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#$Date: 2022-08-13 00:57:53 +0300 (Sat, 13 Aug 2022) $
#$Revision: 277217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130526.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_7130526
loop_
_publ_author_name
'Najera, Daniel C.'
'Peñas-Defrutos, Marconi N.'
'García-Melchor, Max'
'Fout, Alison R.'
_publ_section_title
;
 γ-Agostic interactions in (MesCCC)Fe--Mes(L) complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03260K
_journal_year                    2022
_chemical_formula_moiety         'C94 H88 Fe2 N10, C7 H16, 1.25[C6H14]'
_chemical_formula_sum            'C101 H104 Fe2 N10'
_chemical_formula_weight         1569.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-05
_audit_creation_method
; 
Olex2 1.5 
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) 
;
_audit_update_record
;
2022-06-06 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.0060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2588(3)
_cell_length_b                   25.6179(5)
_cell_length_c                   23.7754(5)
_cell_measurement_reflns_used    48170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.23
_cell_volume                     9288.1(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_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, 2015a)'
_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_type            'photon counter area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed41q
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         1.889
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       prism
_exptl_crystal_F_000             3328
_exptl_crystal_id                ed41q
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-5 -4 -4) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         17029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0376
_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)+(0.0392P)²+7.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14375
_reflns_number_total             17029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03260k2.cif
_cod_data_source_block           ed41q
_cod_database_code               7130526
_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. 
;
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C3A(H3A), C3B(H3B), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B), C6A(H6A), 
 C6B(H6B), C10A(H10A), C10B(H10B), C11A(H11A), C11B(H11B), C12A(H12A), 
 C12B(H12B), C16A(H16A), C16B(H16B), C17A(H17A), C17B(H17B), C18A(H18A), 
 C18B(H18B), C19A(H19A), C19B(H19B), C24A(H24A), C24B(H24B), C27A(H27A), 
 C27B(H27B), C33A(H33A), C33B(H33B), C36A(H36A), C36B(H36B), C42A(H42A), 
 C42B(H42B), C45A(H45A), C45B(H45B) 
2.c Idealised Me refined as rotating group: 
 C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F), C26A(H26A,H26B,H26C), C26B(H26D, 
 H26E,H26F), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C32A(H32A,H32B,H32C), 
 C32B(H32D,H32E,H32F), C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C38A(H38A, 
 H38B,H38C), C38B(H38D,H38E,H38F), C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F), 
 C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F), C48(H48A,H48B,H48C), C54(H54A,H54B,
 H54C) 
;
_smtbx_masks_special_details
; 
A solvent mask was calculated and 256 electrons were found in a 
volume of 1616Å³ in void per asymmetric unit. This is consistent 
with the presence of 1.25 hexane solvate molecules per asymmetric 
unit which account for 250 electrons per unit cell. 
;
_smtbx_masks_void_probe_radius   1.2
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1A Fe 0.22810(2) 0.70906(2) 0.48430(2) 0.01585(7) Uani 1 1 d . . . . .
Fe1B Fe 0.19016(2) 0.65757(2) 0.28881(2) 0.01544(7) Uani 1 1 d . . . . .
N1A N 0.03825(9) 0.75681(6) 0.48220(6) 0.0178(3) Uani 1 1 d . . . . .
N1B N 0.16874(9) 0.76596(6) 0.22994(6) 0.0172(3) Uani 1 1 d . . . . .
N2A N 0.05353(10) 0.67273(6) 0.49017(6) 0.0192(3) Uani 1 1 d . . . . .
N2B N 0.05290(9) 0.72928(6) 0.26333(6) 0.0161(3) Uani 1 1 d . . . . .
N3A N 0.34019(10) 0.62512(6) 0.51618(7) 0.0187(3) Uani 1 1 d . . . . .
N3B N 0.11346(10) 0.56774(6) 0.33539(6) 0.0182(3) Uani 1 1 d . . . . .
N4A N 0.42885(9) 0.68996(6) 0.50265(6) 0.0170(3) Uani 1 1 d . . . . .
N4B N 0.24572(10) 0.54278(6) 0.31685(6) 0.0187(3) Uani 1 1 d . . . . .
N5 N 0.22015(9) 0.69342(6) 0.40761(7) 0.0174(3) Uani 1 1 d . . . . .
N6 N 0.21162(9) 0.68170(6) 0.36172(7) 0.0171(3) Uani 1 1 d . . . . .
C1A C 0.10121(12) 0.71866(7) 0.48589(7) 0.0178(4) Uani 1 1 d . . . . .
C1B C 0.14275(11) 0.72242(7) 0.25817(7) 0.0164(4) Uani 1 1 d . . . . .
C2A C -0.04624(12) 0.73544(7) 0.48209(7) 0.0189(4) Uani 1 1 d . . . . .
C2B C 0.09811(12) 0.79963(7) 0.21823(7) 0.0181(4) Uani 1 1 d . . . . .
C3A C -0.12778(12) 0.75905(8) 0.47639(8) 0.0228(4) Uani 1 1 d . . . . .
H3A H -0.133634 0.795808 0.472560 0.027 Uiso 1 1 calc R U . . .
C3B C 0.09553(13) 0.84791(7) 0.19229(8) 0.0230(4) Uani 1 1 d . . . . .
H3B H 0.146733 0.863312 0.177868 0.028 Uiso 1 1 calc R U . . .
C4A C -0.20052(12) 0.72649(8) 0.47652(8) 0.0260(4) Uani 1 1 d . . . . .
H4A H -0.257558 0.741202 0.472647 0.031 Uiso 1 1 calc R U . . .
C4B C 0.01467(13) 0.87296(8) 0.18824(8) 0.0260(4) Uani 1 1 d . . . . .
H4B H 0.010180 0.906310 0.170903 0.031 Uiso 1 1 calc R U . . .
C5A C -0.19132(12) 0.67265(8) 0.48224(8) 0.0268(4) Uani 1 1 d . . . . .
H5A H -0.242406 0.651450 0.482267 0.032 Uiso 1 1 calc R U . . .
C5B C -0.05965(13) 0.84966(8) 0.20933(8) 0.0247(4) Uani 1 1 d . . . . .
H5B H -0.113983 0.867710 0.206184 0.030 Uiso 1 1 calc R U . . .
C6A C -0.10946(12) 0.64908(8) 0.48791(8) 0.0245(4) Uani 1 1 d . . . . .
H6A H -0.103610 0.612334 0.491880 0.029 Uiso 1 1 calc R U . . .
C6B C -0.05714(12) 0.80089(7) 0.23483(8) 0.0208(4) Uani 1 1 d . . . . .
H6B H -0.108536 0.785216 0.248675 0.025 Uiso 1 1 calc R U . . .
C7A C -0.03659(12) 0.68150(7) 0.48752(7) 0.0198(4) Uani 1 1 d . . . . .
C7B C 0.02373(12) 0.77596(7) 0.23925(7) 0.0177(4) Uani 1 1 d . . . . .
C8A C 0.19347(12) 0.64121(7) 0.50226(8) 0.0189(4) Uani 1 1 d . . . . .
C8B C 0.07152(12) 0.64892(7) 0.30415(7) 0.0173(4) Uani 1 1 d . . . . .
C9A C 0.10527(12) 0.62718(7) 0.49992(8) 0.0204(4) Uani 1 1 d . . . . .
C9B C 0.01098(12) 0.68810(7) 0.29193(7) 0.0182(4) Uani 1 1 d . . . . .
C10A C 0.07809(13) 0.57609(8) 0.50801(9) 0.0276(4) Uani 1 1 d . . . . .
H10A H 0.017714 0.566997 0.505565 0.033 Uiso 1 1 calc R U . . .
C10B C -0.07561(12) 0.68412(7) 0.30733(8) 0.0223(4) Uani 1 1 d . . . . .
H10B H -0.116305 0.711388 0.299209 0.027 Uiso 1 1 calc R U . . .
C11A C 0.14241(13) 0.53849(8) 0.51987(10) 0.0318(5) Uani 1 1 d . . . . .
H11A H 0.125009 0.503286 0.525273 0.038 Uiso 1 1 calc R U . . .
C11B C -0.10124(13) 0.63893(8) 0.33506(8) 0.0252(4) Uani 1 1 d . . . . .
H11B H -0.160206 0.635799 0.346191 0.030 Uiso 1 1 calc R U . . .
C12A C 0.23151(13) 0.55101(8) 0.52404(9) 0.0278(4) Uani 1 1 d . . . . .
H12A H 0.274450 0.525126 0.532768 0.033 Uiso 1 1 calc R U . . .
C12B C -0.04281(12) 0.59823(8) 0.34693(8) 0.0237(4) Uani 1 1 d . . . . .
H12B H -0.061285 0.567536 0.365543 0.028 Uiso 1 1 calc R U . . .
C13A C 0.25511(12) 0.60252(7) 0.51499(8) 0.0204(4) Uani 1 1 d . . . . .
C13B C 0.04311(12) 0.60392(7) 0.33072(7) 0.0187(4) Uani 1 1 d . . . . .
C14A C 0.34186(12) 0.67738(7) 0.49980(7) 0.0177(4) Uani 1 1 d . . . . .
C14B C 0.19167(12) 0.58537(7) 0.31398(7) 0.0182(4) Uani 1 1 d . . . . .
C15A C 0.42382(12) 0.60595(7) 0.52936(8) 0.0197(4) Uani 1 1 d . . . . .
C15B C 0.11872(12) 0.51546(7) 0.35167(8) 0.0204(4) Uani 1 1 d . . . . .
C16A C 0.45610(13) 0.55753(7) 0.54673(8) 0.0231(4) Uani 1 1 d . . . . .
H16A H 0.418062 0.529041 0.553576 0.028 Uiso 1 1 calc R U . . .
C16B C 0.06058(13) 0.48058(8) 0.37496(8) 0.0249(4) Uani 1 1 d . . . . .
H16B H 0.002663 0.490751 0.383492 0.030 Uiso 1 1 calc R U . . .
C17A C 0.54662(13) 0.55281(8) 0.55359(8) 0.0257(4) Uani 1 1 d . . . . .
H17A H 0.570779 0.520293 0.565484 0.031 Uiso 1 1 calc R U . . .
C17B C 0.09069(14) 0.43011(8) 0.38528(9) 0.0291(5) Uani 1 1 d . . . . .
H17B H 0.052084 0.405265 0.400753 0.035 Uiso 1 1 calc R U . . .
C18A C 0.60279(13) 0.59415(8) 0.54360(8) 0.0252(4) Uani 1 1 d . . . . .
H18A H 0.664274 0.589171 0.548511 0.030 Uiso 1 1 calc R U . . .
C18B C 0.17575(14) 0.41495(8) 0.37359(9) 0.0309(5) Uani 1 1 d . . . . .
H18B H 0.194099 0.380186 0.381432 0.037 Uiso 1 1 calc R U . . .
C19A C 0.57096(12) 0.64267(8) 0.52655(8) 0.0217(4) Uani 1 1 d . . . . .
H19A H 0.609179 0.671075 0.519734 0.026 Uiso 1 1 calc R U . . .
C19B C 0.23390(14) 0.44974(7) 0.35074(9) 0.0270(4) Uani 1 1 d . . . . .
H19B H 0.292190 0.439755 0.342934 0.032 Uiso 1 1 calc R U . . .
C20A C 0.48066(12) 0.64757(7) 0.51997(8) 0.0186(4) Uani 1 1 d . . . . .
C20B C 0.20355(12) 0.49982(7) 0.33970(8) 0.0212(4) Uani 1 1 d . . . . .
C21A C 0.05398(11) 0.81205(7) 0.47726(8) 0.0187(4) Uani 1 1 d . . . . .
C21B C 0.33610(12) 0.54096(7) 0.30152(8) 0.0214(4) Uani 1 1 d . . . . .
C22A C 0.06230(12) 0.83310(7) 0.42349(8) 0.0209(4) Uani 1 1 d . . . . .
C22B C 0.39955(13) 0.55885(7) 0.34046(9) 0.0252(4) Uani 1 1 d . . . . .
C23A C 0.05697(14) 0.79907(8) 0.37222(8) 0.0272(4) Uani 1 1 d . . . . .
H23A H 0.104721 0.773476 0.374076 0.041 Uiso 1 1 calc R U . . .
H23B H 0.062176 0.820677 0.338487 0.041 Uiso 1 1 calc R U . . .
H23C H 0.000515 0.780788 0.370557 0.041 Uiso 1 1 calc R U . . .
C23B C 0.37420(13) 0.58079(8) 0.39581(8) 0.0268(4) Uani 1 1 d . . . . .
H23D H 0.344795 0.614435 0.389774 0.040 Uiso 1 1 calc R U . . .
H23E H 0.426866 0.585759 0.419992 0.040 Uiso 1 1 calc R U . . .
H23F H 0.334302 0.556555 0.413950 0.040 Uiso 1 1 calc R U . . .
C24A C 0.07634(13) 0.88661(8) 0.41898(9) 0.0251(4) Uani 1 1 d . . . . .
H24A H 0.082516 0.901512 0.382749 0.030 Uiso 1 1 calc R U . . .
C24B C 0.48722(14) 0.55578(9) 0.32648(10) 0.0354(5) Uani 1 1 d . . . . .
H24B H 0.531130 0.568056 0.352536 0.042 Uiso 1 1 calc R U . . .
C25A C 0.08158(13) 0.91880(8) 0.46592(9) 0.0269(4) Uani 1 1 d . . . . .
C25B C 0.51195(15) 0.53538(10) 0.27576(11) 0.0438(6) Uani 1 1 d . . . . .
C26A C 0.09679(16) 0.97652(8) 0.45940(11) 0.0392(5) Uani 1 1 d . . . . .
H26A H 0.141224 0.982376 0.431297 0.059 Uiso 1 1 calc R U . . .
H26B H 0.117189 0.991258 0.495576 0.059 Uiso 1 1 calc R U . . .
H26C H 0.041853 0.993500 0.447086 0.059 Uiso 1 1 calc R U . . .
C26B C 0.60761(18) 0.53260(15) 0.26150(16) 0.0759(11) Uani 1 1 d . . . . .
H26D H 0.642663 0.552801 0.289115 0.114 Uiso 1 1 calc R U . . .
H26E H 0.615223 0.547057 0.223826 0.114 Uiso 1 1 calc R U . . .
H26F H 0.626971 0.496119 0.262318 0.114 Uiso 1 1 calc R U . . .
C27A C 0.07235(13) 0.89640(8) 0.51866(9) 0.0257(4) Uani 1 1 d . . . . .
H27A H 0.075992 0.918121 0.551042 0.031 Uiso 1 1 calc R U . . .
C27B C 0.44678(16) 0.51732(9) 0.23828(10) 0.0398(6) Uani 1 1 d . . . . .
H27B H 0.463438 0.503179 0.203296 0.048 Uiso 1 1 calc R U . . .
C28A C 0.05790(11) 0.84293(7) 0.52553(8) 0.0203(4) Uani 1 1 d . . . . .
C28B C 0.35783(14) 0.51917(8) 0.25009(9) 0.0282(4) Uani 1 1 d . . . . .
C29A C 0.04801(13) 0.81974(8) 0.58301(8) 0.0254(4) Uani 1 1 d . . . . .
H29A H -0.009036 0.802327 0.584629 0.038 Uiso 1 1 calc R U . . .
H29B H 0.051727 0.847494 0.611358 0.038 Uiso 1 1 calc R U . . .
H29C H 0.094881 0.794265 0.590529 0.038 Uiso 1 1 calc R U . . .
C29B C 0.28883(15) 0.49842(8) 0.20932(9) 0.0331(5) Uani 1 1 d . . . . .
H29D H 0.255291 0.470958 0.227557 0.050 Uiso 1 1 calc R U . . .
H29E H 0.316956 0.483974 0.176315 0.050 Uiso 1 1 calc R U . . .
H29F H 0.249249 0.526799 0.197498 0.050 Uiso 1 1 calc R U . . .
C30A C 0.46590(11) 0.74009(7) 0.49031(8) 0.0181(4) Uani 1 1 d . . . . .
C30B C 0.25674(11) 0.77657(7) 0.21312(8) 0.0184(4) Uani 1 1 d . . . . .
C31A C 0.49206(11) 0.77227(7) 0.53551(8) 0.0200(4) Uani 1 1 d . . . . .
C31B C 0.27795(12) 0.76584(7) 0.15776(8) 0.0191(4) Uani 1 1 d . . . . .
C32A C 0.47703(12) 0.75691(8) 0.59530(8) 0.0220(4) Uani 1 1 d . . . . .
H32A H 0.413899 0.754173 0.601004 0.033 Uiso 1 1 calc R U . . .
H32B H 0.502418 0.783395 0.620763 0.033 Uiso 1 1 calc R U . . .
H32C H 0.504961 0.723123 0.603201 0.033 Uiso 1 1 calc R U . . .
C32B C 0.21121(12) 0.74421(8) 0.11591(8) 0.0225(4) Uani 1 1 d . . . . .
H32D H 0.181579 0.714271 0.132492 0.034 Uiso 1 1 calc R U . . .
H32E H 0.240641 0.733007 0.081972 0.034 Uiso 1 1 calc R U . . .
H32F H 0.167939 0.771245 0.106005 0.034 Uiso 1 1 calc R U . . .
C33A C 0.53113(12) 0.81967(8) 0.52280(8) 0.0230(4) Uani 1 1 d . . . . .
H33A H 0.549329 0.842198 0.552722 0.028 Uiso 1 1 calc R U . . .
C33B C 0.36334(12) 0.77594(7) 0.14220(8) 0.0222(4) Uani 1 1 d . . . . .
H33B H 0.379190 0.768847 0.104679 0.027 Uiso 1 1 calc R U . . .
C34A C 0.54442(12) 0.83517(8) 0.46764(8) 0.0242(4) Uani 1 1 d . . . . .
C34B C 0.42609(12) 0.79611(7) 0.17996(9) 0.0248(4) Uani 1 1 d . . . . .
C35A C 0.58792(15) 0.88659(9) 0.45531(10) 0.0350(5) Uani 1 1 d . . . . .
H35A H 0.558272 0.914665 0.475189 0.053 Uiso 1 1 calc R U . . .
H35B H 0.584083 0.893311 0.414719 0.053 Uiso 1 1 calc R U . . .
H35C H 0.649679 0.885199 0.468001 0.053 Uiso 1 1 calc R U . . .
C35B C 0.51851(13) 0.80590(9) 0.16189(10) 0.0325(5) Uani 1 1 d . . . . .
H35D H 0.556078 0.776614 0.173795 0.049 Uiso 1 1 calc R U . . .
H35E H 0.540764 0.838175 0.179303 0.049 Uiso 1 1 calc R U . . .
H35F H 0.518688 0.809281 0.120834 0.049 Uiso 1 1 calc R U . . .
C36A C 0.51730(12) 0.80180(8) 0.42401(8) 0.0231(4) Uani 1 1 d . . . . .
H36A H 0.525864 0.812042 0.386197 0.028 Uiso 1 1 calc R U . . .
C36B C 0.40160(12) 0.80732(7) 0.23435(9) 0.0247(4) Uani 1 1 d . . . . .
H36B H 0.443859 0.821798 0.260169 0.030 Uiso 1 1 calc R U . . .
C37A C 0.47806(11) 0.75392(7) 0.43448(8) 0.0200(4) Uani 1 1 d . . . . .
C37B C 0.31703(12) 0.79802(7) 0.25231(8) 0.0213(4) Uani 1 1 d . . . . .
C38A C 0.44969(13) 0.71847(8) 0.38660(8) 0.0251(4) Uani 1 1 d . . . . .
H38A H 0.484375 0.686285 0.388403 0.038 Uiso 1 1 calc R U . . .
H38B H 0.458834 0.736134 0.350717 0.038 Uiso 1 1 calc R U . . .
H38C H 0.387401 0.709963 0.389564 0.038 Uiso 1 1 calc R U . . .
C38B C 0.29118(14) 0.81063(8) 0.31114(9) 0.0286(4) Uani 1 1 d . . . . .
H38D H 0.244431 0.836882 0.309857 0.043 Uiso 1 1 calc R U . . .
H38E H 0.342109 0.824348 0.332626 0.043 Uiso 1 1 calc R U . . .
H38F H 0.270138 0.778911 0.329333 0.043 Uiso 1 1 calc R U . . .
C39A C 0.24591(11) 0.74653(7) 0.55602(8) 0.0195(4) Uani 1 1 d . . . . .
C39B C 0.20227(12) 0.63310(7) 0.21126(8) 0.0178(4) Uani 1 1 d . . . . .
C40A C 0.24469(12) 0.73404(8) 0.61358(8) 0.0220(4) Uani 1 1 d . . . . .
C40B C 0.14635(12) 0.61325(7) 0.16779(8) 0.0189(4) Uani 1 1 d . . . . .
C41A C 0.23133(13) 0.67846(8) 0.63244(8) 0.0257(4) Uani 1 1 d . . . . .
H41A H 0.178696 0.664115 0.613360 0.039 Uiso 1 1 calc R U . . .
H41B H 0.224194 0.677722 0.673239 0.039 Uiso 1 1 calc R U . . .
H41C H 0.282419 0.657446 0.622984 0.039 Uiso 1 1 calc R U . . .
C41B C 0.04987(12) 0.60583(7) 0.17643(8) 0.0224(4) Uani 1 1 d . . . . .
H41D H 0.041796 0.583182 0.209060 0.034 Uiso 1 1 calc R U . . .
H41E H 0.022471 0.589685 0.142838 0.034 Uiso 1 1 calc R U . . .
H41F H 0.022541 0.639805 0.183017 0.034 Uiso 1 1 calc R U . . .
C42A C 0.25977(12) 0.77356(8) 0.65352(8) 0.0261(4) Uani 1 1 d . . . . .
H42A H 0.258220 0.764870 0.692316 0.031 Uiso 1 1 calc R U . . .
C42B C 0.18128(12) 0.60142(7) 0.11575(8) 0.0212(4) Uani 1 1 d . . . . .
H42B H 0.143515 0.587345 0.086975 0.025 Uiso 1 1 calc R U . . .
C43A C 0.27689(13) 0.82491(8) 0.63872(8) 0.0269(4) Uani 1 1 d . . . . .
C43B C 0.26919(13) 0.60944(7) 0.10432(8) 0.0225(4) Uani 1 1 d . . . . .
C44A C 0.29179(15) 0.86693(10) 0.68298(9) 0.0378(5) Uani 1 1 d . . . . .
H44A H 0.244641 0.865637 0.709897 0.057 Uiso 1 1 calc R U . . .
H44B H 0.292082 0.901256 0.664791 0.057 Uiso 1 1 calc R U . . .
H44C H 0.348278 0.861050 0.702860 0.057 Uiso 1 1 calc R U . . .
C44B C 0.30291(14) 0.60126(8) 0.04589(9) 0.0296(5) Uani 1 1 d . . . . .
H44D H 0.273973 0.570807 0.028568 0.044 Uiso 1 1 calc R U . . .
H44E H 0.366399 0.595410 0.048356 0.044 Uiso 1 1 calc R U . . .
H44F H 0.290201 0.632269 0.022880 0.044 Uiso 1 1 calc R U . . .
C45A C 0.28113(12) 0.83646(8) 0.58188(8) 0.0244(4) Uani 1 1 d . . . . .
H45A H 0.293987 0.871085 0.570475 0.029 Uiso 1 1 calc R U . . .
C45B C 0.32399(12) 0.62826(7) 0.14768(8) 0.0219(4) Uani 1 1 d . . . . .
H45B H 0.384561 0.633319 0.141464 0.026 Uiso 1 1 calc R U . . .
C46A C 0.26677(11) 0.79797(7) 0.54146(8) 0.0200(4) Uani 1 1 d . . . . .
C46B C 0.29108(12) 0.63974(7) 0.19989(8) 0.0192(4) Uani 1 1 d . . . . .
C47A C 0.27498(13) 0.81095(8) 0.47965(8) 0.0203(4) Uani 1 1 d . . . . .
C47B C 0.35193(13) 0.66124(8) 0.24587(9) 0.0217(4) Uani 1 1 d . . . . .
C48 C 0.59864(18) 0.69796(12) 0.27151(12) 0.0545(7) Uani 1 1 d . . . . .
H48A H 0.625398 0.698614 0.234637 0.082 Uiso 1 1 calc R U . . .
H48B H 0.543056 0.717142 0.269432 0.082 Uiso 1 1 calc R U . . .
H48C H 0.587713 0.661718 0.282432 0.082 Uiso 1 1 calc R U . . .
C49 C 0.66092(15) 0.72367(11) 0.31539(11) 0.0464(6) Uani 1 1 d . . . . .
H49A H 0.635486 0.719994 0.352924 0.056 Uiso 1 1 calc R U . . .
H49B H 0.717322 0.704527 0.316273 0.056 Uiso 1 1 calc R U . . .
C50 C 0.67911(15) 0.78093(10) 0.30498(10) 0.0399(6) Uani 1 1 d . . . . .
H50A H 0.622797 0.800159 0.304297 0.048 Uiso 1 1 calc R U . . .
H50B H 0.704423 0.784680 0.267423 0.048 Uiso 1 1 calc R U . . .
C51 C 0.74100(15) 0.80590(10) 0.34848(10) 0.0390(6) Uani 1 1 d . . . . .
H51A H 0.714028 0.803801 0.385678 0.047 Uiso 1 1 calc R U . . .
H51B H 0.795937 0.785332 0.350698 0.047 Uiso 1 1 calc R U . . .
C52 C 0.76393(16) 0.86243(10) 0.33706(10) 0.0425(6) Uani 1 1 d . . . . .
H52A H 0.788703 0.864894 0.299218 0.051 Uiso 1 1 calc R U . . .
H52B H 0.709429 0.883414 0.336623 0.051 Uiso 1 1 calc R U . . .
C53 C 0.82877(17) 0.88576(11) 0.37967(11) 0.0491(6) Uani 1 1 d . . . . .
H53A H 0.882578 0.864142 0.380849 0.059 Uiso 1 1 calc R U . . .
H53B H 0.803254 0.884090 0.417346 0.059 Uiso 1 1 calc R U . . .
C54 C 0.8541(3) 0.94200(14) 0.36777(16) 0.0828(11) Uani 1 1 d . . . . .
H54A H 0.878897 0.944260 0.330392 0.124 Uiso 1 1 calc R U . . .
H54B H 0.897674 0.953764 0.396241 0.124 Uiso 1 1 calc R U . . .
H54C H 0.801889 0.964233 0.369009 0.124 Uiso 1 1 calc R U . . .
H47A H 0.3346(14) 0.8180(8) 0.4717(9) 0.023(5) Uiso 1 1 d . . . . .
H47B H 0.2389(14) 0.8407(9) 0.4685(9) 0.025(5) Uiso 1 1 d . . . . .
H47C H 0.2576(15) 0.7809(10) 0.4536(10) 0.039(6) Uiso 1 1 d . . . . .
H47D H 0.3807(14) 0.6942(9) 0.2348(9) 0.026(5) Uiso 1 1 d . . . . .
H47E H 0.3221(16) 0.6701(10) 0.2808(11) 0.043(7) Uiso 1 1 d . . . . .
H47F H 0.4000(16) 0.6380(10) 0.2559(10) 0.042(7) Uiso 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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0800
-1.00 -1.00 -1.00 0.0580
-2.00 -1.00 0.00 0.0540
-1.00 -1.00 2.00 0.0270
1.00 1.00 -2.00 0.0320
1.00 0.00 1.00 0.0860
-1.00 0.00 -1.00 0.0520
0.00 -1.00 0.00 0.0680
1.00 2.00 1.00 0.0630
-1.00 2.00 0.00 0.0650
-3.00 -7.00 1.00 0.0400
1.00 0.00 7.00 0.0700
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
N5 Fe1A C1A 90.89(7) . . ?
N5 Fe1A C8A 90.82(7) . . ?
N5 Fe1A C14A 97.06(7) . . ?
N5 Fe1A C39A 162.49(7) . . ?
N5 Fe1A H47C 81.5(7) . . ?
C1A Fe1A C39A 91.64(7) . . ?
C1A Fe1A H47C 97.2(7) . . ?
C8A Fe1A C1A 79.89(8) . . ?
C8A Fe1A C14A 79.97(8) . . ?
C8A Fe1A C39A 106.68(8) . . ?
C8A Fe1A H47C 171.7(7) . . ?
C14A Fe1A C1A 158.43(8) . . ?
C14A Fe1A C39A 86.79(7) . . ?
C14A Fe1A H47C 103.8(7) . . ?
C39A Fe1A H47C 81.0(7) . . ?
N6 Fe1B C1B 96.67(7) . . ?
N6 Fe1B C8B 89.87(7) . . ?
N6 Fe1B C14B 91.70(7) . . ?
N6 Fe1B C39B 164.43(7) . . ?
N6 Fe1B H47E 83.9(7) . . ?
C1B Fe1B C14B 158.28(7) . . ?
C1B Fe1B C39B 88.11(7) . . ?
C1B Fe1B H47E 100.6(7) . . ?
C8B Fe1B C1B 79.89(7) . . ?
C8B Fe1B C14B 80.13(8) . . ?
C8B Fe1B C39B 105.59(8) . . ?
C8B Fe1B H47E 173.8(7) . . ?
C14B Fe1B C39B 89.13(7) . . ?
C14B Fe1B H47E 100.2(7) . . ?
C39B Fe1B H47E 80.7(7) . . ?
C1A N1A C2A 111.37(15) . . ?
C1A N1A C21A 125.94(15) . . ?
C2A N1A C21A 122.67(15) . . ?
C1B N1B C2B 111.43(15) . . ?
C1B N1B C30B 125.41(15) . . ?
C2B N1B C30B 123.15(15) . . ?
C1A N2A C7A 112.26(15) . . ?
C1A N2A C9A 114.67(14) . . ?
C7A N2A C9A 132.92(16) . . ?
C1B N2B C7B 111.96(14) . . ?
C1B N2B C9B 114.21(14) . . ?
C7B N2B C9B 133.82(15) . . ?
C14A N3A C13A 114.28(15) . . ?
C15A N3A C13A 133.65(16) . . ?
C15A N3A C14A 112.07(15) . . ?
C14B N3B C13B 114.59(15) . . ?
C14B N3B C15B 111.83(15) . . ?
C15B N3B C13B 133.16(16) . . ?
C14A N4A C20A 111.75(15) . . ?
C14A N4A C30A 126.10(15) . . ?
C20A N4A C30A 122.15(15) . . ?
C14B N4B C20B 111.30(15) . . ?
C14B N4B C21B 126.48(15) . . ?
C20B N4B C21B 122.16(15) . . ?
N6 N5 Fe1A 175.85(14) . . ?
N5 N6 Fe1B 174.45(14) . . ?
N1A C1A Fe1A 141.37(14) . . ?
N1A C1A N2A 103.94(15) . . ?
N2A C1A Fe1A 114.64(12) . . ?
N1B C1B Fe1B 140.40(13) . . ?
N1B C1B N2B 104.10(14) . . ?
N2B C1B Fe1B 115.46(12) . . ?
C3A C2A N1A 130.76(18) . . ?
C3A C2A C7A 122.20(17) . . ?
C7A C2A N1A 107.02(15) . . ?
C3B C2B N1B 130.50(17) . . ?
C3B C2B C7B 122.57(17) . . ?
C7B C2B N1B 106.92(15) . . ?
C2A C3A H3A 121.5 . . ?
C2A C3A C4A 116.92(18) . . ?
C4A C3A H3A 121.5 . . ?
C2B C3B H3B 121.5 . . ?
C2B C3B C4B 117.07(18) . . ?
C4B C3B H3B 121.5 . . ?
C3A C4A H4A 119.4 . . ?
C3A C4A C5A 121.16(18) . . ?
C5A C4A H4A 119.4 . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B C3B 120.63(18) . . ?
C5B C4B H4B 119.7 . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.79(18) . . ?
C6A C5A H5A 119.1 . . ?
C4B C5B H5B 118.9 . . ?
C6B C5B C4B 122.23(18) . . ?
C6B C5B H5B 118.9 . . ?
C5A C6A H6A 121.4 . . ?
C7A C6A C5A 117.19(19) . . ?
C7A C6A H6A 121.4 . . ?
C5B C6B H6B 121.4 . . ?
C5B C6B C7B 117.20(17) . . ?
C7B C6B H6B 121.4 . . ?
N2A C7A C2A 105.37(16) . . ?
C6A C7A N2A 133.87(18) . . ?
C6A C7A C2A 120.74(17) . . ?
N2B C7B C2B 105.57(15) . . ?
C6B C7B N2B 134.10(17) . . ?
C6B C7B C2B 120.30(17) . . ?
C9A C8A Fe1A 120.74(14) . . ?
C13A C8A Fe1A 121.14(14) . . ?
C13A C8A C9A 118.00(17) . . ?
C9B C8B Fe1B 120.97(13) . . ?
C9B C8B C13B 118.60(17) . . ?
C13B C8B Fe1B 120.35(13) . . ?
C8A C9A N2A 108.95(16) . . ?
C10A C9A N2A 128.96(17) . . ?
C10A C9A C8A 122.07(17) . . ?
C8B C9B N2B 109.27(15) . . ?
C10B C9B N2B 129.08(17) . . ?
C10B C9B C8B 121.65(17) . . ?
C9A C10A H10A 121.1 . . ?
C9A C10A C11A 117.83(18) . . ?
C11A C10A H10A 121.1 . . ?
C9B C10B H10B 120.9 . . ?
C9B C10B C11B 118.12(17) . . ?
C11B C10B H10B 120.9 . . ?
C10A C11A H11A 119.0 . . ?
C10A C11A C12A 122.08(19) . . ?
C12A C11A H11A 119.0 . . ?
C10B C11B H11B 119.1 . . ?
C12B C11B C10B 121.89(18) . . ?
C12B C11B H11B 119.1 . . ?
C11A C12A H12A 121.1 . . ?
C13A C12A C11A 117.70(18) . . ?
C13A C12A H12A 121.1 . . ?
C11B C12B H12B 121.0 . . ?
C13B C12B C11B 117.99(17) . . ?
C13B C12B H12B 121.0 . . ?
C8A C13A N3A 108.91(16) . . ?
C12A C13A N3A 128.81(17) . . ?
C12A C13A C8A 122.28(17) . . ?
C8B C13B N3B 109.25(16) . . ?
C12B C13B N3B 129.00(17) . . ?
C12B C13B C8B 121.72(17) . . ?
N3A C14A Fe1A 115.44(12) . . ?
N4A C14A Fe1A 140.60(14) . . ?
N4A C14A N3A 103.88(15) . . ?
N3B C14B Fe1B 114.90(12) . . ?
N4B C14B Fe1B 140.79(14) . . ?
N4B C14B N3B 104.28(15) . . ?
N3A C15A C20A 105.30(15) . . ?
C16A C15A N3A 133.85(18) . . ?
C16A C15A C20A 120.82(17) . . ?
C16B C15B N3B 134.19(18) . . ?
C16B C15B C20B 120.51(17) . . ?
C20B C15B N3B 105.30(16) . . ?
C15A C16A H16A 121.6 . . ?
C17A C16A C15A 116.87(18) . . ?
C17A C16A H16A 121.6 . . ?
C15B C16B H16B 121.4 . . ?
C15B C16B C17B 117.19(19) . . ?
C17B C16B H16B 121.4 . . ?
C16A C17A H17A 119.0 . . ?
C18A C17A C16A 122.03(18) . . ?
C18A C17A H17A 119.0 . . ?
C16B C17B H17B 119.0 . . ?
C16B C17B C18B 121.91(19) . . ?
C18B C17B H17B 119.0 . . ?
C17A C18A H18A 119.3 . . ?
C17A C18A C19A 121.39(17) . . ?
C19A C18A H18A 119.3 . . ?
C17B C18B H18B 119.5 . . ?
C19B C18B C17B 120.96(19) . . ?
C19B C18B H18B 119.5 . . ?
C18A C19A H19A 121.6 . . ?
C20A C19A C18A 116.72(18) . . ?
C20A C19A H19A 121.6 . . ?
C18B C19B H19B 121.4 . . ?
C18B C19B C20B 117.16(19) . . ?
C20B C19B H19B 121.4 . . ?
N4A C20A C15A 107.00(15) . . ?
C19A C20A N4A 130.81(17) . . ?
C19A C20A C15A 122.17(17) . . ?
C15B C20B N4B 107.30(16) . . ?
C19B C20B N4B 130.43(18) . . ?
C19B C20B C15B 122.27(18) . . ?
C22A C21A N1A 118.32(16) . . ?
C28A C21A N1A 119.53(16) . . ?
C28A C21A C22A 122.12(17) . . ?
C22B C21B N4B 118.07(17) . . ?
C22B C21B C28B 122.22(18) . . ?
C28B C21B N4B 119.62(17) . . ?
C21A C22A C23A 121.04(17) . . ?
C24A C22A C21A 118.00(18) . . ?
C24A C22A C23A 120.96(18) . . ?
C21B C22B C23B 120.90(18) . . ?
C24B C22B C21B 118.29(19) . . ?
C24B C22B C23B 120.81(19) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22A C24A H24A 119.1 . . ?
C25A C24A C22A 121.87(19) . . ?
C25A C24A H24A 119.1 . . ?
C22B C24B H24B 119.2 . . ?
C25B C24B C22B 121.7(2) . . ?
C25B C24B H24B 119.2 . . ?
C24A C25A C26A 120.37(19) . . ?
C24A C25A C27A 118.37(18) . . ?
C27A C25A C26A 121.26(19) . . ?
C24B C25B C26B 120.7(2) . . ?
C24B C25B C27B 118.4(2) . . ?
C27B C25B C26B 121.0(2) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25A C27A H27A 119.0 . . ?
C25A C27A C28A 122.08(18) . . ?
C28A C27A H27A 119.0 . . ?
C25B C27B H27B 118.7 . . ?
C25B C27B C28B 122.6(2) . . ?
C28B C27B H27B 118.7 . . ?
C21A C28A C27A 117.55(18) . . ?
C21A C28A C29A 121.44(17) . . ?
C27A C28A C29A 121.00(17) . . ?
C21B C28B C27B 116.9(2) . . ?
C21B C28B C29B 121.62(19) . . ?
C27B C28B C29B 121.49(19) . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31A C30A N4A 118.20(16) . . ?
C37A C30A N4A 119.23(16) . . ?
C37A C30A C31A 122.51(17) . . ?
C31B C30B N1B 118.33(16) . . ?
C31B C30B C37B 122.51(17) . . ?
C37B C30B N1B 119.14(17) . . ?
C30A C31A C32A 121.56(17) . . ?
C33A C31A C30A 117.37(17) . . ?
C33A C31A C32A 121.06(17) . . ?
C30B C31B C32B 121.54(16) . . ?
C33B C31B C30B 117.72(17) . . ?
C33B C31B C32B 120.74(17) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31A C33A H33A 118.9 . . ?
C31A C33A C34A 122.12(18) . . ?
C34A C33A H33A 118.9 . . ?
C31B C33B H33B 119.1 . . ?
C34B C33B C31B 121.88(18) . . ?
C34B C33B H33B 119.1 . . ?
C33A C34A C35A 120.80(18) . . ?
C33A C34A C36A 118.44(18) . . ?
C36A C34A C35A 120.76(18) . . ?
C33B C34B C35B 120.50(19) . . ?
C36B C34B C33B 118.48(18) . . ?
C36B C34B C35B 121.01(19) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34A C36A H36A 119.2 . . ?
C37A C36A C34A 121.69(18) . . ?
C37A C36A H36A 119.2 . . ?
C34B C36B H36B 118.9 . . ?
C34B C36B C37B 122.15(18) . . ?
C37B C36B H36B 118.9 . . ?
C30A C37A C38A 121.47(17) . . ?
C36A C37A C30A 117.86(17) . . ?
C36A C37A C38A 120.66(17) . . ?
C30B C37B C38B 121.13(17) . . ?
C36B C37B C30B 117.22(18) . . ?
C36B C37B C38B 121.65(17) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40A C39A Fe1A 136.58(15) . . ?
C46A C39A Fe1A 105.68(13) . . ?
C46A C39A C40A 117.72(17) . . ?
C40B C39B Fe1B 136.76(14) . . ?
C46B C39B Fe1B 105.44(13) . . ?
C46B C39B C40B 117.78(17) . . ?
C39A C40A C41A 120.71(17) . . ?
C42A C40A C39A 119.18(18) . . ?
C42A C40A C41A 120.06(17) . . ?
C39B C40B C41B 120.96(16) . . ?
C42B C40B C39B 119.13(17) . . ?
C42B C40B C41B 119.90(16) . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40A C42A H42A 118.6 . . ?
C43A C42A C40A 122.71(18) . . ?
C43A C42A H42A 118.6 . . ?
C40B C42B H42B 118.6 . . ?
C43B C42B C40B 122.71(17) . . ?
C43B C42B H42B 118.6 . . ?
C42A C43A C44A 121.41(19) . . ?
C45A C43A C42A 117.68(18) . . ?
C45A C43A C44A 120.9(2) . . ?
C42B C43B C44B 121.29(18) . . ?
C45B C43B C42B 117.69(17) . . ?
C45B C43B C44B 120.91(18) . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43A C45A H45A 119.6 . . ?
C43A C45A C46A 120.73(19) . . ?
C46A C45A H45A 119.6 . . ?
C43B C45B H45B 119.7 . . ?
C46B C45B C43B 120.65(18) . . ?
C46B C45B H45B 119.7 . . ?
C39A C46A C47A 118.22(17) . . ?
C45A C46A C39A 121.88(18) . . ?
C45A C46A C47A 119.90(17) . . ?
C39B C46B C47B 118.53(17) . . ?
C45B C46B C39B 122.01(17) . . ?
C45B C46B C47B 119.45(17) . . ?
C46A C47A H47A 110.2(13) . . ?
C46A C47A H47B 111.7(13) . . ?
C46A C47A H47C 113.3(13) . . ?
H47A C47A H47B 109.4(17) . . ?
H47A C47A H47C 104.7(18) . . ?
H47B C47A H47C 107.2(18) . . ?
C46B C47B H47D 112.6(12) . . ?
C46B C47B H47E 113.7(14) . . ?
C46B C47B H47F 113.2(15) . . ?
H47D C47B H47E 104.4(18) . . ?
H47D C47B H47F 104.5(18) . . ?
H47E C47B H47F 108(2) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 C48 114.6(2) . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C49 C50 C51 114.2(2) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C50 115.00(19) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C51 114.0(2) . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C52 C53 C54 114.4(2) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A N5 1.8665(16) . ?
Fe1A C1A 1.9535(18) . ?
Fe1A C8A 1.8704(19) . ?
Fe1A C14A 1.9398(18) . ?
Fe1A C39A 1.9675(19) . ?
Fe1A H47C 2.04(2) . ?
Fe1B N6 1.8586(16) . ?
Fe1B C1B 1.9435(18) . ?
Fe1B C8B 1.8724(18) . ?
Fe1B C14B 1.9439(18) . ?
Fe1B C39B 1.9621(18) . ?
Fe1B H47E 2.05(3) . ?
N1A C1A 1.371(2) . ?
N1A C2A 1.400(2) . ?
N1A C21A 1.441(2) . ?
N1B C1B 1.368(2) . ?
N1B C2B 1.401(2) . ?
N1B C30B 1.440(2) . ?
N2A C1A 1.389(2) . ?
N2A C7A 1.392(2) . ?
N2A C9A 1.423(2) . ?
N2B C1B 1.392(2) . ?
N2B C7B 1.392(2) . ?
N2B C9B 1.420(2) . ?
N3A C13A 1.421(2) . ?
N3A C14A 1.395(2) . ?
N3A C15A 1.393(2) . ?
N3B C13B 1.420(2) . ?
N3B C14B 1.389(2) . ?
N3B C15B 1.396(2) . ?
N4A C14A 1.365(2) . ?
N4A C20A 1.397(2) . ?
N4A C30A 1.438(2) . ?
N4B C14B 1.368(2) . ?
N4B C20B 1.394(2) . ?
N4B C21B 1.439(2) . ?
N5 N6 1.135(2) . ?
C2A C3A 1.386(3) . ?
C2A C7A 1.395(3) . ?
C2B C3B 1.382(3) . ?
C2B C7B 1.395(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.388(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.391(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.393(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.391(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.390(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.389(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.388(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.390(3) . ?
C8A C9A 1.392(3) . ?
C8A C13A 1.392(3) . ?
C8B C9B 1.388(3) . ?
C8B C13B 1.391(3) . ?
C9A C10A 1.388(3) . ?
C9B C10B 1.387(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.397(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.395(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.397(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.394(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.387(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.387(3) . ?
C15A C16A 1.392(3) . ?
C15A C20A 1.397(3) . ?
C15B C16B 1.388(3) . ?
C15B C20B 1.394(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.391(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.391(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.388(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.392(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.390(3) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.382(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.387(3) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.386(3) . ?
C21A C22A 1.397(3) . ?
C21A C28A 1.393(3) . ?
C21B C22B 1.394(3) . ?
C21B C28B 1.395(3) . ?
C22A C23A 1.499(3) . ?
C22A C24A 1.392(3) . ?
C22B C23B 1.494(3) . ?
C22B C24B 1.392(3) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.388(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.379(3) . ?
C25A C26A 1.506(3) . ?
C25A C27A 1.390(3) . ?
C25B C26B 1.512(3) . ?
C25B C27B 1.391(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.398(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.396(3) . ?
C28A C29A 1.503(3) . ?
C28B C29B 1.503(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A C31A 1.401(3) . ?
C30A C37A 1.393(3) . ?
C30B C31B 1.394(3) . ?
C30B C37B 1.399(3) . ?
C31A C32A 1.500(3) . ?
C31A C33A 1.391(3) . ?
C31B C32B 1.505(3) . ?
C31B C33B 1.391(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.392(3) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.389(3) . ?
C34A C35A 1.508(3) . ?
C34A C36A 1.396(3) . ?
C34B C35B 1.510(3) . ?
C34B C36B 1.389(3) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.391(3) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.394(3) . ?
C37A C38A 1.508(3) . ?
C37B C38B 1.502(3) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A C40A 1.406(3) . ?
C39A C46A 1.402(3) . ?
C39B C40B 1.412(3) . ?
C39B C46B 1.401(3) . ?
C40A C41A 1.509(3) . ?
C40A C42A 1.402(3) . ?
C40B C41B 1.506(3) . ?
C40B C42B 1.397(3) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.389(3) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.393(3) . ?
C43A C44A 1.517(3) . ?
C43A C45A 1.387(3) . ?
C43B C44B 1.513(3) . ?
C43B C45B 1.391(3) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.389(3) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.387(3) . ?
C46A C47A 1.516(3) . ?
C46B C47B 1.513(3) . ?
C47A H47A 0.95(2) . ?
C47A H47B 0.97(2) . ?
C47A H47C 1.02(2) . ?
C47B H47D 0.99(2) . ?
C47B H47E 0.99(3) . ?
C47B H47F 0.97(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.535(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.515(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.517(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.516(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.514(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.521(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
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
Fe1A C8A C9A N2A -7.7(2) . . . . ?
Fe1A C8A C9A C10A 174.04(16) . . . . ?
Fe1A C8A C13A N3A 4.9(2) . . . . ?
Fe1A C8A C13A C12A -174.74(16) . . . . ?
Fe1A C39A C40A C41A 3.8(3) . . . . ?
Fe1A C39A C40A C42A -178.86(15) . . . . ?
Fe1A C39A C46A C45A 177.93(14) . . . . ?
Fe1A C39A C46A C47A -3.05(19) . . . . ?
Fe1B C8B C9B N2B 5.2(2) . . . . ?
Fe1B C8B C9B C10B -174.48(14) . . . . ?
Fe1B C8B C13B N3B -7.5(2) . . . . ?
Fe1B C8B C13B C12B 174.47(14) . . . . ?
Fe1B C39B C40B C41B -0.9(3) . . . . ?
Fe1B C39B C40B C42B 177.80(14) . . . . ?
Fe1B C39B C46B C45B -177.59(15) . . . . ?
Fe1B C39B C46B C47B 1.0(2) . . . . ?
N1A C2A C3A C4A 178.30(18) . . . . ?
N1A C2A C7A N2A -0.51(19) . . . . ?
N1A C2A C7A C6A -179.02(17) . . . . ?
N1A C21A C22A C23A -1.3(3) . . . . ?
N1A C21A C22A C24A 179.17(16) . . . . ?
N1A C21A C28A C27A -179.32(16) . . . . ?
N1A C21A C28A C29A 1.3(3) . . . . ?
N1B C2B C3B C4B -178.02(18) . . . . ?
N1B C2B C7B N2B 0.67(19) . . . . ?
N1B C2B C7B C6B 178.71(16) . . . . ?
N1B C30B C31B C32B 0.6(3) . . . . ?
N1B C30B C31B C33B -179.56(16) . . . . ?
N1B C30B C37B C36B 179.57(16) . . . . ?
N1B C30B C37B C38B -0.7(3) . . . . ?
N2A C9A C10A C11A -176.6(2) . . . . ?
N2B C9B C10B C11B 179.49(18) . . . . ?
N3A C15A C16A C17A 177.26(19) . . . . ?
N3A C15A C20A N4A 1.05(19) . . . . ?
N3A C15A C20A C19A -177.40(17) . . . . ?
N3B C15B C16B C17B 179.7(2) . . . . ?
N3B C15B C20B N4B -0.1(2) . . . . ?
N3B C15B C20B C19B 179.40(17) . . . . ?
N4A C30A C31A C32A -3.9(3) . . . . ?
N4A C30A C31A C33A 177.35(16) . . . . ?
N4A C30A C37A C36A -177.45(16) . . . . ?
N4A C30A C37A C38A 2.7(3) . . . . ?
N4B C21B C22B C23B -1.9(3) . . . . ?
N4B C21B C22B C24B 178.19(18) . . . . ?
N4B C21B C28B C27B -178.39(18) . . . . ?
N4B C21B C28B C29B 1.4(3) . . . . ?
N5 Fe1A C8A C9A -81.20(16) . . . . ?
N5 Fe1A C8A C13A 94.84(16) . . . . ?
N6 Fe1B C8B C9B 93.34(15) . . . . ?
N6 Fe1B C8B C13B -83.40(15) . . . . ?
C1A Fe1A C8A C9A 9.55(15) . . . . ?
C1A Fe1A C8A C13A -174.41(17) . . . . ?
C1A N1A C2A C3A -176.58(19) . . . . ?
C1A N1A C2A C7A 1.7(2) . . . . ?
C1A N1A C21A C22A 87.5(2) . . . . ?
C1A N1A C21A C28A -94.3(2) . . . . ?
C1A N2A C7A C2A -0.8(2) . . . . ?
C1A N2A C7A C6A 177.4(2) . . . . ?
C1A N2A C9A C8A -0.5(2) . . . . ?
C1A N2A C9A C10A 177.6(2) . . . . ?
C1B Fe1B C8B C9B -3.46(15) . . . . ?
C1B Fe1B C8B C13B 179.79(16) . . . . ?
C1B N1B C2B C3B 177.90(19) . . . . ?
C1B N1B C2B C7B -0.9(2) . . . . ?
C1B N1B C30B C31B 98.7(2) . . . . ?
C1B N1B C30B C37B -82.4(2) . . . . ?
C1B N2B C7B C2B -0.2(2) . . . . ?
C1B N2B C7B C6B -177.87(19) . . . . ?
C1B N2B C9B C8B -4.2(2) . . . . ?
C1B N2B C9B C10B 175.43(18) . . . . ?
C2A N1A C1A Fe1A 174.92(16) . . . . ?
C2A N1A C1A N2A -2.11(19) . . . . ?
C2A N1A C21A C22A -90.5(2) . . . . ?
C2A N1A C21A C28A 87.7(2) . . . . ?
C2A C3A C4A C5A 0.1(3) . . . . ?
C2B N1B C1B Fe1B 178.27(16) . . . . ?
C2B N1B C1B N2B 0.77(19) . . . . ?
C2B N1B C30B C31B -80.4(2) . . . . ?
C2B N1B C30B C37B 98.5(2) . . . . ?
C2B C3B C4B C5B -0.4(3) . . . . ?
C3A C2A C7A N2A 177.94(17) . . . . ?
C3A C2A C7A C6A -0.6(3) . . . . ?
C3A C4A C5A C6A -0.2(3) . . . . ?
C3B C2B C7B N2B -178.27(17) . . . . ?
C3B C2B C7B C6B -0.2(3) . . . . ?
C3B C4B C5B C6B -0.3(3) . . . . ?
C4A C5A C6A C7A -0.1(3) . . . . ?
C4B C5B C6B C7B 0.7(3) . . . . ?
C5A C6A C7A N2A -177.51(19) . . . . ?
C5A C6A C7A C2A 0.5(3) . . . . ?
C5B C6B C7B N2B 176.91(19) . . . . ?
C5B C6B C7B C2B -0.5(3) . . . . ?
C7A N2A C1A Fe1A -176.17(12) . . . . ?
C7A N2A C1A N1A 1.8(2) . . . . ?
C7A N2A C9A C8A -175.58(18) . . . . ?
C7A N2A C9A C10A 2.5(3) . . . . ?
C7A C2A C3A C4A 0.3(3) . . . . ?
C7B N2B C1B Fe1B -178.57(12) . . . . ?
C7B N2B C1B N1B -0.33(19) . . . . ?
C7B N2B C9B C8B 176.33(18) . . . . ?
C7B N2B C9B C10B -4.0(3) . . . . ?
C7B C2B C3B C4B 0.6(3) . . . . ?
C8A C9A C10A C11A 1.2(3) . . . . ?
C8B C9B C10B C11B -0.9(3) . . . . ?
C9A N2A C1A Fe1A 7.7(2) . . . . ?
C9A N2A C1A N1A -174.35(15) . . . . ?
C9A N2A C7A C2A 174.41(18) . . . . ?
C9A N2A C7A C6A -7.4(4) . . . . ?
C9A C8A C13A N3A -179.00(16) . . . . ?
C9A C8A C13A C12A 1.4(3) . . . . ?
C9A C10A C11A C12A 0.4(3) . . . . ?
C9B N2B C1B Fe1B 1.87(19) . . . . ?
C9B N2B C1B N1B -179.89(14) . . . . ?
C9B N2B C7B C2B 179.23(18) . . . . ?
C9B N2B C7B C6B 1.6(3) . . . . ?
C9B C8B C13B N3B 175.72(15) . . . . ?
C9B C8B C13B C12B -2.4(3) . . . . ?
C9B C10B C11B C12B -0.6(3) . . . . ?
C10A C11A C12A C13A -1.1(3) . . . . ?
C10B C11B C12B C13B 0.6(3) . . . . ?
C11A C12A C13A N3A -179.35(19) . . . . ?
C11A C12A C13A C8A 0.2(3) . . . . ?
C11B C12B C13B N3B -176.72(18) . . . . ?
C11B C12B C13B C8B 0.9(3) . . . . ?
C13A N3A C14A Fe1A 4.2(2) . . . . ?
C13A N3A C14A N4A -178.34(15) . . . . ?
C13A N3A C15A C16A -0.5(4) . . . . ?
C13A N3A C15A C20A 177.59(19) . . . . ?
C13A C8A C9A N2A 176.13(16) . . . . ?
C13A C8A C9A C10A -2.1(3) . . . . ?
C13B N3B C14B Fe1B 5.33(19) . . . . ?
C13B N3B C14B N4B -173.13(14) . . . . ?
C13B N3B C15B C16B -8.2(4) . . . . ?
C13B N3B C15B C20B 171.75(18) . . . . ?
C13B C8B C9B N2B -177.98(15) . . . . ?
C13B C8B C9B C10B 2.3(3) . . . . ?
C14A Fe1A C8A C9A -178.22(17) . . . . ?
C14A Fe1A C8A C13A -2.18(15) . . . . ?
C14A N3A C13A C8A -5.5(2) . . . . ?
C14A N3A C13A C12A 174.0(2) . . . . ?
C14A N3A C15A C16A -179.1(2) . . . . ?
C14A N3A C15A C20A -1.0(2) . . . . ?
C14A N4A C20A C15A -0.8(2) . . . . ?
C14A N4A C20A C19A 177.50(19) . . . . ?
C14A N4A C30A C31A 102.1(2) . . . . ?
C14A N4A C30A C37A -80.8(2) . . . . ?
C14B Fe1B C8B C9B -174.91(16) . . . . ?
C14B Fe1B C8B C13B 8.34(15) . . . . ?
C14B N3B C13B C8B 1.0(2) . . . . ?
C14B N3B C13B C12B 178.85(18) . . . . ?
C14B N3B C15B C16B 179.8(2) . . . . ?
C14B N3B C15B C20B -0.2(2) . . . . ?
C14B N4B C20B C15B 0.4(2) . . . . ?
C14B N4B C20B C19B -179.05(19) . . . . ?
C14B N4B C21B C22B 81.5(2) . . . . ?
C14B N4B C21B C28B -101.8(2) . . . . ?
C15A N3A C13A C8A 175.91(18) . . . . ?
C15A N3A C13A C12A -4.5(3) . . . . ?
C15A N3A C14A Fe1A -176.88(12) . . . . ?
C15A N3A C14A N4A 0.56(19) . . . . ?
C15A C16A C17A C18A -0.1(3) . . . . ?
C15B N3B C13B C8B -170.86(18) . . . . ?
C15B N3B C13B C12B 7.0(3) . . . . ?
C15B N3B C14B Fe1B 178.91(12) . . . . ?
C15B N3B C14B N4B 0.45(19) . . . . ?
C15B C16B C17B C18B 0.8(3) . . . . ?
C16A C15A C20A N4A 179.45(17) . . . . ?
C16A C15A C20A C19A 1.0(3) . . . . ?
C16A C17A C18A C19A 0.5(3) . . . . ?
C16B C15B C20B N4B 179.90(17) . . . . ?
C16B C15B C20B C19B -0.6(3) . . . . ?
C16B C17B C18B C19B -0.4(3) . . . . ?
C17A C18A C19A C20A -0.1(3) . . . . ?
C17B C18B C19B C20B -0.5(3) . . . . ?
C18A C19A C20A N4A -178.65(18) . . . . ?
C18A C19A C20A C15A -0.6(3) . . . . ?
C18B C19B C20B N4B -179.64(19) . . . . ?
C18B C19B C20B C15B 1.0(3) . . . . ?
C20A N4A C14A Fe1A 176.50(16) . . . . ?
C20A N4A C14A N3A 0.14(19) . . . . ?
C20A N4A C30A C31A -77.4(2) . . . . ?
C20A N4A C30A C37A 99.8(2) . . . . ?
C20A C15A C16A C17A -0.6(3) . . . . ?
C20B N4B C14B Fe1B -178.28(16) . . . . ?
C20B N4B C14B N3B -0.49(19) . . . . ?
C20B N4B C21B C22B -95.3(2) . . . . ?
C20B N4B C21B C28B 81.4(2) . . . . ?
C20B C15B C16B C17B -0.3(3) . . . . ?
C21A N1A C1A Fe1A -3.3(3) . . . . ?
C21A N1A C1A N2A 179.70(16) . . . . ?
C21A N1A C2A C3A 1.7(3) . . . . ?
C21A N1A C2A C7A 179.96(16) . . . . ?
C21A C22A C24A C25A -0.4(3) . . . . ?
C21B N4B C14B Fe1B 4.6(3) . . . . ?
C21B N4B C14B N3B -177.60(16) . . . . ?
C21B N4B C20B C15B 177.61(16) . . . . ?
C21B N4B C20B C19B -1.8(3) . . . . ?
C21B C22B C24B C25B -0.4(3) . . . . ?
C22A C21A C28A C27A -1.2(3) . . . . ?
C22A C21A C28A C29A 179.43(17) . . . . ?
C22A C24A C25A C26A -179.97(19) . . . . ?
C22A C24A C25A C27A 0.0(3) . . . . ?
C22B C21B C28B C27B -1.8(3) . . . . ?
C22B C21B C28B C29B 177.94(19) . . . . ?
C22B C24B C25B C26B 179.9(3) . . . . ?
C22B C24B C25B C27B -0.4(4) . . . . ?
C23A C22A C24A C25A -179.93(18) . . . . ?
C23B C22B C24B C25B 179.6(2) . . . . ?
C24A C25A C27A C28A -0.2(3) . . . . ?
C24B C25B C27B C28B 0.1(4) . . . . ?
C25A C27A C28A C21A 0.8(3) . . . . ?
C25A C27A C28A C29A -179.89(18) . . . . ?
C25B C27B C28B C21B 1.0(3) . . . . ?
C25B C27B C28B C29B -178.8(2) . . . . ?
C26A C25A C27A C28A 179.77(19) . . . . ?
C26B C25B C27B C28B 179.9(3) . . . . ?
C28A C21A C22A C23A -179.40(17) . . . . ?
C28A C21A C22A C24A 1.1(3) . . . . ?
C28B C21B C22B C23B -178.46(18) . . . . ?
C28B C21B C22B C24B 1.6(3) . . . . ?
C30A N4A C14A Fe1A -3.0(3) . . . . ?
C30A N4A C14A N3A -179.34(16) . . . . ?
C30A N4A C20A C15A 178.74(16) . . . . ?
C30A N4A C20A C19A -3.0(3) . . . . ?
C30A C31A C33A C34A -0.1(3) . . . . ?
C30B N1B C1B Fe1B -0.9(3) . . . . ?
C30B N1B C1B N2B -178.41(16) . . . . ?
C30B N1B C2B C3B -2.9(3) . . . . ?
C30B N1B C2B C7B 178.27(16) . . . . ?
C30B C31B C33B C34B -0.1(3) . . . . ?
C31A C30A C37A C36A -0.4(3) . . . . ?
C31A C30A C37A C38A 179.72(17) . . . . ?
C31A C33A C34A C35A -179.31(18) . . . . ?
C31A C33A C34A C36A 0.1(3) . . . . ?
C31B C30B C37B C36B -1.6(3) . . . . ?
C31B C30B C37B C38B 178.09(17) . . . . ?
C31B C33B C34B C35B 179.14(18) . . . . ?
C31B C33B C34B C36B -1.3(3) . . . . ?
C32A C31A C33A C34A -178.90(17) . . . . ?
C32B C31B C33B C34B 179.73(17) . . . . ?
C33A C34A C36A C37A -0.2(3) . . . . ?
C33B C34B C36B C37B 1.3(3) . . . . ?
C34A C36A C37A C30A 0.4(3) . . . . ?
C34A C36A C37A C38A -179.75(18) . . . . ?
C34B C36B C37B C30B 0.1(3) . . . . ?
C34B C36B C37B C38B -179.59(18) . . . . ?
C35A C34A C36A C37A 179.18(18) . . . . ?
C35B C34B C36B C37B -179.15(18) . . . . ?
C37A C30A C31A C32A 179.06(17) . . . . ?
C37A C30A C31A C33A 0.3(3) . . . . ?
C37B C30B C31B C32B -178.21(17) . . . . ?
C37B C30B C31B C33B 1.6(3) . . . . ?
C39A Fe1A C8A C9A 98.23(16) . . . . ?
C39A Fe1A C8A C13A -85.73(16) . . . . ?
C39A C40A C42A C43A -0.7(3) . . . . ?
C39B Fe1B C8B C9B -88.61(15) . . . . ?
C39B Fe1B C8B C13B 94.65(15) . . . . ?
C39B C40B C42B C43B -1.4(3) . . . . ?
C40A C39A C46A C45A -3.5(3) . . . . ?
C40A C39A C46A C47A 175.50(16) . . . . ?
C40A C42A C43A C44A 179.20(18) . . . . ?
C40A C42A C43A C45A -1.7(3) . . . . ?
C40B C39B C46B C45B 1.1(3) . . . . ?
C40B C39B C46B C47B 179.68(16) . . . . ?
C40B C42B C43B C44B -173.87(17) . . . . ?
C40B C42B C43B C45B 2.3(3) . . . . ?
C41A C40A C42A C43A 176.68(18) . . . . ?
C41B C40B C42B C43B 177.29(17) . . . . ?
C42A C43A C45A C46A 1.4(3) . . . . ?
C42B C43B C45B C46B -1.5(3) . . . . ?
C43A C45A C46A C39A 1.3(3) . . . . ?
C43A C45A C46A C47A -177.76(17) . . . . ?
C43B C45B C46B C39B -0.1(3) . . . . ?
C43B C45B C46B C47B -178.72(17) . . . . ?
C44A C43A C45A C46A -179.49(18) . . . . ?
C44B C43B C45B C46B 174.68(17) . . . . ?
C46A C39A C40A C41A -174.14(16) . . . . ?
C46A C39A C40A C42A 3.2(3) . . . . ?
C46B C39B C40B C41B -179.00(16) . . . . ?
C46B C39B C40B C42B -0.3(3) . . . . ?
C48 C49 C50 C51 -179.8(2) . . . . ?
C49 C50 C51 C52 176.8(2) . . . . ?
C50 C51 C52 C53 -177.5(2) . . . . ?
C51 C52 C53 C54 178.5(3) . . . . ?
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 0.013 0.062 0.372 10.5 0.0 ?
2 0.000 0.500 0.000 788.3 127.8 '2.5 C6H14'
3 -0.013 0.938 0.628 10.5 0.0 ?
4 0.500 1.000 0.500 788.3 127.8 '2.5 C6H14'
5 0.487 0.562 0.128 10.5 0.0 ?
6 0.513 0.438 0.872 10.5 0.0 ?
