#------------------------------------------------------------------------------
#$Date: 2023-12-01 15:27:49 +0100 (Fri 01 de Dec de 2023) $
#$Revision: 287933 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/96/7709641.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_7709641
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         'C34 H46 Fe N6 O2 S2, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C36 H49 Cl2 Fe N7 O10 S2'
_chemical_formula_weight         930.69
_chemical_name_systematic
'[2,6-Bis((S)-4-isopropyl-4,5-dihydrothiazol-2-yl)pyridine]- [2,6-Bis((R)-4-isopropyl-4,5-dihydroxazol-2-yl)pyridine]iron(II) diperchlorate acetonitrile solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-01-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.246(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3515(1)
_cell_length_b                   18.6328(3)
_cell_length_c                   20.5925(3)
_cell_measurement_reflns_used    18190
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      72.21
_cell_measurement_theta_min      4.73
_cell_volume                     4256.42(10)
_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      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  14.00   1.00    7.50    --  -41.04  57.00  30.00   31
  2  ω    -68.00 -42.00   1.00    7.50    --  -41.04  57.00  30.00   26
  3  ω    -31.00  68.00   1.00    7.50    --   41.04 -57.00-150.00   99
  4  ω     12.00 105.00   1.00    7.50    --   41.04  64.00  37.53   93
  5  ω     43.00 101.00   1.00    7.50    --   41.04  57.00 120.00   58
  6  ω     12.00 114.00   1.00    7.50    --   41.04  64.00 -13.71  102
  7  ω     13.00  65.00   1.00    7.50    --   41.04  57.00 -60.00   52
  8  ω     13.00 101.00   1.00    7.50    --   41.04  63.00 -46.38   88
  9  ω     83.00 110.00   1.00   25.00    --  103.83 -65.00 -22.33   27
 10  ω     68.00  95.00   1.00   25.00    --  103.83 -65.00 153.71   27
 11  ω     64.00  91.00   1.00   25.00    --  103.83 -65.00-137.97   27
 12  ω     29.00 126.00   1.00   25.00    --  103.83 -30.00  60.00   97
 13  ω     76.00 101.00   1.00   25.00    --  103.83 -65.00 -39.15   25
 14  ω     54.00 121.00   1.00   25.00    --  103.83 -65.00-164.73   67
 15  ω     79.00 106.00   1.00   25.00    --  103.83 -30.00-180.00   27
 16  ω     22.00 123.00   1.00   25.00    --  103.83 -15.00 -90.00  101
 17  ω     31.00 110.00   1.00   25.00    --  103.83 -65.00 -58.41   79
 18  ω     60.00 108.00   1.00   25.00    --  103.83 -65.00  27.34   48
 19  ω     70.00 100.00   1.00   25.00    --  103.83 -65.00 171.15   30
 20  ω     68.00 102.00   1.00   25.00    --  103.83 -65.00-110.33   34
 21  ω     47.00 120.00   1.00   25.00    --  103.83 -30.00 -30.00   73
 22  ω     75.00 100.00   1.00   25.00    --  103.83 -65.00 -12.51   25
 23  ω     27.00 144.00   1.00   25.00    --  103.83 -15.00 150.00  117
 24  ω     74.00 101.00   1.00   25.00    --  103.83 -65.00-120.68   27
 25  ω     68.00 100.00   1.00   25.00    --  103.83 -65.00 122.52   32
 26  ω     59.00  84.00   1.00   25.00    --  103.83 -65.00  -6.12   25
 27  ω     72.00  97.00   1.00   25.00    --  103.83 -65.00 -14.03   25
 28  ω     69.00 106.00   1.00   25.00    --  103.83 -65.00  76.51   37
;
_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      -0.0834829000
_diffrn_orient_matrix_UB_12      -0.0317396000
_diffrn_orient_matrix_UB_13      -0.0621753000
_diffrn_orient_matrix_UB_21      -0.0448959000
_diffrn_orient_matrix_UB_22      0.0759489000
_diffrn_orient_matrix_UB_23      -0.0222162000
_diffrn_orient_matrix_UB_31      0.1015469000
_diffrn_orient_matrix_UB_32      0.0074164000
_diffrn_orient_matrix_UB_33      -0.0387520000
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37789
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         72.461
_diffrn_reflns_theta_min         3.985
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.445
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.306
_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            violet
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 6491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         15763
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0917P)²+5.0965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                15143
_reflns_number_total             15763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00393g2.cif
_cod_data_source_block           ns467
_cod_database_code               7709641
_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.
;
_reflns_odcompleteness_completeness 97.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Restrained distances
 Cl4A-O47A
 1.42819 with sigma of 0.02
 Cl4A-O48A
 1.42819 with sigma of 0.02
 Cl4A-O49A
 1.42819 with sigma of 0.02
 Cl4A-O50A
 1.42819 with sigma of 0.02
 Cl4B-O47B
 1.42819 with sigma of 0.02
 Cl4B-O48B
 1.42819 with sigma of 0.02
 Cl4B-O49B
 1.42819 with sigma of 0.02
 Cl4B-O50B
 1.42819 with sigma of 0.02
 O47A-O48A
 2.332234 with sigma of 0.02
 O47A-O49A
 2.332234 with sigma of 0.02
 O47A-O50A
 2.332234 with sigma of 0.02
 O48A-O49A
 2.332234 with sigma of 0.02
 O48A-O50A
 2.332234 with sigma of 0.02
 O49A-O50A
 2.332234 with sigma of 0.02
 Cl5A-O52A
 1.42819 with sigma of 0.02
 Cl5A-O53A
 1.42819 with sigma of 0.02
 Cl5A-O54A
 1.42819 with sigma of 0.02
 Cl5A-O55A
 1.42819 with sigma of 0.02
 Cl5B-O52B
 1.42819 with sigma of 0.02
 Cl5B-O53B
 1.42819 with sigma of 0.02
 Cl5B-O54B
 1.42819 with sigma of 0.02
 Cl5B-O55B
 1.42819 with sigma of 0.02
 O52A-O53A
 2.332234 with sigma of 0.02
 O52A-O54A
 2.332234 with sigma of 0.02
 O52A-O55A
 2.332234 with sigma of 0.02
 O53A-O54A
 2.332234 with sigma of 0.02
 O53A-O55A
 2.332234 with sigma of 0.02
 O54A-O55A
 2.332234 with sigma of 0.02
 O52B-O53B
 2.332234 with sigma of 0.02
 O52B-O54B
 2.332234 with sigma of 0.02
 O52B-O55B
 2.332234 with sigma of 0.02
 O53B-O54B
 2.332234 with sigma of 0.02
 O53B-O55B
 2.332234 with sigma of 0.02
 O54B-O55B
 2.332234 with sigma of 0.02
 Cl5C-O57A
 1.42819 with sigma of 0.02
 Cl5C-O58A
 1.42819 with sigma of 0.02
 Cl5C-O59A
 1.42819 with sigma of 0.02
 Cl5C-O60A
 1.42819 with sigma of 0.02
 Cl5D-O57B
 1.42819 with sigma of 0.02
 Cl5D-O58B
 1.42819 with sigma of 0.02
 Cl5D-O59B
 1.42819 with sigma of 0.02
 Cl5D-O60B
 1.42819 with sigma of 0.02
 O57A-O58A
 2.332234 with sigma of 0.02
 O57A-O59A
 2.332234 with sigma of 0.02
 O57A-O60A
 2.332234 with sigma of 0.02
 O58A-O59A
 2.332234 with sigma of 0.02
 O58A-O60A
 2.332234 with sigma of 0.02
 O59A-O60A
 2.332234 with sigma of 0.02
 Cl6A-O62A
 1.42819 with sigma of 0.02
 Cl6A-O63A
 1.42819 with sigma of 0.02
 Cl6A-O64A
 1.42819 with sigma of 0.02
 Cl6A-O65A
 1.42819 with sigma of 0.02
 Cl6B-O62B
 1.42819 with sigma of 0.02
 Cl6B-O63B
 1.42819 with sigma of 0.02
 Cl6B-O64B
 1.42819 with sigma of 0.02
 Cl6B-O65B
 1.42819 with sigma of 0.02
 Cl6C-O62C
 1.42819 with sigma of 0.02
 Cl6C-O63C
 1.42819 with sigma of 0.02
 Cl6C-O64C
 1.42819 with sigma of 0.02
 O62A-O63A
 2.332234 with sigma of 0.02
 O62A-O64A
 2.332234 with sigma of 0.02
 O62A-O65A
 2.332234 with sigma of 0.02
 O63A-O64A
 2.332234 with sigma of 0.02
 O63A-O65A
 2.332234 with sigma of 0.02
 O64A-O65A
 2.332234 with sigma of 0.02
 O62B-O63B
 2.332234 with sigma of 0.02
 O62B-O64B
 2.332234 with sigma of 0.02
 O63B-O64B
 2.332234 with sigma of 0.02
 O63B-O65B
 2.332234 with sigma of 0.02
 O64B-O65B
 2.332234 with sigma of 0.02
 O62C-O63C
 2.332234 with sigma of 0.02
 O62C-O64C
 2.332234 with sigma of 0.02
 O63C-O64C
 2.332234 with sigma of 0.02
 C66A-C67
 1.48 with sigma of 0.02
 C67-N68A
 1.15 with sigma of 0.02
 C66A-N68A
 2.63 with sigma of 0.02
 C66B-C67
 1.48 with sigma of 0.02
 C67-N68B
 1.15 with sigma of 0.02
 C66B-N68B
 2.63 with sigma of 0.02
 C69A-C70
 1.48 with sigma of 0.02
 C70-N71A
 1.15 with sigma of 0.02
 C69A-N71A
 2.63 with sigma of 0.02
 C69B-C70
 1.48 with sigma of 0.02
 C70-N71B
 1.15 with sigma of 0.02
 C69B-N71B
 2.63 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl6A \\sim O62A \\sim O63A \\sim O64A \\sim O65A: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
Cl6B \\sim O62B \\sim O63B \\sim O64B \\sim O65B: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
Cl6C \\sim O62C \\sim O63C \\sim O64C \\sim O65C: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
4. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: Cl4A(0.67) O47A(0.67) O48A(0.67) O49A(0.67) O50A(0.67) Cl4B(0.33)
 O47B(0.33) O48B(0.33) O49B(0.33) O50B(0.33) Cl5A(0.43) O52A(0.43) O53A(0.43)
 O54A(0.43) O55A(0.43) Cl5B(0.57) O52B(0.57) O53B(0.57) O54B(0.57) O55B(0.57)
 Cl5C(0.53) O57A(0.53) O58A(0.53) O59A(0.53) O60A(0.53) Cl5D(0.47) O57B(0.47)
 O58B(0.47) O59B(0.47) O60B(0.47) Cl6A(0.34) O62A(0.34) O63A(0.34) O64A(0.34)
 O65A(0.34) Cl6B(0.33) O62B(0.33) O63B(0.33) O64B(0.33) O65B(0.33) Cl6C(0.33)
 O62C(0.33) O63C(0.33) O64C(0.33) O65C(0.33) C66A(0.52) H66A(0.52) H66B(0.52)
 H66C(0.52) N68A(0.52) C66B(0.48) H66D(0.48) H66E(0.48) H66F(0.48) N68B(0.48)
 C69A(0.59) H69A(0.59) H69B(0.59) H69C(0.59) N71A(0.59) C69B(0.41) H69D(0.41)
 H69E(0.41) H69F(0.41) N71B(0.41)
5.a Ternary CH refined with riding coordinates:
 C10A(H10A), C13A(H13A), C18A(H18A), C21A(H21A), C32A(H32A), C35A(H35A),
 C40A(H40A), C43A(H43A), C10B(H10B), C13B(H13B), C18B(H18B), C21B(H21B),
 C32B(H32B), C35B(H35B), C40B(H40B), C43B(H43B)
5.b Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C19A(H19A,H19B), C33A(H33A,H33B), C41A(H41A,H41B), C11B(H11C,
 H11D), C19B(H19C,H19D), C33B(H33C,H33D), C41B(H41C,H41D)
5.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C26A(H26A), C27A(H27A), C28A(H28A), C4B(H4B),
 C5B(H5B), C6B(H6B), C26B(H26B), C27B(H27B), C28B(H28B)
5.d Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C22A(H22A,H22B,H22C), C23A(H23A,
 H23B,H23C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C44A(H44A,H44B,H44C),
 C45A(H45A,H45B,H45C), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F), C22B(H22D,
 H22E,H22F), C23B(H23D,H23E,H23F), C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F),
 C44B(H44D,H44E,H44F), C45B(H45D,H45E,H45F), C66A(H66A,H66B,H66C), C66B(H66D,
 H66E,H66F), C69A(H69A,H69B,H69C), C69B(H69D,H69E,H69F)
;
_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 2.678
_oxdiff_exptl_absorpt_empirical_full_min 0.580
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.78900(7) 0.52525(4) 0.30688(4) 0.0230(2) Uani 1 1 d . . . . .
N2A N 0.8542(4) 0.4515(3) 0.3696(2) 0.0251(9) Uani 1 1 d . . . . .
C3A C 0.9398(5) 0.4675(3) 0.4237(3) 0.0293(12) Uani 1 1 d . . . . .
C4A C 0.9881(6) 0.4157(4) 0.4702(3) 0.0352(13) Uani 1 1 d . . . . .
H4A H 1.045274 0.427554 0.508100 0.042 Uiso 1 1 calc R U . . .
C5A C 0.9484(7) 0.3461(4) 0.4581(4) 0.0412(15) Uani 1 1 d . . . . .
H5A H 0.981456 0.310021 0.487605 0.049 Uiso 1 1 calc R U . . .
C6A C 0.8605(6) 0.3292(4) 0.4032(3) 0.0377(14) Uani 1 1 d . . . . .
H6A H 0.832842 0.282305 0.395548 0.045 Uiso 1 1 calc R U . . .
C7A C 0.8147(5) 0.3835(3) 0.3599(3) 0.0272(11) Uani 1 1 d . . . . .
C8A C 0.9649(5) 0.5439(3) 0.4227(3) 0.0299(12) Uani 1 1 d . . . . .
N9A N 0.9096(5) 0.5810(3) 0.3722(2) 0.0280(10) Uani 1 1 d . . . . .
C10A C 0.9516(7) 0.6565(3) 0.3823(4) 0.0400(15) Uani 1 1 d . . . . .
H10A H 0.881885 0.688715 0.377079 0.048 Uiso 1 1 calc R U . . .
C11A C 1.0192(7) 0.6553(4) 0.4558(4) 0.0438(16) Uani 1 1 d . . . . .
H11A H 1.096274 0.679610 0.461285 0.053 Uiso 1 1 calc R U . . .
H11B H 0.971897 0.678482 0.483914 0.053 Uiso 1 1 calc R U . . .
O12A O 1.0363(4) 0.5782(3) 0.4725(2) 0.0412(11) Uani 1 1 d . . . . .
C13A C 1.0282(7) 0.6771(4) 0.3329(4) 0.0442(17) Uani 1 1 d . . . . .
H13A H 0.981026 0.667192 0.288210 0.053 Uiso 1 1 calc R U . . .
C14A C 1.1450(7) 0.6358(5) 0.3414(5) 0.057(2) Uani 1 1 d . . . . .
H14A H 1.197688 0.649500 0.382377 0.085 Uiso 1 1 calc R U . . .
H14B H 1.182920 0.646436 0.304989 0.085 Uiso 1 1 calc R U . . .
H14C H 1.128734 0.585298 0.342050 0.085 Uiso 1 1 calc R U . . .
C15A C 1.0523(9) 0.7581(4) 0.3382(5) 0.060(2) Uani 1 1 d . . . . .
H15A H 0.976972 0.783491 0.329002 0.091 Uiso 1 1 calc R U . . .
H15B H 1.099254 0.771982 0.306587 0.091 Uiso 1 1 calc R U . . .
H15C H 1.095659 0.769581 0.382239 0.091 Uiso 1 1 calc R U . . .
C16A C 0.7227(6) 0.3817(3) 0.2974(3) 0.0305(12) Uani 1 1 d . . . . .
N17A N 0.6937(4) 0.4404(3) 0.2660(2) 0.0282(10) Uani 1 1 d . . . . .
C18A C 0.6002(6) 0.4246(4) 0.2054(3) 0.0356(14) Uani 1 1 d . . . . .
H18A H 0.627664 0.442156 0.166223 0.043 Uiso 1 1 calc R U . . .
C19A C 0.6007(7) 0.3412(4) 0.2053(4) 0.0426(16) Uani 1 1 d . . . . .
H19A H 0.519257 0.322532 0.198877 0.051 Uiso 1 1 calc R U . . .
H19B H 0.637716 0.322862 0.170294 0.051 Uiso 1 1 calc R U . . .
O20A O 0.6717(5) 0.3212(3) 0.2710(2) 0.0422(11) Uani 1 1 d . . . . .
C21A C 0.4794(6) 0.4614(4) 0.2089(4) 0.0420(15) Uani 1 1 d . . . . .
H21A H 0.498101 0.511692 0.220702 0.050 Uiso 1 1 calc R U . . .
C22A C 0.3937(8) 0.4616(7) 0.1409(5) 0.074(3) Uani 1 1 d . . . . .
H22A H 0.426940 0.490736 0.110793 0.111 Uiso 1 1 calc R U . . .
H22B H 0.317119 0.480826 0.145018 0.111 Uiso 1 1 calc R U . . .
H22C H 0.383103 0.413425 0.124225 0.111 Uiso 1 1 calc R U . . .
C23A C 0.4233(7) 0.4304(5) 0.2629(4) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.360324 0.461661 0.270478 0.082 Uiso 1 1 calc R U . . .
H23B H 0.483731 0.425938 0.303106 0.082 Uiso 1 1 calc R U . . .
H23C H 0.390259 0.384010 0.249506 0.082 Uiso 1 1 calc R U . . .
N24A N 0.7215(4) 0.5965(3) 0.2437(2) 0.0283(10) Uani 1 1 d . . . . .
C25A C 0.7664(5) 0.6068(3) 0.1889(3) 0.0289(12) Uani 1 1 d . . . . .
C26A C 0.7127(6) 0.6528(4) 0.1387(3) 0.0353(14) Uani 1 1 d . . . . .
H26A H 0.743311 0.658202 0.100532 0.042 Uiso 1 1 calc R U . . .
C27A C 0.6112(7) 0.6909(4) 0.1471(3) 0.0421(16) Uani 1 1 d . . . . .
H27A H 0.574129 0.723101 0.114696 0.051 Uiso 1 1 calc R U . . .
C28A C 0.5658(6) 0.6808(4) 0.2036(3) 0.0360(14) Uani 1 1 d . . . . .
H28A H 0.497895 0.705803 0.209404 0.043 Uiso 1 1 calc R U . . .
C29A C 0.6230(6) 0.6330(4) 0.2512(3) 0.0326(13) Uani 1 1 d . . . . .
C30A C 0.8741(6) 0.5607(4) 0.1931(3) 0.0323(13) Uani 1 1 d . . . . .
N31A N 0.9002(4) 0.5175(3) 0.2422(3) 0.0312(11) Uani 1 1 d . . . . .
C32A C 1.0124(6) 0.4748(4) 0.2434(4) 0.0366(14) Uani 1 1 d . . . . .
H32A H 1.063857 0.478024 0.287966 0.044 Uiso 1 1 calc R U . . .
C33A C 1.0789(6) 0.5114(4) 0.1932(4) 0.0444(16) Uani 1 1 d . . . . .
H33A H 1.110813 0.475321 0.167657 0.053 Uiso 1 1 calc R U . . .
H33B H 1.145294 0.540359 0.216831 0.053 Uiso 1 1 calc R U . . .
S34A S 0.96950(17) 0.56755(11) 0.13842(9) 0.0466(4) Uani 1 1 d . . . . .
C35A C 0.9815(6) 0.3953(4) 0.2279(4) 0.0415(15) Uani 1 1 d . . . . .
H35A H 0.934487 0.378881 0.259873 0.050 Uiso 1 1 calc R U . . .
C36A C 0.9076(7) 0.3810(5) 0.1599(4) 0.0503(18) Uani 1 1 d . . . . .
H36A H 0.834324 0.408225 0.153405 0.075 Uiso 1 1 calc R U . . .
H36B H 0.888774 0.330731 0.155473 0.075 Uiso 1 1 calc R U . . .
H36C H 0.952434 0.394675 0.127253 0.075 Uiso 1 1 calc R U . . .
C37A C 1.0971(7) 0.3503(4) 0.2395(5) 0.0519(19) Uani 1 1 d . . . . .
H37A H 1.076723 0.300721 0.230699 0.078 Uiso 1 1 calc R U . . .
H37B H 1.139767 0.355566 0.284754 0.078 Uiso 1 1 calc R U . . .
H37C H 1.147220 0.366376 0.210235 0.078 Uiso 1 1 calc R U . . .
C38A C 0.5857(6) 0.6091(3) 0.3117(3) 0.0325(13) Uani 1 1 d . . . . .
N39A N 0.6514(5) 0.5601(3) 0.3463(2) 0.0299(10) Uani 1 1 d . . . . .
C40A C 0.6027(6) 0.5363(4) 0.4049(3) 0.0350(13) Uani 1 1 d . . . . .
H40A H 0.596623 0.483878 0.404093 0.042 Uiso 1 1 calc R U . . .
C41A C 0.4743(6) 0.5681(4) 0.3981(3) 0.0444(16) Uani 1 1 d . . . . .
H41A H 0.465291 0.588857 0.439928 0.053 Uiso 1 1 calc R U . . .
H41B H 0.414225 0.530717 0.385769 0.053 Uiso 1 1 calc R U . . .
S42A S 0.45512(16) 0.63710(10) 0.33355(9) 0.0452(4) Uani 1 1 d . . . . .
C43A C 0.6880(7) 0.5589(4) 0.4699(3) 0.0441(17) Uani 1 1 d . . . . .
H43A H 0.767255 0.538170 0.469499 0.053 Uiso 1 1 calc R U . . .
C44A C 0.7044(7) 0.6404(5) 0.4770(4) 0.0510(18) Uani 1 1 d . . . . .
H44A H 0.739772 0.658228 0.441726 0.076 Uiso 1 1 calc R U . . .
H44B H 0.756409 0.651184 0.519001 0.076 Uiso 1 1 calc R U . . .
H44C H 0.627430 0.662676 0.474599 0.076 Uiso 1 1 calc R U . . .
C45A C 0.6445(9) 0.5257(6) 0.5291(4) 0.062(2) Uani 1 1 d . . . . .
H45A H 0.705135 0.532326 0.568947 0.093 Uiso 1 1 calc R U . . .
H45B H 0.630131 0.475320 0.521417 0.093 Uiso 1 1 calc R U . . .
H45C H 0.571251 0.548727 0.533966 0.093 Uiso 1 1 calc R U . . .
Fe1B Fe 0.80677(7) 0.50614(4) 0.80552(4) 0.02234(19) Uani 1 1 d . . . . .
N2B N 0.7420(4) 0.4321(3) 0.7444(2) 0.0278(10) Uani 1 1 d . . . . .
C3B C 0.7808(6) 0.4253(3) 0.6873(3) 0.0305(12) Uani 1 1 d . . . . .
C4B C 0.7277(6) 0.3768(4) 0.6384(3) 0.0392(15) Uani 1 1 d . . . . .
H4B H 0.756112 0.371992 0.599443 0.047 Uiso 1 1 calc R U . . .
C5B C 0.6330(7) 0.3363(4) 0.6487(3) 0.0404(15) Uani 1 1 d . . . . .
H5B H 0.595810 0.304111 0.616283 0.049 Uiso 1 1 calc R U . . .
C6B C 0.5919(7) 0.3430(4) 0.7074(4) 0.0424(16) Uani 1 1 d . . . . .
H6B H 0.527806 0.315324 0.714899 0.051 Uiso 1 1 calc R U . . .
C7B C 0.6485(6) 0.3916(3) 0.7543(3) 0.0324(13) Uani 1 1 d . . . . .
C8B C 0.8807(6) 0.4746(3) 0.6885(3) 0.0310(13) Uani 1 1 d . . . . .
N9B N 0.9094(4) 0.5182(3) 0.7380(2) 0.0295(10) Uani 1 1 d . . . . .
C10B C 1.0171(6) 0.5608(3) 0.7285(4) 0.0365(14) Uani 1 1 d . . . . .
H10B H 1.082348 0.554894 0.767761 0.044 Uiso 1 1 calc R U . . .
C11B C 1.0518(7) 0.5214(5) 0.6688(4) 0.0529(19) Uani 1 1 d . . . . .
H11C H 1.066235 0.555511 0.635742 0.063 Uiso 1 1 calc R U . . .
H11D H 1.123797 0.492638 0.683365 0.063 Uiso 1 1 calc R U . . .
O12B O 0.9459(5) 0.4748(3) 0.6410(3) 0.0456(12) Uani 1 1 d . . . . .
C13B C 0.9894(6) 0.6400(4) 0.7179(3) 0.0357(14) Uani 1 1 d . . . . .
H13B H 0.956527 0.656662 0.755565 0.043 Uiso 1 1 calc R U . . .
C14B C 1.1074(7) 0.6823(4) 0.7192(5) 0.0510(18) Uani 1 1 d . . . . .
H14D H 1.158194 0.679321 0.762781 0.077 Uiso 1 1 calc R U . . .
H14E H 1.088420 0.731605 0.708313 0.077 Uiso 1 1 calc R U . . .
H14F H 1.148558 0.662049 0.687329 0.077 Uiso 1 1 calc R U . . .
C15B C 0.8954(7) 0.6551(5) 0.6552(4) 0.0508(18) Uani 1 1 d . . . . .
H15D H 0.926543 0.641679 0.617108 0.076 Uiso 1 1 calc R U . . .
H15E H 0.876311 0.705341 0.653009 0.076 Uiso 1 1 calc R U . . .
H15F H 0.823938 0.627840 0.655940 0.076 Uiso 1 1 calc R U . . .
C16B C 0.6184(6) 0.4147(4) 0.8163(3) 0.0349(14) Uani 1 1 d . . . . .
N17B N 0.6795(5) 0.4660(3) 0.8491(3) 0.0318(11) Uani 1 1 d . . . . .
C18B C 0.6231(7) 0.4838(4) 0.9056(4) 0.0449(17) Uani 1 1 d . . . . .
H18B H 0.601396 0.534779 0.903429 0.054 Uiso 1 1 calc R U . . .
C19B C 0.5069(8) 0.4383(5) 0.8905(4) 0.057(2) Uani 1 1 d . . . . .
H19C H 0.499177 0.410168 0.928989 0.068 Uiso 1 1 calc R U . . .
H19D H 0.436472 0.468786 0.877895 0.068 Uiso 1 1 calc R U . . .
O20B O 0.5201(4) 0.3914(3) 0.8351(2) 0.0461(12) Uani 1 1 d . . . . .
C21B C 0.7072(7) 0.4687(4) 0.9717(3) 0.0410(16) Uani 1 1 d . . . . .
H21B H 0.781375 0.496171 0.973341 0.049 Uiso 1 1 calc R U . . .
C22B C 0.6498(9) 0.4953(6) 1.0278(4) 0.060(2) Uani 1 1 d . . . . .
H22D H 0.624350 0.544201 1.019375 0.091 Uiso 1 1 calc R U . . .
H22E H 0.707646 0.492627 1.069169 0.091 Uiso 1 1 calc R U . . .
H22F H 0.581377 0.465980 1.030170 0.091 Uiso 1 1 calc R U . . .
C23B C 0.7422(9) 0.3886(5) 0.9815(4) 0.059(2) Uani 1 1 d . . . . .
H23D H 0.671740 0.360755 0.983247 0.088 Uiso 1 1 calc R U . . .
H23E H 0.800648 0.382777 1.022323 0.088 Uiso 1 1 calc R U . . .
H23F H 0.775863 0.372488 0.945057 0.088 Uiso 1 1 calc R U . . .
N24B N 0.8647(4) 0.5824(3) 0.8639(2) 0.0252(9) Uani 1 1 d . . . . .
C25B C 0.8166(6) 0.6492(3) 0.8511(3) 0.0315(13) Uani 1 1 d . . . . .
C26B C 0.8576(7) 0.7060(4) 0.8928(4) 0.0405(15) Uani 1 1 d . . . . .
H26B H 0.826064 0.751832 0.883207 0.049 Uiso 1 1 calc R U . . .
C27B C 0.9470(8) 0.6936(4) 0.9494(4) 0.0460(17) Uani 1 1 d . . . . .
H27B H 0.974452 0.731157 0.978428 0.055 Uiso 1 1 calc R U . . .
C28B C 0.9953(7) 0.6252(4) 0.9626(3) 0.0387(15) Uani 1 1 d . . . . .
H28B H 1.054950 0.616359 1.000232 0.046 Uiso 1 1 calc R U . . .
C29B C 0.9526(6) 0.5710(3) 0.9184(3) 0.0299(12) Uani 1 1 d . . . . .
C30B C 0.7237(6) 0.6481(3) 0.7905(3) 0.0310(12) Uani 1 1 d . . . . .
N31B N 0.6983(4) 0.5853(3) 0.7626(2) 0.0270(10) Uani 1 1 d . . . . .
C32B C 0.5990(5) 0.5881(3) 0.7034(3) 0.0315(13) Uani 1 1 d . . . . .
H32B H 0.623695 0.560061 0.668262 0.038 Uiso 1 1 calc R U . . .
C33B C 0.5839(7) 0.6664(4) 0.6799(4) 0.0445(16) Uani 1 1 d . . . . .
H33C H 0.499094 0.677891 0.665052 0.053 Uiso 1 1 calc R U . . .
H33D H 0.623813 0.674108 0.643257 0.053 Uiso 1 1 calc R U . . .
S34B S 0.65138(17) 0.72238(9) 0.75019(10) 0.0469(4) Uani 1 1 d . . . . .
C35B C 0.4830(6) 0.5548(4) 0.7163(4) 0.0482(19) Uani 1 1 d . . . . .
H35B H 0.504581 0.508084 0.737444 0.058 Uiso 1 1 calc R U . . .
C36B C 0.4275(8) 0.5999(7) 0.7649(5) 0.075(3) Uani 1 1 d . . . . .
H36D H 0.391685 0.642453 0.742796 0.112 Uiso 1 1 calc R U . . .
H36E H 0.489416 0.613212 0.802428 0.112 Uiso 1 1 calc R U . . .
H36F H 0.366897 0.572309 0.779759 0.112 Uiso 1 1 calc R U . . .
C37B C 0.3926(7) 0.5405(5) 0.6509(5) 0.066(3) Uani 1 1 d . . . . .
H37D H 0.369186 0.585217 0.628735 0.099 Uiso 1 1 calc R U . . .
H37E H 0.322691 0.516948 0.660074 0.099 Uiso 1 1 calc R U . . .
H37F H 0.429298 0.510408 0.622917 0.099 Uiso 1 1 calc R U . . .
C38B C 0.9895(6) 0.4951(3) 0.9194(3) 0.0307(12) Uani 1 1 d . . . . .
N39B N 0.9386(4) 0.4564(3) 0.8704(2) 0.0281(10) Uani 1 1 d . . . . .
C40B C 0.9851(6) 0.3815(3) 0.8741(3) 0.0377(15) Uani 1 1 d . . . . .
H40B H 0.915983 0.348888 0.863380 0.045 Uiso 1 1 calc R U . . .
C41B C 1.0483(7) 0.3691(4) 0.9470(4) 0.0493(18) Uani 1 1 d . . . . .
H41C H 1.119034 0.339135 0.949261 0.059 Uiso 1 1 calc R U . . .
H41D H 0.994212 0.345058 0.970620 0.059 Uiso 1 1 calc R U . . .
S42B S 1.09201(17) 0.45638(10) 0.98432(8) 0.0436(4) Uani 1 1 d . . . . .
C43B C 1.0663(7) 0.3684(4) 0.8239(4) 0.0457(17) Uani 1 1 d . . . . .
H43B H 1.019699 0.381382 0.779812 0.055 Uiso 1 1 calc R U . . .
C44B C 1.1799(7) 0.4139(5) 0.8373(5) 0.058(2) Uani 1 1 d . . . . .
H44D H 1.235384 0.395554 0.875501 0.087 Uiso 1 1 calc R U . . .
H44E H 1.159591 0.462614 0.845507 0.087 Uiso 1 1 calc R U . . .
H44F H 1.216586 0.412356 0.799399 0.087 Uiso 1 1 calc R U . . .
C45B C 1.0964(10) 0.2893(5) 0.8223(5) 0.071(3) Uani 1 1 d . . . . .
H45D H 1.138669 0.280581 0.787303 0.107 Uiso 1 1 calc R U . . .
H45E H 1.023325 0.261740 0.814362 0.107 Uiso 1 1 calc R U . . .
H45F H 1.146340 0.275527 0.864078 0.107 Uiso 1 1 calc R U . . .
Cl4A Cl 0.7814(3) 0.20679(16) 0.86010(18) 0.0383(6) Uani 0.67 1 d D . P A 1
O47A O 0.8091(11) 0.2194(6) 0.7993(5) 0.079(3) Uiso 0.67 1 d D . P A 1
O48A O 0.7486(10) 0.1341(5) 0.8615(6) 0.072(3) Uiso 0.67 1 d D . P A 1
O49A O 0.8708(10) 0.2269(6) 0.9193(5) 0.054(3) Uiso 0.67 1 d D . P A 1
O50A O 0.6780(8) 0.2515(5) 0.8663(5) 0.058(2) Uiso 0.67 1 d D . P A 1
Cl4B Cl 0.7683(8) 0.1988(5) 0.8799(4) 0.052(2) Uiso 0.33 1 d D . P B 2
O47B O 0.735(3) 0.2372(18) 0.8178(14) 0.123(11) Uiso 0.33 1 d D . P B 2
O48B O 0.7813(16) 0.1242(8) 0.8927(9) 0.050(4) Uiso 0.33 1 d D . P B 2
O49B O 0.8903(14) 0.2219(8) 0.9075(8) 0.030(4) Uiso 0.33 1 d D . P B 2
O50B O 0.672(2) 0.2299(15) 0.9006(14) 0.092(7) Uiso 0.33 1 d D . P B 2
Cl5A Cl 0.7391(6) 0.8339(3) 0.3905(3) 0.0467(16) Uiso 0.43 1 d D . P C 1
O52A O 0.8110(12) 0.7948(7) 0.4453(6) 0.052(3) Uiso 0.43 1 d D . P C 1
O53A O 0.8116(15) 0.8867(8) 0.3686(9) 0.079(5) Uiso 0.43 1 d D . P C 1
O54A O 0.6898(14) 0.7769(7) 0.3423(7) 0.054(4) Uiso 0.43 1 d D . P C 1
O55A O 0.6386(14) 0.8627(9) 0.4123(9) 0.070(5) Uiso 0.43 1 d D . P C 1
Cl5B Cl 0.7487(3) 0.82976(16) 0.3671(2) 0.0427(8) Uani 0.57 1 d D . P D 2
O52B O 0.7096(12) 0.7718(6) 0.3254(7) 0.065(4) Uiso 0.57 1 d D . P D 2
O53B O 0.7989(12) 0.8801(7) 0.3302(7) 0.083(4) Uiso 0.57 1 d D . P D 2
O54B O 0.8366(10) 0.8065(6) 0.4249(5) 0.058(3) Uiso 0.57 1 d D . P D 2
O55B O 0.6477(11) 0.8644(7) 0.3889(7) 0.067(3) Uiso 0.57 1 d D . P D 2
Cl5C Cl 0.6294(3) 0.2584(2) 0.46452(18) 0.0447(9) Uiso 0.53 1 d D . P E 1
O57A O 0.7271(10) 0.2689(7) 0.5198(6) 0.057(3) Uiso 0.53 1 d D . P E 1
O58A O 0.5405(12) 0.2236(8) 0.4945(7) 0.074(4) Uiso 0.53 1 d D . P E 1
O59A O 0.6858(14) 0.2040(8) 0.4280(7) 0.069(4) Uiso 0.53 1 d D . P E 1
O60A O 0.5814(18) 0.3136(10) 0.4285(9) 0.113(7) Uiso 0.53 1 d D . P E 1
Cl5D Cl 0.6452(4) 0.2326(3) 0.4646(2) 0.0449(10) Uiso 0.47 1 d D . P F 2
O57B O 0.7205(16) 0.1877(10) 0.4376(8) 0.070(5) Uiso 0.47 1 d D . P F 2
O58B O 0.5524(18) 0.1881(12) 0.4785(10) 0.099(6) Uiso 0.47 1 d D . P F 2
O59B O 0.5870(15) 0.2875(9) 0.4108(8) 0.067(4) Uiso 0.47 1 d D . P F 2
O60B O 0.7112(16) 0.2983(10) 0.5073(9) 0.080(5) Uiso 0.47 1 d D . P F 2
Cl6A Cl 0.6226(6) 0.7914(4) 0.9652(3) 0.0468(17) Uiso 0.34 1 d D U P G 1
O62A O 0.657(2) 0.7663(11) 1.0269(8) 0.076(4) Uiso 0.34 1 d D U P G 1
O63A O 0.5105(15) 0.8314(10) 0.9543(9) 0.068(4) Uiso 0.34 1 d D U P G 1
O64A O 0.5808(17) 0.7345(10) 0.9099(9) 0.064(4) Uiso 0.34 1 d D U P G 1
O65A O 0.7149(12) 0.8281(7) 0.9443(7) 0.041(3) Uiso 0.34 1 d D U P G 1
Cl6B Cl 0.6106(7) 0.7715(6) 0.9652(4) 0.0439(18) Uiso 0.33 1 d D U P H 2
O62B O 0.6641(19) 0.8049(11) 0.9182(10) 0.071(4) Uiso 0.33 1 d D U P H 2
O63B O 0.6439(17) 0.7024(8) 0.9855(9) 0.060(4) Uiso 0.33 1 d D U P H 2
O64B O 0.4812(14) 0.7842(12) 0.9462(11) 0.076(4) Uiso 0.33 1 d D U P H 2
O65B O 0.6365(18) 0.8114(10) 1.0338(8) 0.065(4) Uiso 0.33 1 d D U P H 2
Cl6C Cl 0.6039(6) 0.7469(4) 0.9611(3) 0.0444(15) Uiso 0.33 1 d D U P I 3
O62C O 0.7124(17) 0.7688(10) 1.0094(9) 0.065(4) Uiso 0.33 1 d D U P I 3
O63C O 0.6045(18) 0.7671(11) 0.8970(7) 0.060(4) Uiso 0.33 1 d D U P I 3
O64C O 0.605(2) 0.6711(9) 0.9660(10) 0.071(4) Uiso 0.33 1 d D U P I 3
O65C O 0.507(2) 0.7816(11) 0.9863(11) 0.066(4) Uiso 0.33 1 d . U P I 3
C67 C 0.7196(13) 0.1275(9) 0.0738(6) 0.104(5) Uani 1 1 d D . . . .
C66A C 0.653(3) 0.1629(17) 0.0103(12) 0.106(9) Uiso 0.52 1 d D . P J 1
H66A H 0.666193 0.136087 -0.027273 0.159 Uiso 0.52 1 calc R U P J 1
H66B H 0.681822 0.211049 0.008081 0.159 Uiso 0.52 1 calc R U P J 1
H66C H 0.568078 0.163991 0.009880 0.159 Uiso 0.52 1 calc R U P J 1
N68A N 0.7633(19) 0.0961(11) 0.1187(9) 0.075(5) Uiso 0.52 1 d D . P J 1
C66B C 0.645(5) 0.116(3) 0.0060(16) 0.19(2) Uiso 0.48 1 d D . P J 2
H66D H 0.565239 0.133746 0.004130 0.288 Uiso 0.48 1 calc R U P J 2
H66E H 0.642181 0.065813 -0.004171 0.288 Uiso 0.48 1 calc R U P J 2
H66F H 0.680755 0.141484 -0.025655 0.288 Uiso 0.48 1 calc R U P J 2
N68B N 0.796(2) 0.1207(15) 0.1235(10) 0.088(7) Uiso 0.48 1 d D . P J 2
C70 C 0.7292(12) 0.8993(8) 0.5791(7) 0.100(4) Uani 1 1 d D . . . .
C69A C 0.699(2) 0.8203(9) 0.5656(12) 0.086(6) Uiso 0.59 1 d D . P K 1
H69A H 0.769081 0.791663 0.582991 0.129 Uiso 0.59 1 calc R U P K 1
H69B H 0.674682 0.812585 0.518558 0.129 Uiso 0.59 1 calc R U P K 1
H69C H 0.634823 0.806747 0.586744 0.129 Uiso 0.59 1 calc R U P K 1
N71A N 0.779(2) 0.9534(10) 0.5974(11) 0.087(7) Uiso 0.59 1 d D . P K 1
C69B C 0.664(3) 0.8387(14) 0.5423(15) 0.080(8) Uiso 0.41 1 d D . P K 2
H69D H 0.720793 0.805202 0.531177 0.121 Uiso 0.41 1 calc R U P K 2
H69E H 0.612243 0.856048 0.502378 0.121 Uiso 0.41 1 calc R U P K 2
H69F H 0.616429 0.815376 0.569472 0.121 Uiso 0.41 1 calc R U P K 2
N71B N 0.7762(17) 0.9454(9) 0.6145(10) 0.043(5) Uiso 0.41 1 d D . P K 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 '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 78.9(2) . . ?
N2A Fe1A N17A 79.3(2) . . ?
N2A Fe1A N31A 100.7(2) . . ?
N2A Fe1A N39A 100.4(2) . . ?
N9A Fe1A N17A 158.2(2) . . ?
N9A Fe1A N31A 92.7(2) . . ?
N9A Fe1A N39A 92.3(2) . . ?
N17A Fe1A N31A 91.4(2) . . ?
N17A Fe1A N39A 91.6(2) . . ?
N24A Fe1A N2A 178.5(2) . . ?
N24A Fe1A N9A 102.6(2) . . ?
N24A Fe1A N17A 99.3(2) . . ?
N24A Fe1A N31A 79.4(2) . . ?
N24A Fe1A N39A 79.4(2) . . ?
N39A Fe1A N31A 158.8(2) . . ?
C3A N2A Fe1A 120.3(4) . . ?
C3A N2A C7A 119.4(5) . . ?
C7A N2A Fe1A 120.3(4) . . ?
N2A C3A C4A 121.8(6) . . ?
N2A C3A C8A 108.3(5) . . ?
C4A C3A C8A 129.9(6) . . ?
C3A C4A H4A 121.2 . . ?
C5A C4A C3A 117.6(6) . . ?
C5A C4A H4A 121.2 . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A C4A 121.1(6) . . ?
C6A C5A H5A 119.5 . . ?
C5A C6A H6A 120.9 . . ?
C7A C6A C5A 118.2(6) . . ?
C7A C6A H6A 120.9 . . ?
N2A C7A C6A 121.8(6) . . ?
N2A C7A C16A 107.7(5) . . ?
C6A C7A C16A 130.5(6) . . ?
N9A C8A C3A 118.1(5) . . ?
N9A C8A O12A 118.4(6) . . ?
O12A C8A C3A 123.4(6) . . ?
C8A N9A Fe1A 114.2(4) . . ?
C8A N9A C10A 107.9(5) . . ?
C10A N9A Fe1A 137.7(4) . . ?
N9A C10A H10A 109.7 . . ?
N9A C10A C11A 101.5(5) . . ?
N9A C10A C13A 110.9(6) . . ?
C11A C10A H10A 109.7 . . ?
C13A C10A H10A 109.7 . . ?
C13A C10A C11A 115.0(6) . . ?
C10A C11A H11A 110.8 . . ?
C10A C11A H11B 110.8 . . ?
H11A C11A H11B 108.9 . . ?
O12A C11A C10A 104.8(5) . . ?
O12A C11A H11A 110.8 . . ?
O12A C11A H11B 110.8 . . ?
C8A O12A C11A 105.0(5) . . ?
C10A C13A H13A 107.7 . . ?
C10A C13A C15A 108.6(7) . . ?
C14A C13A C10A 114.1(6) . . ?
C14A C13A H13A 107.7 . . ?
C14A C13A C15A 110.7(7) . . ?
C15A C13A H13A 107.7 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N17A C16A C7A 118.8(5) . . ?
N17A C16A O20A 118.4(6) . . ?
O20A C16A C7A 122.8(6) . . ?
C16A N17A Fe1A 113.9(4) . . ?
C16A N17A C18A 108.6(5) . . ?
C18A N17A Fe1A 137.4(4) . . ?
N17A C18A H18A 109.3 . . ?
N17A C18A C19A 101.3(6) . . ?
N17A C18A C21A 110.7(5) . . ?
C19A C18A H18A 109.3 . . ?
C21A C18A H18A 109.3 . . ?
C21A C18A C19A 116.5(6) . . ?
C18A C19A H19A 110.8 . . ?
C18A C19A H19B 110.8 . . ?
H19A C19A H19B 108.9 . . ?
O20A C19A C18A 104.7(5) . . ?
O20A C19A H19A 110.8 . . ?
O20A C19A H19B 110.8 . . ?
C16A O20A C19A 105.5(5) . . ?
C18A C21A H21A 106.7 . . ?
C22A C21A C18A 110.9(6) . . ?
C22A C21A H21A 106.7 . . ?
C23A C21A C18A 112.5(7) . . ?
C23A C21A H21A 106.7 . . ?
C23A C21A C22A 113.0(7) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C25A N24A Fe1A 120.2(4) . . ?
C29A N24A Fe1A 119.8(4) . . ?
C29A N24A C25A 119.8(5) . . ?
N24A C25A C26A 122.0(6) . . ?
N24A C25A C30A 108.9(5) . . ?
C26A C25A C30A 129.1(6) . . ?
C25A C26A H26A 121.1 . . ?
C25A C26A C27A 117.9(6) . . ?
C27A C26A H26A 121.1 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.1(6) . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.6 . . ?
C27A C28A C29A 118.9(6) . . ?
C29A C28A H28A 120.6 . . ?
N24A C29A C28A 121.4(6) . . ?
N24A C29A C38A 110.0(5) . . ?
C28A C29A C38A 128.5(6) . . ?
C25A C30A S34A 123.0(5) . . ?
N31A C30A C25A 117.4(6) . . ?
N31A C30A S34A 119.5(5) . . ?
C30A N31A Fe1A 113.8(4) . . ?
C30A N31A C32A 113.6(5) . . ?
C32A N31A Fe1A 132.4(4) . . ?
N31A C32A H32A 108.5 . . ?
N31A C32A C33A 106.6(5) . . ?
N31A C32A C35A 110.6(5) . . ?
C33A C32A H32A 108.5 . . ?
C35A C32A H32A 108.5 . . ?
C35A C32A C33A 113.9(6) . . ?
C32A C33A H33A 110.2 . . ?
C32A C33A H33B 110.2 . . ?
C32A C33A S34A 107.4(5) . . ?
H33A C33A H33B 108.5 . . ?
S34A C33A H33A 110.2 . . ?
S34A C33A H33B 110.2 . . ?
C30A S34A C33A 89.6(3) . . ?
C32A C35A H35A 107.2 . . ?
C36A C35A C32A 115.1(6) . . ?
C36A C35A H35A 107.2 . . ?
C36A C35A C37A 109.8(6) . . ?
C37A C35A C32A 110.2(6) . . ?
C37A C35A H35A 107.2 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C29A C38A S42A 123.4(5) . . ?
N39A C38A C29A 116.4(5) . . ?
N39A C38A S42A 119.9(5) . . ?
C38A N39A Fe1A 114.4(4) . . ?
C38A N39A C40A 112.6(5) . . ?
C40A N39A Fe1A 132.8(4) . . ?
N39A C40A H40A 108.5 . . ?
N39A C40A C41A 108.3(5) . . ?
N39A C40A C43A 110.4(5) . . ?
C41A C40A H40A 108.5 . . ?
C43A C40A H40A 108.5 . . ?
C43A C40A C41A 112.5(5) . . ?
C40A C41A H41A 110.2 . . ?
C40A C41A H41B 110.2 . . ?
C40A C41A S42A 107.4(5) . . ?
H41A C41A H41B 108.5 . . ?
S42A C41A H41A 110.2 . . ?
S42A C41A H41B 110.2 . . ?
C38A S42A C41A 90.0(3) . . ?
C40A C43A H43A 107.3 . . ?
C40A C43A C45A 109.4(7) . . ?
C44A C43A C40A 113.3(6) . . ?
C44A C43A H43A 107.3 . . ?
C44A C43A C45A 112.0(7) . . ?
C45A C43A H43A 107.3 . . ?
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 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
N2B Fe1B N9B 79.8(2) . . ?
N2B Fe1B N17B 79.2(2) . . ?
N2B Fe1B N31B 97.3(2) . . ?
N2B Fe1B N39B 103.5(2) . . ?
N9B Fe1B N39B 93.0(2) . . ?
N17B Fe1B N9B 159.0(2) . . ?
N17B Fe1B N31B 92.2(2) . . ?
N17B Fe1B N39B 92.1(2) . . ?
N24B Fe1B N2B 177.2(2) . . ?
N24B Fe1B N9B 100.5(2) . . ?
N24B Fe1B N17B 100.5(2) . . ?
N24B Fe1B N31B 79.9(2) . . ?
N24B Fe1B N39B 79.3(2) . . ?
N31B Fe1B N9B 90.3(2) . . ?
N31B Fe1B N39B 159.2(2) . . ?
C3B N2B Fe1B 119.5(4) . . ?
C3B N2B C7B 119.5(5) . . ?
C7B N2B Fe1B 120.6(4) . . ?
N2B C3B C4B 121.4(6) . . ?
N2B C3B C8B 108.9(5) . . ?
C4B C3B C8B 129.7(6) . . ?
C3B C4B H4B 120.7 . . ?
C5B C4B C3B 118.7(7) . . ?
C5B C4B H4B 120.7 . . ?
C4B C5B H5B 119.8 . . ?
C4B C5B C6B 120.4(6) . . ?
C6B C5B H5B 119.8 . . ?
C5B C6B H6B 120.9 . . ?
C7B C6B C5B 118.3(7) . . ?
C7B C6B H6B 120.9 . . ?
N2B C7B C6B 121.7(6) . . ?
N2B C7B C16B 107.8(5) . . ?
C6B C7B C16B 130.3(6) . . ?
N9B C8B C3B 118.4(6) . . ?
N9B C8B O12B 119.2(6) . . ?
O12B C8B C3B 122.4(6) . . ?
C8B N9B Fe1B 113.0(4) . . ?
C8B N9B C10B 107.7(5) . . ?
C10B N9B Fe1B 139.2(4) . . ?
N9B C10B H10B 109.0 . . ?
N9B C10B C11B 101.7(5) . . ?
N9B C10B C13B 112.5(5) . . ?
C11B C10B H10B 109.0 . . ?
C13B C10B H10B 109.0 . . ?
C13B C10B C11B 115.2(6) . . ?
C10B C11B H11C 110.7 . . ?
C10B C11B H11D 110.7 . . ?
H11C C11B H11D 108.8 . . ?
O12B C11B C10B 105.0(5) . . ?
O12B C11B H11C 110.7 . . ?
O12B C11B H11D 110.7 . . ?
C8B O12B C11B 104.2(5) . . ?
C10B C13B H13B 107.3 . . ?
C10B C13B C14B 109.9(6) . . ?
C10B C13B C15B 113.0(6) . . ?
C14B C13B H13B 107.3 . . ?
C15B C13B H13B 107.3 . . ?
C15B C13B C14B 111.7(6) . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N17B C16B C7B 118.6(6) . . ?
N17B C16B O20B 118.9(6) . . ?
O20B C16B C7B 121.8(6) . . ?
C16B N17B Fe1B 113.8(4) . . ?
C16B N17B C18B 107.7(5) . . ?
C18B N17B Fe1B 138.0(4) . . ?
N17B C18B H18B 109.1 . . ?
N17B C18B C19B 102.3(6) . . ?
N17B C18B C21B 111.7(6) . . ?
C19B C18B H18B 109.1 . . ?
C21B C18B H18B 109.1 . . ?
C21B C18B C19B 115.4(6) . . ?
C18B C19B H19C 110.7 . . ?
C18B C19B H19D 110.7 . . ?
H19C C19B H19D 108.8 . . ?
O20B C19B C18B 105.1(6) . . ?
O20B C19B H19C 110.7 . . ?
O20B C19B H19D 110.7 . . ?
C16B O20B C19B 105.2(5) . . ?
C18B C21B H21B 107.8 . . ?
C18B C21B C22B 109.3(7) . . ?
C18B C21B C23B 113.1(6) . . ?
C22B C21B H21B 107.8 . . ?
C22B C21B C23B 110.8(7) . . ?
C23B C21B H21B 107.8 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25B N24B Fe1B 119.6(4) . . ?
C29B N24B Fe1B 120.4(4) . . ?
C29B N24B C25B 120.0(5) . . ?
N24B C25B C26B 120.8(6) . . ?
N24B C25B C30B 110.0(5) . . ?
C26B C25B C30B 129.2(6) . . ?
C25B C26B H26B 120.6 . . ?
C25B C26B C27B 118.8(6) . . ?
C27B C26B H26B 120.6 . . ?
C26B C27B H27B 119.9 . . ?
C28B C27B C26B 120.2(6) . . ?
C28B C27B H27B 119.9 . . ?
C27B C28B H28B 120.8 . . ?
C29B C28B C27B 118.3(7) . . ?
C29B C28B H28B 120.8 . . ?
N24B C29B C28B 121.8(6) . . ?
N24B C29B C38B 108.8(5) . . ?
C28B C29B C38B 129.4(6) . . ?
C25B C30B S34B 125.8(5) . . ?
N31B C30B C25B 116.2(5) . . ?
N31B C30B S34B 117.9(5) . . ?
C30B N31B Fe1B 114.0(4) . . ?
C30B N31B C32B 112.9(5) . . ?
C32B N31B Fe1B 132.9(4) . . ?
N31B C32B H32B 107.7 . . ?
N31B C32B C33B 108.0(5) . . ?
N31B C32B C35B 112.2(5) . . ?
C33B C32B H32B 107.7 . . ?
C35B C32B H32B 107.7 . . ?
C35B C32B C33B 113.4(6) . . ?
C32B C33B H33C 110.3 . . ?
C32B C33B H33D 110.3 . . ?
C32B C33B S34B 107.1(5) . . ?
H33C C33B H33D 108.5 . . ?
S34B C33B H33C 110.3 . . ?
S34B C33B H33D 110.3 . . ?
C30B S34B C33B 90.0(3) . . ?
C32B C35B H35B 107.1 . . ?
C32B C35B C36B 112.1(7) . . ?
C32B C35B C37B 111.0(7) . . ?
C36B C35B H35B 107.1 . . ?
C37B C35B H35B 107.1 . . ?
C37B C35B C36B 112.0(7) . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C29B C38B S42B 123.6(5) . . ?
N39B C38B C29B 116.8(5) . . ?
N39B C38B S42B 119.6(5) . . ?
C38B N39B Fe1B 114.5(4) . . ?
C38B N39B C40B 113.1(5) . . ?
C40B N39B Fe1B 132.3(4) . . ?
N39B C40B H40B 108.2 . . ?
N39B C40B C41B 106.3(5) . . ?
N39B C40B C43B 111.7(6) . . ?
C41B C40B H40B 108.2 . . ?
C41B C40B C43B 114.0(6) . . ?
C43B C40B H40B 108.2 . . ?
C40B C41B H41C 110.2 . . ?
C40B C41B H41D 110.2 . . ?
C40B C41B S42B 107.8(5) . . ?
H41C C41B H41D 108.5 . . ?
S42B C41B H41C 110.2 . . ?
S42B C41B H41D 110.2 . . ?
C38B S42B C41B 88.2(3) . . ?
C40B C43B H43B 107.5 . . ?
C44B C43B C40B 113.2(6) . . ?
C44B C43B H43B 107.5 . . ?
C45B C43B C40B 109.9(8) . . ?
C45B C43B H43B 107.5 . . ?
C45B C43B C44B 111.1(7) . . ?
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 . . ?
C43B C45B H45D 109.5 . . ?
C43B C45B H45E 109.5 . . ?
C43B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O47A Cl4A O48A 107.3(7) . . ?
O47A Cl4A O49A 117.6(7) . . ?
O47A Cl4A O50A 108.9(7) . . ?
O48A Cl4A O49A 111.7(7) . . ?
O48A Cl4A O50A 109.0(6) . . ?
O49A Cl4A O50A 102.0(6) . . ?
O47B Cl4B O49B 104.3(18) . . ?
O48B Cl4B O47B 130.3(18) . . ?
O48B Cl4B O49B 99.5(11) . . ?
O50B Cl4B O47B 90(2) . . ?
O50B Cl4B O48B 114.4(15) . . ?
O50B Cl4B O49B 120.6(15) . . ?
O52A Cl5A O54A 103.4(8) . . ?
O53A Cl5A O52A 109.2(10) . . ?
O53A Cl5A O54A 116.6(10) . . ?
O53A Cl5A O55A 113.5(10) . . ?
O55A Cl5A O52A 107.7(10) . . ?
O55A Cl5A O54A 105.6(10) . . ?
O52B Cl5B O53B 107.3(8) . . ?
O52B Cl5B O54B 110.4(7) . . ?
O52B Cl5B O55B 111.2(8) . . ?
O53B Cl5B O54B 111.0(8) . . ?
O53B Cl5B O55B 107.8(8) . . ?
O54B Cl5B O55B 109.2(8) . . ?
O57A Cl5C O58A 102.5(8) . . ?
O57A Cl5C O59A 98.7(8) . . ?
O58A Cl5C O59A 109.0(9) . . ?
O60A Cl5C O57A 120.2(11) . . ?
O60A Cl5C O58A 110.4(10) . . ?
O60A Cl5C O59A 114.7(10) . . ?
O57B Cl5D O58B 106.0(13) . . ?
O57B Cl5D O59B 108.4(10) . . ?
O57B Cl5D O60B 115.0(10) . . ?
O58B Cl5D O59B 108.0(11) . . ?
O58B Cl5D O60B 128.2(11) . . ?
O59B Cl5D O60B 88.1(10) . . ?
O62A Cl6A O63A 113.3(13) . . ?
O62A Cl6A O64A 116.1(12) . . ?
O62A Cl6A O65A 112.5(12) . . ?
O63A Cl6A O64A 96.6(10) . . ?
O65A Cl6A O63A 113.1(11) . . ?
O65A Cl6A O64A 104.0(10) . . ?
O62B Cl6B O64B 107.7(12) . . ?
O62B Cl6B O65B 112.8(15) . . ?
O63B Cl6B O62B 119.6(12) . . ?
O63B Cl6B O64B 115.4(13) . . ?
O63B Cl6B O65B 100.5(10) . . ?
O64B Cl6B O65B 98.7(11) . . ?
O63C Cl6C O62C 113.6(12) . . ?
O63C Cl6C O64C 110.0(12) . . ?
O63C Cl6C O65C 112.1(13) . . ?
O64C Cl6C O62C 103.7(11) . . ?
O64C Cl6C O65C 114.2(13) . . ?
O65C Cl6C O62C 103.0(13) . . ?
N68A C67 C66A 174(3) . . ?
N68B C67 C66B 162(3) . . ?
C67 C66A H66A 109.5 . . ?
C67 C66A H66B 109.5 . . ?
C67 C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C67 C66B H66D 109.5 . . ?
C67 C66B H66E 109.5 . . ?
C67 C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
N71A C70 C69A 164(2) . . ?
N71B C70 C69B 172(2) . . ?
C70 C69A H69A 109.5 . . ?
C70 C69A H69B 109.5 . . ?
C70 C69A H69C 109.5 . . ?
H69A C69A H69B 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C70 C69B H69D 109.5 . . ?
C70 C69B H69E 109.5 . . ?
C70 C69B H69F 109.5 . . ?
H69D C69B H69E 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 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 N2A 1.923(5) . ?
Fe1A N9A 1.995(5) . ?
Fe1A N17A 1.999(5) . ?
Fe1A N24A 1.903(5) . ?
Fe1A N31A 2.025(5) . ?
Fe1A N39A 2.014(5) . ?
N2A C3A 1.346(8) . ?
N2A C7A 1.346(7) . ?
C3A C4A 1.388(9) . ?
C3A C8A 1.453(8) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.378(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.378(10) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.375(9) . ?
C7A C16A 1.475(9) . ?
C8A N9A 1.294(8) . ?
C8A O12A 1.330(7) . ?
N9A C10A 1.487(8) . ?
C10A H10A 0.9800 . ?
C10A C11A 1.547(10) . ?
C10A C13A 1.520(10) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A O12A 1.480(9) . ?
C13A H13A 0.9800 . ?
C13A C14A 1.510(12) . ?
C13A C15A 1.535(10) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A N17A 1.277(8) . ?
C16A O20A 1.330(7) . ?
N17A C18A 1.487(8) . ?
C18A H18A 0.9800 . ?
C18A C19A 1.554(10) . ?
C18A C21A 1.549(9) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A O20A 1.470(9) . ?
C21A H21A 0.9800 . ?
C21A C22A 1.526(11) . ?
C21A C23A 1.507(11) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
N24A C25A 1.347(8) . ?
N24A C29A 1.345(8) . ?
C25A C26A 1.381(9) . ?
C25A C30A 1.482(9) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.395(10) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.380(10) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.382(9) . ?
C29A C38A 1.466(9) . ?
C30A N31A 1.278(8) . ?
C30A S34A 1.724(6) . ?
N31A C32A 1.498(8) . ?
C32A H32A 0.9800 . ?
C32A C33A 1.559(10) . ?
C32A C35A 1.539(10) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A S34A 1.821(8) . ?
C35A H35A 0.9800 . ?
C35A C36A 1.496(11) . ?
C35A C37A 1.533(10) . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C38A N39A 1.293(8) . ?
C38A S42A 1.718(6) . ?
N39A C40A 1.498(8) . ?
C40A H40A 0.9800 . ?
C40A C41A 1.551(9) . ?
C40A C43A 1.533(10) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C41A S42A 1.829(8) . ?
C43A H43A 0.9800 . ?
C43A C44A 1.533(12) . ?
C43A C45A 1.540(10) . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
Fe1B N2B 1.907(5) . ?
Fe1B N9B 2.007(5) . ?
Fe1B N17B 2.000(5) . ?
Fe1B N24B 1.888(5) . ?
Fe1B N31B 2.003(5) . ?
Fe1B N39B 2.008(5) . ?
N2B C3B 1.346(8) . ?
N2B C7B 1.352(8) . ?
C3B C4B 1.392(9) . ?
C3B C8B 1.456(9) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.366(11) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.391(11) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.380(10) . ?
C7B C16B 1.455(9) . ?
C8B N9B 1.291(8) . ?
C8B O12B 1.345(8) . ?
N9B C10B 1.505(8) . ?
C10B H10B 0.9800 . ?
C10B C11B 1.553(10) . ?
C10B C13B 1.514(9) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B O12B 1.495(9) . ?
C13B H13B 0.9800 . ?
C13B C14B 1.549(9) . ?
C13B C15B 1.516(10) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B N17B 1.286(9) . ?
C16B O20B 1.329(8) . ?
N17B C18B 1.480(9) . ?
C18B H18B 0.9800 . ?
C18B C19B 1.543(10) . ?
C18B C21B 1.514(11) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C19B O20B 1.470(10) . ?
C21B H21B 0.9800 . ?
C21B C22B 1.524(11) . ?
C21B C23B 1.546(12) . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
N24B C25B 1.361(8) . ?
N24B C29B 1.351(8) . ?
C25B C26B 1.381(9) . ?
C25B C30B 1.454(9) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.393(11) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.391(11) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.378(9) . ?
C29B C38B 1.474(9) . ?
C30B N31B 1.309(8) . ?
C30B S34B 1.728(6) . ?
N31B C32B 1.475(7) . ?
C32B H32B 0.9800 . ?
C32B C33B 1.535(9) . ?
C32B C35B 1.529(9) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C33B S34B 1.817(8) . ?
C35B H35B 0.9800 . ?
C35B C36B 1.541(13) . ?
C35B C37B 1.534(12) . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38B N39B 1.275(8) . ?
C38B S42B 1.732(6) . ?
N39B C40B 1.488(7) . ?
C40B H40B 0.9800 . ?
C40B C41B 1.538(10) . ?
C40B C43B 1.544(11) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C41B S42B 1.823(8) . ?
C43B H43B 0.9800 . ?
C43B C44B 1.520(12) . ?
C43B C45B 1.514(11) . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?
Cl4A O47A 1.374(11) . ?
Cl4A O48A 1.407(10) . ?
Cl4A O49A 1.460(10) . ?
Cl4A O50A 1.468(9) . ?
Cl4B O47B 1.44(2) . ?
Cl4B O48B 1.417(17) . ?
Cl4B O49B 1.447(15) . ?
Cl4B O50B 1.38(2) . ?
Cl5A O52A 1.442(13) . ?
Cl5A O53A 1.416(14) . ?
Cl5A O54A 1.480(13) . ?
Cl5A O55A 1.417(15) . ?
Cl5B O52B 1.393(12) . ?
Cl5B O53B 1.401(12) . ?
Cl5B O54B 1.447(10) . ?
Cl5B O55B 1.466(12) . ?
Cl5C O57A 1.425(11) . ?
Cl5C O58A 1.443(12) . ?
Cl5C O59A 1.486(13) . ?
Cl5C O60A 1.317(15) . ?
Cl5D O57B 1.393(16) . ?
Cl5D O58B 1.416(18) . ?
Cl5D O59B 1.550(14) . ?
Cl5D O60B 1.599(16) . ?
Cl6A O62A 1.332(15) . ?
Cl6A O63A 1.451(15) . ?
Cl6A O64A 1.555(15) . ?
Cl6A O65A 1.393(14) . ?
Cl6B O62B 1.394(16) . ?
Cl6B O63B 1.381(16) . ?
Cl6B O64B 1.456(16) . ?
Cl6B O65B 1.568(16) . ?
Cl6C O62C 1.468(16) . ?
Cl6C O63C 1.375(15) . ?
Cl6C O64C 1.416(17) . ?
Cl6C O65C 1.47(2) . ?
C67 C66A 1.517(19) . ?
C67 N68A 1.118(16) . ?
C67 C66B 1.48(2) . ?
C67 N68B 1.201(18) . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C66B H66D 0.9600 . ?
C66B H66E 0.9600 . ?
C66B H66F 0.9600 . ?
C70 C69A 1.524(18) . ?
C70 N71A 1.177(18) . ?
C70 C69B 1.468(19) . ?
C70 N71B 1.178(17) . ?
C69A H69A 0.9600 . ?
C69A H69B 0.9600 . ?
C69A H69C 0.9600 . ?
C69B H69D 0.9600 . ?
C69B H69E 0.9600 . ?
C69B H69F 0.9600 . ?
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 179.5(5) . . . . ?
Fe1A N2A C3A C8A 0.7(6) . . . . ?
Fe1A N2A C7A C6A 179.0(5) . . . . ?
Fe1A N2A C7A C16A 0.2(6) . . . . ?
Fe1A N9A C10A C11A 163.6(5) . . . . ?
Fe1A N9A C10A C13A -73.7(8) . . . . ?
Fe1A N17A C18A C19A 166.6(5) . . . . ?
Fe1A N17A C18A C21A -69.2(8) . . . . ?
Fe1A N24A C25A C26A 173.5(5) . . . . ?
Fe1A N24A C25A C30A -5.2(7) . . . . ?
Fe1A N24A C29A C28A -174.7(5) . . . . ?
Fe1A N24A C29A C38A 0.7(7) . . . . ?
Fe1A N31A C32A C33A -160.7(5) . . . . ?
Fe1A N31A C32A C35A 74.9(7) . . . . ?
Fe1A N39A C40A C41A -163.1(5) . . . . ?
Fe1A N39A C40A C43A 73.3(7) . . . . ?
N2A C3A C4A C5A 2.2(10) . . . . ?
N2A C3A C8A N9A -3.2(8) . . . . ?
N2A C3A C8A O12A 172.9(6) . . . . ?
N2A C7A C16A N17A -2.4(7) . . . . ?
N2A C7A C16A O20A 175.1(5) . . . . ?
C3A N2A C7A C6A -0.8(9) . . . . ?
C3A N2A C7A C16A -179.6(5) . . . . ?
C3A C4A C5A C6A -2.4(11) . . . . ?
C3A C8A N9A Fe1A 4.1(7) . . . . ?
C3A C8A N9A C10A -179.1(6) . . . . ?
C3A C8A O12A C11A -170.4(6) . . . . ?
C4A C3A C8A N9A 178.2(6) . . . . ?
C4A C3A C8A O12A -5.7(11) . . . . ?
C4A C5A C6A C7A 1.1(11) . . . . ?
C5A C6A C7A N2A 0.6(9) . . . . ?
C5A C6A C7A C16A 179.1(6) . . . . ?
C6A C7A C16A N17A 178.9(6) . . . . ?
C6A C7A C16A O20A -3.6(10) . . . . ?
C7A N2A C3A C4A -0.6(9) . . . . ?
C7A N2A C3A C8A -179.4(5) . . . . ?
C7A C16A N17A Fe1A 3.3(7) . . . . ?
C7A C16A N17A C18A -180.0(5) . . . . ?
C7A C16A O20A C19A -171.7(6) . . . . ?
C8A C3A C4A C5A -179.3(7) . . . . ?
C8A N9A C10A C11A -12.1(7) . . . . ?
C8A N9A C10A C13A 110.5(6) . . . . ?
N9A C8A O12A C11A 5.7(8) . . . . ?
N9A C10A C11A O12A 14.9(7) . . . . ?
N9A C10A C13A C14A -64.7(8) . . . . ?
N9A C10A C13A C15A 171.3(6) . . . . ?
C10A C11A O12A C8A -12.9(7) . . . . ?
C11A C10A C13A C14A 49.8(9) . . . . ?
C11A C10A C13A C15A -74.3(8) . . . . ?
O12A C8A N9A Fe1A -172.2(4) . . . . ?
O12A C8A N9A C10A 4.6(8) . . . . ?
C13A C10A C11A O12A -104.9(7) . . . . ?
C16A N17A C18A C19A -8.9(6) . . . . ?
C16A N17A C18A C21A 115.3(6) . . . . ?
N17A C16A O20A C19A 5.9(7) . . . . ?
N17A C18A C19A O20A 11.8(6) . . . . ?
N17A C18A C21A C22A 165.7(7) . . . . ?
N17A C18A C21A C23A -66.7(8) . . . . ?
C18A C19A O20A C16A -10.9(7) . . . . ?
C19A C18A C21A C22A -79.3(9) . . . . ?
C19A C18A C21A C23A 48.3(8) . . . . ?
O20A C16A N17A Fe1A -174.3(4) . . . . ?
O20A C16A N17A C18A 2.4(7) . . . . ?
C21A C18A C19A O20A -108.4(6) . . . . ?
N24A C25A C26A C27A 2.0(9) . . . . ?
N24A C25A C30A N31A 4.9(8) . . . . ?
N24A C25A C30A S34A -170.6(4) . . . . ?
N24A C29A C38A N39A 0.8(8) . . . . ?
N24A C29A C38A S42A -173.4(5) . . . . ?
C25A N24A C29A C28A 0.4(9) . . . . ?
C25A N24A C29A C38A 175.7(5) . . . . ?
C25A C26A C27A C28A -1.4(10) . . . . ?
C25A C30A N31A Fe1A -2.5(7) . . . . ?
C25A C30A N31A C32A -178.3(5) . . . . ?
C25A C30A S34A C33A 167.4(6) . . . . ?
C26A C25A C30A N31A -173.7(6) . . . . ?
C26A C25A C30A S34A 10.8(9) . . . . ?
C26A C27A C28A C29A 0.4(10) . . . . ?
C27A C28A C29A N24A 0.2(10) . . . . ?
C27A C28A C29A C38A -174.3(7) . . . . ?
C28A C29A C38A N39A 175.8(6) . . . . ?
C28A C29A C38A S42A 1.5(10) . . . . ?
C29A N24A C25A C26A -1.5(9) . . . . ?
C29A N24A C25A C30A 179.8(5) . . . . ?
C29A C38A N39A Fe1A -1.8(7) . . . . ?
C29A C38A N39A C40A -176.8(5) . . . . ?
C29A C38A S42A C41A 168.6(6) . . . . ?
C30A C25A C26A C27A -179.6(6) . . . . ?
C30A N31A C32A C33A 14.1(7) . . . . ?
C30A N31A C32A C35A -110.3(6) . . . . ?
N31A C30A S34A C33A -8.0(6) . . . . ?
N31A C32A C33A S34A -18.5(7) . . . . ?
N31A C32A C35A C36A 63.8(8) . . . . ?
N31A C32A C35A C37A -171.5(6) . . . . ?
C32A C33A S34A C30A 15.0(5) . . . . ?
C33A C32A C35A C36A -56.3(8) . . . . ?
C33A C32A C35A C37A 68.4(8) . . . . ?
S34A C30A N31A Fe1A 173.1(3) . . . . ?
S34A C30A N31A C32A -2.7(7) . . . . ?
C35A C32A C33A S34A 103.8(6) . . . . ?
C38A N39A C40A C41A 10.7(7) . . . . ?
C38A N39A C40A C43A -112.9(6) . . . . ?
N39A C38A S42A C41A -5.4(6) . . . . ?
N39A C40A C41A S42A -13.6(7) . . . . ?
N39A C40A C43A C44A 61.4(8) . . . . ?
N39A C40A C43A C45A -172.9(6) . . . . ?
C40A C41A S42A C38A 10.7(5) . . . . ?
C41A C40A C43A C44A -59.8(8) . . . . ?
C41A C40A C43A C45A 66.0(8) . . . . ?
S42A C38A N39A Fe1A 172.6(3) . . . . ?
S42A C38A N39A C40A -2.4(7) . . . . ?
C43A C40A C41A S42A 108.7(6) . . . . ?
Fe1B N2B C3B C4B -173.6(5) . . . . ?
Fe1B N2B C3B C8B 6.8(6) . . . . ?
Fe1B N2B C7B C6B 173.1(5) . . . . ?
Fe1B N2B C7B C16B -1.8(7) . . . . ?
Fe1B N9B C10B C11B 166.9(5) . . . . ?
Fe1B N9B C10B C13B -69.2(8) . . . . ?
Fe1B N17B C18B C19B 162.9(6) . . . . ?
Fe1B N17B C18B C21B -73.2(9) . . . . ?
Fe1B N24B C25B C26B -179.7(5) . . . . ?
Fe1B N24B C25B C30B -0.1(7) . . . . ?
Fe1B N24B C29B C28B -178.8(5) . . . . ?
Fe1B N24B C29B C38B 1.6(6) . . . . ?
Fe1B N31B C32B C33B -158.0(5) . . . . ?
Fe1B N31B C32B C35B 76.3(7) . . . . ?
Fe1B N39B C40B C41B -158.1(5) . . . . ?
Fe1B N39B C40B C43B 77.0(7) . . . . ?
N2B C3B C4B C5B 1.0(10) . . . . ?
N2B C3B C8B N9B -4.8(8) . . . . ?
N2B C3B C8B O12B 173.2(6) . . . . ?
N2B C7B C16B N17B 0.5(8) . . . . ?
N2B C7B C16B O20B 170.9(6) . . . . ?
C3B N2B C7B C6B 0.3(9) . . . . ?
C3B N2B C7B C16B -174.6(5) . . . . ?
C3B C4B C5B C6B -0.9(10) . . . . ?
C3B C8B N9B Fe1B 0.9(7) . . . . ?
C3B C8B N9B C10B 177.9(5) . . . . ?
C3B C8B O12B C11B -168.5(6) . . . . ?
C4B C3B C8B N9B 175.6(6) . . . . ?
C4B C3B C8B O12B -6.5(10) . . . . ?
C4B C5B C6B C7B 0.5(11) . . . . ?
C5B C6B C7B N2B -0.2(10) . . . . ?
C5B C6B C7B C16B 173.4(7) . . . . ?
C6B C7B C16B N17B -173.8(7) . . . . ?
C6B C7B C16B O20B -3.4(11) . . . . ?
C7B N2B C3B C4B -0.8(9) . . . . ?
C7B N2B C3B C8B 179.6(5) . . . . ?
C7B C16B N17B Fe1B 0.9(8) . . . . ?
C7B C16B N17B C18B 174.2(6) . . . . ?
C7B C16B O20B C19B -167.4(7) . . . . ?
C8B C3B C4B C5B -179.4(6) . . . . ?
C8B N9B C10B C11B -8.9(7) . . . . ?
C8B N9B C10B C13B 115.0(6) . . . . ?
N9B Fe1B N24B C25B 86.1(5) . . . . ?
N9B Fe1B N24B C29B -94.5(4) . . . . ?
N9B C8B O12B C11B 9.4(8) . . . . ?
N9B C10B C11B O12B 13.7(7) . . . . ?
N9B C10B C13B C14B 171.4(6) . . . . ?
N9B C10B C13B C15B -63.1(8) . . . . ?
C10B C11B O12B C8B -14.0(8) . . . . ?
C11B C10B C13B C14B -72.6(8) . . . . ?
C11B C10B C13B C15B 52.9(8) . . . . ?
O12B C8B N9B Fe1B -177.1(4) . . . . ?
O12B C8B N9B C10B -0.1(8) . . . . ?
C13B C10B C11B O12B -108.3(7) . . . . ?
C16B N17B C18B C19B -8.0(8) . . . . ?
C16B N17B C18B C21B 116.0(6) . . . . ?
N17B Fe1B N24B C25B -92.7(5) . . . . ?
N17B Fe1B N24B C29B 86.8(5) . . . . ?
N17B C16B O20B C19B 3.1(9) . . . . ?
N17B C18B C19B O20B 9.5(8) . . . . ?
N17B C18B C21B C22B 174.0(6) . . . . ?
N17B C18B C21B C23B -62.1(8) . . . . ?
C18B C19B O20B C16B -7.8(8) . . . . ?
C19B C18B C21B C22B -69.8(9) . . . . ?
C19B C18B C21B C23B 54.1(9) . . . . ?
O20B C16B N17B Fe1B -169.8(5) . . . . ?
O20B C16B N17B C18B 3.5(9) . . . . ?
C21B C18B C19B O20B -112.0(7) . . . . ?
N24B C25B C26B C27B -1.8(10) . . . . ?
N24B C25B C30B N31B 4.2(8) . . . . ?
N24B C25B C30B S34B -171.9(5) . . . . ?
N24B C29B C38B N39B 2.5(8) . . . . ?
N24B C29B C38B S42B -174.9(4) . . . . ?
C25B N24B C29B C28B 0.6(9) . . . . ?
C25B N24B C29B C38B -178.9(5) . . . . ?
C25B C26B C27B C28B 1.3(11) . . . . ?
C25B C30B N31B Fe1B -6.1(7) . . . . ?
C25B C30B N31B C32B 177.0(5) . . . . ?
C25B C30B S34B C33B 170.2(6) . . . . ?
C26B C25B C30B N31B -176.3(7) . . . . ?
C26B C25B C30B S34B 7.6(10) . . . . ?
C26B C27B C28B C29B 0.1(11) . . . . ?
C27B C28B C29B N24B -1.0(10) . . . . ?
C27B C28B C29B C38B 178.4(7) . . . . ?
C28B C29B C38B N39B -176.9(6) . . . . ?
C28B C29B C38B S42B 5.6(10) . . . . ?
C29B N24B C25B C26B 0.9(9) . . . . ?
C29B N24B C25B C30B -179.6(5) . . . . ?
C29B C38B N39B Fe1B -5.2(7) . . . . ?
C29B C38B N39B C40B 177.5(6) . . . . ?
C29B C38B S42B C41B 168.9(6) . . . . ?
C30B C25B C26B C27B 178.8(7) . . . . ?
C30B N31B C32B C33B 18.1(7) . . . . ?
C30B N31B C32B C35B -107.6(6) . . . . ?
N31B Fe1B N24B C25B -2.3(4) . . . . ?
N31B Fe1B N24B C29B 177.1(5) . . . . ?
N31B C30B S34B C33B -5.8(5) . . . . ?
N31B C32B C33B S34B -21.0(7) . . . . ?
N31B C32B C35B C36B 68.5(8) . . . . ?
N31B C32B C35B C37B -165.3(6) . . . . ?
C32B C33B S34B C30B 15.3(5) . . . . ?
C33B C32B C35B C36B -54.1(9) . . . . ?
C33B C32B C35B C37B 72.0(9) . . . . ?
S34B C30B N31B Fe1B 170.3(3) . . . . ?
S34B C30B N31B C32B -6.6(7) . . . . ?
C35B C32B C33B S34B 103.9(6) . . . . ?
C38B N39B C40B C41B 18.6(8) . . . . ?
C38B N39B C40B C43B -106.3(6) . . . . ?
N39B Fe1B N24B C25B 177.2(5) . . . . ?
N39B Fe1B N24B C29B -3.4(4) . . . . ?
N39B C38B S42B C41B -8.5(6) . . . . ?
N39B C40B C41B S42B -23.4(7) . . . . ?
N39B C40B C43B C44B 63.4(8) . . . . ?
N39B C40B C43B C45B -171.7(6) . . . . ?
C40B C41B S42B C38B 18.1(6) . . . . ?
C41B C40B C43B C44B -57.1(8) . . . . ?
C41B C40B C43B C45B 67.8(8) . . . . ?
S42B C38B N39B Fe1B 172.3(3) . . . . ?
S42B C38B N39B C40B -5.0(7) . . . . ?
C43B C40B C41B S42B 100.1(6) . . . . ?
