# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2033258'
loop_
_audit_author_name
_audit_author_address
'Xiaofang Zhai'
;Shandong University
China
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2021-01-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H22 B Fe N'
_chemical_formula_sum            'C12 H22 B Fe N'
_chemical_formula_weight         246.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCNB
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.5601(3)
_cell_length_b                   7.39591(20)
_cell_length_c                   14.8102(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.207(3)
_cell_angle_gamma                90
_cell_volume                     1361.68(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4680
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6944
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_min         1.636
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -52.00   1.00    0.10    --  -48.45  98.00  74.00   26
  2  ω     49.00  80.00   1.00    0.10    --   48.45 -98.00 -32.00   31
  3  ω   -159.00-103.00   1.00    0.70    --  -86.25 -98.00 -32.00   56
  4  ω    -73.00 -48.00   1.00    0.70    --  -86.25  98.00  74.00   25
  5  ω    105.00 161.00   1.00    0.70    --  107.75  98.00  74.00   56
  6  ω     56.00  82.00   1.00    0.70    --  107.75 -98.00 -32.00   26
  7  ω    -42.00   6.00   1.00    0.10    --  -48.45  98.00  74.00   48
  8  ω    -56.00  25.00   1.00    0.10    --  -48.45  37.00 -30.00   81
  9  ω   -116.00 -73.00   1.00    0.10    --  -48.45-125.00 120.00   43
 10  ω   -156.00 -89.00   1.00    0.70    --  -86.25 -99.00  30.00   67
 11  ω     68.00 119.00   1.00    0.70    --  107.75 -19.00 -90.00   51
 12  ω     39.00 126.00   1.00    0.70    --  107.75 -77.00 -30.00   87
 13  ω     35.00 109.00   1.00    0.70    --  107.75 -99.00-180.00   74
 14  ω     81.00 106.00   1.00    0.70    --  107.75 -37.00  90.00   25
 15  ω     32.00  63.00   1.00    0.70    --  107.75 -19.00 -90.00   31
 16  ω     38.00  76.00   1.00    0.70    --  107.75 -37.00  90.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032868000
_diffrn_orient_matrix_UB_12      -0.1841515000
_diffrn_orient_matrix_UB_13      0.0481359000
_diffrn_orient_matrix_UB_21      0.0910784000
_diffrn_orient_matrix_UB_22      -0.0693979000
_diffrn_orient_matrix_UB_23      -0.0504721000
_diffrn_orient_matrix_UB_31      0.0841366000
_diffrn_orient_matrix_UB_32      0.0680859000
_diffrn_orient_matrix_UB_33      0.0785181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2014
_reflns_number_total             2400
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+2.3290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C4AA \\sim C23 \\sim C1AA \\sim
C32 \\sim C3AA: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C6 \\sim C28 \\sim C7 \\sim C2AA \\sim C8 \\sim C35: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
C9 \\sim C0AA: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C13 \\sim C10: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
3. Others
 Sof(C2)=Sof(C1)=Sof(C5)=Sof(C4)=Sof(C3)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(1)
 Sof(C4AA)=Sof(C3AA)=Sof(C23)=Sof(C1AA)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=
 Sof(H0AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C32)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C0AA(H0AA,H0AB,H0AC), C2AA(H2AA,H2AB,H2AC), C13(H13A,
 H13B,H13C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C7(H7A,H7B,H7C), C6(H6A,
 H6B,H6C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27869(3) 0.91524(6) 0.45781(3) 0.02592(18) Uani 1 1 d . . . . .
N1 N 0.3840(2) 0.7690(4) 0.52937(19) 0.0294(6) Uani 1 1 d . . . . .
C4AA C 0.1158(5) 0.9221(12) 0.4364(6) 0.0284(11) Uani 0.580(5) 1 d . U P A 1
C3AA C 0.1631(6) 1.1043(11) 0.4268(5) 0.0277(11) Uani 0.580(5) 1 d . U P A 1
C12 C 0.5232(3) 0.5960(6) 0.6448(3) 0.0397(9) Uani 1 1 d . . . . .
H12A H 0.5492 0.4916 0.6162 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.4893 0.5587 0.6959 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.5824 0.6748 0.6655 0.060 Uiso 1 1 calc GR . . . .
C11 C 0.4455(3) 0.6913(5) 0.5794(2) 0.0299(7) Uani 1 1 d . . . . .
C23 C 0.1498(5) 0.8613(9) 0.5253(6) 0.0243(11) Uani 0.580(5) 1 d . U P A 1
C1AA C 0.2163(5) 0.9915(10) 0.5738(5) 0.0258(11) Uani 0.580(5) 1 d . U P A 1
C0AA C 0.1477(10) 1.2204(18) 0.3457(8) 0.084(4) Uani 0.580(5) 1 d . U P A 1
H0AA H 0.2112 1.2917 0.3437 0.126 Uiso 0.580(5) 1 calc GR . P A 1
H0AB H 0.0873 1.2989 0.3483 0.126 Uiso 0.580(5) 1 calc GR . P A 1
H0AC H 0.1345 1.1466 0.2919 0.126 Uiso 0.580(5) 1 calc GR . P A 1
B1 B 0.3584(4) 0.9115(6) 0.3421(3) 0.0382(9) Uani 1 1 d . . . . .
C2AA C 0.2686(8) 0.9790(17) 0.6716(5) 0.069(3) Uani 0.580(5) 1 d . U P A 1
H2AA H 0.2691 0.8552 0.6912 0.103 Uiso 0.580(5) 1 calc GR . P A 1
H2AB H 0.2288 1.0508 0.7092 0.103 Uiso 0.580(5) 1 calc GR . P A 1
H2AC H 0.3411 1.0229 0.6767 0.103 Uiso 0.580(5) 1 calc GR . P A 1
C13 C 0.0451(7) 0.8261(19) 0.3618(7) 0.083(4) Uani 0.580(5) 1 d . U P A 1
H13A H 0.0592 0.8705 0.3038 0.125 Uiso 0.580(5) 1 calc GR . P A 1
H13B H -0.0290 0.8475 0.3679 0.125 Uiso 0.580(5) 1 calc GR . P A 1
H13C H 0.0595 0.6987 0.3658 0.125 Uiso 0.580(5) 1 calc GR . P A 1
C28 C 0.1160(8) 0.6839(11) 0.5648(9) 0.078(3) Uani 0.580(5) 1 d . U P A 1
H28A H 0.1087 0.5926 0.5183 0.116 Uiso 0.580(5) 1 calc GR . P A 1
H28B H 0.0484 0.6999 0.5870 0.116 Uiso 0.580(5) 1 calc GR . P A 1
H28C H 0.1696 0.6471 0.6142 0.116 Uiso 0.580(5) 1 calc GR . P A 1
C32 C 0.2245(7) 1.1390(12) 0.5122(5) 0.0278(11) Uani 0.580(5) 1 d . U P A 1
C35 C 0.2905(11) 1.3087(14) 0.5389(9) 0.076(4) Uani 0.580(5) 1 d . U P A 1
H35A H 0.3655 1.2781 0.5495 0.114 Uiso 0.580(5) 1 calc GR . P A 1
H35B H 0.2696 1.3590 0.5934 0.114 Uiso 0.580(5) 1 calc GR . P A 1
H35C H 0.2779 1.3958 0.4905 0.114 Uiso 0.580(5) 1 calc GR . P A 1
C2 C 0.1828(8) 0.9451(16) 0.5604(8) 0.0275(12) Uani 0.420(5) 1 d . U P A 2
C1 C 0.1234(7) 0.8682(13) 0.4840(10) 0.0264(12) Uani 0.420(5) 1 d . U P A 2
C5 C 0.1210(7) 0.9991(16) 0.4102(6) 0.0250(12) Uani 0.420(5) 1 d . U P A 2
C4 C 0.1833(8) 1.1510(15) 0.4456(8) 0.0253(12) Uani 0.420(5) 1 d . U P A 2
C3 C 0.2220(10) 1.1174(19) 0.5395(7) 0.0271(13) Uani 0.420(5) 1 d . U P A 2
C7 C 0.2105(13) 0.874(2) 0.6556(9) 0.081(4) Uani 0.420(5) 1 d . U P A 2
H7A H 0.1767 0.7582 0.6601 0.121 Uiso 0.420(5) 1 calc GR . P A 2
H7B H 0.1856 0.9566 0.6978 0.121 Uiso 0.420(5) 1 calc GR . P A 2
H7C H 0.2871 0.8602 0.6697 0.121 Uiso 0.420(5) 1 calc GR . P A 2
C6 C 0.0666(11) 0.6926(15) 0.4825(14) 0.082(4) Uani 0.420(5) 1 d . U P A 2
H6A H 0.0636 0.6389 0.4231 0.124 Uiso 0.420(5) 1 calc GR . P A 2
H6B H -0.0051 0.7115 0.4958 0.124 Uiso 0.420(5) 1 calc GR . P A 2
H6C H 0.1046 0.6135 0.5274 0.124 Uiso 0.420(5) 1 calc GR . P A 2
C10 C 0.0620(10) 0.969(2) 0.3157(9) 0.080(4) Uani 0.420(5) 1 d . U P A 2
H10A H 0.0928 1.0436 0.2732 0.120 Uiso 0.420(5) 1 calc GR . P A 2
H10B H -0.0125 0.9993 0.3143 0.120 Uiso 0.420(5) 1 calc GR . P A 2
H10C H 0.0681 0.8440 0.2992 0.120 Uiso 0.420(5) 1 calc GR . P A 2
C9 C 0.1943(12) 1.3143(18) 0.3847(11) 0.068(4) Uani 0.420(5) 1 d . U P A 2
H9A H 0.2535 1.3878 0.4115 0.102 Uiso 0.420(5) 1 calc GR . P A 2
H9B H 0.1292 1.3841 0.3786 0.102 Uiso 0.420(5) 1 calc GR . P A 2
H9C H 0.2070 1.2738 0.3256 0.102 Uiso 0.420(5) 1 calc GR . P A 2
C8 C 0.2916(14) 1.253(2) 0.5950(12) 0.078(4) Uani 0.420(5) 1 d . U P A 2
H8A H 0.3582 1.1969 0.6202 0.117 Uiso 0.420(5) 1 calc GR . P A 2
H8B H 0.2554 1.2961 0.6437 0.117 Uiso 0.420(5) 1 calc GR . P A 2
H8C H 0.3058 1.3524 0.5569 0.117 Uiso 0.420(5) 1 calc GR . P A 2
H1A H 0.438(4) 0.838(7) 0.334(3) 0.060(13) Uiso 1 1 d . . . . .
H1B H 0.375(3) 1.012(5) 0.411(2) 0.024(8) Uiso 1 1 d . . . . .
H1C H 0.287(3) 0.804(6) 0.362(3) 0.044(11) Uiso 1 1 d . . . . .
H1D H 0.323(3) 0.987(6) 0.281(3) 0.051(12) Uiso 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 N1 1.908(3) . ?
Fe1 C4AA 2.026(6) . ?
Fe1 C3AA 2.021(7) . ?
Fe1 C23 2.060(6) . ?
Fe1 C1AA 2.065(7) . ?
Fe1 B1 2.104(4) . ?
Fe1 C32 2.002(9) . ?
Fe1 C2 2.082(10) . ?
Fe1 C1 2.071(9) . ?
Fe1 C5 2.099(8) . ?
Fe1 C4 2.109(11) . ?
Fe1 C3 2.110(12) . ?
Fe1 H1B 1.64(3) . ?
Fe1 H1C 1.66(4) . ?
N1 C11 1.146(4) . ?
C4AA C3AA 1.488(12) . ?
C4AA C23 1.399(9) . ?
C4AA C13 1.494(10) . ?
C3AA C0AA 1.468(13) . ?
C3AA C32 1.407(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C11 1.455(5) . ?
C23 C1AA 1.403(9) . ?
C23 C28 1.522(10) . ?
C1AA C2AA 1.506(10) . ?
C1AA C32 1.435(10) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
B1 H1A 1.16(5) . ?
B1 H1B 1.25(3) . ?
B1 H1C 1.26(4) . ?
B1 H1D 1.10(4) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 C35 1.525(15) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C2 C1 1.386(15) . ?
C2 C3 1.417(17) . ?
C2 C7 1.499(17) . ?
C1 C5 1.457(14) . ?
C1 C6 1.480(14) . ?
C5 C4 1.426(13) . ?
C5 C10 1.505(14) . ?
C4 C3 1.427(14) . ?
C4 C9 1.526(17) . ?
C3 C8 1.50(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
N1 Fe1 C4AA 134.9(3) . . ?
N1 Fe1 C3AA 159.5(2) . . ?
N1 Fe1 C23 98.7(2) . . ?
N1 Fe1 C1AA 90.5(2) . . ?
N1 Fe1 B1 94.15(15) . . ?
N1 Fe1 C32 119.6(3) . . ?
N1 Fe1 C2 94.7(3) . . ?
N1 Fe1 C1 113.4(4) . . ?
N1 Fe1 C5 154.1(3) . . ?
N1 Fe1 C4 148.9(3) . . ?
N1 Fe1 C3 110.3(3) . . ?
N1 Fe1 H1B 89.4(11) . . ?
N1 Fe1 H1C 94.0(13) . . ?
C4AA Fe1 C23 40.0(3) . . ?
C4AA Fe1 C1AA 68.2(3) . . ?
C4AA Fe1 B1 117.4(3) . . ?
C4AA Fe1 H1B 135.2(12) . . ?
C4AA Fe1 H1C 93.8(13) . . ?
C3AA Fe1 C4AA 43.1(3) . . ?
C3AA Fe1 C23 69.8(3) . . ?
C3AA Fe1 C1AA 69.8(3) . . ?
C3AA Fe1 B1 103.5(3) . . ?
C3AA Fe1 H1B 98.6(12) . . ?
C3AA Fe1 H1C 106.4(14) . . ?
C23 Fe1 C1AA 39.8(3) . . ?
C23 Fe1 B1 153.0(3) . . ?
C23 Fe1 H1B 165.3(12) . . ?
C23 Fe1 H1C 118.1(14) . . ?
C1AA Fe1 B1 164.1(3) . . ?
C1AA Fe1 H1B 128.6(12) . . ?
C1AA Fe1 H1C 157.8(14) . . ?
B1 Fe1 C4 105.8(4) . . ?
B1 Fe1 C3 135.6(4) . . ?
B1 Fe1 H1B 36.4(12) . . ?
B1 Fe1 H1C 36.9(14) . . ?
C32 Fe1 C4AA 69.4(3) . . ?
C32 Fe1 C3AA 41.0(3) . . ?
C32 Fe1 C23 68.2(3) . . ?
C32 Fe1 C1AA 41.3(3) . . ?
C32 Fe1 B1 124.6(3) . . ?
C32 Fe1 H1B 97.1(13) . . ?
C32 Fe1 H1C 145.4(14) . . ?
C2 Fe1 B1 171.1(3) . . ?
C2 Fe1 C5 66.2(4) . . ?
C2 Fe1 C4 66.0(5) . . ?
C2 Fe1 C3 39.5(5) . . ?
C2 Fe1 H1B 143.3(13) . . ?
C2 Fe1 H1C 142.4(14) . . ?
C1 Fe1 B1 136.1(4) . . ?
C1 Fe1 C2 39.0(4) . . ?
C1 Fe1 C5 40.9(4) . . ?
C1 Fe1 C4 67.4(4) . . ?
C1 Fe1 C3 66.9(5) . . ?
C1 Fe1 H1B 157.1(12) . . ?
C1 Fe1 H1C 104.7(14) . . ?
C5 Fe1 B1 105.4(3) . . ?
C5 Fe1 C4 39.6(4) . . ?
C5 Fe1 C3 66.6(4) . . ?
C5 Fe1 H1B 116.3(12) . . ?
C5 Fe1 H1C 91.9(13) . . ?
C4 Fe1 C3 39.6(4) . . ?
C4 Fe1 H1B 92.6(12) . . ?
C4 Fe1 H1C 116.3(14) . . ?
C3 Fe1 H1B 105.3(13) . . ?
C3 Fe1 H1C 155.7(14) . . ?
H1B Fe1 H1C 73.2(18) . . ?
C11 N1 Fe1 173.4(3) . . ?
C3AA C4AA Fe1 68.2(4) . . ?
C3AA C4AA C13 124.3(10) . . ?
C23 C4AA Fe1 71.3(3) . . ?
C23 C4AA C3AA 108.0(6) . . ?
C23 C4AA C13 127.8(10) . . ?
C13 C4AA Fe1 125.7(5) . . ?
C4AA C3AA Fe1 68.6(4) . . ?
C0AA C3AA Fe1 126.7(6) . . ?
C0AA C3AA C4AA 126.9(9) . . ?
C32 C3AA Fe1 68.8(5) . . ?
C32 C3AA C4AA 104.8(8) . . ?
C32 C3AA C0AA 128.3(9) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
N1 C11 C12 178.5(4) . . ?
C4AA C23 Fe1 68.7(4) . . ?
C4AA C23 C1AA 109.9(6) . . ?
C4AA C23 C28 125.1(9) . . ?
C1AA C23 Fe1 70.3(4) . . ?
C1AA C23 C28 125.0(8) . . ?
C28 C23 Fe1 129.5(5) . . ?
C23 C1AA Fe1 69.9(4) . . ?
C23 C1AA C2AA 126.6(8) . . ?
C23 C1AA C32 106.7(7) . . ?
C2AA C1AA Fe1 128.2(5) . . ?
C32 C1AA Fe1 67.0(5) . . ?
C32 C1AA C2AA 126.7(8) . . ?
C3AA C0AA H0AA 109.5 . . ?
C3AA C0AA H0AB 109.5 . . ?
C3AA C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
Fe1 B1 H1A 127(2) . . ?
Fe1 B1 H1B 51.3(16) . . ?
Fe1 B1 H1C 51.9(19) . . ?
Fe1 B1 H1D 119(2) . . ?
H1A B1 H1B 108(3) . . ?
H1A B1 H1C 112(3) . . ?
H1A B1 H1D 114(3) . . ?
H1B B1 H1C 103(2) . . ?
H1B B1 H1D 111(3) . . ?
H1C B1 H1D 107(3) . . ?
C1AA C2AA H2AA 109.5 . . ?
C1AA C2AA H2AB 109.5 . . ?
C1AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C4AA C13 H13A 109.5 . . ?
C4AA C13 H13B 109.5 . . ?
C4AA C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3AA C32 Fe1 70.3(5) . . ?
C3AA C32 C1AA 110.7(9) . . ?
C3AA C32 C35 126.2(9) . . ?
C1AA C32 Fe1 71.7(5) . . ?
C1AA C32 C35 123.1(8) . . ?
C35 C32 Fe1 125.5(7) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 C2 Fe1 70.1(6) . . ?
C1 C2 C3 110.7(10) . . ?
C1 C2 C7 130.5(13) . . ?
C3 C2 Fe1 71.3(6) . . ?
C3 C2 C7 118.8(13) . . ?
C7 C2 Fe1 124.6(8) . . ?
C2 C1 Fe1 70.9(5) . . ?
C2 C1 C5 106.9(8) . . ?
C2 C1 C6 125.1(14) . . ?
C5 C1 Fe1 70.6(5) . . ?
C5 C1 C6 127.8(14) . . ?
C6 C1 Fe1 127.5(7) . . ?
C1 C5 Fe1 68.5(5) . . ?
C1 C5 C10 123.6(12) . . ?
C4 C5 Fe1 70.6(6) . . ?
C4 C5 C1 107.2(10) . . ?
C4 C5 C10 129.1(12) . . ?
C10 C5 Fe1 125.7(6) . . ?
C5 C4 Fe1 69.8(5) . . ?
C5 C4 C3 108.3(12) . . ?
C5 C4 C9 119.8(12) . . ?
C3 C4 Fe1 70.3(7) . . ?
C3 C4 C9 131.8(12) . . ?
C9 C4 Fe1 127.4(8) . . ?
C2 C3 Fe1 69.2(7) . . ?
C2 C3 C4 106.8(12) . . ?
C2 C3 C8 132.5(12) . . ?
C4 C3 Fe1 70.2(6) . . ?
C4 C3 C8 120.7(13) . . ?
C8 C3 Fe1 124.8(10) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
Fe1 C4AA C3AA C0AA 120.5(8) . . . . ?
Fe1 C4AA C3AA C32 -59.7(5) . . . . ?
Fe1 C4AA C23 C1AA 58.3(4) . . . . ?
Fe1 C4AA C23 C28 -124.0(6) . . . . ?
Fe1 C3AA C32 C1AA -60.6(6) . . . . ?
Fe1 C3AA C32 C35 120.2(10) . . . . ?
Fe1 C23 C1AA C2AA -123.3(7) . . . . ?
Fe1 C23 C1AA C32 57.0(5) . . . . ?
Fe1 C1AA C32 C3AA 59.7(5) . . . . ?
Fe1 C1AA C32 C35 -121.0(9) . . . . ?
Fe1 C2 C1 C5 -61.8(6) . . . . ?
Fe1 C2 C1 C6 123.0(9) . . . . ?
Fe1 C2 C3 C4 60.4(7) . . . . ?
Fe1 C2 C3 C8 -118.7(15) . . . . ?
Fe1 C1 C5 C4 -60.2(6) . . . . ?
Fe1 C1 C5 C10 119.5(9) . . . . ?
Fe1 C5 C4 C3 -60.0(7) . . . . ?
Fe1 C5 C4 C9 122.3(9) . . . . ?
Fe1 C4 C3 C2 -59.8(7) . . . . ?
Fe1 C4 C3 C8 119.5(12) . . . . ?
C4AA C3AA C32 Fe1 59.6(4) . . . . ?
C4AA C3AA C32 C1AA -1.0(8) . . . . ?
C4AA C3AA C32 C35 179.7(9) . . . . ?
C4AA C23 C1AA Fe1 -57.3(4) . . . . ?
C4AA C23 C1AA C2AA 179.4(7) . . . . ?
C4AA C23 C1AA C32 -0.4(7) . . . . ?
C3AA C4AA C23 Fe1 -58.6(4) . . . . ?
C3AA C4AA C23 C1AA -0.3(7) . . . . ?
C3AA C4AA C23 C28 177.4(6) . . . . ?
C23 C4AA C3AA Fe1 60.5(4) . . . . ?
C23 C4AA C3AA C0AA -179.0(8) . . . . ?
C23 C4AA C3AA C32 0.8(7) . . . . ?
C23 C1AA C32 Fe1 -58.8(4) . . . . ?
C23 C1AA C32 C3AA 0.9(8) . . . . ?
C23 C1AA C32 C35 -179.8(8) . . . . ?
C0AA C3AA C32 Fe1 -120.7(9) . . . . ?
C0AA C3AA C32 C1AA 178.8(8) . . . . ?
C0AA C3AA C32 C35 -0.5(15) . . . . ?
C2AA C1AA C32 Fe1 121.4(8) . . . . ?
C2AA C1AA C32 C3AA -178.9(7) . . . . ?
C2AA C1AA C32 C35 0.4(13) . . . . ?
C13 C4AA C3AA Fe1 -119.3(6) . . . . ?
C13 C4AA C3AA C0AA 1.3(11) . . . . ?
C13 C4AA C3AA C32 -178.9(7) . . . . ?
C13 C4AA C23 Fe1 121.1(7) . . . . ?
C13 C4AA C23 C1AA 179.4(7) . . . . ?
C13 C4AA C23 C28 -2.9(10) . . . . ?
C28 C23 C1AA Fe1 125.0(6) . . . . ?
C28 C23 C1AA C2AA 1.7(11) . . . . ?
C28 C23 C1AA C32 -178.0(6) . . . . ?
C2 C1 C5 Fe1 62.0(6) . . . . ?
C2 C1 C5 C4 1.8(10) . . . . ?
C2 C1 C5 C10 -178.6(8) . . . . ?
C1 C2 C3 Fe1 -59.2(7) . . . . ?
C1 C2 C3 C4 1.2(12) . . . . ?
C1 C2 C3 C8 -177.9(13) . . . . ?
C1 C5 C4 Fe1 58.9(6) . . . . ?
C1 C5 C4 C3 -1.0(11) . . . . ?
C1 C5 C4 C9 -178.7(9) . . . . ?
C5 C4 C3 Fe1 59.7(7) . . . . ?
C5 C4 C3 C2 -0.1(12) . . . . ?
C5 C4 C3 C8 179.2(11) . . . . ?
C3 C2 C1 Fe1 59.9(7) . . . . ?
C3 C2 C1 C5 -1.8(11) . . . . ?
C3 C2 C1 C6 -177.1(10) . . . . ?
C7 C2 C1 Fe1 -119.0(11) . . . . ?
C7 C2 C1 C5 179.2(10) . . . . ?
C7 C2 C1 C6 4.0(16) . . . . ?
C7 C2 C3 Fe1 119.9(9) . . . . ?
C7 C2 C3 C4 -179.7(10) . . . . ?
C7 C2 C3 C8 1(2) . . . . ?
C6 C1 C5 Fe1 -123.0(10) . . . . ?
C6 C1 C5 C4 176.8(9) . . . . ?
C6 C1 C5 C10 -3.5(14) . . . . ?
C10 C5 C4 Fe1 -120.7(10) . . . . ?
C10 C5 C4 C3 179.3(10) . . . . ?
C10 C5 C4 C9 1.6(15) . . . . ?
C9 C4 C3 Fe1 -123.0(12) . . . . ?
C9 C4 C3 C2 177.3(11) . . . . ?
C9 C4 C3 C8 -3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.133
_oxdiff_exptl_absorpt_empirical_full_min 0.706
####################################################################### 
# 
# 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_complex-3H
_database_code_depnum_ccdc_archive 'CCDC 2033261'
loop_
_audit_author_name
_audit_author_address
'Xiaofang Zhai'
;Shandong University
China
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2021-01-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C28 H32 B Fe N P, C32 H12 B F22.5, 2(C4 H8 O), 0.75(F2)'
_chemical_formula_sum            'C68 H60 B2 F24 Fe N O2 P'
_chemical_formula_weight         1487.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         FePNBF
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9415(3)
_cell_length_b                   14.6375(4)
_cell_length_c                   19.3031(5)
_cell_angle_alpha                103.817(2)
_cell_angle_beta                 92.601(2)
_cell_angle_gamma                92.604(2)
_cell_volume                     3541.17(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14563
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.1580
_cell_measurement_theta_min      3.0670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic intense blue'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35930
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -39.00   1.00    0.35    --  -48.45 137.00-122.00   60
  2  ω   -110.00 -67.00   1.00    0.35    --  -48.45-133.00  -8.00   43
  3  ω   -102.00 -64.00   1.00    0.35    --  -48.45-137.00 174.00   38
  4  ω     38.00  69.00   1.00    0.35    --   48.45-133.00  -8.00   31
  5  ω     56.00  83.00   1.00    0.35    --   48.45-137.00 174.00   27
  6  ω    -61.00 -35.00   1.00    3.00    --  -86.25 137.00-122.00   26
  7  ω   -100.00 -74.00   1.00    3.00    --  -86.25 137.00-122.00   26
  8  ω    -97.00 -56.00   1.00    3.00    --  -86.25 133.00  60.00   41
  9  ω    141.00 167.00   1.00    3.00    --  106.49 137.00-122.00   26
 10  ω     85.00 139.00   1.00    3.00    --  106.49 137.00-122.00   54
 11  ω     97.00 122.00   1.00    3.00    --  106.49-133.00  -8.00   25
 12  ω     95.00 126.00   1.00    3.00    --  106.49-137.00 174.00   31
 13  ω     38.00  94.00   1.00    3.00    --  106.49-137.00 174.00   56
 14  ω     91.00 167.00   1.00    3.00    --  106.49 133.00  60.00   76
 15  ω   -120.00 -26.00   1.00    0.35    --  -48.45 -77.00 150.00   94
 16  ω    -96.00 -40.00   1.00    0.35    --  -48.45 133.00  60.00   56
 17  ω     26.00 121.00   1.00    0.35    --   48.45  77.00  60.00   95
 18  ω    -99.00 -63.00   1.00    3.00    --  -86.25-137.00 174.00   36
 19  ω   -125.00-100.00   1.00    3.00    --  -86.25-133.00  -8.00   25
 20  ω   -157.00 -73.00   1.00    3.00    --  -86.25 -38.00  30.00   84
 21  ω     34.00 121.00   1.00    3.00    --  106.49 -57.00 -60.00   87
 22  ω     36.00 120.00   1.00    3.00    --  106.49 -38.00 -60.00   84
 23  ω     74.00 120.00   1.00    3.00    --  106.49 -38.00 120.00   46
 24  ω     76.00 121.00   1.00    3.00    --  106.49 -57.00 150.00   45
 25  ω     38.00  73.00   1.00    3.00    --  106.49 -57.00 150.00   35
 26  ω     34.00  60.00   1.00    3.00    --  106.49 -38.00 120.00   26
 27  ω    131.00 178.00   1.00    3.00    --  106.49  19.00-120.00   47
 28  ω     32.00 116.00   1.00    3.00    --  106.49 -19.00-150.00   84
 29  ω     96.00 177.00   1.00    3.00    --  106.49 125.00 -60.00   81
 30  ω     95.00 123.00   1.00    3.00    --  106.49  19.00-120.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081146000
_diffrn_orient_matrix_UB_12      -0.0229691000
_diffrn_orient_matrix_UB_13      0.0738253000
_diffrn_orient_matrix_UB_21      -0.0050827000
_diffrn_orient_matrix_UB_22      0.1053841000
_diffrn_orient_matrix_UB_23      0.0364090000
_diffrn_orient_matrix_UB_31      -0.1189792000
_diffrn_orient_matrix_UB_32      -0.0123857000
_diffrn_orient_matrix_UB_33      -0.0013078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10145
_reflns_number_total             12459
_reflns_odcompleteness_completeness 98.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         12459
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1493P)²+3.1167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2379
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C65, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F58, F1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
F1 \\sim C65: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(F1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(F1) \\sim Ueq, Uanis(F58) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(F1) \\sim Ueq, Uanis(F57) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.05
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: F58(0.5) F57(0.5) H2AA(0.5) H2AB(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) F2(0.5) F1(0.5)
 F0AA(0.5) F2AA(0.5) F1AA(0.5) F3(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C45(H45), C3AA(H3AA), C47(H47), C7AA(H7AA), C43(H43), C37(H37),
 C41(H41), C39(H39), C34(H34), C32(H32), C18(H18), C13(H13), C6AA(H6AA),
 C22(H22), C24(H24), C15(H15), C14(H14), C28(H28), C16(H16), C30(H30), C20(H20),
  C26(H26), C19(H19), C21(H21), C25(H25), C27(H27), C83(H83), C97(H97),
 C99(H99), C2AA(H2AA), C2AA(H2AB)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C100(H10D,H10E,H10F), C82(H82A,H82B,H82C), C96(H96A,H96B,H96C),
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.48016(4) 0.28060(4) 0.76877(3) 0.03077(18) Uani 1 1 d . . . . .
P1 P 0.48765(7) 0.17060(6) 0.66940(5) 0.0300(2) Uani 1 1 d . . . . .
F49 F -0.2833(2) 0.6245(3) 0.61154(14) 0.0682(9) Uani 1 1 d . . . . .
F75 F 0.1031(2) 0.5187(2) 0.96400(17) 0.0686(8) Uani 1 1 d . . . . .
F76 F 0.1765(3) 0.4196(2) 0.8881(2) 0.0793(10) Uani 1 1 d . . . . .
F79 F 0.4863(2) 0.7476(3) 0.8279(2) 0.0813(10) Uani 1 1 d . . . . .
F71 F 0.0941(3) 1.1143(2) 0.8868(2) 0.0887(11) Uani 1 1 d . . . . .
F80 F 0.4135(2) 0.8530(2) 0.8988(2) 0.0870(11) Uani 1 1 d . . . . .
F62 F -0.0677(2) 0.3726(2) 0.5576(2) 0.0920(13) Uani 1 1 d . . . . .
F63 F 0.0455(4) 0.3326(3) 0.48519(19) 0.1027(14) Uani 1 1 d . . . . .
N1 N 0.6994(2) 0.1849(2) 0.76176(18) 0.0401(7) Uani 1 1 d . . . . .
H1 H 0.7383 0.1547 0.7848 0.048 Uiso 1 1 calc R . . . .
F64 F 0.0626(4) 0.3064(2) 0.5871(3) 0.1143(17) Uani 1 1 d . . . . .
F81 F 0.4915(3) 0.7453(3) 0.9359(2) 0.1057(16) Uani 1 1 d . . . . .
F77 F 0.2651(3) 0.4984(4) 0.9799(3) 0.1167(19) Uani 1 1 d . . . . .
F53 F -0.2830(3) 0.6687(4) 0.94451(17) 0.1088(17) Uani 1 1 d . . . . .
O84 O 0.6829(3) 0.0192(3) 0.8125(2) 0.0736(10) Uani 1 1 d . . . . .
C46 C -0.1717(3) 0.6873(3) 0.85573(19) 0.0332(8) Uani 1 1 d . . . A 1
C45 C -0.2522(3) 0.6683(3) 0.8035(2) 0.0336(8) Uani 1 1 d . . . A 1
H45 H -0.3209 0.6678 0.8157 0.040 Uiso 1 1 calc R . . A 1
C33 C 0.0866(3) 0.7962(3) 0.74462(19) 0.0309(7) Uani 1 1 d . . . B 1
C44 C -0.2272(3) 0.6499(3) 0.73280(19) 0.0327(8) Uani 1 1 d . . . A 1
C36 C 0.1076(3) 0.6139(3) 0.67033(18) 0.0300(7) Uani 1 1 d . . . C 1
C3AA C 0.1462(3) 0.5947(3) 0.8420(2) 0.0344(8) Uani 1 1 d . . . D 1
H3AA H 0.0847 0.5573 0.8322 0.041 Uiso 1 1 calc R . . D 1
C47 C -0.0693(3) 0.6877(3) 0.83713(18) 0.0310(7) Uani 1 1 d . . . A 1
H47 H -0.0169 0.7003 0.8733 0.037 Uiso 1 1 calc R . . A 1
F50 F -0.3567(4) 0.5422(4) 0.6699(2) 0.127(2) Uani 1 1 d . . . . .
C4AA C 0.1628(3) 0.6644(3) 0.80527(18) 0.0301(7) Uani 1 1 d . . . D 1
C7AA C 0.2583(3) 0.7163(3) 0.8211(2) 0.0342(8) Uani 1 1 d . . . D 1
H7AA H 0.2737 0.7623 0.7966 0.041 Uiso 1 1 calc R . . D 1
C17 C 0.4096(3) 0.1789(3) 0.59043(19) 0.0341(8) Uani 1 1 d . . . . .
C43 C -0.1245(3) 0.6513(3) 0.71442(18) 0.0305(7) Uani 1 1 d . . . A 1
H43 H -0.1103 0.6395 0.6664 0.037 Uiso 1 1 calc R . . A 1
C42 C -0.0418(3) 0.6700(2) 0.76635(18) 0.0295(7) Uani 1 1 d . . . A 1
F54 F -0.1279(3) 0.6891(5) 0.97455(17) 0.139(3) Uani 1 1 d . . . . .
C37 C 0.1939(3) 0.6357(3) 0.63469(19) 0.0333(8) Uani 1 1 d . . . C 1
H37 H 0.2290 0.6943 0.6511 0.040 Uiso 1 1 calc R . . C 1
F72 F 0.2087(4) 1.0291(3) 0.9128(2) 0.1149(16) Uani 1 1 d . . . . .
C41 C 0.0576(3) 0.5254(3) 0.64176(19) 0.0333(8) Uani 1 1 d . . . C 1
H41 H 0.0003 0.5072 0.6637 0.040 Uiso 1 1 calc R . . C 1
C12 C 0.6200(3) 0.1633(3) 0.6368(2) 0.0346(8) Uani 1 1 d . . . . .
C40 C 0.0910(3) 0.4634(3) 0.5813(2) 0.0373(8) Uani 1 1 d . . . C 1
C23 C 0.4604(3) 0.0487(3) 0.67504(19) 0.0321(7) Uani 1 1 d . . . . .
C8AA C 0.3306(3) 0.7016(3) 0.8719(2) 0.0377(8) Uani 1 1 d . . . D 1
C5AA C 0.2184(3) 0.5788(3) 0.8931(2) 0.0385(8) Uani 1 1 d . . . D 1
C38 C 0.2288(3) 0.5726(3) 0.5755(2) 0.0406(9) Uani 1 1 d . . . C 1
C39 C 0.1764(3) 0.4868(3) 0.5480(2) 0.0414(9) Uani 1 1 d . . . C 1
H39 H 0.1983 0.4454 0.5077 0.050 Uiso 1 1 calc R . . C 1
C34 C 0.0723(3) 0.8305(3) 0.6837(2) 0.0339(8) Uani 1 1 d . . . B 1
H34 H 0.0642 0.7881 0.6393 0.041 Uiso 1 1 calc R . . B 1
C32 C 0.0977(3) 0.8639(3) 0.8097(2) 0.0379(8) Uani 1 1 d . . . B 1
H32 H 0.1070 0.8439 0.8517 0.045 Uiso 1 1 calc R . . B 1
C11 C 0.7067(3) 0.1700(3) 0.6839(2) 0.0385(8) Uani 1 1 d . . . . .
F73 F 0.0488(6) 1.0036(3) 0.9321(2) 0.159(3) Uani 1 1 d . . . . .
C18 C 0.4258(3) 0.2600(3) 0.5648(2) 0.0444(9) Uani 1 1 d . . . . .
H18 H 0.4776 0.3053 0.5863 0.053 Uiso 1 1 calc R . . . .
C35 C 0.0697(3) 0.9277(3) 0.6875(2) 0.0412(9) Uani 1 1 d . . . B 1
C52 C -0.1964(3) 0.7100(3) 0.9328(2) 0.0451(10) Uani 1 1 d . . . A 1
C48 C -0.3127(3) 0.6276(4) 0.6762(2) 0.0459(10) Uani 1 1 d . . . A 1
F51 F -0.3878(3) 0.6820(5) 0.6886(2) 0.160(3) Uani 1 1 d . . . . .
C13 C 0.6372(4) 0.1502(3) 0.5645(2) 0.0461(10) Uani 1 1 d . . . . .
H13 H 0.5806 0.1444 0.5319 0.055 Uiso 1 1 calc R . . E .
C3 C 0.4531(3) 0.4208(3) 0.8177(2) 0.0433(9) Uani 1 1 d . . . . .
F59 F 0.3787(4) 0.5305(4) 0.5159(4) 0.136(2) Uani 1 1 d . . . . .
C6AA C 0.3117(3) 0.6328(3) 0.9088(2) 0.0410(9) Uani 1 1 d . . . D 1
H6AA H 0.3599 0.6229 0.9431 0.049 Uiso 1 1 calc R . . D 1
C22 C 0.3319(3) 0.1124(3) 0.5584(2) 0.0452(9) Uani 1 1 d . . . . .
H22 H 0.3207 0.0583 0.5749 0.054 Uiso 1 1 calc R . . . .
C24 C 0.3931(3) 0.0313(3) 0.7249(3) 0.0473(10) Uani 1 1 d . . . . .
H24 H 0.3637 0.0816 0.7549 0.057 Uiso 1 1 calc R . . . .
C1 C 0.3521(3) 0.2925(3) 0.8313(2) 0.0423(9) Uani 1 1 d . . . . .
C4 C 0.3857(4) 0.3883(3) 0.7555(2) 0.0472(10) Uani 1 1 d . . . . .
C61 C 0.0328(3) 0.3690(3) 0.5539(2) 0.0458(10) Uani 1 1 d . . . C 1
C15 C 0.8198(4) 0.1526(3) 0.5867(3) 0.0545(12) Uani 1 1 d . . . . .
H15 H 0.8862 0.1494 0.5701 0.065 Uiso 1 1 calc R . . F .
C14 C 0.7355(4) 0.1456(3) 0.5395(3) 0.0526(11) Uani 1 1 d . . . G 1
H14 H 0.7446 0.1377 0.4910 0.063 Uiso 1 1 calc R . . G 1
C74 C 0.1920(3) 0.5061(4) 0.9329(3) 0.0504(11) Uani 1 1 d . . . D 1
C2 C 0.4337(3) 0.3613(3) 0.8644(2) 0.0416(9) Uani 1 1 d . . . . .
C28 C 0.5040(4) -0.0272(3) 0.6316(2) 0.0459(10) Uani 1 1 d . . . . .
H28 H 0.5492 -0.0174 0.5977 0.055 Uiso 1 1 calc R . . . .
C16 C 0.8061(3) 0.1645(3) 0.6589(3) 0.0500(10) Uani 1 1 d . . . . .
H16 H 0.8633 0.1688 0.6907 0.060 Uiso 1 1 calc R . . . .
C30 C 0.0817(3) 0.9928(3) 0.7528(3) 0.0476(10) Uani 1 1 d . . . B 1
H30 H 0.0805 1.0570 0.7556 0.057 Uiso 1 1 calc R . . B 1
F55 F -0.2109(7) 0.7975(4) 0.9573(2) 0.185(4) Uani 1 1 d . . . . .
C20 C 0.2864(4) 0.2061(4) 0.4765(2) 0.0564(12) Uani 1 1 d . . . . .
H20 H 0.2444 0.2152 0.4386 0.068 Uiso 1 1 calc R . . . .
C65 C 0.0513(4) 0.9609(4) 0.6213(3) 0.0540(12) Uani 1 1 d . U . B 1
O98 O 0.8845(4) 0.2878(4) 0.8290(3) 0.1041(18) Uani 1 1 d . . . . .
C5 C 0.3234(3) 0.3108(4) 0.7643(2) 0.0474(10) Uani 1 1 d . . . . .
C26 C 0.4136(4) -0.1346(3) 0.6878(3) 0.0485(10) Uani 1 1 d . . . . .
H26 H 0.3986 -0.1956 0.6921 0.058 Uiso 1 1 calc R . . . .
C78 C 0.4296(3) 0.7614(4) 0.8850(3) 0.0526(11) Uani 1 1 d . . . D 1
C56 C 0.3237(4) 0.5995(3) 0.5412(3) 0.0599(14) Uani 1 1 d . . . C 1
C19 C 0.3642(4) 0.2727(4) 0.5072(2) 0.0544(11) Uani 1 1 d . . . . .
H19 H 0.3757 0.3259 0.4895 0.065 Uiso 1 1 calc R . . . .
B29 B 0.0787(3) 0.6846(3) 0.7453(2) 0.0287(8) Uani 1 1 d . . . . .
C21 C 0.2703(4) 0.1268(4) 0.5013(3) 0.0565(12) Uani 1 1 d . . . . .
H21 H 0.2178 0.0821 0.4798 0.068 Uiso 1 1 calc R . . . .
C31 C 0.0955(3) 0.9594(3) 0.8140(2) 0.0456(10) Uani 1 1 d . . . B 1
F66 F 0.1337(4) 0.9751(6) 0.5910(3) 0.155(3) Uani 1 1 d . . . . .
C25 C 0.3689(4) -0.0591(3) 0.7307(3) 0.0578(12) Uani 1 1 d . . . . .
H25 H 0.3223 -0.0694 0.7638 0.069 Uiso 1 1 calc R . . . .
C27 C 0.4809(4) -0.1175(3) 0.6384(3) 0.0546(12) Uani 1 1 d . . . . .
H27 H 0.5113 -0.1678 0.6091 0.066 Uiso 1 1 calc R . . . .
C7 C 0.4832(5) 0.3694(5) 0.9376(2) 0.0665(14) Uani 1 1 d . . . . .
H7A H 0.4869 0.3078 0.9464 0.100 Uiso 1 1 calc GR . . . .
H7B H 0.4425 0.4073 0.9727 0.100 Uiso 1 1 calc GR . . . .
H7C H 0.5518 0.3985 0.9406 0.100 Uiso 1 1 calc GR . . . .
F58 F 0.3598(8) 0.6813(7) 0.5625(6) 0.088(2) Uani 0.5 1 d . U P H 2
F57 F 0.3163(7) 0.6708(12) 0.5174(10) 0.144(6) Uani 0.5 1 d . U P H 2
C6 C 0.3009(5) 0.2236(4) 0.8658(3) 0.0710(16) Uani 1 1 d . . . . .
H6A H 0.2637 0.1749 0.8300 0.107 Uiso 1 1 calc GR . . . .
H6B H 0.2536 0.2551 0.8991 0.107 Uiso 1 1 calc GR . . . .
H6C H 0.3524 0.1962 0.8907 0.107 Uiso 1 1 calc GR . . . .
C8 C 0.5335(5) 0.5005(4) 0.8312(4) 0.0719(16) Uani 1 1 d . . . . .
H8A H 0.5926 0.4853 0.8572 0.108 Uiso 1 1 calc GR . . . .
H8B H 0.5054 0.5566 0.8585 0.108 Uiso 1 1 calc GR . . . .
H8C H 0.5541 0.5109 0.7864 0.108 Uiso 1 1 calc GR . . . .
C70 C 0.1099(6) 1.0260(4) 0.8869(3) 0.0712(16) Uani 1 1 d . . . B 1
B1 B 0.6213(3) 0.2553(3) 0.8038(3) 0.0408(10) Uani 1 1 d . . . . .
C9 C 0.3722(6) 0.4427(5) 0.6989(3) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.4389 0.4611 0.6852 0.131 Uiso 1 1 calc GR . . . .
H9B H 0.3353 0.4980 0.7174 0.131 Uiso 1 1 calc GR . . . .
H9C H 0.3336 0.4039 0.6579 0.131 Uiso 1 1 calc GR . . . .
C10 C 0.2322(4) 0.2627(5) 0.7155(3) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.2444 0.2648 0.6672 0.122 Uiso 1 1 calc GR . . . .
H10B H 0.1706 0.2946 0.7299 0.122 Uiso 1 1 calc GR . . . .
H10C H 0.2235 0.1983 0.7184 0.122 Uiso 1 1 calc GR . . . .
C100 C 0.8485(8) 0.4143(6) 0.7770(8) 0.139(4) Uani 1 1 d . . . . .
H10D H 0.8167 0.3694 0.7361 0.208 Uiso 1 1 calc GR . . . .
H10E H 0.8820 0.4654 0.7617 0.208 Uiso 1 1 calc GR . . . .
H10F H 0.7964 0.4382 0.8093 0.208 Uiso 1 1 calc GR . . . .
C82 C 0.7885(8) -0.0634(7) 0.7286(7) 0.135(4) Uani 1 1 d . . . . .
H82A H 0.7482 -0.0546 0.6880 0.203 Uiso 1 1 calc GR . . . .
H82B H 0.8239 -0.1206 0.7153 0.203 Uiso 1 1 calc GR . . . .
H82C H 0.8382 -0.0111 0.7451 0.203 Uiso 1 1 calc GR . . . .
C96 C 0.8753(7) 0.2136(8) 0.9239(5) 0.117(3) Uani 1 1 d . . . . .
H96A H 0.8704 0.1529 0.8907 0.175 Uiso 1 1 calc GR . . . .
H96B H 0.8069 0.2342 0.9337 0.175 Uiso 1 1 calc GR . . . .
H96C H 0.9111 0.2091 0.9675 0.175 Uiso 1 1 calc GR . . . .
C83 C 0.7244(9) -0.0688(6) 0.7821(7) 0.135(4) Uani 1 1 d . . . . .
H83 H 0.7096 -0.1238 0.7968 0.162 Uiso 1 1 calc R . . . .
C97 C 0.9323(7) 0.2815(7) 0.8929(5) 0.111(3) Uani 1 1 d . . . . .
H97 H 0.9927 0.3158 0.9137 0.133 Uiso 1 1 calc R . . . .
C99 C 0.9180(8) 0.3728(10) 0.8098(9) 0.186(7) Uani 1 1 d . . . . .
H99 H 0.9858 0.3979 0.8199 0.223 Uiso 1 1 calc R . . . .
H1A H 0.541(3) 0.219(3) 0.8066(19) 0.021(8) Uiso 1 1 d . . . . .
H1B H 0.597(4) 0.313(3) 0.761(3) 0.045(12) Uiso 1 1 d . . . . .
C2AA C 0.6168(11) 0.0058(12) 0.8669(7) 0.165(6) Uani 1 1 d . . . . .
H2AA H 0.5458 -0.0021 0.8560 0.198 Uiso 0.5 1 calc R . P I 1
H2AB H 0.6090 -0.0543 0.8748 0.198 Uiso 0.5 1 calc R . P J 2
C0AA C 0.653(2) 0.0041(17) 0.9345(9) 0.135(8) Uani 0.5 1 d . . P K 1
H0AA H 0.6587 -0.0600 0.9373 0.203 Uiso 0.5 1 calc GR . P K 1
H0AB H 0.6048 0.0336 0.9684 0.203 Uiso 0.5 1 calc GR . P K 1
H0AC H 0.7191 0.0375 0.9452 0.203 Uiso 0.5 1 calc GR . P K 1
C1AA C 0.5696(16) 0.0688(15) 0.9042(10) 0.113(6) Uani 0.5 1 d . . P K 2
H1AA H 0.6182 0.1170 0.9313 0.170 Uiso 0.5 1 calc GR . P K 2
H1AB H 0.5290 0.0431 0.9362 0.170 Uiso 0.5 1 calc GR . P K 2
H1AC H 0.5248 0.0953 0.8741 0.170 Uiso 0.5 1 calc GR . P K 2
F2 F -0.0333(9) 0.9299(10) 0.5890(6) 0.113(4) Uani 0.5 1 d . . P L 2
F1 F 0.0494(7) 1.0572(5) 0.6374(4) 0.0773(18) Uani 0.5 1 d . U P B 2
F0AA F 0.0383(12) 0.8883(6) 0.5592(4) 0.109(4) Uani 0.5 1 d . . P B 1
F2AA F 0.2982(8) 0.5922(8) 0.4684(4) 0.108(4) Uani 0.5 1 d . . P C 1
F1AA F 0.4046(4) 0.6324(7) 0.5941(4) 0.079(2) Uani 0.5 1 d . . P C 1
F3 F -0.0257(9) 1.0081(11) 0.6178(6) 0.114(3) Uani 0.5 1 d . U P B 1


_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 P1 2.1994(10) . ?
Fe1 C3 2.096(4) . ?
Fe1 C1 2.084(4) . ?
Fe1 C4 2.094(4) . ?
Fe1 C2 2.071(4) . ?
Fe1 C5 2.099(4) . ?
Fe1 B1 2.000(4) . ?
P1 C17 1.822(4) . ?
P1 C12 1.850(4) . ?
P1 C23 1.833(4) . ?
F49 C48 1.311(5) . ?
F75 C74 1.321(5) . ?
F76 C74 1.352(6) . ?
F79 C78 1.333(6) . ?
F71 C70 1.318(7) . ?
F80 C78 1.331(6) . ?
F62 C61 1.308(6) . ?
F63 C61 1.327(6) . ?
N1 C11 1.474(5) . ?
N1 B1 1.585(6) . ?
F64 C61 1.300(6) . ?
F81 C78 1.310(6) . ?
F77 C74 1.307(6) . ?
F53 C52 1.303(6) . ?
O84 C83 1.422(9) . ?
O84 C2AA 1.428(11) . ?
C46 C45 1.386(5) . ?
C46 C47 1.390(5) . ?
C46 C52 1.497(5) . ?
C45 C44 1.383(5) . ?
C33 C34 1.392(5) . ?
C33 C32 1.399(5) . ?
C33 B29 1.634(5) . ?
C44 C43 1.392(5) . ?
C44 C48 1.488(5) . ?
C36 C37 1.401(5) . ?
C36 C41 1.396(5) . ?
C36 B29 1.635(5) . ?
C3AA C4AA 1.389(5) . ?
C3AA C5AA 1.395(5) . ?
C47 C42 1.394(5) . ?
F50 C48 1.326(7) . ?
C4AA C7AA 1.402(5) . ?
C4AA B29 1.641(5) . ?
C7AA C8AA 1.385(5) . ?
C17 C18 1.402(6) . ?
C17 C22 1.381(6) . ?
C43 C42 1.404(5) . ?
C42 B29 1.647(5) . ?
F54 C52 1.268(6) . ?
C37 C38 1.395(5) . ?
F72 C70 1.346(8) . ?
C41 C40 1.395(5) . ?
C12 C11 1.397(6) . ?
C12 C13 1.392(6) . ?
C40 C39 1.374(6) . ?
C40 C61 1.508(5) . ?
C23 C24 1.386(6) . ?
C23 C28 1.383(6) . ?
C8AA C6AA 1.385(6) . ?
C8AA C78 1.495(6) . ?
C5AA C6AA 1.394(6) . ?
C5AA C74 1.491(6) . ?
C38 C39 1.375(6) . ?
C38 C56 1.502(6) . ?
C34 C35 1.409(6) . ?
C32 C31 1.382(6) . ?
C11 C16 1.395(6) . ?
F73 C70 1.294(7) . ?
C18 C19 1.393(6) . ?
C35 C30 1.384(7) . ?
C35 C65 1.485(6) . ?
C52 F55 1.281(7) . ?
C48 F51 1.279(6) . ?
C13 C14 1.379(6) . ?
C3 C4 1.423(6) . ?
C3 C2 1.417(6) . ?
C3 C8 1.495(6) . ?
F59 C56 1.275(7) . ?
F59 F2AA 1.772(13) . ?
C22 C21 1.394(6) . ?
C24 C25 1.379(6) . ?
C1 C2 1.441(6) . ?
C1 C5 1.420(6) . ?
C1 C6 1.482(6) . ?
C4 C5 1.409(7) . ?
C4 C9 1.507(7) . ?
C15 C14 1.374(8) . ?
C15 C16 1.382(7) . ?
C2 C7 1.500(6) . ?
C28 C27 1.380(6) . ?
C30 C31 1.389(7) . ?
C20 C19 1.377(8) . ?
C20 C21 1.370(8) . ?
C65 F66 1.272(6) . ?
C65 F0AA 1.397(10) . ?
C65 F3 1.246(8) . ?
O98 C97 1.381(9) . ?
O98 C99 1.435(11) . ?
C5 C10 1.510(7) . ?
C26 C25 1.380(7) . ?
C26 C27 1.377(7) . ?
C56 F2AA 1.406(11) . ?
C56 F1AA 1.412(8) . ?
C31 C70 1.506(7) . ?
F66 F1 1.770(11) . ?
F66 F0AA 1.712(14) . ?
F58 F57 0.990(15) . ?
C100 C99 1.327(14) . ?
C82 C83 1.367(14) . ?
C96 C97 1.465(14) . ?
C2AA C0AA 1.37(2) . ?
C2AA C1AA 1.23(2) . ?

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
C3 Fe1 P1 148.15(13) . . ?
C3 Fe1 C5 66.41(18) . . ?
C1 Fe1 P1 122.83(12) . . ?
C1 Fe1 C3 67.16(16) . . ?
C1 Fe1 C4 66.75(17) . . ?
C1 Fe1 C5 39.68(18) . . ?
C4 Fe1 P1 112.22(13) . . ?
C4 Fe1 C3 39.71(18) . . ?
C4 Fe1 C5 39.3(2) . . ?
C2 Fe1 P1 163.21(13) . . ?
C2 Fe1 C3 39.74(17) . . ?
C2 Fe1 C1 40.57(17) . . ?
C2 Fe1 C4 66.86(17) . . ?
C2 Fe1 C5 66.98(16) . . ?
C5 Fe1 P1 101.24(12) . . ?
B1 Fe1 P1 91.85(14) . . ?
B1 Fe1 C3 107.38(19) . . ?
B1 Fe1 C1 123.31(19) . . ?
B1 Fe1 C4 143.4(2) . . ?
B1 Fe1 C2 97.73(18) . . ?
B1 Fe1 C5 162.79(19) . . ?
C17 P1 Fe1 119.04(12) . . ?
C17 P1 C12 102.47(17) . . ?
C17 P1 C23 103.48(17) . . ?
C12 P1 Fe1 112.14(12) . . ?
C23 P1 Fe1 116.61(12) . . ?
C23 P1 C12 100.66(17) . . ?
C11 N1 B1 121.3(3) . . ?
C83 O84 C2AA 107.8(9) . . ?
C45 C46 C47 120.7(3) . . ?
C45 C46 C52 119.2(3) . . ?
C47 C46 C52 120.1(3) . . ?
C44 C45 C46 118.0(3) . . ?
C34 C33 C32 116.0(4) . . ?
C34 C33 B29 124.6(3) . . ?
C32 C33 B29 119.0(3) . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 C48 118.6(3) . . ?
C43 C44 C48 120.2(3) . . ?
C37 C36 B29 120.2(3) . . ?
C41 C36 C37 115.6(3) . . ?
C41 C36 B29 123.9(3) . . ?
C4AA C3AA C5AA 122.3(3) . . ?
C46 C47 C42 122.6(3) . . ?
C3AA C4AA C7AA 115.9(3) . . ?
C3AA C4AA B29 123.1(3) . . ?
C7AA C4AA B29 121.0(3) . . ?
C8AA C7AA C4AA 122.4(4) . . ?
C18 C17 P1 117.5(3) . . ?
C22 C17 P1 122.9(3) . . ?
C22 C17 C18 119.5(4) . . ?
C44 C43 C42 121.8(3) . . ?
C47 C42 C43 115.8(3) . . ?
C47 C42 B29 122.0(3) . . ?
C43 C42 B29 121.7(3) . . ?
C38 C37 C36 122.3(3) . . ?
C40 C41 C36 122.1(3) . . ?
C11 C12 P1 121.1(3) . . ?
C13 C12 P1 121.5(3) . . ?
C13 C12 C11 117.4(4) . . ?
C41 C40 C61 118.8(4) . . ?
C39 C40 C41 120.8(4) . . ?
C39 C40 C61 120.4(4) . . ?
C24 C23 P1 118.9(3) . . ?
C28 C23 P1 122.9(3) . . ?
C28 C23 C24 118.2(4) . . ?
C7AA C8AA C6AA 120.7(3) . . ?
C7AA C8AA C78 118.1(4) . . ?
C6AA C8AA C78 121.2(4) . . ?
C3AA C5AA C74 118.9(4) . . ?
C6AA C5AA C3AA 120.5(4) . . ?
C6AA C5AA C74 120.5(4) . . ?
C37 C38 C56 119.5(4) . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 C56 120.1(4) . . ?
C40 C39 C38 118.8(4) . . ?
C33 C34 C35 121.9(4) . . ?
C31 C32 C33 122.5(4) . . ?
C12 C11 N1 122.8(3) . . ?
C16 C11 N1 116.4(4) . . ?
C16 C11 C12 120.7(4) . . ?
C19 C18 C17 120.0(4) . . ?
C34 C35 C65 120.0(4) . . ?
C30 C35 C34 120.5(4) . . ?
C30 C35 C65 119.4(4) . . ?
F53 C52 C46 113.5(4) . . ?
F54 C52 F53 105.9(5) . . ?
F54 C52 C46 114.7(4) . . ?
F54 C52 F55 106.3(6) . . ?
F55 C52 F53 102.9(5) . . ?
F55 C52 C46 112.6(4) . . ?
F49 C48 C44 114.5(3) . . ?
F49 C48 F50 103.0(4) . . ?
F50 C48 C44 111.7(4) . . ?
F51 C48 F49 108.8(5) . . ?
F51 C48 C44 113.8(4) . . ?
F51 C48 F50 103.9(5) . . ?
C14 C13 C12 122.1(4) . . ?
C4 C3 Fe1 70.1(2) . . ?
C4 C3 C8 126.8(5) . . ?
C2 C3 Fe1 69.2(2) . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 C8 125.3(5) . . ?
C8 C3 Fe1 124.3(3) . . ?
C56 F59 F2AA 51.9(4) . . ?
C8AA C6AA C5AA 118.1(4) . . ?
C17 C22 C21 119.8(4) . . ?
C25 C24 C23 121.2(4) . . ?
C2 C1 Fe1 69.2(2) . . ?
C2 C1 C6 125.2(4) . . ?
C5 C1 Fe1 70.7(2) . . ?
C5 C1 C2 107.1(4) . . ?
C5 C1 C6 127.3(5) . . ?
C6 C1 Fe1 130.5(3) . . ?
C3 C4 Fe1 70.2(2) . . ?
C3 C4 C9 122.9(5) . . ?
C5 C4 Fe1 70.5(3) . . ?
C5 C4 C3 108.4(4) . . ?
C5 C4 C9 127.6(5) . . ?
C9 C4 Fe1 134.3(3) . . ?
F62 C61 F63 104.0(4) . . ?
F62 C61 C40 113.7(4) . . ?
F63 C61 C40 112.3(4) . . ?
F64 C61 F62 107.6(4) . . ?
F64 C61 F63 105.8(4) . . ?
F64 C61 C40 112.7(4) . . ?
C14 C15 C16 120.1(4) . . ?
C15 C14 C13 119.7(4) . . ?
F75 C74 F76 103.2(4) . . ?
F75 C74 C5AA 113.1(4) . . ?
F76 C74 C5AA 111.1(4) . . ?
F77 C74 F75 109.7(4) . . ?
F77 C74 F76 105.8(4) . . ?
F77 C74 C5AA 113.2(4) . . ?
C3 C2 Fe1 71.1(2) . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 C7 127.5(4) . . ?
C1 C2 Fe1 70.2(2) . . ?
C1 C2 C7 124.3(4) . . ?
C7 C2 Fe1 127.0(3) . . ?
C27 C28 C23 120.4(4) . . ?
C15 C16 C11 120.0(4) . . ?
C35 C30 C31 118.1(4) . . ?
C21 C20 C19 120.6(4) . . ?
F66 C65 C35 113.7(4) . . ?
F66 C65 F0AA 79.7(7) . . ?
F0AA C65 C35 113.9(5) . . ?
F3 C65 C35 117.3(6) . . ?
F3 C65 F66 121.5(8) . . ?
F3 C65 F0AA 103.3(9) . . ?
C97 O98 C99 111.6(7) . . ?
C1 C5 Fe1 69.6(2) . . ?
C1 C5 C10 125.0(5) . . ?
C4 C5 Fe1 70.2(2) . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 C10 126.0(5) . . ?
C10 C5 Fe1 131.9(3) . . ?
C27 C26 C25 118.6(4) . . ?
F79 C78 C8AA 112.5(4) . . ?
F80 C78 F79 103.6(4) . . ?
F80 C78 C8AA 112.3(4) . . ?
F81 C78 F79 104.6(4) . . ?
F81 C78 F80 109.2(4) . . ?
F81 C78 C8AA 113.9(4) . . ?
F59 C56 C38 114.0(5) . . ?
F59 C56 F2AA 82.6(6) . . ?
F59 C56 F1AA 87.2(6) . . ?
F2AA C56 C38 108.8(5) . . ?
F2AA C56 F1AA 141.3(5) . . ?
F1AA C56 C38 109.5(5) . . ?
C20 C19 C18 119.7(5) . . ?
C33 B29 C36 114.1(3) . . ?
C33 B29 C4AA 110.1(3) . . ?
C33 B29 C42 102.0(3) . . ?
C36 B29 C4AA 104.4(3) . . ?
C36 B29 C42 114.1(3) . . ?
C4AA B29 C42 112.2(3) . . ?
C20 C21 C22 120.5(5) . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 C70 118.0(4) . . ?
C30 C31 C70 121.2(4) . . ?
C65 F66 F0AA 53.4(5) . . ?
C24 C25 C26 120.3(4) . . ?
C26 C27 C28 121.3(4) . . ?
F71 C70 F72 104.0(5) . . ?
F71 C70 C31 113.7(5) . . ?
F72 C70 C31 110.6(5) . . ?
F73 C70 F71 106.4(5) . . ?
F73 C70 F72 109.1(7) . . ?
F73 C70 C31 112.6(5) . . ?
N1 B1 Fe1 127.1(3) . . ?
C82 C83 O84 112.2(9) . . ?
O98 C97 C96 111.2(7) . . ?
C100 C99 O98 117.5(7) . . ?
C0AA C2AA O84 123.5(15) . . ?
C1AA C2AA O84 124.2(15) . . ?
C65 F0AA F66 46.9(5) . . ?
C56 F2AA F59 45.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.302
_oxdiff_exptl_absorpt_empirical_full_min 0.520
####################################################################### 
# 
# 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_complex-3H-PPh3
_database_code_depnum_ccdc_archive 'CCDC 2033262'
loop_
_audit_author_name
_audit_author_address
'Xiaofang Zhai'
;Shandong University
China
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2021-01-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H45.4 B Fe N P2, C32 H12 B F24'
_chemical_formula_sum            'C81 H67 B2 F24 Fe N P2'
_chemical_formula_weight         1649.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         FePNCBF
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.1206(2)
_cell_length_b                   16.6063(2)
_cell_length_c                   36.1078(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.6090(10)
_cell_angle_gamma                90
_cell_volume                     7851.73(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16148
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.4700
_cell_measurement_theta_min      3.3390
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic intense brown'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            53180
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.333
_diffrn_reflns_theta_min         4.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 121.00   1.00    0.60    --   48.45  77.00 -60.00   95
  2  ω    100.00 134.00   1.00    5.70    --  106.49 119.00 -26.00   34
  3  ω     93.00 118.00   1.00    5.70    --  106.49 157.00 128.00   25
  4  ω    146.00 173.00   1.00    5.70    --  106.49  19.00  90.00   27
  5  ω     94.00 142.00   1.00    5.70    --  106.49  19.00  90.00   48
  6  ω     34.00  89.00   1.00    0.60    --   48.45-119.00-112.00   55
  7  ω     34.00 109.00   1.00    5.70    --  106.49-119.00-112.00   75
  8  ω     34.00  65.00   1.00    5.70    --  106.49 -57.00 -90.00   31
  9  ω     36.00 104.00   1.00    5.70    --  106.49 -99.00 -90.00   68
 10  ω     34.00 105.00   1.00    5.70    --  106.49 -99.00  60.00   71
 11  ω     80.00 130.00   1.00    5.70    --  106.49-157.00  92.00   50
 12  ω     60.00  85.00   1.00    0.60    --   48.45-157.00  92.00   25
 13  ω     34.00  66.00   1.00    5.70    --  106.49 -57.00 120.00   32
 14  ω     34.00  66.00   1.00    5.70    --  106.49 -57.00  60.00   32
 15  ω    -70.00 -25.00   1.00    0.60    --  -48.45 119.00 -26.00   45
 16  ω    -73.00 -48.00   1.00    5.70    --  -86.25 119.00 -26.00   25
 17  ω    -43.00 -13.00   1.00    5.70    --  -86.25  38.00  90.00   30
 18  ω    -43.00 -13.00   1.00    5.70    --  -86.25  38.00 150.00   30
 19  ω    -93.00 -68.00   1.00    0.60    --  -48.45 157.00 128.00   25
 20  ω    -92.00 -67.00   1.00    5.70    --  -86.25 157.00 128.00   25
 21  ω    -66.00 -14.00   1.00    5.70    --  -86.25  57.00-180.00   52
 22  ω   -119.00 -78.00   1.00    5.70    --  -86.25-119.00-112.00   41
 23  ω   -110.00 -85.00   1.00    0.60    --  -48.45-157.00  92.00   25
 24  ω   -120.00 -73.00   1.00    0.60    --  -48.45-125.00  90.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0388932000
_diffrn_orient_matrix_UB_12      -0.0323933000
_diffrn_orient_matrix_UB_13      0.0383244000
_diffrn_orient_matrix_UB_21      0.0294410000
_diffrn_orient_matrix_UB_22      0.0861471000
_diffrn_orient_matrix_UB_23      0.0124040000
_diffrn_orient_matrix_UB_31      -0.1069649000
_diffrn_orient_matrix_UB_32      0.0118688000
_diffrn_orient_matrix_UB_33      0.0143743000
_diffrn_oxdiff_digest_frames     
;
0108b80f52e7e11a7e2edee74daa99f60901013f45e
;
_diffrn_oxdiff_digest_hkl        
;
01dbe3db38daa4435f3082fd178c10ef8498db
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12155
_reflns_number_total             15452
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         15452
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1302P)²+9.8748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F7 \\sim F3AA \\sim F01X \\sim F2AA \\sim F02G \\sim F13: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
F0AA \\sim F01V \\sim F5 \\sim F02I \\sim F4 \\sim F00L: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C1AA \\sim C10 \\sim C0AA \\sim C9 \\sim C3AA \\sim C2AA \\sim C8 \\sim C7
\\sim C4AA \\sim C6: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
Uanis(F1AA) \\sim Ueq, Uanis(F015) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F019)
\\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F01Y) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: F00L(0.6) F015(0.7) F019(0.7) F01V(0.6) F01X(0.5) F01Y(0.7)
 F02G(0.5) F02I(0.6) C6(0.6) H6A(0.6) H6B(0.6) H6C(0.6) C10(0.6) H10A(0.6)
 H10B(0.6) H10C(0.6) C7(0.6) H7A(0.6) H7B(0.6) H7C(0.6) C9(0.6) H9A(0.6)
 H9B(0.6) H9C(0.6) C8(0.6) H8A(0.6) H8B(0.6) H8C(0.6) F7(0.5) C0AA(0.4)
 H0AA(0.4) H0AB(0.4) H0AC(0.4) C1AA(0.4) H1AA(0.4) H1AB(0.4) C2AA(0.4)
 H2AA(0.4) H2AB(0.4) C3AA(0.4) H3AA(0.4) H3AB(0.4) C4AA(0.4) H4AA(0.4)
 H4AB(0.4) F4(0.4) F5(0.4) F0AA(0.4) F2(0.3) F1AA(0.3) F10(0.3) F2AA(0.5)
 F3AA(0.5) F13(0.5)
4.a Ternary CH refined with riding coordinates:
 N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C4AA(H4AA,H4AB)
4.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00I(H00I), C00M(H00M), C00N(H00N),
 C00Q(H00Q), C16(H16), C00W(H00W), C14(H14), C012(H012), C014(H014), C15(H15),
 C13(H13), C01C(H01C), C30(H30), C01O(H01O), C42(H42), C46(H46), C36(H36),
 C31(H31), C34(H34), C33(H33), C28(H28), C27(H27), C32(H32), C43(H43), C22(H22),
  C40(H40), C44(H44), C45(H45), C26(H26), C21(H21), C18(H18), C20(H20),
 C19(H19), C24(H24), C37(H37), C39(H39), C38(H38), C25(H25)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C8(H8A,H8B,H8C), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.52902(5) 0.82259(4) 0.67686(2) 0.04137(17) Uani 1 1 d . . . . .
P2 P 0.60275(7) 0.76848(6) 0.63022(3) 0.0412(2) Uani 1 1 d . . . . .
P1 P 0.32419(8) 0.90352(6) 0.60013(3) 0.0448(2) Uani 1 1 d . . . . .
F004 F -0.32970(18) 0.4986(2) 0.56565(9) 0.0762(8) Uani 1 1 d . . . . .
N1 N 0.3991(2) 0.77083(19) 0.65344(9) 0.0430(7) Uani 1 1 d . . . . .
H1 H 0.3547 0.7500 0.6721 0.052 Uiso 1 1 calc R . . . .
F006 F 0.5702(2) 0.4156(3) 0.65173(9) 0.1109(15) Uani 1 1 d . . . . .
C007 C 0.0793(2) 0.29124(19) 0.61642(9) 0.0324(6) Uani 1 1 d . . . . .
C008 C 0.0198(2) 0.43910(18) 0.59014(9) 0.0304(6) Uani 1 1 d . . . . .
C009 C 0.0468(2) 0.51008(19) 0.57263(9) 0.0335(7) Uani 1 1 d . . . . .
H009 H 0.1147 0.5264 0.5746 0.040 Uiso 1 1 calc R . . . .
F00A F 0.0676(3) 0.0920(3) 0.52833(10) 0.1204(16) Uani 1 1 d . . . . .
C00B C 0.2494(2) 0.39069(19) 0.57327(8) 0.0307(6) Uani 1 1 d . . . . .
H00B H 0.2001 0.3852 0.5538 0.037 Uiso 1 1 calc R . . . .
C00C C 0.0433(3) 0.2532(2) 0.58371(10) 0.0360(7) Uani 1 1 d . . . . .
H00C H 0.0228 0.2848 0.5633 0.043 Uiso 1 1 calc R . . . .
C00D C 0.3517(2) 0.3908(2) 0.56561(9) 0.0335(7) Uani 1 1 d . . . . .
F00E F 0.1379(4) 0.6721(2) 0.68343(11) 0.1175(15) Uani 1 1 d . . . . .
F00F F 0.1545(5) 0.0335(2) 0.66972(10) 0.1283(18) Uani 1 1 d . . . . .
F00G F -0.0449(5) 0.1825(2) 0.52093(12) 0.138(2) Uani 1 1 d . . . . .
C00H C 0.2178(2) 0.39864(18) 0.60945(9) 0.0295(6) Uani 1 1 d . . . . .
C00I C 0.1173(3) 0.5034(2) 0.66915(9) 0.0373(7) Uani 1 1 d . . . . .
H00I H 0.1595 0.5289 0.6530 0.045 Uiso 1 1 calc R . . . .
C00J C -0.0240(3) 0.5574(2) 0.55230(10) 0.0397(7) Uani 1 1 d . . . . .
C00K C 0.0772(2) 0.4277(2) 0.65935(9) 0.0335(7) Uani 1 1 d . . . . .
F00L F 0.3319(6) 0.3241(4) 0.50925(19) 0.0878(18) Uani 0.6 1 d . U P A 1
C00M C 0.4275(3) 0.4006(2) 0.59368(10) 0.0394(7) Uani 1 1 d . . . . .
H00M H 0.4960 0.4020 0.5885 0.047 Uiso 1 1 calc R . . . .
C00N C 0.2955(3) 0.4066(2) 0.63714(9) 0.0381(7) Uani 1 1 d . . . . .
H00N H 0.2783 0.4110 0.6617 0.046 Uiso 1 1 calc R . . . .
F00O F -0.2885(2) 0.4137(3) 0.52589(16) 0.136(2) Uani 1 1 d . . . . .
C00P C 0.0965(3) 0.5420(2) 0.70202(11) 0.0467(9) Uani 1 1 d . . . . .
C00Q C -0.0840(3) 0.4180(2) 0.58560(11) 0.0387(7) Uani 1 1 d . . . . .
H00Q H -0.1060 0.3713 0.5968 0.046 Uiso 1 1 calc R . . . .
C00R C 0.3982(3) 0.4083(2) 0.62946(10) 0.0429(8) Uani 1 1 d . . . . .
F00S F -0.0734(4) 0.0776(3) 0.54912(13) 0.1228(15) Uani 1 1 d . . . . .
F00T F 0.4655(3) 0.3628(4) 0.68668(11) 0.141(2) Uani 1 1 d . . . . .
C12 C 0.4069(3) 0.7157(2) 0.62243(10) 0.0416(8) Uani 1 1 d . . . . .
C16 C 0.5076(3) 0.6622(2) 0.57501(12) 0.0481(9) Uani 1 1 d . . . . .
H16 H 0.5688 0.6601 0.5633 0.058 Uiso 1 1 calc R . . . .
C00W C 0.1101(3) 0.2409(2) 0.64574(10) 0.0430(8) Uani 1 1 d . . . . .
H00W H 0.1363 0.2638 0.6678 0.052 Uiso 1 1 calc R . . . .
C14 C 0.3358(3) 0.6183(3) 0.57890(13) 0.0531(10) Uani 1 1 d . . . . .
H14 H 0.2811 0.5864 0.5702 0.064 Uiso 1 1 calc R . . . .
C00Y C 0.0370(3) 0.1699(2) 0.58053(11) 0.0433(8) Uani 1 1 d . . . . .
F00Z F 0.4667(3) 0.4884(4) 0.67813(13) 0.143(2) Uani 1 1 d . . . . .
C11 C 0.4994(3) 0.7127(2) 0.60585(10) 0.0404(8) Uani 1 1 d . . . . .
C41 C 0.7011(3) 0.6910(3) 0.63659(13) 0.0510(9) Uani 1 1 d . . . . .
C012 C 0.0133(3) 0.3936(2) 0.68441(11) 0.0484(9) Uani 1 1 d . . . . .
H012 H -0.0164 0.3438 0.6789 0.058 Uiso 1 1 calc R . . . .
C013 C 0.3825(3) 0.3784(3) 0.52701(10) 0.0457(9) Uani 1 1 d . . . . .
C014 C -0.1248(3) 0.5353(2) 0.54822(12) 0.0481(9) Uani 1 1 d . . . . .
H014 H -0.1721 0.5670 0.5346 0.058 Uiso 1 1 calc R . . . .
F015 F 0.0455(9) 0.6859(4) 0.5603(2) 0.116(4) Uani 0.7 1 d . U P B 2
C15 C 0.4264(3) 0.6156(2) 0.56176(13) 0.0524(10) Uani 1 1 d . . . . .
H15 H 0.4328 0.5824 0.5413 0.063 Uiso 1 1 calc R . . . .
C13 C 0.3255(3) 0.6686(2) 0.60918(12) 0.0493(9) Uani 1 1 d . . . . .
H13 H 0.2640 0.6706 0.6206 0.059 Uiso 1 1 calc R . . . .
C29 C 0.1879(3) 0.8861(2) 0.59990(11) 0.0482(9) Uani 1 1 d . . . . .
F019 F 0.0917(6) 0.6254(3) 0.5151(2) 0.0944(18) Uani 0.7 1 d . U P B 2
F01A F -0.2883(3) 0.3818(3) 0.5835(2) 0.178(3) Uani 1 1 d . . . . .
C01B C -0.1545(3) 0.4644(2) 0.56502(13) 0.0486(9) Uani 1 1 d . . . . .
C01C C 0.0334(4) 0.5058(3) 0.72672(12) 0.0593(11) Uani 1 1 d . . . . .
H01C H 0.0195 0.5310 0.7488 0.071 Uiso 1 1 calc R . . . .
C01D C -0.0018(4) 0.1326(2) 0.54462(13) 0.0588(11) Uani 1 1 d . . . . .
F01E F 0.1145(6) 0.6561(3) 0.73930(14) 0.173(3) Uani 1 1 d . . . . .
C23 C 0.3410(3) 1.0125(2) 0.60024(12) 0.0496(9) Uani 1 1 d . . . . .
C01G C 0.1029(4) 0.1571(2) 0.64320(11) 0.0513(10) Uani 1 1 d . . . . .
C01H C 0.0095(3) 0.6342(3) 0.53547(13) 0.0538(10) Uani 1 1 d . . . . .
C30 C 0.1418(4) 0.8600(3) 0.63170(13) 0.0644(12) Uani 1 1 d . . . . .
H30 H 0.1817 0.8467 0.6530 0.077 Uiso 1 1 calc R . . . .
F01J F 0.0762(6) 0.1168(4) 0.70311(13) 0.182(3) Uani 1 1 d . . . . .
C35 C 0.6559(3) 0.8343(3) 0.59559(13) 0.0537(10) Uani 1 1 d . . . . .
B01L B 0.0973(3) 0.3889(2) 0.61861(10) 0.0301(7) Uani 1 1 d . . . . .
C01M C 0.1430(4) 0.6213(3) 0.71062(13) 0.0633(12) Uani 1 1 d . . . . .
C01N C -0.0077(4) 0.4318(3) 0.71761(13) 0.0608(12) Uani 1 1 d . . . . .
C01O C 0.0669(4) 0.1207(2) 0.61068(12) 0.0514(10) Uani 1 1 d . . . . .
H01O H 0.0625 0.0650 0.6088 0.062 Uiso 1 1 calc R . . . .
C17 C 0.3641(4) 0.8709(3) 0.55522(11) 0.0545(10) Uani 1 1 d . . . . .
C42 C 0.6756(3) 0.6137(3) 0.64745(16) 0.0649(13) Uani 1 1 d . . . . .
H42 H 0.6074 0.6007 0.6498 0.078 Uiso 1 1 calc R . . . .
C01R C -0.2653(4) 0.4390(3) 0.56043(19) 0.0742(15) Uani 1 1 d . . . . .
C01S C 0.4753(3) 0.4182(5) 0.66129(14) 0.0790(18) Uani 1 1 d . . . . .
C46 C 0.8035(3) 0.7080(3) 0.63358(15) 0.0658(12) Uani 1 1 d . . . . .
H46 H 0.8232 0.7594 0.6266 0.079 Uiso 1 1 calc R . . . .
F01U F 0.2213(6) 0.1325(3) 0.69413(14) 0.161(2) Uani 1 1 d . . . . .
F01V F 0.3592(6) 0.4451(4) 0.50660(13) 0.0885(15) Uani 0.6 1 d . U P A 1
C36 C 0.6570(4) 0.9175(3) 0.60090(17) 0.0706(13) Uani 1 1 d . . . . .
H36 H 0.6302 0.9394 0.6219 0.085 Uiso 1 1 calc R . . . .
F01X F -0.1197(11) 0.3251(5) 0.7336(3) 0.118(3) Uani 0.5 1 d . U P C 1
F01Y F -0.0581(5) 0.6683(6) 0.5127(3) 0.134(3) Uani 0.7 1 d . U P B 2
C31 C 0.0373(4) 0.8541(4) 0.63127(16) 0.0751(14) Uani 1 1 d . . . . .
H31 H 0.0070 0.8367 0.6525 0.090 Uiso 1 1 calc R . . . .
C34 C 0.1252(4) 0.9034(3) 0.56840(13) 0.0581(10) Uani 1 1 d . . . . .
H34 H 0.1544 0.9197 0.5468 0.070 Uiso 1 1 calc R . . . .
C33 C 0.0202(4) 0.8967(3) 0.56866(16) 0.0671(13) Uani 1 1 d . . . . .
H33 H -0.0208 0.9082 0.5474 0.081 Uiso 1 1 calc R . . . .
F022 F 0.2445(4) 0.6164(3) 0.7159(2) 0.189(3) Uani 1 1 d . . . . .
C1 C 0.5587(6) 0.7657(3) 0.72654(13) 0.0823(19) Uani 1 1 d . . . . .
C28 C 0.3058(4) 1.0593(3) 0.57014(16) 0.0690(13) Uani 1 1 d . . . . .
H28 H 0.2765 1.0346 0.5490 0.083 Uiso 1 1 calc R . . . .
C025 C 0.1311(6) 0.1067(3) 0.67646(14) 0.0832(19) Uani 1 1 d . . . . .
C27 C 0.3141(4) 1.1423(3) 0.57140(19) 0.0787(16) Uani 1 1 d . . . . .
H27 H 0.2905 1.1727 0.5510 0.094 Uiso 1 1 calc R . . . .
C32 C -0.0229(4) 0.8732(3) 0.60023(16) 0.0701(13) Uani 1 1 d . . . . .
H32 H -0.0936 0.8701 0.6007 0.084 Uiso 1 1 calc R . . . .
C43 C 0.7495(4) 0.5561(3) 0.6548(2) 0.0850(18) Uani 1 1 d . . . . .
H43 H 0.7311 0.5048 0.6622 0.102 Uiso 1 1 calc R . . . .
C22 C 0.4445(4) 0.9088(4) 0.53955(14) 0.0736(14) Uani 1 1 d . . . . .
H22 H 0.4791 0.9499 0.5525 0.088 Uiso 1 1 calc R . . . .
C40 C 0.6984(4) 0.8042(4) 0.56373(14) 0.0677(13) Uani 1 1 d . . . . .
H40 H 0.6989 0.7490 0.5595 0.081 Uiso 1 1 calc R . . . .
C44 C 0.8504(4) 0.5743(4) 0.65110(19) 0.0832(18) Uani 1 1 d . . . . .
H44 H 0.9003 0.5351 0.6557 0.100 Uiso 1 1 calc R . . . .
C45 C 0.8772(4) 0.6490(4) 0.64089(18) 0.0814(17) Uani 1 1 d . . . . .
H45 H 0.9457 0.6612 0.6387 0.098 Uiso 1 1 calc R . . . .
C26 C 0.3564(6) 1.1799(3) 0.60210(19) 0.0856(18) Uani 1 1 d . . . . .
H26 H 0.3638 1.2355 0.6028 0.103 Uiso 1 1 calc R . . . .
C2 C 0.6437(5) 0.8044(7) 0.71835(15) 0.095(2) Uani 1 1 d . . . . .
B1 B 0.3868(3) 0.8614(3) 0.64763(12) 0.0447(9) Uani 1 1 d . . . . .
F02G F -0.1550(12) 0.4429(10) 0.7481(4) 0.146(4) Uani 0.5 1 d . U P C 1
C5 C 0.4833(4) 0.8264(6) 0.72996(13) 0.094(3) Uani 1 1 d . . . . .
F02I F 0.4803(4) 0.3727(6) 0.52397(16) 0.0928(17) Uani 0.6 1 d . U P A 1
C02J C -0.0764(9) 0.3927(5) 0.7431(2) 0.122(3) Uani 1 1 d . . . . .
C21 C 0.4746(5) 0.8867(5) 0.50478(17) 0.092(2) Uani 1 1 d . . . . .
H21 H 0.5274 0.9141 0.4943 0.111 Uiso 1 1 calc R . . . .
C18 C 0.3143(5) 0.8081(3) 0.53653(14) 0.0761(16) Uani 1 1 d . . . . .
H18 H 0.2596 0.7822 0.5466 0.091 Uiso 1 1 calc R . . . .
C20 C 0.4272(7) 0.8252(5) 0.48629(18) 0.101(2) Uani 1 1 d . . . . .
H20 H 0.4472 0.8100 0.4630 0.121 Uiso 1 1 calc R . . . .
C4 C 0.5302(11) 0.8979(4) 0.72212(18) 0.125(4) Uani 1 1 d . . . . .
C19 C 0.3478(7) 0.7846(4) 0.50235(17) 0.107(3) Uani 1 1 d . . . . .
H19 H 0.3167 0.7410 0.4900 0.129 Uiso 1 1 calc R . . . .
C24 C 0.3809(6) 1.0515(3) 0.63093(17) 0.096(2) Uani 1 1 d . . . . .
H24 H 0.4040 1.0221 0.6517 0.115 Uiso 1 1 calc R . . . .
C37 C 0.6976(6) 0.9676(4) 0.5750(2) 0.100(2) Uani 1 1 d . . . . .
H37 H 0.6976 1.0230 0.5788 0.121 Uiso 1 1 calc R . . . .
C39 C 0.7397(5) 0.8557(5) 0.53835(18) 0.096(2) Uani 1 1 d . . . . .
H39 H 0.7688 0.8352 0.5175 0.115 Uiso 1 1 calc R . . . .
C38 C 0.7372(6) 0.9375(6) 0.5445(2) 0.109(3) Uani 1 1 d . . . . .
H38 H 0.7632 0.9723 0.5273 0.130 Uiso 1 1 calc R . . . .
C3 C 0.6279(10) 0.8815(7) 0.7136(2) 0.126(4) Uani 1 1 d . . . . .
C25 C 0.3873(8) 1.1344(4) 0.6314(2) 0.124(3) Uani 1 1 d . . . . .
H25 H 0.4139 1.1597 0.6529 0.149 Uiso 1 1 calc R . . . .
C6 C 0.5442(15) 0.6768(6) 0.7354(3) 0.116(5) Uani 0.6 1 d . U P D 1
H6A H 0.4736 0.6625 0.7306 0.174 Uiso 0.6 1 calc GR . P D 1
H6B H 0.5643 0.6671 0.7610 0.174 Uiso 0.6 1 calc GR . P D 1
H6C H 0.5854 0.6447 0.7200 0.174 Uiso 0.6 1 calc GR . P D 1
C10 C 0.3736(8) 0.8132(13) 0.7417(3) 0.141(7) Uani 0.6 1 d . U P D 1
H10A H 0.3379 0.8637 0.7412 0.211 Uiso 0.6 1 calc GR . P D 1
H10B H 0.3759 0.7914 0.7664 0.211 Uiso 0.6 1 calc GR . P D 1
H10C H 0.3387 0.7763 0.7248 0.211 Uiso 0.6 1 calc GR . P D 1
C7 C 0.7508(8) 0.7630(10) 0.7183(3) 0.105(3) Uani 0.6 1 d . U P D 1
H7A H 0.7422 0.7066 0.7132 0.158 Uiso 0.6 1 calc GR . P D 1
H7B H 0.7866 0.7700 0.7421 0.158 Uiso 0.6 1 calc GR . P D 1
H7C H 0.7895 0.7870 0.6994 0.158 Uiso 0.6 1 calc GR . P D 1
C9 C 0.4867(12) 0.9846(8) 0.7235(3) 0.110(3) Uani 0.6 1 d . U P E 1
H9A H 0.5189 1.0177 0.7058 0.165 Uiso 0.6 1 calc GR . P E 1
H9B H 0.4998 1.0063 0.7479 0.165 Uiso 0.6 1 calc GR . P E 1
H9C H 0.4144 0.9833 0.7175 0.165 Uiso 0.6 1 calc GR . P E 1
C8 C 0.7158(11) 0.9439(9) 0.7062(4) 0.119(3) Uani 0.6 1 d . U P D 1
H8A H 0.7529 0.9256 0.6857 0.179 Uiso 0.6 1 calc GR . P D 1
H8B H 0.7614 0.9483 0.7280 0.179 Uiso 0.6 1 calc GR . P D 1
H8C H 0.6862 0.9956 0.7004 0.179 Uiso 0.6 1 calc GR . P D 1
F7 F -0.0321(11) 0.3992(8) 0.7790(3) 0.149(3) Uani 0.5 1 d . U P C 1
H1A H 0.472(2) 0.8986(19) 0.6463(9) 0.019(7) Uiso 1 1 d . . . . .
H1B H 0.334(3) 0.894(3) 0.6702(13) 0.056(12) Uiso 1 1 d . . . . .
C0AA C 0.4016(17) 0.9399(13) 0.7350(5) 0.110(4) Uani 0.4 1 d . U P E 2
H0AA H 0.3802 0.9816 0.7178 0.164 Uiso 0.4 1 calc GR . P E 2
H0AB H 0.4082 0.9616 0.7596 0.164 Uiso 0.4 1 calc GR . P E 2
H0AC H 0.3517 0.8975 0.7339 0.164 Uiso 0.4 1 calc GR . P E 2
C1AA C 0.4248(17) 0.731(2) 0.7418(5) 0.160(7) Uani 0.4 1 d . U P D 2
H1AA H 0.3775 0.7056 0.7237 0.193 Uiso 0.4 1 calc R . P D 2
H1AB H 0.4168 0.7188 0.7677 0.193 Uiso 0.4 1 calc R . P D 2
C2AA C 0.7599(14) 0.8586(15) 0.7072(6) 0.115(3) Uani 0.4 1 d . U P D 2
H2AA H 0.8112 0.8708 0.7269 0.138 Uiso 0.4 1 calc R . P D 2
H2AB H 0.7829 0.8555 0.6822 0.138 Uiso 0.4 1 calc R . P D 2
C3AA C 0.6054(17) 0.9933(12) 0.7113(6) 0.114(3) Uani 0.4 1 d . U P D 2
H3AA H 0.5936 1.0189 0.6872 0.137 Uiso 0.4 1 calc R . P D 2
H3AB H 0.6320 1.0271 0.7316 0.137 Uiso 0.4 1 calc R . P D 2
C4AA C 0.661(2) 0.6884(12) 0.7276(5) 0.135(6) Uani 0.4 1 d . U P D 2
H4AA H 0.6645 0.6520 0.7067 0.162 Uiso 0.4 1 calc R . P D 2
H4AB H 0.6910 0.6702 0.7513 0.162 Uiso 0.4 1 calc R . P D 2
F4 F 0.4437(7) 0.3120(5) 0.52513(19) 0.0725(18) Uani 0.4 1 d . U P A 2
F5 F 0.4373(8) 0.4346(6) 0.5138(2) 0.0767(19) Uani 0.4 1 d . U P A 2
F0AA F 0.3049(7) 0.3612(7) 0.5018(2) 0.067(2) Uani 0.4 1 d . U P A 2
F2 F 0.013(2) 0.6301(8) 0.5010(3) 0.104(5) Uani 0.3 1 d . U P B 1
F1AA F -0.0594(10) 0.6942(5) 0.5411(4) 0.072(3) Uani 0.3 1 d . U P B 1
F10 F 0.0874(12) 0.6663(12) 0.5506(6) 0.105(7) Uani 0.3 1 d . U P B 1
F2AA F -0.1617(11) 0.3681(9) 0.7235(4) 0.153(3) Uani 0.5 1 d . U P C 2
F3AA F -0.0271(10) 0.3249(6) 0.7595(3) 0.137(3) Uani 0.5 1 d . U P C 2
F13 F -0.1211(14) 0.4325(9) 0.7673(3) 0.136(4) Uani 0.5 1 d . U P C 2


_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 P2 2.1871(11) . ?
Fe1 N1 2.044(3) . ?
Fe1 C1 2.043(5) . ?
Fe1 C2 2.077(5) . ?
Fe1 B1 2.183(4) . ?
Fe1 C5 2.046(5) . ?
Fe1 C4 2.057(5) . ?
Fe1 C3 2.046(7) . ?
Fe1 H1A 1.81(3) . ?
P2 C11 1.822(4) . ?
P2 C41 1.827(4) . ?
P2 C35 1.832(5) . ?
P1 C29 1.812(5) . ?
P1 C23 1.824(4) . ?
P1 C17 1.818(4) . ?
P1 B1 1.982(4) . ?
F004 C01R 1.322(6) . ?
N1 H1 0.9800 . ?
N1 C12 1.455(5) . ?
N1 B1 1.527(5) . ?
F006 C01S 1.313(6) . ?
C007 C00C 1.395(5) . ?
C007 C00W 1.389(5) . ?
C007 B01L 1.641(5) . ?
C008 C009 1.394(5) . ?
C008 C00Q 1.405(5) . ?
C008 B01L 1.629(5) . ?
C009 H009 0.9300 . ?
C009 C00J 1.390(5) . ?
F00A C01D 1.303(6) . ?
C00B H00B 0.9300 . ?
C00B C00D 1.388(4) . ?
C00B C00H 1.401(4) . ?
C00C H00C 0.9300 . ?
C00C C00Y 1.391(5) . ?
C00D C00M 1.384(5) . ?
C00D C013 1.490(5) . ?
F00E C01M 1.293(6) . ?
F00F C025 1.282(6) . ?
F00G C01D 1.295(6) . ?
C00H C00N 1.388(5) . ?
C00H B01L 1.643(5) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.399(5) . ?
C00I C00P 1.391(5) . ?
C00J C014 1.371(5) . ?
C00J C01H 1.491(5) . ?
C00K C012 1.392(5) . ?
C00K B01L 1.642(5) . ?
F00L C013 1.270(8) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.377(5) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.393(5) . ?
F00O C01R 1.333(8) . ?
C00P C01C 1.391(6) . ?
C00P C01M 1.477(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C01B 1.384(5) . ?
C00R C01S 1.492(6) . ?
F00S C01D 1.328(6) . ?
F00T C01S 1.311(8) . ?
C12 C11 1.388(5) . ?
C12 C13 1.384(6) . ?
C16 H16 0.9300 . ?
C16 C11 1.404(5) . ?
C16 C15 1.378(6) . ?
C00W H00W 0.9300 . ?
C00W C01G 1.399(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(6) . ?
C14 C13 1.389(6) . ?
C00Y C01D 1.497(6) . ?
C00Y C01O 1.397(6) . ?
F00Z C01S 1.323(8) . ?
C41 C42 1.389(7) . ?
C41 C46 1.384(6) . ?
C012 H012 0.9300 . ?
C012 C01N 1.399(5) . ?
C013 F01V 1.355(7) . ?
C013 F02I 1.298(6) . ?
C013 F4 1.368(7) . ?
C013 F5 1.288(8) . ?
C013 F0AA 1.353(10) . ?
C014 H014 0.9300 . ?
C014 C01B 1.392(6) . ?
F015 C01H 1.308(9) . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C29 C30 1.400(6) . ?
C29 C34 1.390(6) . ?
F019 C01H 1.351(7) . ?
F01A C01R 1.312(7) . ?
C01B C01R 1.512(6) . ?
C01C H01C 0.9300 . ?
C01C C01N 1.374(7) . ?
F01E C01M 1.263(6) . ?
C23 C28 1.391(6) . ?
C23 C24 1.359(7) . ?
C01G C01O 1.377(6) . ?
C01G C025 1.491(6) . ?
C01H F01Y 1.300(7) . ?
C01H F2 1.252(12) . ?
C01H F1AA 1.369(10) . ?
C01H F10 1.247(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(7) . ?
F01J C025 1.249(7) . ?
C35 C36 1.395(7) . ?
C35 C40 1.402(7) . ?
C01M F022 1.336(7) . ?
C01N C02J 1.477(7) . ?
C01O H01O 0.9300 . ?
C17 C22 1.381(7) . ?
C17 C18 1.383(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.376(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.390(8) . ?
F01U C025 1.377(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(9) . ?
F01X C02J 1.294(13) . ?
C31 H31 0.9300 . ?
C31 C32 1.367(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.384(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.361(8) . ?
C1 C2 1.335(10) . ?
C1 C5 1.423(10) . ?
C1 C6 1.526(10) . ?
C1 C1AA 1.96(2) . ?
C1 C4AA 1.85(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.382(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.360(9) . ?
C32 H32 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.372(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.389(8) . ?
C40 H40 0.9300 . ?
C40 C39 1.388(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.347(9) . ?
C45 H45 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.342(10) . ?
C2 C3 1.306(13) . ?
C2 C7 1.566(12) . ?
C2 C2AA 1.84(2) . ?
C2 C4AA 1.97(2) . ?
B1 H1A 1.28(3) . ?
B1 H1B 1.23(4) . ?
F02G C02J 1.348(19) . ?
C5 C4 1.375(12) . ?
C5 C10 1.542(12) . ?
C5 C1AA 1.82(4) . ?
C02J F7 1.393(16) . ?
C02J F2AA 1.349(17) . ?
C02J F3AA 1.411(15) . ?
C02J F13 1.271(13) . ?
C21 H21 0.9300 . ?
C21 C20 1.351(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.397(11) . ?
C4 C3 1.364(14) . ?
C4 C9 1.550(13) . ?
C4 C0AA 1.91(2) . ?
C4 C3AA 1.92(2) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.378(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.343(11) . ?
C39 H39 0.9300 . ?
C39 C38 1.377(12) . ?
C38 H38 0.9300 . ?
C3 C8 1.586(15) . ?
C3 C2AA 1.80(2) . ?
C3 C3AA 1.88(2) . ?
C25 H25 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?

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
P2 Fe1 H1A 90.2(10) . . ?
N1 Fe1 P2 84.64(9) . . ?
N1 Fe1 C2 141.7(3) . . ?
N1 Fe1 B1 42.18(15) . . ?
N1 Fe1 C5 96.6(2) . . ?
N1 Fe1 C4 123.3(4) . . ?
N1 Fe1 C3 161.4(4) . . ?
N1 Fe1 H1A 74.8(10) . . ?
C1 Fe1 P2 114.6(2) . . ?
C1 Fe1 N1 106.1(2) . . ?
C1 Fe1 C2 37.8(3) . . ?
C1 Fe1 B1 132.2(3) . . ?
C1 Fe1 C5 40.7(3) . . ?
C1 Fe1 C4 65.9(2) . . ?
C1 Fe1 C3 64.7(3) . . ?
C1 Fe1 H1A 155.1(10) . . ?
C2 Fe1 P2 99.24(18) . . ?
C2 Fe1 B1 161.8(2) . . ?
C2 Fe1 H1A 142.7(11) . . ?
B1 Fe1 P2 98.94(12) . . ?
B1 Fe1 H1A 35.8(10) . . ?
C5 Fe1 P2 154.7(3) . . ?
C5 Fe1 C2 64.5(2) . . ?
C5 Fe1 B1 98.7(2) . . ?
C5 Fe1 C4 39.2(4) . . ?
C5 Fe1 C3 65.7(3) . . ?
C5 Fe1 H1A 114.5(10) . . ?
C4 Fe1 P2 151.6(4) . . ?
C4 Fe1 C2 63.0(3) . . ?
C4 Fe1 B1 99.6(3) . . ?
C4 Fe1 H1A 92.4(10) . . ?
C3 Fe1 P2 113.8(4) . . ?
C3 Fe1 C2 36.9(4) . . ?
C3 Fe1 B1 131.3(5) . . ?
C3 Fe1 C4 38.8(4) . . ?
C3 Fe1 H1A 106.5(11) . . ?
C11 P2 Fe1 103.24(12) . . ?
C11 P2 C41 101.57(17) . . ?
C11 P2 C35 106.11(18) . . ?
C41 P2 Fe1 122.40(15) . . ?
C41 P2 C35 102.1(2) . . ?
C35 P2 Fe1 119.10(16) . . ?
C29 P1 C23 106.12(18) . . ?
C29 P1 C17 106.7(2) . . ?
C29 P1 B1 107.6(2) . . ?
C23 P1 B1 107.7(2) . . ?
C17 P1 C23 104.9(2) . . ?
C17 P1 B1 122.68(18) . . ?
Fe1 N1 H1 112.3 . . ?
C12 N1 Fe1 119.1(2) . . ?
C12 N1 H1 112.3 . . ?
C12 N1 B1 121.8(3) . . ?
B1 N1 Fe1 73.8(2) . . ?
B1 N1 H1 112.3 . . ?
C00C C007 B01L 121.9(3) . . ?
C00W C007 C00C 116.1(3) . . ?
C00W C007 B01L 121.6(3) . . ?
C009 C008 C00Q 115.5(3) . . ?
C009 C008 B01L 123.5(3) . . ?
C00Q C008 B01L 120.5(3) . . ?
C008 C009 H009 118.8 . . ?
C00J C009 C008 122.4(3) . . ?
C00J C009 H009 118.8 . . ?
C00D C00B H00B 118.9 . . ?
C00D C00B C00H 122.1(3) . . ?
C00H C00B H00B 118.9 . . ?
C007 C00C H00C 118.8 . . ?
C00Y C00C C007 122.4(3) . . ?
C00Y C00C H00C 118.8 . . ?
C00B C00D C013 120.6(3) . . ?
C00M C00D C00B 120.9(3) . . ?
C00M C00D C013 118.4(3) . . ?
C00B C00H B01L 121.5(3) . . ?
C00N C00H C00B 115.7(3) . . ?
C00N C00H B01L 122.4(3) . . ?
C00K C00I H00I 118.7 . . ?
C00P C00I H00I 118.7 . . ?
C00P C00I C00K 122.6(3) . . ?
C009 C00J C01H 119.6(3) . . ?
C014 C00J C009 120.9(3) . . ?
C014 C00J C01H 119.5(3) . . ?
C00I C00K B01L 120.0(3) . . ?
C012 C00K C00I 115.7(3) . . ?
C012 C00K B01L 124.1(3) . . ?
C00D C00M H00M 121.0 . . ?
C00R C00M C00D 117.9(3) . . ?
C00R C00M H00M 121.0 . . ?
C00H C00N H00N 118.9 . . ?
C00H C00N C00R 122.3(3) . . ?
C00R C00N H00N 118.9 . . ?
C00I C00P C01M 119.3(4) . . ?
C01C C00P C00I 120.3(4) . . ?
C01C C00P C01M 120.4(4) . . ?
C008 C00Q H00Q 118.8 . . ?
C01B C00Q C008 122.3(3) . . ?
C01B C00Q H00Q 118.8 . . ?
C00M C00R C00N 121.0(3) . . ?
C00M C00R C01S 121.1(3) . . ?
C00N C00R C01S 117.8(3) . . ?
C11 C12 N1 117.4(3) . . ?
C13 C12 N1 122.1(3) . . ?
C13 C12 C11 120.4(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C11 121.0(4) . . ?
C007 C00W H00W 118.9 . . ?
C007 C00W C01G 122.3(4) . . ?
C01G C00W H00W 118.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C00C C00Y C01D 119.9(3) . . ?
C00C C00Y C01O 120.3(4) . . ?
C01O C00Y C01D 119.8(3) . . ?
C12 C11 P2 114.7(3) . . ?
C12 C11 C16 118.5(3) . . ?
C16 C11 P2 126.5(3) . . ?
C42 C41 P2 120.3(3) . . ?
C46 C41 P2 121.8(4) . . ?
C46 C41 C42 117.7(4) . . ?
C00K C012 H012 118.9 . . ?
C00K C012 C01N 122.1(4) . . ?
C01N C012 H012 118.9 . . ?
F00L C013 C00D 114.0(4) . . ?
F00L C013 F01V 102.2(5) . . ?
F00L C013 F02I 113.2(6) . . ?
F01V C013 C00D 109.3(4) . . ?
F02I C013 C00D 114.7(4) . . ?
F02I C013 F01V 101.8(5) . . ?
F4 C013 C00D 110.7(4) . . ?
F5 C013 C00D 116.0(5) . . ?
F5 C013 F4 102.9(7) . . ?
F5 C013 F0AA 108.5(7) . . ?
F0AA C013 C00D 114.9(5) . . ?
F0AA C013 F4 102.4(6) . . ?
C00J C014 H014 120.9 . . ?
C00J C014 C01B 118.3(3) . . ?
C01B C014 H014 120.9 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C30 C29 P1 121.6(3) . . ?
C34 C29 P1 120.2(3) . . ?
C34 C29 C30 118.1(4) . . ?
C00Q C01B C014 120.6(3) . . ?
C00Q C01B C01R 120.6(4) . . ?
C014 C01B C01R 118.8(4) . . ?
C00P C01C H01C 120.9 . . ?
C01N C01C C00P 118.3(4) . . ?
C01N C01C H01C 120.9 . . ?
F00A C01D F00S 102.7(4) . . ?
F00A C01D C00Y 113.4(4) . . ?
F00G C01D F00A 108.8(5) . . ?
F00G C01D F00S 103.8(5) . . ?
F00G C01D C00Y 114.7(3) . . ?
F00S C01D C00Y 112.5(4) . . ?
C28 C23 P1 121.2(4) . . ?
C24 C23 P1 121.0(4) . . ?
C24 C23 C28 117.6(5) . . ?
C00W C01G C025 119.6(4) . . ?
C01O C01G C00W 120.7(4) . . ?
C01O C01G C025 119.7(4) . . ?
F015 C01H C00J 112.7(5) . . ?
F015 C01H F019 100.3(6) . . ?
F019 C01H C00J 113.3(4) . . ?
F01Y C01H C00J 115.0(4) . . ?
F01Y C01H F015 110.5(7) . . ?
F01Y C01H F019 103.8(6) . . ?
F2 C01H C00J 112.9(7) . . ?
F2 C01H F1AA 104.6(11) . . ?
F1AA C01H C00J 110.3(6) . . ?
F10 C01H C00J 116.2(7) . . ?
F10 C01H F2 112.3(14) . . ?
F10 C01H F1AA 98.9(12) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
C36 C35 P2 119.9(4) . . ?
C36 C35 C40 117.7(5) . . ?
C40 C35 P2 122.4(4) . . ?
C007 B01L C00H 103.0(2) . . ?
C007 B01L C00K 113.6(3) . . ?
C008 B01L C007 113.1(3) . . ?
C008 B01L C00H 113.2(3) . . ?
C008 B01L C00K 103.6(2) . . ?
C00K B01L C00H 110.7(3) . . ?
F00E C01M C00P 114.9(4) . . ?
F00E C01M F022 98.8(6) . . ?
F01E C01M F00E 108.7(5) . . ?
F01E C01M C00P 116.1(5) . . ?
F01E C01M F022 104.7(6) . . ?
F022 C01M C00P 111.8(4) . . ?
C012 C01N C02J 119.7(4) . . ?
C01C C01N C012 121.0(4) . . ?
C01C C01N C02J 119.3(4) . . ?
C00Y C01O H01O 120.9 . . ?
C01G C01O C00Y 118.2(3) . . ?
C01G C01O H01O 120.9 . . ?
C22 C17 P1 120.0(4) . . ?
C22 C17 C18 119.6(5) . . ?
C18 C17 P1 120.4(4) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(5) . . ?
C43 C42 H42 119.4 . . ?
F004 C01R F00O 105.1(4) . . ?
F004 C01R C01B 113.2(4) . . ?
F00O C01R C01B 110.6(5) . . ?
F01A C01R F004 106.1(5) . . ?
F01A C01R F00O 108.6(6) . . ?
F01A C01R C01B 112.9(4) . . ?
F006 C01S C00R 113.7(4) . . ?
F006 C01S F00Z 105.0(5) . . ?
F00T C01S F006 107.3(5) . . ?
F00T C01S C00R 111.7(5) . . ?
F00T C01S F00Z 106.4(5) . . ?
F00Z C01S C00R 112.1(5) . . ?
C41 C46 H46 119.8 . . ?
C41 C46 C45 120.5(5) . . ?
C45 C46 H46 119.8 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(5) . . ?
C32 C31 H31 119.4 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(5) . . ?
C33 C34 H34 119.5 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33 120.2 . . ?
C2 C1 Fe1 72.5(3) . . ?
C2 C1 C5 105.9(6) . . ?
C2 C1 C6 129.0(10) . . ?
C2 C1 C1AA 168.0(12) . . ?
C2 C1 C4AA 74.2(10) . . ?
C5 C1 Fe1 69.7(3) . . ?
C5 C1 C6 124.8(10) . . ?
C5 C1 C1AA 62.7(12) . . ?
C5 C1 C4AA 173.7(7) . . ?
C6 C1 Fe1 127.7(5) . . ?
C1AA C1 Fe1 104.9(8) . . ?
C4AA C1 Fe1 115.9(7) . . ?
C4AA C1 C1AA 116.8(14) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
F00F C025 C01G 115.4(4) . . ?
F00F C025 F01U 100.0(6) . . ?
F01J C025 F00F 115.5(5) . . ?
F01J C025 C01G 114.8(5) . . ?
F01J C025 F01U 97.0(6) . . ?
F01U C025 C01G 111.2(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 H27 119.6 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 120.0 . . ?
C17 C22 H22 119.4 . . ?
C17 C22 C21 121.2(6) . . ?
C21 C22 H22 119.4 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(6) . . ?
C39 C40 H40 119.5 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.0 . . ?
C46 C45 H45 119.6 . . ?
C44 C45 C46 120.8(5) . . ?
C44 C45 H45 119.6 . . ?
C27 C26 H26 120.9 . . ?
C25 C26 C27 118.2(5) . . ?
C25 C26 H26 120.9 . . ?
C1 C2 Fe1 69.7(3) . . ?
C1 C2 C7 123.4(10) . . ?
C1 C2 C2AA 179.4(11) . . ?
C1 C2 C4AA 65.0(11) . . ?
C3 C2 Fe1 70.3(4) . . ?
C3 C2 C1 111.9(7) . . ?
C3 C2 C7 124.4(11) . . ?
C3 C2 C2AA 67.6(11) . . ?
C3 C2 C4AA 176.4(12) . . ?
C7 C2 Fe1 132.2(5) . . ?
C2AA C2 Fe1 110.1(8) . . ?
C2AA C2 C4AA 115.5(13) . . ?
C4AA C2 Fe1 109.5(8) . . ?
Fe1 B1 H1A 55.9(14) . . ?
Fe1 B1 H1B 108(2) . . ?
P1 B1 Fe1 144.9(2) . . ?
P1 B1 H1A 96.4(15) . . ?
P1 B1 H1B 101(2) . . ?
N1 B1 Fe1 64.05(19) . . ?
N1 B1 P1 120.1(3) . . ?
N1 B1 H1A 113.3(15) . . ?
N1 B1 H1B 114(2) . . ?
H1A B1 H1B 110(3) . . ?
C1 C5 Fe1 69.5(3) . . ?
C1 C5 C10 126.1(11) . . ?
C1 C5 C1AA 73.3(10) . . ?
C4 C5 Fe1 70.9(4) . . ?
C4 C5 C1 105.7(6) . . ?
C4 C5 C10 128.1(12) . . ?
C4 C5 C1AA 177.9(9) . . ?
C10 C5 Fe1 126.0(5) . . ?
C1AA C5 Fe1 110.3(8) . . ?
F01X C02J C01N 119.4(6) . . ?
F01X C02J F02G 104.1(12) . . ?
F01X C02J F7 117.6(10) . . ?
F02G C02J C01N 108.3(8) . . ?
F02G C02J F7 96.0(8) . . ?
F7 C02J C01N 108.1(8) . . ?
F2AA C02J C01N 109.0(8) . . ?
F2AA C02J F3AA 108.8(9) . . ?
F3AA C02J C01N 109.4(8) . . ?
F13 C02J C01N 121.8(8) . . ?
F13 C02J F2AA 96.6(13) . . ?
F13 C02J F3AA 110.2(10) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.9(7) . . ?
C20 C21 H21 120.1 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.5(6) . . ?
C19 C20 H20 120.2 . . ?
C5 C4 Fe1 70.0(3) . . ?
C5 C4 C9 128.7(13) . . ?
C5 C4 C0AA 81.4(12) . . ?
C5 C4 C3AA 175.6(11) . . ?
C3 C4 Fe1 70.1(4) . . ?
C3 C4 C5 108.2(6) . . ?
C3 C4 C9 123.1(14) . . ?
C3 C4 C0AA 170.0(12) . . ?
C3 C4 C3AA 67.5(11) . . ?
C9 C4 Fe1 127.2(5) . . ?
C0AA C4 Fe1 116.9(8) . . ?
C0AA C4 C3AA 102.8(10) . . ?
C3AA C4 Fe1 108.5(8) . . ?
C18 C19 C20 121.1(7) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.1(7) . . ?
C38 C37 H37 119.5 . . ?
C40 C39 H39 120.5 . . ?
C38 C39 C40 119.1(7) . . ?
C38 C39 H39 120.5 . . ?
C37 C38 C39 120.9(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C2 C3 Fe1 72.8(4) . . ?
C2 C3 C4 108.1(7) . . ?
C2 C3 C8 123.5(13) . . ?
C2 C3 C2AA 70.4(12) . . ?
C2 C3 C3AA 175.1(9) . . ?
C4 C3 Fe1 71.0(4) . . ?
C4 C3 C8 127.6(14) . . ?
C4 C3 C2AA 174.5(9) . . ?
C4 C3 C3AA 70.5(11) . . ?
C8 C3 Fe1 129.9(7) . . ?
C2AA C3 Fe1 113.0(9) . . ?
C2AA C3 C3AA 110.6(11) . . ?
C3AA C3 Fe1 110.6(8) . . ?
C26 C25 C24 122.4(6) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C0AA H0AA 109.5 . . ?
C4 C0AA H0AB 109.5 . . ?
C4 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1 C1AA H1AA 119.1 . . ?
C1 C1AA H1AB 119.1 . . ?
C5 C1AA C1 44.1(7) . . ?
C5 C1AA H1AA 119.1 . . ?
C5 C1AA H1AB 119.1 . . ?
H1AA C1AA H1AB 116.6 . . ?
C2 C2AA H2AA 119.3 . . ?
C2 C2AA H2AB 119.3 . . ?
C3 C2AA C2 42.0(6) . . ?
C3 C2AA H2AA 119.3 . . ?
C3 C2AA H2AB 119.3 . . ?
H2AA C2AA H2AB 116.8 . . ?
C4 C3AA H3AA 119.3 . . ?
C4 C3AA H3AB 119.3 . . ?
C3 C3AA C4 42.1(6) . . ?
C3 C3AA H3AA 119.3 . . ?
C3 C3AA H3AB 119.3 . . ?
H3AA C3AA H3AB 116.8 . . ?
C1 C4AA C2 40.8(5) . . ?
C1 C4AA H4AA 119.3 . . ?
C1 C4AA H4AB 119.3 . . ?
C2 C4AA H4AA 119.3 . . ?
C2 C4AA H4AB 119.3 . . ?
H4AA C4AA H4AB 117.0 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.251 -0.165 0.351 198 46 ' '
2 0.251 0.665 0.851 198 46 ' '
3 0.277 0.448 0.259 9 0 ' '
4 0.277 0.052 0.759 9 0 ' '
5 0.749 0.335 0.149 198 46 ' '
6 0.749 0.165 0.649 198 46 ' '
7 0.723 0.948 0.241 9 0 ' '
8 0.723 0.552 0.741 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.743
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# 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_complex-3
_database_code_depnum_ccdc_archive 'CCDC 2033260'
loop_
_audit_author_name
_audit_author_address
'Maofu Pang'
;Shandong University
China
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '6(C28 H31 B Fe N P)'
_chemical_formula_sum            'C168 H186 B6 Fe6 N6 P6'
_chemical_formula_weight         2875.00
_chemical_melting_point          ?
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.3228(2)
_cell_length_b                   26.7339(3)
_cell_length_c                   35.8973(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.9300(10)
_cell_angle_gamma                90
_cell_volume                     14484.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.738
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            77393
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.928
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15495
_reflns_number_total             25279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1807
_refine_ls_number_reflns         25279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0995P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1710
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C7AA(H7AA), C99(H99), C17(H17), C7BA(H7BA), C120(H120),
 C42(H42), C67(H67), C108(H108), C24(H24), C105(H105), C4AA(H4AA), C57(H57),
 C46(H46), C92(H92), C126(H126), C109(H109), C3BA(H3BA), C129(H129), C27(H27),
 C54(H54), C130(H130), C114(H114), C29(H29), C22(H22), C95(H95), C26(H26),
 C101(H101), C28(H28), C117(H117), C1AA(H1AA), C103(H103), C9AA(H9AA), C36(H36),
  C40(H40), C122(H122), C123(H123), C16(H16), C45(H45), C38(H38), C63(H63),
 C106(H106), C32(H32), C124(H124), C1BA(H1BA), C127(H127), C115(H115), C59(H59),
  C51(H51), C13(H13), C31(H31), C52(H52), C102(H102), C3AA(H3AA), C43(H43),
 C100(H100), C116(H116), C6BA(H6BA), C2AA(H2AA), C61(H61), C121(H121), C14(H14),
  C66(H66), C25(H25), C53(H53), C30(H30), C94(H94), C15(H15), C60(H60),
 C58(H58), C93(H93), C0BA(H0BA), C8AA(H8AA), C37(H37), C39(H39), C4BA(H4BA),
 C5BA(H5BA), C64(H64), C65(H65), C44(H44), C107(H107), C21(H21), C128(H128)
2.b Idealised Me refined as rotating group:
 C192(H19A,H19B,H19C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C182(H18G,H18H,H18I),
 C189(H18A,H18B,H18C), C6(H6A,H6B,H6C), C152(H15A,H15B,H15C), C148(H14A,H14B,
 H14C), C191(H19D,H19E,H19F), C190(H19G,H19H,H19I), C172(H17A,H17B,H17C),
 C10(H10A,H10B,H10C), C158(H15J,H15K,H15L), C179(H17J,H17K,H17L), C171(H17D,
 H17E,H17F), C169(H16J,H16K,H16L), C181(H18J,H18K,H18L), C170(H17G,H17H,H17I),
 C7(H7A,H7B,H7C), C188(H18D,H18E,H18F), C180(H18M,H18N,H18O), C162(H16A,H16B,
 H16C), C150(H15D,H15E,H15F), C151(H15G,H15H,H15I), C178(H17M,H17N,H17O),
 C160(H16D,H16E,H16F), C159(H15M,H15N,H15O), C149(H14D,H14E,H14F), C168(H16M,
 H16N,H16O), C161(H16G,H16H,H16I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.68216(3) 0.68935(2) 0.32657(2) 0.02024(13) Uani 1 1 d . . . . .
Fe2 Fe 0.67271(3) 1.02391(2) 0.33356(2) 0.01968(13) Uani 1 1 d . . . . .
Fe3 Fe 0.17249(3) 0.31288(2) 0.33512(2) 0.02011(13) Uani 1 1 d . . . . .
Fe4 Fe 0.18211(3) 0.64596(2) 0.32772(2) 0.01994(13) Uani 1 1 d . . . . .
Fe5 Fe 1.17857(3) 0.98818(2) 0.32543(2) 0.02110(13) Uani 1 1 d . . . . .
Fe6 Fe 0.67816(3) 0.34772(2) 0.32904(2) 0.02098(13) Uani 1 1 d . . . . .
P13 P 0.15522(5) 0.30925(3) 0.39383(2) 0.01934(18) Uani 1 1 d . . . . .
P34 P 0.16054(5) 0.64225(3) 0.38583(2) 0.02102(18) Uani 1 1 d . . . . .
P55 P 0.65671(5) 1.02652(3) 0.39236(2) 0.02017(18) Uani 1 1 d . . . . .
P1 P 0.65787(5) 0.69542(3) 0.38426(2) 0.02088(18) Uani 1 1 d . . . . .
P97 P 1.15504(5) 0.97756(3) 0.38285(2) 0.02126(18) Uani 1 1 d . . . . .
P118 P 0.65559(5) 0.35800(3) 0.38670(2) 0.02118(18) Uani 1 1 d . . . . .
N26 N 0.08797(18) 0.41403(9) 0.35683(8) 0.0281(6) Uani 1 1 d . . . . .
N47 N 0.09096(19) 0.74597(9) 0.34777(8) 0.0305(6) Uani 1 1 d . . . . .
N110 N 1.10290(18) 1.08874(9) 0.35352(8) 0.0299(6) Uani 1 1 d . . . . .
N68 N 0.58629(18) 0.92288(9) 0.35412(8) 0.0284(6) Uani 1 1 d . . . . .
N1 N 0.5946(2) 0.58944(10) 0.34910(8) 0.0343(7) Uani 1 1 d . . . . .
N131 N 0.60258(18) 0.24705(9) 0.35704(8) 0.0292(6) Uani 1 1 d . . . . .
C12 C 0.6081(2) 0.59370(11) 0.38823(10) 0.0257(7) Uani 1 1 d . . . . .
C5AA C 0.1064(2) 0.41182(11) 0.39595(9) 0.0234(7) Uani 1 1 d . . . . .
C96 C 1.1135(2) 1.08052(11) 0.39188(10) 0.0266(7) Uani 1 1 d . . . . .
C33 C 0.1074(2) 0.74426(11) 0.38670(9) 0.0259(7) Uani 1 1 d . . . . .
C113 C 0.6138(2) 0.25532(11) 0.39554(10) 0.0241(7) Uani 1 1 d . . . . .
C6AA C 0.2460(2) 0.28142(11) 0.42738(8) 0.0218(6) Uani 1 1 d . . . . .
C50 C 0.60439(19) 0.92451(11) 0.39326(9) 0.0213(7) Uani 1 1 d . . . . .
C5 C 0.6525(2) 0.73828(11) 0.28072(9) 0.0254(7) Uani 1 1 d . . . . .
C146 C 0.6464(2) 1.08914(12) 0.30134(10) 0.0303(8) Uani 1 1 d . . . . .
C19 C 0.5319(2) 0.73732(12) 0.42632(10) 0.0298(8) Uani 1 1 d . . . . .
H19 H 0.5686 0.7263 0.4481 0.036 Uiso 1 1 calc R . . . .
C156 C 0.1458(2) 0.24813(12) 0.30228(10) 0.0316(8) Uani 1 1 d . . . . .
C20 C 0.4535(2) 0.76097(13) 0.42907(10) 0.0312(8) Uani 1 1 d . . . . .
H20 H 0.4385 0.7661 0.4528 0.037 Uiso 1 1 calc R . . . .
C7AA C 0.2395(2) 0.23562(12) 0.44515(9) 0.0272(7) Uani 1 1 d . . . . .
H7AA H 0.1854 0.2191 0.4422 0.033 Uiso 1 1 calc R . . . .
C49 C 0.6432(2) 0.96559(11) 0.41430(9) 0.0242(7) Uani 1 1 d . . . . .
C99 C 1.2320(2) 0.89614(12) 0.42758(9) 0.0270(7) Uani 1 1 d . . . . .
H99 H 1.1783 0.8796 0.4203 0.032 Uiso 1 1 calc R . . . .
C166 C 0.1525(2) 0.59619(12) 0.28268(9) 0.0289(7) Uani 1 1 d . . . . .
C56 C 0.7484(2) 1.05332(11) 0.42618(9) 0.0239(7) Uani 1 1 d . . . . .
C0AA C 0.1428(2) 0.36990(11) 0.41658(8) 0.0219(6) Uani 1 1 d . . . . .
C112 C 0.6435(2) 0.30056(11) 0.41348(9) 0.0253(7) Uani 1 1 d . . . . .
C17 C 0.4997(2) 0.74656(11) 0.35929(9) 0.0298(7) Uani 1 1 d . . . . .
H17 H 0.5147 0.7419 0.3355 0.036 Uiso 1 1 calc R . . . .
C155 C 0.2240(2) 0.24082(11) 0.32994(10) 0.0276(7) Uani 1 1 d . . . . .
C98 C 1.2416(2) 0.94504(11) 0.41571(9) 0.0253(7) Uani 1 1 d . . . . .
C119 C 0.7436(2) 0.39021(11) 0.41921(9) 0.0230(7) Uani 1 1 d . . . . .
C175 C 0.6899(2) 0.42200(12) 0.31190(10) 0.0308(8) Uani 1 1 d . . . . .
C165 C 0.1983(2) 0.57047(12) 0.31493(10) 0.0308(8) Uani 1 1 d . . . . .
C91 C 1.1428(2) 1.03483(11) 0.40986(9) 0.0233(7) Uani 1 1 d . . . . .
C7BA C 0.0369(2) 0.26973(14) 0.44027(10) 0.0353(8) Uani 1 1 d . . . . .
H7BA H 0.0764 0.2813 0.4611 0.042 Uiso 1 1 calc R . . . .
C185 C 1.1911(2) 0.91394(11) 0.30807(10) 0.0292(7) Uani 1 1 d . . . . .
C23 C 0.7448(2) 0.72548(11) 0.41823(9) 0.0246(7) Uani 1 1 d . . . . .
C120 C 0.7341(2) 0.43866(12) 0.43224(10) 0.0303(8) Uani 1 1 d . . . . .
H120 H 0.6805 0.4554 0.4255 0.036 Uiso 1 1 calc R . . . .
C42 C 0.0014(2) 0.59049(12) 0.36408(9) 0.0293(7) Uani 1 1 d . . . . .
H42 H 0.0151 0.5937 0.3399 0.035 Uiso 1 1 calc R . . . .
C67 C 0.5404(2) 1.06635(14) 0.43961(10) 0.0373(9) Uani 1 1 d . . . . .
H67 H 0.5807 1.0551 0.4602 0.045 Uiso 1 1 calc R . . . .
C108 C 0.9504(2) 0.90820(13) 0.42599(10) 0.0347(8) Uani 1 1 d . . . . .
H108 H 0.9364 0.9008 0.4496 0.042 Uiso 1 1 calc R . . . .
C35 C 0.2488(2) 0.61403(11) 0.42081(9) 0.0240(7) Uani 1 1 d . . . . .
C24 C 0.7362(2) 0.77429(11) 0.43101(9) 0.0256(7) Uani 1 1 d . . . . .
H24 H 0.6827 0.7911 0.4244 0.031 Uiso 1 1 calc R . . . .
C105 C 0.9935(2) 0.93064(11) 0.35626(10) 0.0294(7) Uani 1 1 d . . . . .
H105 H 1.0077 0.9378 0.3327 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7830(2) 0.74196(12) 0.32380(9) 0.0277(7) Uani 1 1 d . . . . .
C4 C 0.6980(2) 0.76476(11) 0.31281(9) 0.0261(7) Uani 1 1 d . . . . .
C11 C 0.6418(2) 0.63652(12) 0.40834(9) 0.0261(7) Uani 1 1 d . . . . .
C4AA C 0.0879(2) 0.45494(12) 0.41623(11) 0.0332(8) Uani 1 1 d . . . . .
H4AA H 0.0606 0.4822 0.4030 0.040 Uiso 1 1 calc R . . . .
C8BA C 0.1449(2) 0.70270(12) 0.40800(9) 0.0243(7) Uani 1 1 d . . . . .
C57 C 0.7431(2) 1.09866(12) 0.44500(10) 0.0314(8) Uani 1 1 d . . . . .
H57 H 0.6897 1.1159 0.4418 0.038 Uiso 1 1 calc R . . . .
C46 C 0.0389(2) 0.60339(13) 0.43047(10) 0.0342(8) Uani 1 1 d . . . . .
H46 H 0.0776 0.6154 0.4514 0.041 Uiso 1 1 calc R . . . .
C92 C 1.1569(2) 1.03277(12) 0.44943(10) 0.0294(7) Uani 1 1 d . . . . .
H92 H 1.1779 1.0032 0.4614 0.035 Uiso 1 1 calc R . . . .
C145 C 0.7237(2) 1.09593(11) 0.32866(9) 0.0286(7) Uani 1 1 d . . . . .
C126 C 0.4938(2) 0.40542(12) 0.36097(10) 0.0324(8) Uani 1 1 d . . . . .
H126 H 0.5066 0.3980 0.3372 0.039 Uiso 1 1 calc R . . . .
C186 C 1.1423(2) 0.94288(12) 0.27782(10) 0.0314(8) Uani 1 1 d . . . . .
C176 C 0.6420(2) 0.39321(12) 0.28175(10) 0.0319(8) Uani 1 1 d . . . . .
C109 C 1.0295(2) 0.93206(12) 0.42344(10) 0.0311(8) Uani 1 1 d . . . . .
H109 H 1.0681 0.9405 0.4455 0.037 Uiso 1 1 calc R . . . .
C3BA C -0.0060(2) 0.26010(12) 0.37379(10) 0.0302(8) Uani 1 1 d . . . . .
H3BA H 0.0049 0.2644 0.3493 0.036 Uiso 1 1 calc R . . . .
C129 C 0.4533(2) 0.42728(13) 0.43106(11) 0.0377(9) Uani 1 1 d . . . . .
H129 H 0.4400 0.4344 0.4548 0.045 Uiso 1 1 calc R . . . .
C27 C 0.8959(2) 0.72471(13) 0.45095(10) 0.0334(8) Uani 1 1 d . . . . .
H27 H 0.9496 0.7081 0.4576 0.040 Uiso 1 1 calc R . . . .
C144 C 0.7875(2) 1.05960(12) 0.32305(9) 0.0268(7) Uani 1 1 d . . . . .
C54 C 0.6657(2) 0.96038(13) 0.45381(9) 0.0298(7) Uani 1 1 d . . . . .
H54 H 0.6931 0.9869 0.4679 0.036 Uiso 1 1 calc R . . . .
C130 C 0.5321(2) 0.40314(13) 0.42812(11) 0.0345(8) Uani 1 1 d . . . . .
H130 H 0.5709 0.3942 0.4500 0.041 Uiso 1 1 calc R . . . .
C114 C 0.5966(2) 0.21465(12) 0.41844(10) 0.0313(8) Uani 1 1 d . . . . .
H114 H 0.5740 0.1851 0.4069 0.038 Uiso 1 1 calc R . . . .
C29 C 0.1648(2) 0.70760(13) 0.44742(10) 0.0307(8) Uani 1 1 d . . . . .
H29 H 0.1912 0.6808 0.4616 0.037 Uiso 1 1 calc R . . . .
C183 C 1.2811(2) 0.97788(11) 0.29452(9) 0.0264(7) Uani 1 1 d . . . . .
C22 C 0.4201(2) 0.77037(12) 0.36228(10) 0.0341(8) Uani 1 1 d . . . . .
H22 H 0.3828 0.7816 0.3407 0.041 Uiso 1 1 calc R . . . .
C184 C 1.2765(2) 0.93569(12) 0.31869(10) 0.0300(8) Uani 1 1 d . . . . .
C95 C 1.0942(2) 1.12040(12) 0.41511(11) 0.0349(8) Uani 1 1 d . . . . .
H95 H 1.0713 1.1499 0.4037 0.042 Uiso 1 1 calc R . . . .
C26 C 0.8871(2) 0.77327(13) 0.46350(10) 0.0344(8) Uani 1 1 d . . . . .
H26 H 0.9348 0.7890 0.4785 0.041 Uiso 1 1 calc R . . . .
C101 C 1.3820(2) 0.89611(14) 0.46071(10) 0.0370(9) Uani 1 1 d . . . . .
H101 H 1.4289 0.8798 0.4758 0.044 Uiso 1 1 calc R . . . .
C28 C 0.8256(2) 0.70080(13) 0.42863(10) 0.0298(7) Uani 1 1 d . . . . .
H28 H 0.8322 0.6682 0.4205 0.036 Uiso 1 1 calc R . . . .
C117 C 0.6599(2) 0.30200(12) 0.45291(10) 0.0298(7) Uani 1 1 d . . . . .
H117 H 0.6820 0.3314 0.4648 0.036 Uiso 1 1 calc R . . . .
C1AA C 0.1646(2) 0.37383(13) 0.45613(10) 0.0315(8) Uani 1 1 d . . . . .
H1AA H 0.1901 0.3465 0.4699 0.038 Uiso 1 1 calc R . . . .
C103 C 1.3229(2) 0.96873(12) 0.42633(9) 0.0290(7) Uani 1 1 d . . . . .
H103 H 1.3304 1.0012 0.4182 0.035 Uiso 1 1 calc R . . . .
C9AA C 0.3940(2) 0.23854(14) 0.47218(10) 0.0367(9) Uani 1 1 d . . . . .
H9AA H 0.4433 0.2241 0.4870 0.044 Uiso 1 1 calc R . . . .
C174 C 0.7763(2) 0.39991(12) 0.32186(9) 0.0296(8) Uani 1 1 d . . . . .
C18 C 0.5570(2) 0.72966(11) 0.39099(9) 0.0230(7) Uani 1 1 d . . . . .
C36 C 0.3289(2) 0.63942(13) 0.42951(10) 0.0313(8) Uani 1 1 d . . . . .
H36 H 0.3352 0.6708 0.4192 0.038 Uiso 1 1 calc R . . . .
C40 C 0.2410(2) 0.56649(12) 0.43602(10) 0.0305(8) Uani 1 1 d . . . . .
H40 H 0.1880 0.5490 0.4300 0.037 Uiso 1 1 calc R . . . .
C122 C 0.8845(2) 0.43735(14) 0.46500(10) 0.0366(9) Uani 1 1 d . . . . .
H122 H 0.9317 0.4529 0.4804 0.044 Uiso 1 1 calc R . . . .
C123 C 0.8942(2) 0.38922(14) 0.45177(10) 0.0361(8) Uani 1 1 d . . . . .
H123 H 0.9481 0.3727 0.4582 0.043 Uiso 1 1 calc R . . . .
C164 C 0.2832(2) 0.59347(12) 0.32543(9) 0.0283(7) Uani 1 1 d . . . . .
C16 C 0.6582(2) 0.63444(13) 0.44802(9) 0.0308(8) Uani 1 1 d . . . . .
H16 H 0.6824 0.6623 0.4615 0.037 Uiso 1 1 calc R . . . .
C45 C -0.0397(2) 0.57984(14) 0.43533(11) 0.0409(9) Uani 1 1 d . . . . .
H45 H -0.0532 0.5762 0.4595 0.049 Uiso 1 1 calc R . . . .
C38 C 0.3909(3) 0.57069(15) 0.46878(10) 0.0410(9) Uani 1 1 d . . . . .
H38 H 0.4384 0.5562 0.4848 0.049 Uiso 1 1 calc R . . . .
C63 C 0.4944(2) 1.07540(12) 0.37345(10) 0.0327(8) Uani 1 1 d . . . . .
H63 H 0.5038 1.0705 0.3488 0.039 Uiso 1 1 calc R . . . .
C106 C 0.9130(2) 0.90680(13) 0.35831(11) 0.0393(9) Uani 1 1 d . . . . .
H106 H 0.8737 0.8987 0.3364 0.047 Uiso 1 1 calc R . . . .
C192 C 1.1599(3) 0.86535(12) 0.32296(11) 0.0395(9) Uani 1 1 d . . . . .
H19A H 1.1861 0.8615 0.3491 0.059 Uiso 1 1 calc GR . . . .
H19B H 1.1774 0.8379 0.3086 0.059 Uiso 1 1 calc GR . . . .
H19C H 1.0966 0.8658 0.3206 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.0853(2) 0.78695(12) 0.40649(10) 0.0307(8) Uani 1 1 d . . . . .
H32 H 0.0568 0.8136 0.3928 0.037 Uiso 1 1 calc R . . . .
C125 C 0.5538(2) 0.39219(11) 0.39305(9) 0.0258(7) Uani 1 1 d . . . . .
C104 C 1.0523(2) 0.94374(11) 0.38839(9) 0.0225(7) Uani 1 1 d . . . . .
C124 C 0.8248(2) 0.36600(13) 0.42931(10) 0.0303(7) Uani 1 1 d . . . . .
H124 H 0.8319 0.3337 0.4207 0.036 Uiso 1 1 calc R . . . .
C41 C 0.0597(2) 0.60901(11) 0.39465(9) 0.0251(7) Uani 1 1 d . . . . .
C1 C 0.7080(2) 0.69905(12) 0.27187(9) 0.0274(7) Uani 1 1 d . . . . .
C154 C 0.2879(2) 0.27737(12) 0.32475(9) 0.0283(7) Uani 1 1 d . . . . .
C173 C 0.7798(2) 0.35831(12) 0.29766(10) 0.0286(7) Uani 1 1 d . . . . .
C1BA C 0.3278(2) 0.30563(12) 0.43244(10) 0.0297(8) Uani 1 1 d . . . . .
H1BA H 0.3332 0.3362 0.4207 0.036 Uiso 1 1 calc R . . . .
C127 C 0.4149(2) 0.42958(13) 0.36386(11) 0.0399(9) Uani 1 1 d . . . . .
H127 H 0.3757 0.4383 0.3421 0.048 Uiso 1 1 calc R . . . .
C115 C 0.6122(2) 0.21750(13) 0.45723(10) 0.0345(8) Uani 1 1 d . . . . .
H115 H 0.6010 0.1900 0.4715 0.041 Uiso 1 1 calc R . . . .
C59 C 0.8963(2) 1.09324(15) 0.47294(10) 0.0396(9) Uani 1 1 d . . . . .
H59 H 0.9458 1.1066 0.4883 0.048 Uiso 1 1 calc R . . . .
C51 C 0.5838(2) 0.88160(12) 0.41280(10) 0.0272(7) Uani 1 1 d . . . . .
H51 H 0.5548 0.8550 0.3992 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5877(2) 0.55138(12) 0.40892(11) 0.0324(8) Uani 1 1 d . . . . .
H13 H 0.5630 0.5233 0.3958 0.039 Uiso 1 1 calc R . . . .
C31 C 0.1045(2) 0.79016(13) 0.44528(11) 0.0352(8) Uani 1 1 d . . . . .
H31 H 0.0892 0.8187 0.4575 0.042 Uiso 1 1 calc R . . . .
C52 C 0.6054(2) 0.87827(12) 0.45131(10) 0.0321(8) Uani 1 1 d . . . . .
H52 H 0.5911 0.8495 0.4635 0.039 Uiso 1 1 calc R . . . .
C102 C 1.3930(2) 0.94457(14) 0.44894(11) 0.0389(9) Uani 1 1 d . . . . .
H102 H 1.4468 0.9609 0.4561 0.047 Uiso 1 1 calc R . . . .
C3AA C 0.1093(2) 0.45751(12) 0.45472(10) 0.0334(8) Uani 1 1 d . . . . .
H3AA H 0.0970 0.4864 0.4673 0.040 Uiso 1 1 calc R . . . .
C43 C -0.0775(3) 0.56715(13) 0.36853(11) 0.0411(9) Uani 1 1 d . . . . .
H43 H -0.1163 0.5552 0.3476 0.049 Uiso 1 1 calc R . . . .
C2BA C 0.0560(2) 0.27645(11) 0.40399(9) 0.0241(7) Uani 1 1 d . . . . .
C62 C 0.5583(2) 1.05938(11) 0.40305(9) 0.0248(7) Uani 1 1 d . . . . .
C100 C 1.3021(2) 0.87154(13) 0.45028(9) 0.0326(8) Uani 1 1 d . . . . .
H100 H 1.2952 0.8389 0.4583 0.039 Uiso 1 1 calc R . . . .
C147 C 0.6628(2) 1.04803(13) 0.27777(9) 0.0329(8) Uani 1 1 d . . . . .
C163 C 0.2887(2) 0.63274(12) 0.29984(10) 0.0304(8) Uani 1 1 d . . . . .
C116 C 0.6448(2) 0.26153(13) 0.47521(10) 0.0335(8) Uani 1 1 d . . . . .
H116 H 0.6562 0.2638 0.5015 0.040 Uiso 1 1 calc R . . . .
C177 C 0.6967(2) 0.35401(12) 0.27302(9) 0.0283(7) Uani 1 1 d . . . . .
C6BA C -0.0408(2) 0.24587(15) 0.44555(12) 0.0455(10) Uani 1 1 d . . . . .
H6BA H -0.0523 0.2410 0.4699 0.055 Uiso 1 1 calc R . . . .
C2AA C 0.1492(2) 0.41698(13) 0.47515(10) 0.0330(8) Uani 1 1 d . . . . .
H2AA H 0.1655 0.4189 0.5013 0.040 Uiso 1 1 calc R . . . .
C61 C 0.8296(2) 1.02850(13) 0.43133(10) 0.0307(8) Uani 1 1 d . . . . .
H61 H 0.8346 0.9984 0.4189 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6685(3) 0.81247(11) 0.32856(11) 0.0376(9) Uani 1 1 d . . . . .
H9A H 0.6050 0.8147 0.3228 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.6940 0.8404 0.3175 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.6874 0.8130 0.3555 0.056 Uiso 1 1 calc GR . . . .
C187 C 1.1993(2) 0.98222(11) 0.26951(9) 0.0281(7) Uani 1 1 d . . . . .
C2 C 0.7893(2) 0.70178(12) 0.29841(10) 0.0303(7) Uani 1 1 d . . . . .
C143 C 0.7498(2) 1.02994(12) 0.29081(10) 0.0316(8) Uani 1 1 d . . . . .
C121 C 0.8048(2) 0.46217(13) 0.45526(10) 0.0366(8) Uani 1 1 d . . . . .
H121 H 0.7983 0.4945 0.4640 0.044 Uiso 1 1 calc R . . . .
C14 C 0.6032(2) 0.55074(13) 0.44765(11) 0.0364(9) Uani 1 1 d . . . . .
H14 H 0.5895 0.5224 0.4605 0.044 Uiso 1 1 calc R . . . .
C66 C 0.4636(2) 1.08974(15) 0.44551(11) 0.0449(10) Uani 1 1 d . . . . .
H66 H 0.4534 1.0946 0.4701 0.054 Uiso 1 1 calc R . . . .
C8 C 0.8575(2) 0.76213(14) 0.35246(10) 0.0389(9) Uani 1 1 d . . . . .
H8A H 0.8340 0.7765 0.3732 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.8886 0.7874 0.3410 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.8975 0.7355 0.3616 0.058 Uiso 1 1 calc GR . . . .
C25 C 0.8077(2) 0.79810(13) 0.45375(9) 0.0321(8) Uani 1 1 d . . . . .
H25 H 0.8015 0.8306 0.4622 0.039 Uiso 1 1 calc R . . . .
C53 C 0.6484(2) 0.91716(13) 0.47228(10) 0.0325(8) Uani 1 1 d . . . . .
H53 H 0.6653 0.9143 0.4983 0.039 Uiso 1 1 calc R . . . .
C167 C 0.2085(2) 0.63522(12) 0.27298(9) 0.0279(7) Uani 1 1 d . . . . .
C30 C 0.1467(2) 0.75077(13) 0.46604(10) 0.0335(8) Uani 1 1 d . . . . .
H30 H 0.1628 0.7533 0.4922 0.040 Uiso 1 1 calc R . . . .
C94 C 1.1079(2) 1.11722(13) 0.45347(11) 0.0365(9) Uani 1 1 d . . . . .
H94 H 1.0954 1.1444 0.4678 0.044 Uiso 1 1 calc R . . . .
C15 C 0.6396(2) 0.59266(13) 0.46782(10) 0.0333(8) Uani 1 1 d . . . . .
H15 H 0.6512 0.5924 0.4941 0.040 Uiso 1 1 calc R . . . .
C60 C 0.9027(2) 1.04818(15) 0.45463(11) 0.0385(9) Uani 1 1 d . . . . .
H60 H 0.9563 1.0311 0.4580 0.046 Uiso 1 1 calc R . . . .
C58 C 0.8168(2) 1.11820(13) 0.46840(9) 0.0354(8) Uani 1 1 d . . . . .
H58 H 0.8123 1.1482 0.4810 0.043 Uiso 1 1 calc R . . . .
C93 C 1.1408(2) 1.07295(13) 0.47133(10) 0.0352(8) Uani 1 1 d . . . . .
H93 H 1.1517 1.0706 0.4976 0.042 Uiso 1 1 calc R . . . .
C0BA C 0.4012(2) 0.28443(15) 0.45489(11) 0.0393(9) Uani 1 1 d . . . . .
H0BA H 0.4553 0.3010 0.4584 0.047 Uiso 1 1 calc R . . . .
C8AA C 0.3136(2) 0.21453(13) 0.46727(10) 0.0352(8) Uani 1 1 d . . . . .
H8AA H 0.3087 0.1838 0.4789 0.042 Uiso 1 1 calc R . . . .
C37 C 0.3996(2) 0.61792(14) 0.45365(11) 0.0407(9) Uani 1 1 d . . . . .
H37 H 0.4528 0.6352 0.4597 0.049 Uiso 1 1 calc R . . . .
C153 C 0.2499(2) 0.30768(12) 0.29299(10) 0.0323(8) Uani 1 1 d . . . . .
C182 C 0.6608(3) 0.47017(12) 0.32699(12) 0.0464(10) Uani 1 1 d . . . . .
H18G H 0.5976 0.4699 0.3254 0.070 Uiso 1 1 calc GR . . . .
H18H H 0.6776 0.4975 0.3124 0.070 Uiso 1 1 calc GR . . . .
H18I H 0.6886 0.4740 0.3529 0.070 Uiso 1 1 calc GR . . . .
C39 C 0.3118(3) 0.54538(14) 0.46001(10) 0.0373(9) Uani 1 1 d . . . . .
H39 H 0.3059 0.5139 0.4703 0.045 Uiso 1 1 calc R . . . .
C189 C 1.3528(2) 0.91392(13) 0.34568(10) 0.0391(9) Uani 1 1 d . . . . .
H18A H 1.3905 0.9404 0.3570 0.059 Uiso 1 1 calc GR . . . .
H18B H 1.3859 0.8919 0.3322 0.059 Uiso 1 1 calc GR . . . .
H18C H 1.3307 0.8955 0.3650 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.6899(3) 0.66412(13) 0.23886(10) 0.0393(9) Uani 1 1 d . . . . .
H6A H 0.7245 0.6343 0.2444 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.7055 0.6801 0.2170 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.6281 0.6556 0.2340 0.059 Uiso 1 1 calc GR . . . .
C152 C 0.7385(3) 1.13855(12) 0.35624(10) 0.0389(9) Uani 1 1 d . . . . .
H15A H 0.6867 1.1431 0.3676 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.7498 1.1686 0.3432 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.7884 1.1313 0.3756 0.058 Uiso 1 1 calc GR . . . .
C4BA C -0.0846(3) 0.23736(14) 0.37932(12) 0.0447(10) Uani 1 1 d . . . . .
H4BA H -0.1262 0.2275 0.3586 0.054 Uiso 1 1 calc R . . . .
C148 C 0.7931(3) 0.98794(13) 0.27437(11) 0.0456(10) Uani 1 1 d . . . . .
H14A H 0.8440 0.9772 0.2920 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.8113 0.9987 0.2514 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.7521 0.9607 0.2690 0.068 Uiso 1 1 calc GR . . . .
C5BA C -0.1006(2) 0.22947(14) 0.41513(12) 0.0431(10) Uani 1 1 d . . . . .
H5BA H -0.1518 0.2130 0.4189 0.052 Uiso 1 1 calc R . . . .
C157 C 0.1625(3) 0.28932(13) 0.27901(10) 0.0370(9) Uani 1 1 d . . . . .
C191 C 1.1775(3) 1.01944(13) 0.23789(10) 0.0405(9) Uani 1 1 d . . . . .
H19D H 1.1156 1.0276 0.2345 0.061 Uiso 1 1 calc GR . . . .
H19E H 1.1910 1.0053 0.2150 0.061 Uiso 1 1 calc GR . . . .
H19F H 1.2120 1.0492 0.2441 0.061 Uiso 1 1 calc GR . . . .
C190 C 1.0522(2) 0.93277(14) 0.25626(11) 0.0438(9) Uani 1 1 d . . . . .
H19G H 1.0220 0.9097 0.2702 0.066 Uiso 1 1 calc GR . . . .
H19H H 1.0569 0.9185 0.2321 0.066 Uiso 1 1 calc GR . . . .
H19I H 1.0194 0.9635 0.2526 0.066 Uiso 1 1 calc GR . . . .
C64 C 0.4173(3) 1.09843(15) 0.37924(12) 0.0457(10) Uani 1 1 d . . . . .
H64 H 0.3758 1.1088 0.3587 0.055 Uiso 1 1 calc R . . . .
C172 C 0.1684(3) 0.52314(12) 0.33166(12) 0.0468(10) Uani 1 1 d . . . . .
H17A H 0.1860 0.5239 0.3586 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.1950 0.4948 0.3215 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.1050 0.5205 0.3255 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.5632(2) 0.74996(14) 0.25846(10) 0.0417(9) Uani 1 1 d . . . . .
H10A H 0.5312 0.7194 0.2521 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.5699 0.7673 0.2357 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.5312 0.7707 0.2733 0.063 Uiso 1 1 calc GR . . . .
C65 C 0.4017(3) 1.10603(14) 0.41534(12) 0.0457(10) Uani 1 1 d . . . . .
H65 H 0.3503 1.1219 0.4194 0.055 Uiso 1 1 calc R . . . .
C158 C 0.2944(3) 0.34994(14) 0.27665(12) 0.0518(11) Uani 1 1 d . . . . .
H15J H 0.2524 0.3764 0.2695 0.078 Uiso 1 1 calc GR . . . .
H15K H 0.3169 0.3385 0.2548 0.078 Uiso 1 1 calc GR . . . .
H15L H 0.3424 0.3622 0.2952 0.078 Uiso 1 1 calc GR . . . .
C179 C 0.8529(3) 0.42143(14) 0.34878(11) 0.0459(10) Uani 1 1 d . . . . .
H17J H 0.8314 0.4378 0.3692 0.069 Uiso 1 1 calc GR . . . .
H17K H 0.8835 0.4452 0.3357 0.069 Uiso 1 1 calc GR . . . .
H17L H 0.8928 0.3951 0.3586 0.069 Uiso 1 1 calc GR . . . .
C44 C -0.0973(2) 0.56200(14) 0.40443(12) 0.0438(10) Uani 1 1 d . . . . .
H44 H -0.1497 0.5465 0.4078 0.053 Uiso 1 1 calc R . . . .
C171 C 0.1891(3) 0.66911(13) 0.23974(10) 0.0436(9) Uani 1 1 d . . . . .
H17D H 0.1263 0.6745 0.2335 0.065 Uiso 1 1 calc GR . . . .
H17E H 0.2099 0.6542 0.2186 0.065 Uiso 1 1 calc GR . . . .
H17F H 0.2184 0.7006 0.2457 0.065 Uiso 1 1 calc GR . . . .
C169 C 0.3579(2) 0.57370(15) 0.35433(11) 0.0456(10) Uani 1 1 d . . . . .
H16J H 0.3997 0.6000 0.3621 0.068 Uiso 1 1 calc GR . . . .
H16K H 0.3870 0.5469 0.3435 0.068 Uiso 1 1 calc GR . . . .
H16L H 0.3349 0.5615 0.3759 0.068 Uiso 1 1 calc GR . . . .
C107 C 0.8927(2) 0.89544(13) 0.39364(11) 0.0367(9) Uani 1 1 d . . . . .
H107 H 0.8399 0.8792 0.3954 0.044 Uiso 1 1 calc R . . . .
C21 C 0.3970(2) 0.77720(13) 0.39734(11) 0.0375(9) Uani 1 1 d . . . . .
H21 H 0.3437 0.7926 0.3996 0.045 Uiso 1 1 calc R . . . .
C181 C 0.6756(3) 0.31721(13) 0.24144(11) 0.0449(10) Uani 1 1 d . . . . .
H18J H 0.7095 0.2873 0.2477 0.067 Uiso 1 1 calc GR . . . .
H18K H 0.6901 0.3314 0.2187 0.067 Uiso 1 1 calc GR . . . .
H18L H 0.6135 0.3093 0.2376 0.067 Uiso 1 1 calc GR . . . .
C170 C 0.0622(2) 0.58420(15) 0.26101(12) 0.0456(10) Uani 1 1 d . . . . .
H17G H 0.0302 0.5646 0.2766 0.068 Uiso 1 1 calc GR . . . .
H17H H 0.0681 0.5656 0.2387 0.068 Uiso 1 1 calc GR . . . .
H17I H 0.0307 0.6147 0.2539 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.8694(2) 0.66924(14) 0.29925(11) 0.0386(9) Uani 1 1 d . . . . .
H7A H 0.8975 0.6640 0.3250 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.9102 0.6853 0.2856 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.8517 0.6376 0.2877 0.058 Uiso 1 1 calc GR . . . .
B27 B 0.1202(3) 0.38211(13) 0.32921(10) 0.0244(8) Uani 1 1 d . . . . .
B69 B 0.6185(3) 0.95486(13) 0.32633(11) 0.0251(8) Uani 1 1 d . . . . .
C128 C 0.3946(3) 0.44078(14) 0.39912(12) 0.0423(9) Uani 1 1 d . . . . .
H128 H 0.3421 0.4572 0.4012 0.051 Uiso 1 1 calc R . . . .
C188 C 1.3602(2) 1.01088(14) 0.29432(12) 0.0450(10) Uani 1 1 d . . . . .
H18D H 1.3415 1.0452 0.2917 0.068 Uiso 1 1 calc GR . . . .
H18E H 1.3888 1.0018 0.2735 0.068 Uiso 1 1 calc GR . . . .
H18F H 1.4010 1.0068 0.3176 0.068 Uiso 1 1 calc GR . . . .
C180 C 0.5508(2) 0.40352(15) 0.26030(12) 0.0478(10) Uani 1 1 d . . . . .
H18M H 0.5175 0.3729 0.2571 0.072 Uiso 1 1 calc GR . . . .
H18N H 0.5551 0.4172 0.2359 0.072 Uiso 1 1 calc GR . . . .
H18O H 0.5215 0.4271 0.2741 0.072 Uiso 1 1 calc GR . . . .
C162 C 0.2378(3) 0.19731(12) 0.35676(10) 0.0393(9) Uani 1 1 d . . . . .
H16A H 0.2892 0.2032 0.3757 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.2463 0.1674 0.3430 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.1868 0.1935 0.3687 0.059 Uiso 1 1 calc GR . . . .
C150 C 0.5675(3) 1.12349(14) 0.29521(13) 0.0500(10) Uani 1 1 d . . . . .
H15D H 0.5171 1.1060 0.2817 0.075 Uiso 1 1 calc GR . . . .
H15E H 0.5801 1.1520 0.2808 0.075 Uiso 1 1 calc GR . . . .
H15F H 0.5550 1.1344 0.3192 0.075 Uiso 1 1 calc GR . . . .
C151 C 0.6008(3) 1.02874(15) 0.24417(10) 0.0492(11) Uani 1 1 d . . . . .
H15G H 0.6135 0.9942 0.2403 0.074 Uiso 1 1 calc GR . . . .
H15H H 0.6080 1.0477 0.2222 0.074 Uiso 1 1 calc GR . . . .
H15I H 0.5409 1.0319 0.2485 0.074 Uiso 1 1 calc GR . . . .
C178 C 0.8584(2) 0.32491(14) 0.29673(12) 0.0437(10) Uani 1 1 d . . . . .
H17M H 0.8986 0.3275 0.3203 0.066 Uiso 1 1 calc GR . . . .
H17N H 0.8879 0.3350 0.2765 0.066 Uiso 1 1 calc GR . . . .
H17O H 0.8387 0.2909 0.2928 0.066 Uiso 1 1 calc GR . . . .
C160 C 0.0677(3) 0.21360(15) 0.29529(13) 0.0523(11) Uani 1 1 d . . . . .
H16D H 0.0566 0.2006 0.3190 0.078 Uiso 1 1 calc GR . . . .
H16E H 0.0798 0.1865 0.2794 0.078 Uiso 1 1 calc GR . . . .
H16F H 0.0165 0.2316 0.2830 0.078 Uiso 1 1 calc GR . . . .
B48 B 0.1254(3) 0.71454(13) 0.32039(11) 0.0277(8) Uani 1 1 d . . . . .
C159 C 0.3813(2) 0.27910(15) 0.34515(12) 0.0447(10) Uani 1 1 d . . . . .
H15M H 0.3987 0.3133 0.3501 0.067 Uiso 1 1 calc GR . . . .
H15N H 0.4194 0.2637 0.3299 0.067 Uiso 1 1 calc GR . . . .
H15O H 0.3857 0.2614 0.3687 0.067 Uiso 1 1 calc GR . . . .
B111 B 1.1341(3) 1.05965(13) 0.32417(11) 0.0274(8) Uani 1 1 d . . . . .
C149 C 0.8812(2) 1.05694(14) 0.34351(11) 0.0435(9) Uani 1 1 d . . . . .
H14D H 0.8859 1.0738 0.3674 0.065 Uiso 1 1 calc GR . . . .
H14E H 0.9196 1.0727 0.3286 0.065 Uiso 1 1 calc GR . . . .
H14F H 0.8982 1.0226 0.3477 0.065 Uiso 1 1 calc GR . . . .
C168 C 0.3693(3) 0.66447(14) 0.30000(12) 0.0482(10) Uani 1 1 d . . . . .
H16M H 0.3522 0.6961 0.2883 0.072 Uiso 1 1 calc GR . . . .
H16N H 0.4092 0.6478 0.2862 0.072 Uiso 1 1 calc GR . . . .
H16O H 0.3983 0.6699 0.3256 0.072 Uiso 1 1 calc GR . . . .
B1 B 0.6282(3) 0.61994(13) 0.32091(10) 0.0276(8) Uani 1 1 d . . . . .
C161 C 0.1018(3) 0.30919(15) 0.24574(11) 0.0542(12) Uani 1 1 d . . . . .
H16G H 0.0416 0.3040 0.2490 0.081 Uiso 1 1 calc GR . . . .
H16H H 0.1121 0.2921 0.2234 0.081 Uiso 1 1 calc GR . . . .
H16I H 0.1124 0.3443 0.2433 0.081 Uiso 1 1 calc GR . . . .
B132 B 0.6333(3) 0.27623(14) 0.32695(11) 0.0282(8) Uani 1 1 d . . . . .
H69A H 0.580(2) 0.9989(14) 0.3242(11) 0.047(11) Uiso 1 1 d . . . . .
H27A H 0.078(3) 0.3381(14) 0.3290(12) 0.052(12) Uiso 1 1 d . . . . .
H13A H 0.585(3) 0.3238(14) 0.3233(11) 0.049(11) Uiso 1 1 d . . . . .
H11A H 1.081(3) 1.0123(14) 0.3206(12) 0.053(12) Uiso 1 1 d . . . . .
H1A H 0.588(2) 0.6657(11) 0.3178(9) 0.021(8) Uiso 1 1 d . . . . .
H48A H 0.087(2) 0.6677(13) 0.3199(10) 0.036(10) Uiso 1 1 d . . . . .
H13B H 0.717(2) 0.2962(11) 0.3367(9) 0.018(8) Uiso 1 1 d . . . . .
H27B H 0.201(2) 0.3676(12) 0.3413(9) 0.024(8) Uiso 1 1 d . . . . .
H11B H 1.208(2) 1.0410(11) 0.3350(9) 0.020(8) Uiso 1 1 d . . . . .
H1B H 0.715(2) 0.6372(12) 0.3352(10) 0.030(9) Uiso 1 1 d . . . . .
H69B H 0.707(2) 0.9703(12) 0.3400(10) 0.036(10) Uiso 1 1 d . . . . .
H48B H 0.203(2) 0.7019(12) 0.3347(10) 0.032(9) Uiso 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 P1 2.1726(9) . ?
Fe1 C5 2.090(3) . ?
Fe1 C3 2.105(3) . ?
Fe1 C4 2.100(3) . ?
Fe1 C1 2.085(3) . ?
Fe1 C2 2.098(3) . ?
Fe1 B1 2.027(4) . ?
Fe2 P55 2.1674(9) . ?
Fe2 C146 2.093(3) . ?
Fe2 C145 2.097(3) . ?
Fe2 C144 2.092(3) . ?
Fe2 C147 2.084(3) . ?
Fe2 C143 2.098(3) . ?
Fe2 B69 2.022(4) . ?
Fe3 P13 2.1711(9) . ?
Fe3 C156 2.095(3) . ?
Fe3 C155 2.102(3) . ?
Fe3 C154 2.096(3) . ?
Fe3 C153 2.082(3) . ?
Fe3 C157 2.091(3) . ?
Fe3 B27 2.013(3) . ?
Fe4 P34 2.1700(9) . ?
Fe4 C166 2.083(3) . ?
Fe4 C165 2.094(3) . ?
Fe4 C164 2.102(3) . ?
Fe4 C163 2.088(3) . ?
Fe4 C167 2.093(3) . ?
Fe4 B48 2.027(4) . ?
Fe5 P97 2.1714(9) . ?
Fe5 C185 2.099(3) . ?
Fe5 C186 2.090(3) . ?
Fe5 C183 2.093(3) . ?
Fe5 C184 2.098(3) . ?
Fe5 C187 2.092(3) . ?
Fe5 B111 2.026(4) . ?
Fe6 P118 2.1742(9) . ?
Fe6 C175 2.096(3) . ?
Fe6 C176 2.084(3) . ?
Fe6 C174 2.099(3) . ?
Fe6 C173 2.093(3) . ?
Fe6 C177 2.085(3) . ?
Fe6 B132 2.028(4) . ?
P13 C6AA 1.833(3) . ?
P13 C0AA 1.840(3) . ?
P13 C2BA 1.845(3) . ?
P34 C35 1.841(3) . ?
P34 C8BA 1.835(3) . ?
P34 C41 1.856(3) . ?
P55 C49 1.837(3) . ?
P55 C56 1.837(3) . ?
P55 C62 1.842(3) . ?
P1 C23 1.829(3) . ?
P1 C11 1.833(3) . ?
P1 C18 1.848(3) . ?
P97 C98 1.835(3) . ?
P97 C91 1.839(3) . ?
P97 C104 1.855(3) . ?
P118 C112 1.838(3) . ?
P118 C119 1.839(3) . ?
P118 C125 1.855(3) . ?
N26 C5AA 1.385(4) . ?
N26 B27 1.457(4) . ?
N47 C33 1.377(4) . ?
N47 B48 1.459(4) . ?
N110 C96 1.376(5) . ?
N110 B111 1.455(5) . ?
N68 C50 1.385(4) . ?
N68 B69 1.463(4) . ?
N1 C12 1.389(5) . ?
N1 B1 1.461(5) . ?
N131 C113 1.381(4) . ?
N131 B132 1.474(5) . ?
C12 C11 1.403(4) . ?
C12 C13 1.418(4) . ?
C5AA C0AA 1.405(4) . ?
C5AA C4AA 1.418(4) . ?
C96 C91 1.418(4) . ?
C96 C95 1.416(5) . ?
C33 C8BA 1.413(4) . ?
C33 C32 1.416(4) . ?
C113 C112 1.408(4) . ?
C113 C114 1.415(4) . ?
C6AA C7AA 1.392(4) . ?
C6AA C1BA 1.395(4) . ?
C50 C49 1.405(4) . ?
C50 C51 1.408(4) . ?
C5 C4 1.427(5) . ?
C5 C1 1.420(5) . ?
C5 C10 1.494(5) . ?
C146 C145 1.413(5) . ?
C146 C147 1.435(5) . ?
C146 C150 1.504(5) . ?
C19 C20 1.375(5) . ?
C19 C18 1.402(5) . ?
C156 C155 1.431(5) . ?
C156 C157 1.431(5) . ?
C156 C160 1.498(5) . ?
C20 C21 1.377(5) . ?
C7AA C8AA 1.387(5) . ?
C49 C54 1.408(5) . ?
C99 C98 1.391(4) . ?
C99 C100 1.396(5) . ?
C166 C165 1.423(5) . ?
C166 C167 1.432(5) . ?
C166 C170 1.500(5) . ?
C56 C57 1.397(4) . ?
C56 C61 1.393(5) . ?
C0AA C1AA 1.405(5) . ?
C112 C117 1.395(5) . ?
C17 C22 1.397(5) . ?
C17 C18 1.387(4) . ?
C155 C154 1.418(5) . ?
C155 C162 1.501(4) . ?
C98 C103 1.391(5) . ?
C119 C120 1.393(4) . ?
C119 C124 1.394(4) . ?
C175 C176 1.425(5) . ?
C175 C174 1.437(5) . ?
C175 C182 1.494(5) . ?
C165 C164 1.429(5) . ?
C165 C172 1.505(5) . ?
C91 C92 1.401(5) . ?
C7BA C2BA 1.395(5) . ?
C7BA C6BA 1.393(5) . ?
C185 C186 1.434(5) . ?
C185 C184 1.423(5) . ?
C185 C192 1.513(4) . ?
C23 C24 1.397(4) . ?
C23 C28 1.396(4) . ?
C120 C121 1.393(5) . ?
C42 C41 1.382(5) . ?
C42 C43 1.393(5) . ?
C67 C62 1.399(5) . ?
C67 C66 1.381(5) . ?
C108 C109 1.385(5) . ?
C108 C107 1.376(5) . ?
C35 C36 1.390(5) . ?
C35 C40 1.396(4) . ?
C24 C25 1.400(5) . ?
C105 C106 1.402(5) . ?
C105 C104 1.381(4) . ?
C3 C4 1.430(5) . ?
C3 C2 1.423(5) . ?
C3 C8 1.498(5) . ?
C4 C9 1.497(4) . ?
C11 C16 1.404(5) . ?
C4AA C3AA 1.366(5) . ?
C8BA C29 1.401(5) . ?
C57 C58 1.387(5) . ?
C46 C45 1.396(5) . ?
C46 C41 1.385(5) . ?
C92 C93 1.378(5) . ?
C145 C144 1.417(5) . ?
C145 C152 1.501(4) . ?
C126 C125 1.390(5) . ?
C126 C127 1.389(5) . ?
C186 C187 1.430(5) . ?
C186 C190 1.487(5) . ?
C176 C177 1.410(5) . ?
C176 C180 1.499(5) . ?
C109 C104 1.398(5) . ?
C3BA C2BA 1.384(5) . ?
C3BA C4BA 1.393(5) . ?
C129 C130 1.390(5) . ?
C129 C128 1.378(5) . ?
C27 C26 1.388(5) . ?
C27 C28 1.383(5) . ?
C144 C143 1.439(5) . ?
C144 C149 1.497(5) . ?
C54 C53 1.380(5) . ?
C130 C125 1.388(5) . ?
C114 C115 1.373(5) . ?
C29 C30 1.385(5) . ?
C183 C184 1.432(5) . ?
C183 C187 1.416(5) . ?
C183 C188 1.500(5) . ?
C22 C21 1.377(5) . ?
C184 C189 1.501(5) . ?
C95 C94 1.359(5) . ?
C26 C25 1.378(5) . ?
C101 C102 1.382(5) . ?
C101 C100 1.383(5) . ?
C117 C116 1.389(5) . ?
C1AA C2AA 1.381(5) . ?
C103 C102 1.388(5) . ?
C9AA C0BA 1.388(5) . ?
C9AA C8AA 1.373(5) . ?
C174 C173 1.418(5) . ?
C174 C179 1.501(5) . ?
C36 C37 1.389(5) . ?
C40 C39 1.384(5) . ?
C122 C123 1.388(5) . ?
C122 C121 1.381(5) . ?
C123 C124 1.368(5) . ?
C164 C163 1.407(5) . ?
C164 C169 1.503(5) . ?
C16 C15 1.380(5) . ?
C45 C44 1.378(6) . ?
C38 C37 1.390(5) . ?
C38 C39 1.376(5) . ?
C63 C62 1.383(5) . ?
C63 C64 1.380(5) . ?
C106 C107 1.391(5) . ?
C32 C31 1.375(5) . ?
C1 C2 1.434(5) . ?
C1 C6 1.496(4) . ?
C154 C153 1.438(5) . ?
C154 C159 1.491(5) . ?
C173 C177 1.425(5) . ?
C173 C178 1.503(5) . ?
C1BA C0BA 1.386(5) . ?
C127 C128 1.387(6) . ?
C115 C116 1.393(5) . ?
C59 C60 1.384(5) . ?
C59 C58 1.374(5) . ?
C51 C52 1.368(5) . ?
C13 C14 1.370(5) . ?
C31 C30 1.384(5) . ?
C52 C53 1.382(5) . ?
C3AA C2AA 1.390(5) . ?
C43 C44 1.381(6) . ?
C147 C143 1.419(5) . ?
C147 C151 1.493(5) . ?
C163 C167 1.427(5) . ?
C163 C168 1.498(5) . ?
C177 C181 1.494(5) . ?
C6BA C5BA 1.370(6) . ?
C61 C60 1.381(5) . ?
C187 C191 1.503(5) . ?
C2 C7 1.500(5) . ?
C143 C148 1.478(5) . ?
C14 C15 1.397(5) . ?
C66 C65 1.380(6) . ?
C167 C171 1.487(5) . ?
C94 C93 1.398(5) . ?
C153 C157 1.434(5) . ?
C153 C158 1.490(5) . ?
C4BA C5BA 1.366(6) . ?
C157 C161 1.480(5) . ?
C64 C65 1.373(6) . ?

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
C5 Fe1 P1 130.87(9) . . ?
C5 Fe1 C3 66.80(12) . . ?
C5 Fe1 C4 39.84(12) . . ?
C5 Fe1 C2 66.62(13) . . ?
C3 Fe1 P1 104.06(9) . . ?
C4 Fe1 P1 101.44(9) . . ?
C4 Fe1 C3 39.78(13) . . ?
C1 Fe1 P1 168.52(10) . . ?
C1 Fe1 C5 39.76(12) . . ?
C1 Fe1 C3 67.19(13) . . ?
C1 Fe1 C4 67.09(12) . . ?
C1 Fe1 C2 40.10(13) . . ?
C2 Fe1 P1 136.42(10) . . ?
C2 Fe1 C3 39.58(13) . . ?
C2 Fe1 C4 66.58(13) . . ?
B1 Fe1 P1 91.71(11) . . ?
B1 Fe1 C5 117.68(14) . . ?
B1 Fe1 C3 153.77(15) . . ?
B1 Fe1 C4 156.50(15) . . ?
B1 Fe1 C1 99.20(14) . . ?
B1 Fe1 C2 115.87(15) . . ?
C146 Fe2 P55 117.91(10) . . ?
C146 Fe2 C145 39.43(13) . . ?
C146 Fe2 C143 67.09(14) . . ?
C145 Fe2 P55 99.13(9) . . ?
C145 Fe2 C143 66.61(13) . . ?
C144 Fe2 P55 113.63(9) . . ?
C144 Fe2 C146 66.91(13) . . ?
C144 Fe2 C145 39.53(13) . . ?
C144 Fe2 C143 40.18(13) . . ?
C147 Fe2 P55 157.52(11) . . ?
C147 Fe2 C146 40.19(14) . . ?
C147 Fe2 C145 66.53(13) . . ?
C147 Fe2 C144 67.02(13) . . ?
C147 Fe2 C143 39.66(14) . . ?
C143 Fe2 P55 151.92(11) . . ?
B69 Fe2 P55 92.38(11) . . ?
B69 Fe2 C146 130.84(15) . . ?
B69 Fe2 C145 167.99(14) . . ?
B69 Fe2 C144 137.10(14) . . ?
B69 Fe2 C147 101.46(14) . . ?
B69 Fe2 C143 104.27(14) . . ?
C156 Fe3 P13 117.70(10) . . ?
C156 Fe3 C155 39.88(13) . . ?
C156 Fe3 C154 67.32(13) . . ?
C155 Fe3 P13 98.94(10) . . ?
C154 Fe3 P13 113.57(10) . . ?
C154 Fe3 C155 39.49(12) . . ?
C153 Fe3 P13 151.94(11) . . ?
C153 Fe3 C156 67.43(14) . . ?
C153 Fe3 C155 66.73(13) . . ?
C153 Fe3 C154 40.25(13) . . ?
C153 Fe3 C157 40.20(14) . . ?
C157 Fe3 P13 157.04(11) . . ?
C157 Fe3 C156 39.99(14) . . ?
C157 Fe3 C155 66.73(13) . . ?
C157 Fe3 C154 67.45(14) . . ?
B27 Fe3 P13 91.75(11) . . ?
B27 Fe3 C156 131.67(15) . . ?
B27 Fe3 C155 169.03(14) . . ?
B27 Fe3 C154 136.90(14) . . ?
B27 Fe3 C153 104.54(14) . . ?
B27 Fe3 C157 102.34(14) . . ?
C166 Fe4 P34 131.91(10) . . ?
C166 Fe4 C165 39.84(13) . . ?
C166 Fe4 C164 66.83(13) . . ?
C166 Fe4 C163 66.66(13) . . ?
C166 Fe4 C167 40.10(13) . . ?
C165 Fe4 P34 102.12(9) . . ?
C165 Fe4 C164 39.84(13) . . ?
C164 Fe4 P34 104.03(9) . . ?
C163 Fe4 P34 135.60(10) . . ?
C163 Fe4 C165 66.41(13) . . ?
C163 Fe4 C164 39.25(13) . . ?
C163 Fe4 C167 39.93(13) . . ?
C167 Fe4 P34 169.21(9) . . ?
C167 Fe4 C165 67.21(13) . . ?
C167 Fe4 C164 66.97(12) . . ?
B48 Fe4 P34 91.90(11) . . ?
B48 Fe4 C166 116.49(15) . . ?
B48 Fe4 C165 155.20(15) . . ?
B48 Fe4 C164 154.33(15) . . ?
B48 Fe4 C163 116.39(15) . . ?
B48 Fe4 C167 98.64(14) . . ?
C185 Fe5 P97 101.35(10) . . ?
C186 Fe5 P97 129.51(10) . . ?
C186 Fe5 C185 40.03(13) . . ?
C186 Fe5 C183 66.92(13) . . ?
C186 Fe5 C184 67.20(13) . . ?
C186 Fe5 C187 39.99(13) . . ?
C183 Fe5 P97 138.50(10) . . ?
C183 Fe5 C185 66.59(12) . . ?
C183 Fe5 C184 39.97(13) . . ?
C184 Fe5 P97 105.13(10) . . ?
C184 Fe5 C185 39.62(13) . . ?
C187 Fe5 P97 168.08(9) . . ?
C187 Fe5 C185 66.81(12) . . ?
C187 Fe5 C183 39.56(13) . . ?
C187 Fe5 C184 66.96(13) . . ?
B111 Fe5 P97 91.96(11) . . ?
B111 Fe5 C185 158.84(15) . . ?
B111 Fe5 C186 119.16(15) . . ?
B111 Fe5 C183 113.12(14) . . ?
B111 Fe5 C184 150.72(15) . . ?
B111 Fe5 C187 99.00(14) . . ?
C175 Fe6 P118 101.28(10) . . ?
C175 Fe6 C174 40.06(13) . . ?
C176 Fe6 P118 129.65(10) . . ?
C176 Fe6 C175 39.86(14) . . ?
C176 Fe6 C174 66.91(13) . . ?
C176 Fe6 C173 66.48(13) . . ?
C176 Fe6 C177 39.54(13) . . ?
C174 Fe6 P118 105.54(10) . . ?
C173 Fe6 P118 138.65(10) . . ?
C173 Fe6 C175 66.69(12) . . ?
C173 Fe6 C174 39.54(13) . . ?
C177 Fe6 P118 168.03(9) . . ?
C177 Fe6 C175 66.90(13) . . ?
C177 Fe6 C174 66.96(13) . . ?
C177 Fe6 C173 39.88(13) . . ?
B132 Fe6 P118 92.61(12) . . ?
B132 Fe6 C175 158.09(15) . . ?
B132 Fe6 C176 118.61(15) . . ?
B132 Fe6 C174 150.14(15) . . ?
B132 Fe6 C173 112.75(15) . . ?
B132 Fe6 C177 98.17(14) . . ?
C6AA P13 Fe3 116.75(10) . . ?
C6AA P13 C0AA 101.01(13) . . ?
C6AA P13 C2BA 103.59(14) . . ?
C0AA P13 Fe3 115.51(10) . . ?
C0AA P13 C2BA 100.33(14) . . ?
C2BA P13 Fe3 117.10(11) . . ?
C35 P34 Fe4 117.30(10) . . ?
C35 P34 C41 102.87(14) . . ?
C8BA P34 Fe4 115.43(11) . . ?
C8BA P34 C35 101.58(14) . . ?
C8BA P34 C41 99.95(14) . . ?
C41 P34 Fe4 117.06(11) . . ?
C49 P55 Fe2 115.42(11) . . ?
C49 P55 C56 101.10(14) . . ?
C49 P55 C62 100.16(14) . . ?
C56 P55 Fe2 117.00(10) . . ?
C56 P55 C62 103.70(14) . . ?
C62 P55 Fe2 116.91(11) . . ?
C23 P1 Fe1 116.33(11) . . ?
C23 P1 C11 101.79(15) . . ?
C23 P1 C18 102.98(14) . . ?
C11 P1 Fe1 116.38(11) . . ?
C11 P1 C18 100.40(14) . . ?
C18 P1 Fe1 116.51(11) . . ?
C98 P97 Fe5 116.89(11) . . ?
C98 P97 C91 100.57(14) . . ?
C98 P97 C104 103.46(14) . . ?
C91 P97 Fe5 116.12(11) . . ?
C91 P97 C104 100.60(14) . . ?
C104 P97 Fe5 116.64(11) . . ?
C112 P118 Fe6 116.05(11) . . ?
C112 P118 C119 100.87(15) . . ?
C112 P118 C125 100.65(14) . . ?
C119 P118 Fe6 116.34(10) . . ?
C119 P118 C125 103.39(14) . . ?
C125 P118 Fe6 117.02(11) . . ?
C5AA N26 B27 129.1(3) . . ?
C33 N47 B48 129.8(3) . . ?
C96 N110 B111 130.0(3) . . ?
C50 N68 B69 129.9(3) . . ?
C12 N1 B1 130.3(3) . . ?
C113 N131 B132 130.4(3) . . ?
N1 C12 C11 124.4(3) . . ?
N1 C12 C13 117.2(3) . . ?
C11 C12 C13 118.5(3) . . ?
N26 C5AA C0AA 124.2(3) . . ?
N26 C5AA C4AA 117.5(3) . . ?
C0AA C5AA C4AA 118.3(3) . . ?
N110 C96 C91 124.5(3) . . ?
N110 C96 C95 117.9(3) . . ?
C95 C96 C91 117.6(3) . . ?
N47 C33 C8BA 124.1(3) . . ?
N47 C33 C32 117.7(3) . . ?
C8BA C33 C32 118.2(3) . . ?
N131 C113 C112 124.7(3) . . ?
N131 C113 C114 117.1(3) . . ?
C112 C113 C114 118.2(3) . . ?
C7AA C6AA P13 123.5(2) . . ?
C7AA C6AA C1BA 118.8(3) . . ?
C1BA C6AA P13 117.4(2) . . ?
N68 C50 C49 124.2(3) . . ?
N68 C50 C51 117.2(3) . . ?
C49 C50 C51 118.6(3) . . ?
C4 C5 Fe1 70.44(18) . . ?
C4 C5 C10 127.1(3) . . ?
C1 C5 Fe1 69.92(17) . . ?
C1 C5 C4 108.6(3) . . ?
C1 C5 C10 124.3(3) . . ?
C10 C5 Fe1 127.3(2) . . ?
C145 C146 Fe2 70.43(18) . . ?
C145 C146 C147 107.2(3) . . ?
C145 C146 C150 125.4(3) . . ?
C147 C146 Fe2 69.59(18) . . ?
C147 C146 C150 126.8(3) . . ?
C150 C146 Fe2 131.5(3) . . ?
C20 C19 C18 120.7(3) . . ?
C155 C156 Fe3 70.34(18) . . ?
C155 C156 C160 125.5(3) . . ?
C157 C156 Fe3 69.85(18) . . ?
C157 C156 C155 107.3(3) . . ?
C157 C156 C160 126.4(3) . . ?
C160 C156 Fe3 132.5(3) . . ?
C19 C20 C21 121.2(3) . . ?
C8AA C7AA C6AA 120.2(3) . . ?
C50 C49 P55 122.1(2) . . ?
C50 C49 C54 118.1(3) . . ?
C54 C49 P55 119.6(2) . . ?
C98 C99 C100 120.7(3) . . ?
C165 C166 Fe4 70.51(18) . . ?
C165 C166 C167 108.5(3) . . ?
C165 C166 C170 126.9(3) . . ?
C167 C166 Fe4 70.34(17) . . ?
C167 C166 C170 124.6(3) . . ?
C170 C166 Fe4 126.7(2) . . ?
C57 C56 P55 123.8(2) . . ?
C61 C56 P55 117.7(2) . . ?
C61 C56 C57 118.3(3) . . ?
C5AA C0AA P13 122.1(2) . . ?
C5AA C0AA C1AA 118.5(3) . . ?
C1AA C0AA P13 119.3(2) . . ?
C113 C112 P118 122.2(2) . . ?
C117 C112 P118 119.4(2) . . ?
C117 C112 C113 118.4(3) . . ?
C18 C17 C22 121.5(3) . . ?
C156 C155 Fe3 69.78(18) . . ?
C156 C155 C162 124.0(3) . . ?
C154 C155 Fe3 70.03(18) . . ?
C154 C155 C156 109.2(3) . . ?
C154 C155 C162 126.4(3) . . ?
C162 C155 Fe3 131.8(2) . . ?
C99 C98 P97 122.6(2) . . ?
C103 C98 P97 118.3(2) . . ?
C103 C98 C99 118.8(3) . . ?
C120 C119 P118 122.7(2) . . ?
C120 C119 C124 119.0(3) . . ?
C124 C119 P118 118.2(2) . . ?
C176 C175 Fe6 69.63(18) . . ?
C176 C175 C174 107.4(3) . . ?
C176 C175 C182 126.4(3) . . ?
C174 C175 Fe6 70.11(18) . . ?
C174 C175 C182 125.7(3) . . ?
C182 C175 Fe6 131.6(3) . . ?
C166 C165 Fe4 69.65(18) . . ?
C166 C165 C164 107.8(3) . . ?
C166 C165 C172 126.1(3) . . ?
C164 C165 Fe4 70.37(18) . . ?
C164 C165 C172 125.6(3) . . ?
C172 C165 Fe4 131.8(2) . . ?
C96 C91 P97 122.0(2) . . ?
C92 C91 P97 119.3(2) . . ?
C92 C91 C96 118.5(3) . . ?
C6BA C7BA C2BA 120.5(3) . . ?
C186 C185 Fe5 69.65(17) . . ?
C186 C185 C192 125.2(3) . . ?
C184 C185 Fe5 70.17(18) . . ?
C184 C185 C186 108.5(3) . . ?
C184 C185 C192 126.0(3) . . ?
C192 C185 Fe5 131.0(2) . . ?
C24 C23 P1 122.0(2) . . ?
C24 C23 C28 118.9(3) . . ?
C28 C23 P1 118.7(2) . . ?
C121 C120 C119 120.2(3) . . ?
C41 C42 C43 121.6(3) . . ?
C66 C67 C62 121.0(3) . . ?
C107 C108 C109 120.0(3) . . ?
C36 C35 P34 118.0(2) . . ?
C36 C35 C40 119.2(3) . . ?
C40 C35 P34 122.5(2) . . ?
C23 C24 C25 120.5(3) . . ?
C104 C105 C106 121.7(3) . . ?
C4 C3 Fe1 69.92(18) . . ?
C4 C3 C8 125.8(3) . . ?
C2 C3 Fe1 69.96(18) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 C8 125.7(3) . . ?
C8 C3 Fe1 133.3(2) . . ?
C5 C4 Fe1 69.72(17) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C9 126.1(3) . . ?
C3 C4 Fe1 70.31(17) . . ?
C3 C4 C9 125.4(3) . . ?
C9 C4 Fe1 132.4(2) . . ?
C12 C11 P1 121.7(3) . . ?
C12 C11 C16 118.4(3) . . ?
C16 C11 P1 119.8(3) . . ?
C3AA C4AA C5AA 121.8(3) . . ?
C33 C8BA P34 121.9(2) . . ?
C29 C8BA P34 119.9(3) . . ?
C29 C8BA C33 118.0(3) . . ?
C58 C57 C56 120.7(3) . . ?
C41 C46 C45 120.4(3) . . ?
C93 C92 C91 122.4(3) . . ?
C146 C145 Fe2 70.14(18) . . ?
C146 C145 C144 109.2(3) . . ?
C146 C145 C152 124.6(3) . . ?
C144 C145 Fe2 70.05(18) . . ?
C144 C145 C152 125.8(3) . . ?
C152 C145 Fe2 131.1(2) . . ?
C127 C126 C125 121.1(3) . . ?
C185 C186 Fe5 70.32(18) . . ?
C185 C186 C190 127.7(3) . . ?
C187 C186 Fe5 70.06(18) . . ?
C187 C186 C185 107.3(3) . . ?
C187 C186 C190 124.8(3) . . ?
C190 C186 Fe5 128.5(2) . . ?
C175 C176 Fe6 70.51(19) . . ?
C175 C176 C180 127.1(3) . . ?
C177 C176 Fe6 70.29(18) . . ?
C177 C176 C175 108.8(3) . . ?
C177 C176 C180 124.0(3) . . ?
C180 C176 Fe6 128.3(2) . . ?
C108 C109 C104 121.3(3) . . ?
C2BA C3BA C4BA 121.3(3) . . ?
C128 C129 C130 120.6(3) . . ?
C28 C27 C26 120.7(3) . . ?
C145 C144 Fe2 70.42(18) . . ?
C145 C144 C143 107.5(3) . . ?
C145 C144 C149 126.1(3) . . ?
C143 C144 Fe2 70.13(18) . . ?
C143 C144 C149 125.9(3) . . ?
C149 C144 Fe2 130.9(2) . . ?
C53 C54 C49 122.2(3) . . ?
C125 C130 C129 121.0(3) . . ?
C115 C114 C113 121.9(3) . . ?
C30 C29 C8BA 122.6(3) . . ?
C184 C183 Fe5 70.23(19) . . ?
C184 C183 C188 126.2(3) . . ?
C187 C183 Fe5 70.18(18) . . ?
C187 C183 C184 108.5(3) . . ?
C187 C183 C188 125.2(3) . . ?
C188 C183 Fe5 127.3(2) . . ?
C21 C22 C17 119.8(3) . . ?
C185 C184 Fe5 70.21(18) . . ?
C185 C184 C183 107.4(3) . . ?
C185 C184 C189 126.3(3) . . ?
C183 C184 Fe5 69.80(18) . . ?
C183 C184 C189 125.6(3) . . ?
C189 C184 Fe5 132.7(2) . . ?
C94 C95 C96 122.5(3) . . ?
C25 C26 C27 119.9(3) . . ?
C102 C101 C100 120.7(3) . . ?
C27 C28 C23 120.2(3) . . ?
C116 C117 C112 123.0(3) . . ?
C2AA C1AA C0AA 122.1(3) . . ?
C102 C103 C98 120.9(3) . . ?
C8AA C9AA C0BA 119.6(3) . . ?
C175 C174 Fe6 69.83(18) . . ?
C175 C174 C179 126.0(3) . . ?
C173 C174 Fe6 70.00(18) . . ?
C173 C174 C175 107.5(3) . . ?
C173 C174 C179 125.9(3) . . ?
C179 C174 Fe6 132.3(2) . . ?
C19 C18 P1 123.8(3) . . ?
C17 C18 P1 118.6(2) . . ?
C17 C18 C19 117.5(3) . . ?
C37 C36 C35 120.1(3) . . ?
C39 C40 C35 120.2(3) . . ?
C121 C122 C123 120.1(3) . . ?
C124 C123 C122 120.2(3) . . ?
C165 C164 Fe4 69.79(18) . . ?
C165 C164 C169 125.5(3) . . ?
C163 C164 Fe4 69.84(18) . . ?
C163 C164 C165 107.7(3) . . ?
C163 C164 C169 126.0(3) . . ?
C169 C164 Fe4 133.4(2) . . ?
C15 C16 C11 122.6(3) . . ?
C44 C45 C46 120.2(3) . . ?
C39 C38 C37 119.8(3) . . ?
C64 C63 C62 122.2(3) . . ?
C107 C106 C105 119.0(3) . . ?
C31 C32 C33 122.0(3) . . ?
C126 C125 P118 118.3(3) . . ?
C130 C125 P118 123.6(3) . . ?
C130 C125 C126 118.0(3) . . ?
C105 C104 P97 118.5(2) . . ?
C105 C104 C109 117.8(3) . . ?
C109 C104 P97 123.7(3) . . ?
C123 C124 C119 120.7(3) . . ?
C42 C41 P34 118.7(2) . . ?
C42 C41 C46 118.5(3) . . ?
C46 C41 P34 122.8(3) . . ?
C5 C1 Fe1 70.32(18) . . ?
C5 C1 C2 107.4(3) . . ?
C5 C1 C6 127.0(3) . . ?
C2 C1 Fe1 70.44(18) . . ?
C2 C1 C6 125.4(3) . . ?
C6 C1 Fe1 129.0(2) . . ?
C155 C154 Fe3 70.48(18) . . ?
C155 C154 C153 107.3(3) . . ?
C155 C154 C159 125.6(3) . . ?
C153 C154 Fe3 69.33(18) . . ?
C153 C154 C159 126.5(3) . . ?
C159 C154 Fe3 131.8(2) . . ?
C174 C173 Fe6 70.46(19) . . ?
C174 C173 C177 108.6(3) . . ?
C174 C173 C178 126.5(3) . . ?
C177 C173 Fe6 69.76(18) . . ?
C177 C173 C178 124.9(3) . . ?
C178 C173 Fe6 127.2(2) . . ?
C0BA C1BA C6AA 120.4(3) . . ?
C128 C127 C126 120.2(3) . . ?
C114 C115 C116 120.2(3) . . ?
C58 C59 C60 120.0(3) . . ?
C52 C51 C50 121.3(3) . . ?
C14 C13 C12 121.8(3) . . ?
C32 C31 C30 119.8(3) . . ?
C51 C52 C53 120.8(3) . . ?
C101 C102 C103 119.5(3) . . ?
C4AA C3AA C2AA 120.1(3) . . ?
C44 C43 C42 119.1(4) . . ?
C7BA C2BA P13 123.9(3) . . ?
C3BA C2BA P13 118.3(2) . . ?
C3BA C2BA C7BA 117.7(3) . . ?
C67 C62 P55 124.0(3) . . ?
C63 C62 P55 118.9(2) . . ?
C63 C62 C67 116.9(3) . . ?
C101 C100 C99 119.4(3) . . ?
C146 C147 Fe2 70.22(19) . . ?
C146 C147 C151 126.1(3) . . ?
C143 C147 Fe2 70.68(19) . . ?
C143 C147 C146 108.4(3) . . ?
C143 C147 C151 125.5(4) . . ?
C151 C147 Fe2 126.9(2) . . ?
C164 C163 Fe4 70.92(19) . . ?
C164 C163 C167 109.5(3) . . ?
C164 C163 C168 124.3(3) . . ?
C167 C163 Fe4 70.24(18) . . ?
C167 C163 C168 126.2(3) . . ?
C168 C163 Fe4 128.0(2) . . ?
C117 C116 C115 118.2(3) . . ?
C176 C177 Fe6 70.17(19) . . ?
C176 C177 C173 107.7(3) . . ?
C176 C177 C181 126.8(3) . . ?
C173 C177 Fe6 70.35(19) . . ?
C173 C177 C181 125.3(3) . . ?
C181 C177 Fe6 129.1(2) . . ?
C5BA C6BA C7BA 120.5(4) . . ?
C1AA C2AA C3AA 119.2(3) . . ?
C60 C61 C56 120.7(3) . . ?
C186 C187 Fe5 69.94(19) . . ?
C186 C187 C191 125.5(3) . . ?
C183 C187 Fe5 70.26(19) . . ?
C183 C187 C186 108.2(3) . . ?
C183 C187 C191 126.2(3) . . ?
C191 C187 Fe5 128.6(2) . . ?
C3 C2 Fe1 70.47(19) . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 C7 124.8(3) . . ?
C1 C2 Fe1 69.46(18) . . ?
C1 C2 C7 126.7(3) . . ?
C7 C2 Fe1 127.1(2) . . ?
C144 C143 Fe2 69.69(18) . . ?
C144 C143 C148 126.4(3) . . ?
C147 C143 Fe2 69.66(19) . . ?
C147 C143 C144 107.5(3) . . ?
C147 C143 C148 126.0(3) . . ?
C148 C143 Fe2 125.6(2) . . ?
C122 C121 C120 119.7(3) . . ?
C13 C14 C15 120.0(3) . . ?
C65 C66 C67 120.7(4) . . ?
C26 C25 C24 119.8(3) . . ?
C54 C53 C52 118.7(3) . . ?
C166 C167 Fe4 69.56(18) . . ?
C166 C167 C171 126.5(3) . . ?
C163 C167 Fe4 69.83(18) . . ?
C163 C167 C166 106.5(3) . . ?
C163 C167 C171 126.9(3) . . ?
C171 C167 Fe4 128.7(2) . . ?
C29 C30 C31 119.2(3) . . ?
C95 C94 C93 119.9(3) . . ?
C16 C15 C14 118.8(3) . . ?
C61 C60 C59 120.2(3) . . ?
C59 C58 C57 120.1(3) . . ?
C92 C93 C94 119.0(3) . . ?
C1BA C0BA C9AA 120.2(3) . . ?
C9AA C8AA C7AA 120.7(3) . . ?
C36 C37 C38 120.2(3) . . ?
C154 C153 Fe3 70.42(18) . . ?
C154 C153 C158 126.1(4) . . ?
C157 C153 Fe3 70.24(19) . . ?
C157 C153 C154 108.1(3) . . ?
C157 C153 C158 125.8(3) . . ?
C158 C153 Fe3 126.3(2) . . ?
C38 C39 C40 120.5(3) . . ?
C5BA C4BA C3BA 120.1(4) . . ?
C4BA C5BA C6BA 119.8(3) . . ?
C156 C157 Fe3 70.15(19) . . ?
C156 C157 C153 108.0(3) . . ?
C156 C157 C161 126.6(4) . . ?
C153 C157 Fe3 69.57(19) . . ?
C153 C157 C161 125.3(4) . . ?
C161 C157 Fe3 126.9(2) . . ?
C65 C64 C63 120.1(4) . . ?
C64 C65 C66 119.1(4) . . ?
C45 C44 C43 120.2(3) . . ?
C108 C107 C106 120.2(3) . . ?
C22 C21 C20 119.3(3) . . ?
N26 B27 Fe3 129.9(2) . . ?
N68 B69 Fe2 128.7(3) . . ?
C129 C128 C127 119.1(3) . . ?
N47 B48 Fe4 129.1(3) . . ?
N110 B111 Fe5 129.7(3) . . ?
N1 B1 Fe1 128.9(2) . . ?
N131 B132 Fe6 128.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex-2
_database_code_depnum_ccdc_archive 'CCDC 2033259'
loop_
_audit_author_name
_audit_author_address
'Xiaofang Zhai'
;Shandong University
China
;
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2021-01-02 downloaded from the CCDC.
;
_audit_creation_date             2016-10-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         '4(C28 H33 B Fe N P)'
_chemical_formula_sum            'C112 H132 B4 Fe4 N4 P4'
_chemical_formula_weight         1924.90
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00346 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00652 0.00322 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10417 0.09652 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35804 0.84774 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.668(4)
_cell_length_b                   10.792(4)
_cell_length_c                   21.922(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.119(3)
_cell_angle_gamma                90
_cell_volume                     2522.1(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6107
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.206
_cell_measurement_theta_min      2.686
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1122 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.7977.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.2672
_exptl_crystal_description       block
_exptl_crystal_F_000             1018.1112
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18179
_diffrn_reflns_theta_full        27.5946
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.68
_diffrn_ambient_temperature      173.15
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.9894
_diffrn_measured_fraction_theta_max 0.9894
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -11
_reflns_number_gt                4527
_reflns_number_total             5800
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.4432
_refine_diff_density_min         -0.4148
_refine_diff_density_rms         0.0730
_refine_ls_d_res_high            0.7664
_refine_ls_d_res_low             7.5843
_refine_ls_goodness_of_fit_ref   1.0753
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.0753
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+0.9300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1020
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C12(H12), C18(H18), C4(H4), C5(H5), C17(H17), C16(H16),
 C8(H8), C3(H3), C15(H15), C11(H11), C10(H10), C9(H9)
2.b Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C28(H28a,H28b,
 H28c), C26(H26a,H26b,H26c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
B1 B 0.3227(3) 0.3616(3) 0.74555(13) 0.0481(6) Uani 1.000000 .
H1a H 0.399(2) 0.391(2) 0.6991(10) 0.046(6) Uiso 1.000000 .
H1b H 0.247(2) 0.434(2) 0.7388(11) 0.056(7) Uiso 1.000000 .
H1c H 0.380(2) 0.365(2) 0.7894(12) 0.060(7) Uiso 1.000000 .
C7 C 0.2245(2) 0.47129(19) 0.58982(10) 0.0388(5) Uani 1.000000 .
C22 C 0.50280(18) 0.09607(19) 0.65240(11) 0.0417(5) Uani 1.000000 .
C2 C 0.14964(19) 0.21667(19) 0.70674(11) 0.0401(5) Uani 1.000000 .
C1 C 0.11976(18) 0.25424(17) 0.64750(11) 0.0377(5) Uani 1.000000 .
C13 C 0.22980(19) 0.23505(19) 0.53159(10) 0.0381(5) Uani 1.000000 .
C20 C 0.59132(19) 0.2891(2) 0.64088(12) 0.0467(6) Uani 1.000000 .
C14 C 0.2618(2) 0.2950(2) 0.47868(11) 0.0510(6) Uani 1.000000 .
H14 H 0.2901(2) 0.3765(2) 0.48061(11) 0.0612(7) Uiso 1.000000 R
C6 C -0.0039(2) 0.2416(2) 0.62451(14) 0.0533(6) Uani 1.000000 .
H6 H -0.0249(2) 0.2655(2) 0.58468(14) 0.0640(8) Uiso 1.000000 R
C19 C 0.59641(19) 0.2584(2) 0.70396(12) 0.0457(5) Uani 1.000000 .
C12 C 0.1084(3) 0.5178(3) 0.57200(15) 0.0700(8) Uani 1.000000 .
H12 H 0.0407(3) 0.4643(3) 0.56636(15) 0.0840(10) Uiso 1.000000 R
C21 C 0.53594(18) 0.1867(2) 0.60903(10) 0.0437(5) Uani 1.000000 .
C23 C 0.54216(19) 0.1403(2) 0.71100(11) 0.0422(5) Uani 1.000000 .
C18 C 0.1854(2) 0.1139(2) 0.52716(11) 0.0486(6) Uani 1.000000 .
H18 H 0.1630(2) 0.0721(2) 0.56221(11) 0.0584(7) Uiso 1.000000 R
C27 C 0.4484(2) -0.0303(2) 0.63844(16) 0.0708(9) Uani 1.000000 .
H27a H 0.3884(15) -0.0511(9) 0.6684(6) 0.1063(13) Uiso 1.000000 GR
H27b H 0.4076(17) -0.0294(6) 0.5987(4) 0.1063(13) Uiso 1.000000 GR
H27c H 0.5144(4) -0.0907(4) 0.6394(10) 0.1063(13) Uiso 1.000000 GR
C4 C -0.0638(2) 0.1595(2) 0.71997(17) 0.0703(9) Uani 1.000000 .
H4 H -0.1259(2) 0.1288(2) 0.74455(17) 0.0843(11) Uiso 1.000000 R
C5 C -0.0944(2) 0.1936(3) 0.66100(17) 0.0682(9) Uani 1.000000 .
H5 H -0.1763(2) 0.1843(3) 0.64564(17) 0.0819(10) Uiso 1.000000 R
C17 C 0.1743(3) 0.0551(2) 0.47105(13) 0.0626(7) Uani 1.000000 .
H17 H 0.1439(3) -0.0255(2) 0.46857(13) 0.0751(8) Uiso 1.000000 R
C24 C 0.6532(3) 0.3357(3) 0.75457(16) 0.0804(10) Uani 1.000000 .
H24a H 0.662(2) 0.4197(6) 0.7409(4) 0.1205(15) Uiso 1.000000 GR
H24b H 0.6000(11) 0.3335(17) 0.7889(4) 0.1205(15) Uiso 1.000000 GR
H24c H 0.7344(10) 0.3034(14) 0.7663(8) 0.1205(15) Uiso 1.000000 GR
C16 C 0.2081(3) 0.1154(3) 0.41928(13) 0.0724(8) Uani 1.000000 .
H16 H 0.2011(3) 0.0756(3) 0.38170(13) 0.0868(10) Uiso 1.000000 R
C8 C 0.3224(3) 0.5535(2) 0.59578(13) 0.0603(7) Uani 1.000000 .
H8 H 0.4019(3) 0.5241(2) 0.60704(13) 0.0723(8) Uiso 1.000000 R
C25 C 0.6483(2) 0.4018(3) 0.61235(18) 0.0869(11) Uani 1.000000 .
H25a H 0.6087(16) 0.4162(14) 0.5729(5) 0.1303(17) Uiso 1.000000 GR
H25b H 0.636(2) 0.4726(5) 0.6380(6) 0.1303(17) Uiso 1.000000 GR
H25c H 0.7365(5) 0.3886(10) 0.6079(11) 0.1303(17) Uiso 1.000000 GR
C3 C 0.0570(2) 0.1700(2) 0.74335(13) 0.0569(7) Uani 1.000000 .
H3 H 0.0767(2) 0.1460(2) 0.78331(13) 0.0683(8) Uiso 1.000000 R
C15 C 0.2523(3) 0.2351(3) 0.42281(12) 0.0670(8) Uani 1.000000 .
H15 H 0.2758(3) 0.2758(3) 0.38764(12) 0.0804(9) Uiso 1.000000 R
C11 C 0.0919(3) 0.6451(3) 0.56234(17) 0.0870(10) Uani 1.000000 .
H11 H 0.0131(3) 0.6756(3) 0.55075(17) 0.1044(12) Uiso 1.000000 R
C28 C 0.5305(3) 0.0723(3) 0.77037(14) 0.0746(9) Uani 1.000000 .
H28a H 0.511(2) 0.1301(4) 0.8020(2) 0.1120(13) Uiso 1.000000 GR
H28b H 0.4645(14) 0.0120(14) 0.7663(3) 0.1120(13) Uiso 1.000000 GR
H28c H 0.6081(7) 0.0312(17) 0.7808(5) 0.1120(13) Uiso 1.000000 GR
C26 C 0.5296(3) 0.1708(4) 0.54099(12) 0.0778(10) Uani 1.000000 .
H26a H 0.4580(12) 0.1210(17) 0.52941(15) 0.1167(15) Uiso 1.000000 GR
H26b H 0.522(2) 0.2505(4) 0.52178(12) 0.1167(15) Uiso 1.000000 GR
H26c H 0.6045(10) 0.1307(19) 0.52824(16) 0.1167(15) Uiso 1.000000 GR
C10 C 0.1895(4) 0.7236(3) 0.56973(15) 0.0823(10) Uani 1.000000 .
H10 H 0.1774(4) 0.8082(3) 0.56411(15) 0.0988(12) Uiso 1.000000 R
C9 C 0.3057(4) 0.6793(3) 0.58541(15) 0.0841(10) Uani 1.000000 .
H9 H 0.3736(4) 0.7331(3) 0.58916(15) 0.1009(12) Uiso 1.000000 R
Fe1 Fe 0.41185(2) 0.26151(2) 0.669863(13) 0.03032(10) Uani 1.000000 .
N1 N 0.27683(17) 0.22968(18) 0.72883(9) 0.0409(4) Uani 1.000000 .
H1 H 0.295(2) 0.175(2) 0.7571(12) 0.050(7) Uiso 1.000000 .
P1 P 0.25535(4) 0.30698(5) 0.60667(2) 0.03114(13) Uani 1.000000 .


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
B1 Fe1 2.223(3) . ?
B1 N1 1.545(3) . ?
C7 C12 1.380(3) . ?
C7 C8 1.373(3) . ?
C7 P1 1.838(2) . ?
C22 C21 1.418(3) . ?
C22 C23 1.419(3) . ?
C22 C27 1.509(3) . ?
C22 Fe1 2.074(2) . ?
C2 C1 1.386(3) . ?
C2 C3 1.390(3) . ?
C2 N1 1.431(3) . ?
C1 C6 1.402(3) . ?
C1 P1 1.820(2) . ?
C13 C14 1.382(3) . ?
C13 C18 1.393(3) . ?
C13 P1 1.831(2) . ?
C20 C19 1.421(4) . ?
C20 C21 1.423(3) . ?
C20 C25 1.507(3) . ?
C20 Fe1 2.061(2) . ?
C14 C15 1.385(4) . ?
C6 C5 1.377(4) . ?
C19 C23 1.411(3) . ?
C19 C24 1.498(3) . ?
C19 Fe1 2.080(2) . ?
C12 C11 1.400(4) . ?
C21 C26 1.500(3) . ?
C21 Fe1 2.077(2) . ?
C23 C28 1.504(3) . ?
C23 Fe1 2.089(2) . ?
C18 C17 1.385(3) . ?
C4 C5 1.372(4) . ?
C4 C3 1.374(4) . ?
C17 C16 1.368(4) . ?
C16 C15 1.376(4) . ?
C8 C9 1.387(4) . ?
C11 C10 1.347(5) . ?
C10 C9 1.360(5) . ?
Fe1 N1 2.0003(18) . ?
Fe1 P1 2.1854(8) . ?

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
N1 B1 Fe1 61.02(11) . . ?
Fe1 H1a B1 99.4(13) . . ?
C8 C7 C12 117.6(2) . . ?
P1 C7 C12 124.05(18) . . ?
P1 C7 C8 118.30(17) . . ?
C23 C22 C21 107.57(19) . . ?
C27 C22 C21 126.2(2) . . ?
C27 C22 C23 125.9(2) . . ?
Fe1 C22 C21 70.11(12) . . ?
Fe1 C22 C23 70.62(12) . . ?
Fe1 C22 C27 129.49(15) . . ?
C3 C2 C1 120.2(2) . . ?
N1 C2 C1 118.08(18) . . ?
N1 C2 C3 121.7(2) . . ?
C6 C1 C2 119.3(2) . . ?
P1 C1 C2 113.12(15) . . ?
P1 C1 C6 127.5(2) . . ?
C18 C13 C14 118.4(2) . . ?
P1 C13 C14 121.51(17) . . ?
P1 C13 C18 119.97(18) . . ?
C21 C20 C19 107.3(2) . . ?
C25 C20 C19 126.2(3) . . ?
C25 C20 C21 126.1(3) . . ?
Fe1 C20 C19 70.66(12) . . ?
Fe1 C20 C21 70.47(11) . . ?
Fe1 C20 C25 129.67(16) . . ?
C15 C14 C13 120.7(2) . . ?
C5 C6 C1 119.9(3) . . ?
C23 C19 C20 108.4(2) . . ?
C24 C19 C20 126.2(2) . . ?
C24 C19 C23 125.3(3) . . ?
Fe1 C19 C20 69.20(12) . . ?
Fe1 C19 C23 70.56(12) . . ?
Fe1 C19 C24 127.49(16) . . ?
C11 C12 C7 120.4(3) . . ?
C20 C21 C22 108.4(2) . . ?
C26 C21 C22 125.7(2) . . ?
C26 C21 C20 125.4(2) . . ?
Fe1 C21 C22 69.94(11) . . ?
Fe1 C21 C20 69.29(12) . . ?
Fe1 C21 C26 132.56(16) . . ?
C19 C23 C22 108.3(2) . . ?
C28 C23 C22 126.0(2) . . ?
C28 C23 C19 125.7(2) . . ?
Fe1 C23 C22 69.52(12) . . ?
Fe1 C23 C19 69.90(12) . . ?
Fe1 C23 C28 127.18(16) . . ?
C17 C18 C13 120.6(2) . . ?
C3 C4 C5 121.1(2) . . ?
C4 C5 C6 120.0(2) . . ?
C16 C17 C18 120.2(2) . . ?
C15 C16 C17 120.0(3) . . ?
C9 C8 C7 121.6(3) . . ?
C4 C3 C2 119.4(3) . . ?
C16 C15 C14 120.1(3) . . ?
C10 C11 C12 120.4(3) . . ?
C9 C10 C11 120.1(3) . . ?
C10 C9 C8 119.8(3) . . ?
C22 Fe1 B1 140.54(11) . . ?
C20 Fe1 B1 126.02(10) . . ?
C20 Fe1 C22 67.74(8) . . ?
C19 Fe1 B1 99.50(10) . . ?
C19 Fe1 C22 67.02(8) . . ?
C19 Fe1 C20 40.13(10) . . ?
C21 Fe1 B1 165.63(10) . . ?
C21 Fe1 C22 39.96(9) . . ?
C21 Fe1 C20 40.24(10) . . ?
C21 Fe1 C19 66.87(9) . . ?
C23 Fe1 B1 106.17(10) . . ?
C23 Fe1 C22 39.87(9) . . ?
C23 Fe1 C20 67.20(9) . . ?
C23 Fe1 C19 39.55(9) . . ?
C23 Fe1 C21 66.68(9) . . ?
N1 Fe1 B1 42.51(9) . . ?
N1 Fe1 C22 108.92(8) . . ?
N1 Fe1 C20 157.42(10) . . ?
N1 Fe1 C19 117.36(9) . . ?
N1 Fe1 C21 147.10(9) . . ?
N1 Fe1 C23 95.57(8) . . ?
P1 Fe1 B1 91.48(8) . . ?
P1 Fe1 C22 115.33(7) . . ?
P1 Fe1 C20 117.95(7) . . ?
P1 Fe1 C19 157.23(8) . . ?
P1 Fe1 C21 99.81(6) . . ?
P1 Fe1 C23 153.49(7) . . ?
P1 Fe1 N1 84.07(6) . . ?
C2 N1 B1 117.29(18) . . ?
Fe1 N1 B1 76.47(12) . . ?
Fe1 N1 C2 119.66(15) . . ?
C1 P1 C7 105.13(9) . . ?
C13 P1 C7 102.04(10) . . ?
C13 P1 C1 102.41(10) . . ?
Fe1 P1 C7 118.08(7) . . ?
Fe1 P1 C1 102.74(8) . . ?
Fe1 P1 C13 124.02(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
