#------------------------------------------------------------------------------
#$Date: 2022-03-05 01:49:22 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709646.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_7709646
loop_
_publ_author_name
'Shahid, Namrah'
'Burrows, Kay E.'
'Pask, Christopher M.'
'Cespedes, Oscar'
'Howard, Mark J.'
'McGowan, Patrick C.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Heteroleptic iron(ii) complexes of chiral 2,6-bis(oxazolin-2-yl)-pyridine
 (PyBox) and 2,6-bis(thiazolin-2-yl)pyridine ligands -- the interplay of
 two different ligands on the metal ion spin sate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00393G
_journal_year                    2022
_chemical_absolute_configuration ab
_chemical_formula_moiety         'C42 H32 Fe N8 O2, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C44 H35 Cl2 Fe N9 O10'
_chemical_formula_weight         976.56
_chemical_name_systematic
'[2,6-Bis((R)-4-phenyl-4,5-dihydrooxazol-2-yl)pyridine]- [2,6-Bis(benzimidazol-2-yl)pyridine]iron(II) diperchlorate  acetonitrile solvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6379(1)
_cell_length_b                   10.6379(1)
_cell_length_c                   73.8154(8)
_cell_measurement_reflns_used    13278
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      72.0270
_cell_measurement_theta_min      4.1710
_cell_volume                     8353.31(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  28.50   0.75    5.17    --  -41.04  37.00 -30.00  122
  2  ω    -26.00   9.25   0.75    5.17    --  -41.04  37.00  60.00   47
  3  ω   -103.00 -16.00   0.75    5.17    --  -41.04 -57.00  30.00  116
  4  ω     39.00 132.00   0.75   20.70    --  103.83 -61.00  60.00  124
  5  ω     96.00 141.00   0.75   20.70    --  103.83  15.00  30.00   60
  6  ω    134.00 174.50   0.75   20.70    --  103.83  45.00 150.00   54
  7  ω    101.00 127.25   0.75   20.70    --  103.83 -45.00-150.00   35
  8  ω     62.00  88.25   0.75   20.70    --  103.83  15.00  30.00   35
  9  ω     76.00 175.00   0.75   20.70    --  103.83  30.00-120.00  132
 10  ω     22.00 102.25   0.75   20.70    --  103.83 -15.00  60.00  107
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0440479000
_diffrn_orient_matrix_UB_12      -0.0408032000
_diffrn_orient_matrix_UB_13      -0.0189960000
_diffrn_orient_matrix_UB_21      -0.0722844000
_diffrn_orient_matrix_UB_22      0.1245835000
_diffrn_orient_matrix_UB_23      -0.0020899000
_diffrn_orient_matrix_UB_31      0.1176839000
_diffrn_orient_matrix_UB_32      0.0611386000
_diffrn_orient_matrix_UB_33      -0.0083951000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       89
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            32362
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         72.472
_diffrn_reflns_theta_min         3.593
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.698
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       needle
_exptl_crystal_F_000             4016
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 5770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         16045
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0706
_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)+42.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1585
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                14875
_reflns_number_total             16045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00393g2.cif
_cod_data_source_block           ns520
_cod_original_cell_volume        8353.31(18)
_cod_database_code               7709646
_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. Twinned data refinement
 Scales: 0.9773(14)
 0.0227(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C3A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(O67)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Ternary CH refined with riding coordinates:
 C10A(H10A), C21A(H21A), C10B(H10B), C21B(H21B)
4.b Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C22A(H22A,H22B), C11B(H11C,H11D), C22B(H22C,H22D)
4.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A),
 C18A(H18A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A),
 C32A(H32A), C33A(H33A), C34A(H34A), C39A(H39A), C40A(H40A), C41A(H41A),
 C42A(H42A), N44A(H44A), C48A(H48A), C49A(H49A), C50A(H50A), C51A(H51A),
 N53A(H53A), C4B(H4B), C5B(H5B), C6B(H6B), C14B(H14B), C15B(H15B), C16B(H16B),
 C17B(H17B), C18B(H18B), C25B(H25B), C26B(H26B), C27B(H27B), C28B(H28B),
 C29B(H29B), C32B(H32B), C33B(H33B), C34B(H34B), C39B(H39B), C40B(H40B),
 C41B(H41B), C42B(H42B), N44B(H44B), C48B(H48B), C49B(H49B), C50B(H50B),
 C51B(H51B), N53B(H53B)
4.d Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C77(H77A,H77B,H77C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.416
_oxdiff_exptl_absorpt_empirical_full_min 0.770
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'
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 0.28664(13) 0.96988(13) 0.56722(2) 0.0109(3) Uani 1 1 d . . . . .
N2A N 0.3616(8) 1.1150(7) 0.57762(10) 0.0152(16) Uani 1 1 d . . . . .
C3A C 0.3632(8) 1.2248(8) 0.56838(12) 0.0124(17) Uani 1 1 d . U . . .
C4A C 0.4244(9) 1.3307(9) 0.57503(14) 0.021(2) Uani 1 1 d . . . . .
H4A H 0.428298 1.405993 0.568128 0.025 Uiso 1 1 calc R U . . .
C5A C 0.4800(10) 1.3234(10) 0.59210(14) 0.025(2) Uani 1 1 d . . . . .
H5A H 0.521092 1.394943 0.597024 0.030 Uiso 1 1 calc R U . . .
C6A C 0.4757(9) 1.2123(10) 0.60195(13) 0.021(2) Uani 1 1 d . . . . .
H6A H 0.513505 1.206154 0.613577 0.025 Uiso 1 1 calc R U . . .
C7A C 0.4138(8) 1.1103(9) 0.59419(12) 0.0142(18) Uani 1 1 d . . . . .
C8A C 0.2971(9) 1.2058(9) 0.55126(12) 0.0159(19) Uani 1 1 d . . . . .
N9A N 0.2540(7) 1.0956(7) 0.54795(10) 0.0134(15) Uani 1 1 d . . . . .
C10A C 0.1928(9) 1.1002(9) 0.52980(12) 0.0157(19) Uani 1 1 d . . . . .
H10A H 0.101651 1.079011 0.531055 0.019 Uiso 1 1 calc R U . . .
C11A C 0.2067(10) 1.2409(9) 0.52444(13) 0.020(2) Uani 1 1 d . . . . .
H11A H 0.251786 1.249316 0.512770 0.024 Uiso 1 1 calc R U . . .
H11B H 0.123303 1.281418 0.523339 0.024 Uiso 1 1 calc R U . . .
O12A O 0.2798(6) 1.2980(6) 0.53930(9) 0.0176(14) Uani 1 1 d . . . . .
C13A C 0.2555(9) 1.0055(8) 0.51747(11) 0.0127(17) Uani 1 1 d . . . . .
C14A C 0.1908(10) 0.8995(10) 0.51153(13) 0.020(2) Uani 1 1 d . . . . .
H14A H 0.105282 0.887457 0.514820 0.024 Uiso 1 1 calc R U . . .
C15A C 0.2511(11) 0.8125(10) 0.50089(15) 0.026(2) Uani 1 1 d . . . . .
H15A H 0.206104 0.741364 0.496584 0.032 Uiso 1 1 calc R U . . .
C16A C 0.3768(10) 0.8270(10) 0.49635(14) 0.025(2) Uani 1 1 d . . . . .
H16A H 0.418076 0.765026 0.489244 0.030 Uiso 1 1 calc R U . . .
C17A C 0.4415(10) 0.9314(11) 0.50219(13) 0.023(2) Uani 1 1 d . . . . .
H17A H 0.527659 0.941440 0.499140 0.028 Uiso 1 1 calc R U . . .
C18A C 0.3811(10) 1.0217(10) 0.51249(13) 0.020(2) Uani 1 1 d . . . . .
H18A H 0.425175 1.094969 0.516180 0.024 Uiso 1 1 calc R U . . .
C19A C 0.4017(9) 0.9805(10) 0.60087(12) 0.018(2) Uani 1 1 d . . . . .
N20A N 0.3429(7) 0.9014(7) 0.59080(10) 0.0113(14) Uani 1 1 d . . . . .
C21A C 0.3528(9) 0.7756(9) 0.59948(12) 0.0170(19) Uani 1 1 d . . . . .
H21A H 0.415050 0.723585 0.592628 0.020 Uiso 1 1 calc R U . . .
C22A C 0.4086(10) 0.8094(10) 0.61822(13) 0.023(2) Uani 1 1 d . . . . .
H22A H 0.344655 0.799486 0.627856 0.028 Uiso 1 1 calc R U . . .
H22B H 0.481441 0.754954 0.621070 0.028 Uiso 1 1 calc R U . . .
O23A O 0.4478(7) 0.9416(7) 0.61663(9) 0.0218(15) Uani 1 1 d . . . . .
C24A C 0.2288(8) 0.7070(9) 0.60011(12) 0.0140(18) Uani 1 1 d . . . . .
C25A C 0.2214(11) 0.5889(9) 0.59252(14) 0.024(2) Uani 1 1 d . . . . .
H25A H 0.294355 0.551775 0.587371 0.028 Uiso 1 1 calc R U . . .
C26A C 0.1080(11) 0.5236(11) 0.59231(16) 0.030(3) Uani 1 1 d . . . . .
H26A H 0.103004 0.442591 0.586929 0.036 Uiso 1 1 calc R U . . .
C27A C 0.0027(10) 0.5780(11) 0.60004(16) 0.030(3) Uani 1 1 d . . . . .
H27A H -0.074761 0.533583 0.600104 0.036 Uiso 1 1 calc R U . . .
C28A C 0.0095(10) 0.6956(11) 0.60763(15) 0.027(2) Uani 1 1 d . . . . .
H28A H -0.063535 0.731822 0.612882 0.033 Uiso 1 1 calc R U . . .
C29A C 0.1204(9) 0.7617(9) 0.60773(13) 0.018(2) Uani 1 1 d . . . . .
H29A H 0.124033 0.843405 0.612892 0.022 Uiso 1 1 calc R U . . .
N30A N 0.2147(7) 0.8182(7) 0.55718(10) 0.0127(15) Uani 1 1 d . . . . .
C31A C 0.2902(8) 0.7362(9) 0.54824(12) 0.0133(18) Uani 1 1 d . . . . .
C32A C 0.2451(9) 0.6218(10) 0.54199(13) 0.020(2) Uani 1 1 d . . . . .
H32A H 0.299449 0.563457 0.536194 0.024 Uiso 1 1 calc R U . . .
C33A C 0.1172(10) 0.5945(10) 0.54446(13) 0.021(2) Uani 1 1 d . U . . .
H33A H 0.082639 0.517944 0.540085 0.025 Uiso 1 1 calc R U . . .
C34A C 0.0424(9) 0.6807(9) 0.55335(13) 0.0160(19) Uani 1 1 d . . . . .
H34A H -0.044541 0.664044 0.555055 0.019 Uiso 1 1 calc R U . . .
C35A C 0.0935(9) 0.7905(9) 0.55974(12) 0.0142(18) Uani 1 1 d . . . . .
C36A C 0.4129(8) 0.7882(8) 0.54638(12) 0.0120(17) Uani 1 1 d . . . . .
N37A N 0.4389(8) 0.8997(7) 0.55394(10) 0.0141(16) Uani 1 1 d . . . . .
C38A C 0.5601(9) 0.9306(9) 0.54880(12) 0.0152(18) Uani 1 1 d . . . . .
C39A C 0.6344(10) 1.0353(10) 0.55213(14) 0.022(2) Uani 1 1 d . . . . .
H39A H 0.605262 1.101742 0.559633 0.026 Uiso 1 1 calc R U . . .
C40A C 0.7523(10) 1.0402(11) 0.54418(14) 0.024(2) Uani 1 1 d . . . . .
H40A H 0.803814 1.111878 0.546076 0.029 Uiso 1 1 calc R U . . .
C41A C 0.7973(11) 0.9403(10) 0.53331(14) 0.025(2) Uani 1 1 d . . . . .
H41A H 0.878908 0.946115 0.528133 0.031 Uiso 1 1 calc R U . . .
C42A C 0.7262(10) 0.8360(10) 0.53009(13) 0.023(2) Uani 1 1 d . . . . .
H42A H 0.756984 0.769008 0.522821 0.028 Uiso 1 1 calc R U . . .
C43A C 0.6053(10) 0.8310(9) 0.53792(13) 0.019(2) Uani 1 1 d . . . . .
N44A N 0.5112(7) 0.7432(8) 0.53668(10) 0.0162(16) Uani 1 1 d . . . . .
H44A H 0.514212 0.671476 0.530750 0.019 Uiso 1 1 calc R U . . .
C45A C 0.0361(9) 0.8897(8) 0.57013(12) 0.0128(17) Uani 1 1 d . . . . .
N46A N 0.1079(7) 0.9844(7) 0.57563(10) 0.0125(15) Uani 1 1 d . . . . .
C47A C 0.0287(9) 1.0626(9) 0.58562(12) 0.0143(18) Uani 1 1 d . . . . .
C48A C 0.0527(9) 1.1750(9) 0.59503(13) 0.0153(18) Uani 1 1 d . . . . .
H48A H 0.135226 1.209047 0.595556 0.018 Uiso 1 1 calc R U . . .
C49A C -0.0457(10) 1.2342(9) 0.60342(13) 0.020(2) Uani 1 1 d . . . . .
H49A H -0.031237 1.310292 0.609833 0.024 Uiso 1 1 calc R U . . .
C50A C -0.1679(10) 1.1841(9) 0.60268(14) 0.020(2) Uani 1 1 d . . . . .
H50A H -0.234327 1.227926 0.608525 0.024 Uiso 1 1 calc R U . . .
C51A C -0.1945(9) 1.0730(10) 0.59370(13) 0.0176(19) Uani 1 1 d . . . . .
H51A H -0.277282 1.039598 0.593142 0.021 Uiso 1 1 calc R U . . .
C52A C -0.0925(9) 1.0128(8) 0.58552(12) 0.0151(18) Uani 1 1 d . . . . .
N53A N -0.0843(7) 0.9019(7) 0.57563(10) 0.0139(15) Uani 1 1 d . . . . .
H53A H -0.146236 0.849364 0.573364 0.017 Uiso 1 1 calc R U . . .
Fe1B Fe 0.79116(13) 0.07053(13) 0.43163(2) 0.0118(3) Uani 1 1 d . . . . .
N2B N 0.8698(8) -0.0728(7) 0.42129(10) 0.0151(16) Uani 1 1 d . . . . .
C3B C 0.9291(8) -0.0606(9) 0.40502(12) 0.0144(18) Uani 1 1 d . . . . .
C4B C 0.9954(9) -0.1603(10) 0.39762(13) 0.020(2) Uani 1 1 d . . . . .
H4B H 1.035711 -0.151981 0.386197 0.024 Uiso 1 1 calc R U . . .
C5B C 1.0020(10) -0.2736(9) 0.40729(14) 0.022(2) Uani 1 1 d . . . . .
H5B H 1.048354 -0.342440 0.402531 0.026 Uiso 1 1 calc R U . . .
C6B C 0.9401(10) -0.2852(9) 0.42399(13) 0.020(2) Uani 1 1 d . . . . .
H6B H 0.943739 -0.361228 0.430712 0.025 Uiso 1 1 calc R U . . .
C7B C 0.8733(9) -0.1821(8) 0.43041(13) 0.0158(18) Uani 1 1 d . . . . .
C8B C 0.9130(9) 0.0664(9) 0.39865(13) 0.0151(18) Uani 1 1 d . . . . .
N9B N 0.8491(7) 0.1436(7) 0.40854(10) 0.0144(15) Uani 1 1 d . . . . .
C10B C 0.8598(10) 0.2701(9) 0.40053(13) 0.018(2) Uani 1 1 d . . . . .
H10B H 0.920366 0.320459 0.407931 0.022 Uiso 1 1 calc R U . . .
C11B C 0.9206(10) 0.2420(9) 0.38197(13) 0.022(2) Uani 1 1 d . . . . .
H11C H 0.859290 0.254360 0.372041 0.027 Uiso 1 1 calc R U . . .
H11D H 0.993938 0.297420 0.379847 0.027 Uiso 1 1 calc R U . . .
O12B O 0.9603(7) 0.1085(7) 0.38306(9) 0.0231(16) Uani 1 1 d . . . . .
C13B C 0.7371(9) 0.3397(9) 0.39966(13) 0.0159(18) Uani 1 1 d . . . . .
C14B C 0.7229(11) 0.4532(9) 0.40883(14) 0.022(2) Uani 1 1 d . . . . .
H14B H 0.791191 0.484390 0.415796 0.027 Uiso 1 1 calc R U . . .
C15B C 0.6139(14) 0.5215(11) 0.40814(17) 0.039(3) Uani 1 1 d . . . . .
H15B H 0.607931 0.599582 0.414320 0.047 Uiso 1 1 calc R U . . .
C16B C 0.5121(12) 0.4761(12) 0.39837(16) 0.034(3) Uani 1 1 d . U . . .
H16B H 0.436153 0.522956 0.397867 0.041 Uiso 1 1 calc R U . . .
C17B C 0.5216(11) 0.3621(11) 0.38933(17) 0.032(3) Uani 1 1 d . . . . .
H17B H 0.451509 0.330001 0.382837 0.038 Uiso 1 1 calc R U . . .
C18B C 0.6344(10) 0.2945(9) 0.38979(14) 0.021(2) Uani 1 1 d . . . . .
H18B H 0.641193 0.217456 0.383357 0.025 Uiso 1 1 calc R U . . .
C19B C 0.8031(9) -0.1659(9) 0.44733(12) 0.0156(19) Uani 1 1 d . . . . .
N20B N 0.7576(7) -0.0565(7) 0.45059(10) 0.0142(15) Uani 1 1 d . . . . .
C21B C 0.6954(9) -0.0624(9) 0.46859(12) 0.0156(19) Uani 1 1 d . . . . .
H21B H 0.604065 -0.042024 0.467320 0.019 Uiso 1 1 calc R U . . .
C22B C 0.7117(10) -0.2037(10) 0.47390(14) 0.023(2) Uani 1 1 d . . . . .
H22C H 0.756816 -0.211571 0.485579 0.028 Uiso 1 1 calc R U . . .
H22D H 0.628927 -0.245520 0.474987 0.028 Uiso 1 1 calc R U . . .
O23B O 0.7858(7) -0.2595(6) 0.45905(9) 0.0215(15) Uani 1 1 d . . . . .
C24B C 0.7584(9) 0.0326(9) 0.48119(12) 0.0148(18) Uani 1 1 d . . . . .
C25B C 0.6932(10) 0.1358(9) 0.48738(13) 0.019(2) Uani 1 1 d . . . . .
H25B H 0.606541 0.144997 0.484540 0.023 Uiso 1 1 calc R U . . .
C26B C 0.7543(11) 0.2280(10) 0.49792(15) 0.025(2) Uani 1 1 d . . . . .
H26B H 0.709613 0.299438 0.502192 0.030 Uiso 1 1 calc R U . . .
C27B C 0.8823(10) 0.2123(10) 0.50197(14) 0.022(2) Uani 1 1 d . . . . .
H27B H 0.925523 0.274187 0.508857 0.027 Uiso 1 1 calc R U . . .
C28B C 0.9453(9) 0.1065(10) 0.49591(13) 0.020(2) Uani 1 1 d . . . . .
H28B H 1.031672 0.095504 0.498802 0.024 Uiso 1 1 calc R U . . .
C29B C 0.8834(9) 0.0163(10) 0.48565(12) 0.0180(19) Uani 1 1 d . . . . .
H29B H 0.927080 -0.056618 0.481700 0.022 Uiso 1 1 calc R U . . .
N30B N 0.7155(7) 0.2201(7) 0.44178(10) 0.0122(15) Uani 1 1 d . . . . .
C31B C 0.5943(9) 0.2464(8) 0.43875(12) 0.0134(18) Uani 1 1 d . . . . .
C32B C 0.5377(10) 0.3535(9) 0.44553(13) 0.020(2) Uani 1 1 d . . . . .
H32B H 0.450612 0.368962 0.443733 0.024 Uiso 1 1 calc R U . . .
C33B C 0.6128(10) 0.4380(9) 0.45513(14) 0.021(2) Uani 1 1 d . . . . .
H33B H 0.577209 0.513406 0.459748 0.026 Uiso 1 1 calc R U . . .
C34B C 0.7392(11) 0.4126(9) 0.45795(13) 0.022(2) Uani 1 1 d . . . . .
H34B H 0.791140 0.469846 0.464409 0.026 Uiso 1 1 calc R U . . .
C35B C 0.7879(9) 0.3010(9) 0.45107(12) 0.0161(19) Uani 1 1 d . . . . .
C36B C 0.5414(8) 0.1484(8) 0.42742(12) 0.0123(18) Uani 1 1 d . . . . .
N37B N 0.6162(8) 0.0533(7) 0.42231(10) 0.0151(16) Uani 1 1 d . . . . .
C38B C 0.5427(9) -0.0214(9) 0.41103(12) 0.0152(19) Uani 1 1 d . . . . .
C39B C 0.5723(10) -0.1333(9) 0.40161(12) 0.019(2) Uani 1 1 d . . . . .
H39B H 0.653274 -0.170481 0.402364 0.022 Uiso 1 1 calc R U . . .
C40B C 0.4786(10) -0.1854(10) 0.39136(14) 0.021(2) Uani 1 1 d . . . . .
H40B H 0.495903 -0.259691 0.384661 0.026 Uiso 1 1 calc R U . . .
C41B C 0.3586(10) -0.1333(9) 0.39043(15) 0.025(2) Uani 1 1 d . . . . .
H41B H 0.296224 -0.174046 0.383341 0.029 Uiso 1 1 calc R U . . .
C42B C 0.3279(10) -0.0240(11) 0.39950(14) 0.025(2) Uani 1 1 d . . . . .
H42B H 0.246457 0.012211 0.398747 0.030 Uiso 1 1 calc R U . . .
C43B C 0.4224(9) 0.0294(8) 0.40974(13) 0.0138(18) Uani 1 1 d . . . . .
N44B N 0.4247(7) 0.1373(7) 0.42040(11) 0.0154(16) Uani 1 1 d . . . . .
H44B H 0.361387 0.188957 0.422245 0.018 Uiso 1 1 calc R U . . .
C45B C 0.9123(9) 0.2522(10) 0.45278(12) 0.017(2) Uani 1 1 d . . . . .
N46B N 0.9411(7) 0.1431(8) 0.44495(10) 0.0154(16) Uani 1 1 d . . . . .
C47B C 1.0632(9) 0.1175(9) 0.44952(12) 0.0153(18) Uani 1 1 d . . . . .
C48B C 1.1406(9) 0.0145(10) 0.44566(14) 0.021(2) Uani 1 1 d . . . . .
H48B H 1.112198 -0.052750 0.438264 0.026 Uiso 1 1 calc R U . . .
C49B C 1.2603(10) 0.0146(11) 0.45305(15) 0.027(2) Uani 1 1 d . . . . .
H49B H 1.314891 -0.054070 0.450622 0.033 Uiso 1 1 calc R U . . .
C50B C 1.3026(10) 0.1131(11) 0.46397(15) 0.028(2) Uani 1 1 d . . . . .
H50B H 1.384589 0.107702 0.469021 0.034 Uiso 1 1 calc R U . . .
C51B C 1.2311(10) 0.2173(12) 0.46775(14) 0.027(2) Uani 1 1 d . . . . .
H51B H 1.261620 0.284910 0.474921 0.033 Uiso 1 1 calc R U . . .
C52B C 1.1101(9) 0.2169(10) 0.46028(13) 0.018(2) Uani 1 1 d . . . . .
N53B N 1.0107(8) 0.3006(8) 0.46187(11) 0.0186(17) Uani 1 1 d . . . . .
H53B H 1.011833 0.372508 0.467769 0.022 Uiso 1 1 calc R U . . .
Cl54 Cl 0.4468(3) 0.4679(3) 0.50275(4) 0.0277(5) Uani 1 1 d . . . . .
O55 O 0.5078(11) 0.5480(9) 0.48977(14) 0.055(3) Uani 1 1 d . . . . .
O56 O 0.3149(8) 0.4898(8) 0.50257(12) 0.037(2) Uani 1 1 d . . . . .
O57 O 0.4947(9) 0.4973(8) 0.52070(12) 0.038(2) Uani 1 1 d . . . . .
O58 O 0.4725(9) 0.3369(8) 0.49888(14) 0.043(2) Uani 1 1 d . . . . .
Cl59 Cl 0.9450(3) 0.5722(3) 0.49669(4) 0.0284(5) Uani 1 1 d . . . . .
O60 O 1.0063(11) 0.4950(10) 0.50978(15) 0.061(3) Uani 1 1 d . . . . .
O61 O 0.9957(10) 0.5431(9) 0.47881(12) 0.044(2) Uani 1 1 d . . . . .
O62 O 0.9677(9) 0.7022(8) 0.50050(13) 0.042(2) Uani 1 1 d . . . . .
O63 O 0.8124(8) 0.5486(8) 0.49659(12) 0.0361(19) Uani 1 1 d . . . . .
Cl64 Cl 0.1748(2) 0.3836(3) 0.41320(3) 0.0246(5) Uani 1 1 d . . . . .
O65 O 0.1891(9) 0.4513(10) 0.39658(11) 0.045(2) Uani 1 1 d . . . . .
O66 O 0.0713(7) 0.4353(8) 0.42329(11) 0.0298(18) Uani 1 1 d . . . . .
O67 O 0.2876(8) 0.3886(9) 0.42379(11) 0.040(2) Uani 1 1 d . U . . .
O68 O 0.1502(9) 0.2529(9) 0.40930(16) 0.051(3) Uani 1 1 d . . . . .
Cl69 Cl -0.3351(2) 0.6558(2) 0.58332(3) 0.0202(5) Uani 1 1 d . . . . .
O70 O -0.3537(8) 0.7735(9) 0.59264(15) 0.051(3) Uani 1 1 d . . . . .
O71 O -0.4480(6) 0.6179(7) 0.57407(10) 0.0235(15) Uani 1 1 d . . . . .
O72 O -0.2337(7) 0.6736(8) 0.57047(10) 0.0290(18) Uani 1 1 d . . . . .
O73 O -0.3026(9) 0.5611(11) 0.59627(14) 0.060(3) Uani 1 1 d . . . . .
C74 C 0.7520(17) 0.4183(16) 0.5414(2) 0.059(4) Uani 1 1 d . . . . .
H74A H 0.768360 0.457392 0.529663 0.089 Uiso 1 1 calc R U . . .
H74B H 0.722270 0.482240 0.549988 0.089 Uiso 1 1 calc R U . . .
H74C H 0.687734 0.352963 0.540081 0.089 Uiso 1 1 calc R U . . .
C75 C 0.8690(16) 0.3613(14) 0.54841(18) 0.045(3) Uani 1 1 d . . . . .
N76 N 0.9623(15) 0.3157(13) 0.55275(17) 0.057(4) Uani 1 1 d . . . . .
C77 C 0.2554(18) 0.6232(16) 0.4571(2) 0.062(5) Uani 1 1 d . . . . .
H77A H 0.274550 0.578383 0.468362 0.094 Uiso 1 1 calc R U . . .
H77B H 0.223368 0.563600 0.448086 0.094 Uiso 1 1 calc R U . . .
H77C H 0.191716 0.687711 0.459458 0.094 Uiso 1 1 calc R U . . .
C78 C 0.3693(16) 0.6825(15) 0.45023(19) 0.049(4) Uani 1 1 d . . . . .
N79 N 0.4624(15) 0.7301(14) 0.44534(17) 0.060(4) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N2A Fe1A N9A 79.4(3) . . ?
N2A Fe1A N20A 79.5(3) . . ?
N2A Fe1A N30A 177.8(4) . . ?
N2A Fe1A N37A 99.1(3) . . ?
N2A Fe1A N46A 102.1(3) . . ?
N9A Fe1A N37A 92.4(3) . . ?
N9A Fe1A N46A 90.2(3) . . ?
N20A Fe1A N9A 158.7(3) . . ?
N20A Fe1A N37A 92.7(3) . . ?
N20A Fe1A N46A 92.5(3) . . ?
N30A Fe1A N9A 102.6(3) . . ?
N30A Fe1A N20A 98.6(3) . . ?
N30A Fe1A N37A 79.9(3) . . ?
N30A Fe1A N46A 78.9(3) . . ?
N46A Fe1A N37A 158.7(3) . . ?
C3A N2A Fe1A 120.2(6) . . ?
C7A N2A Fe1A 120.7(6) . . ?
C7A N2A C3A 119.1(8) . . ?
N2A C3A C4A 121.8(9) . . ?
N2A C3A C8A 108.1(8) . . ?
C4A C3A C8A 130.0(9) . . ?
C3A C4A H4A 120.9 . . ?
C3A C4A C5A 118.2(9) . . ?
C5A C4A H4A 120.9 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.5(9) . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A H6A 121.2 . . ?
C5A C6A C7A 117.6(9) . . ?
C7A C6A H6A 121.2 . . ?
N2A C7A C6A 122.7(9) . . ?
N2A C7A C19A 107.7(8) . . ?
C6A C7A C19A 129.4(9) . . ?
N9A C8A C3A 117.7(8) . . ?
N9A C8A O12A 119.8(8) . . ?
O12A C8A C3A 122.5(8) . . ?
C8A N9A Fe1A 114.6(6) . . ?
C8A N9A C10A 107.3(8) . . ?
C10A N9A Fe1A 138.1(6) . . ?
N9A C10A H10A 109.5 . . ?
N9A C10A C11A 102.7(7) . . ?
N9A C10A C13A 109.1(7) . . ?
C11A C10A H10A 109.5 . . ?
C13A C10A H10A 109.5 . . ?
C13A C10A C11A 116.5(8) . . ?
C10A C11A H11A 110.8 . . ?
C10A C11A H11B 110.8 . . ?
H11A C11A H11B 108.8 . . ?
O12A C11A C10A 104.9(7) . . ?
O12A C11A H11A 110.8 . . ?
O12A C11A H11B 110.8 . . ?
C8A O12A C11A 105.2(7) . . ?
C14A C13A C10A 120.7(9) . . ?
C14A C13A C18A 119.4(9) . . ?
C18A C13A C10A 119.9(9) . . ?
C13A C14A H14A 120.2 . . ?
C15A C14A C13A 119.7(10) . . ?
C15A C14A H14A 120.2 . . ?
C14A C15A H15A 119.5 . . ?
C14A C15A C16A 120.9(10) . . ?
C16A C15A H15A 119.5 . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A C15A 119.8(9) . . ?
C17A C16A H16A 120.1 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0(10) . . ?
C18A C17A H17A 120.0 . . ?
C13A C18A H18A 119.9 . . ?
C17A C18A C13A 120.2(10) . . ?
C17A C18A H18A 119.9 . . ?
N20A C19A C7A 117.6(8) . . ?
N20A C19A O23A 118.8(9) . . ?
O23A C19A C7A 123.6(9) . . ?
C19A N20A Fe1A 114.5(7) . . ?
C19A N20A C21A 107.8(8) . . ?
C21A N20A Fe1A 137.0(6) . . ?
N20A C21A H21A 109.1 . . ?
N20A C21A C22A 101.7(8) . . ?
N20A C21A C24A 112.7(8) . . ?
C22A C21A H21A 109.1 . . ?
C24A C21A H21A 109.1 . . ?
C24A C21A C22A 114.8(8) . . ?
C21A C22A H22A 110.7 . . ?
C21A C22A H22B 110.7 . . ?
H22A C22A H22B 108.8 . . ?
O23A C22A C21A 105.0(7) . . ?
O23A C22A H22A 110.7 . . ?
O23A C22A H22B 110.7 . . ?
C19A O23A C22A 105.2(7) . . ?
C25A C24A C21A 118.6(9) . . ?
C25A C24A C29A 119.5(9) . . ?
C29A C24A C21A 121.9(9) . . ?
C24A C25A H25A 119.7 . . ?
C24A C25A C26A 120.6(10) . . ?
C26A C25A H25A 119.7 . . ?
C25A C26A H26A 120.4 . . ?
C27A C26A C25A 119.2(11) . . ?
C27A C26A H26A 120.4 . . ?
C26A C27A H27A 119.8 . . ?
C28A C27A C26A 120.5(10) . . ?
C28A C27A H27A 119.8 . . ?
C27A C28A H28A 119.5 . . ?
C27A C28A C29A 120.9(10) . . ?
C29A C28A H28A 119.5 . . ?
C24A C29A H29A 120.3 . . ?
C28A C29A C24A 119.3(10) . . ?
C28A C29A H29A 120.3 . . ?
C31A N30A Fe1A 119.3(6) . . ?
C35A N30A Fe1A 120.8(6) . . ?
C35A N30A C31A 119.9(8) . . ?
N30A C31A C32A 121.4(9) . . ?
N30A C31A C36A 109.8(8) . . ?
C32A C31A C36A 128.8(9) . . ?
C31A C32A H32A 120.9 . . ?
C31A C32A C33A 118.3(9) . . ?
C33A C32A H32A 120.9 . . ?
C32A C33A H33A 120.6 . . ?
C34A C33A C32A 118.9(10) . . ?
C34A C33A H33A 120.6 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.1(9) . . ?
C35A C34A H34A 120.0 . . ?
N30A C35A C34A 121.4(8) . . ?
N30A C35A C45A 108.8(8) . . ?
C34A C35A C45A 129.7(9) . . ?
N37A C36A C31A 119.6(8) . . ?
N37A C36A N44A 111.9(8) . . ?
N44A C36A C31A 128.4(8) . . ?
C36A N37A Fe1A 111.1(6) . . ?
C36A N37A C38A 106.8(8) . . ?
C38A N37A Fe1A 141.9(7) . . ?
N37A C38A C39A 132.3(9) . . ?
N37A C38A C43A 107.1(8) . . ?
C39A C38A C43A 120.6(9) . . ?
C38A C39A H39A 121.0 . . ?
C40A C39A C38A 118.1(10) . . ?
C40A C39A H39A 121.0 . . ?
C39A C40A H40A 119.4 . . ?
C39A C40A C41A 121.3(10) . . ?
C41A C40A H40A 119.4 . . ?
C40A C41A H41A 119.3 . . ?
C42A C41A C40A 121.4(10) . . ?
C42A C41A H41A 119.3 . . ?
C41A C42A H42A 121.2 . . ?
C41A C42A C43A 117.7(10) . . ?
C43A C42A H42A 121.2 . . ?
C42A C43A C38A 121.0(10) . . ?
N44A C43A C38A 107.5(8) . . ?
N44A C43A C42A 131.5(9) . . ?
C36A N44A C43A 106.7(8) . . ?
C36A N44A H44A 126.7 . . ?
C43A N44A H44A 126.7 . . ?
N46A C45A C35A 118.4(8) . . ?
N46A C45A N53A 112.4(8) . . ?
N53A C45A C35A 129.2(9) . . ?
C45A N46A Fe1A 113.1(6) . . ?
C45A N46A C47A 105.5(8) . . ?
C47A N46A Fe1A 141.4(7) . . ?
N46A C47A C48A 131.2(9) . . ?
C52A C47A N46A 109.2(8) . . ?
C52A C47A C48A 119.6(9) . . ?
C47A C48A H48A 120.8 . . ?
C49A C48A C47A 118.4(9) . . ?
C49A C48A H48A 120.8 . . ?
C48A C49A H49A 119.5 . . ?
C48A C49A C50A 121.0(9) . . ?
C50A C49A H49A 119.5 . . ?
C49A C50A H50A 118.9 . . ?
C51A C50A C49A 122.1(9) . . ?
C51A C50A H50A 118.9 . . ?
C50A C51A H51A 122.0 . . ?
C50A C51A C52A 116.1(9) . . ?
C52A C51A H51A 122.0 . . ?
C47A C52A C51A 122.8(9) . . ?
N53A C52A C47A 105.5(8) . . ?
N53A C52A C51A 131.7(9) . . ?
C45A N53A C52A 107.4(8) . . ?
C45A N53A H53A 126.3 . . ?
C52A N53A H53A 126.3 . . ?
N2B Fe1B N9B 80.3(3) . . ?
N2B Fe1B N20B 79.3(3) . . ?
N2B Fe1B N30B 178.0(4) . . ?
N2B Fe1B N37B 101.5(3) . . ?
N2B Fe1B N46B 98.9(3) . . ?
N9B Fe1B N20B 159.6(3) . . ?
N9B Fe1B N37B 91.7(3) . . ?
N9B Fe1B N46B 91.3(3) . . ?
N20B Fe1B N37B 90.7(3) . . ?
N20B Fe1B N46B 93.4(3) . . ?
N30B Fe1B N9B 98.1(3) . . ?
N30B Fe1B N20B 102.3(3) . . ?
N30B Fe1B N37B 79.7(3) . . ?
N30B Fe1B N46B 80.0(3) . . ?
N37B Fe1B N46B 159.7(3) . . ?
C3B N2B Fe1B 118.8(6) . . ?
C7B N2B Fe1B 120.4(6) . . ?
C7B N2B C3B 120.8(8) . . ?
N2B C3B C4B 120.7(9) . . ?
N2B C3B C8B 108.8(8) . . ?
C4B C3B C8B 130.5(9) . . ?
C3B C4B H4B 120.6 . . ?
C3B C4B C5B 118.9(9) . . ?
C5B C4B H4B 120.6 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 119.9(9) . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B H6B 121.0 . . ?
C7B C6B C5B 118.1(9) . . ?
C7B C6B H6B 121.0 . . ?
N2B C7B C6B 121.7(9) . . ?
N2B C7B C19B 108.1(8) . . ?
C6B C7B C19B 130.1(9) . . ?
N9B C8B C3B 118.3(8) . . ?
N9B C8B O12B 118.2(9) . . ?
O12B C8B C3B 123.5(8) . . ?
C8B N9B Fe1B 113.7(6) . . ?
C8B N9B C10B 108.2(8) . . ?
C10B N9B Fe1B 137.0(6) . . ?
N9B C10B H10B 108.6 . . ?
N9B C10B C11B 102.2(8) . . ?
N9B C10B C13B 113.5(8) . . ?
C11B C10B H10B 108.6 . . ?
C13B C10B H10B 108.6 . . ?
C13B C10B C11B 115.0(8) . . ?
C10B C11B H11C 110.8 . . ?
C10B C11B H11D 110.8 . . ?
H11C C11B H11D 108.9 . . ?
O12B C11B C10B 104.9(7) . . ?
O12B C11B H11C 110.8 . . ?
O12B C11B H11D 110.8 . . ?
C8B O12B C11B 105.2(7) . . ?
C14B C13B C10B 120.1(9) . . ?
C14B C13B C18B 117.8(10) . . ?
C18B C13B C10B 122.1(9) . . ?
C13B C14B H14B 118.9 . . ?
C15B C14B C13B 122.3(11) . . ?
C15B C14B H14B 118.9 . . ?
C14B C15B H15B 120.1 . . ?
C14B C15B C16B 119.7(12) . . ?
C16B C15B H15B 120.1 . . ?
C15B C16B H16B 120.1 . . ?
C15B C16B C17B 119.8(12) . . ?
C17B C16B H16B 120.1 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.0(11) . . ?
C18B C17B H17B 120.0 . . ?
C13B C18B H18B 119.8 . . ?
C17B C18B C13B 120.4(10) . . ?
C17B C18B H18B 119.8 . . ?
N20B C19B C7B 117.3(8) . . ?
N20B C19B O23B 120.3(9) . . ?
O23B C19B C7B 122.4(8) . . ?
C19B N20B Fe1B 114.8(7) . . ?
C19B N20B C21B 107.3(8) . . ?
C21B N20B Fe1B 137.9(6) . . ?
N20B C21B H21B 109.9 . . ?
N20B C21B C22B 102.5(7) . . ?
N20B C21B C24B 108.7(7) . . ?
C22B C21B H21B 109.9 . . ?
C24B C21B H21B 109.9 . . ?
C24B C21B C22B 115.7(8) . . ?
C21B C22B H22C 110.7 . . ?
C21B C22B H22D 110.7 . . ?
H22C C22B H22D 108.8 . . ?
O23B C22B C21B 105.1(7) . . ?
O23B C22B H22C 110.7 . . ?
O23B C22B H22D 110.7 . . ?
C19B O23B C22B 104.8(7) . . ?
C25B C24B C21B 120.5(9) . . ?
C25B C24B C29B 120.4(9) . . ?
C29B C24B C21B 119.0(9) . . ?
C24B C25B H25B 119.8 . . ?
C24B C25B C26B 120.3(10) . . ?
C26B C25B H25B 119.8 . . ?
C25B C26B H26B 120.6 . . ?
C27B C26B C25B 118.8(10) . . ?
C27B C26B H26B 120.6 . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B C26B 119.8(10) . . ?
C28B C27B H27B 120.1 . . ?
C27B C28B H28B 119.7 . . ?
C27B C28B C29B 120.5(9) . . ?
C29B C28B H28B 119.7 . . ?
C24B C29B C28B 120.0(9) . . ?
C24B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C31B N30B Fe1B 120.5(6) . . ?
C31B N30B C35B 120.3(8) . . ?
C35B N30B Fe1B 119.1(7) . . ?
N30B C31B C32B 122.1(9) . . ?
N30B C31B C36B 108.6(8) . . ?
C32B C31B C36B 129.2(9) . . ?
C31B C32B H32B 121.1 . . ?
C31B C32B C33B 117.7(10) . . ?
C33B C32B H32B 121.1 . . ?
C32B C33B H33B 119.8 . . ?
C34B C33B C32B 120.4(9) . . ?
C34B C33B H33B 119.8 . . ?
C33B C34B H34B 120.9 . . ?
C33B C34B C35B 118.2(9) . . ?
C35B C34B H34B 120.9 . . ?
N30B C35B C34B 121.3(9) . . ?
N30B C35B C45B 110.1(9) . . ?
C34B C35B C45B 128.6(9) . . ?
N37B C36B C31B 118.3(8) . . ?
N37B C36B N44B 111.8(8) . . ?
N44B C36B C31B 129.9(8) . . ?
C36B N37B Fe1B 112.8(6) . . ?
C36B N37B C38B 105.4(8) . . ?
C38B N37B Fe1B 141.6(7) . . ?
N37B C38B C39B 130.6(9) . . ?
N37B C38B C43B 109.6(8) . . ?
C43B C38B C39B 119.8(9) . . ?
C38B C39B H39B 121.6 . . ?
C40B C39B C38B 116.8(9) . . ?
C40B C39B H39B 121.6 . . ?
C39B C40B H40B 118.9 . . ?
C39B C40B C41B 122.2(10) . . ?
C41B C40B H40B 118.9 . . ?
C40B C41B H41B 119.1 . . ?
C42B C41B C40B 121.9(10) . . ?
C42B C41B H41B 119.1 . . ?
C41B C42B H42B 122.0 . . ?
C43B C42B C41B 116.1(10) . . ?
C43B C42B H42B 122.0 . . ?
C42B C43B C38B 123.2(9) . . ?
C42B C43B N44B 131.4(9) . . ?
N44B C43B C38B 105.4(8) . . ?
C36B N44B C43B 107.8(7) . . ?
C36B N44B H44B 126.1 . . ?
C43B N44B H44B 126.1 . . ?
N46B C45B C35B 119.5(8) . . ?
N46B C45B N53B 111.8(8) . . ?
N53B C45B C35B 128.7(9) . . ?
C45B N46B Fe1B 111.2(6) . . ?
C45B N46B C47B 106.5(8) . . ?
C47B N46B Fe1B 142.3(7) . . ?
N46B C47B C48B 131.6(9) . . ?
N46B C47B C52B 109.0(9) . . ?
C48B C47B C52B 119.4(9) . . ?
C47B C48B H48B 121.3 . . ?
C49B C48B C47B 117.4(10) . . ?
C49B C48B H48B 121.3 . . ?
C48B C49B H49B 119.2 . . ?
C48B C49B C50B 121.6(10) . . ?
C50B C49B H49B 119.2 . . ?
C49B C50B H50B 118.5 . . ?
C51B C50B C49B 123.0(10) . . ?
C51B C50B H50B 118.5 . . ?
C50B C51B H51B 122.4 . . ?
C50B C51B C52B 115.3(10) . . ?
C52B C51B H51B 122.4 . . ?
C51B C52B C47B 123.2(10) . . ?
N53B C52B C47B 105.0(8) . . ?
N53B C52B C51B 131.7(10) . . ?
C45B N53B C52B 107.8(8) . . ?
C45B N53B H53B 126.1 . . ?
C52B N53B H53B 126.1 . . ?
O55 Cl54 O57 108.8(6) . . ?
O55 Cl54 O58 110.7(6) . . ?
O56 Cl54 O55 110.0(6) . . ?
O56 Cl54 O57 108.6(5) . . ?
O56 Cl54 O58 110.0(6) . . ?
O58 Cl54 O57 108.7(6) . . ?
O60 Cl59 O61 108.8(7) . . ?
O60 Cl59 O62 110.2(6) . . ?
O60 Cl59 O63 110.6(7) . . ?
O62 Cl59 O61 108.7(6) . . ?
O62 Cl59 O63 109.7(5) . . ?
O63 Cl59 O61 108.8(6) . . ?
O65 Cl64 O66 109.4(5) . . ?
O65 Cl64 O67 111.1(6) . . ?
O65 Cl64 O68 109.4(6) . . ?
O66 Cl64 O68 109.4(5) . . ?
O67 Cl64 O66 110.2(5) . . ?
O67 Cl64 O68 107.2(6) . . ?
O70 Cl69 O72 107.5(5) . . ?
O71 Cl69 O70 110.9(5) . . ?
O71 Cl69 O72 110.3(4) . . ?
O73 Cl69 O70 109.0(7) . . ?
O73 Cl69 O71 108.7(5) . . ?
O73 Cl69 O72 110.4(6) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
N76 C75 C74 175.8(16) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
N79 C78 C77 177.6(16) . . ?
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 N2A 1.900(8) . ?
Fe1A N9A 1.983(8) . ?
Fe1A N20A 1.979(7) . ?
Fe1A N30A 1.934(8) . ?
Fe1A N37A 2.035(8) . ?
Fe1A N46A 2.006(8) . ?
N2A C3A 1.352(12) . ?
N2A C7A 1.345(12) . ?
C3A C4A 1.391(13) . ?
C3A C8A 1.461(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.394(15) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.388(15) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.393(13) . ?
C7A C19A 1.472(14) . ?
C8A N9A 1.282(12) . ?
C8A O12A 1.333(11) . ?
N9A C10A 1.490(11) . ?
C10A H10A 1.0000 . ?
C10A C11A 1.555(13) . ?
C10A C13A 1.513(12) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A O12A 1.475(11) . ?
C13A C14A 1.392(14) . ?
C13A C18A 1.396(14) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.373(14) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.387(16) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.375(16) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.384(14) . ?
C18A H18A 0.9500 . ?
C19A N20A 1.285(12) . ?
C19A O23A 1.329(12) . ?
N20A C21A 1.487(12) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.548(13) . ?
C21A C24A 1.509(13) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A O23A 1.471(12) . ?
C24A C25A 1.378(14) . ?
C24A C29A 1.408(13) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.392(16) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.384(17) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.373(17) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.373(15) . ?
C29A H29A 0.9500 . ?
N30A C31A 1.357(11) . ?
N30A C35A 1.336(12) . ?
C31A C32A 1.386(14) . ?
C31A C36A 1.424(13) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.404(14) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.381(13) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.371(13) . ?
C35A C45A 1.440(12) . ?
C36A N37A 1.340(12) . ?
C36A N44A 1.355(12) . ?
N37A C38A 1.384(12) . ?
C38A C39A 1.388(14) . ?
C38A C43A 1.414(13) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.385(14) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.415(16) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.364(16) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.411(14) . ?
C43A N44A 1.372(13) . ?
N44A H44A 0.8800 . ?
C45A N46A 1.327(12) . ?
C45A N53A 1.350(12) . ?
N46A C47A 1.395(12) . ?
C47A C48A 1.406(13) . ?
C47A C52A 1.394(14) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.370(13) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.406(15) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.385(14) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.398(13) . ?
C52A N53A 1.389(11) . ?
N53A H53A 0.8800 . ?
Fe1B N2B 1.900(8) . ?
Fe1B N9B 1.971(8) . ?
Fe1B N20B 1.978(8) . ?
Fe1B N30B 1.934(8) . ?
Fe1B N37B 1.992(8) . ?
Fe1B N46B 2.027(8) . ?
N2B C3B 1.363(12) . ?
N2B C7B 1.344(12) . ?
C3B C4B 1.385(14) . ?
C3B C8B 1.440(13) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.403(15) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.403(15) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.390(13) . ?
C7B C19B 1.465(13) . ?
C8B N9B 1.292(12) . ?
C8B O12B 1.334(11) . ?
N9B C10B 1.475(12) . ?
C10B H10B 1.0000 . ?
C10B C11B 1.544(13) . ?
C10B C13B 1.502(14) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B O12B 1.484(12) . ?
C13B C14B 1.392(14) . ?
C13B C18B 1.399(14) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.370(17) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.39(2) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.388(18) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.399(15) . ?
C18B H18B 0.9500 . ?
C19B N20B 1.283(12) . ?
C19B O23B 1.332(12) . ?
N20B C21B 1.485(12) . ?
C21B H21B 1.0000 . ?
C21B C22B 1.563(14) . ?
C21B C24B 1.528(13) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B O23B 1.475(12) . ?
C24B C25B 1.377(14) . ?
C24B C29B 1.381(13) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.410(14) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.404(15) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.385(15) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.389(14) . ?
C29B H29B 0.9500 . ?
N30B C31B 1.338(12) . ?
N30B C35B 1.343(12) . ?
C31B C32B 1.382(13) . ?
C31B C36B 1.450(12) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.397(14) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.387(15) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.391(14) . ?
C35B C45B 1.427(14) . ?
C36B N37B 1.341(12) . ?
C36B N44B 1.351(12) . ?
N37B C38B 1.392(12) . ?
C38B C39B 1.413(14) . ?
C38B C43B 1.393(13) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.369(14) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.393(15) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.381(15) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.380(14) . ?
C43B N44B 1.392(12) . ?
N44B H44B 0.8800 . ?
C45B N46B 1.332(13) . ?
C45B N53B 1.346(12) . ?
N46B C47B 1.369(12) . ?
C47B C48B 1.400(14) . ?
C47B C52B 1.414(14) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.384(14) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.397(17) . ?
C50B H50B 0.9500 . ?
C50B C51B 1.373(17) . ?
C51B H51B 0.9500 . ?
C51B C52B 1.400(14) . ?
C52B N53B 1.387(13) . ?
N53B H53B 0.8800 . ?
Cl54 O55 1.438(9) . ?
Cl54 O56 1.422(9) . ?
Cl54 O57 1.453(9) . ?
Cl54 O58 1.448(8) . ?
Cl59 O60 1.426(10) . ?
Cl59 O61 1.459(9) . ?
Cl59 O62 1.431(9) . ?
Cl59 O63 1.432(9) . ?
Cl64 O65 1.431(9) . ?
Cl64 O66 1.439(8) . ?
Cl64 O67 1.433(8) . ?
Cl64 O68 1.444(10) . ?
Cl69 O70 1.442(9) . ?
Cl69 O71 1.439(7) . ?
Cl69 O72 1.449(7) . ?
Cl69 O73 1.432(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C75 1.48(2) . ?
C75 N76 1.15(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.46(2) . ?
C78 N79 1.17(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N44A H44A O57 0.88 2.01 2.875(12) 168.7 . yes
N53A H53A O72 0.88 2.10 2.928(11) 156.5 . yes
N44B H44B O67 0.88 2.27 3.056(12) 149.1 . yes
N53B H53B O61 0.88 2.00 2.871(12) 172.1 . yes
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 N2A C3A C4A -175.7(7) . . . . ?
Fe1A N2A C3A C8A 2.1(10) . . . . ?
Fe1A N2A C7A C6A 176.5(7) . . . . ?
Fe1A N2A C7A C19A 1.2(10) . . . . ?
Fe1A N9A C10A C11A 178.2(7) . . . . ?
Fe1A N9A C10A C13A -57.7(12) . . . . ?
Fe1A N20A C21A C22A 179.4(7) . . . . ?
Fe1A N20A C21A C24A -57.0(11) . . . . ?
Fe1A N30A C31A C32A 175.1(7) . . . . ?
Fe1A N30A C31A C36A -6.2(10) . . . . ?
Fe1A N30A C35A C34A -177.2(7) . . . . ?
Fe1A N30A C35A C45A 1.0(10) . . . . ?
Fe1A N37A C38A C39A 3.9(18) . . . . ?
Fe1A N37A C38A C43A -174.6(8) . . . . ?
Fe1A N46A C47A C48A -1.9(17) . . . . ?
Fe1A N46A C47A C52A 178.4(7) . . . . ?
N2A C3A C4A C5A -3.1(15) . . . . ?
N2A C3A C8A N9A -1.3(12) . . . . ?
N2A C3A C8A O12A 178.2(8) . . . . ?
N2A C7A C19A N20A -2.7(12) . . . . ?
N2A C7A C19A O23A 177.4(9) . . . . ?
C3A N2A C7A C6A -3.4(14) . . . . ?
C3A N2A C7A C19A -178.7(8) . . . . ?
C3A C4A C5A C6A 1.1(16) . . . . ?
C3A C8A N9A Fe1A -0.1(11) . . . . ?
C3A C8A N9A C10A -179.3(8) . . . . ?
C3A C8A O12A C11A -178.3(9) . . . . ?
C4A C3A C8A N9A 176.3(10) . . . . ?
C4A C3A C8A O12A -4.3(16) . . . . ?
C4A C5A C6A C7A -0.3(16) . . . . ?
C5A C6A C7A N2A 1.4(15) . . . . ?
C5A C6A C7A C19A 175.6(10) . . . . ?
C6A C7A C19A N20A -177.6(10) . . . . ?
C6A C7A C19A O23A 2.5(16) . . . . ?
C7A N2A C3A C4A 4.2(14) . . . . ?
C7A N2A C3A C8A -178.0(8) . . . . ?
C7A C19A N20A Fe1A 2.9(11) . . . . ?
C7A C19A N20A C21A 174.9(8) . . . . ?
C7A C19A O23A C22A 177.0(9) . . . . ?
C8A C3A C4A C5A 179.6(10) . . . . ?
C8A N9A C10A C11A -2.8(10) . . . . ?
C8A N9A C10A C13A 121.3(9) . . . . ?
N9A Fe1A N2A C3A -1.8(7) . . . . ?
N9A Fe1A N2A C7A 178.3(8) . . . . ?
N9A C8A O12A C11A 1.1(12) . . . . ?
N9A C10A C11A O12A 3.4(10) . . . . ?
N9A C10A C13A C14A 112.1(10) . . . . ?
N9A C10A C13A C18A -65.5(11) . . . . ?
C10A C11A O12A C8A -2.8(10) . . . . ?
C10A C13A C14A C15A -177.6(9) . . . . ?
C10A C13A C18A C17A 175.8(8) . . . . ?
C11A C10A C13A C14A -132.4(9) . . . . ?
C11A C10A C13A C18A 50.0(12) . . . . ?
O12A C8A N9A Fe1A -179.5(7) . . . . ?
O12A C8A N9A C10A 1.2(12) . . . . ?
C13A C10A C11A O12A -115.6(9) . . . . ?
C13A C14A C15A C16A 1.7(16) . . . . ?
C14A C13A C18A C17A -1.9(14) . . . . ?
C14A C15A C16A C17A -1.6(16) . . . . ?
C15A C16A C17A C18A -0.2(15) . . . . ?
C16A C17A C18A C13A 2.0(15) . . . . ?
C18A C13A C14A C15A 0.1(14) . . . . ?
C19A N20A C21A C22A 10.1(10) . . . . ?
C19A N20A C21A C24A 133.6(8) . . . . ?
N20A Fe1A N2A C3A 180.0(8) . . . . ?
N20A Fe1A N2A C7A 0.1(7) . . . . ?
N20A C19A O23A C22A -2.9(12) . . . . ?
N20A C21A C22A O23A -11.5(10) . . . . ?
N20A C21A C24A C25A 124.3(9) . . . . ?
N20A C21A C24A C29A -53.9(12) . . . . ?
C21A C22A O23A C19A 9.1(10) . . . . ?
C21A C24A C25A C26A -178.1(9) . . . . ?
C21A C24A C29A C28A 178.8(9) . . . . ?
C22A C21A C24A C25A -119.8(10) . . . . ?
C22A C21A C24A C29A 62.0(12) . . . . ?
O23A C19A N20A Fe1A -177.1(7) . . . . ?
O23A C19A N20A C21A -5.1(12) . . . . ?
C24A C21A C22A O23A -133.5(9) . . . . ?
C24A C25A C26A C27A -0.8(16) . . . . ?
C25A C24A C29A C28A 0.7(14) . . . . ?
C25A C26A C27A C28A 0.8(17) . . . . ?
C26A C27A C28A C29A -0.1(17) . . . . ?
C27A C28A C29A C24A -0.7(16) . . . . ?
C29A C24A C25A C26A 0.0(15) . . . . ?
N30A C31A C32A C33A 2.7(14) . . . . ?
N30A C31A C36A N37A 3.4(12) . . . . ?
N30A C31A C36A N44A -172.1(9) . . . . ?
N30A C35A C45A N46A -1.8(11) . . . . ?
N30A C35A C45A N53A 179.0(9) . . . . ?
C31A N30A C35A C34A -0.6(13) . . . . ?
C31A N30A C35A C45A 177.7(7) . . . . ?
C31A C32A C33A C34A -1.6(15) . . . . ?
C31A C36A N37A Fe1A 0.5(10) . . . . ?
C31A C36A N37A C38A -175.5(8) . . . . ?
C31A C36A N44A C43A 175.2(9) . . . . ?
C32A C31A C36A N37A -178.0(9) . . . . ?
C32A C31A C36A N44A 6.5(16) . . . . ?
C32A C33A C34A C35A -0.5(15) . . . . ?
C33A C34A C35A N30A 1.6(14) . . . . ?
C33A C34A C35A C45A -176.2(9) . . . . ?
C34A C35A C45A N46A 176.2(9) . . . . ?
C34A C35A C45A N53A -3.0(16) . . . . ?
C35A N30A C31A C32A -1.6(13) . . . . ?
C35A N30A C31A C36A 177.1(8) . . . . ?
C35A C45A N46A Fe1A 1.8(10) . . . . ?
C35A C45A N46A C47A -178.4(8) . . . . ?
C35A C45A N53A C52A 179.0(9) . . . . ?
C36A C31A C32A C33A -175.8(9) . . . . ?
C36A N37A C38A C39A 177.9(10) . . . . ?
C36A N37A C38A C43A -0.5(10) . . . . ?
N37A Fe1A N2A C3A 88.9(7) . . . . ?
N37A Fe1A N2A C7A -91.0(7) . . . . ?
N37A C36A N44A C43A -0.6(10) . . . . ?
N37A C38A C39A C40A -177.0(10) . . . . ?
N37A C38A C43A C42A 178.2(8) . . . . ?
N37A C38A C43A N44A 0.2(10) . . . . ?
C38A C39A C40A C41A -1.4(15) . . . . ?
C38A C43A N44A C36A 0.3(10) . . . . ?
C39A C38A C43A C42A -0.5(14) . . . . ?
C39A C38A C43A N44A -178.5(9) . . . . ?
C39A C40A C41A C42A 0.6(16) . . . . ?
C40A C41A C42A C43A 0.3(15) . . . . ?
C41A C42A C43A C38A -0.3(14) . . . . ?
C41A C42A C43A N44A 177.2(10) . . . . ?
C42A C43A N44A C36A -177.5(10) . . . . ?
C43A C38A C39A C40A 1.3(14) . . . . ?
N44A C36A N37A Fe1A 176.8(6) . . . . ?
N44A C36A N37A C38A 0.7(10) . . . . ?
C45A N46A C47A C48A 178.4(10) . . . . ?
C45A N46A C47A C52A -1.3(10) . . . . ?
N46A Fe1A N2A C3A -89.7(7) . . . . ?
N46A Fe1A N2A C7A 90.4(7) . . . . ?
N46A C45A N53A C52A -0.1(10) . . . . ?
N46A C47A C48A C49A 178.4(9) . . . . ?
N46A C47A C52A C51A -177.0(8) . . . . ?
N46A C47A C52A N53A 1.2(10) . . . . ?
C47A C48A C49A C50A 0.0(15) . . . . ?
C47A C52A N53A C45A -0.7(10) . . . . ?
C48A C47A C52A C51A 3.2(14) . . . . ?
C48A C47A C52A N53A -178.5(8) . . . . ?
C48A C49A C50A C51A 0.7(16) . . . . ?
C49A C50A C51A C52A 0.5(15) . . . . ?
C50A C51A C52A C47A -2.4(14) . . . . ?
C50A C51A C52A N53A 179.8(9) . . . . ?
C51A C52A N53A C45A 177.4(10) . . . . ?
C52A C47A C48A C49A -1.9(14) . . . . ?
N53A C45A N46A Fe1A -178.9(6) . . . . ?
N53A C45A N46A C47A 0.9(10) . . . . ?
Fe1B N2B C3B C4B 175.3(7) . . . . ?
Fe1B N2B C3B C8B -2.4(10) . . . . ?
Fe1B N2B C7B C6B -173.9(7) . . . . ?
Fe1B N2B C7B C19B 3.4(10) . . . . ?
Fe1B N9B C10B C11B 177.7(7) . . . . ?
Fe1B N9B C10B C13B -57.9(12) . . . . ?
Fe1B N20B C21B C22B 179.2(7) . . . . ?
Fe1B N20B C21B C24B -57.8(12) . . . . ?
Fe1B N30B C31B C32B -178.9(7) . . . . ?
Fe1B N30B C31B C36B -0.2(10) . . . . ?
Fe1B N30B C35B C34B 177.1(7) . . . . ?
Fe1B N30B C35B C45B -4.5(10) . . . . ?
Fe1B N37B C38B C39B 4.7(17) . . . . ?
Fe1B N37B C38B C43B -175.7(8) . . . . ?
Fe1B N46B C47B C48B 1.2(18) . . . . ?
Fe1B N46B C47B C52B -177.5(8) . . . . ?
N2B C3B C4B C5B -0.9(14) . . . . ?
N2B C3B C8B N9B -0.3(12) . . . . ?
N2B C3B C8B O12B 179.9(9) . . . . ?
N2B C7B C19B N20B -2.3(12) . . . . ?
N2B C7B C19B O23B 177.6(8) . . . . ?
C3B N2B C7B C6B 2.0(14) . . . . ?
C3B N2B C7B C19B 179.3(8) . . . . ?
C3B C4B C5B C6B 1.2(15) . . . . ?
C3B C8B N9B Fe1B 2.6(11) . . . . ?
C3B C8B N9B C10B 172.6(8) . . . . ?
C3B C8B O12B C11B 179.7(9) . . . . ?
C4B C3B C8B N9B -177.6(10) . . . . ?
C4B C3B C8B O12B 2.5(16) . . . . ?
C4B C5B C6B C7B 0.1(15) . . . . ?
C5B C6B C7B N2B -1.7(14) . . . . ?
C5B C6B C7B C19B -178.3(9) . . . . ?
C6B C7B C19B N20B 174.6(10) . . . . ?
C6B C7B C19B O23B -5.5(16) . . . . ?
C7B N2B C3B C4B -0.7(13) . . . . ?
C7B N2B C3B C8B -178.4(8) . . . . ?
C7B C19B N20B Fe1B 0.4(11) . . . . ?
C7B C19B N20B C21B -178.0(8) . . . . ?
C7B C19B O23B C22B 180.0(9) . . . . ?
C8B C3B C4B C5B 176.2(10) . . . . ?
C8B N9B C10B C11B 11.1(10) . . . . ?
C8B N9B C10B C13B 135.5(9) . . . . ?
N9B Fe1B N2B C3B 3.0(7) . . . . ?
N9B Fe1B N2B C7B 179.0(8) . . . . ?
N9B C8B O12B C11B -0.1(12) . . . . ?
N9B C10B C11B O12B -10.9(10) . . . . ?
N9B C10B C13B C14B 119.3(10) . . . . ?
N9B C10B C13B C18B -60.9(12) . . . . ?
C10B C11B O12B C8B 7.3(10) . . . . ?
C10B C13B C14B C15B 178.6(10) . . . . ?
C10B C13B C18B C17B 180.0(9) . . . . ?
C11B C10B C13B C14B -123.5(10) . . . . ?
C11B C10B C13B C18B 56.3(12) . . . . ?
O12B C8B N9B Fe1B -177.6(7) . . . . ?
O12B C8B N9B C10B -7.5(12) . . . . ?
C13B C10B C11B O12B -134.4(8) . . . . ?
C13B C14B C15B C16B 1.5(17) . . . . ?
C14B C13B C18B C17B -0.2(14) . . . . ?
C14B C15B C16B C17B -0.2(18) . . . . ?
C15B C16B C17B C18B -1.3(18) . . . . ?
C16B C17B C18B C13B 1.5(16) . . . . ?
C18B C13B C14B C15B -1.3(15) . . . . ?
C19B N20B C21B C22B -2.9(10) . . . . ?
C19B N20B C21B C24B 120.1(9) . . . . ?
N20B Fe1B N2B C3B -178.7(7) . . . . ?
N20B Fe1B N2B C7B -2.7(7) . . . . ?
N20B C19B O23B C22B -0.1(12) . . . . ?
N20B C21B C22B O23B 2.9(10) . . . . ?
N20B C21B C24B C25B 113.4(10) . . . . ?
N20B C21B C24B C29B -63.8(11) . . . . ?
C21B C22B O23B C19B -1.8(10) . . . . ?
C21B C24B C25B C26B -175.3(9) . . . . ?
C21B C24B C29B C28B 175.0(8) . . . . ?
C22B C21B C24B C25B -132.0(10) . . . . ?
C22B C21B C24B C29B 50.8(12) . . . . ?
O23B C19B N20B Fe1B -179.5(7) . . . . ?
O23B C19B N20B C21B 2.1(12) . . . . ?
C24B C21B C22B O23B -115.3(9) . . . . ?
C24B C25B C26B C27B -0.1(15) . . . . ?
C25B C24B C29B C28B -2.3(14) . . . . ?
C25B C26B C27B C28B -1.2(15) . . . . ?
C26B C27B C28B C29B 0.8(15) . . . . ?
C27B C28B C29B C24B 0.9(14) . . . . ?
C29B C24B C25B C26B 1.8(14) . . . . ?
N30B C31B C32B C33B 2.9(14) . . . . ?
N30B C31B C36B N37B 0.7(11) . . . . ?
N30B C31B C36B N44B -177.5(9) . . . . ?
N30B C35B C45B N46B 2.5(12) . . . . ?
N30B C35B C45B N53B -176.1(9) . . . . ?
C31B N30B C35B C34B 0.9(13) . . . . ?
C31B N30B C35B C45B 179.3(8) . . . . ?
C31B C32B C33B C34B -1.3(15) . . . . ?
C31B C36B N37B Fe1B -0.8(10) . . . . ?
C31B C36B N37B C38B -177.2(8) . . . . ?
C31B C36B N44B C43B 177.2(9) . . . . ?
C32B C31B C36B N37B 179.2(9) . . . . ?
C32B C31B C36B N44B 1.1(16) . . . . ?
C32B C33B C34B C35B -0.3(15) . . . . ?
C33B C34B C35B N30B 0.6(14) . . . . ?
C33B C34B C35B C45B -177.4(10) . . . . ?
C34B C35B C45B N46B -179.3(10) . . . . ?
C34B C35B C45B N53B 2.2(17) . . . . ?
C35B N30B C31B C32B -2.7(13) . . . . ?
C35B N30B C31B C36B 176.0(8) . . . . ?
C35B C45B N46B Fe1B 0.4(11) . . . . ?
C35B C45B N46B C47B -177.2(8) . . . . ?
C35B C45B N53B C52B 177.3(9) . . . . ?
C36B C31B C32B C33B -175.4(9) . . . . ?
C36B N37B C38B C39B 179.4(10) . . . . ?
C36B N37B C38B C43B -1.0(10) . . . . ?
N37B Fe1B N2B C3B 92.7(7) . . . . ?
N37B Fe1B N2B C7B -91.2(7) . . . . ?
N37B C36B N44B C43B -1.1(11) . . . . ?
N37B C38B C39B C40B -179.7(9) . . . . ?
N37B C38B C43B C42B -179.9(9) . . . . ?
N37B C38B C43B N44B 0.4(10) . . . . ?
C38B C39B C40B C41B -1.3(15) . . . . ?
C38B C43B N44B C36B 0.4(10) . . . . ?
C39B C38B C43B C42B -0.2(15) . . . . ?
C39B C38B C43B N44B -180.0(8) . . . . ?
C39B C40B C41B C42B 1.4(17) . . . . ?
C40B C41B C42B C43B -0.8(16) . . . . ?
C41B C42B C43B C38B 0.3(16) . . . . ?
C41B C42B C43B N44B 179.9(10) . . . . ?
C42B C43B N44B C36B -179.3(10) . . . . ?
C43B C38B C39B C40B 0.7(14) . . . . ?
N44B C36B N37B Fe1B 177.7(6) . . . . ?
N44B C36B N37B C38B 1.3(10) . . . . ?
C45B N46B C47B C48B 177.6(10) . . . . ?
C45B N46B C47B C52B -1.1(10) . . . . ?
N46B Fe1B N2B C3B -86.9(7) . . . . ?
N46B Fe1B N2B C7B 89.1(7) . . . . ?
N46B C45B N53B C52B -1.3(11) . . . . ?
N46B C47B C48B C49B -177.3(10) . . . . ?
N46B C47B C52B C51B 177.6(9) . . . . ?
N46B C47B C52B N53B 0.4(10) . . . . ?
C47B C48B C49B C50B 0.1(16) . . . . ?
C47B C52B N53B C45B 0.6(10) . . . . ?
C48B C47B C52B C51B -1.3(14) . . . . ?
C48B C47B C52B N53B -178.6(8) . . . . ?
C48B C49B C50B C51B -1.8(17) . . . . ?
C49B C50B C51B C52B 1.8(16) . . . . ?
C50B C51B C52B C47B -0.2(15) . . . . ?
C50B C51B C52B N53B 176.2(10) . . . . ?
C51B C52B N53B C45B -176.3(10) . . . . ?
C52B C47B C48B C49B 1.3(14) . . . . ?
N53B C45B N46B Fe1B 179.2(6) . . . . ?
N53B C45B N46B C47B 1.5(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9773(14)
2 0.0227(14)
