# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_r1_smart_4_form_x2
_database_code_depnum_ccdc_archive 'CCDC 2086380'
loop_
_audit_author_name
_audit_author_address
'Jian Han'
;Utah State Uniersity
United States of America
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
gang.li@usu.edu
steve.and29@aggiemail.usu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Cl2 Fe N3 O2'
_chemical_formula_sum            'C30 H22 Cl2 Fe N3 O2'
_chemical_formula_weight         1166.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H44Cl4Fe2N4O6
_chemical_oxdiff_usercomment     'Fe Pincer dichloro'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3885(3)
_cell_length_b                   13.9248(4)
_cell_length_c                   16.7200(7)
_cell_angle_alpha                78.630(3)
_cell_angle_beta                 79.475(3)
_cell_angle_gamma                89.481(2)
_cell_volume                     2554.73(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10206
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.8150
_cell_measurement_theta_min      1.8120
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.1508
2 -1 0 0.1438
1 0 0 0.1478
-1 0 0 0.1541
-2 -1 0 0.1360
2 -2 -1 0.1394
-2 2 1 0.1394
-2 1 1 0.1398
2 -1 -1 0.1398
-1 -1 0 0.1404
1 1 0 0.1268
-1 2 1 0.1614
1 -2 -1 0.1340
1 2 0 0.1592
-2 -1 1 0.1160
2 1 -1 0.1404
1 -1 -1 0.1318
-1 1 1 0.1203
-2 -2 1 0.1255
-2 -1 2 0.1053
1 -2 -2 0.1337
-1 2 2 0.1292
-1 1 2 0.0975
1 -1 -2 0.1219
-1 0 2 0.0833
1 0 -2 0.1280
0 -2 -1 0.1482
-1 -2 1 0.1270
1 2 -1 0.1565
-1 -1 2 0.0945
1 1 -2 0.1189
0 -1 -1 0.1456
0 1 1 0.1438
0 0 -1 0.0736
0 0 1 0.0448
0 -1 1 0.1066
0 1 -1 0.1653
1 -2 2 0.1095
-1 2 -2 0.1709
1 0 2 0.1026
-1 0 -2 0.1379
-1 -1 -2 0.1269
1 1 2 0.0897
-1 1 -2 0.1480
1 1 1 0.1018
-1 -2 -1 0.1460

_exptl_crystal_preparation       'See lit'
_exptl_crystal_recrystallization_method 'See lit'
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.118
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9961 1.0002 0.0075 -0.0074 0.1295 -0.0389
1.9961 -1.0002 -0.0075 0.0074 -0.1295 0.0389
0.9982 -0.0006 -0.0034 -0.0022 -0.0630 -0.0058
-0.9982 0.0006 0.0034 0.0022 0.0630 0.0058
-1.9966 -0.9979 0.0060 0.0161 0.1224 0.0620
1.9950 -1.9985 -1.0083 -0.0244 -0.1399 0.0899
-1.9950 1.9985 1.0083 0.0244 0.1399 -0.0899
-1.9952 0.9994 1.0076 0.0361 0.1363 -0.0395
1.9952 -0.9994 -1.0076 -0.0361 -0.1363 0.0395
-0.9984 -0.9985 0.0026 0.0139 0.0594 0.0562
0.9984 0.9985 -0.0026 -0.0139 -0.0594 -0.0562
-0.9968 1.9979 1.0049 0.0222 0.0769 -0.0957
0.9968 -1.9979 -1.0049 -0.0222 -0.0769 0.0957
0.9986 1.9976 -0.0019 -0.0257 -0.0558 -0.1067
-1.9957 -0.9987 1.0060 0.0596 0.1291 0.0614
1.9957 0.9987 -1.0060 -0.0596 -0.1291 -0.0614
0.9970 -0.9989 -1.0042 -0.0339 -0.0733 0.0453
-0.9970 0.9989 1.0042 0.0339 0.0733 -0.0453
-1.9959 -1.9978 1.0053 0.0713 0.1256 0.1119
-1.9948 -0.9995 2.0060 0.1031 0.1359 0.0608
0.9959 -1.9971 -2.0049 -0.0657 -0.0837 0.0964
-0.9959 1.9971 2.0049 0.0657 0.0837 -0.0964
-0.9961 0.9981 2.0042 0.0774 0.0801 -0.0459
0.9961 -0.9981 -2.0042 -0.0774 -0.0801 0.0459
-0.9964 -0.0010 2.0034 0.0892 0.0765 0.0045
0.9964 0.0010 -2.0034 -0.0892 -0.0765 -0.0045
-0.0014 -1.9974 -1.0015 -0.0200 -0.0139 0.1015
-0.9977 -1.9983 1.0019 0.0692 0.0626 0.1061
0.9977 1.9983 -1.0019 -0.0692 -0.0626 -0.1061
-0.9966 -1.0001 2.0026 0.1009 0.0729 0.0550
0.9966 1.0001 -2.0026 -0.1009 -0.0729 -0.0550
-0.0011 -0.9983 -1.0008 -0.0318 -0.0103 0.0511
0.0011 0.9983 1.0008 0.0318 0.0103 -0.0511
-0.0009 0.0008 -1.0000 -0.0435 -0.0068 0.0006
0.0009 -0.0008 1.0000 0.0435 0.0068 -0.0006
0.0007 -0.9999 0.9992 0.0552 0.0032 0.0498
-0.0007 0.9999 -0.9992 -0.0552 -0.0032 -0.0498
0.9995 -2.0003 1.9951 0.1083 -0.0566 0.0939
-0.9995 2.0003 -1.9951 -0.1083 0.0566 -0.0939
1.0000 -0.0021 1.9966 0.0848 -0.0495 -0.0070
-1.0000 0.0021 -1.9966 -0.0848 0.0495 0.0070
-1.0002 -0.9969 -1.9974 -0.0731 0.0459 0.0575
1.0002 0.9969 1.9974 0.0731 -0.0459 -0.0575
-0.9998 1.0012 -1.9958 -0.0966 0.0530 -0.0434
0.9993 0.9977 0.9974 0.0296 -0.0526 -0.0569
-0.9996 -1.9968 -0.9981 -0.0178 0.0491 0.1073

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56896
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.671
_diffrn_reflns_theta_min         1.753
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 101.00   0.50   64.83    --   20.00  54.00   0.00  154
  2  ω    -72.00 -47.00   0.50   64.83    --   20.00  54.00-150.00   50
  3  ω    -34.00  50.00   0.50   64.83    --   20.00  54.00-150.00  168
  4  ω     71.00 110.00   0.50   64.83    --   20.00  54.00-150.00   78
  5  ω    -71.00 109.00   0.50   64.83    --   20.00  54.00 111.66  360
  6  ω    -72.00  66.00   0.50   64.83    --   20.00  54.00 -85.81  276
  7  ω     72.00  97.00   0.50   64.83    --   20.00  54.00 -85.81   50
  8  ω    -68.00  46.00   0.50   64.83    --   20.00  54.00 150.00  228
  9  ω     58.00  84.00   0.50   64.83    --   20.00  54.00 150.00   52
 10  ω    -71.00   2.00   0.50   64.83    --   20.00  54.00  60.00  146
 11  ω     10.00  36.00   0.50   64.83    --   20.00  54.00  60.00   52
 12  ω     75.00 109.00   0.50   64.83    --   20.00  54.00  60.00   68
 13  ω    -65.00 -35.00   0.50   64.83    --   20.00  54.00 -60.00   60
 14  ω      6.00  31.00   0.50   64.83    --   20.00  54.00 -60.00   50
 15  ω     60.00  85.00   0.50   64.83    --   20.00  54.00 -60.00   50
 16  ω    -67.00  47.00   0.50   64.83    --   20.00  54.00-120.00  228
 17  ω    -69.00 -41.00   0.50   64.83    --   20.00  54.00 -30.00   56
 18  ω    -16.00   9.00   0.50   64.83    --   20.00  54.00 -30.00   50
 19  ω    -69.00  46.00   0.50   64.83    --   20.00  54.00-180.00  230
 20  ω    -64.00   5.00   0.50   64.83    --   20.00  54.00   0.00  138
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0020378000
_diffrn_orient_matrix_UB_12      -0.0117917000
_diffrn_orient_matrix_UB_13      0.0434912000
_diffrn_orient_matrix_UB_21      -0.0630701000
_diffrn_orient_matrix_UB_22      0.0035949000
_diffrn_orient_matrix_UB_23      0.0068183000
_diffrn_orient_matrix_UB_31      -0.0058385000
_diffrn_orient_matrix_UB_32      -0.0504949000
_diffrn_orient_matrix_UB_33      -0.0006592000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9045
_reflns_number_total             15030
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.095
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         15030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.037
_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)+(0.1052P)²+1.5667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24B(H24B), C24A(H24A), C1B(H1B), C1A(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C23B(H23C,H23D), C23A(H23A,H23B), C8B(H8BA,H8BB), C8A(H8AA,H8AB)
2.c Aromatic/amide H refined with riding coordinates:
 C13B(H13B), C20A(H20A), C11B(H11B), C26A(H26A), C11A(H11A), C13A(H13A),
 C20B(H20B), C18B(H18B), C19B(H19B), C19A(H19A), C18A(H18A), C26B(H26B),
 C12B(H12B), C12A(H12A), C30A(H30A), C30B(H30B), C27A(H27A), C7B(H7B), C5B(H5B),
  C3B(H3B), C7A(H7A), C6B(H6B), C27B(H27B), C3A(H3A), C29B(H29B), C29A(H29A),
 C6A(H6A), C28A(H28A), C5A(H5A), C4B(H4B), C28B(H28B), C4A(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55003(4) 0.67662(4) 0.80038(3) 0.03669(14) Uani 1 1 d . . . . .
Fe1B Fe 0.94128(4) 0.82331(4) 0.20260(3) 0.03719(14) Uani 1 1 d . . . . .
Cl1A Cl 0.52377(9) 0.58721(8) 0.70448(7) 0.0537(3) Uani 1 1 d . . . . .
Cl1B Cl 0.86626(9) 0.91854(8) 0.29471(7) 0.0553(3) Uani 1 1 d . . . . .
Cl2A Cl 0.58932(10) 0.83695(8) 0.76566(8) 0.0609(3) Uani 1 1 d . . . . .
Cl2B Cl 0.95703(11) 0.66262(8) 0.24185(8) 0.0642(3) Uani 1 1 d . . . . .
O3B O 1.3023(2) 0.9206(2) 0.19573(18) 0.0518(7) Uani 1 1 d . . . . .
O3A O 0.9081(2) 0.5753(2) 0.80909(18) 0.0497(7) Uani 1 1 d . . . . .
O1B O 0.6206(2) 0.8286(2) 0.09980(18) 0.0542(7) Uani 1 1 d . . . . .
N2B N 1.0023(3) 0.8632(2) 0.08221(18) 0.0370(6) Uani 1 1 d . . . . .
O1A O 0.1730(2) 0.6723(2) 0.90223(19) 0.0563(7) Uani 1 1 d . . . . .
N2A N 0.5469(3) 0.6350(2) 0.92099(18) 0.0369(6) Uani 1 1 d . . . . .
N2 N 0.7331(3) 0.6349(2) 0.78136(19) 0.0390(7) Uani 1 1 d . . . . .
N1 N 1.1148(3) 0.8585(2) 0.22282(18) 0.0406(7) Uani 1 1 d . . . . .
N1A N 0.3584(3) 0.6837(2) 0.8266(2) 0.0440(7) Uani 1 1 d . . . . .
N1B N 0.7663(3) 0.8183(2) 0.1752(2) 0.0449(7) Uani 1 1 d . . . . .
C15B C 0.9409(3) 0.8612(2) 0.0182(2) 0.0383(8) Uani 1 1 d . . . . .
C15A C 0.4497(3) 0.6382(3) 0.9850(2) 0.0386(8) Uani 1 1 d . . . . .
C16B C 1.1211(3) 0.8863(3) 0.0428(2) 0.0387(8) Uani 1 1 d . . . . .
C17A C 0.6096(4) 0.6003(3) 1.0473(2) 0.0433(8) Uani 1 1 d . . . . .
C14B C 1.0161(4) 0.8826(3) -0.0602(2) 0.0435(8) Uani 1 1 d . . . . .
C14A C 0.4836(4) 0.6170(3) 1.0632(2) 0.0441(9) Uani 1 1 d . . . . .
C16A C 0.6437(3) 0.6117(3) 0.9609(2) 0.0390(8) Uani 1 1 d . . . . .
C21A C 0.7631(3) 0.5995(3) 0.9244(2) 0.0403(8) Uani 1 1 d . . . . .
C17B C 1.1335(3) 0.8985(3) -0.0437(2) 0.0429(8) Uani 1 1 d . . . . .
C25A C 0.8357(3) 0.7338(3) 0.6473(2) 0.0438(8) Uani 1 1 d . . . . .
C21B C 1.2214(3) 0.8983(3) 0.0792(2) 0.0396(8) Uani 1 1 d . . . . .
C9A C 0.2929(3) 0.6730(3) 0.8994(3) 0.0429(8) Uani 1 1 d . . . . .
C22A C 0.7973(3) 0.6056(3) 0.8370(2) 0.0414(8) Uani 1 1 d . . . . .
C22B C 1.2078(3) 0.8907(3) 0.1673(2) 0.0420(8) Uani 1 1 d . . . . .
C25B C 1.1511(4) 0.7577(3) 0.3554(2) 0.0467(9) Uani 1 1 d . . . . .
C2B C 0.6351(3) 0.7497(3) 0.3167(3) 0.0487(9) Uani 1 1 d . . . . .
C9B C 0.7377(3) 0.8287(3) 0.1025(3) 0.0444(9) Uani 1 1 d . . . . .
C10B C 0.8186(3) 0.8431(3) 0.0238(2) 0.0415(8) Uani 1 1 d . . . . .
C10A C 0.3302(3) 0.6568(3) 0.9784(2) 0.0420(8) Uani 1 1 d . . . . .
C13B C 0.9701(4) 0.8863(3) -0.1322(2) 0.0497(10) Uani 1 1 d . . . . .
H13B H 1.019649 0.901928 -0.183952 0.060 Uiso 1 1 calc R U . . .
C2A C 0.3010(4) 0.7533(4) 0.6850(3) 0.0552(11) Uani 1 1 d . . . . .
C20A C 0.8467(4) 0.5790(3) 0.9777(3) 0.0491(9) Uani 1 1 d . . . . .
H20A H 0.926339 0.571184 0.955354 0.059 Uiso 1 1 calc R U . . .
C11B C 0.7750(4) 0.8458(3) -0.0497(3) 0.0499(10) Uani 1 1 d . . . . .
H11B H 0.694032 0.833337 -0.046865 0.060 Uiso 1 1 calc R U . . .
C26A C 0.9136(4) 0.7978(3) 0.6674(3) 0.0550(10) Uani 1 1 d . . . . .
H26A H 0.951254 0.777189 0.712484 0.066 Uiso 1 1 calc R U . . .
C11A C 0.2478(4) 0.6553(3) 1.0518(3) 0.0493(9) Uani 1 1 d . . . . .
H11A H 0.168400 0.668629 1.048726 0.059 Uiso 1 1 calc R U . . .
C13A C 0.3976(4) 0.6142(3) 1.1350(3) 0.0522(10) Uani 1 1 d . . . . .
H13A H 0.419172 0.598722 1.186929 0.063 Uiso 1 1 calc R U . . .
C20B C 1.3328(3) 0.9185(3) 0.0260(3) 0.0500(10) Uani 1 1 d . . . . .
H20B H 1.400137 0.925573 0.048682 0.060 Uiso 1 1 calc R U . . .
C18B C 1.2463(4) 0.9197(3) -0.0951(3) 0.0501(10) Uani 1 1 d . . . . .
H18B H 1.254605 0.927812 -0.152429 0.060 Uiso 1 1 calc R U . . .
C19B C 1.3452(4) 0.9282(3) -0.0587(3) 0.0554(11) Uani 1 1 d . . . . .
H19B H 1.420514 0.940558 -0.091888 0.066 Uiso 1 1 calc R U . . .
C19A C 0.8126(4) 0.5702(3) 1.0623(3) 0.0566(11) Uani 1 1 d . . . . .
H19A H 0.870167 0.558467 1.095687 0.068 Uiso 1 1 calc R U . . .
C23B C 1.2620(4) 0.9209(3) 0.2828(3) 0.0550(10) Uani 1 1 d . . . . .
H23C H 1.248847 0.987108 0.291868 0.066 Uiso 1 1 calc R U . . .
H23D H 1.319839 0.890854 0.315363 0.066 Uiso 1 1 calc R U . . .
C23A C 0.9163(4) 0.5756(3) 0.7214(3) 0.0534(10) Uani 1 1 d . . . . .
H23A H 0.913400 0.509295 0.711792 0.064 Uiso 1 1 calc R U . . .
H23B H 0.989760 0.608169 0.689379 0.064 Uiso 1 1 calc R U . . .
C18A C 0.6950(4) 0.5786(3) 1.0984(3) 0.0526(10) Uani 1 1 d . . . . .
H18A H 0.672770 0.569971 1.155794 0.063 Uiso 1 1 calc R U . . .
C24B C 1.1438(3) 0.8600(3) 0.3056(2) 0.0465(9) Uani 1 1 d . . . . .
H24B H 1.082128 0.895473 0.336222 0.056 Uiso 1 1 calc R U . . .
C24A C 0.8076(3) 0.6319(3) 0.6983(2) 0.0437(8) Uani 1 1 d . . . . .
H24A H 0.764667 0.594097 0.668626 0.052 Uiso 1 1 calc R U . . .
C26B C 1.2466(4) 0.6984(3) 0.3363(3) 0.0543(10) Uani 1 1 d . . . . .
H26B H 1.305796 0.720989 0.290230 0.065 Uiso 1 1 calc R U . . .
C12B C 0.8490(4) 0.8663(3) -0.1258(3) 0.0535(10) Uani 1 1 d . . . . .
H12B H 0.817945 0.866944 -0.173640 0.064 Uiso 1 1 calc R U . . .
C12A C 0.2806(4) 0.6346(3) 1.1284(3) 0.0565(11) Uani 1 1 d . . . . .
H12A H 0.223619 0.634342 1.176010 0.068 Uiso 1 1 calc R U . . .
C8B C 0.5593(4) 0.8061(4) 0.1841(3) 0.0691(14) Uani 1 1 d . . . . .
H8BA H 0.529574 0.738692 0.198733 0.083 Uiso 1 1 calc R U . . .
H8BB H 0.492415 0.848882 0.192693 0.083 Uiso 1 1 calc R U . . .
C1B C 0.6521(4) 0.8224(4) 0.2367(3) 0.0547(10) Uani 1 1 d . . . . .
H1B H 0.644418 0.888613 0.248469 0.066 Uiso 1 1 calc R U . . .
C8A C 0.1561(4) 0.6960(4) 0.8189(3) 0.0695(14) Uani 1 1 d . . . . .
H8AA H 0.132612 0.763503 0.805073 0.083 Uiso 1 1 calc R U . . .
H8AB H 0.094669 0.653588 0.809906 0.083 Uiso 1 1 calc R U . . .
C30A C 0.7804(4) 0.7664(4) 0.5804(3) 0.0613(12) Uani 1 1 d . . . . .
H30A H 0.728162 0.724646 0.565885 0.074 Uiso 1 1 calc R U . . .
C1A C 0.2776(4) 0.6804(4) 0.7655(3) 0.0599(12) Uani 1 1 d . . . . .
H1A H 0.277630 0.614293 0.753564 0.072 Uiso 1 1 calc R U . . .
C30B C 1.0634(4) 0.7218(4) 0.4237(3) 0.0641(12) Uani 1 1 d . . . . .
H30B H 0.998000 0.759510 0.437992 0.077 Uiso 1 1 calc R U . . .
C27A C 0.9354(5) 0.8910(4) 0.6212(3) 0.0706(14) Uani 1 1 d . . . . .
H27A H 0.988804 0.932858 0.634438 0.085 Uiso 1 1 calc R U . . .
C7B C 0.5867(4) 0.7782(4) 0.3898(3) 0.0694(13) Uani 1 1 d . . . . .
H7B H 0.569503 0.843817 0.388867 0.083 Uiso 1 1 calc R U . . .
C5B C 0.5874(5) 0.6167(5) 0.4664(3) 0.0774(16) Uani 1 1 d . . . . .
H5B H 0.570804 0.571846 0.516518 0.093 Uiso 1 1 calc R U . . .
C3B C 0.6597(5) 0.6523(4) 0.3202(3) 0.0679(13) Uani 1 1 d . . . . .
H3B H 0.692496 0.630549 0.272012 0.081 Uiso 1 1 calc R U . . .
C7A C 0.2729(5) 0.7246(5) 0.6163(4) 0.0829(17) Uani 1 1 d . . . . .
H7A H 0.246850 0.660452 0.620132 0.099 Uiso 1 1 calc R U . . .
C6B C 0.5630(5) 0.7126(5) 0.4641(3) 0.0786(16) Uani 1 1 d . . . . .
H6B H 0.530453 0.733772 0.512611 0.094 Uiso 1 1 calc R U . . .
C27B C 1.2556(5) 0.6076(4) 0.3837(3) 0.0728(14) Uani 1 1 d . . . . .
H27B H 1.321076 0.569512 0.370311 0.087 Uiso 1 1 calc R U . . .
C3A C 0.3382(5) 0.8476(4) 0.6776(3) 0.0761(15) Uani 1 1 d . . . . .
H3A H 0.355561 0.868293 0.723837 0.091 Uiso 1 1 calc R U . . .
C29B C 1.0740(6) 0.6291(5) 0.4707(3) 0.0826(17) Uani 1 1 d . . . . .
H29B H 1.015291 0.605298 0.516778 0.099 Uiso 1 1 calc R U . . .
C29A C 0.8022(5) 0.8614(5) 0.5345(3) 0.0808(17) Uani 1 1 d . . . . .
H29A H 0.764660 0.883074 0.489542 0.097 Uiso 1 1 calc R U . . .
C6A C 0.2831(6) 0.7897(6) 0.5425(4) 0.0927(19) Uani 1 1 d . . . . .
H6A H 0.262484 0.769333 0.497067 0.111 Uiso 1 1 calc R U . . .
C28A C 0.8786(5) 0.9226(4) 0.5556(4) 0.0763(15) Uani 1 1 d . . . . .
H28A H 0.892457 0.986291 0.525293 0.092 Uiso 1 1 calc R U . . .
C5A C 0.3229(7) 0.8840(6) 0.5339(4) 0.101(2) Uani 1 1 d . . . . .
H5A H 0.331102 0.927292 0.483038 0.122 Uiso 1 1 calc R U . . .
C4B C 0.6358(6) 0.5861(4) 0.3958(4) 0.0825(16) Uani 1 1 d . . . . .
H4B H 0.653184 0.520414 0.397834 0.099 Uiso 1 1 calc R U . . .
C28B C 1.1683(6) 0.5729(4) 0.4506(4) 0.0838(17) Uani 1 1 d . . . . .
H28B H 1.173461 0.510674 0.482387 0.101 Uiso 1 1 calc R U . . .
C4A C 0.3506(6) 0.9134(5) 0.6028(4) 0.096(2) Uani 1 1 d . . . . .
H4A H 0.377585 0.977354 0.598807 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1A 2.2758(11) . ?
Fe1A Cl2A 2.2212(12) . ?
Fe1A N2A 1.979(3) . ?
Fe1A N2 2.144(3) . ?
Fe1A N1A 2.152(3) . ?
Fe1B Cl1B 2.2724(11) . ?
Fe1B Cl2B 2.2196(12) . ?
Fe1B N2B 1.975(3) . ?
Fe1B N1 2.142(3) . ?
Fe1B N1B 2.129(3) . ?
O3B C22B 1.354(4) . ?
O3B C23B 1.445(5) . ?
O3A C22A 1.358(4) . ?
O3A C23A 1.450(5) . ?
O1B C9B 1.343(4) . ?
O1B C8B 1.430(5) . ?
N2B C15B 1.387(4) . ?
N2B C16B 1.402(4) . ?
O1A C9A 1.358(4) . ?
O1A C8A 1.416(5) . ?
N2A C15A 1.399(4) . ?
N2A C16A 1.393(4) . ?
N2 C22A 1.287(4) . ?
N2 C24A 1.497(5) . ?
N1 C22B 1.292(5) . ?
N1 C24B 1.484(5) . ?
N1A C9A 1.287(5) . ?
N1A C1A 1.502(5) . ?
N1B C9B 1.296(5) . ?
N1B C1B 1.511(5) . ?
C15B C14B 1.408(5) . ?
C15B C10B 1.400(5) . ?
C15A C14A 1.406(5) . ?
C15A C10A 1.403(5) . ?
C16B C17B 1.404(5) . ?
C16B C21B 1.415(5) . ?
C17A C14A 1.436(6) . ?
C17A C16A 1.404(5) . ?
C17A C18A 1.402(5) . ?
C14B C17B 1.441(6) . ?
C14B C13B 1.389(5) . ?
C14A C13A 1.398(6) . ?
C16A C21A 1.408(5) . ?
C21A C22A 1.429(5) . ?
C21A C20A 1.409(5) . ?
C17B C18B 1.406(5) . ?
C25A C26A 1.391(6) . ?
C25A C24A 1.508(5) . ?
C25A C30A 1.381(6) . ?
C21B C22B 1.435(5) . ?
C21B C20B 1.406(5) . ?
C9A C10A 1.436(5) . ?
C25B C24B 1.512(6) . ?
C25B C26B 1.389(6) . ?
C25B C30B 1.385(6) . ?
C2B C1B 1.493(6) . ?
C2B C7B 1.378(6) . ?
C2B C3B 1.374(7) . ?
C9B C10B 1.442(5) . ?
C10B C11B 1.401(5) . ?
C10A C11A 1.399(5) . ?
C13B H13B 0.9300 . ?
C13B C12B 1.389(6) . ?
C2A C1A 1.500(6) . ?
C2A C7A 1.380(6) . ?
C2A C3A 1.358(7) . ?
C20A H20A 0.9300 . ?
C20A C19A 1.377(6) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.371(6) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.373(6) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.374(6) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.379(6) . ?
C20B H20B 0.9300 . ?
C20B C19B 1.376(6) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.391(6) . ?
C19B H19B 0.9300 . ?
C19A H19A 0.9300 . ?
C19A C18A 1.379(6) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C23B C24B 1.544(6) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A C24A 1.527(5) . ?
C18A H18A 0.9300 . ?
C24B H24B 0.9800 . ?
C24A H24A 0.9800 . ?
C26B H26B 0.9300 . ?
C26B C27B 1.368(6) . ?
C12B H12B 0.9300 . ?
C12A H12A 0.9300 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C1B 1.537(6) . ?
C1B H1B 0.9800 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C1A 1.542(6) . ?
C30A H30A 0.9300 . ?
C30A C29A 1.391(7) . ?
C1A H1A 0.9800 . ?
C30B H30B 0.9300 . ?
C30B C29B 1.389(7) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.370(8) . ?
C7B H7B 0.9300 . ?
C7B C6B 1.373(7) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.356(8) . ?
C5B C4B 1.354(8) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.393(7) . ?
C7A H7A 0.9300 . ?
C7A C6A 1.366(8) . ?
C6B H6B 0.9300 . ?
C27B H27B 0.9300 . ?
C27B C28B 1.366(8) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.382(7) . ?
C29B H29B 0.9300 . ?
C29B C28B 1.355(8) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.361(8) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.363(9) . ?
C28A H28A 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C4A 1.386(9) . ?
C4B H4B 0.9300 . ?
C28B H28B 0.9300 . ?
C4A H4A 0.9300 . ?

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
Cl2A Fe1A Cl1A 121.70(5) . . ?
N2A Fe1A Cl1A 130.27(9) . . ?
N2A Fe1A Cl2A 108.02(9) . . ?
N2A Fe1A N2 87.48(12) . . ?
N2A Fe1A N1A 88.67(12) . . ?
N2 Fe1A Cl1A 86.98(9) . . ?
N2 Fe1A Cl2A 95.57(9) . . ?
N2 Fe1A N1A 167.14(12) . . ?
N1A Fe1A Cl1A 86.17(9) . . ?
N1A Fe1A Cl2A 97.29(10) . . ?
Cl2B Fe1B Cl1B 121.70(5) . . ?
N2B Fe1B Cl1B 128.62(9) . . ?
N2B Fe1B Cl2B 109.68(9) . . ?
N2B Fe1B N1 88.13(12) . . ?
N2B Fe1B N1B 88.11(12) . . ?
N1 Fe1B Cl1B 87.15(9) . . ?
N1 Fe1B Cl2B 94.79(9) . . ?
N1B Fe1B Cl1B 87.02(10) . . ?
N1B Fe1B Cl2B 96.34(10) . . ?
N1B Fe1B N1 168.87(12) . . ?
C22B O3B C23B 106.8(3) . . ?
C22A O3A C23A 106.9(3) . . ?
C9B O1B C8B 106.2(3) . . ?
C15B N2B Fe1B 127.4(2) . . ?
C15B N2B C16B 104.8(3) . . ?
C16B N2B Fe1B 127.2(2) . . ?
C9A O1A C8A 106.3(3) . . ?
C15A N2A Fe1A 126.7(2) . . ?
C16A N2A Fe1A 127.7(2) . . ?
C16A N2A C15A 104.9(3) . . ?
C22A N2 Fe1A 127.6(3) . . ?
C22A N2 C24A 108.0(3) . . ?
C24A N2 Fe1A 124.4(2) . . ?
C22B N1 Fe1B 127.4(3) . . ?
C22B N1 C24B 108.1(3) . . ?
C24B N1 Fe1B 124.2(2) . . ?
C9A N1A Fe1A 125.7(3) . . ?
C9A N1A C1A 107.9(3) . . ?
C1A N1A Fe1A 125.3(3) . . ?
C9B N1B Fe1B 127.1(3) . . ?
C9B N1B C1B 107.1(3) . . ?
C1B N1B Fe1B 124.7(3) . . ?
N2B C15B C14B 112.2(3) . . ?
N2B C15B C10B 128.1(3) . . ?
C10B C15B C14B 119.7(3) . . ?
N2A C15A C14A 111.5(3) . . ?
N2A C15A C10A 128.0(3) . . ?
C10A C15A C14A 120.5(3) . . ?
N2B C16B C17B 111.3(3) . . ?
N2B C16B C21B 128.4(3) . . ?
C17B C16B C21B 120.3(3) . . ?
C16A C17A C14A 106.3(3) . . ?
C18A C17A C14A 133.5(4) . . ?
C18A C17A C16A 120.2(4) . . ?
C15B C14B C17B 105.3(3) . . ?
C13B C14B C15B 120.6(4) . . ?
C13B C14B C17B 134.0(4) . . ?
C15A C14A C17A 105.8(3) . . ?
C13A C14A C15A 119.8(4) . . ?
C13A C14A C17A 134.4(4) . . ?
N2A C16A C17A 111.5(3) . . ?
N2A C16A C21A 127.8(3) . . ?
C17A C16A C21A 120.7(3) . . ?
C16A C21A C22A 121.1(3) . . ?
C16A C21A C20A 117.5(4) . . ?
C20A C21A C22A 121.5(4) . . ?
C16B C17B C14B 106.4(3) . . ?
C16B C17B C18B 120.5(4) . . ?
C18B C17B C14B 133.1(4) . . ?
C26A C25A C24A 121.6(4) . . ?
C30A C25A C26A 118.6(4) . . ?
C30A C25A C24A 119.8(4) . . ?
C16B C21B C22B 120.4(3) . . ?
C20B C21B C16B 117.5(4) . . ?
C20B C21B C22B 122.1(3) . . ?
O1A C9A C10A 115.6(3) . . ?
N1A C9A O1A 116.0(4) . . ?
N1A C9A C10A 128.3(3) . . ?
O3A C22A C21A 117.0(3) . . ?
N2 C22A O3A 116.0(3) . . ?
N2 C22A C21A 127.0(3) . . ?
O3B C22B C21B 116.8(3) . . ?
N1 C22B O3B 116.1(3) . . ?
N1 C22B C21B 127.2(3) . . ?
C26B C25B C24B 121.6(4) . . ?
C30B C25B C24B 120.2(4) . . ?
C30B C25B C26B 118.1(4) . . ?
C7B C2B C1B 120.0(4) . . ?
C3B C2B C1B 122.3(4) . . ?
C3B C2B C7B 117.7(5) . . ?
O1B C9B C10B 116.3(3) . . ?
N1B C9B O1B 116.8(4) . . ?
N1B C9B C10B 126.8(3) . . ?
C15B C10B C9B 121.0(3) . . ?
C15B C10B C11B 118.5(4) . . ?
C11B C10B C9B 120.4(4) . . ?
C15A C10A C9A 121.1(3) . . ?
C11A C10A C15A 117.7(4) . . ?
C11A C10A C9A 121.1(4) . . ?
C14B C13B H13B 120.4 . . ?
C14B C13B C12B 119.2(4) . . ?
C12B C13B H13B 120.4 . . ?
C7A C2A C1A 117.3(5) . . ?
C3A C2A C1A 123.9(4) . . ?
C3A C2A C7A 118.5(5) . . ?
C21A C20A H20A 119.4 . . ?
C19A C20A C21A 121.2(4) . . ?
C19A C20A H20A 119.4 . . ?
C10B C11B H11B 119.3 . . ?
C12B C11B C10B 121.4(4) . . ?
C12B C11B H11B 119.3 . . ?
C25A C26A H26A 119.7 . . ?
C27A C26A C25A 120.5(4) . . ?
C27A C26A H26A 119.7 . . ?
C10A C11A H11A 119.0 . . ?
C12A C11A C10A 122.0(4) . . ?
C12A C11A H11A 119.0 . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A C14A 119.7(4) . . ?
C12A C13A H13A 120.1 . . ?
C21B C20B H20B 119.0 . . ?
C19B C20B C21B 122.0(4) . . ?
C19B C20B H20B 119.0 . . ?
C17B C18B H18B 120.6 . . ?
C19B C18B C17B 118.9(4) . . ?
C19B C18B H18B 120.6 . . ?
C20B C19B C18B 120.7(4) . . ?
C20B C19B H19B 119.6 . . ?
C18B C19B H19B 119.6 . . ?
C20A C19A H19A 119.3 . . ?
C20A C19A C18A 121.5(4) . . ?
C18A C19A H19A 119.3 . . ?
O3B C23B H23C 110.9 . . ?
O3B C23B H23D 110.9 . . ?
O3B C23B C24B 104.0(3) . . ?
H23C C23B H23D 109.0 . . ?
C24B C23B H23C 110.9 . . ?
C24B C23B H23D 110.9 . . ?
O3A C23A H23A 110.9 . . ?
O3A C23A H23B 110.9 . . ?
O3A C23A C24A 104.5(3) . . ?
H23A C23A H23B 108.9 . . ?
C24A C23A H23A 110.9 . . ?
C24A C23A H23B 110.9 . . ?
C17A C18A H18A 120.5 . . ?
C19A C18A C17A 118.9(4) . . ?
C19A C18A H18A 120.5 . . ?
N1 C24B C25B 111.7(3) . . ?
N1 C24B C23B 102.2(3) . . ?
N1 C24B H24B 109.2 . . ?
C25B C24B C23B 114.9(3) . . ?
C25B C24B H24B 109.2 . . ?
C23B C24B H24B 109.2 . . ?
N2 C24A C25A 111.1(3) . . ?
N2 C24A C23A 102.6(3) . . ?
N2 C24A H24A 109.4 . . ?
C25A C24A C23A 114.7(3) . . ?
C25A C24A H24A 109.4 . . ?
C23A C24A H24A 109.4 . . ?
C25B C26B H26B 119.3 . . ?
C27B C26B C25B 121.5(5) . . ?
C27B C26B H26B 119.3 . . ?
C13B C12B H12B 119.7 . . ?
C11B C12B C13B 120.6(4) . . ?
C11B C12B H12B 119.7 . . ?
C11A C12A C13A 120.3(4) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
O1B C8B H8BA 110.6 . . ?
O1B C8B H8BB 110.6 . . ?
O1B C8B C1B 105.7(3) . . ?
H8BA C8B H8BB 108.7 . . ?
C1B C8B H8BA 110.6 . . ?
C1B C8B H8BB 110.6 . . ?
N1B C1B C8B 100.3(3) . . ?
N1B C1B H1B 109.1 . . ?
C2B C1B N1B 117.3(3) . . ?
C2B C1B C8B 111.5(4) . . ?
C2B C1B H1B 109.1 . . ?
C8B C1B H1B 109.1 . . ?
O1A C8A H8AA 110.6 . . ?
O1A C8A H8AB 110.6 . . ?
O1A C8A C1A 105.7(3) . . ?
H8AA C8A H8AB 108.7 . . ?
C1A C8A H8AA 110.6 . . ?
C1A C8A H8AB 110.6 . . ?
C25A C30A H30A 119.8 . . ?
C25A C30A C29A 120.4(5) . . ?
C29A C30A H30A 119.8 . . ?
N1A C1A C8A 100.1(3) . . ?
N1A C1A H1A 108.8 . . ?
C2A C1A N1A 118.1(4) . . ?
C2A C1A C8A 111.8(4) . . ?
C2A C1A H1A 108.8 . . ?
C8A C1A H1A 108.8 . . ?
C25B C30B H30B 120.2 . . ?
C25B C30B C29B 119.5(5) . . ?
C29B C30B H30B 120.2 . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A C26A 120.1(5) . . ?
C28A C27A H27A 119.9 . . ?
C2B C7B H7B 119.1 . . ?
C6B C7B C2B 121.9(5) . . ?
C6B C7B H7B 119.1 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0(5) . . ?
C2B C3B H3B 119.9 . . ?
C2B C3B C4B 120.2(5) . . ?
C4B C3B H3B 119.9 . . ?
C2A C7A H7A 119.8 . . ?
C6A C7A C2A 120.4(6) . . ?
C6A C7A H7A 119.8 . . ?
C7B C6B H6B 120.2 . . ?
C5B C6B C7B 119.7(5) . . ?
C5B C6B H6B 120.2 . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B C26B 119.8(5) . . ?
C28B C27B H27B 120.1 . . ?
C2A C3A H3A 119.3 . . ?
C2A C3A C4A 121.4(5) . . ?
C4A C3A H3A 119.3 . . ?
C30B C29B H29B 119.4 . . ?
C28B C29B C30B 121.1(5) . . ?
C28B C29B H29B 119.4 . . ?
C30A C29A H29A 120.1 . . ?
C28A C29A C30A 119.9(5) . . ?
C28A C29A H29A 120.1 . . ?
C7A C6A H6A 119.2 . . ?
C5A C6A C7A 121.6(6) . . ?
C5A C6A H6A 119.2 . . ?
C27A C28A H28A 119.7 . . ?
C29A C28A C27A 120.5(5) . . ?
C29A C28A H28A 119.7 . . ?
C6A C5A H5A 120.9 . . ?
C6A C5A C4A 118.2(6) . . ?
C4A C5A H5A 120.9 . . ?
C5B C4B C3B 120.6(6) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B C27B 119.9(5) . . ?
C29B C28B H28B 120.0 . . ?
C3A C4A C5A 119.8(6) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?

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 C15A C14A -171.1(2) . . . . ?
Fe1A N2A C15A C10A 10.6(5) . . . . ?
Fe1A N2A C16A C17A 170.7(2) . . . . ?
Fe1A N2A C16A C21A -9.4(5) . . . . ?
Fe1A N2 C22A O3A 174.4(2) . . . . ?
Fe1A N2 C22A C21A -3.8(6) . . . . ?
Fe1A N2 C24A C25A 69.9(4) . . . . ?
Fe1A N2 C24A C23A -167.1(3) . . . . ?
Fe1A N1A C9A O1A -174.9(2) . . . . ?
Fe1A N1A C9A C10A 1.7(6) . . . . ?
Fe1A N1A C1A C2A -54.5(5) . . . . ?
Fe1A N1A C1A C8A -176.0(3) . . . . ?
Fe1B N2B C15B C14B -172.2(2) . . . . ?
Fe1B N2B C15B C10B 9.3(5) . . . . ?
Fe1B N2B C16B C17B 172.0(2) . . . . ?
Fe1B N2B C16B C21B -8.7(5) . . . . ?
Fe1B N1 C22B O3B 170.9(2) . . . . ?
Fe1B N1 C22B C21B -8.8(6) . . . . ?
Fe1B N1 C24B C25B 74.6(4) . . . . ?
Fe1B N1 C24B C23B -162.0(3) . . . . ?
Fe1B N1B C9B O1B -176.1(2) . . . . ?
Fe1B N1B C9B C10B 2.0(6) . . . . ?
Fe1B N1B C1B C2B -53.9(5) . . . . ?
Fe1B N1B C1B C8B -174.9(3) . . . . ?
O3B C23B C24B N1 -16.3(4) . . . . ?
O3B C23B C24B C25B 105.0(4) . . . . ?
O3A C23A C24A N2 -14.1(4) . . . . ?
O3A C23A C24A C25A 106.6(4) . . . . ?
O1B C9B C10B C15B 168.9(3) . . . . ?
O1B C9B C10B C11B -6.7(5) . . . . ?
O1B C8B C1B N1B -19.2(5) . . . . ?
O1B C8B C1B C2B -144.2(4) . . . . ?
N2B C15B C14B C17B 0.5(4) . . . . ?
N2B C15B C14B C13B -178.5(3) . . . . ?
N2B C15B C10B C9B 3.5(6) . . . . ?
N2B C15B C10B C11B 179.2(3) . . . . ?
N2B C16B C17B C14B 0.2(4) . . . . ?
N2B C16B C17B C18B -178.5(3) . . . . ?
N2B C16B C21B C22B -2.4(6) . . . . ?
N2B C16B C21B C20B 178.1(3) . . . . ?
O1A C9A C10A C15A 168.4(3) . . . . ?
O1A C9A C10A C11A -9.1(5) . . . . ?
O1A C8A C1A N1A -19.3(5) . . . . ?
O1A C8A C1A C2A -145.2(4) . . . . ?
N2A C15A C14A C17A 0.5(4) . . . . ?
N2A C15A C14A C13A -178.4(3) . . . . ?
N2A C15A C10A C9A 1.8(6) . . . . ?
N2A C15A C10A C11A 179.4(3) . . . . ?
N2A C16A C21A C22A -3.4(6) . . . . ?
N2A C16A C21A C20A 177.9(3) . . . . ?
N1A C9A C10A C15A -8.2(6) . . . . ?
N1A C9A C10A C11A 174.3(4) . . . . ?
N1B C9B C10B C15B -9.2(6) . . . . ?
N1B C9B C10B C11B 175.1(4) . . . . ?
C15B N2B C16B C17B 0.1(4) . . . . ?
C15B N2B C16B C21B 179.5(4) . . . . ?
C15B C14B C17B C16B -0.4(4) . . . . ?
C15B C14B C17B C18B 178.0(4) . . . . ?
C15B C14B C13B C12B -1.4(6) . . . . ?
C15B C10B C11B C12B -0.5(6) . . . . ?
C15A N2A C16A C17A 0.0(4) . . . . ?
C15A N2A C16A C21A 179.9(4) . . . . ?
C15A C14A C13A C12A -1.5(6) . . . . ?
C15A C10A C11A C12A -1.2(6) . . . . ?
C16B N2B C15B C14B -0.4(4) . . . . ?
C16B N2B C15B C10B -178.9(3) . . . . ?
C16B C17B C18B C19B 0.0(6) . . . . ?
C16B C21B C22B O3B -168.2(3) . . . . ?
C16B C21B C22B N1 11.6(6) . . . . ?
C16B C21B C20B C19B 1.1(6) . . . . ?
C17A C14A C13A C12A -179.9(4) . . . . ?
C17A C16A C21A C22A 176.5(3) . . . . ?
C17A C16A C21A C20A -2.2(5) . . . . ?
C14B C15B C10B C9B -175.0(3) . . . . ?
C14B C15B C10B C11B 0.8(5) . . . . ?
C14B C17B C18B C19B -178.2(4) . . . . ?
C14B C13B C12B C11B 1.7(6) . . . . ?
C14A C15A C10A C9A -176.3(3) . . . . ?
C14A C15A C10A C11A 1.2(5) . . . . ?
C14A C17A C16A N2A 0.3(4) . . . . ?
C14A C17A C16A C21A -179.7(3) . . . . ?
C14A C17A C18A C19A -177.6(4) . . . . ?
C14A C13A C12A C11A 1.5(6) . . . . ?
C16A N2A C15A C14A -0.3(4) . . . . ?
C16A N2A C15A C10A -178.6(4) . . . . ?
C16A C17A C14A C15A -0.4(4) . . . . ?
C16A C17A C14A C13A 178.2(4) . . . . ?
C16A C17A C18A C19A 1.0(6) . . . . ?
C16A C21A C22A O3A -168.1(3) . . . . ?
C16A C21A C22A N2 10.1(6) . . . . ?
C16A C21A C20A C19A 0.6(6) . . . . ?
C21A C20A C19A C18A 1.8(7) . . . . ?
C17B C16B C21B C22B 176.9(3) . . . . ?
C17B C16B C21B C20B -2.7(5) . . . . ?
C17B C14B C13B C12B 179.9(4) . . . . ?
C17B C18B C19B C20B -1.6(6) . . . . ?
C25A C26A C27A C28A 1.2(7) . . . . ?
C25A C30A C29A C28A 0.1(8) . . . . ?
C21B C16B C17B C14B -179.2(3) . . . . ?
C21B C16B C17B C18B 2.1(5) . . . . ?
C21B C20B C19B C18B 1.0(6) . . . . ?
C9A O1A C8A C1A 16.7(5) . . . . ?
C9A N1A C1A C2A 137.2(4) . . . . ?
C9A N1A C1A C8A 15.7(5) . . . . ?
C9A C10A C11A C12A 176.4(4) . . . . ?
C22A O3A C23A C24A 12.6(4) . . . . ?
C22A N2 C24A C25A -111.9(4) . . . . ?
C22A N2 C24A C23A 11.1(4) . . . . ?
C22A C21A C20A C19A -178.1(4) . . . . ?
C22B O3B C23B C24B 15.4(4) . . . . ?
C22B N1 C24B C25B -111.4(4) . . . . ?
C22B N1 C24B C23B 12.0(4) . . . . ?
C22B C21B C20B C19B -178.4(4) . . . . ?
C25B C26B C27B C28B 1.1(8) . . . . ?
C25B C30B C29B C28B -0.4(8) . . . . ?
C2B C7B C6B C5B -0.1(8) . . . . ?
C2B C3B C4B C5B 0.4(8) . . . . ?
C9B O1B C8B C1B 16.1(5) . . . . ?
C9B N1B C1B C2B 137.1(4) . . . . ?
C9B N1B C1B C8B 16.1(4) . . . . ?
C9B C10B C11B C12B 175.3(4) . . . . ?
C10B C15B C14B C17B 179.1(3) . . . . ?
C10B C15B C14B C13B 0.2(5) . . . . ?
C10B C11B C12B C13B -0.7(6) . . . . ?
C10A C15A C14A C17A 178.9(3) . . . . ?
C10A C15A C14A C13A 0.1(5) . . . . ?
C10A C11A C12A C13A -0.2(6) . . . . ?
C13B C14B C17B C16B 178.4(4) . . . . ?
C13B C14B C17B C18B -3.2(8) . . . . ?
C2A C7A C6A C5A 1.1(10) . . . . ?
C2A C3A C4A C5A 1.2(10) . . . . ?
C20A C21A C22A O3A 10.5(5) . . . . ?
C20A C21A C22A N2 -171.2(4) . . . . ?
C20A C19A C18A C17A -2.6(6) . . . . ?
C26A C25A C24A N2 70.3(5) . . . . ?
C26A C25A C24A C23A -45.4(5) . . . . ?
C26A C25A C30A C29A -0.2(7) . . . . ?
C26A C27A C28A C29A -1.4(8) . . . . ?
C20B C21B C22B O3B 11.4(5) . . . . ?
C20B C21B C22B N1 -168.9(4) . . . . ?
C23B O3B C22B N1 -8.6(4) . . . . ?
C23B O3B C22B C21B 171.1(3) . . . . ?
C23A O3A C22A N2 -6.1(4) . . . . ?
C23A O3A C22A C21A 172.3(3) . . . . ?
C18A C17A C14A C15A 178.3(4) . . . . ?
C18A C17A C14A C13A -3.1(8) . . . . ?
C18A C17A C16A N2A -178.7(3) . . . . ?
C18A C17A C16A C21A 1.4(5) . . . . ?
C24B N1 C22B O3B -2.7(4) . . . . ?
C24B N1 C22B C21B 177.5(3) . . . . ?
C24B C25B C26B C27B 177.1(4) . . . . ?
C24B C25B C30B C29B -177.5(4) . . . . ?
C24A N2 C22A O3A -3.7(4) . . . . ?
C24A N2 C22A C21A 178.1(4) . . . . ?
C24A C25A C26A C27A -178.3(4) . . . . ?
C24A C25A C30A C29A 177.7(4) . . . . ?
C26B C25B C24B N1 73.0(5) . . . . ?
C26B C25B C24B C23B -42.8(5) . . . . ?
C26B C25B C30B C29B 0.4(7) . . . . ?
C26B C27B C28B C29B -1.1(9) . . . . ?
C8B O1B C9B N1B -5.9(5) . . . . ?
C8B O1B C9B C10B 175.8(4) . . . . ?
C1B N1B C9B O1B -7.4(5) . . . . ?
C1B N1B C9B C10B 170.7(4) . . . . ?
C1B C2B C7B C6B 176.1(4) . . . . ?
C1B C2B C3B C4B -176.2(4) . . . . ?
C8A O1A C9A N1A -6.9(5) . . . . ?
C8A O1A C9A C10A 176.1(4) . . . . ?
C30A C25A C26A C27A -0.4(6) . . . . ?
C30A C25A C24A N2 -107.5(4) . . . . ?
C30A C25A C24A C23A 136.7(4) . . . . ?
C30A C29A C28A C27A 0.7(9) . . . . ?
C1A N1A C9A O1A -6.6(5) . . . . ?
C1A N1A C9A C10A 169.9(4) . . . . ?
C1A C2A C7A C6A 174.8(5) . . . . ?
C1A C2A C3A C4A -175.6(5) . . . . ?
C30B C25B C24B N1 -109.1(4) . . . . ?
C30B C25B C24B C23B 135.0(4) . . . . ?
C30B C25B C26B C27B -0.8(7) . . . . ?
C30B C29B C28B C27B 0.7(9) . . . . ?
C7B C2B C1B N1B 139.2(4) . . . . ?
C7B C2B C1B C8B -105.9(5) . . . . ?
C7B C2B C3B C4B 0.0(7) . . . . ?
C3B C2B C1B N1B -44.6(6) . . . . ?
C3B C2B C1B C8B 70.3(5) . . . . ?
C3B C2B C7B C6B -0.2(7) . . . . ?
C7A C2A C1A N1A 148.7(4) . . . . ?
C7A C2A C1A C8A -96.0(5) . . . . ?
C7A C2A C3A C4A -1.5(8) . . . . ?
C7A C6A C5A C4A -1.4(11) . . . . ?
C6B C5B C4B C3B -0.8(9) . . . . ?
C3A C2A C1A N1A -37.2(6) . . . . ?
C3A C2A C1A C8A 78.1(6) . . . . ?
C3A C2A C7A C6A 0.4(8) . . . . ?
C6A C5A C4A C3A 0.3(10) . . . . ?
C4B C5B C6B C7B 0.6(9) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Paratin oil on a silcon loop.'
_olex2_submission_original_sample_id Need
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.819
