# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sj114
_database_code_depnum_ccdc_archive 'CCDC 1849685'

_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C93 H99 B6 Fe3 N21 O18'
_chemical_formula_sum            'C93 H99 B6 Fe3 N21 O18'
_chemical_formula_weight         2031.34

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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0770(18)
_cell_length_b                   49.704(2)
_cell_length_c                   12.9398(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.811(8)
_cell_angle_gamma                90
_cell_volume                     11290.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    4245
_cell_measurement_theta_min      2.6640
_cell_measurement_theta_max      65.2940

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             4224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.014
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 0 1 0.0069
-11 0 -1 0.0069
5 -1 -8 0.1352
-5 1 8 0.1352
-10 13 -1 0.0171
-8 -24 1 0.0308
-5 29 0 0.0280
3 -22 -6 0.1025
5 -29 0 0.0334
-4 -30 0 0.0208
_exptl_absorpt_coefficient_mu    3.606
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.5633
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  -3.00   1.00   20.00    --  -40.91 -19.00-150.00  115
  2  ω    -95.00  -9.00   1.00   20.00    --  -40.91 125.00 -60.00   86
  3  ω   -115.00 -36.00   1.00   20.00    --  -40.91 -38.00 150.00   79
  4  ω     25.00  52.00   1.00   20.00    --   40.91-125.00 120.00   27
  5  ω     32.00  91.00   1.00   20.00    --   40.91-125.00-150.00   59
  6  ω     35.00 129.00   1.00   80.00    --  107.03 -30.00 120.00   94
  7  ω     40.00 129.00   1.00   80.00    --  107.03 -45.00-150.00   89
  8  ω     48.00 109.00   1.00   80.00    --  107.03 -94.00-150.00   61
  9  ω     64.00 109.00   1.00   80.00    --  107.03 -94.00 -60.00   45
 10  ω     61.00 117.00   1.00   80.00    --  107.03 -61.00  60.00   56
 11  ω     80.00 151.00   1.00   80.00    --  107.03  30.00  30.00   71
 12  ω     43.00 108.00   1.00   80.00    --  107.03 -94.00  90.00   65
 13  ω     39.00 108.00   1.00   80.00    --  107.03 -94.00  30.00   69
 14  ω    115.00 150.00   1.00   80.00    --  107.03 -15.00   0.00   35
 15  ω    104.00 176.00   1.00   80.00    --  107.03  61.00 -90.00   72
 16  ω    136.00 161.00   1.00   80.00    --  107.03 125.00  90.00   25
 17  ω     83.00 108.00   1.00   80.00    --  107.03 -94.00 120.00   25
 18  ω     99.00 148.00   1.00   80.00    --  107.03 125.00-180.00   49
 19  ω     45.00  92.00   1.00   80.00    --  107.03 -15.00   0.00   47
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            77535
_diffrn_reflns_av_unetI/netI     0.2123
_diffrn_reflns_av_R_equivalents  0.1655
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         74.702
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22430
_reflns_number_gt                7763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10.1 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22430
_refine_ls_number_parameters     1339
_refine_ls_number_restraints     1830
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.1704
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.860
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.69854(8) 0.47440(2) -0.07471(9) 0.0538(3) Uani 1 1 d . . . . .
Fe2 Fe 0.13503(9) 0.33152(3) 0.68822(10) 0.0653(4) Uani 1 1 d . . . . .
Fe3 Fe 0.65881(8) 0.11766(2) -0.04365(9) 0.0567(3) Uani 1 1 d . . . . .
O1 O 0.6233(3) 0.42305(10) -0.1365(4) 0.0571(13) Uani 1 1 d . . . . .
O2 O 0.7130(3) 0.42351(10) 0.0383(4) 0.0580(13) Uani 1 1 d . . . . .
O3 O 0.5898(3) 0.44507(9) 0.0152(4) 0.0545(13) Uani 1 1 d . . . . .
O4 O 0.8259(3) 0.50586(11) -0.1090(4) 0.0676(15) Uani 1 1 d . . . . .
O5 O 0.7019(3) 0.51858(9) -0.2191(4) 0.0582(13) Uani 1 1 d . . . . .
O6 O 0.7365(3) 0.53108(9) -0.0308(4) 0.0598(14) Uani 1 1 d . . . . .
O7 O 0.1804(5) 0.29877(12) 0.5318(5) 0.101(3) Uani 1 1 d . . . . .
O8 O 0.1562(5) 0.34463(15) 0.4783(5) 0.103(3) Uani 1 1 d . . . . .
O9 O 0.2702(4) 0.33298(16) 0.6062(5) 0.102(3) Uani 1 1 d . . . . .
O10 O 0.1260(5) 0.35518(17) 0.8902(5) 0.110(3) Uani 1 1 d . . . . .
O11 O 0.0051(5) 0.3481(2) 0.7702(5) 0.129(3) Uani 1 1 d . . . . .
O12 O 0.0755(6) 0.31040(13) 0.8605(5) 0.118(3) Uani 1 1 d . . . . .
O13 O 0.6197(4) 0.17363(10) -0.0845(4) 0.0669(16) Uani 1 1 d . . . . .
O14 O 0.6658(4) 0.16243(11) 0.1033(4) 0.0651(14) Uani 1 1 d . . . . .
O15 O 0.5375(3) 0.14904(10) 0.0101(4) 0.0609(14) Uani 1 1 d . . . . .
O16 O 0.7598(4) 0.08791(10) -0.1479(4) 0.0671(16) Uani 1 1 d . . . . .
O17 O 0.6363(3) 0.06712(10) -0.1601(4) 0.0588(13) Uani 1 1 d . . . . .
O18 O 0.7334(3) 0.06640(10) 0.0100(4) 0.0625(14) Uani 1 1 d . . . . .
N1 N 0.6458(4) 0.44785(11) -0.1682(5) 0.0536(14) Uani 1 1 d . . . . .
N2 N 0.7500(4) 0.44596(12) 0.0099(4) 0.0516(13) Uani 1 1 d . . . . .
N3 N 0.6226(4) 0.46952(12) 0.0032(4) 0.0523(15) Uani 1 1 d . . . . .
N4 N 0.6990(4) 0.50863(12) -0.0077(4) 0.0554(15) Uani 1 1 d . . . . .
N5 N 0.6731(4) 0.49343(12) -0.2046(4) 0.0499(13) Uani 1 1 d . . . . .
N6 N 0.8020(4) 0.48216(12) -0.0708(5) 0.0514(13) Uani 1 1 d . . . . .
N7 N 0.8414(6) 0.58103(17) -0.2934(6) 0.094(3) Uani 1 1 d . . . . .
N8 N 0.1120(5) 0.34768(17) 0.5531(5) 0.081(2) Uani 1 1 d . . . . .
N9 N 0.2386(5) 0.33970(18) 0.6892(5) 0.085(2) Uani 1 1 d . . . . .
N10 N 0.1507(6) 0.29939(14) 0.6187(6) 0.090(3) Uani 1 1 d . . . . .
N11 N 0.1061(6) 0.30521(15) 0.7732(6) 0.092(3) Uani 1 1 d . . . . .
N12 N 0.0416(6) 0.3487(2) 0.6855(6) 0.105(3) Uani 1 1 d . . . . .
N13 N 0.1674(5) 0.35093(17) 0.8155(6) 0.088(2) Uani 1 1 d . . . . .
N16 N 0.6558(4) 0.15169(12) -0.1125(5) 0.0581(16) Uani 1 1 d . . . . .
N17 N 0.6904(4) 0.13685(12) 0.0851(5) 0.0568(15) Uani 1 1 d . . . . .
N18 N 0.5576(4) 0.12593(12) -0.0350(5) 0.0560(15) Uani 1 1 d . . . . .
N19 N 0.7298(4) 0.11268(12) -0.1318(5) 0.0567(15) Uani 1 1 d . . . . .
N20 N 0.7140(4) 0.09109(12) 0.0444(5) 0.0561(15) Uani 1 1 d . . . . .
N21 N 0.6033(4) 0.08931(12) -0.1245(4) 0.0536(14) Uani 1 1 d . . . . .
N22 N 0.7973(6) 0.01019(17) -0.2651(6) 0.094(3) Uani 1 1 d . . . . .
C1 C 0.4963(5) 0.32425(14) 0.1119(5) 0.0556(19) Uani 1 1 d . . . . .
C2 C 0.4409(5) 0.32688(14) 0.1735(5) 0.0564(19) Uani 1 1 d . . . . .
H2 H 0.423411 0.344277 0.186782 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4123(5) 0.30457(14) 0.2142(6) 0.0544(18) Uani 1 1 d . . . . .
C4 C 0.4369(5) 0.27932(14) 0.1928(6) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.416315 0.263895 0.219117 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4921(5) 0.27590(15) 0.1323(6) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.5178(5) 0.29872(14) 0.0927(6) 0.0557(19) Uani 1 1 d . . . . .
H6 H 0.552824 0.296670 0.049033 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5318(5) 0.34822(14) 0.0781(6) 0.0547(18) Uani 1 1 d . . . . .
C8 C 0.5451(5) 0.35004(15) -0.0258(6) 0.061(2) Uani 1 1 d . . . . .
H8 H 0.531854 0.335476 -0.074245 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5772(5) 0.37303(15) -0.0559(6) 0.059(2) Uani 1 1 d . . . . .
H9 H 0.586629 0.373932 -0.125009 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5962(4) 0.39500(14) 0.0125(5) 0.0486(16) Uani 1 1 d . . . . .
C11 C 0.5816(4) 0.39323(14) 0.1133(5) 0.0509(17) Uani 1 1 d . . . . .
H11 H 0.594591 0.407815 0.161720 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5488(5) 0.37057(14) 0.1431(6) 0.059(2) Uani 1 1 d . . . . .
H12 H 0.537219 0.370206 0.210991 0.071 Uiso 1 1 calc R U . . .
C13 C 0.3555(5) 0.30875(14) 0.2811(5) 0.0579(19) Uani 1 1 d . . . . .
C14 C 0.2982(5) 0.32742(15) 0.2564(5) 0.0583(19) Uani 1 1 d . . . . .
H14 H 0.290423 0.336972 0.191131 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2511(5) 0.33270(16) 0.3253(6) 0.060(2) Uani 1 1 d . . . . .
H15 H 0.211612 0.345693 0.306545 0.072 Uiso 1 1 calc R U . . .
C16 C 0.2620(5) 0.31884(15) 0.4218(5) 0.0536(17) Uani 1 1 d . . . . .
C17 C 0.3183(5) 0.29955(16) 0.4436(6) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.324737 0.289413 0.507397 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3665(5) 0.29426(16) 0.3758(6) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.405657 0.281128 0.393851 0.081 Uiso 1 1 calc R U . . .
C19 C 0.5152(6) 0.24896(15) 0.1055(6) 0.066(2) Uani 1 1 d . . . . .
C20 C 0.5088(7) 0.22635(17) 0.1609(7) 0.092(4) Uani 1 1 d . . . . .
H20 H 0.486783 0.227450 0.220483 0.111 Uiso 1 1 calc R U . . .
C21 C 0.5336(7) 0.20149(17) 0.1326(7) 0.093(4) Uani 1 1 d . . . . .
H21 H 0.527004 0.186217 0.173616 0.112 Uiso 1 1 calc R U . . .
C22 C 0.5667(5) 0.19785(16) 0.0504(6) 0.063(2) Uani 1 1 d . . . . .
C23 C 0.5736(8) 0.22016(19) -0.0067(9) 0.124(5) Uani 1 1 d . . . . .
H23 H 0.597257 0.218813 -0.064658 0.148 Uiso 1 1 calc R U . . .
C24 C 0.5464(7) 0.24526(17) 0.0180(8) 0.094(4) Uani 1 1 d . . . . .
H24 H 0.549467 0.260218 -0.026515 0.113 Uiso 1 1 calc R U . . .
C25 C 0.6111(5) 0.48902(15) 0.0676(6) 0.0565(19) Uani 1 1 d . . . . .
C26 C 0.6502(5) 0.51261(15) 0.0531(6) 0.060(2) Uani 1 1 d . . . . .
C27 C 0.6423(5) 0.53853(15) 0.1070(6) 0.063(2) Uani 1 1 d . . . . .
H27A H 0.632395 0.553249 0.053903 0.076 Uiso 1 1 calc R U . . .
H27B H 0.690208 0.542636 0.160032 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5753(6) 0.53673(17) 0.1634(7) 0.081(3) Uani 1 1 d . . . . .
H28A H 0.580620 0.551338 0.216722 0.097 Uiso 1 1 calc R U . . .
H28B H 0.526569 0.539467 0.110153 0.097 Uiso 1 1 calc R U . . .
C29 C 0.5731(6) 0.51080(16) 0.2165(6) 0.075(3) Uani 1 1 d . . . . .
H29A H 0.530906 0.511318 0.253120 0.090 Uiso 1 1 calc R U . . .
H29B H 0.621100 0.508767 0.271881 0.090 Uiso 1 1 calc R U . . .
C30 C 0.5631(5) 0.48658(16) 0.1476(6) 0.064(2) Uani 1 1 d . . . . .
H30A H 0.508862 0.484659 0.110059 0.077 Uiso 1 1 calc R U . . .
H30B H 0.578403 0.470341 0.191858 0.077 Uiso 1 1 calc R U . . .
C31 C 0.6349(5) 0.48166(15) -0.2889(5) 0.0544(17) Uani 1 1 d . . . . .
C32 C 0.6133(6) 0.49373(15) -0.3989(5) 0.067(2) Uani 1 1 d . . . . .
H32A H 0.659512 0.500801 -0.418042 0.081 Uiso 1 1 calc R U . . .
H32B H 0.577812 0.508926 -0.399658 0.081 Uiso 1 1 calc R U . . .
C33 C 0.5753(6) 0.47250(18) -0.4812(6) 0.073(2) Uani 1 1 d . . . . .
H33A H 0.614751 0.460594 -0.497985 0.088 Uiso 1 1 calc R U . . .
H33B H 0.548443 0.481567 -0.547741 0.088 Uiso 1 1 calc R U . . .
C34 C 0.5177(5) 0.45544(15) -0.4373(5) 0.0603(19) Uani 1 1 d . . . . .
H34A H 0.482132 0.467538 -0.412242 0.072 Uiso 1 1 calc R U . . .
H34B H 0.487537 0.444064 -0.494983 0.072 Uiso 1 1 calc R U . . .
C35 C 0.5583(5) 0.43780(14) -0.3467(5) 0.0535(17) Uani 1 1 d . . . . .
H35A H 0.520867 0.429273 -0.312286 0.064 Uiso 1 1 calc R U . . .
H35B H 0.586479 0.423406 -0.373840 0.064 Uiso 1 1 calc R U . . .
C36 C 0.6116(5) 0.45454(15) -0.2692(5) 0.0535(16) Uani 1 1 d . . . . .
C37 C 0.8558(5) 0.46847(16) -0.0077(6) 0.0573(17) Uani 1 1 d . . . . .
C38 C 0.9370(5) 0.47444(18) 0.0207(6) 0.068(2) Uani 1 1 d D U . . .
H38A H 0.947013 0.489285 0.073245 0.081 Uiso 0.482(17) 1 calc R U P A 1
H38B H 0.953323 0.480412 -0.043381 0.081 Uiso 0.482(17) 1 calc R U P A 1
H38C H 0.944422 0.493766 0.038739 0.081 Uiso 0.518(17) 1 calc R U P A 2
H38D H 0.958683 0.470877 -0.041344 0.081 Uiso 0.518(17) 1 calc R U P A 2
C39 C 0.9827(11) 0.4499(4) 0.0675(15) 0.069(4) Uani 0.482(17) 1 d D U P A 1
H39A H 0.981806 0.436460 0.010856 0.083 Uiso 0.482(17) 1 calc R U P A 1
H39B H 1.036381 0.455149 0.097836 0.083 Uiso 0.482(17) 1 calc R U P A 1
C40 C 0.9493(8) 0.4379(4) 0.1532(12) 0.064(4) Uani 0.482(17) 1 d D U P A 1
H40A H 0.941486 0.452196 0.202939 0.077 Uiso 0.482(17) 1 calc R U P A 1
H40B H 0.984816 0.424422 0.194083 0.077 Uiso 0.482(17) 1 calc R U P A 1
C41 C 0.9798(11) 0.4576(3) 0.1152(13) 0.072(4) Uani 0.518(17) 1 d D U P A 2
H41A H 1.035165 0.459118 0.120100 0.086 Uiso 0.518(17) 1 calc R U P A 2
H41B H 0.970031 0.465260 0.181343 0.086 Uiso 0.518(17) 1 calc R U P A 2
C42 C 0.9582(7) 0.4281(3) 0.1091(15) 0.069(4) Uani 0.518(17) 1 d D U P A 2
H42A H 0.987829 0.418642 0.173026 0.083 Uiso 0.518(17) 1 calc R U P A 2
H42B H 0.971010 0.419886 0.045785 0.083 Uiso 0.518(17) 1 calc R U P A 2
C43 C 0.8735(5) 0.42466(17) 0.1019(6) 0.0640(19) Uani 1 1 d D U . . .
H43A H 0.881759 0.409361 0.056922 0.077 Uiso 0.482(17) 1 calc R U P A 1
H43B H 0.849158 0.417760 0.157435 0.077 Uiso 0.482(17) 1 calc R U P A 1
H43C H 0.857705 0.406626 0.072225 0.077 Uiso 0.518(17) 1 calc R U P A 2
H43D H 0.865165 0.425285 0.174695 0.077 Uiso 0.518(17) 1 calc R U P A 2
C44 C 0.8232(5) 0.44537(15) 0.0350(5) 0.0539(16) Uani 1 1 d . . . . .
C45 C 0.7994(5) 0.55365(16) -0.1608(6) 0.0591(18) Uani 1 1 d . . . . .
C46 C 0.8109(6) 0.55864(19) -0.2607(7) 0.078(3) Uani 1 1 d . . . . .
H46 H 0.795652 0.544844 -0.312176 0.094 Uiso 1 1 calc R U . . .
C47 C 0.8566(6) 0.60057(18) -0.2237(7) 0.075(2) Uani 1 1 d . . . . .
H47 H 0.874075 0.617172 -0.245520 0.090 Uiso 1 1 calc R U . . .
C48 C 0.8489(7) 0.59851(18) -0.1201(8) 0.098(4) Uani 1 1 d . . . . .
H48 H 0.862981 0.612954 -0.071324 0.117 Uiso 1 1 calc R U . . .
C49 C 0.8203(6) 0.57499(17) -0.0900(7) 0.088(3) Uani 1 1 d . . . . .
H49 H 0.814623 0.573204 -0.019196 0.105 Uiso 1 1 calc R U . . .
C50 C 0.2781(6) 0.3549(2) 0.7628(6) 0.074(2) Uani 1 1 d . . . . .
C51 C 0.3572(6) 0.3643(2) 0.7699(7) 0.078(2) Uani 1 1 d . . . . .
H51A H 0.362349 0.370334 0.699031 0.094 Uiso 1 1 calc R U . . .
H51B H 0.393513 0.349407 0.793865 0.094 Uiso 1 1 calc R U . . .
C52 C 0.3753(6) 0.38779(19) 0.8494(6) 0.081(3) Uani 1 1 d . . . . .
H52A H 0.345146 0.403796 0.819347 0.097 Uiso 1 1 calc R U . . .
H52B H 0.429969 0.392462 0.862603 0.097 Uiso 1 1 calc R U . . .
C53 C 0.3559(6) 0.3797(2) 0.9554(7) 0.087(3) Uani 1 1 d . . . . .
H53A H 0.383479 0.362975 0.982214 0.104 Uiso 1 1 calc R U . . .
H53B H 0.373699 0.394029 1.008723 0.104 Uiso 1 1 calc R U . . .
C54 C 0.2730(6) 0.37543(19) 0.9437(6) 0.082(3) Uani 1 1 d . . . . .
H54A H 0.247383 0.393065 0.942485 0.099 Uiso 1 1 calc R U . . .
H54B H 0.264988 0.365200 1.005784 0.099 Uiso 1 1 calc R U . . .
C55 C 0.2384(6) 0.36031(18) 0.8435(6) 0.074(2) Uani 1 1 d . . . . .
C56 C 0.0537(6) 0.3621(2) 0.5252(7) 0.080(3) Uani 1 1 d . . . . .
C57 C 0.0273(6) 0.3773(2) 0.4211(6) 0.093(3) Uani 1 1 d D U . . .
H57A H 0.024223 0.364413 0.361921 0.112 Uiso 0.641(17) 1 calc R U P B 1
H57B H 0.066654 0.390782 0.416424 0.112 Uiso 0.641(17) 1 calc R U P B 1
H57C H -0.000033 0.365052 0.364420 0.112 Uiso 0.359(17) 1 calc R U P B 2
H57D H 0.071447 0.385086 0.398860 0.112 Uiso 0.359(17) 1 calc R U P B 2
C58 C -0.0501(11) 0.3919(5) 0.4042(11) 0.110(5) Uani 0.641(17) 1 d D U P B 1
H58A H -0.091859 0.378974 0.377188 0.132 Uiso 0.641(17) 1 calc R U P B 1
H58B H -0.053035 0.406253 0.350309 0.132 Uiso 0.641(17) 1 calc R U P B 1
C59 C -0.0599(12) 0.4045(4) 0.5105(10) 0.115(5) Uani 0.641(17) 1 d D U P B 1
H59A H -0.108998 0.414211 0.498062 0.138 Uiso 0.641(17) 1 calc R U P B 1
H59B H -0.018347 0.417520 0.537620 0.138 Uiso 0.641(17) 1 calc R U P B 1
C60 C -0.0266(16) 0.3999(6) 0.441(3) 0.110(5) Uani 0.359(17) 1 d D U P B 2
H60A H -0.045626 0.410659 0.375784 0.132 Uiso 0.359(17) 1 calc R U P B 2
H60B H 0.000366 0.412088 0.498526 0.132 Uiso 0.359(17) 1 calc R U P B 2
C61 C -0.0941(16) 0.3855(8) 0.4747(14) 0.119(5) Uani 0.359(17) 1 d D U P B 2
H61A H -0.140116 0.396964 0.462399 0.143 Uiso 0.359(17) 1 calc R U P B 2
H61B H -0.106823 0.368103 0.437425 0.143 Uiso 0.359(17) 1 calc R U P B 2
C62 C -0.0578(6) 0.3816(3) 0.5947(7) 0.117(4) Uani 1 1 d D U . . .
H62A H -0.055850 0.389793 0.664984 0.141 Uiso 0.641(17) 1 calc R U P B 1
H62B H -0.105322 0.370897 0.574176 0.141 Uiso 0.641(17) 1 calc R U P B 1
H62C H -0.041129 0.399093 0.628700 0.141 Uiso 0.359(17) 1 calc R U P B 2
H62D H -0.095270 0.373529 0.630375 0.141 Uiso 0.359(17) 1 calc R U P B 2
C63 C 0.0092(6) 0.3632(2) 0.6039(7) 0.087(3) Uani 1 1 d . . . . .
C64 C 0.1401(6) 0.27581(18) 0.6608(6) 0.071(2) Uani 1 1 d . . . . .
C65 C 0.1109(6) 0.27946(18) 0.7531(7) 0.076(3) Uani 1 1 d . . . . .
C66 C 0.0887(7) 0.25596(19) 0.8115(8) 0.101(4) Uani 1 1 d . . . . .
H66A H 0.122026 0.255381 0.884281 0.121 Uiso 1 1 calc R U . . .
H66B H 0.035605 0.258400 0.817808 0.121 Uiso 1 1 calc R U . . .
C67 C 0.0946(8) 0.2306(2) 0.7585(9) 0.125(5) Uani 1 1 d . . . . .
H67A H 0.044704 0.227035 0.708920 0.149 Uiso 1 1 calc R U . . .
H67B H 0.102898 0.216262 0.813148 0.149 Uiso 1 1 calc R U . . .
C68 C 0.1538(9) 0.2276(2) 0.6979(9) 0.129(6) Uani 1 1 d . . . . .
H68A H 0.145047 0.210414 0.658490 0.154 Uiso 1 1 calc R U . . .
H68B H 0.203918 0.226345 0.749372 0.154 Uiso 1 1 calc R U . . .
C69 C 0.1581(7) 0.24971(18) 0.6200(8) 0.092(4) Uani 1 1 d . . . . .
H69A H 0.210011 0.250293 0.607404 0.111 Uiso 1 1 calc R U . . .
H69B H 0.121715 0.245937 0.551245 0.111 Uiso 1 1 calc R U . . .
C70 C 0.0247(5) 0.3411(2) 0.9748(5) 0.075(3) Uani 0.623(6) 1 d G U P C 1
C74 C -0.0477(5) 0.3519(2) 0.9639(5) 0.091(3) Uani 0.623(6) 1 d G U P C 1
H74 H -0.075968 0.357839 0.896112 0.109 Uiso 0.623(6) 1 calc R U P C 1
N14 N -0.0787(5) 0.3541(2) 1.0520(7) 0.095(3) Uani 0.623(6) 1 d G U P C 1
C73 C -0.0373(6) 0.3454(2) 1.1512(6) 0.089(4) Uani 0.623(6) 1 d G U P C 1
H73 H -0.058469 0.346864 1.211408 0.107 Uiso 0.623(6) 1 calc R U P C 1
C72 C 0.0351(6) 0.3346(2) 1.1621(5) 0.082(3) Uani 0.623(6) 1 d G U P C 1
H72 H 0.063431 0.328711 1.229875 0.099 Uiso 0.623(6) 1 calc R U P C 1
C71 C 0.0661(5) 0.3325(2) 1.0740(6) 0.085(4) Uani 0.623(6) 1 d G U P C 1
H71 H 0.115632 0.325121 1.081462 0.102 Uiso 0.623(6) 1 calc R U P C 1
C75 C 0.0023(11) 0.3412(3) 0.9478(11) 0.084(4) Uani 0.377(6) 1 d G U P C 2
C76 C 0.0092(10) 0.3648(3) 1.0067(13) 0.088(4) Uani 0.377(6) 1 d G U P C 2
H76 H 0.033672 0.380044 0.985291 0.106 Uiso 0.377(6) 1 calc R U P C 2
C77 C -0.0195(11) 0.3662(3) 1.0971(12) 0.087(4) Uani 0.377(6) 1 d G U P C 2
H77 H -0.014720 0.382355 1.137418 0.105 Uiso 0.377(6) 1 calc R U P C 2
C78 C -0.0552(10) 0.3439(3) 1.1285(10) 0.088(4) Uani 0.377(6) 1 d G U P C 2
H78 H -0.074888 0.344879 1.190275 0.106 Uiso 0.377(6) 1 calc R U P C 2
N15 N -0.0622(10) 0.3203(3) 1.0695(12) 0.100(4) Uani 0.377(6) 1 d G U P C 2
C79 C -0.0335(11) 0.3189(3) 0.9792(12) 0.095(4) Uani 0.377(6) 1 d G U P C 2
H79 H -0.038272 0.302780 0.938878 0.114 Uiso 0.377(6) 1 calc R U P C 2
C80 C 0.7499(5) 0.09753(16) 0.1430(6) 0.0601(18) Uani 1 1 d . . . . .
C81 C 0.8036(5) 0.07992(18) 0.2193(6) 0.068(2) Uani 1 1 d . . . . .
H81A H 0.840681 0.071794 0.183131 0.082 Uiso 1 1 calc R U . . .
H81B H 0.774873 0.065163 0.243157 0.082 Uiso 1 1 calc R U . . .
C82 C 0.8461(5) 0.09600(18) 0.3155(6) 0.073(2) Uani 1 1 d . . . . .
H82A H 0.885277 0.107341 0.294806 0.087 Uiso 1 1 calc R U . . .
H82B H 0.872415 0.083473 0.371849 0.087 Uiso 1 1 calc R U . . .
C83 C 0.7917(6) 0.11392(19) 0.3590(7) 0.082(3) Uani 1 1 d . . . . .
H83A H 0.819620 0.122441 0.426199 0.099 Uiso 1 1 calc R U . . .
H83B H 0.750320 0.102781 0.374799 0.099 Uiso 1 1 calc R U . . .
C84 C 0.7572(6) 0.13590(18) 0.2777(5) 0.074(2) Uani 1 1 d . . . . .
H84A H 0.712719 0.144099 0.297867 0.089 Uiso 1 1 calc R U . . .
H84B H 0.795427 0.150205 0.278560 0.089 Uiso 1 1 calc R U . . .
C85 C 0.7330(5) 0.12444(18) 0.1692(6) 0.0618(18) Uani 1 1 d . . . . .
C86 C 0.5277(5) 0.08919(15) -0.1431(5) 0.0525(16) Uani 1 1 d . . . . .
C87 C 0.5021(5) 0.11183(14) -0.0912(5) 0.0525(16) Uani 1 1 d . . . . .
C88 C 0.4203(5) 0.11821(15) -0.1089(6) 0.0618(19) Uani 1 1 d . . . . .
H88A H 0.412916 0.137782 -0.121327 0.074 Uiso 1 1 calc R U . . .
H88B H 0.402937 0.113613 -0.044054 0.074 Uiso 1 1 calc R U . . .
C89 C 0.3721(5) 0.10303(18) -0.2031(8) 0.082(3) Uani 1 1 d . . . . .
H89A H 0.317990 0.104172 -0.199999 0.099 Uiso 1 1 calc R U . . .
H89B H 0.376994 0.111931 -0.269576 0.099 Uiso 1 1 calc R U . . .
C90 C 0.3929(5) 0.07477(18) -0.2071(8) 0.085(3) Uani 1 1 d . . . . .
H90A H 0.359051 0.066467 -0.270577 0.101 Uiso 1 1 calc R U . . .
H90B H 0.383398 0.065588 -0.143593 0.101 Uiso 1 1 calc R U . . .
C91 C 0.4761(5) 0.06966(15) -0.2113(5) 0.0572(18) Uani 1 1 d . . . . .
H91A H 0.490965 0.051135 -0.186627 0.069 Uiso 1 1 calc R U . . .
H91B H 0.480977 0.071319 -0.285594 0.069 Uiso 1 1 calc R U . . .
C92 C 0.7355(5) 0.13190(16) -0.1991(6) 0.060(2) Uani 1 1 d . . . . .
C93 C 0.6993(5) 0.15589(14) -0.1778(5) 0.0539(18) Uani 1 1 d . . . . .
C94 C 0.7060(6) 0.18224(16) -0.2305(6) 0.070(3) Uani 1 1 d . . . . .
H94A H 0.720909 0.196452 -0.175849 0.084 Uiso 1 1 calc R U . . .
H94B H 0.656195 0.187211 -0.277380 0.084 Uiso 1 1 calc R U . . .
C95 C 0.7666(6) 0.18017(16) -0.2969(6) 0.070(2) Uani 1 1 d . . . . .
H95A H 0.761711 0.195711 -0.345977 0.084 Uiso 1 1 calc R U . . .
H95B H 0.818247 0.180550 -0.249081 0.084 Uiso 1 1 calc R U . . .
C96 C 0.7555(6) 0.15424(16) -0.3602(6) 0.071(2) Uani 1 1 d . . . . .
H96A H 0.788723 0.154386 -0.410951 0.085 Uiso 1 1 calc R U . . .
H96B H 0.702009 0.153086 -0.401848 0.085 Uiso 1 1 calc R U . . .
C97 C 0.7740(5) 0.12972(16) -0.2887(5) 0.060(2) Uani 1 1 d . . . . .
H97A H 0.756569 0.113243 -0.330453 0.072 Uiso 1 1 calc R U . . .
H97B H 0.829798 0.128404 -0.260203 0.072 Uiso 1 1 calc R U . . .
C98 C 0.7531(5) 0.03814(16) -0.1394(6) 0.061(2) Uani 1 1 d . . . . .
C99 C 0.7718(7) 0.01640(18) -0.0687(8) 0.098(4) Uani 1 1 d . . . . .
H99 H 0.764249 0.018383 0.001049 0.117 Uiso 1 1 calc R U . . .
C100 C 0.8001(7) -0.00714(18) -0.0943(8) 0.096(4) Uani 1 1 d . . . . .
H100 H 0.810104 -0.021543 -0.044663 0.116 Uiso 1 1 calc R U . . .
C101 C 0.8137(7) -0.0098(2) -0.1912(9) 0.104(4) Uani 1 1 d . . . . .
H101 H 0.835271 -0.026110 -0.208859 0.125 Uiso 1 1 calc R U . . .
C102 C 0.7667(6) 0.03392(18) -0.2362(7) 0.076(3) Uani 1 1 d . . . . .
H102 H 0.754657 0.047917 -0.287429 0.091 Uiso 1 1 calc R U . . .
B1 B 0.6319(6) 0.42189(16) -0.0185(7) 0.0537(18) Uani 1 1 d . . . . .
B2 B 0.7646(5) 0.52642(17) -0.1296(7) 0.0537(18) Uani 1 1 d . . . . .
B3 B 0.2148(6) 0.32407(19) 0.5103(7) 0.062(2) Uani 1 1 d . . . . .
B4 B 0.0590(8) 0.3392(2) 0.8686(8) 0.077(3) Uani 1 1 d . . . . .
B5 B 0.5958(6) 0.17009(18) 0.0175(6) 0.0542(18) Uani 1 1 d . . . . .
B6 B 0.7196(6) 0.06514(18) -0.1083(7) 0.0564(19) Uani 1 1 d . . . . .


_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
Fe1 N5 1.887(5) . ?
Fe1 N1 1.888(6) . ?
Fe1 N2 1.891(6) . ?
Fe1 N6 1.898(6) . ?
Fe1 N3 1.903(5) . ?
Fe1 N4 1.908(6) . ?
Fe2 N11 1.862(7) . ?
Fe2 N13 1.877(7) . ?
Fe2 N8 1.878(7) . ?
Fe2 N12 1.885(8) . ?
Fe2 N10 1.887(7) . ?
Fe2 N9 1.913(8) . ?
Fe3 N20 1.870(6) . ?
Fe3 N17 1.886(6) . ?
Fe3 N21 1.894(6) . ?
Fe3 N18 1.905(6) . ?
Fe3 N16 1.906(6) . ?
Fe3 N19 1.927(5) . ?
O1 N1 1.391(7) . ?
O1 B1 1.498(9) . ?
O2 N2 1.394(7) . ?
O2 B1 1.477(11) . ?
O3 N3 1.376(7) . ?
O3 B1 1.501(9) . ?
O4 N6 1.387(7) . ?
O4 B2 1.484(10) . ?
O5 N5 1.384(7) . ?
O5 B2 1.467(11) . ?
O6 N4 1.376(7) . ?
O6 B2 1.502(8) . ?
O7 N10 1.357(7) . ?
O7 B3 1.458(11) . ?
O8 N8 1.403(8) . ?
O8 B3 1.459(12) . ?
O9 N9 1.373(8) . ?
O9 B3 1.466(12) . ?
O10 N13 1.373(8) . ?
O10 B4 1.421(14) . ?
O11 N12 1.408(8) . ?
O11 B4 1.475(14) . ?
O12 N11 1.396(8) . ?
O12 B4 1.469(12) . ?
O13 N16 1.364(8) . ?
O13 B5 1.493(8) . ?
O14 N17 1.385(8) . ?
O14 B5 1.519(11) . ?
O15 N18 1.376(7) . ?
O15 B5 1.472(10) . ?
O16 N19 1.381(8) . ?
O16 B6 1.500(10) . ?
O17 N21 1.384(7) . ?
O17 B6 1.497(12) . ?
O18 N20 1.379(8) . ?
O18 B6 1.492(9) . ?
N1 C36 1.347(9) . ?
N2 C44 1.287(10) . ?
N3 C25 1.327(9) . ?
N4 C26 1.329(9) . ?
N5 C31 1.285(9) . ?
N6 C37 1.303(10) . ?
N7 C47 1.309(12) . ?
N7 C46 1.354(11) . ?
N8 C56 1.253(12) . ?
N9 C50 1.290(12) . ?
N10 C64 1.326(11) . ?
N11 C65 1.313(11) . ?
N12 C63 1.297(12) . ?
N13 C55 1.332(13) . ?
N16 C93 1.301(9) . ?
N17 C85 1.326(10) . ?
N18 C87 1.295(10) . ?
N19 C92 1.312(9) . ?
N20 C80 1.326(10) . ?
N21 C86 1.330(10) . ?
N22 C101 1.362(12) . ?
N22 C102 1.392(11) . ?
C1 C6 1.367(10) . ?
C1 C2 1.428(10) . ?
C1 C7 1.469(10) . ?
C2 C3 1.380(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(10) . ?
C3 C13 1.507(9) . ?
C4 C5 1.419(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(10) . ?
C5 C19 1.468(10) . ?
C6 H6 0.9500 . ?
C7 C12 1.384(10) . ?
C7 C8 1.424(9) . ?
C8 C9 1.379(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(8) . ?
C10 B1 1.577(10) . ?
C11 C12 1.371(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.370(11) . ?
C13 C18 1.394(10) . ?
C14 C15 1.397(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(11) . ?
C16 B3 1.605(10) . ?
C17 C18 1.401(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.352(11) . ?
C19 C24 1.393(10) . ?
C20 C21 1.393(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.351(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.355(12) . ?
C22 B5 1.572(11) . ?
C23 C24 1.405(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.404(11) . ?
C25 C30 1.506(8) . ?
C26 C27 1.488(10) . ?
C27 C28 1.558(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.465(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.483(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.453(10) . ?
C31 C32 1.507(9) . ?
C32 C33 1.540(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.552(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.506(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.472(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 C38 1.457(11) . ?
C37 C44 1.457(10) . ?
C38 C39 1.514(13) . ?
C38 C41 1.530(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C39 C40 1.507(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C43 1.523(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.516(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.521(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.503(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C45 C46 1.378(10) . ?
C45 C49 1.394(11) . ?
C45 B2 1.584(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.372(12) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.427(10) . ?
C50 C51 1.486(13) . ?
C51 C52 1.538(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.547(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.484(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.500(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C56 C63 1.442(11) . ?
C56 C57 1.518(11) . ?
C57 C58 1.544(13) . ?
C57 C60 1.551(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C58 C59 1.559(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C62 1.570(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.562(17) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.547(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.500(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C64 C65 1.428(10) . ?
C64 C69 1.466(12) . ?
C65 C66 1.497(12) . ?
C66 C67 1.452(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.476(14) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.505(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 B4 1.640(9) . ?
C74 N14 1.3900 . ?
C74 H74 0.9500 . ?
N14 C73 1.3900 . ?
C73 C72 1.3900 . ?
C73 H73 0.9500 . ?
C72 C71 1.3900 . ?
C72 H72 0.9500 . ?
C71 H71 0.9500 . ?
C75 C76 1.3900 . ?
C75 C79 1.3900 . ?
C75 B4 1.617(14) . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 N15 1.3900 . ?
C78 H78 0.9500 . ?
N15 C79 1.3900 . ?
C79 H79 0.9500 . ?
C80 C85 1.430(11) . ?
C80 C81 1.492(11) . ?
C81 C82 1.524(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.531(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.542(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.481(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C86 C87 1.443(10) . ?
C86 C91 1.482(11) . ?
C87 C88 1.476(11) . ?
C88 C89 1.519(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.458(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.540(12) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.419(10) . ?
C92 C97 1.492(9) . ?
C93 C94 1.495(10) . ?
C94 C95 1.548(10) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.514(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.518(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C102 1.349(10) . ?
C98 C99 1.404(11) . ?
C98 B6 1.564(11) . ?
C99 C100 1.349(12) . ?
C99 H99 0.9500 . ?
C100 C101 1.341(12) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N1 78.5(3) . . ?
N5 Fe1 N2 150.7(3) . . ?
N1 Fe1 N2 87.2(3) . . ?
N5 Fe1 N6 87.2(3) . . ?
N1 Fe1 N6 120.2(3) . . ?
N2 Fe1 N6 78.0(3) . . ?
N5 Fe1 N3 118.8(3) . . ?
N1 Fe1 N3 86.1(3) . . ?
N2 Fe1 N3 85.1(3) . . ?
N6 Fe1 N3 147.4(3) . . ?
N5 Fe1 N4 86.1(3) . . ?
N1 Fe1 N4 149.4(3) . . ?
N2 Fe1 N4 117.1(3) . . ?
N6 Fe1 N4 84.8(3) . . ?
N3 Fe1 N4 78.4(2) . . ?
N11 Fe2 N13 85.2(3) . . ?
N11 Fe2 N8 144.9(4) . . ?
N13 Fe2 N8 123.4(4) . . ?
N11 Fe2 N12 87.2(4) . . ?
N13 Fe2 N12 82.8(4) . . ?
N8 Fe2 N12 77.9(3) . . ?
N11 Fe2 N10 77.4(3) . . ?
N13 Fe2 N10 143.3(4) . . ?
N8 Fe2 N10 86.8(3) . . ?
N12 Fe2 N10 127.6(5) . . ?
N11 Fe2 N9 123.9(4) . . ?
N13 Fe2 N9 77.6(3) . . ?
N8 Fe2 N9 85.1(4) . . ?
N12 Fe2 N9 140.9(4) . . ?
N10 Fe2 N9 85.7(4) . . ?
N20 Fe3 N17 79.3(3) . . ?
N20 Fe3 N21 86.9(3) . . ?
N17 Fe3 N21 150.8(2) . . ?
N20 Fe3 N18 119.8(3) . . ?
N17 Fe3 N18 86.1(3) . . ?
N21 Fe3 N18 78.7(3) . . ?
N20 Fe3 N16 149.6(3) . . ?
N17 Fe3 N16 86.1(3) . . ?
N21 Fe3 N16 116.7(3) . . ?
N18 Fe3 N16 85.2(3) . . ?
N20 Fe3 N19 86.3(3) . . ?
N17 Fe3 N19 118.9(3) . . ?
N21 Fe3 N19 85.3(3) . . ?
N18 Fe3 N19 148.0(3) . . ?
N16 Fe3 N19 77.6(3) . . ?
N1 O1 B1 111.6(5) . . ?
N2 O2 B1 113.2(5) . . ?
N3 O3 B1 112.6(5) . . ?
N6 O4 B2 111.5(6) . . ?
N5 O5 B2 112.2(5) . . ?
N4 O6 B2 110.2(5) . . ?
N10 O7 B3 114.2(6) . . ?
N8 O8 B3 112.0(6) . . ?
N9 O9 B3 114.1(7) . . ?
N13 O10 B4 110.9(7) . . ?
N12 O11 B4 110.0(8) . . ?
N11 O12 B4 111.3(6) . . ?
N16 O13 B5 113.5(6) . . ?
N17 O14 B5 110.5(6) . . ?
N18 O15 B5 111.3(5) . . ?
N19 O16 B6 112.4(5) . . ?
N21 O17 B6 111.7(6) . . ?
N20 O18 B6 112.0(6) . . ?
C36 N1 O1 114.0(6) . . ?
C36 N1 Fe1 119.6(5) . . ?
O1 N1 Fe1 124.7(4) . . ?
C44 N2 O2 116.4(6) . . ?
C44 N2 Fe1 119.8(5) . . ?
O2 N2 Fe1 123.4(5) . . ?
C25 N3 O3 116.0(5) . . ?
C25 N3 Fe1 118.7(5) . . ?
O3 N3 Fe1 123.8(4) . . ?
C26 N4 O6 116.0(6) . . ?
C26 N4 Fe1 118.1(5) . . ?
O6 N4 Fe1 125.0(4) . . ?
C31 N5 O5 116.0(5) . . ?
C31 N5 Fe1 119.7(5) . . ?
O5 N5 Fe1 123.6(5) . . ?
C37 N6 O4 114.7(6) . . ?
C37 N6 Fe1 119.6(5) . . ?
O4 N6 Fe1 123.5(5) . . ?
C47 N7 C46 115.4(8) . . ?
C56 N8 O8 116.2(7) . . ?
C56 N8 Fe2 119.8(5) . . ?
O8 N8 Fe2 124.0(6) . . ?
C50 N9 O9 117.3(8) . . ?
C50 N9 Fe2 119.9(6) . . ?
O9 N9 Fe2 122.2(6) . . ?
C64 N10 O7 116.4(7) . . ?
C64 N10 Fe2 120.0(5) . . ?
O7 N10 Fe2 123.2(5) . . ?
C65 N11 O12 113.4(7) . . ?
C65 N11 Fe2 121.8(5) . . ?
O12 N11 Fe2 124.7(6) . . ?
C63 N12 O11 116.1(8) . . ?
C63 N12 Fe2 119.6(6) . . ?
O11 N12 Fe2 124.2(6) . . ?
C55 N13 O10 113.9(8) . . ?
C55 N13 Fe2 119.8(5) . . ?
O10 N13 Fe2 126.1(7) . . ?
C93 N16 O13 116.5(6) . . ?
C93 N16 Fe3 119.5(5) . . ?
O13 N16 Fe3 123.2(4) . . ?
C85 N17 O14 115.8(6) . . ?
C85 N17 Fe3 118.9(5) . . ?
O14 N17 Fe3 124.9(5) . . ?
C87 N18 O15 116.3(6) . . ?
C87 N18 Fe3 118.4(5) . . ?
O15 N18 Fe3 124.0(5) . . ?
C92 N19 O16 117.0(5) . . ?
C92 N19 Fe3 117.9(5) . . ?
O16 N19 Fe3 123.0(4) . . ?
C80 N20 O18 114.9(6) . . ?
C80 N20 Fe3 118.9(5) . . ?
O18 N20 Fe3 124.9(5) . . ?
C86 N21 O17 116.2(6) . . ?
C86 N21 Fe3 119.3(5) . . ?
O17 N21 Fe3 124.3(5) . . ?
C101 N22 C102 117.6(8) . . ?
C6 C1 C2 117.0(6) . . ?
C6 C1 C7 122.4(6) . . ?
C2 C1 C7 120.5(7) . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 C13 118.5(6) . . ?
C4 C3 C13 122.5(6) . . ?
C3 C4 C5 121.5(7) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 116.9(7) . . ?
C6 C5 C19 121.8(6) . . ?
C4 C5 C19 121.1(7) . . ?
C1 C6 C5 124.4(6) . . ?
C1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C12 C7 C8 117.4(6) . . ?
C12 C7 C1 121.3(6) . . ?
C8 C7 C1 121.1(7) . . ?
C9 C8 C7 119.8(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 118.1(6) . . ?
C11 C10 B1 118.1(6) . . ?
C9 C10 B1 123.7(6) . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 122.4(6) . . ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
C14 C13 C18 119.8(6) . . ?
C14 C13 C3 122.7(6) . . ?
C18 C13 C3 117.4(7) . . ?
C13 C14 C15 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 117.8(6) . . ?
C17 C16 B3 117.3(7) . . ?
C15 C16 B3 124.9(7) . . ?
C16 C17 C18 122.8(7) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C13 C18 C17 118.3(8) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C20 C19 C24 115.0(7) . . ?
C20 C19 C5 124.6(7) . . ?
C24 C19 C5 120.3(7) . . ?
C19 C20 C21 121.6(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 123.8(8) . . ?
C22 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C21 C22 C23 115.8(8) . . ?
C21 C22 B5 124.8(7) . . ?
C23 C22 B5 119.3(6) . . ?
C22 C23 C24 121.3(8) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 122.3(8) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
N3 C25 C26 111.6(6) . . ?
N3 C25 C30 125.1(7) . . ?
C26 C25 C30 123.4(7) . . ?
N4 C26 C25 112.4(7) . . ?
N4 C26 C27 123.9(7) . . ?
C25 C26 C27 123.5(6) . . ?
C26 C27 C28 110.0(7) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C27 112.4(8) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 116.5(7) . . ?
C28 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C25 109.9(7) . . ?
C29 C30 H30A 109.7 . . ?
C25 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C25 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N5 C31 C36 113.1(6) . . ?
N5 C31 C32 125.9(7) . . ?
C36 C31 C32 121.0(7) . . ?
C31 C32 C33 110.6(6) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 110.4(6) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 111.0(7) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 108.6(7) . . ?
C36 C35 H35A 110.0 . . ?
C34 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.3 . . ?
N1 C36 C31 108.3(7) . . ?
N1 C36 C35 126.6(7) . . ?
C31 C36 C35 125.1(7) . . ?
N6 C37 C38 127.5(7) . . ?
N6 C37 C44 109.9(7) . . ?
C38 C37 C44 122.6(8) . . ?
C37 C38 C39 111.0(10) . . ?
C37 C38 C41 112.2(9) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C37 C38 H38C 109.2 . . ?
C41 C38 H38C 109.2 . . ?
C37 C38 H38D 109.2 . . ?
C41 C38 H38D 109.2 . . ?
H38C C38 H38D 107.9 . . ?
C40 C39 C38 109.6(13) . . ?
C40 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 C43 109.1(14) . . ?
C39 C40 H40A 109.9 . . ?
C43 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C43 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 C38 114.4(13) . . ?
C42 C41 H41A 108.7 . . ?
C38 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C38 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 110.7(14) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 114.8(9) . . ?
C44 C43 C40 108.2(10) . . ?
C44 C43 H43A 110.1 . . ?
C40 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
C40 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43C 108.6 . . ?
C42 C43 H43C 108.6 . . ?
C44 C43 H43D 108.6 . . ?
C42 C43 H43D 108.6 . . ?
H43C C43 H43D 107.5 . . ?
N2 C44 C37 111.8(7) . . ?
N2 C44 C43 127.2(7) . . ?
C37 C44 C43 121.0(7) . . ?
C46 C45 C49 113.7(8) . . ?
C46 C45 B2 123.4(8) . . ?
C49 C45 B2 123.0(7) . . ?
N7 C46 C45 127.2(9) . . ?
N7 C46 H46 116.4 . . ?
C45 C46 H46 116.4 . . ?
N7 C47 C48 123.9(9) . . ?
N7 C47 H47 118.0 . . ?
C48 C47 H47 118.0 . . ?
C49 C48 C47 118.1(9) . . ?
C49 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
C48 C49 C45 121.5(8) . . ?
C48 C49 H49 119.2 . . ?
C45 C49 H49 119.2 . . ?
N9 C50 C55 111.3(9) . . ?
N9 C50 C51 125.8(7) . . ?
C55 C50 C51 122.7(9) . . ?
C50 C51 C52 109.1(8) . . ?
C50 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 C53 109.8(8) . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
C53 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C54 C53 C52 112.6(8) . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 111.3(8) . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N13 C55 C50 110.8(8) . . ?
N13 C55 C54 126.0(8) . . ?
C50 C55 C54 123.2(10) . . ?
N8 C56 C63 112.9(8) . . ?
N8 C56 C57 127.2(7) . . ?
C63 C56 C57 119.9(9) . . ?
C56 C57 C58 116.3(9) . . ?
C56 C57 C60 106.8(14) . . ?
C56 C57 H57A 108.2 . . ?
C58 C57 H57A 108.2 . . ?
C56 C57 H57B 108.2 . . ?
C58 C57 H57B 108.2 . . ?
H57A C57 H57B 107.4 . . ?
C56 C57 H57C 110.4 . . ?
C60 C57 H57C 110.4 . . ?
C56 C57 H57D 110.4 . . ?
C60 C57 H57D 110.4 . . ?
H57C C57 H57D 108.6 . . ?
C57 C58 C59 110.7(13) . . ?
C57 C58 H58A 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C62 109.4(14) . . ?
C58 C59 H59A 109.8 . . ?
C62 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
C62 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C57 C60 C61 106(2) . . ?
C57 C60 H60A 110.5 . . ?
C61 C60 H60A 110.5 . . ?
C57 C60 H60B 110.5 . . ?
C61 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
C62 C61 C60 99(2) . . ?
C62 C61 H61A 111.9 . . ?
C60 C61 H61A 111.9 . . ?
C62 C61 H61B 111.9 . . ?
C60 C61 H61B 111.9 . . ?
H61A C61 H61B 109.6 . . ?
C63 C62 C61 107.3(14) . . ?
C63 C62 C59 112.5(9) . . ?
C63 C62 H62A 109.1 . . ?
C59 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C59 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 H62C 110.3 . . ?
C61 C62 H62C 110.3 . . ?
C63 C62 H62D 110.3 . . ?
C61 C62 H62D 110.3 . . ?
H62C C62 H62D 108.5 . . ?
N12 C63 C56 109.6(9) . . ?
N12 C63 C62 127.0(8) . . ?
C56 C63 C62 122.8(9) . . ?
N10 C64 C65 110.5(8) . . ?
N10 C64 C69 124.6(7) . . ?
C65 C64 C69 124.9(8) . . ?
N11 C65 C64 110.1(7) . . ?
N11 C65 C66 128.5(8) . . ?
C64 C65 C66 121.3(8) . . ?
C67 C66 C65 112.3(8) . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
C66 C67 C68 118.8(11) . . ?
C66 C67 H67A 107.6 . . ?
C68 C67 H67A 107.6 . . ?
C66 C67 H67B 107.6 . . ?
C68 C67 H67B 107.6 . . ?
H67A C67 H67B 107.0 . . ?
C67 C68 C69 116.3(10) . . ?
C67 C68 H68A 108.2 . . ?
C69 C68 H68A 108.2 . . ?
C67 C68 H68B 108.2 . . ?
C69 C68 H68B 108.2 . . ?
H68A C68 H68B 107.4 . . ?
C64 C69 C68 110.6(7) . . ?
C64 C69 H69A 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 108.1 . . ?
C74 C70 C71 120.0 . . ?
C74 C70 B4 118.2(7) . . ?
C71 C70 B4 121.8(7) . . ?
N14 C74 C70 120.0 . . ?
N14 C74 H74 120.0 . . ?
C70 C74 H74 120.0 . . ?
C73 N14 C74 120.0 . . ?
N14 C73 C72 120.0 . . ?
N14 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C76 C75 C79 120.0 . . ?
C76 C75 B4 114.4(11) . . ?
C79 C75 B4 123.0(10) . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
N15 C78 C77 120.0 . . ?
N15 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 N15 C78 120.0 . . ?
N15 C79 C75 120.0 . . ?
N15 C79 H79 120.0 . . ?
C75 C79 H79 120.0 . . ?
N20 C80 C85 111.7(7) . . ?
N20 C80 C81 125.9(8) . . ?
C85 C80 C81 122.3(8) . . ?
C80 C81 C82 110.7(8) . . ?
C80 C81 H81A 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C81 C82 C83 111.3(8) . . ?
C81 C82 H82A 109.4 . . ?
C83 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
C83 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C82 C83 C84 110.6(6) . . ?
C82 C83 H83A 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 108.1 . . ?
C85 C84 C83 110.7(8) . . ?
C85 C84 H84A 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
N17 C85 C80 110.9(7) . . ?
N17 C85 C84 125.5(8) . . ?
C80 C85 C84 123.6(8) . . ?
N21 C86 C87 110.0(7) . . ?
N21 C86 C91 125.8(7) . . ?
C87 C86 C91 124.2(7) . . ?
N18 C87 C86 113.1(7) . . ?
N18 C87 C88 125.7(7) . . ?
C86 C87 C88 121.1(7) . . ?
C87 C88 C89 112.3(7) . . ?
C87 C88 H88A 109.1 . . ?
C89 C88 H88A 109.1 . . ?
C87 C88 H88B 109.1 . . ?
C89 C88 H88B 109.1 . . ?
H88A C88 H88B 107.9 . . ?
C90 C89 C88 113.8(9) . . ?
C90 C89 H89A 108.8 . . ?
C88 C89 H89A 108.8 . . ?
C90 C89 H89B 108.8 . . ?
C88 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
C89 C90 C91 115.0(8) . . ?
C89 C90 H90A 108.5 . . ?
C91 C90 H90A 108.5 . . ?
C89 C90 H90B 108.5 . . ?
C91 C90 H90B 108.5 . . ?
H90A C90 H90B 107.5 . . ?
C86 C91 C90 110.6(6) . . ?
C86 C91 H91A 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
N19 C92 C93 111.7(6) . . ?
N19 C92 C97 126.0(7) . . ?
C93 C92 C97 122.3(7) . . ?
N16 C93 C92 111.7(6) . . ?
N16 C93 C94 124.4(7) . . ?
C92 C93 C94 123.8(6) . . ?
C93 C94 C95 109.9(7) . . ?
C93 C94 H94A 109.7 . . ?
C95 C94 H94A 109.7 . . ?
C93 C94 H94B 109.7 . . ?
C95 C94 H94B 109.7 . . ?
H94A C94 H94B 108.2 . . ?
C96 C95 C94 109.7(7) . . ?
C96 C95 H95A 109.7 . . ?
C94 C95 H95A 109.7 . . ?
C96 C95 H95B 109.7 . . ?
C94 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
C95 C96 C97 111.9(7) . . ?
C95 C96 H96A 109.2 . . ?
C97 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
C97 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
C92 C97 C96 109.9(7) . . ?
C92 C97 H97A 109.7 . . ?
C96 C97 H97A 109.7 . . ?
C92 C97 H97B 109.7 . . ?
C96 C97 H97B 109.7 . . ?
H97A C97 H97B 108.2 . . ?
C102 C98 C99 114.6(8) . . ?
C102 C98 B6 122.7(8) . . ?
C99 C98 B6 122.7(7) . . ?
C100 C99 C98 123.6(9) . . ?
C100 C99 H99 118.2 . . ?
C98 C99 H99 118.2 . . ?
C101 C100 C99 118.7(9) . . ?
C101 C100 H100 120.6 . . ?
C99 C100 H100 120.6 . . ?
C100 C101 N22 121.7(9) . . ?
C100 C101 H101 119.1 . . ?
N22 C101 H101 119.1 . . ?
C98 C102 N22 123.6(9) . . ?
C98 C102 H102 118.2 . . ?
N22 C102 H102 118.2 . . ?
O2 B1 O1 110.8(6) . . ?
O2 B1 O3 109.0(7) . . ?
O1 B1 O3 109.2(6) . . ?
O2 B1 C10 109.7(6) . . ?
O1 B1 C10 110.0(7) . . ?
O3 B1 C10 108.1(6) . . ?
O5 B2 O4 111.3(6) . . ?
O5 B2 O6 110.9(6) . . ?
O4 B2 O6 110.1(6) . . ?
O5 B2 C45 107.8(6) . . ?
O4 B2 C45 108.0(7) . . ?
O6 B2 C45 108.7(6) . . ?
O7 B3 O8 110.2(9) . . ?
O7 B3 O9 109.6(8) . . ?
O8 B3 O9 109.4(8) . . ?
O7 B3 C16 108.7(7) . . ?
O8 B3 C16 112.7(7) . . ?
O9 B3 C16 106.3(8) . . ?
O10 B4 O12 112.4(10) . . ?
O10 B4 O11 111.0(8) . . ?
O12 B4 O11 109.6(9) . . ?
O10 B4 C75 118.7(10) . . ?
O12 B4 C75 106.1(9) . . ?
O11 B4 C75 98.0(11) . . ?
O10 B4 C70 106.0(8) . . ?
O12 B4 C70 104.0(7) . . ?
O11 B4 C70 113.7(9) . . ?
O15 B5 O13 112.3(6) . . ?
O15 B5 O14 109.2(6) . . ?
O13 B5 O14 108.0(7) . . ?
O15 B5 C22 111.1(7) . . ?
O13 B5 C22 108.8(6) . . ?
O14 B5 C22 107.2(7) . . ?
O18 B6 O17 111.2(6) . . ?
O18 B6 O16 110.0(7) . . ?
O17 B6 O16 108.4(7) . . ?
O18 B6 C98 108.7(7) . . ?
O17 B6 C98 110.5(7) . . ?
O16 B6 C98 108.1(6) . . ?

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
B1 O1 N1 C36 -153.5(6) . . . . ?
B1 O1 N1 Fe1 11.3(8) . . . . ?
N5 Fe1 N1 C36 -6.2(5) . . . . ?
N2 Fe1 N1 C36 -160.4(6) . . . . ?
N6 Fe1 N1 C36 -86.1(6) . . . . ?
N3 Fe1 N1 C36 114.3(6) . . . . ?
N4 Fe1 N1 C36 55.1(7) . . . . ?
N5 Fe1 N1 O1 -170.2(6) . . . . ?
N2 Fe1 N1 O1 35.5(6) . . . . ?
N6 Fe1 N1 O1 109.9(5) . . . . ?
N3 Fe1 N1 O1 -49.8(6) . . . . ?
N4 Fe1 N1 O1 -109.0(6) . . . . ?
B1 O2 N2 C44 -163.4(6) . . . . ?
B1 O2 N2 Fe1 9.6(7) . . . . ?
N5 Fe1 N2 C44 64.9(9) . . . . ?
N1 Fe1 N2 C44 125.4(6) . . . . ?
N6 Fe1 N2 C44 3.7(6) . . . . ?
N3 Fe1 N2 C44 -148.3(6) . . . . ?
N4 Fe1 N2 C44 -74.0(6) . . . . ?
N5 Fe1 N2 O2 -107.9(6) . . . . ?
N1 Fe1 N2 O2 -47.4(5) . . . . ?
N6 Fe1 N2 O2 -169.1(5) . . . . ?
N3 Fe1 N2 O2 38.9(5) . . . . ?
N4 Fe1 N2 O2 113.2(5) . . . . ?
B1 O3 N3 C25 -153.2(7) . . . . ?
B1 O3 N3 Fe1 12.7(8) . . . . ?
B2 O6 N4 C26 -158.1(7) . . . . ?
B2 O6 N4 Fe1 10.7(9) . . . . ?
B2 O5 N5 C31 -160.2(6) . . . . ?
B2 O5 N5 Fe1 10.8(7) . . . . ?
N1 Fe1 N5 C31 0.8(6) . . . . ?
N2 Fe1 N5 C31 63.3(9) . . . . ?
N6 Fe1 N5 C31 122.4(6) . . . . ?
N3 Fe1 N5 C31 -78.2(6) . . . . ?
N4 Fe1 N5 C31 -152.6(6) . . . . ?
N1 Fe1 N5 O5 -169.9(6) . . . . ?
N2 Fe1 N5 O5 -107.4(7) . . . . ?
N6 Fe1 N5 O5 -48.3(5) . . . . ?
N3 Fe1 N5 O5 111.1(5) . . . . ?
N4 Fe1 N5 O5 36.7(5) . . . . ?
B2 O4 N6 C37 -150.1(7) . . . . ?
B2 O4 N6 Fe1 13.0(8) . . . . ?
N5 Fe1 N6 C37 -163.2(6) . . . . ?
N1 Fe1 N6 C37 -88.1(6) . . . . ?
N2 Fe1 N6 C37 -8.6(6) . . . . ?
N3 Fe1 N6 C37 51.7(8) . . . . ?
N4 Fe1 N6 C37 110.6(6) . . . . ?
N5 Fe1 N6 O4 34.5(5) . . . . ?
N1 Fe1 N6 O4 109.5(5) . . . . ?
N2 Fe1 N6 O4 -170.9(5) . . . . ?
N3 Fe1 N6 O4 -110.6(6) . . . . ?
N4 Fe1 N6 O4 -51.8(5) . . . . ?
B3 O8 N8 C56 -170.3(10) . . . . ?
B3 O8 N8 Fe2 9.4(12) . . . . ?
N11 Fe2 N8 C56 70.0(12) . . . . ?
N13 Fe2 N8 C56 -69.8(11) . . . . ?
N12 Fe2 N8 C56 3.1(10) . . . . ?
N10 Fe2 N8 C56 132.6(10) . . . . ?
N9 Fe2 N8 C56 -141.5(10) . . . . ?
N11 Fe2 N8 O8 -109.6(9) . . . . ?
N13 Fe2 N8 O8 110.6(8) . . . . ?
N12 Fe2 N8 O8 -176.6(9) . . . . ?
N10 Fe2 N8 O8 -47.1(9) . . . . ?
N9 Fe2 N8 O8 38.9(8) . . . . ?
B3 O9 N9 C50 -159.8(9) . . . . ?
B3 O9 N9 Fe2 11.3(12) . . . . ?
B3 O7 N10 C64 -160.2(10) . . . . ?
B3 O7 N10 Fe2 12.9(14) . . . . ?
N11 Fe2 N10 C64 -4.0(9) . . . . ?
N13 Fe2 N10 C64 59.6(12) . . . . ?
N8 Fe2 N10 C64 -152.5(10) . . . . ?
N12 Fe2 N10 C64 -80.4(10) . . . . ?
N9 Fe2 N10 C64 122.2(10) . . . . ?
N11 Fe2 N10 O7 -176.8(10) . . . . ?
N13 Fe2 N10 O7 -113.2(9) . . . . ?
N8 Fe2 N10 O7 34.7(9) . . . . ?
N12 Fe2 N10 O7 106.7(9) . . . . ?
N9 Fe2 N10 O7 -50.7(9) . . . . ?
B4 O12 N11 C65 -170.1(10) . . . . ?
B4 O12 N11 Fe2 7.9(15) . . . . ?
N13 Fe2 N11 C65 -145.4(11) . . . . ?
N8 Fe2 N11 C65 67.3(13) . . . . ?
N12 Fe2 N11 C65 131.6(11) . . . . ?
N10 Fe2 N11 C65 2.1(10) . . . . ?
N9 Fe2 N11 C65 -73.9(11) . . . . ?
N13 Fe2 N11 O12 36.7(10) . . . . ?
N8 Fe2 N11 O12 -110.5(9) . . . . ?
N12 Fe2 N11 O12 -46.3(10) . . . . ?
N10 Fe2 N11 O12 -175.8(11) . . . . ?
N9 Fe2 N11 O12 108.3(10) . . . . ?
B4 O11 N12 C63 -160.7(11) . . . . ?
B4 O11 N12 Fe2 15.8(14) . . . . ?
N11 Fe2 N12 C63 -151.0(11) . . . . ?
N13 Fe2 N12 C63 123.5(11) . . . . ?
N8 Fe2 N12 C63 -3.0(11) . . . . ?
N10 Fe2 N12 C63 -79.2(12) . . . . ?
N9 Fe2 N12 C63 63.4(13) . . . . ?
N11 Fe2 N12 O11 32.6(10) . . . . ?
N13 Fe2 N12 O11 -52.8(10) . . . . ?
N8 Fe2 N12 O11 -179.3(11) . . . . ?
N10 Fe2 N12 O11 104.4(10) . . . . ?
N9 Fe2 N12 O11 -112.9(10) . . . . ?
B4 O10 N13 C55 -165.4(9) . . . . ?
B4 O10 N13 Fe2 9.8(13) . . . . ?
N11 Fe2 N13 C55 126.6(9) . . . . ?
N8 Fe2 N13 C55 -75.3(9) . . . . ?
N12 Fe2 N13 C55 -145.6(9) . . . . ?
N10 Fe2 N13 C55 65.2(10) . . . . ?
N9 Fe2 N13 C55 0.3(8) . . . . ?
N11 Fe2 N13 O10 -48.3(9) . . . . ?
N8 Fe2 N13 O10 109.8(9) . . . . ?
N12 Fe2 N13 O10 39.5(9) . . . . ?
N10 Fe2 N13 O10 -109.7(9) . . . . ?
N9 Fe2 N13 O10 -174.6(10) . . . . ?
B5 O13 N16 C93 -158.2(8) . . . . ?
B5 O13 N16 Fe3 11.1(10) . . . . ?
B5 O14 N17 C85 -158.2(6) . . . . ?
B5 O14 N17 Fe3 14.5(7) . . . . ?
N20 Fe3 N17 C85 0.7(6) . . . . ?
N21 Fe3 N17 C85 63.9(9) . . . . ?
N18 Fe3 N17 C85 122.0(6) . . . . ?
N16 Fe3 N17 C85 -152.5(6) . . . . ?
N19 Fe3 N17 C85 -79.0(6) . . . . ?
N20 Fe3 N17 O14 -171.8(6) . . . . ?
N21 Fe3 N17 O14 -108.7(7) . . . . ?
N18 Fe3 N17 O14 -50.5(6) . . . . ?
N16 Fe3 N17 O14 34.9(6) . . . . ?
N19 Fe3 N17 O14 108.5(6) . . . . ?
B5 O15 N18 C87 -147.8(6) . . . . ?
B5 O15 N18 Fe3 19.1(8) . . . . ?
B6 O16 N19 C92 -151.4(8) . . . . ?
B6 O16 N19 Fe3 11.6(9) . . . . ?
B6 O18 N20 C80 -155.2(7) . . . . ?
B6 O18 N20 Fe3 11.7(9) . . . . ?
N17 Fe3 N20 C80 -3.9(6) . . . . ?
N21 Fe3 N20 C80 -158.1(6) . . . . ?
N18 Fe3 N20 C80 -83.0(7) . . . . ?
N16 Fe3 N20 C80 58.8(8) . . . . ?
N19 Fe3 N20 C80 116.5(6) . . . . ?
N17 Fe3 N20 O18 -170.4(6) . . . . ?
N21 Fe3 N20 O18 35.4(6) . . . . ?
N18 Fe3 N20 O18 110.5(6) . . . . ?
N16 Fe3 N20 O18 -107.7(7) . . . . ?
N19 Fe3 N20 O18 -50.0(6) . . . . ?
B6 O17 N21 C86 -163.0(6) . . . . ?
B6 O17 N21 Fe3 12.1(7) . . . . ?
N20 Fe3 N21 C86 125.8(5) . . . . ?
N17 Fe3 N21 C86 64.4(9) . . . . ?
N18 Fe3 N21 C86 4.6(5) . . . . ?
N16 Fe3 N21 C86 -74.0(6) . . . . ?
N19 Fe3 N21 C86 -147.6(6) . . . . ?
N20 Fe3 N21 O17 -49.2(5) . . . . ?
N17 Fe3 N21 O17 -110.5(6) . . . . ?
N18 Fe3 N21 O17 -170.4(5) . . . . ?
N16 Fe3 N21 O17 111.0(5) . . . . ?
N19 Fe3 N21 O17 37.4(5) . . . . ?
C6 C1 C2 C3 1.8(13) . . . . ?
C7 C1 C2 C3 -173.9(8) . . . . ?
C1 C2 C3 C4 -1.3(13) . . . . ?
C1 C2 C3 C13 178.4(8) . . . . ?
C2 C3 C4 C5 1.6(14) . . . . ?
C13 C3 C4 C5 -178.1(8) . . . . ?
C3 C4 C5 C6 -2.5(14) . . . . ?
C3 C4 C5 C19 -177.0(8) . . . . ?
C2 C1 C6 C5 -2.8(14) . . . . ?
C7 C1 C6 C5 172.8(8) . . . . ?
C4 C5 C6 C1 3.2(14) . . . . ?
C19 C5 C6 C1 177.6(9) . . . . ?
C6 C1 C7 C12 -139.2(9) . . . . ?
C2 C1 C7 C12 36.3(13) . . . . ?
C6 C1 C7 C8 45.3(13) . . . . ?
C2 C1 C7 C8 -139.2(8) . . . . ?
C12 C7 C8 C9 3.1(13) . . . . ?
C1 C7 C8 C9 178.7(8) . . . . ?
C7 C8 C9 C10 -1.1(14) . . . . ?
C8 C9 C10 C11 -0.2(13) . . . . ?
C8 C9 C10 B1 -179.1(8) . . . . ?
C9 C10 C11 C12 -0.7(12) . . . . ?
B1 C10 C11 C12 178.3(8) . . . . ?
C10 C11 C12 C7 3.0(14) . . . . ?
C8 C7 C12 C11 -4.1(14) . . . . ?
C1 C7 C12 C11 -179.7(8) . . . . ?
C2 C3 C13 C14 40.8(13) . . . . ?
C4 C3 C13 C14 -139.5(9) . . . . ?
C2 C3 C13 C18 -134.1(9) . . . . ?
C4 C3 C13 C18 45.5(13) . . . . ?
C18 C13 C14 C15 1.2(13) . . . . ?
C3 C13 C14 C15 -173.6(8) . . . . ?
C13 C14 C15 C16 0.2(13) . . . . ?
C14 C15 C16 C17 -2.2(13) . . . . ?
C14 C15 C16 B3 176.7(8) . . . . ?
C15 C16 C17 C18 2.9(14) . . . . ?
B3 C16 C17 C18 -176.1(8) . . . . ?
C14 C13 C18 C17 -0.5(13) . . . . ?
C3 C13 C18 C17 174.6(8) . . . . ?
C16 C17 C18 C13 -1.6(14) . . . . ?
C6 C5 C19 C20 162.2(11) . . . . ?
C4 C5 C19 C20 -23.5(17) . . . . ?
C6 C5 C19 C24 -17.5(16) . . . . ?
C4 C5 C19 C24 156.7(10) . . . . ?
C24 C19 C20 C21 1.5(18) . . . . ?
C5 C19 C20 C21 -178.3(11) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C23 -1.2(19) . . . . ?
C20 C21 C22 B5 179.5(11) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
B5 C22 C23 C24 178.2(11) . . . . ?
C20 C19 C24 C23 -3.8(19) . . . . ?
C5 C19 C24 C23 176.0(11) . . . . ?
C22 C23 C24 C19 4(2) . . . . ?
O3 N3 C25 C26 176.7(7) . . . . ?
Fe1 N3 C25 C26 10.1(10) . . . . ?
O3 N3 C25 C30 -2.7(12) . . . . ?
Fe1 N3 C25 C30 -169.3(7) . . . . ?
O6 N4 C26 C25 176.5(7) . . . . ?
Fe1 N4 C26 C25 6.8(10) . . . . ?
O6 N4 C26 C27 -8.1(13) . . . . ?
Fe1 N4 C26 C27 -177.7(6) . . . . ?
N3 C25 C26 N4 -10.5(11) . . . . ?
C30 C25 C26 N4 169.0(8) . . . . ?
N3 C25 C26 C27 174.0(8) . . . . ?
C30 C25 C26 C27 -6.5(15) . . . . ?
N4 C26 C27 C28 175.2(8) . . . . ?
C25 C26 C27 C28 -9.9(13) . . . . ?
C26 C27 C28 C29 40.9(11) . . . . ?
C27 C28 C29 C30 -60.4(12) . . . . ?
C28 C29 C30 C25 41.6(12) . . . . ?
N3 C25 C30 C29 171.2(8) . . . . ?
C26 C25 C30 C29 -8.1(13) . . . . ?
O5 N5 C31 C36 175.4(6) . . . . ?
Fe1 N5 C31 C36 4.0(9) . . . . ?
O5 N5 C31 C32 -5.7(11) . . . . ?
Fe1 N5 C31 C32 -177.1(6) . . . . ?
N5 C31 C32 C33 173.9(8) . . . . ?
C36 C31 C32 C33 -7.3(11) . . . . ?
C31 C32 C33 C34 43.0(10) . . . . ?
C32 C33 C34 C35 -68.6(9) . . . . ?
C33 C34 C35 C36 50.7(8) . . . . ?
O1 N1 C36 C31 175.1(6) . . . . ?
Fe1 N1 C36 C31 9.4(8) . . . . ?
O1 N1 C36 C35 -3.7(10) . . . . ?
Fe1 N1 C36 C35 -169.3(6) . . . . ?
N5 C31 C36 N1 -8.2(9) . . . . ?
C32 C31 C36 N1 172.9(7) . . . . ?
N5 C31 C36 C35 170.6(7) . . . . ?
C32 C31 C36 C35 -8.3(12) . . . . ?
C34 C35 C36 N1 164.5(7) . . . . ?
C34 C35 C36 C31 -14.0(10) . . . . ?
O4 N6 C37 C38 -4.1(11) . . . . ?
Fe1 N6 C37 C38 -168.0(6) . . . . ?
O4 N6 C37 C44 174.9(5) . . . . ?
Fe1 N6 C37 C44 11.1(9) . . . . ?
N6 C37 C38 C39 -162.7(11) . . . . ?
C44 C37 C38 C39 18.4(13) . . . . ?
N6 C37 C38 C41 167.1(10) . . . . ?
C44 C37 C38 C41 -11.8(13) . . . . ?
C37 C38 C39 C40 -49.4(19) . . . . ?
C38 C39 C40 C43 71(2) . . . . ?
C37 C38 C41 C42 44.9(19) . . . . ?
C38 C41 C42 C43 -59(2) . . . . ?
C41 C42 C43 C44 38.0(18) . . . . ?
C39 C40 C43 C44 -55.9(16) . . . . ?
O2 N2 C44 C37 174.2(5) . . . . ?
Fe1 N2 C44 C37 0.9(8) . . . . ?
O2 N2 C44 C43 -7.3(11) . . . . ?
Fe1 N2 C44 C43 179.4(6) . . . . ?
N6 C37 C44 N2 -7.4(9) . . . . ?
C38 C37 C44 N2 171.7(7) . . . . ?
N6 C37 C44 C43 174.1(7) . . . . ?
C38 C37 C44 C43 -6.8(12) . . . . ?
C42 C43 C44 N2 174.7(10) . . . . ?
C40 C43 C44 N2 -153.4(9) . . . . ?
C42 C43 C44 C37 -7.0(13) . . . . ?
C40 C43 C44 C37 24.9(11) . . . . ?
C47 N7 C46 C45 -4.9(18) . . . . ?
C49 C45 C46 N7 2.2(16) . . . . ?
B2 C45 C46 N7 -178.7(10) . . . . ?
C46 N7 C47 C48 5.2(17) . . . . ?
N7 C47 C48 C49 -3.0(18) . . . . ?
C47 C48 C49 C45 0.0(18) . . . . ?
C46 C45 C49 C48 0.4(16) . . . . ?
B2 C45 C49 C48 -178.7(10) . . . . ?
O9 N9 C50 C55 179.8(9) . . . . ?
Fe2 N9 C50 C55 8.4(13) . . . . ?
O9 N9 C50 C51 -4.5(17) . . . . ?
Fe2 N9 C50 C51 -175.9(8) . . . . ?
N9 C50 C51 C52 164.5(10) . . . . ?
C55 C50 C51 C52 -20.3(14) . . . . ?
C50 C51 C52 C53 51.2(12) . . . . ?
C51 C52 C53 C54 -65.8(11) . . . . ?
C52 C53 C54 C55 42.0(12) . . . . ?
O10 N13 C55 C50 179.3(8) . . . . ?
Fe2 N13 C55 C50 3.8(12) . . . . ?
O10 N13 C55 C54 -2.7(15) . . . . ?
Fe2 N13 C55 C54 -178.2(7) . . . . ?
N9 C50 C55 N13 -7.4(13) . . . . ?
C51 C50 C55 N13 176.7(9) . . . . ?
N9 C50 C55 C54 174.5(9) . . . . ?
C51 C50 C55 C54 -1.3(16) . . . . ?
C53 C54 C55 N13 172.7(10) . . . . ?
C53 C54 C55 C50 -9.5(14) . . . . ?
O8 N8 C56 C63 177.0(9) . . . . ?
Fe2 N8 C56 C63 -2.7(15) . . . . ?
O8 N8 C56 C57 -2.1(18) . . . . ?
Fe2 N8 C56 C57 178.2(9) . . . . ?
N8 C56 C57 C58 175.6(15) . . . . ?
C63 C56 C57 C58 -3(2) . . . . ?
N8 C56 C57 C60 -158.7(18) . . . . ?
C63 C56 C57 C60 22(2) . . . . ?
C56 C57 C58 C59 38(3) . . . . ?
C57 C58 C59 C62 -61(2) . . . . ?
C56 C57 C60 C61 -60(2) . . . . ?
C57 C60 C61 C62 84(3) . . . . ?
C60 C61 C62 C63 -64(2) . . . . ?
C58 C59 C62 C63 50(2) . . . . ?
O11 N12 C63 C56 179.0(10) . . . . ?
Fe2 N12 C63 C56 2.4(16) . . . . ?
O11 N12 C63 C62 7(2) . . . . ?
Fe2 N12 C63 C62 -169.7(11) . . . . ?
N8 C56 C63 N12 0.2(17) . . . . ?
C57 C56 C63 N12 179.4(11) . . . . ?
N8 C56 C63 C62 172.7(12) . . . . ?
C57 C56 C63 C62 -8.1(19) . . . . ?
C61 C62 C63 N12 -158.5(19) . . . . ?
C59 C62 C63 N12 155.1(15) . . . . ?
C61 C62 C63 C56 30(2) . . . . ?
C59 C62 C63 C56 -16.0(19) . . . . ?
O7 N10 C64 C65 178.3(9) . . . . ?
Fe2 N10 C64 C65 5.0(14) . . . . ?
O7 N10 C64 C69 0.0(18) . . . . ?
Fe2 N10 C64 C69 -173.3(9) . . . . ?
O12 N11 C65 C64 178.0(9) . . . . ?
Fe2 N11 C65 C64 -0.1(15) . . . . ?
O12 N11 C65 C66 -0.5(19) . . . . ?
Fe2 N11 C65 C66 -178.6(10) . . . . ?
N10 C64 C65 N11 -3.0(15) . . . . ?
C69 C64 C65 N11 175.3(11) . . . . ?
N10 C64 C65 C66 175.7(11) . . . . ?
C69 C64 C65 C66 -6.0(19) . . . . ?
N11 C65 C66 C67 173.6(13) . . . . ?
C64 C65 C66 C67 -4.8(18) . . . . ?
C65 C66 C67 C68 32(2) . . . . ?
C66 C67 C68 C69 -50(2) . . . . ?
N10 C64 C69 C68 168.9(12) . . . . ?
C65 C64 C69 C68 -9.2(18) . . . . ?
C67 C68 C69 C64 35.1(18) . . . . ?
C71 C70 C74 N14 0.0 . . . . ?
B4 C70 C74 N14 -179.8(9) . . . . ?
C70 C74 N14 C73 0.0 . . . . ?
C74 N14 C73 C72 0.0 . . . . ?
N14 C73 C72 C71 0.0 . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C74 C70 C71 C72 0.0 . . . . ?
B4 C70 C71 C72 179.8(10) . . . . ?
C79 C75 C76 C77 0.0 . . . . ?
B4 C75 C76 C77 -162.2(15) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 N15 0.0 . . . . ?
C77 C78 N15 C79 0.0 . . . . ?
C78 N15 C79 C75 0.0 . . . . ?
C76 C75 C79 N15 0.0 . . . . ?
B4 C75 C79 N15 160.6(17) . . . . ?
O18 N20 C80 C85 173.8(6) . . . . ?
Fe3 N20 C80 C85 6.0(9) . . . . ?
O18 N20 C80 C81 -4.5(11) . . . . ?
Fe3 N20 C80 C81 -172.3(6) . . . . ?
N20 C80 C81 C82 168.1(7) . . . . ?
C85 C80 C81 C82 -10.1(11) . . . . ?
C80 C81 C82 C83 46.5(9) . . . . ?
C81 C82 C83 C84 -65.9(10) . . . . ?
C82 C83 C84 C85 44.2(11) . . . . ?
O14 N17 C85 C80 175.4(6) . . . . ?
Fe3 N17 C85 C80 2.2(9) . . . . ?
O14 N17 C85 C84 -1.6(11) . . . . ?
Fe3 N17 C85 C84 -174.8(6) . . . . ?
N20 C80 C85 N17 -5.0(10) . . . . ?
C81 C80 C85 N17 173.4(7) . . . . ?
N20 C80 C85 C84 172.0(7) . . . . ?
C81 C80 C85 C84 -9.6(13) . . . . ?
C83 C84 C85 N17 168.3(8) . . . . ?
C83 C84 C85 C80 -8.3(12) . . . . ?
O17 N21 C86 C87 173.3(5) . . . . ?
Fe3 N21 C86 C87 -2.0(8) . . . . ?
O17 N21 C86 C91 -9.4(10) . . . . ?
Fe3 N21 C86 C91 175.2(5) . . . . ?
O15 N18 C87 C86 175.1(5) . . . . ?
Fe3 N18 C87 C86 7.4(8) . . . . ?
O15 N18 C87 C88 -1.1(10) . . . . ?
Fe3 N18 C87 C88 -168.8(5) . . . . ?
N21 C86 C87 N18 -3.4(8) . . . . ?
C91 C86 C87 N18 179.4(6) . . . . ?
N21 C86 C87 C88 173.0(6) . . . . ?
C91 C86 C87 C88 -4.2(10) . . . . ?
N18 C87 C88 C89 162.6(7) . . . . ?
C86 C87 C88 C89 -13.3(10) . . . . ?
C87 C88 C89 C90 43.7(10) . . . . ?
C88 C89 C90 C91 -58.1(12) . . . . ?
N21 C86 C91 C90 176.0(7) . . . . ?
C87 C86 C91 C90 -7.2(10) . . . . ?
C89 C90 C91 C86 37.8(11) . . . . ?
O16 N19 C92 C93 177.0(7) . . . . ?
Fe3 N19 C92 C93 13.0(11) . . . . ?
O16 N19 C92 C97 -2.5(14) . . . . ?
Fe3 N19 C92 C97 -166.4(7) . . . . ?
O13 N16 C93 C92 178.4(7) . . . . ?
Fe3 N16 C93 C92 8.7(10) . . . . ?
O13 N16 C93 C94 -5.9(13) . . . . ?
Fe3 N16 C93 C94 -175.6(7) . . . . ?
N19 C92 C93 N16 -13.5(12) . . . . ?
C97 C92 C93 N16 165.9(8) . . . . ?
N19 C92 C93 C94 170.7(8) . . . . ?
C97 C92 C93 C94 -9.8(14) . . . . ?
N16 C93 C94 C95 176.5(8) . . . . ?
C92 C93 C94 C95 -8.3(13) . . . . ?
C93 C94 C95 C96 44.8(11) . . . . ?
C94 C95 C96 C97 -67.9(11) . . . . ?
N19 C92 C97 C96 169.3(9) . . . . ?
C93 C92 C97 C96 -10.1(13) . . . . ?
C95 C96 C97 C92 48.1(11) . . . . ?
C102 C98 C99 C100 -1.1(18) . . . . ?
B6 C98 C99 C100 179.3(11) . . . . ?
C98 C99 C100 C101 2(2) . . . . ?
C99 C100 C101 N22 -2(2) . . . . ?
C102 N22 C101 C100 1(2) . . . . ?
C99 C98 C102 N22 -0.5(16) . . . . ?
B6 C98 C102 N22 179.1(9) . . . . ?
C101 N22 C102 C98 0.6(17) . . . . ?
N2 O2 B1 O1 54.5(7) . . . . ?
N2 O2 B1 O3 -65.7(6) . . . . ?
N2 O2 B1 C10 176.1(5) . . . . ?
N1 O1 B1 O2 -65.7(8) . . . . ?
N1 O1 B1 O3 54.3(8) . . . . ?
N1 O1 B1 C10 172.8(6) . . . . ?
N3 O3 B1 O2 53.5(7) . . . . ?
N3 O3 B1 O1 -67.6(8) . . . . ?
N3 O3 B1 C10 172.7(6) . . . . ?
C11 C10 B1 O2 73.6(9) . . . . ?
C9 C10 B1 O2 -107.5(9) . . . . ?
C11 C10 B1 O1 -164.3(7) . . . . ?
C9 C10 B1 O1 14.6(11) . . . . ?
C11 C10 B1 O3 -45.2(10) . . . . ?
C9 C10 B1 O3 133.8(8) . . . . ?
N5 O5 B2 O4 55.0(7) . . . . ?
N5 O5 B2 O6 -67.9(7) . . . . ?
N5 O5 B2 C45 173.3(6) . . . . ?
N6 O4 B2 O5 -67.9(7) . . . . ?
N6 O4 B2 O6 55.4(8) . . . . ?
N6 O4 B2 C45 174.0(6) . . . . ?
N4 O6 B2 O5 55.5(8) . . . . ?
N4 O6 B2 O4 -68.0(8) . . . . ?
N4 O6 B2 C45 173.8(7) . . . . ?
C46 C45 B2 O5 -41.2(11) . . . . ?
C49 C45 B2 O5 137.8(9) . . . . ?
C46 C45 B2 O4 79.1(11) . . . . ?
C49 C45 B2 O4 -101.9(10) . . . . ?
C46 C45 B2 O6 -161.5(9) . . . . ?
C49 C45 B2 O6 17.5(13) . . . . ?
N10 O7 B3 O8 -67.6(11) . . . . ?
N10 O7 B3 O9 52.8(11) . . . . ?
N10 O7 B3 C16 168.5(8) . . . . ?
N8 O8 B3 O7 54.4(11) . . . . ?
N8 O8 B3 O9 -66.1(10) . . . . ?
N8 O8 B3 C16 175.9(8) . . . . ?
N9 O9 B3 O7 -65.8(10) . . . . ?
N9 O9 B3 O8 55.0(10) . . . . ?
N9 O9 B3 C16 176.9(8) . . . . ?
C17 C16 B3 O7 -57.0(12) . . . . ?
C15 C16 B3 O7 124.1(9) . . . . ?
C17 C16 B3 O8 -179.3(8) . . . . ?
C15 C16 B3 O8 1.8(13) . . . . ?
C17 C16 B3 O9 60.9(10) . . . . ?
C15 C16 B3 O9 -118.0(9) . . . . ?
N13 O10 B4 O12 55.4(11) . . . . ?
N13 O10 B4 O11 -67.7(11) . . . . ?
N13 O10 B4 C75 179.9(11) . . . . ?
N13 O10 B4 C70 168.4(8) . . . . ?
N11 O12 B4 O10 -65.3(12) . . . . ?
N11 O12 B4 O11 58.6(12) . . . . ?
N11 O12 B4 C75 163.4(11) . . . . ?
N11 O12 B4 C70 -179.6(9) . . . . ?
N12 O11 B4 O10 54.0(12) . . . . ?
N12 O11 B4 O12 -70.8(12) . . . . ?
N12 O11 B4 C75 178.9(10) . . . . ?
N12 O11 B4 C70 173.3(9) . . . . ?
C76 C75 B4 O10 21.9(16) . . . . ?
C79 C75 B4 O10 -139.7(11) . . . . ?
C76 C75 B4 O12 149.4(10) . . . . ?
C79 C75 B4 O12 -12.1(17) . . . . ?
C76 C75 B4 O11 -97.4(11) . . . . ?
C79 C75 B4 O11 101.0(12) . . . . ?
C74 C70 B4 O10 119.1(9) . . . . ?
C71 C70 B4 O10 -60.7(11) . . . . ?
C74 C70 B4 O12 -122.2(9) . . . . ?
C71 C70 B4 O12 58.0(12) . . . . ?
C74 C70 B4 O11 -3.1(12) . . . . ?
C71 C70 B4 O11 177.1(8) . . . . ?
N18 O15 B5 O13 48.1(9) . . . . ?
N18 O15 B5 O14 -71.7(7) . . . . ?
N18 O15 B5 C22 170.3(6) . . . . ?
N16 O13 B5 O15 -65.2(9) . . . . ?
N16 O13 B5 O14 55.3(9) . . . . ?
N16 O13 B5 C22 171.4(7) . . . . ?
N17 O14 B5 O15 53.6(7) . . . . ?
N17 O14 B5 O13 -68.8(7) . . . . ?
N17 O14 B5 C22 174.1(5) . . . . ?
C21 C22 B5 O15 48.9(14) . . . . ?
C23 C22 B5 O15 -130.4(11) . . . . ?
C21 C22 B5 O13 173.1(10) . . . . ?
C23 C22 B5 O13 -6.2(14) . . . . ?
C21 C22 B5 O14 -70.3(12) . . . . ?
C23 C22 B5 O14 110.3(11) . . . . ?
N20 O18 B6 O17 -65.7(8) . . . . ?
N20 O18 B6 O16 54.4(9) . . . . ?
N20 O18 B6 C98 172.5(6) . . . . ?
N21 O17 B6 O18 52.4(8) . . . . ?
N21 O17 B6 O16 -68.6(7) . . . . ?
N21 O17 B6 C98 173.1(5) . . . . ?
N19 O16 B6 O18 -66.5(9) . . . . ?
N19 O16 B6 O17 55.3(8) . . . . ?
N19 O16 B6 C98 175.0(7) . . . . ?
C102 C98 B6 O18 -163.1(8) . . . . ?
C99 C98 B6 O18 16.5(13) . . . . ?
C102 C98 B6 O17 74.7(10) . . . . ?
C99 C98 B6 O17 -105.7(11) . . . . ?
C102 C98 B6 O16 -43.7(12) . . . . ?
C99 C98 B6 O16 135.9(10) . . . . ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.062





_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1849686'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H87 B6 Fe3 N21 O18'
_chemical_formula_sum            'C75 H87 B6 Fe3 N21 O18'
_chemical_formula_weight         1803.06

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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   35.551(3)
_cell_length_b                   9.2730(6)
_cell_length_c                   29.6345(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9769.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.00(10)
_cell_measurement_reflns_used    6517
_cell_measurement_theta_min      4.7390
_cell_measurement_theta_max      73.6320

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.448
_exptl_crystal_size_min          0.192
_exptl_absorpt_coefficient_mu    4.101
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 9 0.2573
23 0 3 0.0970
14 -3 12 0.1991
-23 0 0 0.0968
14 3 13 0.2516
-19 1 -10 0.1598
-1 1 19 0.2970
23 0 0 0.0951
22 2 3 0.1197
-20 -3 -4 0.2137
11 -5 -8 0.2879
22 -2 -3 0.1538
22 1 -6 0.1083
21 0 -8 0.1366
19 -2 -9 0.1806
-20 -1 9 0.1573
-15 2 13 0.2420
8 5 5 0.2271
17 2 -12 0.1558
0 -3 17 0.2396
0 -5 11 0.2619
-1 -6 -2 0.2910
13 -2 -15 0.2485
19 -2 10 0.1673
-17 -2 11 0.1814
-11 -5 9 0.2302
-16 -2 -13 0.2483
15 -4 3 0.2564
1 6 -6 0.1809
-23 1 -3 0.0904
-22 0 6 0.1246
19 -1 11 0.1839
-11 -3 14 0.2145
-1 2 -18 0.1962

_diffrn_ambient_temperature      140.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1333
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -14.00   1.00   10.00    --  -42.01 -57.00  90.00   96
  2  ω   -115.00 -30.00   1.00   10.00    --  -42.01 -37.00-120.00   85
  3  ω   -116.00 -18.00   1.00   10.00    --  -42.01 -37.00 -30.00   98
  4  ω    -63.00  -2.00   1.00   10.00    --  -42.01  57.00-120.00   61
  5  ω      9.00  37.00   1.00   10.00    --   42.01  77.00  90.00   28
  6  ω     35.00  98.00   1.00   10.00    --   42.01-125.00 -30.00   63
  7  ω    106.00 169.00   1.00   40.00    --  110.51 125.00-120.00   63
  8  ω     51.00 119.00   1.00   40.00    --  110.51-125.00 -60.00   68
  9  ω     45.00 132.00   1.00   40.00    --  110.51 -61.00 -90.00   87
 10  ω     28.00  54.00   1.00   40.00    --  110.51 -94.00 -60.00   26
 11  ω     77.00 108.00   1.00   40.00    --  110.51 -94.00 -60.00   31
 12  ω    101.00 148.00   1.00   40.00    --  110.51 126.00 -84.00   47
 13  ω     92.00 177.00   1.00   40.00    --  110.51  45.00   0.00   85
 14  ω     41.00  66.00   1.00   40.00    --  110.51 -45.00 120.00   25
 15  ω     40.00  99.00   1.00   40.00    --  110.51-125.00-120.00   59
 16  ω     67.00  96.00   1.00   40.00    --  110.51 -94.00  30.00   29
 17  ω     90.00 115.00   1.00   40.00    --  110.51 -45.00 120.00   25
 18  ω     46.00 121.00   1.00   40.00    --  110.51 -30.00 -30.00   75
 19  ω     64.00 122.00   1.00   40.00    --  110.51-125.00 120.00   58
 20  ω     31.00 162.00   1.00   40.00    --  110.51 -15.00-180.00  131
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            62177
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.884
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_full        65.086
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             16099
_reflns_number_gt                10367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    0.936

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1529P)²+78.9497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.484(18)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         16099
_refine_ls_number_parameters     1061
_refine_ls_number_restraints     3070
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.1235
_refine_ls_wR_factor_ref         0.3566
_refine_ls_wR_factor_gt          0.3170
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.33484(7) 0.8537(3) 0.53444(16) 0.0409(6) Uani 1 1 d . . . . .
Fe2 Fe 0.59011(12) 1.0044(3) 0.36272(12) 0.0439(9) Uani 1 1 d . . . . .
Fe3 Fe 0.59010(9) 1.0061(4) 0.70598(12) 0.0413(8) Uani 1 1 d . . . . .
O1 O 0.4066(4) 0.8701(16) 0.4857(5) 0.053(2) Uani 1 1 d . U . . .
O2 O 0.3966(4) 1.0492(13) 0.5250(5) 0.053(2) Uani 1 1 d . U . . .
O3 O 0.4104(4) 0.8032(15) 0.5645(5) 0.053(2) Uani 1 1 d . U . . .
O4 O 0.2676(5) 0.7529(16) 0.4916(5) 0.055(2) Uani 1 1 d . U . . .
O5 O 0.2569(4) 0.9508(15) 0.5477(5) 0.057(3) Uani 1 1 d . U . . .
O6 O 0.2692(5) 0.7092(16) 0.5718(5) 0.056(3) Uani 1 1 d . U . . .
O7 O 0.5185(5) 0.9789(13) 0.4097(5) 0.043(2) Uani 1 1 d . U . . .
O8 O 0.5623(5) 1.1681(14) 0.4410(5) 0.045(2) Uani 1 1 d . U . . .
O9 O 0.5719(5) 0.9071(15) 0.4525(5) 0.044(2) Uani 1 1 d . U . . .
O10 O 0.6049(5) 0.8848(13) 0.2723(5) 0.043(2) Uani 1 1 d . U . . .
O11 O 0.6209(5) 1.1446(13) 0.2853(4) 0.041(2) Uani 1 1 d . U . . .
O12 O 0.6618(5) 0.9630(13) 0.3173(5) 0.042(2) Uani 1 1 d . U . . .
O13 O 0.5736(5) 0.9025(17) 0.6152(5) 0.050(2) Uani 1 1 d . U . . .
O14 O 0.5625(5) 1.1536(17) 0.6285(6) 0.053(3) Uani 1 1 d . U . . .
O15 O 0.5181(5) 0.9970(17) 0.6604(5) 0.050(2) Uani 1 1 d . U . . .
O16 O 0.6606(4) 0.9398(16) 0.7524(5) 0.045(2) Uani 1 1 d . U . . .
O17 O 0.6220(4) 1.1317(16) 0.7889(5) 0.046(2) Uani 1 1 d . U . . .
O18 O 0.6052(5) 0.8769(17) 0.7922(5) 0.052(2) Uani 1 1 d . U . . .
N1 N 0.3710(6) 0.830(2) 0.4858(6) 0.053(3) Uani 1 1 d . U . . .
N2 N 0.3065(6) 0.746(2) 0.4905(6) 0.050(3) Uani 1 1 d . U . . .
N3 N 0.3591(4) 1.0353(15) 0.5310(8) 0.050(2) Uani 1 1 d . U . . .
N4 N 0.2927(4) 0.9795(16) 0.5431(7) 0.055(3) Uani 1 1 d . U . . .
N5 N 0.3725(5) 0.7807(19) 0.5692(6) 0.051(3) Uani 1 1 d . U . . .
N6 N 0.3063(6) 0.759(2) 0.5769(7) 0.053(3) Uani 1 1 d . U . . .
N8 N 0.5395(6) 0.9686(16) 0.3687(6) 0.045(2) Uani 1 1 d . U . . .
N9 N 0.5796(6) 0.8918(16) 0.3092(6) 0.040(2) Uani 1 1 d . U . . .
N10 N 0.5805(6) 1.1684(18) 0.4007(6) 0.044(3) Uani 1 1 d . U . . .
N11 N 0.6049(6) 1.1516(15) 0.3225(6) 0.041(2) Uani 1 1 d . U . . .
N12 N 0.5975(6) 0.9070(18) 0.4172(6) 0.043(2) Uani 1 1 d . U . . .
N13 N 0.6409(6) 0.9483(17) 0.3588(6) 0.042(2) Uani 1 1 d . U . . .
N15 N 0.5984(6) 0.904(2) 0.6502(6) 0.046(3) Uani 1 1 d . U . . .
N16 N 0.6412(5) 0.9352(19) 0.7152(6) 0.043(2) Uani 1 1 d . U . . .
N17 N 0.5820(6) 1.170(2) 0.6695(7) 0.049(3) Uani 1 1 d . U . . .
N18 N 0.6035(6) 1.1652(19) 0.7442(7) 0.046(3) Uani 1 1 d . U . . .
N19 N 0.5369(5) 0.9560(19) 0.6971(7) 0.046(3) Uani 1 1 d . U . . .
N20 N 0.5806(6) 0.902(2) 0.7599(7) 0.049(3) Uani 1 1 d . U . . .
C4 C 0.5377(2) 1.0402(12) 0.5334(6) 0.049(2) Uani 1 1 d G U . . .
H4 H 0.563503 1.067045 0.533510 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5196(4) 1.0123(15) 0.4928(5) 0.046(2) Uani 1 1 d G U . . .
C2 C 0.4818(4) 0.9729(15) 0.4926(5) 0.047(3) Uani 1 1 d G U . . .
H2 H 0.469416 0.953893 0.464869 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4623(2) 0.9615(12) 0.5331(6) 0.049(2) Uani 1 1 d G U . . .
C6 C 0.4804(4) 0.9893(16) 0.5737(5) 0.051(3) Uani 1 1 d G U . . .
H6 H 0.467051 0.981485 0.601333 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5182(4) 1.0287(16) 0.5738(5) 0.050(2) Uani 1 1 d G U . . .
C7 C 0.3627(7) 0.732(3) 0.4515(7) 0.055(3) Uani 1 1 d D U . . .
C8 C 0.3889(7) 0.686(2) 0.4146(7) 0.062(3) Uani 1 1 d D U . . .
H8A H 0.413093 0.653644 0.427705 0.075 Uiso 1 1 calc R U . . .
H8B H 0.393949 0.767676 0.394064 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3710(6) 0.563(2) 0.3886(9) 0.066(3) Uani 1 1 d D U . . .
H9A H 0.373966 0.586443 0.356186 0.079 Uiso 1 1 calc R U . . .
H9B H 0.386491 0.476583 0.394449 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3326(6) 0.522(2) 0.3952(8) 0.065(3) Uani 1 1 d D U . . .
H10A H 0.332856 0.434089 0.413965 0.078 Uiso 1 1 calc R U . . .
H10B H 0.322743 0.493787 0.365234 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3042(7) 0.622(2) 0.4156(7) 0.058(3) Uani 1 1 d D U . . .
H11A H 0.295426 0.692751 0.392861 0.070 Uiso 1 1 calc R U . . .
H11B H 0.282140 0.566750 0.426459 0.070 Uiso 1 1 calc R U . . .
C12 C 0.3225(8) 0.699(3) 0.4543(8) 0.054(3) Uani 1 1 d D U . . .
C13 C 0.3384(5) 1.1515(17) 0.5358(12) 0.054(2) Uani 1 1 d D U . . .
C14 C 0.3542(5) 1.3002(15) 0.5326(12) 0.058(3) Uani 1 1 d D U . . .
H14A H 0.373901 1.312593 0.555857 0.070 Uiso 1 1 calc R U . . .
H14B H 0.366029 1.313253 0.502652 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3250(5) 1.4102(18) 0.5389(10) 0.061(3) Uani 1 1 d D U . . .
H15A H 0.334527 1.477189 0.562334 0.073 Uiso 1 1 calc R U . . .
H15B H 0.323800 1.465938 0.510478 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2862(5) 1.376(2) 0.5512(8) 0.063(3) Uani 1 1 d D U . . .
H16A H 0.269901 1.455637 0.540825 0.075 Uiso 1 1 calc R U . . .
H16B H 0.284545 1.372379 0.584544 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2709(5) 1.2381(16) 0.5329(11) 0.058(3) Uani 1 1 d D U . . .
H17A H 0.263958 1.251702 0.500848 0.069 Uiso 1 1 calc R U . . .
H17B H 0.247938 1.211429 0.549769 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2993(5) 1.1180(17) 0.5366(11) 0.055(2) Uani 1 1 d D U . . .
C19 C 0.3611(7) 0.721(2) 0.6099(7) 0.052(3) Uani 1 1 d D U . . .
C20 C 0.3888(6) 0.673(2) 0.6446(6) 0.056(3) Uani 1 1 d D U . . .
H20A H 0.404176 0.756058 0.654352 0.067 Uiso 1 1 calc R U . . .
H20B H 0.405835 0.599945 0.631275 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3692(6) 0.609(2) 0.6846(7) 0.059(3) Uani 1 1 d D U . . .
H21A H 0.377824 0.507905 0.686563 0.070 Uiso 1 1 calc R U . . .
H21B H 0.379721 0.659091 0.711371 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3290(6) 0.606(3) 0.6911(7) 0.060(3) Uani 1 1 d D U . . .
H22A H 0.322014 0.687677 0.710845 0.072 Uiso 1 1 calc R U . . .
H22B H 0.322651 0.516023 0.707510 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3052(7) 0.613(2) 0.6492(6) 0.055(3) Uani 1 1 d D U . . .
H23A H 0.280315 0.654167 0.656982 0.066 Uiso 1 1 calc R U . . .
H23B H 0.300990 0.513786 0.637740 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3229(7) 0.703(3) 0.6123(7) 0.052(3) Uani 1 1 d D U . . .
C25 C 0.2074(3) 0.7512(15) 0.5370(7) 0.065(3) Uani 1 1 d G U . . .
C29 C 0.1820(4) 0.8489(13) 0.5187(6) 0.073(3) Uani 1 1 d G U . . .
H29 H 0.190752 0.937120 0.506209 0.088 Uiso 1 1 calc R U . . .
C28 C 0.1437(3) 0.8177(15) 0.5186(7) 0.078(4) Uani 1 1 d G U . . .
H28 H 0.126381 0.884461 0.506113 0.094 Uiso 1 1 calc R U . . .
C27 C 0.1309(3) 0.6886(16) 0.5369(7) 0.079(4) Uani 1 1 d G U . . .
H27 H 0.104786 0.667270 0.536854 0.095 Uiso 1 1 calc R U . . .
N7 N 0.1563(4) 0.5909(13) 0.5552(6) 0.079(3) Uani 1 1 d G U . . .
C26 C 0.1946(4) 0.6222(14) 0.5553(6) 0.072(3) Uani 1 1 d G U . . .
H26 H 0.211933 0.555394 0.567787 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5212(6) 0.882(2) 0.3397(8) 0.046(3) Uani 1 1 d D U . . .
C31 C 0.4835(6) 0.814(2) 0.3461(7) 0.052(3) Uani 1 1 d D U . . .
H31A H 0.463512 0.886907 0.341590 0.063 Uiso 1 1 calc R U . . .
H31B H 0.481279 0.775994 0.377221 0.063 Uiso 1 1 calc R U . . .
C32 C 0.4783(8) 0.691(2) 0.3124(6) 0.056(3) Uani 1 1 d D U . . .
H32A H 0.494291 0.608179 0.320959 0.067 Uiso 1 1 calc R U . . .
H32B H 0.451747 0.659274 0.312100 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4894(6) 0.746(2) 0.2667(7) 0.054(3) Uani 1 1 d D U . . .
H33A H 0.475414 0.836166 0.260010 0.065 Uiso 1 1 calc R U . . .
H33B H 0.482908 0.674085 0.243463 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5310(6) 0.776(2) 0.2654(7) 0.049(3) Uani 1 1 d D U . . .
H34A H 0.544384 0.682740 0.263405 0.059 Uiso 1 1 calc R U . . .
H34B H 0.536613 0.830483 0.237414 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5467(7) 0.8589(18) 0.3047(7) 0.043(2) Uani 1 1 d D U . . .
C36 C 0.5871(7) 1.2868(18) 0.3846(7) 0.046(3) Uani 1 1 d D U . . .
C37 C 0.5780(8) 1.4292(17) 0.4041(7) 0.050(3) Uani 1 1 d D U . . .
H37A H 0.595396 1.447368 0.429578 0.060 Uiso 1 1 calc R U . . .
H37B H 0.552213 1.425434 0.416506 0.060 Uiso 1 1 calc R U . . .
C38 C 0.5805(7) 1.5551(19) 0.3718(7) 0.052(3) Uani 1 1 d D U . . .
H38A H 0.559674 1.550884 0.349629 0.062 Uiso 1 1 calc R U . . .
H38B H 0.578655 1.647296 0.388519 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6178(6) 1.5450(17) 0.3481(7) 0.049(3) Uani 1 1 d D U . . .
H39A H 0.622464 1.635541 0.331338 0.059 Uiso 1 1 calc R U . . .
H39B H 0.637987 1.533522 0.370758 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6189(7) 1.4223(16) 0.3164(6) 0.047(3) Uani 1 1 d D U . . .
H40A H 0.645098 1.401351 0.307319 0.056 Uiso 1 1 calc R U . . .
H40B H 0.604051 1.444444 0.288942 0.056 Uiso 1 1 calc R U . . .
C41 C 0.6023(7) 1.2965(18) 0.3406(7) 0.043(2) Uani 1 1 d D U . . .
C42 C 0.6299(7) 0.860(2) 0.4289(7) 0.044(3) Uani 1 1 d D U . . .
C43 C 0.6433(6) 0.778(2) 0.4690(7) 0.050(3) Uani 1 1 d D U . . .
H43A H 0.622143 0.718288 0.480189 0.060 Uiso 1 1 calc R U . . .
H43B H 0.649453 0.848342 0.493051 0.060 Uiso 1 1 calc R U . . .
C44 C 0.6770(5) 0.681(2) 0.4625(7) 0.056(3) Uani 1 1 d D U . . .
H44A H 0.687640 0.654948 0.492262 0.067 Uiso 1 1 calc R U . . .
H44B H 0.668869 0.590359 0.447482 0.067 Uiso 1 1 calc R U . . .
C45 C 0.7068(6) 0.752(2) 0.4343(6) 0.053(3) Uani 1 1 d D U . . .
H45A H 0.727779 0.682855 0.430757 0.064 Uiso 1 1 calc R U . . .
H45B H 0.716697 0.834998 0.451809 0.064 Uiso 1 1 calc R U . . .
C46 C 0.6966(6) 0.807(2) 0.3880(6) 0.048(3) Uani 1 1 d D U . . .
H46A H 0.712492 0.890129 0.379662 0.058 Uiso 1 1 calc R U . . .
H46B H 0.700021 0.729883 0.365191 0.058 Uiso 1 1 calc R U . . .
C47 C 0.6564(6) 0.850(2) 0.3907(7) 0.044(2) Uani 1 1 d D U . . .
C48 C 0.6618(4) 0.9732(15) 0.2331(4) 0.051(3) Uani 1 1 d G U . . .
C52 C 0.7002(4) 1.0009(15) 0.2353(4) 0.055(3) Uani 1 1 d G U . . .
H52 H 0.711782 1.019715 0.263571 0.066 Uiso 1 1 calc R U . . .
C51 C 0.7217(4) 1.0009(15) 0.1961(5) 0.058(3) Uani 1 1 d G U . . .
H51 H 0.747902 1.019802 0.197561 0.069 Uiso 1 1 calc R U . . .
C50 C 0.7047(4) 0.9733(15) 0.1547(4) 0.061(3) Uani 1 1 d G U . . .
H50 H 0.719404 0.973351 0.127884 0.073 Uiso 1 1 calc R U . . .
N14 N 0.6664(5) 0.9457(15) 0.1525(4) 0.066(3) Uani 1 1 d G U . . .
C49 C 0.6449(4) 0.9456(16) 0.1917(5) 0.061(3) Uani 1 1 d G U . . .
H49 H 0.618664 0.926724 0.190226 0.074 Uiso 1 1 calc R U . . .
C53 C 0.6324(7) 0.850(2) 0.6446(6) 0.045(2) Uani 1 1 d D U . . .
C54 C 0.6423(5) 0.789(3) 0.5992(6) 0.048(3) Uani 1 1 d D U . . .
H54A H 0.629401 0.695599 0.594465 0.058 Uiso 1 1 calc R U . . .
H54B H 0.634626 0.856180 0.575027 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6841(5) 0.768(2) 0.5986(6) 0.051(3) Uani 1 1 d D U . . .
H55A H 0.696325 0.863346 0.595200 0.061 Uiso 1 1 calc R U . . .
H55B H 0.690854 0.709109 0.571984 0.061 Uiso 1 1 calc R U . . .
C56 C 0.6990(6) 0.696(2) 0.6402(6) 0.051(3) Uani 1 1 d D U . . .
H56A H 0.726281 0.678021 0.636793 0.061 Uiso 1 1 calc R U . . .
H56B H 0.686194 0.602705 0.644796 0.061 Uiso 1 1 calc R U . . .
C57 C 0.6921(6) 0.794(2) 0.6807(7) 0.048(3) Uani 1 1 d D U . . .
H57A H 0.692854 0.733660 0.708262 0.058 Uiso 1 1 calc R U . . .
H57B H 0.713297 0.863094 0.682703 0.058 Uiso 1 1 calc R U . . .
C58 C 0.6562(6) 0.878(2) 0.6811(7) 0.045(3) Uani 1 1 d D U . . .
C59 C 0.5869(7) 1.304(2) 0.6852(8) 0.047(3) Uani 1 1 d D U . . .
C60 C 0.5797(7) 1.4420(19) 0.6604(7) 0.050(3) Uani 1 1 d D U . . .
H60A H 0.554442 1.439790 0.646309 0.060 Uiso 1 1 calc R U . . .
H60B H 0.598697 1.455874 0.636441 0.060 Uiso 1 1 calc R U . . .
C61 C 0.5819(6) 1.563(2) 0.6944(8) 0.052(3) Uani 1 1 d D U . . .
H61A H 0.558629 1.562650 0.712654 0.063 Uiso 1 1 calc R U . . .
H61B H 0.583043 1.655550 0.677957 0.063 Uiso 1 1 calc R U . . .
C62 C 0.6152(6) 1.554(2) 0.7258(7) 0.051(3) Uani 1 1 d D U . . .
H62A H 0.615018 1.639291 0.745785 0.061 Uiso 1 1 calc R U . . .
H62B H 0.638568 1.557877 0.707581 0.061 Uiso 1 1 calc R U . . .
C63 C 0.6163(7) 1.4188(18) 0.7549(7) 0.048(3) Uani 1 1 d D U . . .
H63A H 0.642287 1.404948 0.765966 0.058 Uiso 1 1 calc R U . . .
H63B H 0.599952 1.434319 0.781489 0.058 Uiso 1 1 calc R U . . .
C64 C 0.6040(6) 1.284(2) 0.7316(8) 0.046(3) Uani 1 1 d D U . . .
C65 C 0.5229(6) 0.865(2) 0.7290(8) 0.051(3) Uani 1 1 d D U . . .
C66 C 0.4831(6) 0.819(2) 0.7269(8) 0.055(3) Uani 1 1 d D U . . .
H66A H 0.477244 0.782153 0.696330 0.066 Uiso 1 1 calc R U . . .
H66B H 0.466440 0.901447 0.733348 0.066 Uiso 1 1 calc R U . . .
C67 C 0.4767(8) 0.702(2) 0.7609(7) 0.060(3) Uani 1 1 d D U . . .
H67A H 0.487060 0.611060 0.748768 0.072 Uiso 1 1 calc R U . . .
H67B H 0.449262 0.688988 0.764584 0.072 Uiso 1 1 calc R U . . .
C68 C 0.4937(6) 0.728(3) 0.8068(7) 0.057(3) Uani 1 1 d D U . . .
H68A H 0.480320 0.810363 0.820789 0.069 Uiso 1 1 calc R U . . .
H68B H 0.488528 0.642112 0.825663 0.069 Uiso 1 1 calc R U . . .
C69 C 0.5351(6) 0.758(2) 0.8090(7) 0.053(3) Uani 1 1 d D U . . .
H69A H 0.540872 0.815257 0.836399 0.064 Uiso 1 1 calc R U . . .
H69B H 0.549236 0.666582 0.810551 0.064 Uiso 1 1 calc R U . . .
C70 C 0.5464(7) 0.841(2) 0.7678(7) 0.050(3) Uani 1 1 d D U . . .
C71 C 0.6609(4) 0.9898(16) 0.8370(4) 0.050(3) Uani 1 1 d G U . . .
C75 C 0.6484(3) 0.9188(16) 0.8755(5) 0.056(3) Uani 1 1 d G U . . .
H75 H 0.624012 0.877246 0.876123 0.067 Uiso 1 1 calc R U . . .
C74 C 0.6717(4) 0.9085(16) 0.9131(4) 0.059(3) Uani 1 1 d G U . . .
H74 H 0.663117 0.859989 0.939408 0.071 Uiso 1 1 calc R U . . .
C73 C 0.7074(4) 0.9693(16) 0.9122(4) 0.059(3) Uani 1 1 d G U . . .
H73 H 0.723278 0.962250 0.937900 0.070 Uiso 1 1 calc R U . . .
N21 N 0.7199(3) 1.0403(14) 0.8737(5) 0.055(3) Uani 1 1 d G U . . .
C72 C 0.6967(4) 1.0505(14) 0.8361(4) 0.051(3) Uani 1 1 d G U . . .
H72 H 0.705229 1.099028 0.809820 0.061 Uiso 1 1 calc R U . . .
B1 B 0.4183(6) 0.920(2) 0.5362(12) 0.050(2) Uani 1 1 d . U . . .
B2 B 0.2520(6) 0.791(2) 0.5297(11) 0.056(2) Uani 1 1 d . U . . .
B3 B 0.5434(8) 1.023(2) 0.4500(9) 0.044(2) Uani 1 1 d . U . . .
B4 B 0.6370(9) 0.988(2) 0.2807(8) 0.045(2) Uani 1 1 d . U . . .
B5 B 0.5437(9) 1.019(3) 0.6236(10) 0.052(2) Uani 1 1 d . U . . .
B6 B 0.6359(8) 0.986(3) 0.7942(9) 0.047(2) Uani 1 1 d . 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
Fe1 N5 1.819(17) . ?
Fe1 N6 1.84(2) . ?
Fe1 N3 1.895(14) . ?
Fe1 N4 1.918(15) . ?
Fe1 N2 1.93(2) . ?
Fe1 N1 1.945(19) . ?
Fe2 N8 1.84(2) . ?
Fe2 N12 1.869(18) . ?
Fe2 N13 1.88(2) . ?
Fe2 N11 1.887(17) . ?
Fe2 N10 1.922(18) . ?
Fe2 N9 1.934(17) . ?
Fe3 N17 1.89(2) . ?
Fe3 N20 1.90(2) . ?
Fe3 N18 1.919(19) . ?
Fe3 N15 1.930(19) . ?
Fe3 N16 1.950(18) . ?
Fe3 N19 1.965(18) . ?
O1 N1 1.32(2) . ?
O1 B1 1.62(4) . ?
O2 N3 1.352(19) . ?
O2 B1 1.46(2) . ?
O3 N5 1.37(2) . ?
O3 B1 1.40(3) . ?
O4 B2 1.31(3) . ?
O4 N2 1.39(3) . ?
O5 N4 1.30(2) . ?
O5 B2 1.58(3) . ?
O6 N6 1.41(3) . ?
O6 B2 1.58(3) . ?
O7 N8 1.43(2) . ?
O7 B3 1.54(3) . ?
O8 N10 1.36(2) . ?
O8 B3 1.52(3) . ?
O9 N12 1.38(2) . ?
O9 B3 1.48(3) . ?
O10 N9 1.42(2) . ?
O10 B4 1.51(3) . ?
O11 N11 1.24(2) . ?
O11 B4 1.57(3) . ?
O12 B4 1.42(3) . ?
O12 N13 1.44(2) . ?
O13 N15 1.36(2) . ?
O13 B5 1.53(3) . ?
O14 N17 1.41(3) . ?
O14 B5 1.43(3) . ?
O15 N19 1.33(2) . ?
O15 B5 1.44(3) . ?
O16 N16 1.30(2) . ?
O16 B6 1.58(3) . ?
O17 B6 1.45(3) . ?
O17 N18 1.51(2) . ?
O18 N20 1.32(3) . ?
O18 B6 1.49(3) . ?
N1 C7 1.39(3) . ?
N2 C12 1.29(3) . ?
N3 C13 1.31(2) . ?
N4 C18 1.32(2) . ?
N5 C19 1.39(3) . ?
N6 C24 1.31(3) . ?
N8 C30 1.34(3) . ?
N9 C35 1.22(3) . ?
N10 C36 1.22(3) . ?
N11 C41 1.45(2) . ?
N12 C42 1.28(3) . ?
N13 C47 1.42(3) . ?
N15 C53 1.32(3) . ?
N16 C58 1.26(3) . ?
N17 C59 1.34(3) . ?
N18 C64 1.17(3) . ?
N19 C65 1.36(3) . ?
N20 C70 1.36(3) . ?
C4 C3 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C3 C2 1.3900 . ?
C3 B3 1.53(3) . ?
C2 C1 1.3900 . ?
C2 H2 0.9500 . ?
C1 C6 1.3900 . ?
C1 B1 1.61(2) . ?
C6 C5 1.3900 . ?
C6 H6 0.9500 . ?
C5 B5 1.73(3) . ?
C7 C12 1.47(4) . ?
C7 C8 1.498(18) . ?
C8 C9 1.510(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.431(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.500(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.497(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C18 1.42(2) . ?
C13 C14 1.491(16) . ?
C14 C15 1.467(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.461(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.491(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.505(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C24 1.37(3) . ?
C19 C20 1.490(17) . ?
C20 C21 1.495(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.442(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.507(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.514(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 B2 1.64(2) . ?
C29 C28 1.3900 . ?
C29 H29 0.9500 . ?
C28 C27 1.3900 . ?
C28 H28 0.9500 . ?
C27 N7 1.3900 . ?
C27 H27 0.9500 . ?
N7 C26 1.3900 . ?
C26 H26 0.9500 . ?
C30 C35 1.39(3) . ?
C30 C31 1.496(18) . ?
C31 C32 1.523(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.501(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.503(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.503(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 C41 1.41(3) . ?
C36 C37 1.477(16) . ?
C37 C38 1.512(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.503(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.476(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.490(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 C47 1.48(3) . ?
C42 C43 1.486(17) . ?
C43 C44 1.514(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.504(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.508(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.488(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 B4 1.67(3) . ?
C52 C51 1.3900 . ?
C52 H52 0.9500 . ?
C51 C50 1.3900 . ?
C51 H51 0.9500 . ?
C50 N14 1.3900 . ?
C50 H50 0.9500 . ?
N14 C49 1.3900 . ?
C49 H49 0.9500 . ?
C53 C58 1.40(3) . ?
C53 C54 1.499(17) . ?
C54 C55 1.495(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.498(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.523(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.498(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C59 C60 1.495(17) . ?
C59 C64 1.51(3) . ?
C60 C61 1.507(17) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.508(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.520(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.490(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C65 C70 1.44(3) . ?
C65 C66 1.479(17) . ?
C66 C67 1.493(18) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.507(18) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.499(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.496(17) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C71 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 B6 1.55(3) . ?
C75 C74 1.3900 . ?
C75 H75 0.9500 . ?
C74 C73 1.3900 . ?
C74 H74 0.9500 . ?
C73 N21 1.3900 . ?
C73 H73 0.9500 . ?
N21 C72 1.3900 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Fe1 N6 80.9(9) . . ?
N5 Fe1 N3 91.5(8) . . ?
N6 Fe1 N3 135.4(10) . . ?
N5 Fe1 N4 136.5(9) . . ?
N6 Fe1 N4 76.5(8) . . ?
N3 Fe1 N4 79.8(7) . . ?
N5 Fe1 N2 125.0(8) . . ?
N6 Fe1 N2 85.8(6) . . ?
N3 Fe1 N2 131.6(9) . . ?
N4 Fe1 N2 89.9(8) . . ?
N5 Fe1 N1 83.8(8) . . ?
N6 Fe1 N1 144.8(9) . . ?
N3 Fe1 N1 76.2(8) . . ?
N4 Fe1 N1 133.3(8) . . ?
N2 Fe1 N1 77.5(9) . . ?
N8 Fe2 N12 88.2(8) . . ?
N8 Fe2 N13 153.5(7) . . ?
N12 Fe2 N13 77.5(8) . . ?
N8 Fe2 N11 117.6(8) . . ?
N12 Fe2 N11 148.9(8) . . ?
N13 Fe2 N11 83.9(8) . . ?
N8 Fe2 N10 85.0(8) . . ?
N12 Fe2 N10 84.4(8) . . ?
N13 Fe2 N10 115.2(8) . . ?
N11 Fe2 N10 81.2(7) . . ?
N8 Fe2 N9 78.0(8) . . ?
N12 Fe2 N9 118.3(7) . . ?
N13 Fe2 N9 89.1(8) . . ?
N11 Fe2 N9 85.8(7) . . ?
N10 Fe2 N9 150.7(8) . . ?
N17 Fe3 N20 150.0(9) . . ?
N17 Fe3 N18 75.9(8) . . ?
N20 Fe3 N18 86.6(8) . . ?
N17 Fe3 N15 85.9(8) . . ?
N20 Fe3 N15 119.8(8) . . ?
N18 Fe3 N15 147.8(8) . . ?
N17 Fe3 N16 119.6(9) . . ?
N20 Fe3 N16 82.8(8) . . ?
N18 Fe3 N16 86.9(8) . . ?
N15 Fe3 N16 79.2(8) . . ?
N17 Fe3 N19 88.1(9) . . ?
N20 Fe3 N19 79.7(9) . . ?
N18 Fe3 N19 120.0(8) . . ?
N15 Fe3 N19 85.2(8) . . ?
N16 Fe3 N19 146.6(8) . . ?
N1 O1 B1 109.1(15) . . ?
N3 O2 B1 114.4(14) . . ?
N5 O3 B1 112.1(14) . . ?
B2 O4 N2 117.2(18) . . ?
N4 O5 B2 105.3(14) . . ?
N6 O6 B2 106.7(15) . . ?
N8 O7 B3 112.2(18) . . ?
N10 O8 B3 111.5(15) . . ?
N12 O9 B3 114.4(16) . . ?
N9 O10 B4 108.8(15) . . ?
N11 O11 B4 107.1(15) . . ?
B4 O12 N13 110.3(18) . . ?
N15 O13 B5 108.7(17) . . ?
N17 O14 B5 114.4(18) . . ?
N19 O15 B5 110.0(19) . . ?
N16 O16 B6 112.1(17) . . ?
B6 O17 N18 115.7(16) . . ?
N20 O18 B6 113.4(19) . . ?
O1 N1 C7 112.7(17) . . ?
O1 N1 Fe1 127.0(13) . . ?
C7 N1 Fe1 118.5(16) . . ?
C12 N2 O4 118(2) . . ?
C12 N2 Fe1 120.5(18) . . ?
O4 N2 Fe1 118.7(14) . . ?
C13 N3 O2 119.3(14) . . ?
C13 N3 Fe1 117.9(12) . . ?
O2 N3 Fe1 122.7(10) . . ?
O5 N4 C18 112.8(14) . . ?
O5 N4 Fe1 130.6(12) . . ?
C18 N4 Fe1 115.7(13) . . ?
O3 N5 C19 115.8(16) . . ?
O3 N5 Fe1 127.4(12) . . ?
C19 N5 Fe1 115.4(15) . . ?
C24 N6 O6 112.1(18) . . ?
C24 N6 Fe1 119.2(18) . . ?
O6 N6 Fe1 127.0(14) . . ?
C30 N8 O7 109.3(18) . . ?
C30 N8 Fe2 121.4(16) . . ?
O7 N8 Fe2 125.5(14) . . ?
C35 N9 O10 120.8(18) . . ?
C35 N9 Fe2 114.2(16) . . ?
O10 N9 Fe2 122.4(13) . . ?
C36 N10 O8 115.9(18) . . ?
C36 N10 Fe2 116.7(16) . . ?
O8 N10 Fe2 126.7(13) . . ?
O11 N11 C41 113.9(15) . . ?
O11 N11 Fe2 130.6(12) . . ?
C41 N11 Fe2 114.8(13) . . ?
C42 N12 O9 112.8(17) . . ?
C42 N12 Fe2 121.8(16) . . ?
O9 N12 Fe2 124.0(14) . . ?
C47 N13 O12 115.2(17) . . ?
C47 N13 Fe2 120.5(14) . . ?
O12 N13 Fe2 121.4(12) . . ?
C53 N15 O13 119.7(18) . . ?
C53 N15 Fe3 115.7(15) . . ?
O13 N15 Fe3 123.9(15) . . ?
C58 N16 O16 117.8(18) . . ?
C58 N16 Fe3 115.1(15) . . ?
O16 N16 Fe3 127.1(14) . . ?
C59 N17 O14 117.6(18) . . ?
C59 N17 Fe3 122.0(16) . . ?
O14 N17 Fe3 119.0(14) . . ?
C64 N18 O17 117.9(19) . . ?
C64 N18 Fe3 123.0(18) . . ?
O17 N18 Fe3 117.9(12) . . ?
O15 N19 C65 124.0(18) . . ?
O15 N19 Fe3 121.7(15) . . ?
C65 N19 Fe3 114.0(15) . . ?
O18 N20 C70 113(2) . . ?
O18 N20 Fe3 125.7(15) . . ?
C70 N20 Fe3 121.0(17) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 B3 123.3(16) . . ?
C4 C3 B3 116.7(16) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 B1 116.5(17) . . ?
C2 C1 B1 123.5(17) . . ?
C1 C6 C5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 B5 119.7(15) . . ?
C4 C5 B5 118.3(15) . . ?
N1 C7 C12 107.5(18) . . ?
N1 C7 C8 126(2) . . ?
C12 C7 C8 126(2) . . ?
C7 C8 C9 109(2) . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 122(2) . . ?
C10 C9 H9A 106.8 . . ?
C8 C9 H9A 106.8 . . ?
C10 C9 H9B 106.8 . . ?
C8 C9 H9B 106.8 . . ?
H9A C9 H9B 106.6 . . ?
C9 C10 C11 122(2) . . ?
C9 C10 H10A 106.8 . . ?
C11 C10 H10A 106.8 . . ?
C9 C10 H10B 106.8 . . ?
C11 C10 H10B 106.8 . . ?
H10A C10 H10B 106.6 . . ?
C12 C11 C10 108(2) . . ?
C12 C11 H11A 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N2 C12 C7 113.9(19) . . ?
N2 C12 C11 127(2) . . ?
C7 C12 C11 119(2) . . ?
N3 C13 C18 111.7(14) . . ?
N3 C13 C14 122.7(16) . . ?
C18 C13 C14 124.8(15) . . ?
C15 C14 C13 111.6(15) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 123.1(16) . . ?
C16 C15 H15A 106.5 . . ?
C14 C15 H15A 106.5 . . ?
C16 C15 H15B 106.5 . . ?
C14 C15 H15B 106.5 . . ?
H15A C15 H15B 106.5 . . ?
C15 C16 C17 116.2(17) . . ?
C15 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 C18 111.3(17) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 C13 112.9(14) . . ?
N4 C18 C17 127.7(16) . . ?
C13 C18 C17 119.3(15) . . ?
C24 C19 N5 112.3(17) . . ?
C24 C19 C20 126(2) . . ?
N5 C19 C20 122(2) . . ?
C19 C20 C21 111.1(18) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 125.1(18) . . ?
C22 C21 H21A 106.1 . . ?
C20 C21 H21A 106.1 . . ?
C22 C21 H21B 106.1 . . ?
C20 C21 H21B 106.1 . . ?
H21A C21 H21B 106.3 . . ?
C21 C22 C23 116.6(19) . . ?
C21 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C21 C22 H22B 108.2 . . ?
C23 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 C24 112.7(19) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
N6 C24 C19 110.9(18) . . ?
N6 C24 C23 128(2) . . ?
C19 C24 C23 121(2) . . ?
C29 C25 C26 120.0 . . ?
C29 C25 B2 115.4(12) . . ?
C26 C25 B2 124.2(11) . . ?
C28 C29 C25 120.0 . . ?
C28 C29 H29 120.0 . . ?
C25 C29 H29 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N7 C27 C28 120.0 . . ?
N7 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 N7 C27 120.0 . . ?
N7 C26 C25 120.0 . . ?
N7 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N8 C30 C35 104.6(18) . . ?
N8 C30 C31 127(2) . . ?
C35 C30 C31 127.7(19) . . ?
C30 C31 C32 109.9(19) . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 107.7(17) . . ?
C33 C32 H32A 110.2 . . ?
C31 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C32 C33 C34 110(2) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 115.9(19) . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
N9 C35 C30 120.3(18) . . ?
N9 C35 C34 125(2) . . ?
C30 C35 C34 115(2) . . ?
N10 C36 C41 119.4(18) . . ?
N10 C36 C37 128(2) . . ?
C41 C36 C37 112.8(18) . . ?
C36 C37 C38 115.5(17) . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C37 107.3(18) . . ?
C39 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
C40 C39 C38 111.7(18) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C41 106.6(16) . . ?
C39 C40 H40A 110.4 . . ?
C41 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
C41 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C36 C41 N11 107.8(15) . . ?
C36 C41 C40 130.1(17) . . ?
N11 C41 C40 121.5(17) . . ?
N12 C42 C47 112.6(17) . . ?
N12 C42 C43 133(2) . . ?
C47 C42 C43 112.5(19) . . ?
C42 C43 C44 117.0(18) . . ?
C42 C43 H43A 108.1 . . ?
C44 C43 H43A 108.1 . . ?
C42 C43 H43B 108.1 . . ?
C44 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 111.5(18) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 118.8(18) . . ?
C44 C45 H45A 107.6 . . ?
C46 C45 H45A 107.6 . . ?
C44 C45 H45B 107.6 . . ?
C46 C45 H45B 107.6 . . ?
H45A C45 H45B 107.0 . . ?
C47 C46 C45 106.0(17) . . ?
C47 C46 H46A 110.5 . . ?
C45 C46 H46A 110.5 . . ?
C47 C46 H46B 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
N13 C47 C42 103.1(17) . . ?
N13 C47 C46 120.7(18) . . ?
C42 C47 C46 131.9(18) . . ?
C52 C48 C49 120.0 . . ?
C52 C48 B4 117.7(14) . . ?
C49 C48 B4 122.1(14) . . ?
C51 C52 C48 120.0 . . ?
C51 C52 H52 120.0 . . ?
C48 C52 H52 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 N14 120.0 . . ?
C51 C50 H50 120.0 . . ?
N14 C50 H50 120.0 . . ?
C49 N14 C50 120.0 . . ?
N14 C49 C48 120.0 . . ?
N14 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
N15 C53 C58 112.7(17) . . ?
N15 C53 C54 118.2(19) . . ?
C58 C53 C54 128(2) . . ?
C55 C54 C53 107.1(17) . . ?
C55 C54 H54A 110.3 . . ?
C53 C54 H54A 110.3 . . ?
C55 C54 H54B 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?
C54 C55 C56 113.5(17) . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 C57 109.1(17) . . ?
C55 C56 H56A 109.9 . . ?
C57 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
C57 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C58 C57 C56 116.9(18) . . ?
C58 C57 H57A 108.1 . . ?
C56 C57 H57A 108.1 . . ?
C58 C57 H57B 108.1 . . ?
C56 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
N16 C58 C53 116.3(18) . . ?
N16 C58 C57 126.0(19) . . ?
C53 C58 C57 114.3(18) . . ?
N17 C59 C60 127(2) . . ?
N17 C59 C64 104.6(17) . . ?
C60 C59 C64 128.3(19) . . ?
C59 C60 C61 107.3(18) . . ?
C59 C60 H60A 110.3 . . ?
C61 C60 H60A 110.3 . . ?
C59 C60 H60B 110.3 . . ?
C61 C60 H60B 110.3 . . ?
H60A C60 H60B 108.5 . . ?
C60 C61 C62 114.4(18) . . ?
C60 C61 H61A 108.7 . . ?
C62 C61 H61A 108.7 . . ?
C60 C61 H61B 108.7 . . ?
C62 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C61 C62 C63 114.4(19) . . ?
C61 C62 H62A 108.6 . . ?
C63 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
C63 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
C64 C63 C62 114.8(18) . . ?
C64 C63 H63A 108.6 . . ?
C62 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.5 . . ?
N18 C64 C63 131(2) . . ?
N18 C64 C59 113.6(18) . . ?
C63 C64 C59 115.7(18) . . ?
N19 C65 C70 116.0(18) . . ?
N19 C65 C66 120(2) . . ?
C70 C65 C66 123(2) . . ?
C65 C66 C67 109(2) . . ?
C65 C66 H66A 109.8 . . ?
C67 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
C67 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C66 C67 C68 116(2) . . ?
C66 C67 H67A 108.4 . . ?
C68 C67 H67A 108.4 . . ?
C66 C67 H67B 108.4 . . ?
C68 C67 H67B 108.4 . . ?
H67A C67 H67B 107.4 . . ?
C69 C68 C67 117(2) . . ?
C69 C68 H68A 107.9 . . ?
C67 C68 H68A 107.9 . . ?
C69 C68 H68B 107.9 . . ?
C67 C68 H68B 107.9 . . ?
H68A C68 H68B 107.2 . . ?
C70 C69 C68 109(2) . . ?
C70 C69 H69A 109.9 . . ?
C68 C69 H69A 109.9 . . ?
C70 C69 H69B 109.9 . . ?
C68 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
N20 C70 C65 108.4(18) . . ?
N20 C70 C69 126(2) . . ?
C65 C70 C69 125(2) . . ?
C75 C71 C72 120.0 . . ?
C75 C71 B6 118.6(14) . . ?
C72 C71 B6 121.2(14) . . ?
C74 C75 C71 120.0 . . ?
C74 C75 H75 120.0 . . ?
C71 C75 H75 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 N21 120.0 . . ?
C74 C73 H73 120.0 . . ?
N21 C73 H73 120.0 . . ?
C72 N21 C73 120.0 . . ?
N21 C72 C71 120.0 . . ?
N21 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
O3 B1 O2 132(2) . . ?
O3 B1 C1 114.3(17) . . ?
O2 B1 C1 107.7(15) . . ?
O3 B1 O1 106.2(17) . . ?
O2 B1 O1 83.7(17) . . ?
C1 B1 O1 105(2) . . ?
O4 B2 O5 120.0(19) . . ?
O4 B2 O6 112.7(17) . . ?
O5 B2 O6 98.0(19) . . ?
O4 B2 C25 118(2) . . ?
O5 B2 C25 105.9(17) . . ?
O6 B2 C25 99.2(17) . . ?
O9 B3 O8 110(2) . . ?
O9 B3 C3 106.7(17) . . ?
O8 B3 C3 116.7(18) . . ?
O9 B3 O7 103.6(16) . . ?
O8 B3 O7 110.7(17) . . ?
C3 B3 O7 108(2) . . ?
O12 B4 O10 119.5(18) . . ?
O12 B4 O11 108.2(16) . . ?
O10 B4 O11 109(2) . . ?
O12 B4 C48 108(2) . . ?
O10 B4 C48 102.0(15) . . ?
O11 B4 C48 110.1(16) . . ?
O14 B5 O15 110(2) . . ?
O14 B5 O13 108(2) . . ?
O15 B5 O13 118(2) . . ?
O14 B5 C5 107(2) . . ?
O15 B5 C5 109(2) . . ?
O13 B5 C5 105.2(18) . . ?
O17 B6 O18 112(2) . . ?
O17 B6 C71 105.3(18) . . ?
O18 B6 C71 118(2) . . ?
O17 B6 O16 111.2(19) . . ?
O18 B6 O16 101.1(17) . . ?
C71 B6 O16 109.2(19) . . ?

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
B1 O1 N1 C7 -154.8(17) . . . . ?
B1 O1 N1 Fe1 10(2) . . . . ?
B2 O4 N2 C12 176(2) . . . . ?
B2 O4 N2 Fe1 -22(2) . . . . ?
B1 O2 N3 C13 159(3) . . . . ?
B1 O2 N3 Fe1 -19(3) . . . . ?
N5 Fe1 N3 C13 -137(2) . . . . ?
N6 Fe1 N3 C13 -58(3) . . . . ?
N4 Fe1 N3 C13 0(2) . . . . ?
N2 Fe1 N3 C13 81(3) . . . . ?
N1 Fe1 N3 C13 140(3) . . . . ?
N5 Fe1 N3 O2 41.5(19) . . . . ?
N6 Fe1 N3 O2 120.0(19) . . . . ?
N4 Fe1 N3 O2 179(2) . . . . ?
N2 Fe1 N3 O2 -100.7(19) . . . . ?
N1 Fe1 N3 O2 -41.8(18) . . . . ?
B2 O5 N4 C18 151(2) . . . . ?
B2 O5 N4 Fe1 -17(2) . . . . ?
B1 O3 N5 C19 -150(2) . . . . ?
B1 O3 N5 Fe1 15(3) . . . . ?
N6 Fe1 N5 O3 -176.2(18) . . . . ?
N3 Fe1 N5 O3 -40.4(18) . . . . ?
N4 Fe1 N5 O3 -117.1(17) . . . . ?
N2 Fe1 N5 O3 105.5(18) . . . . ?
N1 Fe1 N5 O3 35.5(17) . . . . ?
N6 Fe1 N5 C19 -10.4(17) . . . . ?
N3 Fe1 N5 C19 125.4(17) . . . . ?
N4 Fe1 N5 C19 49(2) . . . . ?
N2 Fe1 N5 C19 -88.6(18) . . . . ?
N1 Fe1 N5 C19 -158.7(17) . . . . ?
B2 O6 N6 C24 177(2) . . . . ?
B2 O6 N6 Fe1 -18(2) . . . . ?
N5 Fe1 N6 C24 7(2) . . . . ?
N3 Fe1 N6 C24 -75(2) . . . . ?
N4 Fe1 N6 C24 -135(2) . . . . ?
N2 Fe1 N6 C24 134(2) . . . . ?
N1 Fe1 N6 C24 73(3) . . . . ?
N5 Fe1 N6 O6 -157(2) . . . . ?
N3 Fe1 N6 O6 120.7(18) . . . . ?
N4 Fe1 N6 O6 60.9(18) . . . . ?
N2 Fe1 N6 O6 -30.0(17) . . . . ?
N1 Fe1 N6 O6 -91(2) . . . . ?
B3 O7 N8 C30 157.5(16) . . . . ?
B3 O7 N8 Fe2 -0.4(19) . . . . ?
N12 Fe2 N8 C30 -114.0(16) . . . . ?
N13 Fe2 N8 C30 -57(3) . . . . ?
N11 Fe2 N8 C30 84.2(16) . . . . ?
N10 Fe2 N8 C30 161.5(17) . . . . ?
N9 Fe2 N8 C30 5.5(15) . . . . ?
N12 Fe2 N8 O7 41.4(14) . . . . ?
N13 Fe2 N8 O7 98(2) . . . . ?
N11 Fe2 N8 O7 -120.4(13) . . . . ?
N10 Fe2 N8 O7 -43.1(13) . . . . ?
N9 Fe2 N8 O7 160.9(14) . . . . ?
B4 O10 N9 C35 155.3(18) . . . . ?
B4 O10 N9 Fe2 -5.6(19) . . . . ?
B3 O8 N10 C36 160(2) . . . . ?
B3 O8 N10 Fe2 -11(3) . . . . ?
B4 O11 N11 C41 155.5(19) . . . . ?
B4 O11 N11 Fe2 -14(3) . . . . ?
N8 Fe2 N11 O11 -109(2) . . . . ?
N12 Fe2 N11 O11 108(2) . . . . ?
N13 Fe2 N11 O11 54(2) . . . . ?
N10 Fe2 N11 O11 171(2) . . . . ?
N9 Fe2 N11 O11 -35(2) . . . . ?
N8 Fe2 N11 C41 81.1(18) . . . . ?
N12 Fe2 N11 C41 -62(3) . . . . ?
N13 Fe2 N11 C41 -115.2(17) . . . . ?
N10 Fe2 N11 C41 1.6(17) . . . . ?
N9 Fe2 N11 C41 155.2(17) . . . . ?
B3 O9 N12 C42 148.9(19) . . . . ?
B3 O9 N12 Fe2 -17(2) . . . . ?
N8 Fe2 N12 C42 162.3(17) . . . . ?
N13 Fe2 N12 C42 4.8(16) . . . . ?
N11 Fe2 N12 C42 -50(2) . . . . ?
N10 Fe2 N12 C42 -112.6(18) . . . . ?
N9 Fe2 N12 C42 86.9(19) . . . . ?
N8 Fe2 N12 O9 -32.7(16) . . . . ?
N13 Fe2 N12 O9 169.8(17) . . . . ?
N11 Fe2 N12 O9 115(2) . . . . ?
N10 Fe2 N12 O9 52.4(16) . . . . ?
N9 Fe2 N12 O9 -108.1(16) . . . . ?
B4 O12 N13 C47 146.3(17) . . . . ?
B4 O12 N13 Fe2 -14.5(18) . . . . ?
N8 Fe2 N13 C47 -49(3) . . . . ?
N12 Fe2 N13 C47 10.3(15) . . . . ?
N11 Fe2 N13 C47 165.1(15) . . . . ?
N10 Fe2 N13 C47 87.9(16) . . . . ?
N9 Fe2 N13 C47 -109.0(15) . . . . ?
N8 Fe2 N13 O12 111(2) . . . . ?
N12 Fe2 N13 O12 170.1(14) . . . . ?
N11 Fe2 N13 O12 -35.1(12) . . . . ?
N10 Fe2 N13 O12 -112.3(13) . . . . ?
N9 Fe2 N13 O12 50.8(13) . . . . ?
B5 O13 N15 C53 -158(2) . . . . ?
B5 O13 N15 Fe3 12(2) . . . . ?
B6 O16 N16 C58 -169(2) . . . . ?
B6 O16 N16 Fe3 10(2) . . . . ?
B5 O14 N17 C59 -153(2) . . . . ?
B5 O14 N17 Fe3 13(3) . . . . ?
N20 Fe3 N17 C59 53(3) . . . . ?
N18 Fe3 N17 C59 -2.7(19) . . . . ?
N15 Fe3 N17 C59 -156(2) . . . . ?
N16 Fe3 N17 C59 -81(2) . . . . ?
N19 Fe3 N17 C59 119(2) . . . . ?
N20 Fe3 N17 O14 -112(2) . . . . ?
N18 Fe3 N17 O14 -168.4(17) . . . . ?
N15 Fe3 N17 O14 38.5(16) . . . . ?
N16 Fe3 N17 O14 113.6(16) . . . . ?
N19 Fe3 N17 O14 -46.8(16) . . . . ?
B6 O17 N18 C64 -153(2) . . . . ?
B6 O17 N18 Fe3 14(2) . . . . ?
B5 O15 N19 C65 -147(2) . . . . ?
B5 O15 N19 Fe3 25(2) . . . . ?
B6 O18 N20 C70 -156.4(19) . . . . ?
B6 O18 N20 Fe3 25(2) . . . . ?
N17 Fe3 N20 O18 -112(2) . . . . ?
N18 Fe3 N20 O18 -58.4(17) . . . . ?
N15 Fe3 N20 O18 102.0(18) . . . . ?
N16 Fe3 N20 O18 28.9(17) . . . . ?
N19 Fe3 N20 O18 -179.7(18) . . . . ?
N17 Fe3 N20 C70 69(3) . . . . ?
N18 Fe3 N20 C70 123.3(18) . . . . ?
N15 Fe3 N20 C70 -76(2) . . . . ?
N16 Fe3 N20 C70 -149.5(18) . . . . ?
N19 Fe3 N20 C70 2.0(17) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C3 B3 -178.4(15) . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
B3 C3 C2 C1 178.3(16) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C3 C2 C1 B1 178.5(12) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
B1 C1 C6 C5 -178.6(11) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C1 C6 C5 B5 -163.7(16) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 B5 163.9(16) . . . . ?
O1 N1 C7 C12 -178.4(18) . . . . ?
Fe1 N1 C7 C12 16(3) . . . . ?
O1 N1 C7 C8 -6(3) . . . . ?
Fe1 N1 C7 C8 -171.9(19) . . . . ?
N1 C7 C8 C9 172(2) . . . . ?
C12 C7 C8 C9 -17(3) . . . . ?
C7 C8 C9 C10 10(3) . . . . ?
C8 C9 C10 C11 21(4) . . . . ?
C9 C10 C11 C12 -41(3) . . . . ?
O4 N2 C12 C7 164.0(19) . . . . ?
Fe1 N2 C12 C7 2(3) . . . . ?
O4 N2 C12 C11 -14(4) . . . . ?
Fe1 N2 C12 C11 -175.8(19) . . . . ?
N1 C7 C12 N2 -11(3) . . . . ?
C8 C7 C12 N2 177(2) . . . . ?
N1 C7 C12 C11 167(2) . . . . ?
C8 C7 C12 C11 -5(4) . . . . ?
C10 C11 C12 N2 -150(3) . . . . ?
C10 C11 C12 C7 33(3) . . . . ?
O2 N3 C13 C18 173(2) . . . . ?
Fe1 N3 C13 C18 -8(4) . . . . ?
O2 N3 C13 C14 3(5) . . . . ?
Fe1 N3 C13 C14 -178(2) . . . . ?
N3 C13 C14 C15 180(3) . . . . ?
C18 C13 C14 C15 11(5) . . . . ?
C13 C14 C15 C16 6(4) . . . . ?
C14 C15 C16 C17 -34(4) . . . . ?
C15 C16 C17 C18 43(3) . . . . ?
O5 N4 C18 C13 174(2) . . . . ?
Fe1 N4 C18 C13 -15(4) . . . . ?
O5 N4 C18 C17 -2(4) . . . . ?
Fe1 N4 C18 C17 169(3) . . . . ?
N3 C13 C18 N4 15(4) . . . . ?
C14 C13 C18 N4 -175(3) . . . . ?
N3 C13 C18 C17 -168(3) . . . . ?
C14 C13 C18 C17 1(5) . . . . ?
C16 C17 C18 N4 148(3) . . . . ?
C16 C17 C18 C13 -28(4) . . . . ?
O3 N5 C19 C24 179.5(19) . . . . ?
Fe1 N5 C19 C24 12(3) . . . . ?
O3 N5 C19 C20 -5(3) . . . . ?
Fe1 N5 C19 C20 -172.4(17) . . . . ?
C24 C19 C20 C21 -4(3) . . . . ?
N5 C19 C20 C21 -179(2) . . . . ?
C19 C20 C21 C22 -5(3) . . . . ?
C20 C21 C22 C23 24(3) . . . . ?
C21 C22 C23 C24 -33(3) . . . . ?
O6 N6 C24 C19 164(2) . . . . ?
Fe1 N6 C24 C19 -3(3) . . . . ?
O6 N6 C24 C23 -9(4) . . . . ?
Fe1 N6 C24 C23 -176(2) . . . . ?
N5 C19 C24 N6 -6(3) . . . . ?
C20 C19 C24 N6 179(2) . . . . ?
N5 C19 C24 C23 168(2) . . . . ?
C20 C19 C24 C23 -8(4) . . . . ?
C22 C23 C24 N6 -162(2) . . . . ?
C22 C23 C24 C19 26(3) . . . . ?
C26 C25 C29 C28 0.0 . . . . ?
B2 C25 C29 C28 173(2) . . . . ?
C25 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 N7 0.0 . . . . ?
C28 C27 N7 C26 0.0 . . . . ?
C27 N7 C26 C25 0.0 . . . . ?
C29 C25 C26 N7 0.0 . . . . ?
B2 C25 C26 N7 -172(2) . . . . ?
O7 N8 C30 C35 -169.9(15) . . . . ?
Fe2 N8 C30 C35 -11(2) . . . . ?
O7 N8 C30 C31 5(3) . . . . ?
Fe2 N8 C30 C31 163.6(17) . . . . ?
N8 C30 C31 C32 -163(2) . . . . ?
C35 C30 C31 C32 10(3) . . . . ?
C30 C31 C32 C33 -48(3) . . . . ?
C31 C32 C33 C34 67(2) . . . . ?
C32 C33 C34 C35 -47(2) . . . . ?
O10 N9 C35 C30 -172.6(15) . . . . ?
Fe2 N9 C35 C30 -10(2) . . . . ?
O10 N9 C35 C34 15(3) . . . . ?
Fe2 N9 C35 C34 177.9(14) . . . . ?
N8 C30 C35 N9 13(3) . . . . ?
C31 C30 C35 N9 -161(2) . . . . ?
N8 C30 C35 C34 -174.0(16) . . . . ?
C31 C30 C35 C34 11(3) . . . . ?
C33 C34 C35 N9 179.7(19) . . . . ?
C33 C34 C35 C30 7(3) . . . . ?
O8 N10 C36 C41 -174(2) . . . . ?
Fe2 N10 C36 C41 -2(3) . . . . ?
O8 N10 C36 C37 1(4) . . . . ?
Fe2 N10 C36 C37 172(2) . . . . ?
N10 C36 C37 C38 -165(3) . . . . ?
C41 C36 C37 C38 10(3) . . . . ?
C36 C37 C38 C39 -50(3) . . . . ?
C37 C38 C39 C40 70(2) . . . . ?
C38 C39 C40 C41 -45(2) . . . . ?
N10 C36 C41 N11 3(3) . . . . ?
C37 C36 C41 N11 -172(2) . . . . ?
N10 C36 C41 C40 -168(3) . . . . ?
C37 C36 C41 C40 17(4) . . . . ?
O11 N11 C41 C36 -174.2(19) . . . . ?
Fe2 N11 C41 C36 -3(2) . . . . ?
O11 N11 C41 C40 -2(3) . . . . ?
Fe2 N11 C41 C40 169.6(18) . . . . ?
C39 C40 C41 C36 2(4) . . . . ?
C39 C40 C41 N11 -169(2) . . . . ?
O9 N12 C42 C47 176.0(16) . . . . ?
Fe2 N12 C42 C47 -17(2) . . . . ?
O9 N12 C42 C43 15(3) . . . . ?
Fe2 N12 C42 C43 -178.6(19) . . . . ?
N12 C42 C43 C44 151(2) . . . . ?
C47 C42 C43 C44 -10(3) . . . . ?
C42 C43 C44 C45 43(3) . . . . ?
C43 C44 C45 C46 -56(3) . . . . ?
C44 C45 C46 C47 31(3) . . . . ?
O12 N13 C47 C42 179.0(15) . . . . ?
Fe2 N13 C47 C42 -20(2) . . . . ?
O12 N13 C47 C46 20(3) . . . . ?
Fe2 N13 C47 C46 -179.4(15) . . . . ?
N12 C42 C47 N13 22(2) . . . . ?
C43 C42 C47 N13 -173.0(17) . . . . ?
N12 C42 C47 C46 178(2) . . . . ?
C43 C42 C47 C46 -17(3) . . . . ?
C45 C46 C47 N13 159.1(18) . . . . ?
C45 C46 C47 C42 6(3) . . . . ?
C49 C48 C52 C51 0.0 . . . . ?
B4 C48 C52 C51 -175.0(14) . . . . ?
C48 C52 C51 C50 0.0 . . . . ?
C52 C51 C50 N14 0.0 . . . . ?
C51 C50 N14 C49 0.0 . . . . ?
C50 N14 C49 C48 0.0 . . . . ?
C52 C48 C49 N14 0.0 . . . . ?
B4 C48 C49 N14 174.8(14) . . . . ?
O13 N15 C53 C58 170.9(19) . . . . ?
Fe3 N15 C53 C58 0(3) . . . . ?
O13 N15 C53 C54 0(3) . . . . ?
Fe3 N15 C53 C54 -170.8(16) . . . . ?
N15 C53 C54 C55 167(2) . . . . ?
C58 C53 C54 C55 -2(3) . . . . ?
C53 C54 C55 C56 46(2) . . . . ?
C54 C55 C56 C57 -64(2) . . . . ?
C55 C56 C57 C58 37(3) . . . . ?
O16 N16 C58 C53 168.0(18) . . . . ?
Fe3 N16 C58 C53 -11(3) . . . . ?
O16 N16 C58 C57 10(3) . . . . ?
Fe3 N16 C58 C57 -169.2(18) . . . . ?
N15 C53 C58 N16 8(3) . . . . ?
C54 C53 C58 N16 177(2) . . . . ?
N15 C53 C58 C57 168(2) . . . . ?
C54 C53 C58 C57 -22(3) . . . . ?
C56 C57 C58 N16 161(2) . . . . ?
C56 C57 C58 C53 3(3) . . . . ?
O14 N17 C59 C60 -11(3) . . . . ?
Fe3 N17 C59 C60 -176.9(18) . . . . ?
O14 N17 C59 C64 173.1(17) . . . . ?
Fe3 N17 C59 C64 7(3) . . . . ?
N17 C59 C60 C61 169(2) . . . . ?
C64 C59 C60 C61 -16(3) . . . . ?
C59 C60 C61 C62 46(3) . . . . ?
C60 C61 C62 C63 -61(3) . . . . ?
C61 C62 C63 C64 39(3) . . . . ?
O17 N18 C64 C63 -8(4) . . . . ?
Fe3 N18 C64 C63 -174.8(19) . . . . ?
O17 N18 C64 C59 176.4(16) . . . . ?
Fe3 N18 C64 C59 10(3) . . . . ?
C62 C63 C64 N18 176(2) . . . . ?
C62 C63 C64 C59 -9(3) . . . . ?
N17 C59 C64 N18 -10(3) . . . . ?
C60 C59 C64 N18 174(2) . . . . ?
N17 C59 C64 C63 174(2) . . . . ?
C60 C59 C64 C63 -2(3) . . . . ?
O15 N19 C65 C70 -176.0(18) . . . . ?
Fe3 N19 C65 C70 11(2) . . . . ?
O15 N19 C65 C66 -7(3) . . . . ?
Fe3 N19 C65 C66 179.6(16) . . . . ?
N19 C65 C66 C67 171(2) . . . . ?
C70 C65 C66 C67 -21(3) . . . . ?
C65 C66 C67 C68 44(3) . . . . ?
C66 C67 C68 C69 -55(3) . . . . ?
C67 C68 C69 C70 34(3) . . . . ?
O18 N20 C70 C65 -175.5(17) . . . . ?
Fe3 N20 C70 C65 3(3) . . . . ?
O18 N20 C70 C69 3(3) . . . . ?
Fe3 N20 C70 C69 -178.9(16) . . . . ?
N19 C65 C70 N20 -9(3) . . . . ?
C66 C65 C70 N20 -177(2) . . . . ?
N19 C65 C70 C69 173(2) . . . . ?
C66 C65 C70 C69 5(3) . . . . ?
C68 C69 C70 N20 172(2) . . . . ?
C68 C69 C70 C65 -10(3) . . . . ?
C72 C71 C75 C74 0.0 . . . . ?
B6 C71 C75 C74 174.1(16) . . . . ?
C71 C75 C74 C73 0.0 . . . . ?
C75 C74 C73 N21 0.0 . . . . ?
C74 C73 N21 C72 0.0 . . . . ?
C73 N21 C72 C71 0.0 . . . . ?
C75 C71 C72 N21 0.0 . . . . ?
B6 C71 C72 N21 -173.9(16) . . . . ?
N5 O3 B1 O2 26(4) . . . . ?
N5 O3 B1 C1 174.4(18) . . . . ?
N5 O3 B1 O1 -70(2) . . . . ?
N3 O2 B1 O3 -23(4) . . . . ?
N3 O2 B1 C1 -173.1(19) . . . . ?
N3 O2 B1 O1 82.7(19) . . . . ?
C6 C1 B1 O3 -55(2) . . . . ?
C2 C1 B1 O3 126(2) . . . . ?
C6 C1 B1 O2 100(2) . . . . ?
C2 C1 B1 O2 -78(2) . . . . ?
C6 C1 B1 O1 -171.5(10) . . . . ?
C2 C1 B1 O1 9.9(17) . . . . ?
N1 O1 B1 O3 56.2(19) . . . . ?
N1 O1 B1 O2 -75.4(16) . . . . ?
N1 O1 B1 C1 177.9(14) . . . . ?
N2 O4 B2 O5 68(3) . . . . ?
N2 O4 B2 O6 -46(2) . . . . ?
N2 O4 B2 C25 -160.7(16) . . . . ?
N4 O5 B2 O4 -46(3) . . . . ?
N4 O5 B2 O6 76.0(18) . . . . ?
N4 O5 B2 C25 178.0(17) . . . . ?
N6 O6 B2 O4 68(2) . . . . ?
N6 O6 B2 O5 -59.0(19) . . . . ?
N6 O6 B2 C25 -166.6(16) . . . . ?
C29 C25 B2 O4 -84(2) . . . . ?
C26 C25 B2 O4 88(2) . . . . ?
C29 C25 B2 O5 53(2) . . . . ?
C26 C25 B2 O5 -134.3(14) . . . . ?
C29 C25 B2 O6 154.2(13) . . . . ?
C26 C25 B2 O6 -33(2) . . . . ?
N12 O9 B3 O8 -49(2) . . . . ?
N12 O9 B3 C3 -176.4(16) . . . . ?
N12 O9 B3 O7 70(2) . . . . ?
N10 O8 B3 O9 62(2) . . . . ?
N10 O8 B3 C3 -175.8(18) . . . . ?
N10 O8 B3 O7 -52(2) . . . . ?
C2 C3 B3 O9 -112.9(17) . . . . ?
C4 C3 B3 O9 65.5(19) . . . . ?
C2 C3 B3 O8 123.3(18) . . . . ?
C4 C3 B3 O8 -58(2) . . . . ?
C2 C3 B3 O7 -2(2) . . . . ?
C4 C3 B3 O7 176.3(11) . . . . ?
N8 O7 B3 O9 -59.9(19) . . . . ?
N8 O7 B3 O8 58(2) . . . . ?
N8 O7 B3 C3 -172.8(14) . . . . ?
N13 O12 B4 O10 -54(2) . . . . ?
N13 O12 B4 O11 71(2) . . . . ?
N13 O12 B4 C48 -169.5(13) . . . . ?
N9 O10 B4 O12 65(2) . . . . ?
N9 O10 B4 O11 -60.1(19) . . . . ?
N9 O10 B4 C48 -176.5(13) . . . . ?
N11 O11 B4 O12 -58(2) . . . . ?
N11 O11 B4 O10 73(2) . . . . ?
N11 O11 B4 C48 -175.8(17) . . . . ?
C52 C48 B4 O12 -26.1(18) . . . . ?
C49 C48 B4 O12 158.9(11) . . . . ?
C52 C48 B4 O10 -152.7(12) . . . . ?
C49 C48 B4 O10 32.3(19) . . . . ?
C52 C48 B4 O11 91.7(19) . . . . ?
C49 C48 B4 O11 -83.2(18) . . . . ?
N17 O14 B5 O15 57(3) . . . . ?
N17 O14 B5 O13 -73(2) . . . . ?
N17 O14 B5 C5 174.4(16) . . . . ?
N19 O15 B5 O14 -78(2) . . . . ?
N19 O15 B5 O13 46(3) . . . . ?
N19 O15 B5 C5 165.8(15) . . . . ?
N15 O13 B5 O14 57(2) . . . . ?
N15 O13 B5 O15 -68(3) . . . . ?
N15 O13 B5 C5 170.9(16) . . . . ?
C6 C5 B5 O14 -130.5(16) . . . . ?
C4 C5 B5 O14 66(2) . . . . ?
C6 C5 B5 O15 -12(2) . . . . ?
C4 C5 B5 O15 -175.8(14) . . . . ?
C6 C5 B5 O13 114.9(16) . . . . ?
C4 C5 B5 O13 -49(2) . . . . ?
N18 O17 B6 O18 -63(2) . . . . ?
N18 O17 B6 C71 167.5(15) . . . . ?
N18 O17 B6 O16 49(3) . . . . ?
N20 O18 B6 O17 43(3) . . . . ?
N20 O18 B6 C71 165.9(18) . . . . ?
N20 O18 B6 O16 -75(2) . . . . ?
C75 C71 B6 O17 110.4(16) . . . . ?
C72 C71 B6 O17 -76(2) . . . . ?
C75 C71 B6 O18 -16(2) . . . . ?
C72 C71 B6 O18 158.2(15) . . . . ?
C75 C71 B6 O16 -130.2(15) . . . . ?
C72 C71 B6 O16 44(2) . . . . ?
N16 O16 B6 O17 -64(2) . . . . ?
N16 O16 B6 O18 55(2) . . . . ?
N16 O16 B6 C71 -179.8(16) . . . . ?

_refine_diff_density_max         2.009
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.142



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1849687'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Poor quality data due to very weakly diffracting crystal. 
;
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Poor quality data due to very weakly diffracting crystal. 
;
_vrf_PLAT020_shelx               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.322 Report
RESPONSE: Poor quality data due to very weakly diffracting crystal. 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C600 H696 B48 Fe24 N168 O144 Pd6'
_chemical_formula_sum            'C600 H696 B48 Fe24 N168 O144 Pd6'
_chemical_formula_weight         15062.89

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'
B B 0.0090 0.0039 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           209
_space_group_name_H-M_alt        'F 4 3 2'
_space_group_name_Hall           'F 4 2 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'

_cell_length_a                   52.2358(8)
_cell_length_b                   52.2358(8)
_cell_length_c                   52.2358(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     142530(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.01(10)
_cell_measurement_reflns_used    8346
_cell_measurement_theta_min      3.6600
_cell_measurement_theta_max      66.2890

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.702
_exptl_crystal_F_000             31056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.322
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.115
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -30 -15 0.2003
31 12 -6 0.1688
-17 -5 29 0.1462
22 21 -14 0.2001
29 6 -16 0.1811
26 12 -19 0.2018
-28 -3 19 0.1563
13 21 -24 0.2238
21 2 -26 0.2192
-24 -22 -8 0.1330
-31 12 -6 0.1628
27 19 8 0.1992
30 -16 5 0.1438
-7 -21 -26 0.1819
-18 5 -28 0.2488
-19 20 -20 0.2272
-19 20 -20 0.2273
10 16 28 0.1491
19 -16 23 0.1410
-25 -13 19 0.1595

_diffrn_ambient_temperature      140.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1333
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -9.00   1.00   20.00    --  -43.01 125.00  30.00   85
  2  ω   -111.00 -79.00   1.00   20.00    --  -43.01 -99.00 -60.00   32
  3  ω    -71.00  30.00   1.00   20.00    --  -43.01  57.00 -30.00  101
  4  ω   -108.00 -20.00   1.00   20.00    --  -43.01 -57.00-180.00   88
  5  ω   -119.00 -88.00   1.00   20.00    --  -43.01 -99.00-120.00   31
  6  ω     27.00  52.00   1.00   20.00    --   43.01-125.00  30.00   25
  7  ω     23.00  63.00   1.00   20.00    --   43.01  37.00-180.00   40
  8  ω     56.00 131.00   1.00   70.00    --  109.26 -30.00  90.00   75
  9  ω     38.00 136.00   1.00   70.00    --  109.26 -61.00   0.00   98
 10  ω     33.00  95.00   1.00   70.00    --  109.26 -30.00 -90.00   62
 11  ω     85.00 173.00   1.00   70.00    --  109.26  45.00  90.00   88
 12  ω     50.00 116.00   1.00   70.00    --  109.26-111.00-120.00   66
 13  ω     88.00 170.00   1.00   70.00    --  109.26  45.00 150.00   82
 14  ω     33.00  89.00   1.00   70.00    --  109.26 -94.00 -90.00   56
 15  ω     37.00 108.00   1.00   70.00    --  109.26 -94.00 -30.00   71
 16  ω    125.00 152.00   1.00   70.00    --  109.26 111.00  30.00   27
 17  ω     80.00 116.00   1.00   70.00    --  109.26-111.00  90.00   36
 18  ω     83.00 127.00   1.00   70.00    --  109.26  45.00  30.00   44
 19  ω    139.00 178.00   1.00   70.00    --  109.26  45.00  30.00   39
 20  ω    130.00 157.00   1.00   70.00    --  109.26 111.00  60.00   27
 21  ω    113.00 138.00   1.00   70.00    --  109.26 -30.00 -90.00   25
 22  ω     90.00 136.00   1.00   70.00    --  109.26 -77.00  60.00   46
;
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            168420
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.3215
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         3.688
_diffrn_reflns_theta_max         50.429
_diffrn_reflns_theta_full        50.429
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6256
_reflns_number_gt                2598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6256
_refine_ls_number_parameters     362
_refine_ls_number_restraints     803
_refine_ls_R_factor_all          0.2419
_refine_ls_R_factor_gt           0.1435
_refine_ls_wR_factor_ref         0.4521
_refine_ls_wR_factor_gt          0.3646
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_restrained_S_all      1.326
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.31961(7) 0.500000 0.500000 0.0972(12) Uani 1 4 d S T P . .
Fe1 Fe 0.23634(8) 0.40395(14) 0.40393(14) 0.158(2) Uani 1 1 d D . . . .
O1 O 0.1828(3) 0.4000(4) 0.3888(4) 0.134(4) Uani 1 1 d D U . . .
O2 O 0.2063(4) 0.3953(4) 0.3607(4) 0.132(4) Uani 1 1 d D U . . .
O3 O 0.2096(4) 0.3562(4) 0.3867(4) 0.128(5) Uani 1 1 d D U . . .
O4 O 0.2569(3) 0.4410(4) 0.4394(4) 0.120(4) Uani 1 1 d D U . . .
O5 O 0.2867(3) 0.4146(4) 0.4179(4) 0.139(4) Uani 1 1 d D U . . .
O6 O 0.2749(4) 0.3966(4) 0.4463(4) 0.143(4) Uani 1 1 d D U . . .
N1 N 0.2009(3) 0.4148(4) 0.4020(5) 0.133(5) Uani 1 1 d D U . . .
N2 N 0.2359(3) 0.4321(4) 0.4261(4) 0.116(4) Uani 1 1 d D U . . .
N3 N 0.2291(5) 0.4037(5) 0.3695(4) 0.135(5) Uani 1 1 d D U . . .
N4 N 0.2698(4) 0.4118(5) 0.3976(4) 0.141(5) Uani 1 1 d D U . . .
N5 N 0.2273(5) 0.3682(4) 0.4044(5) 0.131(5) Uani 1 1 d D U . . .
N6 N 0.2574(5) 0.3855(5) 0.4286(5) 0.150(5) Uani 1 1 d D U . . .
C1 C 0.1703(3) 0.3626(5) 0.3634(5) 0.113(5) Uani 1 1 d D U . . .
C2 C 0.1590(5) 0.3731(4) 0.3416(5) 0.111(6) Uani 1 1 d D U . . .
H2 H 0.166659 0.387959 0.334445 0.133 Uiso 1 1 calc R U . . .
C3 C 0.1927(4) 0.4237(6) 0.4248(6) 0.131(5) Uani 1 1 d D U . . .
C4 C 0.2134(4) 0.4409(6) 0.4345(5) 0.126(5) Uani 1 1 d D U . . .
C5 C 0.2092(4) 0.4569(7) 0.4588(6) 0.128(5) Uani 1 1 d D U . . .
H5A H 0.213206 0.475011 0.455048 0.153 Uiso 1 1 calc R U . . .
H5B H 0.221070 0.450949 0.472297 0.153 Uiso 1 1 calc R U . . .
C6 C 0.1815(4) 0.4551(6) 0.4689(4) 0.135(6) Uani 1 1 d D U . . .
H6A H 0.180159 0.439958 0.480247 0.162 Uiso 1 1 calc R U . . .
H6B H 0.177804 0.470442 0.479299 0.162 Uiso 1 1 calc R U . . .
C7 C 0.1614(4) 0.4529(6) 0.4481(6) 0.131(6) Uani 1 1 d D U . . .
H7A H 0.144394 0.450978 0.456326 0.157 Uiso 1 1 calc R U . . .
H7B H 0.161167 0.468973 0.438152 0.157 Uiso 1 1 calc R U . . .
C8 C 0.1653(4) 0.4310(6) 0.4301(6) 0.129(5) Uani 1 1 d D U . . .
H8A H 0.157028 0.435354 0.413586 0.154 Uiso 1 1 calc R U . . .
H8B H 0.156314 0.415838 0.437078 0.154 Uiso 1 1 calc R U . . .
C9 C 0.2468(6) 0.4157(7) 0.3557(5) 0.144(5) Uani 1 1 d D U . . .
C10 C 0.2689(6) 0.4210(7) 0.3735(5) 0.150(5) Uani 1 1 d D U . . .
C11 C 0.2914(5) 0.4298(7) 0.3572(5) 0.161(7) Uani 1 1 d D U . . .
H11A H 0.301727 0.414694 0.352340 0.193 Uiso 1 1 calc R U . . .
H11B H 0.302385 0.441201 0.367641 0.193 Uiso 1 1 calc R U . . .
C12 C 0.2832(6) 0.4441(5) 0.3329(5) 0.164(7) Uani 1 1 d D U . . .
H12A H 0.273433 0.459484 0.337915 0.197 Uiso 1 1 calc R U . . .
H12B H 0.298835 0.449938 0.323836 0.197 Uiso 1 1 calc R U . . .
C13 C 0.2671(5) 0.4285(7) 0.3143(4) 0.162(7) Uani 1 1 d D U . . .
H13A H 0.277338 0.413937 0.307850 0.195 Uiso 1 1 calc R U . . .
H13B H 0.262429 0.439383 0.299497 0.195 Uiso 1 1 calc R U . . .
C14 C 0.2425(5) 0.4183(6) 0.3270(5) 0.152(6) Uani 1 1 d D U . . .
H14A H 0.228194 0.430243 0.323743 0.182 Uiso 1 1 calc R U . . .
H14B H 0.238047 0.401450 0.319647 0.182 Uiso 1 1 calc R U . . .
C15 C 0.2377(6) 0.3479(5) 0.4165(6) 0.143(5) Uani 1 1 d D U . . .
C16 C 0.2591(6) 0.3598(5) 0.4326(7) 0.150(5) Uani 1 1 d D U . . .
C17 C 0.2775(7) 0.3450(6) 0.4490(7) 0.164(7) Uani 1 1 d D U . . .
H17A H 0.295275 0.345747 0.442398 0.197 Uiso 1 1 calc R U . . .
H17B H 0.277185 0.350633 0.467135 0.197 Uiso 1 1 calc R U . . .
C18 C 0.2657(6) 0.3193(7) 0.4455(8) 0.170(7) Uani 1 1 d D U . . .
H18A H 0.263988 0.313772 0.463484 0.205 Uiso 1 1 calc R U . . .
H18B H 0.280558 0.309564 0.438911 0.205 Uiso 1 1 calc R U . . .
C19 C 0.2442(7) 0.3049(7) 0.4334(6) 0.169(7) Uani 1 1 d D U . . .
H19A H 0.230520 0.301945 0.446204 0.203 Uiso 1 1 calc R U . . .
H19B H 0.250418 0.288017 0.427397 0.203 Uiso 1 1 calc R U . . .
C20 C 0.2339(7) 0.3199(5) 0.4114(7) 0.153(6) Uani 1 1 d D U . . .
H20A H 0.215470 0.316247 0.409160 0.184 Uiso 1 1 calc R U . . .
H20B H 0.242948 0.315013 0.395478 0.184 Uiso 1 1 calc R U . . .
C23 C 0.3421(4) 0.4496(4) 0.4882(4) 0.153(7) Uani 1 1 d G U . . .
H23 H 0.355473 0.455569 0.498994 0.183 Uiso 1 1 calc R U . . .
N7 N 0.3201(4) 0.4643(3) 0.4850(4) 0.148(6) Uani 1 1 d G U . . .
C22 C 0.3005(3) 0.4556(4) 0.4692(4) 0.151(6) Uani 1 1 d G U . . .
H22 H 0.285515 0.465657 0.466988 0.181 Uiso 1 1 calc R U . . .
C21 C 0.3028(4) 0.4322(4) 0.4568(4) 0.148(5) Uani 1 1 d DG U . . .
C25 C 0.3248(5) 0.4175(3) 0.4601(4) 0.153(6) Uani 1 1 d G U . . .
H25 H 0.326351 0.401512 0.451559 0.184 Uiso 1 1 calc R U . . .
C24 C 0.3444(4) 0.4262(4) 0.4758(5) 0.157(7) Uani 1 1 d G U . . .
H24 H 0.359378 0.416168 0.478040 0.188 Uiso 1 1 calc R U . . .
B1 B 0.1936(5) 0.3769(4) 0.3771(6) 0.121(4) Uani 1 1 d D U . . .
B2 B 0.2779(5) 0.4231(5) 0.4421(6) 0.137(4) Uani 1 1 d D 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
Pd1 N7 2.023(14) 4_566 ?
Pd1 N7 2.02(3) 20_565 ?
Pd1 N7 2.02(3) 17_556 ?
Pd1 N7 2.023(14) . ?
Fe1 N4 1.827(18) . ?
Fe1 N3 1.835(18) . ?
Fe1 N2 1.870(16) . ?
Fe1 N5 1.928(17) . ?
Fe1 N1 1.937(16) . ?
Fe1 N6 1.947(18) . ?
O1 N1 1.403(18) . ?
O1 B1 1.467(19) . ?
O2 N3 1.349(18) . ?
O2 B1 1.45(2) . ?
O3 N5 1.448(18) . ?
O3 B1 1.457(18) . ?
O4 N2 1.382(17) . ?
O4 B2 1.445(19) . ?
O5 N4 1.391(19) . ?
O5 B2 1.41(2) . ?
O6 B2 1.415(19) . ?
O6 N6 1.423(19) . ?
N1 C3 1.35(2) . ?
N2 C4 1.338(19) . ?
N3 C9 1.33(2) . ?
N4 C10 1.35(2) . ?
N5 C15 1.35(2) . ?
N6 C16 1.36(2) . ?
C1 C2 1.385(8) 79 ?
C1 C2 1.395(8) . ?
C1 B1 1.60(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.49(3) . ?
C3 C8 1.507(19) . ?
C4 C5 1.53(2) . ?
C5 C6 1.54(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.51(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.494(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.51(3) . ?
C9 C14 1.519(13) . ?
C10 C11 1.519(13) . ?
C11 C12 1.535(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.519(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.541(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.499(18) . ?
C15 C16 1.53(3) . ?
C16 C17 1.504(17) . ?
C17 C18 1.488(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.491(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.495(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 N7 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
N7 C22 1.3900 . ?
C22 C21 1.3900 . ?
C22 H22 0.9500 . ?
C21 C25 1.3900 . ?
C21 B2 1.59(3) . ?
C25 C24 1.3900 . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?

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
N7 Pd1 N7 90.0(8) 4_566 20_565 ?
N7 Pd1 N7 90.0(8) 4_566 17_556 ?
N7 Pd1 N7 178(2) 20_565 17_556 ?
N7 Pd1 N7 178(2) 4_566 . ?
N7 Pd1 N7 90.0(8) 20_565 . ?
N7 Pd1 N7 90.0(8) 17_556 . ?
N4 Fe1 N3 91.2(11) . . ?
N4 Fe1 N2 87.0(10) . . ?
N3 Fe1 N2 127.5(13) . . ?
N4 Fe1 N5 116.9(11) . . ?
N3 Fe1 N5 87.4(10) . . ?
N2 Fe1 N5 138.7(12) . . ?
N4 Fe1 N1 147.1(12) . . ?
N3 Fe1 N1 75.9(11) . . ?
N2 Fe1 N1 77.9(9) . . ?
N5 Fe1 N1 92.9(11) . . ?
N4 Fe1 N6 71.9(12) . . ?
N3 Fe1 N6 139.4(13) . . ?
N2 Fe1 N6 89.2(11) . . ?
N5 Fe1 N6 69.6(10) . . ?
N1 Fe1 N6 135.8(12) . . ?
N1 O1 B1 113.4(17) . . ?
N3 O2 B1 115(2) . . ?
N5 O3 B1 105(2) . . ?
N2 O4 B2 115.5(19) . . ?
N4 O5 B2 120(2) . . ?
B2 O6 N6 111(2) . . ?
C3 N1 O1 114.1(19) . . ?
C3 N1 Fe1 111.1(16) . . ?
O1 N1 Fe1 120.6(14) . . ?
C4 N2 O4 114.5(17) . . ?
C4 N2 Fe1 119.0(15) . . ?
O4 N2 Fe1 124.7(14) . . ?
C9 N3 O2 125(2) . . ?
C9 N3 Fe1 112.8(18) . . ?
O2 N3 Fe1 121.1(18) . . ?
C10 N4 O5 134(3) . . ?
C10 N4 Fe1 102.5(18) . . ?
O5 N4 Fe1 119.6(17) . . ?
C15 N5 O3 102.7(19) . . ?
C15 N5 Fe1 131.9(18) . . ?
O3 N5 Fe1 124.5(17) . . ?
C16 N6 O6 104.9(19) . . ?
C16 N6 Fe1 128.7(18) . . ?
O6 N6 Fe1 126.4(18) . . ?
C2 C1 C2 115(3) 79 . ?
C2 C1 B1 124(3) 79 . ?
C2 C1 B1 120(3) . . ?
C1 C2 C1 125(3) 58 . ?
C1 C2 H2 117.7 58 . ?
C1 C2 H2 117.7 . . ?
N1 C3 C4 106(2) . . ?
N1 C3 C8 123(2) . . ?
C4 C3 C8 118.3(17) . . ?
N2 C4 C3 108.5(17) . . ?
N2 C4 C5 126(2) . . ?
C3 C4 C5 120.2(16) . . ?
C4 C5 C6 112.6(14) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 114.3(16) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 114.5(16) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C3 115.9(15) . . ?
C7 C8 H8A 108.3 . . ?
C3 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C3 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
N3 C9 C10 106(2) . . ?
N3 C9 C14 119(2) . . ?
C10 C9 C14 134.4(18) . . ?
N4 C10 C9 122(2) . . ?
N4 C10 C11 127(3) . . ?
C9 C10 C11 107.7(18) . . ?
C10 C11 C12 113.4(17) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 115.0(16) . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 111.8(14) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C9 C14 C13 109.6(14) . . ?
C9 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C9 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N5 C15 C20 129(3) . . ?
N5 C15 C16 104(2) . . ?
C20 C15 C16 126(2) . . ?
N6 C16 C17 129(3) . . ?
N6 C16 C15 106(2) . . ?
C17 C16 C15 125(2) . . ?
C18 C17 C16 97(3) . . ?
C18 C17 H17A 112.3 . . ?
C16 C17 H17A 112.3 . . ?
C18 C17 H17B 112.3 . . ?
C16 C17 H17B 112.3 . . ?
H17A C17 H17B 109.9 . . ?
C17 C18 C19 145(3) . . ?
C17 C18 H18A 100.5 . . ?
C19 C18 H18A 100.5 . . ?
C17 C18 H18B 100.5 . . ?
C19 C18 H18B 100.5 . . ?
H18A C18 H18B 104.3 . . ?
C18 C19 C20 109(3) . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C15 109(3) . . ?
C19 C20 H20A 109.9 . . ?
C15 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C15 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N7 C23 C24 120.0 . . ?
N7 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 N7 C23 120.0 . . ?
C22 N7 Pd1 121.4(12) . . ?
C23 N7 Pd1 118.2(12) . . ?
C21 C22 N7 120.0 . . ?
C21 C22 H22 120.0 . . ?
N7 C22 H22 120.0 . . ?
C25 C21 C22 120.0 . . ?
C25 C21 B2 124.9(17) . . ?
C22 C21 B2 114.7(17) . . ?
C24 C25 C21 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21 C25 H25 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
O2 B1 O3 116(2) . . ?
O2 B1 O1 83.0(17) . . ?
O3 B1 O1 133(2) . . ?
O2 B1 C1 113(2) . . ?
O3 B1 C1 104.1(18) . . ?
O1 B1 C1 106.1(17) . . ?
O5 B2 O6 82.4(18) . . ?
O5 B2 O4 111(2) . . ?
O6 B2 O4 124(3) . . ?
O5 B2 C21 105(2) . . ?
O6 B2 C21 108(2) . . ?
O4 B2 C21 118(2) . . ?

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
B1 O1 N1 C3 -137(3) . . . . ?
B1 O1 N1 Fe1 -1(3) . . . . ?
B2 O4 N2 C4 146(3) . . . . ?
B2 O4 N2 Fe1 -19(3) . . . . ?
N4 Fe1 N2 C4 167(3) . . . . ?
N3 Fe1 N2 C4 78(3) . . . . ?
N5 Fe1 N2 C4 -64(3) . . . . ?
N1 Fe1 N2 C4 16(3) . . . . ?
N6 Fe1 N2 C4 -121(3) . . . . ?
N4 Fe1 N2 O4 -30(2) . . . . ?
N3 Fe1 N2 O4 -119(2) . . . . ?
N5 Fe1 N2 O4 99(2) . . . . ?
N1 Fe1 N2 O4 180(2) . . . . ?
N6 Fe1 N2 O4 42(2) . . . . ?
B1 O2 N3 C9 164(3) . . . . ?
B1 O2 N3 Fe1 -27(3) . . . . ?
N4 Fe1 N3 C9 -18(3) . . . . ?
N2 Fe1 N3 C9 69(3) . . . . ?
N5 Fe1 N3 C9 -135(3) . . . . ?
N1 Fe1 N3 C9 131(3) . . . . ?
N6 Fe1 N3 C9 -81(3) . . . . ?
N4 Fe1 N3 O2 171(2) . . . . ?
N2 Fe1 N3 O2 -102(2) . . . . ?
N5 Fe1 N3 O2 54(2) . . . . ?
N1 Fe1 N3 O2 -40(2) . . . . ?
N6 Fe1 N3 O2 108(3) . . . . ?
B2 O5 N4 C10 125(4) . . . . ?
B2 O5 N4 Fe1 -29(3) . . . . ?
N3 Fe1 N4 C10 19(2) . . . . ?
N2 Fe1 N4 C10 -108(2) . . . . ?
N5 Fe1 N4 C10 107(2) . . . . ?
N1 Fe1 N4 C10 -46(3) . . . . ?
N6 Fe1 N4 C10 162(3) . . . . ?
N3 Fe1 N4 O5 -180(2) . . . . ?
N2 Fe1 N4 O5 53(2) . . . . ?
N5 Fe1 N4 O5 -92(2) . . . . ?
N1 Fe1 N4 O5 115(2) . . . . ?
N6 Fe1 N4 O5 -37(2) . . . . ?
B1 O3 N5 C15 168(3) . . . . ?
B1 O3 N5 Fe1 -22(3) . . . . ?
B2 O6 N6 C16 172(3) . . . . ?
B2 O6 N6 Fe1 -7(3) . . . . ?
C2 C1 C2 C1 0.0(2) 79 . . 58 ?
B1 C1 C2 C1 -174.2(12) . . . 58 ?
O1 N1 C3 C4 -174(2) . . . . ?
Fe1 N1 C3 C4 45(3) . . . . ?
O1 N1 C3 C8 -33(5) . . . . ?
Fe1 N1 C3 C8 -174(3) . . . . ?
O4 N2 C4 C3 -161(3) . . . . ?
Fe1 N2 C4 C3 4(4) . . . . ?
O4 N2 C4 C5 -7(5) . . . . ?
Fe1 N2 C4 C5 158(3) . . . . ?
N1 C3 C4 N2 -31(4) . . . . ?
C8 C3 C4 N2 -175(3) . . . . ?
N1 C3 C4 C5 173(3) . . . . ?
C8 C3 C4 C5 29(6) . . . . ?
N2 C4 C5 C6 -158(3) . . . . ?
C3 C4 C5 C6 -6(5) . . . . ?
C4 C5 C6 C7 -35(4) . . . . ?
C5 C6 C7 C8 56(4) . . . . ?
C6 C7 C8 C3 -32(5) . . . . ?
N1 C3 C8 C7 -146(3) . . . . ?
C4 C3 C8 C7 -9(6) . . . . ?
O2 N3 C9 C10 -179(3) . . . . ?
Fe1 N3 C9 C10 10(4) . . . . ?
O2 N3 C9 C14 -6(6) . . . . ?
Fe1 N3 C9 C14 -177(3) . . . . ?
O5 N4 C10 C9 -176(3) . . . . ?
Fe1 N4 C10 C9 -19(4) . . . . ?
O5 N4 C10 C11 25(6) . . . . ?
Fe1 N4 C10 C11 -178(3) . . . . ?
N3 C9 C10 N4 7(5) . . . . ?
C14 C9 C10 N4 -165(4) . . . . ?
N3 C9 C10 C11 169(3) . . . . ?
C14 C9 C10 C11 -3(6) . . . . ?
N4 C10 C11 C12 -169(3) . . . . ?
C9 C10 C11 C12 30(4) . . . . ?
C10 C11 C12 C13 -61(4) . . . . ?
C11 C12 C13 C14 57(4) . . . . ?
N3 C9 C14 C13 -170(3) . . . . ?
C10 C9 C14 C13 1(6) . . . . ?
C12 C13 C14 C9 -26(4) . . . . ?
O3 N5 C15 C20 5(5) . . . . ?
Fe1 N5 C15 C20 -164(3) . . . . ?
O3 N5 C15 C16 172(2) . . . . ?
Fe1 N5 C15 C16 3(5) . . . . ?
O6 N6 C16 C17 -8(6) . . . . ?
Fe1 N6 C16 C17 171(3) . . . . ?
O6 N6 C16 C15 172(3) . . . . ?
Fe1 N6 C16 C15 -9(5) . . . . ?
N5 C15 C16 N6 3(4) . . . . ?
C20 C15 C16 N6 171(4) . . . . ?
N5 C15 C16 C17 -177(4) . . . . ?
C20 C15 C16 C17 -9(6) . . . . ?
N6 C16 C17 C18 175(4) . . . . ?
C15 C16 C17 C18 -5(5) . . . . ?
C16 C17 C18 C19 -2(8) . . . . ?
C17 C18 C19 C20 22(8) . . . . ?
C18 C19 C20 C15 -30(4) . . . . ?
N5 C15 C20 C19 -166(4) . . . . ?
C16 C15 C20 C19 29(5) . . . . ?
C24 C23 N7 C22 0.0 . . . . ?
C24 C23 N7 Pd1 -172.7(15) . . . . ?
C23 N7 C22 C21 0.0 . . . . ?
Pd1 N7 C22 C21 172.4(15) . . . . ?
N7 C22 C21 C25 0.0 . . . . ?
N7 C22 C21 B2 173(2) . . . . ?
C22 C21 C25 C24 0.0 . . . . ?
B2 C21 C25 C24 -173(2) . . . . ?
C21 C25 C24 C23 0.0 . . . . ?
N7 C23 C24 C25 0.0 . . . . ?
N3 O2 B1 O3 -46(3) . . . . ?
N3 O2 B1 O1 89(2) . . . . ?
N3 O2 B1 C1 -167(2) . . . . ?
N5 O3 B1 O2 68(3) . . . . ?
N5 O3 B1 O1 -37(4) . . . . ?
N5 O3 B1 C1 -166(2) . . . . ?
N1 O1 B1 O2 -68(2) . . . . ?
N1 O1 B1 O3 51(4) . . . . ?
N1 O1 B1 C1 179(2) . . . . ?
C2 C1 B1 O2 167.1(12) 79 . . . ?
C2 C1 B1 O2 -19(2) . . . . ?
C2 C1 B1 O3 40(2) 79 . . . ?
C2 C1 B1 O3 -145.9(13) . . . . ?
C2 C1 B1 O1 -103.7(18) 79 . . . ?
C2 C1 B1 O1 70(2) . . . . ?
N4 O5 B2 O6 91(3) . . . . ?
N4 O5 B2 O4 -33(3) . . . . ?
N4 O5 B2 C21 -163(2) . . . . ?
N6 O6 B2 O5 -61(2) . . . . ?
N6 O6 B2 O4 50(3) . . . . ?
N6 O6 B2 C21 -164(2) . . . . ?
N2 O4 B2 O5 57(3) . . . . ?
N2 O4 B2 O6 -38(4) . . . . ?
N2 O4 B2 C21 179(2) . . . . ?
C25 C21 B2 O5 -53(3) . . . . ?
C22 C21 B2 O5 134.4(17) . . . . ?
C25 C21 B2 O6 34(3) . . . . ?
C22 C21 B2 O6 -138.9(17) . . . . ?
C25 C21 B2 O4 -177.7(19) . . . . ?
C22 C21 B2 O4 9(3) . . . . ?

_refine_diff_density_max         2.202
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.122



