#------------------------------------------------------------------------------
#$Date: 2022-03-05 01:49:22 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709639.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_7709639
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_formula_moiety         'C30 H22 Fe N6, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H28 Cl2 Fe N8 O8'
_chemical_formula_weight         803.39
_chemical_name_systematic
'Bis[2,2':6',2''-terpyridine]iron(II) diperchlorate bis-acetonitrile solvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-07
_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                   12.2320(1)
_cell_length_b                   12.2320(1)
_cell_length_c                   47.2452(6)
_cell_measurement_reflns_used    11009
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      72.34
_cell_measurement_theta_min      4.55
_cell_volume                     7068.91(12)
_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 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -36.00   0.75   31.17    --  -41.04 -49.00  41.00   56
  2  ω   -127.00  29.00   0.75   31.17    --  -41.04   0.00-120.00  208
  3  ω     78.00 161.25   0.75  124.69    --  103.83  30.00 120.00  111
  4  ω     78.00 105.00   0.75  124.69    --  103.83  61.00  60.00   36
  5  ω    128.00 175.25   0.75  124.69    --  103.83  61.00  60.00   63
  6  ω     80.00 106.25   0.75  124.69    --  103.83  45.00 150.00   35
  7  ω     50.00 122.00   0.75  124.69    --  103.83 -45.00 -60.00   96
  8  ω    115.00 162.25   0.75  124.69    --  103.83  45.00 150.00   63
  9  ω     94.00 129.25   0.75  124.69    --  103.83 -45.00-150.00   47
 10  ω     39.00 127.50   0.75  124.69    --  103.83 -45.00  60.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_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      0.0323274000
_diffrn_orient_matrix_UB_12      0.1057358000
_diffrn_orient_matrix_UB_13      0.0156294000
_diffrn_orient_matrix_UB_21      -0.0691187000
_diffrn_orient_matrix_UB_22      -0.0354287000
_diffrn_orient_matrix_UB_23      0.0256642000
_diffrn_orient_matrix_UB_31      0.1002199000
_diffrn_orient_matrix_UB_32      -0.0585616000
_diffrn_orient_matrix_UB_33      0.0126445000
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            27682
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         72.568
_diffrn_reflns_theta_min         3.613
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.361
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.695
_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    1.510
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3296
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 5318 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         13607
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0607P)²+6.0907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                12827
_reflns_number_total             13607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00393g2.cif
_cod_data_source_block           ns522
_cod_original_cell_volume        7068.91(15)
_cod_database_code               7709639
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4A-O49A
 1.42624 with sigma of 0.02
 Cl4A-O50A
 1.42624 with sigma of 0.02
 Cl4A-O51A
 1.42624 with sigma of 0.02
 Cl4A-O52A
 1.42624 with sigma of 0.02
 O49A-O50A
 2.32905 with sigma of 0.02
 O49A-O51A
 2.32905 with sigma of 0.02
 O49A-O52A
 2.32905 with sigma of 0.02
 O50A-O51A
 2.32905 with sigma of 0.02
 O50A-O52A
 2.32905 with sigma of 0.02
 O51A-O52A
 2.32905 with sigma of 0.02
 Cl4B-O49B
 1.42624 with sigma of 0.02
 Cl4B-O50B
 1.42624 with sigma of 0.02
 Cl4B-O51B
 1.42624 with sigma of 0.02
 Cl4B-O52B
 1.42624 with sigma of 0.02
 O49B-O50B
 2.32905 with sigma of 0.02
 O49B-O51B
 2.32905 with sigma of 0.02
 O49B-O52B
 2.32905 with sigma of 0.02
 O50B-O51B
 2.32905 with sigma of 0.02
 O50B-O52B
 2.32905 with sigma of 0.02
 O51B-O52B
 2.32905 with sigma of 0.02
 Cl5A-O54A
 1.42624 with sigma of 0.02
 Cl5A-O55A
 1.42624 with sigma of 0.02
 Cl5A-O56A
 1.42624 with sigma of 0.02
 Cl5A-O57A
 1.42624 with sigma of 0.02
 O54A-O55A
 2.32905 with sigma of 0.02
 O54A-O56A
 2.32905 with sigma of 0.02
 O54A-O57A
 2.32905 with sigma of 0.02
 O55A-O56A
 2.32905 with sigma of 0.02
 O55A-O57A
 2.32905 with sigma of 0.02
 O56A-O57A
 2.32905 with sigma of 0.02
 Cl5B-O54B
 1.42624 with sigma of 0.02
 Cl5B-O55B
 1.42624 with sigma of 0.02
 Cl5B-O56B
 1.42624 with sigma of 0.02
 Cl5B-O57B
 1.42624 with sigma of 0.02
 O54B-O55B
 2.32905 with sigma of 0.02
 O54B-O56B
 2.32905 with sigma of 0.02
 O54B-O57B
 2.32905 with sigma of 0.02
 O55B-O56B
 2.32905 with sigma of 0.02
 O55B-O57B
 2.32905 with sigma of 0.02
 O56B-O57B
 2.32905 with sigma of 0.02
 C67A-C68A
 1.48 with sigma of 0.02
 C68A-N69A
 1.15 with sigma of 0.02
 C67A-N69A
 2.63 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O49B \\sim O50B \\sim O51B \\sim O52B: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
O54B \\sim O55B \\sim O56B \\sim O57B: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 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)=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)=1.633*FVAR(2)
 Fixed Sof: Cl4A(0.65) O49A(0.65) O50A(0.65) O51A(0.65) O52A(0.65) Cl4B(0.35)
 O49B(0.35) O50B(0.35) O51B(0.35) O52B(0.35) Cl5A(0.75) O57A(0.75) O54A(0.75)
 O55A(0.75) O56A(0.75) Cl5B(0.25) O54B(0.25) O55B(0.25) O56B(0.25) O57B(0.25)
 C67A(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C68A(0.5) N69A(0.5) C67B(0.5)
 H67D(0.5) H67E(0.5) H67F(0.5) C68B(0.5) N69B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A),
 C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C22A(H22A), C23A(H23A),
 C24A(H24A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C34A(H34A),
 C35A(H35A), C36A(H36A), C37A(H37A), C4B(H4B), C5B(H5B), C6B(H6B), C10B(H10B),
 C11B(H11B), C12B(H12B), C13B(H13B), C16B(H16B), C17B(H17B), C18B(H18B),
 C19B(H19B), C22B(H22B), C23B(H23B), C24B(H24B), C28B(H28B), C29B(H29B),
 C30B(H30B), C31B(H31B), C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B)
5.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C67A(H67A,H67B,
 H67C), C67B(H67D,H67E,H67F)
;
_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 2.788
_oxdiff_exptl_absorpt_empirical_full_min 0.637
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
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 0.06288(6) 0.44452(6) 0.64826(2) 0.02036(17) Uani 1 1 d . . . . .
N2A N 0.0306(4) 0.4414(4) 0.60916(9) 0.0293(10) Uani 1 1 d . . . . .
C3A C -0.0079(5) 0.5323(5) 0.59671(11) 0.0335(12) Uani 1 1 d . . . . .
C4A C -0.0371(6) 0.5322(7) 0.56828(13) 0.0507(18) Uani 1 1 d . . . . .
H4A H -0.064948 0.594807 0.559722 0.061 Uiso 1 1 calc R U . . .
C5A C -0.0236(7) 0.4362(8) 0.55299(13) 0.060(2) Uani 1 1 d . . . . .
H5A H -0.042676 0.434117 0.533946 0.072 Uiso 1 1 calc R U . . .
C6A C 0.0179(6) 0.3442(7) 0.56580(14) 0.053(2) Uani 1 1 d . . . . .
H6A H 0.026804 0.279945 0.555556 0.064 Uiso 1 1 calc R U . . .
C7A C 0.0466(5) 0.3486(6) 0.59454(12) 0.0395(14) Uani 1 1 d . . . . .
C8A C -0.0200(4) 0.6229(5) 0.61669(12) 0.0310(12) Uani 1 1 d . . . . .
N9A N 0.0050(3) 0.5947(4) 0.64390(9) 0.0236(9) Uani 1 1 d . . . . .
C10A C -0.0085(4) 0.6706(4) 0.66405(12) 0.0270(11) Uani 1 1 d . . . . .
H10A H 0.004894 0.651512 0.682785 0.032 Uiso 1 1 calc R U . . .
C11A C -0.0418(5) 0.7769(5) 0.65803(14) 0.0368(13) Uani 1 1 d . . . . .
H11A H -0.051137 0.827213 0.672578 0.044 Uiso 1 1 calc R U . . .
C12A C -0.0606(5) 0.8068(6) 0.63050(16) 0.0445(16) Uani 1 1 d . . . . .
H12A H -0.079253 0.878496 0.626055 0.053 Uiso 1 1 calc R U . . .
C13A C -0.0513(5) 0.7283(6) 0.60927(14) 0.0428(16) Uani 1 1 d . . . . .
H13A H -0.065854 0.746042 0.590500 0.051 Uiso 1 1 calc R U . . .
C14A C 0.0941(5) 0.2631(5) 0.61235(13) 0.0387(14) Uani 1 1 d . . . . .
N15A N 0.1113(4) 0.2944(4) 0.63971(10) 0.0291(10) Uani 1 1 d . . . . .
C16A C 0.1568(5) 0.2225(5) 0.65766(15) 0.0374(14) Uani 1 1 d . . . . .
H16A H 0.169649 0.243774 0.676261 0.045 Uiso 1 1 calc R U . . .
C17A C 0.1851(6) 0.1179(6) 0.6493(2) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.216494 0.070007 0.662295 0.067 Uiso 1 1 calc R U . . .
C18A C 0.1668(7) 0.0843(7) 0.6219(2) 0.070(3) Uani 1 1 d . . . . .
H18A H 0.184657 0.013928 0.616047 0.084 Uiso 1 1 calc R U . . .
C19A C 0.1210(7) 0.1591(7) 0.60321(19) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.108368 0.139177 0.584494 0.072 Uiso 1 1 calc R U . . .
N20A N 0.0938(3) 0.4514(3) 0.68693(9) 0.0214(8) Uani 1 1 d . . . . .
C21A C 0.0178(5) 0.4189(4) 0.70577(11) 0.0254(10) Uani 1 1 d . . . . .
C22A C 0.0385(5) 0.4246(5) 0.73489(12) 0.0364(13) Uani 1 1 d . . . . .
H22A H -0.013438 0.401390 0.747942 0.044 Uiso 1 1 calc R U . . .
C23A C 0.1386(6) 0.4659(6) 0.74379(13) 0.0433(15) Uani 1 1 d . . . . .
H23A H 0.153594 0.471090 0.763044 0.052 Uiso 1 1 calc R U . . .
C24A C 0.2170(5) 0.4998(5) 0.72412(13) 0.0381(14) Uani 1 1 d . . . . .
H24A H 0.284243 0.527030 0.730029 0.046 Uiso 1 1 calc R U . . .
C25A C 0.1920(4) 0.4918(4) 0.69571(12) 0.0276(11) Uani 1 1 d . . . . .
C26A C -0.0814(4) 0.3810(4) 0.69186(10) 0.0231(10) Uani 1 1 d . . . . .
N27A N -0.0761(3) 0.3857(3) 0.66306(8) 0.0209(8) Uani 1 1 d . . . . .
C28A C -0.1622(4) 0.3507(4) 0.64791(11) 0.0238(10) Uani 1 1 d . . . . .
H28A H -0.157889 0.351844 0.628260 0.029 Uiso 1 1 calc R U . . .
C29A C -0.2571(5) 0.3129(5) 0.66056(13) 0.0320(12) Uani 1 1 d . . . . .
H29A H -0.316025 0.290398 0.649562 0.038 Uiso 1 1 calc R U . . .
C30A C -0.2630(5) 0.3091(5) 0.68971(13) 0.0347(13) Uani 1 1 d . . . . .
H30A H -0.326065 0.284069 0.698608 0.042 Uiso 1 1 calc R U . . .
C31A C -0.1739(5) 0.3431(5) 0.70559(12) 0.0327(12) Uani 1 1 d . . . . .
H31A H -0.176296 0.340393 0.725255 0.039 Uiso 1 1 calc R U . . .
C32A C 0.2611(4) 0.5215(4) 0.67166(12) 0.0279(11) Uani 1 1 d . . . . .
N33A N 0.2133(3) 0.5012(3) 0.64593(10) 0.0260(9) Uani 1 1 d . . . . .
C34A C 0.2719(5) 0.5215(5) 0.62239(13) 0.0331(12) Uani 1 1 d . . . . .
H34A H 0.239968 0.508538 0.604846 0.040 Uiso 1 1 calc R U . . .
C35A C 0.3771(6) 0.5605(6) 0.62329(16) 0.0436(15) Uani 1 1 d . . . . .
H35A H 0.416172 0.571540 0.606650 0.052 Uiso 1 1 calc R U . . .
C36A C 0.4238(5) 0.5831(5) 0.64904(18) 0.0446(16) Uani 1 1 d . . . . .
H36A H 0.494220 0.611406 0.649997 0.053 Uiso 1 1 calc R U . . .
C37A C 0.3653(5) 0.5633(4) 0.67357(15) 0.0354(13) Uani 1 1 d . . . . .
H37A H 0.396115 0.578114 0.691154 0.042 Uiso 1 1 calc R U . . .
Fe1B Fe 0.06998(6) 0.58025(6) 0.42816(2) 0.02599(19) Uani 1 1 d . . . . .
N2B N 0.0443(4) 0.5656(4) 0.38895(12) 0.0347(12) Uani 1 1 d . . . . .
C3B C -0.0526(6) 0.5223(6) 0.38068(19) 0.0506(19) Uani 1 1 d . . . . .
C4B C -0.0748(8) 0.5053(8) 0.3528(2) 0.071(3) Uani 1 1 d . . . . .
H4B H -0.140559 0.474173 0.347045 0.085 Uiso 1 1 calc R U . . .
C5B C 0.0034(10) 0.5357(9) 0.3333(2) 0.085(4) Uani 1 1 d . . . . .
H5B H -0.010618 0.526304 0.314082 0.102 Uiso 1 1 calc R U . . .
C6B C 0.1049(8) 0.5811(7) 0.34196(16) 0.060(2) Uani 1 1 d . . . . .
H6B H 0.157907 0.601063 0.328843 0.072 Uiso 1 1 calc R U . . .
C7B C 0.1217(6) 0.5943(5) 0.37070(14) 0.0383(14) Uani 1 1 d . . . . .
C8B C -0.1241(6) 0.4949(5) 0.4050(2) 0.054(2) Uani 1 1 d . . . . .
N9B N -0.0784(4) 0.5182(4) 0.43033(15) 0.0423(13) Uani 1 1 d . . . . .
C10B C -0.1356(5) 0.4967(5) 0.4539(2) 0.052(2) Uani 1 1 d . . . . .
H10B H -0.103564 0.511182 0.471329 0.063 Uiso 1 1 calc R U . . .
C11B C -0.2405(7) 0.4538(7) 0.4534(3) 0.080(4) Uani 1 1 d . . . . .
H11B H -0.278249 0.439791 0.470049 0.096 Uiso 1 1 calc R U . . .
C12B C -0.2868(7) 0.4328(6) 0.4276(3) 0.083(4) Uani 1 1 d . . . . .
H12B H -0.357686 0.405475 0.426673 0.099 Uiso 1 1 calc R U . . .
C13B C -0.2295(7) 0.4518(6) 0.4033(3) 0.070(3) Uani 1 1 d . . . . .
H13B H -0.260352 0.436230 0.385727 0.085 Uiso 1 1 calc R U . . .
C14B C 0.2189(5) 0.6391(4) 0.38500(11) 0.0283(11) Uani 1 1 d . . . . .
N15B N 0.2089(4) 0.6401(3) 0.41371(9) 0.0236(9) Uani 1 1 d . . . . .
C16B C 0.2926(4) 0.6805(4) 0.42873(11) 0.0253(10) Uani 1 1 d . . . . .
H16B H 0.286386 0.682586 0.448343 0.030 Uiso 1 1 calc R U . . .
C17B C 0.3878(5) 0.7191(5) 0.41649(13) 0.0316(12) Uani 1 1 d . . . . .
H17B H 0.444203 0.746581 0.427598 0.038 Uiso 1 1 calc R U . . .
C18B C 0.3969(5) 0.7159(5) 0.38724(14) 0.0356(13) Uani 1 1 d . . . . .
H18B H 0.460473 0.740361 0.378464 0.043 Uiso 1 1 calc R U . . .
C19B C 0.3117(6) 0.6766(5) 0.37130(12) 0.0366(13) Uani 1 1 d . . . . .
H19B H 0.316300 0.675044 0.351657 0.044 Uiso 1 1 calc R U . . .
N20B N 0.0997(4) 0.5937(4) 0.46706(11) 0.0305(10) Uani 1 1 d . . . . .
C21B C 0.1490(4) 0.5103(5) 0.48074(13) 0.0327(12) Uani 1 1 d . . . . .
C22B C 0.1799(6) 0.5214(6) 0.50898(13) 0.0416(14) Uani 1 1 d . . . . .
H22B H 0.215250 0.464698 0.518375 0.050 Uiso 1 1 calc R U . . .
C23B C 0.1570(6) 0.6186(6) 0.52278(14) 0.0485(17) Uani 1 1 d . . . . .
H23B H 0.177154 0.627364 0.541620 0.058 Uiso 1 1 calc R U . . .
C24B C 0.1043(6) 0.7027(6) 0.50878(14) 0.0439(15) Uani 1 1 d . . . . .
H24B H 0.088144 0.767625 0.518122 0.053 Uiso 1 1 calc R U . . .
C25B C 0.0761(5) 0.6888(5) 0.48056(13) 0.0363(13) Uani 1 1 d . . . . .
C26B C 0.1643(4) 0.4154(5) 0.46243(12) 0.0312(12) Uani 1 1 d . . . . .
N27B N 0.1338(3) 0.4339(4) 0.43483(10) 0.0267(9) Uani 1 1 d . . . . .
C28B C 0.1444(5) 0.3520(5) 0.41615(13) 0.0314(12) Uani 1 1 d . . . . .
H28B H 0.125983 0.364457 0.397329 0.038 Uiso 1 1 calc R U . . .
C29B C 0.1819(5) 0.2496(5) 0.42393(15) 0.0362(13) Uani 1 1 d . . . . .
H29B H 0.187384 0.194003 0.410580 0.043 Uiso 1 1 calc R U . . .
C30B C 0.2111(5) 0.2307(5) 0.45196(15) 0.0389(14) Uani 1 1 d . . . . .
H30B H 0.235635 0.162244 0.457681 0.047 Uiso 1 1 calc R U . . .
C31B C 0.2032(5) 0.3148(5) 0.47099(15) 0.0393(14) Uani 1 1 d . . . . .
H31B H 0.224178 0.304130 0.489712 0.047 Uiso 1 1 calc R U . . .
C32B C 0.0219(5) 0.7666(5) 0.46154(14) 0.0363(13) Uani 1 1 d . . . . .
N33B N 0.0122(4) 0.7288(4) 0.43447(11) 0.0318(10) Uani 1 1 d . . . . .
C34B C -0.0347(5) 0.7941(5) 0.41503(15) 0.0366(13) Uani 1 1 d . . . . .
H34B H -0.041490 0.768971 0.396530 0.044 Uiso 1 1 calc R U . . .
C35B C -0.0733(5) 0.8977(5) 0.42167(18) 0.0446(16) Uani 1 1 d . . . . .
H35B H -0.104856 0.941325 0.407761 0.054 Uiso 1 1 calc R U . . .
C36B C -0.0646(6) 0.9354(5) 0.44906(19) 0.0519(18) Uani 1 1 d . . . . .
H36B H -0.090701 1.004268 0.453919 0.062 Uiso 1 1 calc R U . . .
C37B C -0.0159(6) 0.8686(5) 0.46937(16) 0.0450(16) Uani 1 1 d . . . . .
H37B H -0.009012 0.892421 0.487974 0.054 Uiso 1 1 calc R U . . .
Cl38 Cl 0.35711(13) 0.31819(12) 0.55909(3) 0.0396(3) Uani 1 1 d . . . . .
O39 O 0.3380(5) 0.3016(5) 0.58921(11) 0.0598(14) Uani 1 1 d . . . . .
O40 O 0.3805(5) 0.4321(4) 0.55485(12) 0.0629(15) Uani 1 1 d . . . . .
O41 O 0.4476(5) 0.2524(5) 0.55141(12) 0.0690(17) Uani 1 1 d . . . . .
O42 O 0.2600(5) 0.2870(5) 0.54405(14) 0.0722(18) Uani 1 1 d . . . . .
Cl43 Cl 0.25378(18) 0.76946(14) 0.28041(3) 0.0536(5) Uani 1 1 d . . . . .
O44 O 0.1647(5) 0.6960(5) 0.27567(10) 0.0575(14) Uani 1 1 d . . . . .
O45 O 0.3198(6) 0.7769(7) 0.25543(11) 0.083(2) Uani 1 1 d . . . . .
O46 O 0.3193(5) 0.7288(5) 0.30355(10) 0.0602(14) Uani 1 1 d . . . . .
O47 O 0.2126(8) 0.8750(6) 0.28790(16) 0.104(3) Uani 1 1 d . . . . .
Cl4A Cl -0.0970(2) 0.2193(2) 0.48508(7) 0.0428(7) Uiso 0.65 1 d D . P A 1
O49A O -0.1299(9) 0.3061(8) 0.5035(2) 0.077(3) Uiso 0.65 1 d D . P A 1
O50A O -0.0160(12) 0.1594(12) 0.5022(3) 0.104(5) Uiso 0.65 1 d D . P A 1
O51A O -0.0532(7) 0.2579(7) 0.45984(16) 0.056(2) Uiso 0.65 1 d D . P A 1
O52A O -0.1890(7) 0.1555(9) 0.4797(2) 0.056(2) Uiso 0.65 1 d D . P A 1
Cl4B Cl -0.0911(5) 0.2111(5) 0.49392(14) 0.0472(14) Uiso 0.35 1 d D . P B 2
O49B O -0.0529(18) 0.3185(14) 0.4933(5) 0.092(6) Uiso 0.35 1 d D . P B 2
O50B O -0.0144(13) 0.1272(13) 0.4947(4) 0.054(4) Uiso 0.35 1 d D . P B 2
O51B O -0.180(2) 0.185(3) 0.4756(7) 0.18(2) Uiso 0.35 1 d D . P B 2
O52B O -0.148(3) 0.213(3) 0.5225(5) 0.158(13) Uiso 0.35 1 d D . P B 2
Cl5A Cl 0.2362(2) 0.8168(2) 0.58074(6) 0.0422(6) Uiso 0.75 1 d D . P C 1
O57A O 0.2850(9) 0.8543(9) 0.6058(2) 0.090(3) Uiso 0.75 1 d D . P C 1
O54A O 0.1988(9) 0.7061(8) 0.5859(2) 0.089(3) Uiso 0.75 1 d D . P C 1
O55A O 0.1442(7) 0.8831(8) 0.5735(2) 0.077(2) Uiso 0.75 1 d D . P C 1
O56A O 0.3084(9) 0.8203(9) 0.5573(2) 0.091(3) Uiso 0.75 1 d D . P C 1
Cl5B Cl 0.2574(9) 0.7984(9) 0.5850(2) 0.065(3) Uiso 0.25 1 d D . P D 2
O54B O 0.209(2) 0.772(2) 0.6131(4) 0.081(8) Uiso 0.25 1 d D . P D 2
O55B O 0.1559(13) 0.8304(16) 0.5683(4) 0.044(4) Uiso 0.25 1 d D . P D 2
O56B O 0.3106(17) 0.7168(16) 0.5743(5) 0.065(6) Uiso 0.25 1 d D . P D 2
O57B O 0.3140(15) 0.8971(13) 0.5940(4) 0.046(4) Uiso 0.25 1 d D . P D 2
C58 C 0.6629(8) 0.4142(9) 0.5387(2) 0.074(3) Uani 1 1 d . . . . .
H58A H 0.700647 0.479618 0.533208 0.111 Uiso 1 1 calc R U . . .
H58B H 0.586674 0.421131 0.534200 0.111 Uiso 1 1 calc R U . . .
H58C H 0.693048 0.352869 0.528706 0.111 Uiso 1 1 calc R U . . .
C59 C 0.6752(9) 0.3977(9) 0.5683(2) 0.079(3) Uani 1 1 d . . . . .
N60 N 0.6848(12) 0.3851(11) 0.5924(2) 0.132(5) Uani 1 1 d . . . . .
C61 C 0.4548(7) 0.6658(8) 0.51983(19) 0.064(2) Uani 1 1 d . . . . .
H61A H 0.418246 0.630694 0.535353 0.096 Uiso 1 1 calc R U . . .
H61B H 0.412965 0.727987 0.513797 0.096 Uiso 1 1 calc R U . . .
H61C H 0.526053 0.689290 0.525771 0.096 Uiso 1 1 calc R U . . .
C62 C 0.4653(7) 0.5905(7) 0.49688(16) 0.0549(19) Uani 1 1 d . . . . .
N63 N 0.4735(9) 0.5293(9) 0.47896(18) 0.094(3) Uani 1 1 d . . . . .
C64 C 0.2345(12) 1.0345(8) 0.5185(2) 0.087(3) Uani 1 1 d . . . . .
H64A H 0.280316 1.098243 0.518400 0.131 Uiso 1 1 calc R U . . .
H64B H 0.238895 0.999697 0.536704 0.131 Uiso 1 1 calc R U . . .
H64C H 0.160239 1.055577 0.514864 0.131 Uiso 1 1 calc R U . . .
C65 C 0.2700(8) 0.9609(7) 0.49735(17) 0.062(2) Uani 1 1 d . . . . .
N66 N 0.2987(8) 0.9027(8) 0.48006(17) 0.080(2) Uani 1 1 d . . . . .
C67A C -0.094(2) 0.774(2) 0.3009(4) 0.088(6) Uiso 0.5 1 d D . P E 1
H67A H -0.098223 0.836540 0.288809 0.132 Uiso 0.5 1 calc R U P E 1
H67B H -0.154739 0.725975 0.297023 0.132 Uiso 0.5 1 calc R U P E 1
H67C H -0.026934 0.735388 0.297440 0.132 Uiso 0.5 1 calc R U P E 1
C68A C -0.0982(18) 0.8086(18) 0.3307(4) 0.065(5) Uiso 0.5 1 d D . P E 1
N69A N -0.0735(17) 0.8528(15) 0.3514(3) 0.072(4) Uiso 0.5 1 d D . P E 1
C67B C -0.009(4) 0.893(4) 0.3070(9) 0.178(17) Uiso 0.5 1 d . . P F 2
H67D H -0.042760 0.959353 0.300432 0.266 Uiso 0.5 1 calc R U P F 2
H67E H -0.006087 0.841145 0.291816 0.266 Uiso 0.5 1 calc R U P F 2
H67F H 0.063093 0.908317 0.313674 0.266 Uiso 0.5 1 calc R U P F 2
C68B C -0.0729(16) 0.8488(17) 0.3296(4) 0.057(4) Uiso 0.5 1 d . . P F 2
N69B N -0.1246(19) 0.8387(17) 0.3519(4) 0.083(5) Uiso 0.5 1 d . . P F 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'
Cl Cl 0.3639 0.7018 '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'
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'
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 80.9(2) . . ?
N2A Fe1A N15A 81.0(2) . . ?
N2A Fe1A N27A 99.13(18) . . ?
N2A Fe1A N33A 98.5(2) . . ?
N15A Fe1A N9A 161.91(19) . . ?
N15A Fe1A N27A 89.55(18) . . ?
N20A Fe1A N2A 178.5(2) . . ?
N20A Fe1A N9A 97.59(18) . . ?
N20A Fe1A N15A 100.5(2) . . ?
N20A Fe1A N27A 81.05(18) . . ?
N20A Fe1A N33A 81.35(19) . . ?
N27A Fe1A N9A 93.83(17) . . ?
N33A Fe1A N9A 90.11(18) . . ?
N33A Fe1A N15A 92.04(18) . . ?
N33A Fe1A N27A 162.32(18) . . ?
C3A N2A Fe1A 119.0(4) . . ?
C7A N2A Fe1A 119.3(4) . . ?
C7A N2A C3A 121.7(5) . . ?
N2A C3A C4A 120.9(6) . . ?
N2A C3A C8A 112.3(5) . . ?
C4A C3A C8A 126.7(7) . . ?
C3A C4A H4A 120.9 . . ?
C5A C4A C3A 118.2(8) . . ?
C5A C4A H4A 120.9 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.5(6) . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A H6A 120.4 . . ?
C5A C6A C7A 119.2(7) . . ?
C7A C6A H6A 120.4 . . ?
N2A C7A C6A 119.6(7) . . ?
N2A C7A C14A 111.5(5) . . ?
C6A C7A C14A 129.0(7) . . ?
N9A C8A C3A 113.1(5) . . ?
N9A C8A C13A 122.2(6) . . ?
C13A C8A C3A 124.6(5) . . ?
C8A N9A Fe1A 114.4(4) . . ?
C10A N9A Fe1A 127.8(4) . . ?
C10A N9A C8A 117.8(5) . . ?
N9A C10A H10A 118.7 . . ?
N9A C10A C11A 122.6(5) . . ?
C11A C10A H10A 118.7 . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A C10A 119.5(6) . . ?
C12A C11A H11A 120.2 . . ?
C11A C12A H12A 120.5 . . ?
C11A C12A C13A 119.0(6) . . ?
C13A C12A H12A 120.5 . . ?
C8A C13A C12A 118.7(6) . . ?
C8A C13A H13A 120.6 . . ?
C12A C13A H13A 120.6 . . ?
N15A C14A C7A 113.9(5) . . ?
N15A C14A C19A 121.2(7) . . ?
C19A C14A C7A 124.9(7) . . ?
C14A N15A Fe1A 114.2(4) . . ?
C16A N15A Fe1A 127.2(4) . . ?
C16A N15A C14A 118.6(5) . . ?
N15A C16A H16A 119.0 . . ?
N15A C16A C17A 122.0(7) . . ?
C17A C16A H16A 119.0 . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A C16A 120.1(8) . . ?
C18A C17A H17A 119.9 . . ?
C17A C18A H18A 121.1 . . ?
C17A C18A C19A 117.8(7) . . ?
C19A C18A H18A 121.1 . . ?
C14A C19A C18A 120.2(8) . . ?
C14A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C21A N20A Fe1A 119.6(4) . . ?
C21A N20A C25A 120.9(5) . . ?
C25A N20A Fe1A 119.5(4) . . ?
N20A C21A C22A 120.6(5) . . ?
N20A C21A C26A 111.8(4) . . ?
C22A C21A C26A 127.6(5) . . ?
C21A C22A H22A 120.8 . . ?
C23A C22A C21A 118.3(6) . . ?
C23A C22A H22A 120.8 . . ?
C22A C23A H23A 119.6 . . ?
C22A C23A C24A 120.7(6) . . ?
C24A C23A H23A 119.6 . . ?
C23A C24A H24A 120.9 . . ?
C25A C24A C23A 118.2(6) . . ?
C25A C24A H24A 120.9 . . ?
N20A C25A C24A 121.1(5) . . ?
N20A C25A C32A 111.3(5) . . ?
C24A C25A C32A 127.6(5) . . ?
N27A C26A C21A 113.4(5) . . ?
N27A C26A C31A 121.4(5) . . ?
C31A C26A C21A 125.2(5) . . ?
C26A N27A Fe1A 114.2(3) . . ?
C28A N27A Fe1A 127.1(3) . . ?
C28A N27A C26A 118.7(4) . . ?
N27A C28A H28A 118.9 . . ?
N27A C28A C29A 122.2(5) . . ?
C29A C28A H28A 118.9 . . ?
C28A C29A H29A 120.5 . . ?
C30A C29A C28A 119.1(5) . . ?
C30A C29A H29A 120.5 . . ?
C29A C30A H30A 120.4 . . ?
C29A C30A C31A 119.3(5) . . ?
C31A C30A H30A 120.4 . . ?
C26A C31A C30A 119.3(5) . . ?
C26A C31A H31A 120.4 . . ?
C30A C31A H31A 120.4 . . ?
N33A C32A C25A 113.4(5) . . ?
N33A C32A C37A 121.3(6) . . ?
C37A C32A C25A 125.3(5) . . ?
C32A N33A Fe1A 114.4(4) . . ?
C34A N33A Fe1A 127.5(4) . . ?
C34A N33A C32A 118.1(5) . . ?
N33A C34A H34A 118.7 . . ?
N33A C34A C35A 122.5(6) . . ?
C35A C34A H34A 118.7 . . ?
C34A C35A H35A 120.4 . . ?
C36A C35A C34A 119.2(6) . . ?
C36A C35A H35A 120.4 . . ?
C35A C36A H36A 120.2 . . ?
C35A C36A C37A 119.5(6) . . ?
C37A C36A H36A 120.2 . . ?
C32A C37A C36A 119.3(6) . . ?
C32A C37A H37A 120.4 . . ?
C36A C37A H37A 120.4 . . ?
N2B Fe1B N9B 82.0(3) . . ?
N2B Fe1B N15B 80.7(2) . . ?
N2B Fe1B N27B 97.8(2) . . ?
N2B Fe1B N33B 100.2(2) . . ?
N9B Fe1B N15B 162.7(2) . . ?
N9B Fe1B N27B 90.36(19) . . ?
N9B Fe1B N33B 90.98(19) . . ?
N15B Fe1B N27B 92.93(18) . . ?
N15B Fe1B N33B 91.10(19) . . ?
N20B Fe1B N2B 178.4(2) . . ?
N20B Fe1B N9B 99.3(2) . . ?
N20B Fe1B N15B 98.00(19) . . ?
N20B Fe1B N27B 81.2(2) . . ?
N20B Fe1B N33B 80.8(2) . . ?
N33B Fe1B N27B 162.0(2) . . ?
C3B N2B Fe1B 117.7(6) . . ?
C7B N2B Fe1B 119.6(4) . . ?
C7B N2B C3B 122.6(6) . . ?
N2B C3B C4B 120.9(9) . . ?
N2B C3B C8B 112.4(7) . . ?
C4B C3B C8B 126.7(8) . . ?
C3B C4B H4B 121.1 . . ?
C3B C4B C5B 117.8(8) . . ?
C5B C4B H4B 121.1 . . ?
C4B C5B H5B 119.4 . . ?
C4B C5B C6B 121.2(8) . . ?
C6B C5B H5B 119.4 . . ?
C5B C6B H6B 121.3 . . ?
C7B C6B C5B 117.3(9) . . ?
C7B C6B H6B 121.3 . . ?
N2B C7B C6B 120.1(7) . . ?
N2B C7B C14B 112.1(5) . . ?
C6B C7B C14B 127.9(7) . . ?
N9B C8B C3B 113.3(6) . . ?
N9B C8B C13B 120.9(9) . . ?
C13B C8B C3B 125.8(9) . . ?
C8B N9B Fe1B 114.6(5) . . ?
C10B N9B Fe1B 126.9(6) . . ?
C10B N9B C8B 118.6(6) . . ?
N9B C10B H10B 118.6 . . ?
N9B C10B C11B 122.9(10) . . ?
C11B C10B H10B 118.6 . . ?
C10B C11B H11B 120.9 . . ?
C12B C11B C10B 118.1(10) . . ?
C12B C11B H11B 120.9 . . ?
C11B C12B H12B 119.9 . . ?
C11B C12B C13B 120.3(8) . . ?
C13B C12B H12B 119.9 . . ?
C8B C13B H13B 120.4 . . ?
C12B C13B C8B 119.2(10) . . ?
C12B C13B H13B 120.4 . . ?
N15B C14B C7B 112.8(5) . . ?
N15B C14B C19B 122.4(5) . . ?
C19B C14B C7B 124.8(5) . . ?
C14B N15B Fe1B 114.8(4) . . ?
C16B N15B Fe1B 127.7(4) . . ?
C16B N15B C14B 117.5(5) . . ?
N15B C16B H16B 118.4 . . ?
N15B C16B C17B 123.2(5) . . ?
C17B C16B H16B 118.4 . . ?
C16B C17B H17B 120.8 . . ?
C16B C17B C18B 118.4(5) . . ?
C18B C17B H17B 120.8 . . ?
C17B C18B H18B 120.2 . . ?
C19B C18B C17B 119.7(6) . . ?
C19B C18B H18B 120.2 . . ?
C14B C19B H19B 120.6 . . ?
C18B C19B C14B 118.8(5) . . ?
C18B C19B H19B 120.6 . . ?
C21B N20B Fe1B 119.2(4) . . ?
C21B N20B C25B 121.2(6) . . ?
C25B N20B Fe1B 119.5(4) . . ?
N20B C21B C22B 120.4(6) . . ?
N20B C21B C26B 112.0(5) . . ?
C22B C21B C26B 127.6(6) . . ?
C21B C22B H22B 120.7 . . ?
C23B C22B C21B 118.7(7) . . ?
C23B C22B H22B 120.7 . . ?
C22B C23B H23B 119.7 . . ?
C24B C23B C22B 120.5(6) . . ?
C24B C23B H23B 119.7 . . ?
C23B C24B H24B 120.5 . . ?
C23B C24B C25B 119.0(6) . . ?
C25B C24B H24B 120.5 . . ?
N20B C25B C24B 120.2(6) . . ?
N20B C25B C32B 111.4(5) . . ?
C24B C25B C32B 128.4(6) . . ?
N27B C26B C21B 113.3(5) . . ?
N27B C26B C31B 121.2(6) . . ?
C31B C26B C21B 125.4(6) . . ?
C26B N27B Fe1B 114.0(4) . . ?
C28B N27B Fe1B 127.5(4) . . ?
C28B N27B C26B 118.3(5) . . ?
N27B C28B H28B 118.9 . . ?
N27B C28B C29B 122.2(6) . . ?
C29B C28B H28B 118.9 . . ?
C28B C29B H29B 120.4 . . ?
C28B C29B C30B 119.2(6) . . ?
C30B C29B H29B 120.4 . . ?
C29B C30B H30B 120.6 . . ?
C31B C30B C29B 118.8(6) . . ?
C31B C30B H30B 120.6 . . ?
C26B C31B H31B 120.0 . . ?
C30B C31B C26B 120.1(6) . . ?
C30B C31B H31B 120.0 . . ?
N33B C32B C25B 113.2(5) . . ?
N33B C32B C37B 121.9(6) . . ?
C37B C32B C25B 125.0(6) . . ?
C32B N33B Fe1B 115.0(4) . . ?
C34B N33B Fe1B 126.6(4) . . ?
C34B N33B C32B 118.4(5) . . ?
N33B C34B H34B 118.9 . . ?
N33B C34B C35B 122.2(7) . . ?
C35B C34B H34B 118.9 . . ?
C34B C35B H35B 120.3 . . ?
C36B C35B C34B 119.4(7) . . ?
C36B C35B H35B 120.3 . . ?
C35B C36B H36B 120.5 . . ?
C35B C36B C37B 118.9(6) . . ?
C37B C36B H36B 120.5 . . ?
C32B C37B C36B 119.2(7) . . ?
C32B C37B H37B 120.4 . . ?
C36B C37B H37B 120.4 . . ?
O40 Cl38 O39 107.7(4) . . ?
O41 Cl38 O39 107.3(3) . . ?
O41 Cl38 O40 111.1(4) . . ?
O41 Cl38 O42 111.7(4) . . ?
O42 Cl38 O39 108.3(4) . . ?
O42 Cl38 O40 110.7(4) . . ?
O44 Cl43 O45 109.9(3) . . ?
O44 Cl43 O46 109.0(4) . . ?
O44 Cl43 O47 109.7(5) . . ?
O45 Cl43 O46 109.4(4) . . ?
O47 Cl43 O45 110.2(5) . . ?
O47 Cl43 O46 108.6(4) . . ?
O49A Cl4A O50A 102.9(8) . . ?
O51A Cl4A O49A 112.3(6) . . ?
O51A Cl4A O50A 112.4(7) . . ?
O51A Cl4A O52A 110.3(6) . . ?
O52A Cl4A O49A 107.4(6) . . ?
O52A Cl4A O50A 111.4(8) . . ?
O49B Cl4B O51B 116.8(17) . . ?
O49B Cl4B O52B 99.1(13) . . ?
O50B Cl4B O49B 118.0(12) . . ?
O50B Cl4B O51B 111.6(16) . . ?
O50B Cl4B O52B 107.4(14) . . ?
O51B Cl4B O52B 101.1(16) . . ?
O57A Cl5A O54A 107.3(6) . . ?
O57A Cl5A O55A 110.6(6) . . ?
O57A Cl5A O56A 112.5(7) . . ?
O55A Cl5A O54A 108.8(6) . . ?
O56A Cl5A O54A 110.9(6) . . ?
O56A Cl5A O55A 106.7(6) . . ?
O54B Cl5B O55B 101.0(13) . . ?
O56B Cl5B O54B 112.4(15) . . ?
O56B Cl5B O55B 114.0(13) . . ?
O56B Cl5B O57B 121.0(14) . . ?
O57B Cl5B O54B 96.2(12) . . ?
O57B Cl5B O55B 109.1(12) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
N60 C59 C58 179.5(15) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
N63 C62 C61 178.9(11) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
N66 C65 C64 179.2(9) . . ?
H67A C67A H67B 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C68A C67A H67A 109.5 . . ?
C68A C67A H67B 109.5 . . ?
C68A C67A H67C 109.5 . . ?
N69A C68A C67A 159(3) . . ?
H67D C67B H67E 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C68B C67B H67D 109.5 . . ?
C68B C67B H67E 109.5 . . ?
C68B C67B H67F 109.5 . . ?
N69B C68B C67B 163(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A N2A 1.890(4) . ?
Fe1A N9A 1.979(4) . ?
Fe1A N15A 1.972(5) . ?
Fe1A N20A 1.868(4) . ?
Fe1A N27A 1.974(4) . ?
Fe1A N33A 1.969(4) . ?
N2A C3A 1.343(8) . ?
N2A C7A 1.343(8) . ?
C3A C4A 1.390(8) . ?
C3A C8A 1.464(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.389(12) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.374(13) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.403(9) . ?
C7A C14A 1.463(10) . ?
C8A N9A 1.366(7) . ?
C8A C13A 1.390(9) . ?
N9A C10A 1.340(7) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.392(8) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.371(10) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.393(11) . ?
C13A H13A 0.9300 . ?
C14A N15A 1.364(8) . ?
C14A C19A 1.383(10) . ?
N15A C16A 1.342(8) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.383(9) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.379(14) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.389(14) . ?
C19A H19A 0.9300 . ?
N20A C21A 1.347(7) . ?
N20A C25A 1.363(7) . ?
C21A C22A 1.400(7) . ?
C21A C26A 1.457(8) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.390(10) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.398(10) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.381(8) . ?
C25A C32A 1.462(8) . ?
C26A N27A 1.364(6) . ?
C26A C31A 1.384(8) . ?
N27A C28A 1.343(6) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.386(8) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.380(8) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.387(9) . ?
C31A H31A 0.9300 . ?
C32A N33A 1.372(7) . ?
C32A C37A 1.377(8) . ?
N33A C34A 1.347(7) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.372(9) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.372(11) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.383(10) . ?
C37A H37A 0.9300 . ?
Fe1B N2B 1.887(5) . ?
Fe1B N9B 1.970(5) . ?
Fe1B N15B 1.972(5) . ?
Fe1B N20B 1.881(5) . ?
Fe1B N27B 1.979(4) . ?
Fe1B N33B 1.972(5) . ?
N2B C3B 1.355(8) . ?
N2B C7B 1.328(9) . ?
C3B C4B 1.363(12) . ?
C3B C8B 1.482(13) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.378(17) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.421(14) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.383(9) . ?
C7B C14B 1.473(8) . ?
C8B N9B 1.351(11) . ?
C8B C13B 1.395(11) . ?
N9B C10B 1.340(10) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.386(11) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.365(17) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.369(17) . ?
C13B H13B 0.9300 . ?
C14B N15B 1.362(7) . ?
C14B C19B 1.385(9) . ?
N15B C16B 1.340(7) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.383(8) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.387(9) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.373(9) . ?
C19B H19B 0.9300 . ?
N20B C21B 1.350(8) . ?
N20B C25B 1.358(8) . ?
C21B C22B 1.394(9) . ?
C21B C26B 1.460(9) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.384(10) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.382(11) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.388(10) . ?
C25B C32B 1.467(9) . ?
C26B N27B 1.375(8) . ?
C26B C31B 1.380(9) . ?
N27B C28B 1.342(7) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.383(8) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.391(10) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.369(10) . ?
C31B H31B 0.9300 . ?
C32B N33B 1.365(8) . ?
C32B C37B 1.381(9) . ?
N33B C34B 1.346(8) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.389(9) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.377(12) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.394(11) . ?
C37B H37B 0.9300 . ?
Cl38 O39 1.456(5) . ?
Cl38 O40 1.437(6) . ?
Cl38 O41 1.416(6) . ?
Cl38 O42 1.435(6) . ?
Cl43 O44 1.430(6) . ?
Cl43 O45 1.433(7) . ?
Cl43 O46 1.445(5) . ?
Cl43 O47 1.430(7) . ?
Cl4A O49A 1.431(10) . ?
Cl4A O50A 1.475(13) . ?
Cl4A O51A 1.390(8) . ?
Cl4A O52A 1.393(9) . ?
Cl4B O49B 1.394(17) . ?
Cl4B O50B 1.391(14) . ?
Cl4B O51B 1.43(2) . ?
Cl4B O52B 1.518(19) . ?
Cl5A O57A 1.403(10) . ?
Cl5A O54A 1.450(10) . ?
Cl5A O55A 1.429(9) . ?
Cl5A O56A 1.416(10) . ?
Cl5B O54B 1.493(18) . ?
Cl5B O55B 1.521(17) . ?
Cl5B O56B 1.294(17) . ?
Cl5B O57B 1.455(17) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C59 1.422(14) . ?
C59 N60 1.154(15) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 C62 1.429(11) . ?
C62 N63 1.134(11) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C65 1.414(14) . ?
C65 N66 1.139(12) . ?
C67A H67A 0.9600 . ?
C67A H67B 0.9600 . ?
C67A H67C 0.9600 . ?
C67A C68A 1.471(19) . ?
C68A N69A 1.161(19) . ?
C67B H67D 0.9600 . ?
C67B H67E 0.9600 . ?
C67B H67F 0.9600 . ?
C67B C68B 1.42(4) . ?
C68B N69B 1.23(3) . ?
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 -177.3(5) . . . . ?
Fe1A N2A C3A C8A -0.6(6) . . . . ?
Fe1A N2A C7A C6A 177.0(5) . . . . ?
Fe1A N2A C7A C14A -3.0(7) . . . . ?
Fe1A N9A C10A C11A 174.6(4) . . . . ?
Fe1A N15A C16A C17A 178.3(5) . . . . ?
Fe1A N20A C21A C22A -179.2(4) . . . . ?
Fe1A N20A C21A C26A 0.3(6) . . . . ?
Fe1A N20A C25A C24A 178.9(4) . . . . ?
Fe1A N20A C25A C32A -1.7(6) . . . . ?
Fe1A N27A C28A C29A -178.6(4) . . . . ?
Fe1A N33A C34A C35A -179.6(5) . . . . ?
N2A C3A C4A C5A -1.1(9) . . . . ?
N2A C3A C8A N9A -3.1(7) . . . . ?
N2A C3A C8A C13A 175.7(5) . . . . ?
N2A C7A C14A N15A 0.5(7) . . . . ?
N2A C7A C14A C19A -179.2(6) . . . . ?
C3A N2A C7A C6A -3.0(9) . . . . ?
C3A N2A C7A C14A 177.0(5) . . . . ?
C3A C4A C5A C6A -0.2(11) . . . . ?
C3A C8A N9A Fe1A 5.3(6) . . . . ?
C3A C8A N9A C10A -176.9(5) . . . . ?
C3A C8A C13A C12A 179.4(6) . . . . ?
C4A C3A C8A N9A 173.3(6) . . . . ?
C4A C3A C8A C13A -7.9(9) . . . . ?
C4A C5A C6A C7A -0.1(11) . . . . ?
C5A C6A C7A N2A 1.6(10) . . . . ?
C5A C6A C7A C14A -178.4(6) . . . . ?
C6A C7A C14A N15A -179.5(6) . . . . ?
C6A C7A C14A C19A 0.8(11) . . . . ?
C7A N2A C3A C4A 2.7(8) . . . . ?
C7A N2A C3A C8A 179.4(5) . . . . ?
C7A C14A N15A Fe1A 2.0(6) . . . . ?
C7A C14A N15A C16A -178.7(5) . . . . ?
C7A C14A C19A C18A 179.4(7) . . . . ?
C8A C3A C4A C5A -177.2(6) . . . . ?
C8A N9A C10A C11A -3.0(8) . . . . ?
N9A Fe1A N2A C3A 2.7(4) . . . . ?
N9A Fe1A N2A C7A -177.3(4) . . . . ?
N9A Fe1A N20A C21A 92.1(4) . . . . ?
N9A Fe1A N20A C25A -86.4(4) . . . . ?
N9A C8A C13A C12A -1.9(9) . . . . ?
N9A C10A C11A C12A -0.8(9) . . . . ?
C10A C11A C12A C13A 3.3(9) . . . . ?
C11A C12A C13A C8A -2.0(9) . . . . ?
C13A C8A N9A Fe1A -173.5(4) . . . . ?
C13A C8A N9A C10A 4.3(8) . . . . ?
C14A N15A C16A C17A -0.9(9) . . . . ?
N15A Fe1A N2A C3A -176.8(4) . . . . ?
N15A Fe1A N2A C7A 3.3(4) . . . . ?
N15A Fe1A N20A C21A -88.5(4) . . . . ?
N15A Fe1A N20A C25A 93.0(4) . . . . ?
N15A C14A C19A C18A -0.3(10) . . . . ?
N15A C16A C17A C18A 0.0(10) . . . . ?
C16A C17A C18A C19A 0.8(12) . . . . ?
C17A C18A C19A C14A -0.6(12) . . . . ?
C19A C14A N15A Fe1A -178.3(5) . . . . ?
C19A C14A N15A C16A 1.1(8) . . . . ?
N20A C21A C22A C23A 0.8(9) . . . . ?
N20A C21A C26A N27A 0.4(6) . . . . ?
N20A C21A C26A C31A -179.7(5) . . . . ?
N20A C25A C32A N33A -0.8(6) . . . . ?
N20A C25A C32A C37A -179.2(5) . . . . ?
C21A N20A C25A C24A 0.5(8) . . . . ?
C21A N20A C25A C32A 179.9(4) . . . . ?
C21A C22A C23A C24A -0.6(10) . . . . ?
C21A C26A N27A Fe1A -0.9(6) . . . . ?
C21A C26A N27A C28A 178.6(4) . . . . ?
C21A C26A C31A C30A -179.9(5) . . . . ?
C22A C21A C26A N27A 179.9(5) . . . . ?
C22A C21A C26A C31A -0.2(9) . . . . ?
C22A C23A C24A C25A 0.4(10) . . . . ?
C23A C24A C25A N20A -0.3(9) . . . . ?
C23A C24A C25A C32A -179.6(6) . . . . ?
C24A C25A C32A N33A 178.5(5) . . . . ?
C24A C25A C32A C37A 0.1(9) . . . . ?
C25A N20A C21A C22A -0.7(8) . . . . ?
C25A N20A C21A C26A 178.7(4) . . . . ?
C25A C32A N33A Fe1A 2.8(5) . . . . ?
C25A C32A N33A C34A -177.3(5) . . . . ?
C25A C32A C37A C36A 176.9(5) . . . . ?
C26A C21A C22A C23A -178.6(6) . . . . ?
C26A N27A C28A C29A 1.9(8) . . . . ?
N27A Fe1A N2A C3A 95.2(4) . . . . ?
N27A Fe1A N2A C7A -84.8(4) . . . . ?
N27A Fe1A N20A C21A -0.6(4) . . . . ?
N27A Fe1A N20A C25A -179.1(4) . . . . ?
N27A C26A C31A C30A 0.0(9) . . . . ?
N27A C28A C29A C30A -1.2(9) . . . . ?
C28A C29A C30A C31A -0.1(9) . . . . ?
C29A C30A C31A C26A 0.6(9) . . . . ?
C31A C26A N27A Fe1A 179.2(4) . . . . ?
C31A C26A N27A C28A -1.3(8) . . . . ?
C32A N33A C34A C35A 0.6(8) . . . . ?
N33A Fe1A N2A C3A -86.0(4) . . . . ?
N33A Fe1A N2A C7A 94.0(4) . . . . ?
N33A Fe1A N20A C21A -179.0(4) . . . . ?
N33A Fe1A N20A C25A 2.6(4) . . . . ?
N33A C32A C37A C36A -1.3(8) . . . . ?
N33A C34A C35A C36A -2.0(10) . . . . ?
C34A C35A C36A C37A 1.7(10) . . . . ?
C35A C36A C37A C32A -0.1(9) . . . . ?
C37A C32A N33A Fe1A -178.8(4) . . . . ?
C37A C32A N33A C34A 1.1(7) . . . . ?
Fe1B N2B C3B C4B -177.3(6) . . . . ?
Fe1B N2B C3B C8B 0.9(7) . . . . ?
Fe1B N2B C7B C6B 178.2(5) . . . . ?
Fe1B N2B C7B C14B -2.1(6) . . . . ?
Fe1B N9B C10B C11B 179.3(5) . . . . ?
Fe1B N15B C16B C17B 179.0(4) . . . . ?
Fe1B N20B C21B C22B 174.8(4) . . . . ?
Fe1B N20B C21B C26B -4.5(6) . . . . ?
Fe1B N20B C25B C24B -175.6(4) . . . . ?
Fe1B N20B C25B C32B 3.7(6) . . . . ?
Fe1B N27B C28B C29B -174.2(4) . . . . ?
Fe1B N33B C34B C35B 179.7(4) . . . . ?
N2B C3B C4B C5B -1.4(13) . . . . ?
N2B C3B C8B N9B -0.2(8) . . . . ?
N2B C3B C8B C13B 178.4(6) . . . . ?
N2B C7B C14B N15B 0.7(7) . . . . ?
N2B C7B C14B C19B -179.4(5) . . . . ?
C3B N2B C7B C6B 0.3(9) . . . . ?
C3B N2B C7B C14B -180.0(5) . . . . ?
C3B C4B C5B C6B 1.4(15) . . . . ?
C3B C8B N9B Fe1B -0.6(7) . . . . ?
C3B C8B N9B C10B -179.9(5) . . . . ?
C3B C8B C13B C12B -178.6(7) . . . . ?
C4B C3B C8B N9B 177.9(7) . . . . ?
C4B C3B C8B C13B -3.5(12) . . . . ?
C4B C5B C6B C7B -0.5(14) . . . . ?
C5B C6B C7B N2B -0.3(11) . . . . ?
C5B C6B C7B C14B -180.0(7) . . . . ?
C6B C7B C14B N15B -179.6(6) . . . . ?
C6B C7B C14B C19B 0.2(10) . . . . ?
C7B N2B C3B C4B 0.6(10) . . . . ?
C7B N2B C3B C8B 178.8(5) . . . . ?
C7B C14B N15B Fe1B 0.8(6) . . . . ?
C7B C14B N15B C16B -179.3(4) . . . . ?
C7B C14B C19B C18B -179.7(5) . . . . ?
C8B C3B C4B C5B -179.4(8) . . . . ?
C8B N9B C10B C11B -1.4(9) . . . . ?
N9B Fe1B N2B C3B -0.9(4) . . . . ?
N9B Fe1B N2B C7B -178.9(5) . . . . ?
N9B Fe1B N20B C21B 91.1(4) . . . . ?
N9B Fe1B N20B C25B -92.0(4) . . . . ?
N9B C8B C13B C12B -0.1(10) . . . . ?
N9B C10B C11B C12B 0.0(11) . . . . ?
C10B C11B C12B C13B 1.3(12) . . . . ?
C11B C12B C13B C8B -1.3(11) . . . . ?
C13B C8B N9B Fe1B -179.2(5) . . . . ?
C13B C8B N9B C10B 1.4(9) . . . . ?
C14B N15B C16B C17B -0.9(8) . . . . ?
N15B Fe1B N2B C3B -180.0(5) . . . . ?
N15B Fe1B N2B C7B 2.1(4) . . . . ?
N15B Fe1B N20B C21B -89.6(4) . . . . ?
N15B Fe1B N20B C25B 87.3(4) . . . . ?
N15B C14B C19B C18B 0.1(8) . . . . ?
N15B C16B C17B C18B 0.0(8) . . . . ?
C16B C17B C18B C19B 1.0(9) . . . . ?
C17B C18B C19B C14B -1.0(9) . . . . ?
C19B C14B N15B Fe1B -179.0(4) . . . . ?
C19B C14B N15B C16B 0.9(8) . . . . ?
N20B C21B C22B C23B 1.3(9) . . . . ?
N20B C21B C26B N27B 5.0(7) . . . . ?
N20B C21B C26B C31B -173.9(5) . . . . ?
N20B C25B C32B N33B -3.0(7) . . . . ?
N20B C25B C32B C37B 177.4(6) . . . . ?
C21B N20B C25B C24B 1.3(8) . . . . ?
C21B N20B C25B C32B -179.5(5) . . . . ?
C21B C22B C23B C24B 0.1(10) . . . . ?
C21B C26B N27B Fe1B -3.4(6) . . . . ?
C21B C26B N27B C28B -180.0(5) . . . . ?
C21B C26B C31B C30B 178.2(6) . . . . ?
C22B C21B C26B N27B -174.3(6) . . . . ?
C22B C21B C26B C31B 6.8(10) . . . . ?
C22B C23B C24B C25B -0.8(10) . . . . ?
C23B C24B C25B N20B 0.1(9) . . . . ?
C23B C24B C25B C32B -179.0(6) . . . . ?
C24B C25B C32B N33B 176.2(6) . . . . ?
C24B C25B C32B C37B -3.4(10) . . . . ?
C25B N20B C21B C22B -2.0(8) . . . . ?
C25B N20B C21B C26B 178.6(5) . . . . ?
C25B C32B N33B Fe1B 1.1(6) . . . . ?
C25B C32B N33B C34B -179.0(5) . . . . ?
C25B C32B C37B C36B 179.1(6) . . . . ?
C26B C21B C22B C23B -179.4(6) . . . . ?
C26B N27B C28B C29B 1.8(8) . . . . ?
N27B Fe1B N2B C3B 88.3(4) . . . . ?
N27B Fe1B N2B C7B -89.7(4) . . . . ?
N27B Fe1B N20B C21B 2.2(4) . . . . ?
N27B Fe1B N20B C25B 179.1(4) . . . . ?
N27B C26B C31B C30B -0.7(9) . . . . ?
N27B C28B C29B C30B -0.9(9) . . . . ?
C28B C29B C30B C31B -0.8(9) . . . . ?
C29B C30B C31B C26B 1.6(9) . . . . ?
C31B C26B N27B Fe1B 175.6(4) . . . . ?
C31B C26B N27B C28B -1.0(8) . . . . ?
C32B N33B C34B C35B -0.1(8) . . . . ?
N33B Fe1B N2B C3B -90.5(4) . . . . ?
N33B Fe1B N2B C7B 91.5(4) . . . . ?
N33B Fe1B N20B C21B -179.4(4) . . . . ?
N33B Fe1B N20B C25B -2.5(4) . . . . ?
N33B C32B C37B C36B -0.6(10) . . . . ?
N33B C34B C35B C36B -0.6(9) . . . . ?
C34B C35B C36B C37B 0.7(10) . . . . ?
C35B C36B C37B C32B -0.1(10) . . . . ?
C37B C32B N33B Fe1B -179.2(5) . . . . ?
C37B C32B N33B C34B 0.7(8) . . . . ?
