#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:43:49 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569742.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_1569742
loop_
_publ_author_name
'Johnson, Catherine Ellen'
'Schwarz, Jesper'
'Deegbey, Mawuli'
'Prakash, Om'
'Sharma, Kumkum'
'Huang, Ping'
'Ericsson, Tore'
'Häggström, Lennart'
'Bendix, Jesper'
'Gupta, Arvind Kumar'
'Jakubikova, Elena'
'Wärnmark, Kenneth'
'Lomoth, Reiner'
_publ_section_title
;
 Ferrous and ferric complexes with cyclometalating N-heterocyclic carbene
 ligands: a case of dual emission revisited.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              10129
_journal_page_last               10139
_journal_paper_doi               10.1039/d3sc02806b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H26 Fe N8, F6 P'
_chemical_formula_sum            'C28 H26 F6 Fe N8 P'
_chemical_formula_weight         675.39
_chemical_name_systematic        FeIIICAB-2CM-150K
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-27 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.186(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   23.1820(6)
_cell_length_b                   19.7134(3)
_cell_length_c                   20.7973(4)
_cell_measurement_reflns_used    16790
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.5330
_cell_measurement_theta_min      3.5640
_cell_volume                     9290.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Agilent Enhance'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            148479
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.562
_diffrn_reflns_theta_min         3.325
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic bluish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         22767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11895
_reflns_number_total             22767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02806b2.cif
_cod_data_source_block           FeIIICAB-2CM_150
_cod_depositor_comments
'Adding full bibliography for 1569741--1569742.cif.'
_cod_database_code               1569742
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C03G(H03G), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C31(H31),
  C32(H32), C33(H33), C35(H35), C36(H36), C39(H39), C40(H40), C45(H45),
 C46(H46), C47(H47), C50(H50), C51(H51), C55(H55), C56(H56), C59(H59), C60(H60),
  C61(H61), C63(H63), C64(H64), C67(H67), C68(H68), C73(H73), C75(H75),
 C76(H76), C77(H77), C81(H81), C82(H82)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C28(H28A,H28B,
 H28C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C52(H52A,H52B,H52C), C54(H54A,
 H54B,H54C), C65(H65A,H65B,H65C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C),
 C80(H80A,H80B,H80C)
;
_smtbx_masks_void_probe_radius   0.6
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.56011(2) 0.52413(2) 0.19841(2) 0.02754(12) Uani 1 1 d . . . . .
Fe2 Fe 0.78147(2) 0.61446(2) 0.58252(2) 0.03073(13) Uani 1 1 d . . . . .
Fe3 Fe 0.91129(2) 0.19967(2) 0.46716(2) 0.03226(13) Uani 1 1 d . . . . .
P1 P 0.90583(5) 0.51880(4) 0.28082(5) 0.0418(3) Uani 1 1 d . . . . .
P2 P 0.27223(5) 0.36407(5) 0.05339(5) 0.0433(3) Uani 1 1 d . . . . .
P3 P 0.59739(5) 0.32157(4) 0.52713(4) 0.0416(3) Uani 1 1 d . . . . .
F1 F 0.86028(14) 0.46082(15) 0.28039(16) 0.1192(13) Uani 1 1 d . . . . .
F2 F 0.87212(15) 0.56945(17) 0.31618(12) 0.1157(13) Uani 1 1 d . . . . .
F3 F 0.86932(10) 0.54484(11) 0.21189(10) 0.0591(6) Uani 1 1 d . . . . .
F4 F 0.95406(12) 0.57540(12) 0.27893(14) 0.0908(10) Uani 1 1 d . . . . .
F5 F 0.94252(13) 0.47007(13) 0.24422(14) 0.0969(10) Uani 1 1 d . . . . .
F6 F 0.94351(11) 0.49280(11) 0.34959(11) 0.0698(7) Uani 1 1 d . . . . .
F7 F 0.33598(10) 0.35749(10) 0.03556(11) 0.0539(6) Uani 1 1 d . . . . .
F8 F 0.24330(12) 0.38396(12) -0.02044(11) 0.0751(8) Uani 1 1 d . . . . .
F9 F 0.25953(10) 0.28651(10) 0.03692(12) 0.0625(7) Uani 1 1 d . . . . .
F10 F 0.20931(10) 0.37201(12) 0.07323(12) 0.0690(7) Uani 1 1 d . . . . .
F11 F 0.30148(11) 0.34490(11) 0.12820(10) 0.0600(6) Uani 1 1 d . . . . .
F12 F 0.28510(11) 0.44268(10) 0.07081(12) 0.0659(7) Uani 1 1 d . . . . .
F13 F 0.61630(15) 0.24730(11) 0.51438(15) 0.1057(11) Uani 1 1 d . . . . .
F14 F 0.64952(11) 0.35455(13) 0.49963(11) 0.0719(7) Uani 1 1 d . . . . .
F15 F 0.63722(14) 0.32014(12) 0.59780(11) 0.0951(11) Uani 1 1 d . . . . .
F16 F 0.57559(13) 0.39584(11) 0.53804(14) 0.0847(9) Uani 1 1 d . . . . .
F17 F 0.54506(15) 0.29028(15) 0.55523(12) 0.1034(11) Uani 1 1 d . . . . .
F18 F 0.55620(12) 0.32171(12) 0.45588(11) 0.0745(8) Uani 1 1 d . . . . .
N1 N 0.68532(13) 0.54706(14) 0.21683(14) 0.0402(7) Uani 1 1 d . . . . .
N2 N 0.65260(15) 0.64381(13) 0.23949(15) 0.0448(8) Uani 1 1 d . . . . .
N3 N 0.54413(14) 0.38325(12) 0.16314(12) 0.0325(7) Uani 1 1 d . . . . .
N4 N 0.45845(13) 0.41905(13) 0.17116(13) 0.0348(7) Uani 1 1 d . . . . .
N5 N 0.56024(13) 0.56012(13) 0.05036(12) 0.0343(7) Uani 1 1 d . . . . .
N6 N 0.50614(14) 0.62018(13) 0.09977(13) 0.0370(7) Uani 1 1 d . . . . .
N7 N 0.51534(13) 0.55735(13) 0.31308(13) 0.0370(7) Uani 1 1 d . . . . .
N8 N 0.56545(14) 0.46632(13) 0.33927(13) 0.0381(7) Uani 1 1 d . . . . .
N9 N 0.76095(14) 0.60038(13) 0.71387(13) 0.0377(7) Uani 1 1 d . . . . .
N10 N 0.72617(18) 0.51013(16) 0.66474(16) 0.0675(11) Uani 1 1 d . . . . .
N11 N 0.85553(12) 0.73297(13) 0.58869(14) 0.0352(7) Uani 1 1 d . . . . .
N12 N 0.84563(13) 0.69900(14) 0.48921(14) 0.0397(7) Uani 1 1 d . . . . .
N13 N 0.67927(14) 0.62943(14) 0.47677(14) 0.0427(8) Uani 1 1 d . . . . .
N14 N 0.66909(14) 0.70830(13) 0.54446(14) 0.0417(7) Uani 1 1 d . . . . .
N15 N 0.84573(13) 0.50267(13) 0.54342(13) 0.0377(7) Uani 1 1 d . . . . .
N16 N 0.89387(13) 0.52727(13) 0.64057(13) 0.0348(7) Uani 1 1 d . . . . .
N17 N 0.98204(13) 0.30883(12) 0.53513(13) 0.0343(7) Uani 1 1 d . . . . .
N18 N 0.98086(13) 0.32886(12) 0.43415(13) 0.0363(7) Uani 1 1 d . . . . .
N19 N 0.87554(14) 0.12190(13) 0.56884(14) 0.0398(7) Uani 1 1 d . . . . .
N20 N 0.83801(14) 0.06923(14) 0.47996(15) 0.0452(8) Uani 1 1 d . . . . .
N21 N 0.81216(15) 0.24496(15) 0.36886(15) 0.0473(8) Uani 1 1 d . . . . .
N22 N 0.79522(15) 0.28471(15) 0.45943(17) 0.0524(9) Uani 1 1 d . . . . .
N23 N 0.97805(15) 0.11451(13) 0.39678(17) 0.0464(8) Uani 1 1 d . . . . .
N24 N 1.02278(15) 0.10417(14) 0.49781(17) 0.0476(8) Uani 1 1 d . . . . .
C1 C 0.62061(15) 0.45866(15) 0.18918(15) 0.0301(8) Uani 1 1 d . . . . .
C2 C 0.67913(16) 0.47718(17) 0.19920(16) 0.0372(8) Uani 1 1 d . . . . .
C3 C 0.72323(18) 0.4321(2) 0.19130(19) 0.0536(11) Uani 1 1 d . . . . .
H3 H 0.763342 0.445791 0.197868 0.064 Uiso 1 1 calc R U . . .
C03G C 0.7478(2) 0.3036(2) 0.4102(3) 0.0702(14) Uani 1 1 d . . . . .
H03G H 0.714342 0.329014 0.415433 0.084 Uiso 1 1 calc R U . . .
C4 C 0.7058(2) 0.3658(2) 0.1733(2) 0.0615(12) Uani 1 1 d . . . . .
H4 H 0.735211 0.333625 0.168712 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6473(2) 0.34480(19) 0.16173(18) 0.0490(10) Uani 1 1 d . . . . .
H5 H 0.636399 0.299689 0.148369 0.059 Uiso 1 1 calc R U . . .
C6 C 0.60576(17) 0.39212(16) 0.17045(15) 0.0346(8) Uani 1 1 d . . . . .
C7 C 0.51340(15) 0.44052(15) 0.17507(14) 0.0286(7) Uani 1 1 d . . . . .
C8 C 0.50672(19) 0.32726(16) 0.15333(16) 0.0424(10) Uani 1 1 d . . . . .
H8 H 0.517065 0.282095 0.144519 0.051 Uiso 1 1 calc R U . . .
C9 C 0.45338(19) 0.34934(17) 0.15870(17) 0.0448(10) Uani 1 1 d . . . . .
H9 H 0.418646 0.322730 0.154790 0.054 Uiso 1 1 calc R U . . .
C10 C 0.40949(17) 0.46092(18) 0.1822(2) 0.0527(10) Uani 1 1 d . . . . .
H10A H 0.407875 0.459480 0.228917 0.079 Uiso 1 1 calc R U . . .
H10B H 0.372376 0.443535 0.155782 0.079 Uiso 1 1 calc R U . . .
H10C H 0.415367 0.507835 0.169413 0.079 Uiso 1 1 calc R U . . .
C11 C 0.63401(16) 0.57992(16) 0.22216(16) 0.0359(8) Uani 1 1 d . . . . .
C12 C 0.73281(19) 0.5903(2) 0.2306(2) 0.0571(11) Uani 1 1 d . . . . .
H12 H 0.772691 0.579341 0.230456 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7125(2) 0.6499(2) 0.2440(2) 0.0598(12) Uani 1 1 d . . . . .
H13 H 0.735124 0.690003 0.254960 0.072 Uiso 1 1 calc R U . . .
C14 C 0.61503(19) 0.69979(17) 0.2531(2) 0.0556(11) Uani 1 1 d . . . . .
H14A H 0.589603 0.715060 0.211861 0.083 Uiso 1 1 calc R U . . .
H14B H 0.639915 0.737520 0.273327 0.083 Uiso 1 1 calc R U . . .
H14C H 0.590520 0.684117 0.283210 0.083 Uiso 1 1 calc R U . . .
C15 C 0.54372(15) 0.56531(15) 0.10897(15) 0.0310(8) Uani 1 1 d . . . . .
C16 C 0.60068(19) 0.50960(18) 0.03338(18) 0.0496(10) Uani 1 1 d . . . . .
H16A H 0.640538 0.528750 0.040522 0.074 Uiso 1 1 calc R U . . .
H16B H 0.587658 0.496769 -0.012942 0.074 Uiso 1 1 calc R U . . .
H16C H 0.600960 0.469407 0.061169 0.074 Uiso 1 1 calc R U . . .
C17 C 0.53444(18) 0.61038(17) 0.00702(17) 0.0445(10) Uani 1 1 d . . . . .
H17 H 0.539967 0.616879 -0.036543 0.053 Uiso 1 1 calc R U . . .
C18 C 0.50058(18) 0.64783(18) 0.03737(17) 0.0464(10) Uani 1 1 d . . . . .
H18 H 0.477288 0.685842 0.019877 0.056 Uiso 1 1 calc R U . . .
C19 C 0.50444(16) 0.59553(15) 0.20710(16) 0.0327(8) Uani 1 1 d . . . . .
C20 C 0.48312(16) 0.63901(16) 0.15555(16) 0.0368(8) Uani 1 1 d . . . . .
C21 C 0.44585(19) 0.69242(17) 0.16148(19) 0.0531(11) Uani 1 1 d . . . . .
H21 H 0.431614 0.722068 0.125630 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4300(2) 0.70108(19) 0.2217(2) 0.0601(12) Uani 1 1 d . . . . .
H22 H 0.404316 0.737397 0.226466 0.072 Uiso 1 1 calc R U . . .
C23 C 0.45009(19) 0.65904(18) 0.27515(18) 0.0518(11) Uani 1 1 d . . . . .
H23 H 0.438604 0.665728 0.315916 0.062 Uiso 1 1 calc R U . . .
C24 C 0.48788(17) 0.60654(15) 0.26633(16) 0.0368(9) Uani 1 1 d . . . . .
C25 C 0.54963(15) 0.51107(15) 0.28935(15) 0.0316(8) Uani 1 1 d . . . . .
C26 C 0.5428(2) 0.48590(19) 0.39263(17) 0.0547(12) Uani 1 1 d . . . . .
H26 H 0.548596 0.463032 0.433702 0.066 Uiso 1 1 calc R U . . .
C27 C 0.5110(2) 0.54289(19) 0.37664(17) 0.0526(11) Uani 1 1 d . . . . .
H27 H 0.490002 0.567779 0.403462 0.063 Uiso 1 1 calc R U . . .
C28 C 0.59828(18) 0.40432(17) 0.33679(17) 0.0453(10) Uani 1 1 d . . . . .
H28A H 0.570768 0.367004 0.321919 0.068 Uiso 1 1 calc R U . . .
H28B H 0.621637 0.394018 0.380725 0.068 Uiso 1 1 calc R U . . .
H28C H 0.624676 0.409944 0.306059 0.068 Uiso 1 1 calc R U . . .
C29 C 0.75923(16) 0.55894(16) 0.50338(16) 0.0354(8) Uani 1 1 d . . . . .
C30 C 0.79678(17) 0.50938(17) 0.48957(16) 0.0394(9) Uani 1 1 d . . . . .
C31 C 0.7873(2) 0.47562(18) 0.42971(18) 0.0508(11) Uani 1 1 d . . . . .
H31 H 0.813901 0.442016 0.420751 0.061 Uiso 1 1 calc R U . . .
C32 C 0.7371(2) 0.4933(2) 0.38352(19) 0.0569(12) Uani 1 1 d . . . . .
H32 H 0.729180 0.470230 0.342483 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6978(2) 0.54295(18) 0.39436(18) 0.0538(11) Uani 1 1 d . . . . .
H33 H 0.664076 0.554868 0.361762 0.065 Uiso 1 1 calc R U . . .
C34 C 0.71054(17) 0.57421(17) 0.45543(17) 0.0390(9) Uani 1 1 d . . . . .
C35 C 0.6277(2) 0.6638(2) 0.4486(2) 0.0586(12) Uani 1 1 d . . . . .
H35 H 0.601813 0.654333 0.407707 0.070 Uiso 1 1 calc R U . . .
C36 C 0.62226(19) 0.71267(19) 0.4912(2) 0.0572(12) Uani 1 1 d . . . . .
H36 H 0.591317 0.745122 0.485793 0.069 Uiso 1 1 calc R U . . .
C37 C 0.70552(16) 0.65739(15) 0.53694(16) 0.0361(8) Uani 1 1 d . . . . .
C38 C 0.67961(19) 0.75615(17) 0.59952(18) 0.0498(10) Uani 1 1 d . . . . .
H38A H 0.643962 0.783200 0.598507 0.075 Uiso 1 1 calc R U . . .
H38B H 0.712407 0.786254 0.595862 0.075 Uiso 1 1 calc R U . . .
H38C H 0.689507 0.731033 0.641060 0.075 Uiso 1 1 calc R U . . .
C39 C 0.89163(18) 0.45760(18) 0.55727(19) 0.0463(10) Uani 1 1 d . . . . .
H39 H 0.900456 0.422590 0.529465 0.056 Uiso 1 1 calc R U . . .
C40 C 0.92147(18) 0.47277(18) 0.6177(2) 0.0475(10) Uani 1 1 d . . . . .
H40 H 0.955716 0.450103 0.640997 0.057 Uiso 1 1 calc R U . . .
C41 C 0.84573(16) 0.54703(15) 0.59434(16) 0.0333(8) Uani 1 1 d . . . . .
C42 C 0.91173(17) 0.55728(18) 0.70582(17) 0.0449(9) Uani 1 1 d . . . . .
H42A H 0.953406 0.547100 0.723694 0.067 Uiso 1 1 calc R U . . .
H42B H 0.887604 0.538381 0.734909 0.067 Uiso 1 1 calc R U . . .
H42C H 0.906172 0.606549 0.702716 0.067 Uiso 1 1 calc R U . . .
C43 C 0.80830(15) 0.67416(14) 0.65756(15) 0.0286(7) Uani 1 1 d . . . . .
C44 C 0.84479(15) 0.72891(15) 0.65369(16) 0.0335(8) Uani 1 1 d . . . . .
C45 C 0.86675(16) 0.77017(17) 0.70678(19) 0.0440(9) Uani 1 1 d . . . . .
H45 H 0.891123 0.807994 0.702738 0.053 Uiso 1 1 calc R U . . .
C46 C 0.85201(18) 0.75449(18) 0.76603(19) 0.0511(10) Uani 1 1 d . . . . .
H46 H 0.867088 0.782156 0.803184 0.061 Uiso 1 1 calc R U . . .
C47 C 0.81604(17) 0.69990(17) 0.77355(17) 0.0429(9) Uani 1 1 d . . . . .
H47 H 0.806719 0.689904 0.814871 0.052 Uiso 1 1 calc R U . . .
C48 C 0.79420(16) 0.66049(15) 0.71833(15) 0.0334(8) Uani 1 1 d . . . . .
C49 C 0.75131(17) 0.56953(16) 0.65291(17) 0.0408(9) Uani 1 1 d . . . . .
C50 C 0.7423(2) 0.56139(19) 0.76039(19) 0.0602(12) Uani 1 1 d . . . . .
H50 H 0.743884 0.572716 0.805133 0.072 Uiso 1 1 calc R U . . .
C51 C 0.7214(3) 0.5042(2) 0.7295(2) 0.0847(18) Uani 1 1 d . . . . .
H51 H 0.706020 0.466362 0.748624 0.102 Uiso 1 1 calc R U . . .
C52 C 0.7110(3) 0.4561(2) 0.6146(2) 0.117(3) Uani 1 1 d . . . . .
H52A H 0.738703 0.457479 0.584976 0.176 Uiso 1 1 calc R U . . .
H52B H 0.670753 0.463316 0.589219 0.176 Uiso 1 1 calc R U . . .
H52C H 0.713418 0.411828 0.636383 0.176 Uiso 1 1 calc R U . . .
C53 C 0.82889(15) 0.68336(15) 0.54600(16) 0.0329(8) Uani 1 1 d . . . . .
C54 C 0.82592(19) 0.66560(19) 0.42561(18) 0.0542(11) Uani 1 1 d . . . . .
H54A H 0.784952 0.678401 0.406983 0.081 Uiso 1 1 calc R U . . .
H54B H 0.828493 0.616297 0.431557 0.081 Uiso 1 1 calc R U . . .
H54C H 0.851107 0.679713 0.395638 0.081 Uiso 1 1 calc R U . . .
C55 C 0.88131(17) 0.75554(17) 0.4976(2) 0.0480(10) Uani 1 1 d . . . . .
H55 H 0.898408 0.776040 0.464689 0.058 Uiso 1 1 calc R U . . .
C56 C 0.88779(17) 0.77655(18) 0.5592(2) 0.0471(10) Uani 1 1 d . . . . .
H56 H 0.910297 0.814260 0.578960 0.056 Uiso 1 1 calc R U . . .
C57 C 0.92973(16) 0.21770(16) 0.56138(16) 0.0362(8) Uani 1 1 d . . . . .
C58 C 0.91084(18) 0.17451(16) 0.60517(17) 0.0410(9) Uani 1 1 d . . . . .
C59 C 0.9264(2) 0.18315(18) 0.67265(18) 0.0590(12) Uani 1 1 d . . . . .
H59 H 0.912668 0.153388 0.702046 0.071 Uiso 1 1 calc R U . . .
C60 C 0.9634(2) 0.23775(19) 0.69531(18) 0.0670(14) Uani 1 1 d . . . . .
H60 H 0.975128 0.244514 0.741452 0.080 Uiso 1 1 calc R U . . .
C61 C 0.9838(2) 0.28254(18) 0.65409(17) 0.0533(11) Uani 1 1 d . . . . .
H61 H 1.008751 0.319457 0.671046 0.064 Uiso 1 1 calc R U . . .
C62 C 0.96652(17) 0.27145(15) 0.58746(16) 0.0357(8) Uani 1 1 d . . . . .
C63 C 1.01503(16) 0.36699(15) 0.53375(18) 0.0391(9) Uani 1 1 d . . . . .
H63 H 1.034300 0.392859 0.570605 0.047 Uiso 1 1 calc R U . . .
C64 C 1.01458(16) 0.37977(15) 0.47070(18) 0.0403(9) Uani 1 1 d . . . . .
H64 H 1.033544 0.416438 0.453927 0.048 Uiso 1 1 calc R U . . .
C65 C 0.9716(2) 0.32411(18) 0.36262(17) 0.0551(12) Uani 1 1 d . . . . .
H65A H 1.008566 0.310805 0.350370 0.083 Uiso 1 1 calc R U . . .
H65B H 0.958838 0.368267 0.343020 0.083 Uiso 1 1 calc R U . . .
H65C H 0.941170 0.290079 0.346476 0.083 Uiso 1 1 calc R U . . .
C66 C 0.96007(16) 0.28407(15) 0.47264(16) 0.0328(8) Uani 1 1 d . . . . .
C67 C 0.84610(17) 0.06695(17) 0.5876(2) 0.0469(10) Uani 1 1 d . . . . .
H67 H 0.843272 0.055008 0.631058 0.056 Uiso 1 1 calc R U . . .
C68 C 0.82259(19) 0.03424(19) 0.5327(2) 0.0536(11) Uani 1 1 d . . . . .
H68 H 0.799394 -0.005826 0.529546 0.064 Uiso 1 1 calc R U . . .
C69 C 0.87095(16) 0.12419(16) 0.50195(17) 0.0360(8) Uani 1 1 d . . . . .
C70 C 0.8233(2) 0.0458(2) 0.4124(2) 0.0708(14) Uani 1 1 d . . . . .
H70A H 0.796037 0.077980 0.385776 0.106 Uiso 1 1 calc R U . . .
H70B H 0.804626 0.001100 0.410667 0.106 Uiso 1 1 calc R U . . .
H70C H 0.859395 0.042610 0.395056 0.106 Uiso 1 1 calc R U . . .
C71 C 0.83516(17) 0.24821(16) 0.43501(17) 0.0386(9) Uani 1 1 d . . . . .
C72 C 0.7983(2) 0.3007(2) 0.5283(2) 0.0614(12) Uani 1 1 d . . . . .
H72A H 0.770393 0.272165 0.545404 0.092 Uiso 1 1 calc R U . . .
H72B H 0.788291 0.348591 0.532499 0.092 Uiso 1 1 calc R U . . .
H72C H 0.838433 0.292248 0.553473 0.092 Uiso 1 1 calc R U . . .
C73 C 0.7584(2) 0.2787(2) 0.3531(3) 0.0668(13) Uani 1 1 d . . . . .
H73 H 0.733908 0.283446 0.310509 0.080 Uiso 1 1 calc R U . . .
C74 C 0.8449(2) 0.20518(19) 0.33213(19) 0.0505(10) Uani 1 1 d . . . . .
C75 C 0.8277(3) 0.1881(2) 0.2644(2) 0.0788(16) Uani 1 1 d . . . . .
H75 H 0.792020 0.203810 0.237125 0.095 Uiso 1 1 calc R U . . .
C76 C 0.8677(3) 0.1462(3) 0.2411(2) 0.0866(18) Uani 1 1 d . . . . .
H76 H 0.859322 0.134543 0.195793 0.104 Uiso 1 1 calc R U . . .
C77 C 0.9185(3) 0.1210(2) 0.2805(2) 0.0714(15) Uani 1 1 d . . . . .
H77 H 0.944425 0.092738 0.262701 0.086 Uiso 1 1 calc R U . . .
C78 C 0.93104(19) 0.13780(18) 0.34684(19) 0.0460(10) Uani 1 1 d . . . . .
C79 C 0.89475(18) 0.18065(16) 0.37319(17) 0.0413(9) Uani 1 1 d . . . . .
C80 C 1.0407(2) 0.10816(19) 0.5688(2) 0.0589(12) Uani 1 1 d . . . . .
H80A H 1.083855 0.105976 0.581737 0.088 Uiso 1 1 calc R U . . .
H80B H 1.023528 0.070153 0.588704 0.088 Uiso 1 1 calc R U . . .
H80C H 1.026914 0.151038 0.584080 0.088 Uiso 1 1 calc R U . . .
C81 C 1.0510(2) 0.06210(19) 0.4598(3) 0.0665(14) Uani 1 1 d . . . . .
H81 H 1.084118 0.033852 0.475694 0.080 Uiso 1 1 calc R U . . .
C82 C 1.0228(2) 0.06888(19) 0.3970(3) 0.0649(13) Uani 1 1 d . . . . .
H82 H 1.031991 0.046563 0.359889 0.078 Uiso 1 1 calc R U . . .
C83 C 0.97673(16) 0.13696(15) 0.45888(18) 0.0370(9) Uani 1 1 d . . . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C7 77.96(14) . . ?
C1 Fe1 C11 78.01(14) . . ?
C1 Fe1 C15 100.24(13) . . ?
C1 Fe1 C25 104.19(13) . . ?
C7 Fe1 C11 155.84(14) . . ?
C7 Fe1 C15 97.12(12) . . ?
C15 Fe1 C11 89.49(13) . . ?
C19 Fe1 C1 175.17(14) . . ?
C19 Fe1 C7 106.66(14) . . ?
C19 Fe1 C11 97.43(14) . . ?
C19 Fe1 C15 78.00(13) . . ?
C19 Fe1 C25 77.70(13) . . ?
C25 Fe1 C7 87.40(12) . . ?
C25 Fe1 C11 96.14(13) . . ?
C25 Fe1 C15 155.56(14) . . ?
C29 Fe2 C37 77.80(14) . . ?
C29 Fe2 C41 77.61(14) . . ?
C29 Fe2 C49 107.68(14) . . ?
C29 Fe2 C53 97.43(14) . . ?
C41 Fe2 C37 155.38(13) . . ?
C41 Fe2 C53 92.52(13) . . ?
C43 Fe2 C29 174.97(14) . . ?
C43 Fe2 C37 102.94(13) . . ?
C43 Fe2 C41 101.66(13) . . ?
C43 Fe2 C49 77.22(13) . . ?
C43 Fe2 C53 77.61(13) . . ?
C49 Fe2 C37 97.34(15) . . ?
C49 Fe2 C41 88.94(14) . . ?
C49 Fe2 C53 154.56(14) . . ?
C53 Fe2 C37 91.84(13) . . ?
C57 Fe3 C66 77.86(14) . . ?
C57 Fe3 C69 77.83(14) . . ?
C57 Fe3 C71 103.91(14) . . ?
C57 Fe3 C83 101.00(15) . . ?
C69 Fe3 C66 155.69(14) . . ?
C69 Fe3 C71 91.74(14) . . ?
C69 Fe3 C83 89.56(13) . . ?
C71 Fe3 C66 93.99(14) . . ?
C79 Fe3 C57 178.61(16) . . ?
C79 Fe3 C66 101.92(14) . . ?
C79 Fe3 C69 102.39(14) . . ?
C79 Fe3 C71 77.47(16) . . ?
C79 Fe3 C83 77.64(16) . . ?
C83 Fe3 C66 95.13(13) . . ?
C83 Fe3 C71 154.77(15) . . ?
F1 P1 F3 90.03(14) . . ?
F1 P1 F4 176.9(2) . . ?
F1 P1 F5 89.11(19) . . ?
F1 P1 F6 90.67(14) . . ?
F2 P1 F1 93.8(2) . . ?
F2 P1 F3 89.66(13) . . ?
F2 P1 F4 89.27(19) . . ?
F2 P1 F5 177.1(2) . . ?
F2 P1 F6 90.98(15) . . ?
F3 P1 F6 179.02(15) . . ?
F4 P1 F3 89.68(13) . . ?
F4 P1 F6 89.58(13) . . ?
F5 P1 F3 90.01(14) . . ?
F5 P1 F4 87.81(18) . . ?
F5 P1 F6 89.31(15) . . ?
F7 P2 F10 178.23(13) . . ?
F7 P2 F11 89.08(13) . . ?
F7 P2 F12 89.65(13) . . ?
F8 P2 F7 91.03(14) . . ?
F8 P2 F10 90.19(15) . . ?
F8 P2 F11 179.34(13) . . ?
F8 P2 F12 90.02(13) . . ?
F9 P2 F7 90.59(12) . . ?
F9 P2 F8 90.45(13) . . ?
F9 P2 F10 90.69(13) . . ?
F9 P2 F11 90.20(13) . . ?
F9 P2 F12 179.47(15) . . ?
F10 P2 F11 89.69(14) . . ?
F12 P2 F10 89.06(13) . . ?
F12 P2 F11 89.33(12) . . ?
F13 P3 F14 93.47(18) . . ?
F13 P3 F16 177.51(18) . . ?
F13 P3 F17 87.82(19) . . ?
F13 P3 F18 88.76(14) . . ?
F14 P3 F18 90.95(13) . . ?
F15 P3 F13 90.65(15) . . ?
F15 P3 F14 90.15(15) . . ?
F15 P3 F16 91.44(15) . . ?
F15 P3 F17 89.57(16) . . ?
F15 P3 F18 178.78(15) . . ?
F16 P3 F14 87.88(15) . . ?
F16 P3 F18 89.13(15) . . ?
F17 P3 F14 178.69(16) . . ?
F17 P3 F16 90.85(17) . . ?
F17 P3 F18 89.33(15) . . ?
C11 N1 C2 115.7(3) . . ?
C12 N1 C2 133.3(3) . . ?
C12 N1 C11 111.0(3) . . ?
C11 N2 C13 111.0(3) . . ?
C11 N2 C14 125.5(3) . . ?
C13 N2 C14 123.5(3) . . ?
C7 N3 C6 115.2(3) . . ?
C7 N3 C8 110.2(3) . . ?
C8 N3 C6 134.2(3) . . ?
C7 N4 C9 111.5(3) . . ?
C7 N4 C10 125.3(3) . . ?
C9 N4 C10 123.2(3) . . ?
C15 N5 C16 125.9(3) . . ?
C15 N5 C17 111.4(3) . . ?
C17 N5 C16 122.7(3) . . ?
C15 N6 C18 111.7(3) . . ?
C15 N6 C20 115.2(3) . . ?
C18 N6 C20 133.0(3) . . ?
C25 N7 C24 114.7(3) . . ?
C25 N7 C27 112.0(3) . . ?
C27 N7 C24 133.1(3) . . ?
C25 N8 C26 110.3(3) . . ?
C25 N8 C28 125.7(3) . . ?
C26 N8 C28 123.9(3) . . ?
C49 N9 C48 114.3(3) . . ?
C50 N9 C48 132.4(3) . . ?
C50 N9 C49 112.7(3) . . ?
C49 N10 C51 112.2(3) . . ?
C49 N10 C52 122.8(3) . . ?
C51 N10 C52 124.8(3) . . ?
C53 N11 C44 115.3(3) . . ?
C56 N11 C44 132.9(3) . . ?
C56 N11 C53 111.8(3) . . ?
C53 N12 C54 126.5(3) . . ?
C53 N12 C55 110.4(3) . . ?
C55 N12 C54 122.9(3) . . ?
C35 N13 C34 133.4(3) . . ?
C37 N13 C34 115.4(3) . . ?
C37 N13 C35 111.2(3) . . ?
C36 N14 C38 124.1(3) . . ?
C37 N14 C36 111.1(3) . . ?
C37 N14 C38 124.6(3) . . ?
C39 N15 C30 133.0(3) . . ?
C39 N15 C41 112.2(3) . . ?
C41 N15 C30 114.7(3) . . ?
C40 N16 C42 125.0(3) . . ?
C41 N16 C40 110.3(3) . . ?
C41 N16 C42 124.6(3) . . ?
C63 N17 C62 132.6(3) . . ?
C66 N17 C62 115.7(3) . . ?
C66 N17 C63 111.7(3) . . ?
C64 N18 C65 123.1(3) . . ?
C66 N18 C64 112.2(3) . . ?
C66 N18 C65 124.7(3) . . ?
C67 N19 C58 132.9(3) . . ?
C69 N19 C58 115.1(3) . . ?
C69 N19 C67 112.0(3) . . ?
C68 N20 C70 123.7(3) . . ?
C69 N20 C68 110.4(3) . . ?
C69 N20 C70 125.8(3) . . ?
C71 N21 C73 110.8(4) . . ?
C71 N21 C74 115.3(3) . . ?
C73 N21 C74 133.7(4) . . ?
C03G N22 C72 122.5(4) . . ?
C71 N22 C03G 111.3(4) . . ?
C71 N22 C72 126.1(3) . . ?
C82 N23 C78 132.8(4) . . ?
C83 N23 C78 114.8(3) . . ?
C83 N23 C82 112.1(4) . . ?
C81 N24 C80 122.7(4) . . ?
C83 N24 C80 127.0(3) . . ?
C83 N24 C81 110.3(4) . . ?
C2 C1 Fe1 121.1(2) . . ?
C2 C1 C6 118.0(3) . . ?
C6 C1 Fe1 120.8(3) . . ?
C1 C2 N1 109.7(3) . . ?
C1 C2 C3 122.6(3) . . ?
C3 C2 N1 127.7(4) . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 116.9(4) . . ?
C4 C3 H3 121.6 . . ?
N22 C03G H03G 126.6 . . ?
C73 C03G N22 106.8(4) . . ?
C73 C03G H03G 126.6 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.8(4) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.3(4) . . ?
C6 C5 H5 121.3 . . ?
C1 C6 N3 109.3(3) . . ?
C5 C6 N3 128.3(3) . . ?
C5 C6 C1 122.4(4) . . ?
N3 C7 Fe1 116.6(2) . . ?
N4 C7 Fe1 138.6(2) . . ?
N4 C7 N3 104.6(3) . . ?
N3 C8 H8 126.6 . . ?
C9 C8 N3 106.7(3) . . ?
C9 C8 H8 126.6 . . ?
N4 C9 H9 126.5 . . ?
C8 C9 N4 107.0(3) . . ?
C8 C9 H9 126.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 Fe1 115.4(2) . . ?
N2 C11 Fe1 141.4(3) . . ?
N2 C11 N1 103.1(3) . . ?
N1 C12 H12 126.6 . . ?
C13 C12 N1 106.9(4) . . ?
C13 C12 H12 126.6 . . ?
N2 C13 H13 126.0 . . ?
C12 C13 N2 108.0(3) . . ?
C12 C13 H13 126.0 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 Fe1 140.7(2) . . ?
N5 C15 N6 103.0(3) . . ?
N6 C15 Fe1 116.1(2) . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 H17 126.1 . . ?
C18 C17 N5 107.7(3) . . ?
C18 C17 H17 126.1 . . ?
N6 C18 H18 126.9 . . ?
C17 C18 N6 106.1(3) . . ?
C17 C18 H18 126.9 . . ?
C20 C19 Fe1 120.9(3) . . ?
C20 C19 C24 118.2(3) . . ?
C24 C19 Fe1 120.7(2) . . ?
C19 C20 N6 109.7(3) . . ?
C19 C20 C21 122.1(3) . . ?
C21 C20 N6 128.2(3) . . ?
C20 C21 H21 121.2 . . ?
C20 C21 C22 117.6(3) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 118.6 . . ?
C23 C22 C21 122.8(4) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 H23 121.5 . . ?
C22 C23 C24 116.9(3) . . ?
C24 C23 H23 121.5 . . ?
C19 C24 N7 109.5(3) . . ?
C19 C24 C23 122.3(3) . . ?
C23 C24 N7 128.2(3) . . ?
N7 C25 Fe1 117.2(2) . . ?
N8 C25 Fe1 138.8(2) . . ?
N8 C25 N7 104.0(3) . . ?
N8 C26 H26 125.8 . . ?
C27 C26 N8 108.5(3) . . ?
C27 C26 H26 125.8 . . ?
N7 C27 H27 127.4 . . ?
C26 C27 N7 105.2(3) . . ?
C26 C27 H27 127.4 . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
N8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Fe2 120.5(3) . . ?
C34 C29 Fe2 121.3(3) . . ?
C34 C29 C30 117.6(3) . . ?
C29 C30 N15 109.6(3) . . ?
C29 C30 C31 122.6(3) . . ?
C31 C30 N15 127.6(3) . . ?
C30 C31 H31 121.6 . . ?
C30 C31 C32 116.8(4) . . ?
C32 C31 H31 121.6 . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.2(3) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 H33 121.9 . . ?
C34 C33 C32 116.3(4) . . ?
C34 C33 H33 121.9 . . ?
C29 C34 N13 109.5(3) . . ?
C29 C34 C33 123.5(4) . . ?
C33 C34 N13 126.8(3) . . ?
N13 C35 H35 127.3 . . ?
C36 C35 N13 105.4(4) . . ?
C36 C35 H35 127.3 . . ?
N14 C36 H36 125.7 . . ?
C35 C36 N14 108.6(4) . . ?
C35 C36 H36 125.7 . . ?
N13 C37 Fe2 115.7(2) . . ?
N14 C37 Fe2 140.6(3) . . ?
N14 C37 N13 103.6(3) . . ?
N14 C38 H38A 109.5 . . ?
N14 C38 H38B 109.5 . . ?
N14 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N15 C39 H39 126.9 . . ?
C40 C39 N15 106.1(3) . . ?
C40 C39 H39 126.9 . . ?
N16 C40 H40 125.9 . . ?
C39 C40 N16 108.2(3) . . ?
C39 C40 H40 125.9 . . ?
N15 C41 Fe2 117.1(2) . . ?
N16 C41 Fe2 139.7(2) . . ?
N16 C41 N15 103.2(3) . . ?
N16 C42 H42A 109.5 . . ?
N16 C42 H42B 109.5 . . ?
N16 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 Fe2 121.3(2) . . ?
C44 C43 C48 117.7(3) . . ?
C48 C43 Fe2 120.8(2) . . ?
C43 C44 N11 109.2(3) . . ?
C45 C44 N11 128.0(3) . . ?
C45 C44 C43 122.7(3) . . ?
C44 C45 H45 121.2 . . ?
C44 C45 C46 117.6(3) . . ?
C46 C45 H45 121.2 . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C47 122.7(3) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 H47 121.2 . . ?
C48 C47 C46 117.5(3) . . ?
C48 C47 H47 121.2 . . ?
C43 C48 N9 109.4(3) . . ?
C47 C48 N9 128.6(3) . . ?
C47 C48 C43 121.7(3) . . ?
N9 C49 Fe2 118.2(2) . . ?
N10 C49 Fe2 139.6(3) . . ?
N10 C49 N9 101.9(3) . . ?
N9 C50 H50 127.2 . . ?
C51 C50 N9 105.6(3) . . ?
C51 C50 H50 127.2 . . ?
N10 C51 H51 126.2 . . ?
C50 C51 N10 107.6(4) . . ?
C50 C51 H51 126.2 . . ?
N10 C52 H52A 109.5 . . ?
N10 C52 H52B 109.5 . . ?
N10 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N11 C53 Fe2 116.5(2) . . ?
N12 C53 Fe2 140.3(3) . . ?
N12 C53 N11 103.2(3) . . ?
N12 C54 H54A 109.5 . . ?
N12 C54 H54B 109.5 . . ?
N12 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N12 C55 H55 125.7 . . ?
C56 C55 N12 108.5(3) . . ?
C56 C55 H55 125.7 . . ?
N11 C56 H56 127.0 . . ?
C55 C56 N11 106.0(3) . . ?
C55 C56 H56 127.0 . . ?
C58 C57 Fe3 121.1(3) . . ?
C58 C57 C62 117.6(3) . . ?
C62 C57 Fe3 121.0(2) . . ?
C57 C58 N19 108.8(3) . . ?
C57 C58 C59 122.7(3) . . ?
C59 C58 N19 128.4(3) . . ?
C58 C59 H59 121.7 . . ?
C58 C59 C60 116.6(4) . . ?
C60 C59 H59 121.7 . . ?
C59 C60 H60 118.3 . . ?
C61 C60 C59 123.4(4) . . ?
C61 C60 H60 118.3 . . ?
C60 C61 H61 121.4 . . ?
C62 C61 C60 117.3(4) . . ?
C62 C61 H61 121.4 . . ?
C57 C62 N17 109.2(3) . . ?
C61 C62 N17 128.4(3) . . ?
C61 C62 C57 122.4(3) . . ?
N17 C63 H63 126.6 . . ?
C64 C63 N17 106.7(3) . . ?
C64 C63 H63 126.6 . . ?
N18 C64 H64 126.6 . . ?
C63 C64 N18 106.7(3) . . ?
C63 C64 H64 126.6 . . ?
N18 C65 H65A 109.5 . . ?
N18 C65 H65B 109.5 . . ?
N18 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N17 C66 Fe3 116.1(2) . . ?
N18 C66 Fe3 141.2(2) . . ?
N18 C66 N17 102.7(3) . . ?
N19 C67 H67 127.0 . . ?
C68 C67 N19 106.1(3) . . ?
C68 C67 H67 127.0 . . ?
N20 C68 H68 126.0 . . ?
C67 C68 N20 107.9(3) . . ?
C67 C68 H68 126.0 . . ?
N19 C69 Fe3 117.0(2) . . ?
N20 C69 Fe3 139.4(3) . . ?
N20 C69 N19 103.6(3) . . ?
N20 C70 H70A 109.5 . . ?
N20 C70 H70B 109.5 . . ?
N20 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N21 C71 Fe3 116.4(3) . . ?
N22 C71 Fe3 139.1(3) . . ?
N22 C71 N21 104.5(3) . . ?
N22 C72 H72A 109.5 . . ?
N22 C72 H72B 109.5 . . ?
N22 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N21 C73 H73 126.7 . . ?
C03G C73 N21 106.6(4) . . ?
C03G C73 H73 126.7 . . ?
N21 C74 C75 126.4(4) . . ?
C79 C74 N21 109.6(3) . . ?
C79 C74 C75 123.8(4) . . ?
C74 C75 H75 122.8 . . ?
C76 C75 C74 114.4(5) . . ?
C76 C75 H75 122.8 . . ?
C75 C76 H76 118.2 . . ?
C77 C76 C75 123.5(5) . . ?
C77 C76 H76 118.2 . . ?
C76 C77 H77 120.7 . . ?
C76 C77 C78 118.6(5) . . ?
C78 C77 H77 120.7 . . ?
C77 C78 N23 128.3(4) . . ?
C79 C78 N23 110.2(3) . . ?
C79 C78 C77 121.5(4) . . ?
C74 C79 Fe3 121.2(3) . . ?
C74 C79 C78 118.1(4) . . ?
C78 C79 Fe3 120.5(3) . . ?
N24 C80 H80A 109.5 . . ?
N24 C80 H80B 109.5 . . ?
N24 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N24 C81 H81 126.2 . . ?
C82 C81 N24 107.6(4) . . ?
C82 C81 H81 126.2 . . ?
N23 C82 H82 126.8 . . ?
C81 C82 N23 106.3(4) . . ?
C81 C82 H82 126.8 . . ?
N23 C83 Fe3 116.8(3) . . ?
N24 C83 Fe3 139.5(3) . . ?
N24 C83 N23 103.7(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 C1 1.945(3) . ?
Fe1 C7 1.976(3) . ?
Fe1 C11 2.008(3) . ?
Fe1 C15 1.991(3) . ?
Fe1 C19 1.944(3) . ?
Fe1 C25 1.974(3) . ?
Fe2 C29 1.953(3) . ?
Fe2 C37 2.003(4) . ?
Fe2 C41 1.973(3) . ?
Fe2 C43 1.949(3) . ?
Fe2 C49 1.962(3) . ?
Fe2 C53 1.996(3) . ?
Fe3 C57 1.948(3) . ?
Fe3 C66 2.001(3) . ?
Fe3 C69 1.974(3) . ?
Fe3 C71 1.995(4) . ?
Fe3 C79 1.947(3) . ?
Fe3 C83 1.992(4) . ?
P1 F1 1.555(3) . ?
P1 F2 1.546(3) . ?
P1 F3 1.588(2) . ?
P1 F4 1.586(3) . ?
P1 F5 1.581(3) . ?
P1 F6 1.595(2) . ?
P2 F7 1.603(2) . ?
P2 F8 1.590(2) . ?
P2 F9 1.581(2) . ?
P2 F10 1.605(2) . ?
P2 F11 1.605(2) . ?
P2 F12 1.605(2) . ?
P3 F13 1.567(2) . ?
P3 F14 1.582(2) . ?
P3 F15 1.562(2) . ?
P3 F16 1.581(2) . ?
P3 F17 1.579(3) . ?
P3 F18 1.584(2) . ?
N1 C2 1.425(4) . ?
N1 C11 1.379(4) . ?
N1 C12 1.374(5) . ?
N2 C11 1.355(4) . ?
N2 C13 1.376(5) . ?
N2 C14 1.470(5) . ?
N3 C6 1.415(4) . ?
N3 C7 1.385(4) . ?
N3 C8 1.392(4) . ?
N4 C7 1.329(4) . ?
N4 C9 1.399(4) . ?
N4 C10 1.460(4) . ?
N5 C15 1.357(4) . ?
N5 C16 1.461(4) . ?
N5 C17 1.387(4) . ?
N6 C15 1.377(4) . ?
N6 C18 1.388(4) . ?
N6 C20 1.425(4) . ?
N7 C24 1.425(4) . ?
N7 C25 1.369(4) . ?
N7 C27 1.377(4) . ?
N8 C25 1.353(4) . ?
N8 C26 1.380(4) . ?
N8 C28 1.446(4) . ?
N9 C48 1.406(4) . ?
N9 C49 1.381(4) . ?
N9 C50 1.375(4) . ?
N10 C49 1.353(4) . ?
N10 C51 1.379(5) . ?
N10 C52 1.480(5) . ?
N11 C44 1.428(4) . ?
N11 C53 1.376(4) . ?
N11 C56 1.366(4) . ?
N12 C53 1.354(4) . ?
N12 C54 1.462(4) . ?
N12 C55 1.377(4) . ?
N13 C34 1.429(4) . ?
N13 C35 1.391(5) . ?
N13 C37 1.385(4) . ?
N14 C36 1.380(5) . ?
N14 C37 1.342(4) . ?
N14 C38 1.464(4) . ?
N15 C30 1.422(4) . ?
N15 C39 1.369(4) . ?
N15 C41 1.373(4) . ?
N16 C40 1.385(4) . ?
N16 C41 1.367(4) . ?
N16 C42 1.458(4) . ?
N17 C62 1.422(4) . ?
N17 C63 1.382(4) . ?
N17 C66 1.381(4) . ?
N18 C64 1.395(4) . ?
N18 C65 1.460(4) . ?
N18 C66 1.348(4) . ?
N19 C58 1.434(4) . ?
N19 C67 1.380(4) . ?
N19 C69 1.373(4) . ?
N20 C68 1.404(4) . ?
N20 C69 1.349(4) . ?
N20 C70 1.450(5) . ?
N21 C71 1.368(4) . ?
N21 C73 1.389(5) . ?
N21 C74 1.420(5) . ?
N22 C03G 1.385(5) . ?
N22 C71 1.354(4) . ?
N22 C72 1.454(5) . ?
N23 C78 1.414(5) . ?
N23 C82 1.373(5) . ?
N23 C83 1.372(4) . ?
N24 C80 1.450(5) . ?
N24 C81 1.400(5) . ?
N24 C83 1.359(5) . ?
C1 C2 1.378(5) . ?
C1 C6 1.391(4) . ?
C2 C3 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(6) . ?
C03G H03G 0.9500 . ?
C03G C73 1.354(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.338(5) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.318(6) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.330(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 C24 1.383(4) . ?
C20 C21 1.384(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.346(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.378(5) . ?
C29 C34 1.373(5) . ?
C30 C31 1.388(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.333(5) . ?
C36 H36 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.334(5) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.384(4) . ?
C43 C48 1.397(4) . ?
C44 C45 1.379(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.337(5) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.326(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(4) . ?
C57 C62 1.396(5) . ?
C58 C59 1.384(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.394(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.376(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.333(5) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C68 1.324(5) . ?
C68 H68 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 0.9500 . ?
C74 C75 1.421(6) . ?
C74 C79 1.373(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.403(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(5) . ?
C78 C79 1.384(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 0.9500 . ?
C81 C82 1.338(6) . ?
C82 H82 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C1 C2 N1 0.7(4) . . . . ?
Fe1 C1 C2 C3 -178.3(3) . . . . ?
Fe1 C1 C6 N3 -2.1(4) . . . . ?
Fe1 C1 C6 C5 178.2(3) . . . . ?
Fe1 C19 C20 N6 2.5(4) . . . . ?
Fe1 C19 C20 C21 -176.6(3) . . . . ?
Fe1 C19 C24 N7 -2.6(4) . . . . ?
Fe1 C19 C24 C23 177.2(3) . . . . ?
Fe2 C29 C30 N15 6.7(4) . . . . ?
Fe2 C29 C30 C31 -170.1(3) . . . . ?
Fe2 C29 C34 N13 -5.5(4) . . . . ?
Fe2 C29 C34 C33 170.0(3) . . . . ?
Fe2 C43 C44 N11 1.9(4) . . . . ?
Fe2 C43 C44 C45 -176.9(3) . . . . ?
Fe2 C43 C48 N9 0.8(4) . . . . ?
Fe2 C43 C48 C47 175.8(3) . . . . ?
Fe3 C57 C58 N19 -3.2(4) . . . . ?
Fe3 C57 C58 C59 175.5(3) . . . . ?
Fe3 C57 C62 N17 3.9(4) . . . . ?
Fe3 C57 C62 C61 -175.2(3) . . . . ?
N1 C2 C3 C4 -179.6(3) . . . . ?
N1 C12 C13 N2 0.7(5) . . . . ?
N3 C8 C9 N4 0.6(4) . . . . ?
N5 C17 C18 N6 0.3(4) . . . . ?
N6 C20 C21 C22 -179.1(4) . . . . ?
N8 C26 C27 N7 -0.4(5) . . . . ?
N9 C50 C51 N10 -1.6(6) . . . . ?
N11 C44 C45 C46 -177.3(3) . . . . ?
N12 C55 C56 N11 -0.5(4) . . . . ?
N13 C35 C36 N14 -0.4(5) . . . . ?
N15 C30 C31 C32 -177.1(4) . . . . ?
N15 C39 C40 N16 -0.2(4) . . . . ?
N17 C63 C64 N18 0.2(4) . . . . ?
N19 C58 C59 C60 177.6(4) . . . . ?
N19 C67 C68 N20 0.3(4) . . . . ?
N21 C74 C75 C76 -178.0(4) . . . . ?
N21 C74 C79 Fe3 1.5(4) . . . . ?
N21 C74 C79 C78 176.9(3) . . . . ?
N22 C03G C73 N21 0.2(5) . . . . ?
N23 C78 C79 Fe3 -1.1(4) . . . . ?
N23 C78 C79 C74 -176.5(3) . . . . ?
N24 C81 C82 N23 0.0(4) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 N1 C11 Fe1 -3.7(4) . . . . ?
C2 N1 C11 N2 179.6(3) . . . . ?
C2 N1 C12 C13 -179.9(4) . . . . ?
C2 C1 C6 N3 179.6(3) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C03G N22 C71 Fe3 -177.4(3) . . . . ?
C03G N22 C71 N21 0.6(4) . . . . ?
C4 C5 C6 N3 -178.7(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C6 N3 C7 Fe1 1.0(3) . . . . ?
C6 N3 C7 N4 -174.6(3) . . . . ?
C6 N3 C8 C9 172.1(3) . . . . ?
C6 C1 C2 N1 179.0(3) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C7 N3 C6 C1 0.6(4) . . . . ?
C7 N3 C6 C5 -179.8(3) . . . . ?
C7 N3 C8 C9 0.3(4) . . . . ?
C7 N4 C9 C8 -1.3(4) . . . . ?
C8 N3 C6 C1 -170.9(3) . . . . ?
C8 N3 C6 C5 8.7(6) . . . . ?
C8 N3 C7 Fe1 174.6(2) . . . . ?
C8 N3 C7 N4 -1.1(3) . . . . ?
C9 N4 C7 Fe1 -172.7(3) . . . . ?
C9 N4 C7 N3 1.5(3) . . . . ?
C10 N4 C7 Fe1 3.8(5) . . . . ?
C10 N4 C7 N3 178.0(3) . . . . ?
C10 N4 C9 C8 -177.9(3) . . . . ?
C11 N1 C2 C1 2.0(4) . . . . ?
C11 N1 C2 C3 -179.1(3) . . . . ?
C11 N1 C12 C13 -0.4(4) . . . . ?
C11 N2 C13 C12 -0.8(5) . . . . ?
C12 N1 C2 C1 -178.6(4) . . . . ?
C12 N1 C2 C3 0.3(6) . . . . ?
C12 N1 C11 Fe1 176.7(2) . . . . ?
C12 N1 C11 N2 0.0(4) . . . . ?
C13 N2 C11 Fe1 -174.8(3) . . . . ?
C13 N2 C11 N1 0.5(4) . . . . ?
C14 N2 C11 Fe1 6.3(6) . . . . ?
C14 N2 C11 N1 -178.5(3) . . . . ?
C14 N2 C13 C12 178.2(3) . . . . ?
C15 N5 C17 C18 -0.7(4) . . . . ?
C15 N6 C18 C17 0.2(4) . . . . ?
C15 N6 C20 C19 -0.6(4) . . . . ?
C15 N6 C20 C21 178.3(4) . . . . ?
C16 N5 C15 Fe1 4.4(6) . . . . ?
C16 N5 C15 N6 179.8(3) . . . . ?
C16 N5 C17 C18 -179.7(3) . . . . ?
C17 N5 C15 Fe1 -174.6(3) . . . . ?
C17 N5 C15 N6 0.8(4) . . . . ?
C18 N6 C15 Fe1 176.1(2) . . . . ?
C18 N6 C15 N5 -0.6(4) . . . . ?
C18 N6 C20 C19 -177.3(4) . . . . ?
C18 N6 C20 C21 1.6(7) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 N6 C15 Fe1 -1.3(4) . . . . ?
C20 N6 C15 N5 -178.0(3) . . . . ?
C20 N6 C18 C17 177.0(4) . . . . ?
C20 C19 C24 N7 -178.8(3) . . . . ?
C20 C19 C24 C23 0.9(5) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 N7 178.8(4) . . . . ?
C22 C23 C24 C19 -0.9(6) . . . . ?
C24 N7 C25 Fe1 4.6(4) . . . . ?
C24 N7 C25 N8 -173.7(3) . . . . ?
C24 N7 C27 C26 173.3(4) . . . . ?
C24 C19 C20 N6 178.7(3) . . . . ?
C24 C19 C20 C21 -0.3(5) . . . . ?
C25 N7 C24 C19 -1.3(4) . . . . ?
C25 N7 C24 C23 179.0(4) . . . . ?
C25 N7 C27 C26 -0.6(5) . . . . ?
C25 N8 C26 C27 1.3(5) . . . . ?
C26 N8 C25 Fe1 -179.3(3) . . . . ?
C26 N8 C25 N7 -1.6(4) . . . . ?
C27 N7 C24 C19 -175.1(4) . . . . ?
C27 N7 C24 C23 5.2(7) . . . . ?
C27 N7 C25 Fe1 179.7(3) . . . . ?
C27 N7 C25 N8 1.4(4) . . . . ?
C28 N8 C25 Fe1 -2.9(6) . . . . ?
C28 N8 C25 N7 174.8(3) . . . . ?
C28 N8 C26 C27 -175.2(3) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 N15 C39 C40 -174.8(4) . . . . ?
C30 N15 C41 Fe2 -3.1(4) . . . . ?
C30 N15 C41 N16 175.9(3) . . . . ?
C30 C29 C34 N13 -176.1(3) . . . . ?
C30 C29 C34 C33 -0.6(5) . . . . ?
C30 C31 C32 C33 1.2(6) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C32 C33 C34 N13 175.7(4) . . . . ?
C32 C33 C34 C29 0.9(6) . . . . ?
C34 N13 C35 C36 -177.4(4) . . . . ?
C34 N13 C37 Fe2 -0.6(4) . . . . ?
C34 N13 C37 N14 178.3(3) . . . . ?
C34 C29 C30 N15 177.4(3) . . . . ?
C34 C29 C30 C31 0.6(5) . . . . ?
C35 N13 C34 C29 -178.9(4) . . . . ?
C35 N13 C34 C33 5.7(7) . . . . ?
C35 N13 C37 Fe2 -178.6(3) . . . . ?
C35 N13 C37 N14 0.3(4) . . . . ?
C36 N14 C37 Fe2 177.9(3) . . . . ?
C36 N14 C37 N13 -0.5(4) . . . . ?
C37 N13 C34 C29 3.7(4) . . . . ?
C37 N13 C34 C33 -171.7(4) . . . . ?
C37 N13 C35 C36 0.1(5) . . . . ?
C37 N14 C36 C35 0.6(5) . . . . ?
C38 N14 C36 C35 176.5(4) . . . . ?
C38 N14 C37 Fe2 2.0(6) . . . . ?
C38 N14 C37 N13 -176.4(3) . . . . ?
C39 N15 C30 C29 172.8(4) . . . . ?
C39 N15 C30 C31 -10.6(6) . . . . ?
C39 N15 C41 Fe2 -179.1(2) . . . . ?
C39 N15 C41 N16 -0.1(4) . . . . ?
C40 N16 C41 Fe2 178.6(3) . . . . ?
C40 N16 C41 N15 -0.1(4) . . . . ?
C41 N15 C30 C29 -2.1(4) . . . . ?
C41 N15 C30 C31 174.6(3) . . . . ?
C41 N15 C39 C40 0.2(4) . . . . ?
C41 N16 C40 C39 0.2(4) . . . . ?
C42 N16 C40 C39 177.4(3) . . . . ?
C42 N16 C41 Fe2 1.4(5) . . . . ?
C42 N16 C41 N15 -177.3(3) . . . . ?
C43 C44 C45 C46 1.2(5) . . . . ?
C44 N11 C53 Fe2 -0.9(4) . . . . ?
C44 N11 C53 N12 179.7(3) . . . . ?
C44 N11 C56 C55 -179.7(3) . . . . ?
C44 C43 C48 N9 -175.3(3) . . . . ?
C44 C43 C48 C47 -0.4(5) . . . . ?
C44 C45 C46 C47 -0.6(6) . . . . ?
C45 C46 C47 C48 -0.4(6) . . . . ?
C46 C47 C48 N9 174.8(3) . . . . ?
C46 C47 C48 C43 0.9(5) . . . . ?
C48 N9 C49 Fe2 -2.5(4) . . . . ?
C48 N9 C49 N10 172.1(3) . . . . ?
C48 N9 C50 C51 -169.4(4) . . . . ?
C48 C43 C44 N11 178.0(3) . . . . ?
C48 C43 C44 C45 -0.8(5) . . . . ?
C49 N9 C48 C43 1.0(4) . . . . ?
C49 N9 C48 C47 -173.5(4) . . . . ?
C49 N9 C50 C51 1.2(5) . . . . ?
C49 N10 C51 C50 1.6(6) . . . . ?
C50 N9 C48 C43 171.4(4) . . . . ?
C50 N9 C48 C47 -3.1(7) . . . . ?
C50 N9 C49 Fe2 -174.8(3) . . . . ?
C50 N9 C49 N10 -0.2(5) . . . . ?
C51 N10 C49 Fe2 171.8(4) . . . . ?
C51 N10 C49 N9 -0.9(5) . . . . ?
C52 N10 C49 Fe2 -3.1(8) . . . . ?
C52 N10 C49 N9 -175.7(5) . . . . ?
C52 N10 C51 C50 176.4(5) . . . . ?
C53 N11 C44 C43 -0.6(4) . . . . ?
C53 N11 C44 C45 178.1(3) . . . . ?
C53 N11 C56 C55 0.8(4) . . . . ?
C53 N12 C55 C56 0.0(4) . . . . ?
C54 N12 C53 Fe2 5.9(6) . . . . ?
C54 N12 C53 N11 -174.9(3) . . . . ?
C54 N12 C55 C56 175.5(3) . . . . ?
C55 N12 C53 Fe2 -178.8(3) . . . . ?
C55 N12 C53 N11 0.4(4) . . . . ?
C56 N11 C44 C43 179.9(3) . . . . ?
C56 N11 C44 C45 -1.4(6) . . . . ?
C56 N11 C53 Fe2 178.7(2) . . . . ?
C56 N11 C53 N12 -0.7(4) . . . . ?
C57 C58 C59 C60 -0.9(6) . . . . ?
C58 N19 C67 C68 -177.7(4) . . . . ?
C58 N19 C69 Fe3 -1.5(4) . . . . ?
C58 N19 C69 N20 177.9(3) . . . . ?
C58 C57 C62 N17 178.7(3) . . . . ?
C58 C57 C62 C61 -0.4(5) . . . . ?
C58 C59 C60 C61 0.7(7) . . . . ?
C59 C60 C61 C62 -0.4(7) . . . . ?
C60 C61 C62 N17 -178.7(4) . . . . ?
C60 C61 C62 C57 0.2(6) . . . . ?
C62 N17 C63 C64 -179.3(3) . . . . ?
C62 N17 C66 Fe3 -0.7(4) . . . . ?
C62 N17 C66 N18 179.4(3) . . . . ?
C62 C57 C58 N19 -178.0(3) . . . . ?
C62 C57 C58 C59 0.7(6) . . . . ?
C63 N17 C62 C57 177.3(3) . . . . ?
C63 N17 C62 C61 -3.7(6) . . . . ?
C63 N17 C66 Fe3 180.0(2) . . . . ?
C63 N17 C66 N18 0.1(4) . . . . ?
C64 N18 C66 Fe3 -179.8(3) . . . . ?
C64 N18 C66 N17 0.0(4) . . . . ?
C65 N18 C64 C63 -177.9(3) . . . . ?
C65 N18 C66 Fe3 -2.1(6) . . . . ?
C65 N18 C66 N17 177.8(3) . . . . ?
C66 N17 C62 C57 -1.9(4) . . . . ?
C66 N17 C62 C61 177.2(4) . . . . ?
C66 N17 C63 C64 -0.2(4) . . . . ?
C66 N18 C64 C63 -0.1(4) . . . . ?
C67 N19 C58 C57 -179.6(3) . . . . ?
C67 N19 C58 C59 1.8(6) . . . . ?
C67 N19 C69 Fe3 -179.6(2) . . . . ?
C67 N19 C69 N20 -0.1(4) . . . . ?
C68 N20 C69 Fe3 179.6(3) . . . . ?
C68 N20 C69 N19 0.3(4) . . . . ?
C69 N19 C58 C57 2.9(4) . . . . ?
C69 N19 C58 C59 -175.7(4) . . . . ?
C69 N19 C67 C68 -0.1(4) . . . . ?
C69 N20 C68 C67 -0.4(5) . . . . ?
C70 N20 C68 C67 175.8(4) . . . . ?
C70 N20 C69 Fe3 3.5(6) . . . . ?
C70 N20 C69 N19 -175.8(4) . . . . ?
C71 N21 C73 C03G 0.2(5) . . . . ?
C71 N21 C74 C75 173.3(4) . . . . ?
C71 N21 C74 C79 -2.3(4) . . . . ?
C71 N22 C03G C73 -0.5(5) . . . . ?
C72 N22 C03G C73 -178.0(4) . . . . ?
C72 N22 C71 Fe3 0.0(6) . . . . ?
C72 N22 C71 N21 177.9(3) . . . . ?
C73 N21 C71 Fe3 178.1(3) . . . . ?
C73 N21 C71 N22 -0.5(4) . . . . ?
C73 N21 C74 C75 -1.5(7) . . . . ?
C73 N21 C74 C79 -177.0(4) . . . . ?
C74 N21 C71 Fe3 2.1(4) . . . . ?
C74 N21 C71 N22 -176.4(3) . . . . ?
C74 N21 C73 C03G 175.1(4) . . . . ?
C74 C75 C76 C77 2.4(7) . . . . ?
C75 C74 C79 Fe3 -174.1(3) . . . . ?
C75 C74 C79 C78 1.3(6) . . . . ?
C75 C76 C77 C78 0.0(7) . . . . ?
C76 C77 C78 N23 175.5(4) . . . . ?
C76 C77 C78 C79 -2.1(6) . . . . ?
C77 C78 C79 Fe3 176.9(3) . . . . ?
C77 C78 C79 C74 1.5(5) . . . . ?
C78 N23 C82 C81 -174.1(4) . . . . ?
C78 N23 C83 Fe3 -1.8(4) . . . . ?
C78 N23 C83 N24 175.5(3) . . . . ?
C79 C74 C75 C76 -3.1(6) . . . . ?
C80 N24 C81 C82 178.3(3) . . . . ?
C80 N24 C83 Fe3 -2.0(6) . . . . ?
C80 N24 C83 N23 -178.4(3) . . . . ?
C81 N24 C83 Fe3 175.7(3) . . . . ?
C81 N24 C83 N23 -0.6(4) . . . . ?
C82 N23 C78 C77 -2.5(6) . . . . ?
C82 N23 C78 C79 175.3(4) . . . . ?
C82 N23 C83 Fe3 -176.7(2) . . . . ?
C82 N23 C83 N24 0.6(4) . . . . ?
C83 N23 C78 C77 -176.0(4) . . . . ?
C83 N23 C78 C79 1.8(4) . . . . ?
C83 N23 C82 C81 -0.4(4) . . . . ?
C83 N24 C81 C82 0.4(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.592 -0.649 -0.103 3322.6 106.8 ?
2 0.133 0.192 0.150 0.0 0.0 ?
3 0.133 0.308 0.650 0.0 0.0 ?
4 0.230 0.717 0.200 0.0 0.0 ?
5 0.230 0.725 0.208 0.0 0.0 ?
6 0.230 0.775 0.708 0.0 0.0 ?
7 0.230 0.783 0.700 0.0 0.0 ?
8 0.341 0.117 0.108 0.0 0.0 ?
9 0.341 0.383 0.608 0.0 0.0 ?
10 0.481 0.742 0.392 0.0 0.0 ?
11 0.481 0.758 0.892 0.0 0.0 ?
12 0.519 0.242 0.108 0.0 0.0 ?
13 0.519 0.258 0.608 0.0 0.0 ?
14 0.659 0.617 0.392 0.0 0.0 ?
15 0.659 0.883 0.892 0.0 0.0 ?
16 0.770 0.217 0.300 0.0 0.0 ?
17 0.770 0.225 0.292 0.0 0.0 ?
18 0.770 0.275 0.792 0.0 0.0 ?
19 0.770 0.283 0.800 0.0 0.0 ?
20 0.867 0.692 0.350 0.0 0.0 ?
21 0.867 0.808 0.850 0.0 0.0 ?
