766 ?
C69 Fe51 N51 87.31(16) . . ?
C69 Fe51 N51 92.69(16) 3_766 . ?
N52 Fe51 N51 90.19(15) . . ?
N52 Fe51 N51 89.81(15) 3_766 . ?
N51 Fe51 N51 180.000(1) 3_766 . ?
C51 O51 C59 123.1(15) . . ?
C51 O51 H60A 109.8 . . ?
C59 O51 H60A 81.1 . . ?
C51 N51 C54 104.9(4) . . ?
C51 N51 Fe51 127.4(3) . . ?
C54 N51 Fe51 127.6(3) . . ?
C59 N52 C56 104.7(4) 3_766 . ?
C59 N52 Fe51 127.3(3) 3_766 . ?
C56 N52 Fe51 128.0(3) . . ?
C69 N53 C70 174.4(4) . . ?
O51 C51 N51 128.2(10) . . ?
O51 C51 C52 118.9(10) . . ?
N51 C51 C52 112.9(4) . . ?
O51 C51 C60 7(2) . . ?
N51 C51 C60 121.9(13) . . ?
C52 C51 C60 125.2(13) . . ?
C53 C52 C51 104.8(4) . . ?
C53 C52 C61 129.4(4) . . ?
C51 C52 C61 125.7(5) . . ?
C52 C53 C54 106.7(4) . . ?
C52 C53 C63 126.9(5) . . ?
C54 C53 C63 126.3(5) . . ?
N51 C54 C55 123.9(4) . . ?
N51 C54 C53 110.5(4) . . ?
C55 C54 C53 125.5(5) . . ?
C56 C55 C54 126.6(4) . . ?
C56 C55 H55 116.7 . . ?
C54 C55 H55 116.7 . . ?
C55 C56 N52 123.7(4) . . ?
C55 C56 C57 126.2(5) . . ?
N52 C56 C57 110.2(4) . . ?
C58 C57 C56 107.4(4) . . ?
C58 C57 C65 127.2(5) . . ?
C56 C57 C65 125.0(5) . . ?
C57 C58 C59 105.4(4) . 3_766 ?
C57 C58 C67 130.3(5) . . ?
C59 C58 C67 124.3(5) 3_766 . ?
C60 C59 N52 125.7(11) . 3_766 ?
C60 C59 C58 121.9(11) . 3_766 ?
N52 C59 C58 112.3(4) 3_766 3_766 ?
C60 C59 O51 3(2) . . ?
N52 C59 O51 124.2(8) 3_766 . ?
C58 C59 O51 123.4(8) 3_766 . ?
C59 C60 C51 128(2) . . ?
C59 C60 H60A 95.5 . . ?
C51 C60 H60A 103.2 . . ?
C52 C61 C62 112.5(3) . . ?
C52 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
C52 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C53 110.2(9) . . ?
C64 C63 C64A 30.9(10) . . ?
C53 C63 C64A 114.5(8) . . ?
C64 C63 H63A 108.6 . . ?
C53 C63 H63A 110.3 . . ?
C64A C63 H63A 78.9 . . ?
C64 C63 H63B 109.8 . . ?
C53 C63 H63B 109.2 . . ?
C64A C63 H63B 129.5 . . ?
H63A C63 H63B 108.6 . . ?
C64 C63 H63C 133.7 . . ?
C53 C63 H63C 109.0 . . ?
C64A C63 H63C 108.6 . . ?
H63A C63 H63C 33.0 . . ?
H63B C63 H63C 78.7 . . ?
C64 C63 H63D 82.7 . . ?
C53 C63 H63D 108.0 . . ?
C64A C63 H63D 109.2 . . ?
H63A C63 H63D 132.5 . . ?
H63B C63 H63D 30.4 . . ?
H63C C63 H63D 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64A H64D 109.5 . . ?
C63 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C57 C65 C66 112.0(5) . . ?
C57 C65 H65A 109.2 . . ?
C66 C65 H65A 109.2 . . ?
C57 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C58 C67 C68A 113.6(11) . . ?
C58 C67 C68 108.9(15) . . ?
C68A C67 C68 21.2(19) . . ?
C58 C67 H67A 110.6 . . ?
C68A C67 H67A 88.2 . . ?
C68 C67 H67A 108.9 . . ?
C58 C67 H67B 110.0 . . ?
C68A C67 H67B 123.1 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.8 . . ?
C58 C67 H67C 108.9 . . ?
C68A C67 H67C 107.6 . . ?
C68 C67 H67C 127.0 . . ?
H67A C67 H67C 21.3 . . ?
H67B C67 H67C 90.5 . . ?
C58 C67 H67D 108.3 . . ?
C68A C67 H67D 110.6 . . ?
C68 C67 H67D 94.1 . . ?
H67A C67 H67D 124.2 . . ?
H67B C67 H67D 18.1 . . ?
H67C C67 H67D 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
N53 C69 Fe51 174.4(4) . . ?
C75 C70 N53 118.8(4) . . ?
C75 C70 C71 123.7(4) . . ?
N53 C70 C71 117.5(4) . . ?
C72 C71 C70 117.1(4) . . ?
C72 C71 C76 122.0(4) . . ?
C70 C71 C76 121.0(4) . . ?
C71 C72 C73 121.0(4) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C74 C73 C72 120.4(4) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 121.1(4) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C70 116.7(4) . . ?
C74 C75 C77 122.4(4) . . ?
C70 C75 C77 120.8(4) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
F3A P1 F3A 120.6(9) 2_755 . ?
F3A P1 F1 164.6(6) 2_755 . ?
F3A P1 F1 74.5(5) . . ?
F3A P1 F1 74.5(5) 2_755 2_755 ?
F3A P1 F1 164.6(6) . 2_755 ?
F1 P1 F1 90.6(6) . 2_755 ?
F3A P1 F2 93.6(6) 2_755 . ?
F3A P1 F2 88.2(6) . . ?
F1 P1 F2 89.8(2) . . ?
F1 P1 F2 87.7(2) 2_755 . ?
F3A P1 F2 88.2(6) 2_755 2_755 ?
F3A P1 F2 93.6(6) . 2_755 ?
F1 P1 F2 87.7(2) . 2_755 ?
F1 P1 F2 89.8(2) 2_755 2_755 ?
F2 P1 F2 176.5(4) . 2_755 ?
F3A P1 F3 95.3(7) 2_755 2_755 ?
F3A P1 F3 25.7(5) . 2_755 ?
F1 P1 F3 99.5(5) . 2_755 ?
F1 P1 F3 169.7(5) 2_755 2_755 ?
F2 P1 F3 94.1(4) . 2_755 ?
F2 P1 F3 88.7(4) 2_755 2_755 ?
F3A P1 F3 25.7(5) 2_755 . ?
F3A P1 F3 95.3(7) . . ?
F1 P1 F3 169.7(5) . . ?
F1 P1 F3 99.5(5) 2_755 . ?
F2 P1 F3 88.7(4) . . ?
F2 P1 F3 94.1(4) 2_755 . ?
F3 P1 F3 70.5(8) 2_755 . ?
F4 P2 F4 94.4(10) . 2_655 ?
F4 P2 F5 171.1(8) . 2_655 ?
F4 P2 F5 94.1(7) 2_655 2_655 ?
F4 P2 F5 94.1(7) . . ?
F4 P2 F5 171.1(8) 2_655 . ?
F5 P2 F5 77.6(10) 2_655 . ?
F4 P2 F6 86.7(6) . . ?
F4 P2 F6 91.5(7) 2_655 . ?
F5 P2 F6 95.9(7) 2_655 . ?
F5 P2 F6 86.2(7) . . ?
F4 P2 F6 91.5(7) . 2_655 ?
F4 P2 F6 86.7(6) 2_655 2_655 ?
F5 P2 F6 86.2(7) 2_655 2_655 ?
F5 P2 F6 95.9(7) . 2_655 ?
F6 P2 F6 177.4(10) . 2_655 ?
F5A P2A F5A 175.4(11) 2_655 . ?
F5A P2A F6A 91.7(7) 2_655 . ?
F5A P2A F6A 91.6(7) . . ?
F5A P2A F6A 91.6(7) 2_655 2_655 ?
F5A P2A F6A 91.7(7) . 2_655 ?
F6A P2A F6A 89.4(10) . 2_655 ?
F5A P2A F4A 90.6(8) 2_655 2_655 ?
F5A P2A F4A 86.1(8) . 2_655 ?
F6A P2A F4A 177.6(8) . 2_655 ?
F6A P2A F4A 89.9(7) 2_655 2_655 ?
F5A P2A F4A 86.1(8) 2_655 . ?
F5A P2A F4A 90.6(8) . . ?
F6A P2A F4A 89.9(7) . . ?
F6A P2A F4A 177.6(8) 2_655 . ?
F4A P2A F4A 90.9(13) 2_655 . ?
Cl3 C78 Cl2 110.7(11) . . ?
Cl3 C78 Cl1 109.0(11) . . ?
Cl2 C78 Cl1 109.1(10) . . ?
Cl3 C78 H78 109.3 . . ?
Cl2 C78 H78 109.3 . . ?
Cl1 C78 H78 109.3 . . ?
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 C19 1.900(4) 3_656 ?
Fe1 C19 1.900(4) . ?
Fe1 N1 1.974(3) . ?
Fe1 N1 1.974(3) 3_656 ?
Fe1 N2 1.976(3) . ?
Fe1 N2 1.976(3) 3_656 ?
O1 C1 1.306(14) . ?
O1 C9 1.347(15) . ?
O1 H10A 1.1558 . ?
N1 C1 1.360(5) . ?
N1 C4 1.380(5) . ?
N2 C9 1.357(5) 3_656 ?
N2 C6 1.381(5) . ?
N3 C19 1.154(5) . ?
N3 C20 1.402(5) . ?
C1 C2 1.437(6) . ?
C1 C10 1.455(19) . ?
C2 C3 1.368(6) . ?
C2 C11 1.503(4) . ?
C3 C4 1.461(5) . ?
C3 C13 1.490(6) . ?
C4 C5 1.389(5) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.454(6) . ?
C7 C8 1.363(6) . ?
C7 C15 1.496(6) . ?
C8 C9 1.448(6) 3_656 ?
C8 C17 1.499(7) . ?
C9 N2 1.357(5) 3_656 ?
C9 C10 1.42(2) . ?
C9 C8 1.448(6) 3_656 ?
C10 H10A 0.9171 . ?
C11 C12 1.517(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.523(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.538(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.622(12) . ?
C17 C18A 1.72(2) . ?
C17 H17A 0.9556 . ?
C17 H17B 0.9472 . ?
C17 H17C 0.9667 . ?
C17 H17D 0.9658 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H17C 1.0208 . ?
C18A H17B 1.1153 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C20 C21 1.395(7) . ?
C20 C25 1.396(7) . ?
C21 C22 1.403(6) . ?
C21 C26 1.482(7) . ?
C22 C23 1.382(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 H24 0.9500 . ?
C25 C27 1.484(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Fe51 C69 1.902(4) . ?
Fe51 C69 1.902(4) 3_766 ?
Fe51 N52 1.978(3) . ?
Fe51 N52 1.978(3) 3_766 ?
Fe51 N51 1.982(4) 3_766 ?
Fe51 N51 1.982(4) . ?
O51 C51 1.302(15) . ?
O51 C59 1.461(19) . ?
O51 H60A 1.0525 . ?
N51 C51 1.346(5) . ?
N51 C54 1.378(6) . ?
N52 C59 1.361(6) 3_766 ?
N52 C56 1.382(6) . ?
N53 C69 1.151(5) . ?
N53 C70 1.399(5) . ?
C51 C52 1.444(7) . ?
C51 C60 1.453(19) . ?
C52 C53 1.374(8) . ?
C52 C61 1.488(5) . ?
C53 C54 1.446(7) . ?
C53 C63 1.509(8) . ?
C54 C55 1.385(7) . ?
C55 C56 1.373(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.447(7) . ?
C57 C58 1.356(8) . ?
C57 C65 1.504(8) . ?
C58 C59 1.442(7) 3_766 ?
C58 C67 1.512(7) . ?
C59 C60 1.25(3) . ?
C59 N52 1.361(6) 3_766 ?
C59 C58 1.442(7) 3_766 ?
C60 H60A 0.9835 . ?
C61 C62 1.532(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.51(2) . ?
C63 C64A 1.656(19) . ?
C63 H63A 0.9471 . ?
C63 H63B 0.9675 . ?
C63 H63C 0.9505 . ?
C63 H63D 0.9716 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65 C66 1.528(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68A 1.52(2) . ?
C67 C68 1.54(4) . ?
C67 H67A 0.9547 . ?
C67 H67B 0.9640 . ?
C67 H67C 0.9563 . ?
C67 H67D 0.9646 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C70 C75 1.396(6) . ?
C70 C71 1.404(6) . ?
C71 C72 1.371(6) . ?
C71 C76 1.501(6) . ?
C72 C73 1.393(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(6) . ?
C74 H74 0.9500 . ?
C75 C77 1.502(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
P1 F3A 1.511(12) 2_755 ?
P1 F3A 1.511(12) . ?
P1 F1 1.569(5) . ?
P1 F1 1.569(5) 2_755 ?
P1 F2 1.593(3) . ?
P1 F2 1.593(3) 2_755 ?
P1 F3 1.602(8) 2_755 ?
P1 F3 1.602(8) . ?
P2 F4 1.560(11) . ?
P2 F4 1.560(11) 2_655 ?
P2 F5 1.562(12) 2_655 ?
P2 F5 1.562(12) . ?
P2 F6 1.572(10) . ?
P2 F6 1.572(10) 2_655 ?
P2A F5A 1.562(11) 2_655 ?
P2A F5A 1.562(11) . ?
P2A F6A 1.595(11) . ?
P2A F6A 1.595(11) 2_655 ?
P2A F4A 1.657(13) 2_655 ?
P2A F4A 1.657(13) . ?
Cl1 C78 1.750(10) . ?
Cl2 C78 1.750(10) . ?
Cl3 C78 1.749(10) . ?
C78 H78 1.0000 . ?
