# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1991218'
loop_
_audit_author_name
_audit_author_address
'Gillian P. Hatzis'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 Fe N2 P2, C4 H8 O'
_chemical_formula_sum            'C42 H40 Fe N2 O P2'
_chemical_formula_weight         706.55
_chemical_absolute_configuration ?
_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 0.0033 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   15.4937(9)
_cell_length_b                   9.7340(6)
_cell_length_c                   12.9942(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.954(2)
_cell_angle_gamma                90
_cell_volume                     1698.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.383
_cell_measurement_theta_min      3.035
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0670 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.8817. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         3.035
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine--focus tube'
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3225
_reflns_number_total             3504
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.456(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.043
_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)+(0.0092P)²+1.7159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0525
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.544(17)
 0.456(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C20(H20A,H20B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.58319(5) 0.500000 0.01371(15) Uani 1 2 d S T P . .
P1 P 0.59870(6) 0.44415(7) 0.65450(8) 0.01372(18) Uani 1 1 d . . . . .
N1 N 0.57129(18) 0.7249(2) 0.6062(2) 0.0176(5) Uani 1 1 d . . . . .
C1 C 0.5365(2) 0.8654(3) 0.5662(3) 0.0191(6) Uani 1 1 d . . . . .
H1A H 0.593981 0.925138 0.583682 0.023 Uiso 1 1 calc R . . . .
H1B H 0.503820 0.902184 0.609155 0.023 Uiso 1 1 calc R . . . .
C2 C 0.6439(2) 0.7072(3) 0.7236(3) 0.0151(6) Uani 1 1 d . . . . .
C3 C 0.6938(2) 0.8155(3) 0.8043(3) 0.0181(6) Uani 1 1 d . . . . .
H3 H 0.676266 0.908134 0.779696 0.022 Uiso 1 1 calc R . . . .
C4 C 0.7683(2) 0.7866(3) 0.9192(3) 0.0199(6) Uani 1 1 d . . . . .
H4 H 0.801732 0.860711 0.971815 0.024 Uiso 1 1 calc R . . . .
C5 C 0.7956(2) 0.6536(3) 0.9600(3) 0.0199(6) Uani 1 1 d . . . . .
H5 H 0.847019 0.636333 1.039110 0.024 Uiso 1 1 calc R . . . .
C6 C 0.7461(2) 0.5457(3) 0.8824(3) 0.0166(6) Uani 1 1 d . . . . .
H6 H 0.764132 0.453631 0.908822 0.020 Uiso 1 1 calc R . . . .
C7 C 0.67053(19) 0.5710(3) 0.7664(2) 0.0154(6) Uani 1 1 d . . . . .
C8 C 0.5339(2) 0.3400(3) 0.7111(3) 0.0151(6) Uani 1 1 d . . . . .
C9 C 0.5152(2) 0.3902(3) 0.7985(3) 0.0173(6) Uani 1 1 d . . . . .
H9 H 0.544114 0.474764 0.836774 0.021 Uiso 1 1 calc R . . . .
C10 C 0.4546(2) 0.3181(3) 0.8303(3) 0.0211(7) Uani 1 1 d . . . . .
H10 H 0.442258 0.353516 0.889888 0.025 Uiso 1 1 calc R . . . .
C11 C 0.4124(2) 0.1952(3) 0.7753(3) 0.0224(7) Uani 1 1 d . . . . .
H11 H 0.370329 0.146452 0.796398 0.027 Uiso 1 1 calc R . . . .
C12 C 0.4313(2) 0.1431(3) 0.6895(3) 0.0238(7) Uani 1 1 d . . . . .
H12 H 0.403100 0.057678 0.652686 0.029 Uiso 1 1 calc R . . . .
C13 C 0.4911(2) 0.2149(3) 0.6571(3) 0.0198(6) Uani 1 1 d . . . . .
H13 H 0.503070 0.178832 0.597502 0.024 Uiso 1 1 calc R . . . .
C14 C 0.6884(2) 0.3293(3) 0.6482(2) 0.0156(6) Uani 1 1 d . . . . .
C15 C 0.7203(2) 0.3592(3) 0.5675(3) 0.0217(7) Uani 1 1 d . . . . .
H15 H 0.692281 0.434933 0.514955 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7924(3) 0.2790(4) 0.5634(3) 0.0255(7) Uani 1 1 d . . . . .
H16 H 0.813713 0.299842 0.508119 0.031 Uiso 1 1 calc R . . . .
C17 C 0.8334(2) 0.1689(3) 0.6397(3) 0.0254(7) Uani 1 1 d . . . . .
H17 H 0.883366 0.114718 0.637335 0.030 Uiso 1 1 calc R . . . .
C18 C 0.8020(2) 0.1372(3) 0.7198(3) 0.0262(7) Uani 1 1 d . . . . .
H18 H 0.829786 0.060752 0.771543 0.031 Uiso 1 1 calc R . . . .
C19 C 0.7296(2) 0.2174(3) 0.7241(3) 0.0207(6) Uani 1 1 d . . . . .
H19 H 0.708156 0.195779 0.779107 0.025 Uiso 1 1 calc R . . . .
O1 O 1.000000 0.1438(3) 1.000000 0.0321(8) Uani 1 2 d S T P . .
C20 C 1.0032(3) 0.3730(3) 0.9445(3) 0.0325(8) Uani 1 1 d . . . . .
H20A H 1.049737 0.444368 0.946950 0.039 Uiso 1 1 calc R . . . .
H20B H 0.937007 0.387011 0.873142 0.039 Uiso 1 1 calc R . . . .
C21 C 1.0425(3) 0.2304(4) 0.9475(3) 0.0319(8) Uani 1 1 d . . . . .
H21A H 1.022319 0.198763 0.866118 0.038 Uiso 1 1 calc R . . . .
H21B H 1.116115 0.229153 0.995579 0.038 Uiso 1 1 calc R . . . .


_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 2.2661(8) 2_656 ?
Fe1 P1 2.2661(8) . ?
Fe1 N1 1.872(3) . ?
Fe1 N1 1.872(3) 2_656 ?
P1 C7 1.806(3) . ?
P1 C8 1.820(3) . ?
P1 C14 1.818(3) . ?
N1 C1 1.467(4) . ?
N1 C2 1.381(4) . ?
C1 C1 1.515(6) 2_656 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.414(4) . ?
C2 C7 1.417(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C8 C9 1.394(4) . ?
C8 C13 1.397(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C19 1.392(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
O1 C21 1.434(4) . ?
O1 C21 1.434(4) 2_757 ?
C20 C20 1.495(7) 2_757 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.509(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
P1 Fe1 P1 106.65(4) . 2_656 ?
N1 Fe1 P1 84.14(8) . . ?
N1 Fe1 P1 84.14(8) 2_656 2_656 ?
N1 Fe1 P1 169.10(8) 2_656 . ?
N1 Fe1 P1 169.10(8) . 2_656 ?
N1 Fe1 N1 85.12(15) 2_656 . ?
C7 P1 Fe1 100.20(10) . . ?
C7 P1 C8 107.30(13) . . ?
C7 P1 C14 106.22(13) . . ?
C8 P1 Fe1 115.24(9) . . ?
C14 P1 Fe1 121.36(10) . . ?
C14 P1 C8 105.32(12) . . ?
C1 N1 Fe1 116.62(19) . . ?
C2 N1 Fe1 125.3(2) . . ?
C2 N1 C1 117.4(2) . . ?
N1 C1 C1 109.69(16) . 2_656 ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C1 C1 H1A 109.7 2_656 . ?
C1 C1 H1B 109.7 2_656 . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 124.6(3) . . ?
N1 C2 C7 117.9(2) . . ?
C3 C2 C7 117.5(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.5(3) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 P1 112.4(2) . . ?
C6 C7 P1 126.7(2) . . ?
C6 C7 C2 120.9(3) . . ?
C9 C8 P1 121.0(2) . . ?
C9 C8 C13 118.4(3) . . ?
C13 C8 P1 120.1(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 P1 118.1(2) . . ?
C19 C14 P1 122.6(2) . . ?
C19 C14 C15 119.2(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C21 O1 C21 108.1(3) 2_757 . ?
C20 C20 H20A 111.5 2_757 . ?
C20 C20 H20B 111.5 2_757 . ?
C20 C20 C21 101.3(2) 2_757 . ?
H20A C20 H20B 109.3 . . ?
C21 C20 H20A 111.5 . . ?
C21 C20 H20B 111.5 . . ?
O1 C21 C20 106.1(3) . . ?
O1 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.544(17)
2 0.456(17)
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, tetrahydrofuran'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_4-BH3
_database_code_depnum_ccdc_archive 'CCDC 1991221'
loop_
_audit_author_name
_audit_author_address
'Gillian P. Hatzis'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H38 B2 Fe N2 P2)'
_chemical_formula_sum            'C76 H76 B4 Fe2 N4 P4'
_chemical_formula_weight         1324.22
_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 0.0033 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'
P P 0.1023 0.0942 '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                   14.1841(8)
_cell_length_b                   14.9374(9)
_cell_length_c                   23.6074(14)
_cell_angle_alpha                104.204(2)
_cell_angle_beta                 92.996(2)
_cell_angle_gamma                105.812(2)
_cell_volume                     4627.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.362
_cell_measurement_theta_min      2.935
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0631 before and 0.0579 after correction. The Ratio of minimum to maximum transmission is 0.9053. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.063
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            149163
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine--focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15997
_reflns_number_total             18967
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.941
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         18967
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.080
_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)+(0.0953P)²+8.3228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B4-H4B
 1.15 with sigma of 0.02
 B2-H2D
 1.15 with sigma of 0.02
 B3-H3C
 1.15 with sigma of 0.02
 B2-H2E
 1.15 with sigma of 0.02
 B1-H1E
 1.15 with sigma of 0.02
 B3-H3B
 1.15 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C39(H39A,H39B), C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44),
  C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63),
  C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73),
 C74(H74), C75(H75), C76(H76)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.73191(3) 1.12977(3) 0.37839(2) 0.02833(12) Uani 1 1 d . . . . .
H1C H 0.807(3) 1.063(3) 0.3647(15) 0.030(9) Uiso 1 1 d . . . . .
H2C H 0.660(3) 1.193(3) 0.3955(17) 0.043(11) Uiso 1 1 d . . . . .
Fe2 Fe 0.67583(3) 1.35740(3) 0.79596(2) 0.02633(12) Uani 1 1 d . . . . .
H3A H 0.759(3) 1.454(3) 0.7985(18) 0.047(11) Uiso 1 1 d . . . . .
H4A H 0.604(2) 1.259(2) 0.7930(14) 0.025(8) Uiso 1 1 d . . . . .
P1 P 0.79588(6) 1.21913(6) 0.32256(4) 0.02839(18) Uani 1 1 d . . . . .
P2 P 0.82173(6) 1.19532(5) 0.46325(4) 0.02701(17) Uani 1 1 d . . . . .
P3 P 0.54992(6) 1.40699(6) 0.77996(3) 0.02670(17) Uani 1 1 d . . . . .
P4 P 0.71349(7) 1.40416(6) 0.89072(4) 0.03184(19) Uani 1 1 d . . . . .
N1 N 0.6577(2) 1.0319(2) 0.30497(15) 0.0393(7) Uani 1 1 d . . . . .
N2 N 0.6336(2) 1.0530(2) 0.41939(15) 0.0393(7) Uani 1 1 d . . . . .
N3 N 0.6863(2) 1.3356(2) 0.71003(12) 0.0314(6) Uani 1 1 d . . . . .
N4 N 0.7648(2) 1.2744(2) 0.79469(12) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.5627(3) 0.9719(3) 0.3175(2) 0.0517(11) Uani 1 1 d . . . . .
H1A H 0.543063 0.907425 0.288686 0.062 Uiso 1 1 calc R . . . .
H1B H 0.510290 1.002918 0.313031 0.062 Uiso 1 1 calc R . . . .
C2 C 0.5723(3) 0.9607(3) 0.3784(2) 0.0504(10) Uani 1 1 d . . . . .
H2A H 0.506074 0.941859 0.391157 0.060 Uiso 1 1 calc R . . . .
H2B H 0.603471 0.909056 0.379000 0.060 Uiso 1 1 calc R . . . .
C3 C 0.6716(3) 1.0448(2) 0.47455(18) 0.0402(8) Uani 1 1 d . . . . .
C4 C 0.6208(3) 0.9744(3) 0.5002(2) 0.0514(10) Uani 1 1 d . . . . .
H4 H 0.558947 0.930390 0.481235 0.062 Uiso 1 1 calc R . . . .
C5 C 0.6613(3) 0.9689(3) 0.5542(2) 0.0590(12) Uani 1 1 d . . . . .
H5 H 0.626828 0.920384 0.571502 0.071 Uiso 1 1 calc R . . . .
C6 C 0.7503(3) 1.0327(3) 0.5825(2) 0.0503(10) Uani 1 1 d . . . . .
H6 H 0.777268 1.028339 0.619039 0.060 Uiso 1 1 calc R . . . .
C7 C 0.8001(3) 1.1034(3) 0.55734(17) 0.0427(8) Uani 1 1 d . . . . .
H7 H 0.861021 1.148348 0.577105 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7621(2) 1.1093(2) 0.50359(16) 0.0345(7) Uani 1 1 d . . . . .
C9 C 0.9509(2) 1.1960(2) 0.46922(14) 0.0282(6) Uani 1 1 d . . . . .
C10 C 0.9728(3) 1.1097(3) 0.46477(17) 0.0391(8) Uani 1 1 d . . . . .
H10 H 0.921442 1.052341 0.462738 0.047 Uiso 1 1 calc R . . . .
C11 C 1.0703(3) 1.1070(3) 0.4633(2) 0.0515(10) Uani 1 1 d . . . . .
H11 H 1.084904 1.047518 0.459217 0.062 Uiso 1 1 calc R . . . .
C12 C 1.1447(3) 1.1894(3) 0.4676(2) 0.0513(10) Uani 1 1 d . . . . .
H12 H 1.211193 1.187593 0.467703 0.062 Uiso 1 1 calc R . . . .
C13 C 1.1234(3) 1.2759(3) 0.47174(18) 0.0465(9) Uani 1 1 d . . . . .
H13 H 1.175189 1.332916 0.473950 0.056 Uiso 1 1 calc R . . . .
C14 C 1.0271(2) 1.2796(2) 0.47272(16) 0.0351(7) Uani 1 1 d . . . . .
H14 H 1.012933 1.339066 0.475784 0.042 Uiso 1 1 calc R . . . .
C15 C 0.8278(3) 1.3135(2) 0.51240(15) 0.0321(7) Uani 1 1 d . . . . .
C16 C 0.7740(3) 1.3688(2) 0.49479(17) 0.0377(8) Uani 1 1 d . . . . .
H16 H 0.735382 1.346222 0.457196 0.045 Uiso 1 1 calc R . . . .
C17 C 0.7765(3) 1.4582(3) 0.53243(19) 0.0477(9) Uani 1 1 d . . . . .
H17 H 0.740956 1.496883 0.519933 0.057 Uiso 1 1 calc R . . . .
C18 C 0.8302(3) 1.4900(3) 0.5873(2) 0.0561(11) Uani 1 1 d . . . . .
H18 H 0.829680 1.549607 0.613090 0.067 Uiso 1 1 calc R . . . .
C19 C 0.8851(3) 1.4359(3) 0.60542(18) 0.0491(10) Uani 1 1 d . . . . .
H19 H 0.923530 1.459121 0.643071 0.059 Uiso 1 1 calc R . . . .
C20 C 0.8836(3) 1.3478(3) 0.56826(15) 0.0383(8) Uani 1 1 d . . . . .
H20 H 0.920667 1.310339 0.580722 0.046 Uiso 1 1 calc R . . . .
C21 C 0.6497(3) 1.0655(3) 0.25335(18) 0.0445(9) Uani 1 1 d . . . . .
C22 C 0.5834(3) 1.0105(3) 0.2039(2) 0.0623(13) Uani 1 1 d . . . . .
H22 H 0.539906 0.949532 0.203720 0.075 Uiso 1 1 calc R . . . .
C23 C 0.5810(4) 1.0450(4) 0.1549(2) 0.0750(16) Uani 1 1 d . . . . .
H23 H 0.535300 1.007033 0.121057 0.090 Uiso 1 1 calc R . . . .
C24 C 0.6444(4) 1.1347(4) 0.1537(2) 0.0643(13) Uani 1 1 d . . . . .
H24 H 0.641900 1.157967 0.119825 0.077 Uiso 1 1 calc R . . . .
C25 C 0.7105(3) 1.1880(3) 0.20329(17) 0.0521(10) Uani 1 1 d . . . . .
H25 H 0.754640 1.248582 0.203194 0.063 Uiso 1 1 calc R . . . .
C26 C 0.7140(3) 1.1552(3) 0.25325(15) 0.0375(8) Uani 1 1 d . . . . .
C27 C 0.7831(2) 1.3408(2) 0.33996(14) 0.0311(7) Uani 1 1 d . . . . .
C28 C 0.6916(3) 1.3549(3) 0.32900(17) 0.0406(8) Uani 1 1 d . . . . .
H28 H 0.637432 1.301874 0.307771 0.049 Uiso 1 1 calc R . . . .
C29 C 0.6788(3) 1.4457(3) 0.3488(2) 0.0524(10) Uani 1 1 d . . . . .
H29 H 0.616418 1.455059 0.340543 0.063 Uiso 1 1 calc R . . . .
C30 C 0.7572(3) 1.5227(3) 0.3805(2) 0.0542(10) Uani 1 1 d . . . . .
H30 H 0.748051 1.584635 0.394651 0.065 Uiso 1 1 calc R . . . .
C31 C 0.8481(3) 1.5102(3) 0.39188(19) 0.0467(9) Uani 1 1 d . . . . .
H31 H 0.901855 1.563571 0.413305 0.056 Uiso 1 1 calc R . . . .
C32 C 0.8613(3) 1.4191(2) 0.37183(16) 0.0385(8) Uani 1 1 d . . . . .
H32 H 0.923964 1.410398 0.379969 0.046 Uiso 1 1 calc R . . . .
C33 C 0.9215(3) 1.2392(2) 0.30210(14) 0.0335(7) Uani 1 1 d . . . . .
C34 C 0.9584(3) 1.3038(3) 0.26825(18) 0.0448(9) Uani 1 1 d . . . . .
H34 H 0.916880 1.336770 0.254900 0.054 Uiso 1 1 calc R . . . .
C35 C 1.0525(3) 1.3198(3) 0.25440(19) 0.0539(10) Uani 1 1 d . . . . .
H35 H 1.077047 1.364654 0.232426 0.065 Uiso 1 1 calc R . . . .
C36 C 1.1129(3) 1.2692(4) 0.2729(2) 0.0601(12) Uani 1 1 d . . . . .
H36 H 1.178136 1.278906 0.262769 0.072 Uiso 1 1 calc R . . . .
C37 C 1.0779(3) 1.2055(4) 0.3058(2) 0.0558(11) Uani 1 1 d . . . . .
H37 H 1.119198 1.171731 0.318382 0.067 Uiso 1 1 calc R . . . .
C38 C 0.9827(3) 1.1906(3) 0.32039(16) 0.0401(8) Uani 1 1 d . . . . .
H38 H 0.959100 1.146784 0.343167 0.048 Uiso 1 1 calc R . . . .
C39 C 0.8050(3) 1.2565(3) 0.73787(16) 0.0401(8) Uani 1 1 d . . . . .
H39A H 0.818348 1.193177 0.729271 0.048 Uiso 1 1 calc R . . . .
H39B H 0.868131 1.307086 0.740443 0.048 Uiso 1 1 calc R . . . .
C40 C 0.7323(3) 1.2571(3) 0.68838(16) 0.0387(8) Uani 1 1 d . . . . .
H40A H 0.767168 1.268047 0.654313 0.046 Uiso 1 1 calc R . . . .
H40B H 0.680561 1.193947 0.675400 0.046 Uiso 1 1 calc R . . . .
C41 C 0.5988(2) 1.3281(2) 0.67292(13) 0.0292(6) Uani 1 1 d . . . . .
C42 C 0.5881(3) 1.2910(2) 0.61198(15) 0.0370(7) Uani 1 1 d . . . . .
H42 H 0.639496 1.270326 0.593694 0.044 Uiso 1 1 calc R . . . .
C43 C 0.5023(3) 1.2844(3) 0.57802(15) 0.0427(8) Uani 1 1 d . . . . .
H43 H 0.495071 1.258844 0.536477 0.051 Uiso 1 1 calc R . . . .
C44 C 0.4272(3) 1.3148(3) 0.60429(16) 0.0452(9) Uani 1 1 d . . . . .
H44 H 0.368342 1.309442 0.580907 0.054 Uiso 1 1 calc R . . . .
C45 C 0.4384(3) 1.3530(3) 0.66483(16) 0.0396(8) Uani 1 1 d . . . . .
H45 H 0.387112 1.374375 0.682706 0.048 Uiso 1 1 calc R . . . .
C46 C 0.5229(2) 1.3604(2) 0.69943(13) 0.0294(6) Uani 1 1 d . . . . .
C47 C 0.4365(2) 1.3552(2) 0.80800(14) 0.0315(7) Uani 1 1 d . . . . .
C48 C 0.3794(3) 1.2605(3) 0.78175(17) 0.0420(8) Uani 1 1 d . . . . .
H48 H 0.395470 1.224897 0.746330 0.050 Uiso 1 1 calc R . . . .
C49 C 0.2984(3) 1.2174(3) 0.8072(2) 0.0569(12) Uani 1 1 d . . . . .
H49 H 0.259605 1.152779 0.788948 0.068 Uiso 1 1 calc R . . . .
C50 C 0.2746(3) 1.2680(3) 0.8584(2) 0.0593(12) Uani 1 1 d . . . . .
H50 H 0.219247 1.238638 0.875442 0.071 Uiso 1 1 calc R . . . .
C51 C 0.3309(3) 1.3613(3) 0.88494(18) 0.0515(10) Uani 1 1 d . . . . .
H51 H 0.314519 1.396061 0.920573 0.062 Uiso 1 1 calc R . . . .
C52 C 0.4116(3) 1.4055(3) 0.86030(16) 0.0404(8) Uani 1 1 d . . . . .
H52 H 0.449880 1.470156 0.879091 0.048 Uiso 1 1 calc R . . . .
C53 C 0.5522(3) 1.5344(2) 0.79564(14) 0.0326(7) Uani 1 1 d . . . . .
C54 C 0.4655(3) 1.5593(3) 0.78668(16) 0.0414(8) Uani 1 1 d . . . . .
H54 H 0.405261 1.509972 0.770489 0.050 Uiso 1 1 calc R . . . .
C55 C 0.4668(3) 1.6553(3) 0.80126(17) 0.0484(9) Uani 1 1 d . . . . .
H55 H 0.407492 1.671318 0.794850 0.058 Uiso 1 1 calc R . . . .
C56 C 0.5528(4) 1.7273(3) 0.82486(18) 0.0516(10) Uani 1 1 d . . . . .
H56 H 0.553193 1.793043 0.835383 0.062 Uiso 1 1 calc R . . . .
C57 C 0.6406(3) 1.7031(3) 0.83333(18) 0.0507(10) Uani 1 1 d . . . . .
H57 H 0.700670 1.752783 0.849094 0.061 Uiso 1 1 calc R . . . .
C58 C 0.6400(3) 1.6074(3) 0.81887(16) 0.0397(8) Uani 1 1 d . . . . .
H58 H 0.699539 1.591517 0.824800 0.048 Uiso 1 1 calc R . . . .
C59 C 0.8359(2) 1.2996(3) 0.84614(16) 0.0358(7) Uani 1 1 d . . . . .
C60 C 0.9167(3) 1.2634(3) 0.8458(2) 0.0484(9) Uani 1 1 d . . . . .
H60 H 0.926521 1.221321 0.810799 0.058 Uiso 1 1 calc R . . . .
C61 C 0.9834(3) 1.2888(4) 0.8969(2) 0.0618(12) Uani 1 1 d . . . . .
H61 H 1.039147 1.265092 0.896298 0.074 Uiso 1 1 calc R . . . .
C62 C 0.9681(3) 1.3488(4) 0.9486(2) 0.0624(12) Uani 1 1 d . . . . .
H62 H 1.012394 1.364619 0.983624 0.075 Uiso 1 1 calc R . . . .
C63 C 0.8879(3) 1.3854(3) 0.94882(19) 0.0520(10) Uani 1 1 d . . . . .
H63 H 0.878371 1.427510 0.983901 0.062 Uiso 1 1 calc R . . . .
C64 C 0.8213(3) 1.3608(2) 0.89787(15) 0.0357(7) Uani 1 1 d . . . . .
C65 C 0.6368(3) 1.3601(3) 0.94380(16) 0.0409(8) Uani 1 1 d . . . . .
C66 C 0.5476(3) 1.2890(3) 0.92355(18) 0.0466(9) Uani 1 1 d . . . . .
H66 H 0.525534 1.266461 0.882471 0.056 Uiso 1 1 calc R . . . .
C67 C 0.4900(4) 1.2499(4) 0.9623(2) 0.0621(12) Uani 1 1 d . . . . .
H67 H 0.430094 1.199450 0.947587 0.075 Uiso 1 1 calc R . . . .
C68 C 0.5197(5) 1.2846(4) 1.0223(2) 0.0725(15) Uani 1 1 d . . . . .
H68 H 0.478940 1.259939 1.048952 0.087 Uiso 1 1 calc R . . . .
C69 C 0.6066(4) 1.3534(4) 1.0428(2) 0.0676(14) Uani 1 1 d . . . . .
H69 H 0.627872 1.375461 1.083985 0.081 Uiso 1 1 calc R . . . .
C70 C 0.6658(4) 1.3927(3) 1.00432(18) 0.0554(11) Uani 1 1 d . . . . .
H70 H 0.726300 1.442038 1.019562 0.066 Uiso 1 1 calc R . . . .
C71 C 0.7622(3) 1.5347(3) 0.92484(15) 0.0393(8) Uani 1 1 d . . . . .
C72 C 0.7071(4) 1.5857(3) 0.95810(17) 0.0523(10) Uani 1 1 d . . . . .
H72 H 0.645719 1.552626 0.968164 0.063 Uiso 1 1 calc R . . . .
C73 C 0.7427(4) 1.6874(3) 0.9770(2) 0.0665(13) Uani 1 1 d . . . . .
H73 H 0.705040 1.722335 1.000327 0.080 Uiso 1 1 calc R . . . .
C74 C 0.8293(4) 1.7364(3) 0.9626(2) 0.0657(13) Uani 1 1 d . . . . .
H74 H 0.852412 1.804960 0.975748 0.079 Uiso 1 1 calc R . . . .
C75 C 0.8842(4) 1.6844(3) 0.9281(2) 0.0624(12) Uani 1 1 d . . . . .
H75 H 0.945157 1.717538 0.917658 0.075 Uiso 1 1 calc R . . . .
C76 C 0.8499(3) 1.5849(3) 0.90941(18) 0.0475(9) Uani 1 1 d . . . . .
H76 H 0.887044 1.550235 0.885472 0.057 Uiso 1 1 calc R . . . .
B1 B 0.7499(3) 0.9997(3) 0.3158(2) 0.0393(9) Uani 1 1 d D . . . .
H1D H 0.746(3) 0.928(3) 0.3276(18) 0.045(11) Uiso 1 1 d . . . . .
H1E H 0.813(3) 1.016(4) 0.2885(19) 0.071(15) Uiso 1 1 d D . . . .
B2 B 0.5984(3) 1.1427(3) 0.4206(2) 0.0413(10) Uani 1 1 d D . . . .
H2D H 0.522(2) 1.127(4) 0.398(2) 0.077(16) Uiso 1 1 d D . . . .
H2E H 0.594(3) 1.196(2) 0.4643(11) 0.037(10) Uiso 1 1 d D . . . .
B3 B 0.7570(3) 1.4378(3) 0.73757(16) 0.0333(8) Uani 1 1 d D . . . .
H3B H 0.728(3) 1.495(3) 0.7231(19) 0.058(13) Uiso 1 1 d D . . . .
H3C H 0.8387(19) 1.437(4) 0.735(2) 0.087(17) Uiso 1 1 d D . . . .
B4 B 0.6622(3) 1.2054(3) 0.79650(19) 0.0351(8) Uani 1 1 d D . . . .
H4B H 0.656(3) 1.184(2) 0.8393(11) 0.031(9) Uiso 1 1 d D . . . .
H4C H 0.639(2) 1.144(2) 0.7560(15) 0.024(8) 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 H1C 1.64(3) . ?
Fe1 H2C 1.57(4) . ?
Fe1 P1 2.1610(10) . ?
Fe1 P2 2.1648(10) . ?
Fe1 N1 1.994(3) . ?
Fe1 N2 2.003(3) . ?
Fe1 B1 2.218(4) . ?
Fe1 B2 2.218(4) . ?
Fe2 H3A 1.59(4) . ?
Fe2 H4A 1.53(3) . ?
Fe2 P3 2.1607(9) . ?
Fe2 P4 2.1640(9) . ?
Fe2 N3 1.994(3) . ?
Fe2 N4 1.992(3) . ?
Fe2 B3 2.212(4) . ?
Fe2 B4 2.229(4) . ?
P1 C26 1.835(3) . ?
P1 C27 1.823(3) . ?
P1 C33 1.835(3) . ?
P2 C8 1.835(3) . ?
P2 C9 1.827(3) . ?
P2 C15 1.836(3) . ?
P3 C46 1.837(3) . ?
P3 C47 1.818(3) . ?
P3 C53 1.839(3) . ?
P4 C64 1.832(4) . ?
P4 C65 1.829(4) . ?
P4 C71 1.834(4) . ?
N1 C1 1.490(5) . ?
N1 C21 1.438(5) . ?
N1 B1 1.540(5) . ?
N2 C2 1.482(5) . ?
N2 C3 1.429(5) . ?
N2 B2 1.546(5) . ?
N3 C40 1.489(4) . ?
N3 C41 1.444(4) . ?
N3 B3 1.541(5) . ?
N4 C39 1.477(5) . ?
N4 C59 1.441(4) . ?
N4 B4 1.547(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.493(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.392(5) . ?
C3 C8 1.398(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(5) . ?
C9 C10 1.389(5) . ?
C9 C14 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(5) . ?
C15 C20 1.402(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(5) . ?
C21 C26 1.401(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(6) . ?
C27 C28 1.392(5) . ?
C27 C32 1.392(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(5) . ?
C33 C38 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.393(4) . ?
C41 C46 1.410(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C47 C48 1.391(5) . ?
C47 C52 1.396(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.398(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.398(5) . ?
C53 C58 1.391(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.405(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(5) . ?
C59 C64 1.397(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.396(5) . ?
C65 C66 1.383(6) . ?
C65 C70 1.391(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.387(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.346(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.395(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.379(6) . ?
C71 C76 1.384(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.409(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.356(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.400(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.378(6) . ?
C76 H76 0.9500 . ?
B1 H1C 1.35(4) . ?
B1 H1D 1.15(4) . ?
B1 H1E 1.140(19) . ?
B2 H2C 1.27(4) . ?
B2 H2D 1.124(19) . ?
B2 H2E 1.152(18) . ?
B3 H3A 1.40(4) . ?
B3 H3B 1.157(19) . ?
B3 H3C 1.164(19) . ?
B4 H4A 1.31(3) . ?
B4 H4B 1.135(18) . ?
B4 H4C 1.11(3) . ?

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
H1C Fe1 H2C 176.4(19) . . ?
P1 Fe1 H1C 93.5(12) . . ?
P1 Fe1 H2C 89.5(15) . . ?
P1 Fe1 P2 105.24(3) . . ?
P1 Fe1 B1 91.01(13) . . ?
P1 Fe1 B2 122.51(12) . . ?
P2 Fe1 H1C 85.7(12) . . ?
P2 Fe1 H2C 91.7(14) . . ?
P2 Fe1 B1 122.06(11) . . ?
P2 Fe1 B2 89.86(13) . . ?
N1 Fe1 H1C 79.8(12) . . ?
N1 Fe1 H2C 102.3(15) . . ?
N1 Fe1 P1 86.99(10) . . ?
N1 Fe1 P2 161.58(10) . . ?
N1 Fe1 N2 84.70(13) . . ?
N1 Fe1 B1 42.48(13) . . ?
N1 Fe1 B2 95.12(15) . . ?
N2 Fe1 H1C 100.9(12) . . ?
N2 Fe1 H2C 76.5(15) . . ?
N2 Fe1 P1 161.76(10) . . ?
N2 Fe1 P2 87.06(10) . . ?
N2 Fe1 B1 93.75(15) . . ?
N2 Fe1 B2 42.60(14) . . ?
B1 Fe1 H1C 37.3(12) . . ?
B1 Fe1 H2C 144.7(15) . . ?
B2 Fe1 H1C 143.5(12) . . ?
B2 Fe1 H2C 33.9(14) . . ?
B2 Fe1 B1 127.00(16) . . ?
H3A Fe2 H4A 173.9(19) . . ?
P3 Fe2 H3A 97.7(15) . . ?
P3 Fe2 H4A 88.3(13) . . ?
P3 Fe2 P4 104.52(4) . . ?
P3 Fe2 B3 90.46(11) . . ?
P3 Fe2 B4 122.99(10) . . ?
P4 Fe2 H3A 83.3(15) . . ?
P4 Fe2 H4A 96.6(12) . . ?
P4 Fe2 B3 122.08(10) . . ?
P4 Fe2 B4 90.32(11) . . ?
N3 Fe2 H3A 81.3(15) . . ?
N3 Fe2 H4A 97.6(12) . . ?
N3 Fe2 P3 87.04(8) . . ?
N3 Fe2 P4 161.89(9) . . ?
N3 Fe2 B3 42.57(12) . . ?
N3 Fe2 B4 95.02(14) . . ?
N4 Fe2 H3A 96.6(15) . . ?
N4 Fe2 H4A 77.3(12) . . ?
N4 Fe2 P3 162.54(9) . . ?
N4 Fe2 P4 87.07(9) . . ?
N4 Fe2 N3 85.24(11) . . ?
N4 Fe2 B3 94.38(14) . . ?
N4 Fe2 B4 42.53(12) . . ?
B3 Fe2 H3A 38.9(15) . . ?
B3 Fe2 H4A 140.2(12) . . ?
B3 Fe2 B4 127.17(15) . . ?
B4 Fe2 H3A 139.0(15) . . ?
B4 Fe2 H4A 34.9(12) . . ?
C26 P1 Fe1 100.35(13) . . ?
C26 P1 C33 105.07(16) . . ?
C27 P1 Fe1 116.49(11) . . ?
C27 P1 C26 104.42(16) . . ?
C27 P1 C33 102.11(15) . . ?
C33 P1 Fe1 126.01(12) . . ?
C8 P2 Fe1 99.73(12) . . ?
C8 P2 C15 103.71(15) . . ?
C9 P2 Fe1 118.61(10) . . ?
C9 P2 C8 104.32(15) . . ?
C9 P2 C15 102.36(15) . . ?
C15 P2 Fe1 125.24(12) . . ?
C46 P3 Fe2 100.49(11) . . ?
C46 P3 C53 104.98(15) . . ?
C47 P3 Fe2 117.86(11) . . ?
C47 P3 C46 105.35(15) . . ?
C47 P3 C53 101.14(15) . . ?
C53 P3 Fe2 124.97(12) . . ?
C64 P4 Fe2 100.01(12) . . ?
C64 P4 C71 103.53(17) . . ?
C65 P4 Fe2 125.61(13) . . ?
C65 P4 C64 103.94(17) . . ?
C65 P4 C71 103.66(17) . . ?
C71 P4 Fe2 117.06(12) . . ?
C1 N1 Fe1 110.5(3) . . ?
C1 N1 B1 116.5(3) . . ?
C21 N1 Fe1 116.8(2) . . ?
C21 N1 C1 114.5(3) . . ?
C21 N1 B1 116.4(3) . . ?
B1 N1 Fe1 76.55(19) . . ?
C2 N2 Fe1 111.5(3) . . ?
C2 N2 B2 116.2(3) . . ?
C3 N2 Fe1 115.5(2) . . ?
C3 N2 C2 114.8(3) . . ?
C3 N2 B2 117.0(3) . . ?
B2 N2 Fe1 76.14(19) . . ?
C40 N3 Fe2 111.1(2) . . ?
C40 N3 B3 116.8(3) . . ?
C41 N3 Fe2 116.2(2) . . ?
C41 N3 C40 114.1(3) . . ?
C41 N3 B3 116.8(3) . . ?
B3 N3 Fe2 76.30(18) . . ?
C39 N4 Fe2 111.0(2) . . ?
C39 N4 B4 115.9(3) . . ?
C59 N4 Fe2 116.4(2) . . ?
C59 N4 C39 115.1(3) . . ?
C59 N4 B4 116.0(3) . . ?
B4 N4 Fe2 76.94(19) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 109.8(3) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 N2 121.7(4) . . ?
C4 C3 C8 119.1(4) . . ?
C8 C3 N2 119.2(3) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 P2 114.0(3) . . ?
C7 C8 P2 125.7(3) . . ?
C7 C8 C3 120.3(3) . . ?
C10 C9 P2 119.2(2) . . ?
C10 C9 C14 119.3(3) . . ?
C14 C9 P2 121.3(2) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P2 119.5(3) . . ?
C16 C15 C20 119.1(3) . . ?
C20 C15 P2 121.4(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 N1 121.9(4) . . ?
C22 C21 C26 120.0(4) . . ?
C26 C21 N1 118.1(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.5(5) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 P1 114.3(3) . . ?
C25 C26 P1 126.3(3) . . ?
C25 C26 C21 119.4(3) . . ?
C28 C27 P1 120.4(3) . . ?
C32 C27 P1 120.1(3) . . ?
C32 C27 C28 118.9(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.5(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 P1 121.6(3) . . ?
C38 C33 P1 119.8(3) . . ?
C38 C33 C34 118.6(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 C40 110.6(3) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
N3 C40 C39 109.1(3) . . ?
N3 C40 H40A 109.9 . . ?
N3 C40 H40B 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 N3 121.8(3) . . ?
C42 C41 C46 119.5(3) . . ?
C46 C41 N3 118.7(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 P3 113.4(2) . . ?
C45 C46 P3 127.1(3) . . ?
C45 C46 C41 119.5(3) . . ?
C48 C47 P3 120.5(3) . . ?
C48 C47 C52 118.5(3) . . ?
C52 C47 P3 120.5(3) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(4) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C54 C53 P3 120.7(3) . . ?
C58 C53 P3 120.1(3) . . ?
C58 C53 C54 119.2(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(4) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.3(4) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(4) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0(4) . . ?
C57 C58 H58 120.0 . . ?
C60 C59 N4 122.0(3) . . ?
C60 C59 C64 119.7(3) . . ?
C64 C59 N4 118.2(3) . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(4) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.1(4) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(4) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.5(4) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 P4 114.5(3) . . ?
C63 C64 P4 125.8(3) . . ?
C63 C64 C59 119.7(3) . . ?
C66 C65 P4 119.4(3) . . ?
C66 C65 C70 117.9(4) . . ?
C70 C65 P4 122.8(3) . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.0(4) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0(5) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.8(4) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.8(5) . . ?
C70 C69 H69 119.6 . . ?
C65 C70 C69 120.5(5) . . ?
C65 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C72 C71 P4 121.7(3) . . ?
C72 C71 C76 119.1(4) . . ?
C76 C71 P4 118.5(3) . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.3(4) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 121.5(5) . . ?
C74 C73 H73 119.2 . . ?
C73 C74 H74 120.6 . . ?
C73 C74 C75 118.9(4) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 119.9(5) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 119.4 . . ?
C75 C76 C71 121.2(4) . . ?
C75 C76 H76 119.4 . . ?
Fe1 B1 H1C 47.4(15) . . ?
Fe1 B1 H1D 124(2) . . ?
Fe1 B1 H1E 114(3) . . ?
H1C B1 H1D 99(3) . . ?
H1C B1 H1E 91(3) . . ?
N1 B1 Fe1 60.97(17) . . ?
N1 B1 H1C 108.3(15) . . ?
N1 B1 H1D 123(2) . . ?
N1 B1 H1E 119(3) . . ?
H1D B1 H1E 109(3) . . ?
Fe1 B2 H2C 43.8(18) . . ?
Fe1 B2 H2D 127(3) . . ?
Fe1 B2 H2E 128.1(19) . . ?
H2C B2 H2D 110(3) . . ?
H2C B2 H2E 105(3) . . ?
N2 B2 Fe1 61.25(17) . . ?
N2 B2 H2C 105.1(18) . . ?
N2 B2 H2D 116(3) . . ?
N2 B2 H2E 121.6(19) . . ?
H2D B2 H2E 99(3) . . ?
Fe2 B3 H3A 45.5(17) . . ?
Fe2 B3 H3B 120(2) . . ?
Fe2 B3 H3C 116(3) . . ?
H3A B3 H3B 109(3) . . ?
H3A B3 H3C 97(3) . . ?
N3 B3 Fe2 61.13(16) . . ?
N3 B3 H3A 106.3(17) . . ?
N3 B3 H3B 111(2) . . ?
N3 B3 H3C 110(3) . . ?
H3B B3 H3C 121(4) . . ?
Fe2 B4 H4A 42.1(15) . . ?
Fe2 B4 H4B 120.1(18) . . ?
Fe2 B4 H4C 122.8(17) . . ?
H4A B4 H4B 109(2) . . ?
H4A B4 H4C 105(2) . . ?
N4 B4 Fe2 60.53(17) . . ?
N4 B4 H4A 102.4(15) . . ?
N4 B4 H4B 113.0(18) . . ?
N4 B4 H4C 111.2(17) . . ?
H4B B4 H4C 115(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.365 -0.598 -0.347 1752.7 206.7 ?
2 0.000 0.500 0.500 13.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT094_4-BH3               
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 

RESPONSE: The largest residual peaks could not be modeled
			as disordered phenyl rings and there is no
			ambiguity in the solution so this was ignored.
;
_vrf_PLAT910_4-BH3               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).

RESPONSE: The missing data at low theta values is due to the 
			large shadow of the beamstop.
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, tetrahydrofuran'
_chemical_properties_physical    Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1991220'
loop_
_audit_author_name
_audit_author_address
'Gillian P. Hatzis'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H58 B2 Fe N2 O4 P2'
_chemical_formula_sum            'C50 H58 B2 Fe N2 O4 P2'
_chemical_formula_weight         890.39
_chemical_melting_point          ?

_vrf_PLAT230_4                   
;
PROBLEM: Hirshfeld Test Diff for C9 --C10

RESPONSE: The assignment of these two carbon atoms in a phenyl ring is 
			unambiguous so this was ignored.
;
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7019(8)
_cell_length_b                   14.3131(10)
_cell_length_c                   19.1169(14)
_cell_angle_alpha                83.392(2)
_cell_angle_beta                 73.967(2)
_cell_angle_gamma                72.760(2)
_cell_volume                     2937.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    200
_cell_measurement_theta_max      24.085
_cell_measurement_theta_min      2.219
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0632 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.9157. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.215
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            82284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         1.109
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II Mo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8936
_reflns_number_total             12080
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         12080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1036P)²+2.3883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17718(4) 0.71325(3) 0.76487(2) 0.02456(13) Uani 1 1 d . . . . .
H1 H 0.131(2) 0.740(2) 0.6960(15) 0.020(7) Uiso 1 1 d . . . . .
H2 H 0.217(2) 0.6811(18) 0.8319(14) 0.010(6) Uiso 1 1 d . . . . .
P1 P 0.36886(7) 0.64561(6) 0.70783(4) 0.02706(18) Uani 1 1 d . . . . .
P2 P 0.16205(7) 0.86658(5) 0.77795(4) 0.02839(18) Uani 1 1 d . . . . .
O1 O -0.00384(19) 0.68149(16) 0.66589(11) 0.0342(5) Uani 1 1 d . . . . .
O2 O 0.20639(19) 0.62441(16) 0.61015(11) 0.0343(5) Uani 1 1 d . . . . .
O3 O 0.0966(2) 0.61473(15) 0.93123(11) 0.0325(5) Uani 1 1 d . . . . .
O4 O 0.09362(19) 0.77711(14) 0.93333(10) 0.0308(5) Uani 1 1 d . . . . .
N1 N 0.1441(2) 0.59039(17) 0.74473(13) 0.0278(5) Uani 1 1 d . . . . .
N2 N 0.0113(2) 0.73793(17) 0.83636(13) 0.0273(5) Uani 1 1 d . . . . .
C1 C 0.0347(3) 0.5729(2) 0.79952(16) 0.0309(6) Uani 1 1 d . . . . .
H1A H 0.061457 0.531275 0.840382 0.037 Uiso 1 1 calc R . . . .
H1B H -0.006778 0.537700 0.777192 0.037 Uiso 1 1 calc R . . . .
C2 C -0.0555(3) 0.6689(2) 0.82815(16) 0.0311(6) Uani 1 1 d . . . . .
H2A H -0.107789 0.697928 0.794035 0.037 Uiso 1 1 calc R . . . .
H2B H -0.110274 0.656793 0.875881 0.037 Uiso 1 1 calc R . . . .
C3 C 0.2475(3) 0.5056(2) 0.72921(15) 0.0299(6) Uani 1 1 d . . . . .
C4 C 0.2341(3) 0.4109(2) 0.73579(18) 0.0373(7) Uani 1 1 d . . . . .
H4 H 0.153950 0.401091 0.751660 0.045 Uiso 1 1 calc R . . . .
C5 C 0.3375(4) 0.3317(2) 0.71918(19) 0.0435(8) Uani 1 1 d . . . . .
H5 H 0.327709 0.267512 0.723584 0.052 Uiso 1 1 calc R . . . .
C6 C 0.4552(3) 0.3444(3) 0.6962(2) 0.0452(8) Uani 1 1 d . . . . .
H6 H 0.525569 0.289376 0.684440 0.054 Uiso 1 1 calc R . . . .
C7 C 0.4696(3) 0.4382(2) 0.69043(17) 0.0365(7) Uani 1 1 d . . . . .
H7 H 0.550262 0.447138 0.675925 0.044 Uiso 1 1 calc R . . . .
C8 C 0.3669(3) 0.5189(2) 0.70575(15) 0.0295(6) Uani 1 1 d . . . . .
C9 C 0.4395(3) 0.6807(2) 0.61485(16) 0.0314(6) Uani 1 1 d . . . . .
C10 C 0.4925(3) 0.6159(3) 0.55745(19) 0.0433(8) Uani 1 1 d . . . . .
H10 H 0.492457 0.549188 0.566063 0.052 Uiso 1 1 calc R . . . .
C11 C 0.5441(4) 0.6479(3) 0.4893(2) 0.0516(9) Uani 1 1 d . . . . .
H11 H 0.580092 0.603050 0.451022 0.062 Uiso 1 1 calc R . . . .
C12 C 0.5445(4) 0.7439(3) 0.4755(2) 0.0589(11) Uani 1 1 d . . . . .
H12 H 0.580156 0.765468 0.427757 0.071 Uiso 1 1 calc R . . . .
C13 C 0.4933(4) 0.8089(3) 0.5306(2) 0.0580(11) Uani 1 1 d . . . . .
H13 H 0.494312 0.875304 0.521295 0.070 Uiso 1 1 calc R . . . .
C14 C 0.4403(3) 0.7774(3) 0.59980(19) 0.0436(8) Uani 1 1 d . . . . .
H14 H 0.403866 0.822959 0.637605 0.052 Uiso 1 1 calc R . . . .
C15 C 0.4940(3) 0.6290(2) 0.75277(16) 0.0306(6) Uani 1 1 d . . . . .
C16 C 0.4792(3) 0.5853(2) 0.82227(18) 0.0373(7) Uani 1 1 d . . . . .
H16 H 0.407808 0.563225 0.843664 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5672(3) 0.5737(3) 0.86054(19) 0.0444(8) Uani 1 1 d . . . . .
H17 H 0.556524 0.543780 0.908034 0.053 Uiso 1 1 calc R . . . .
C18 C 0.6710(3) 0.6060(3) 0.8290(2) 0.0517(9) Uani 1 1 d . . . . .
H18 H 0.731047 0.599279 0.855442 0.062 Uiso 1 1 calc R . . . .
C19 C 0.6877(3) 0.6473(3) 0.7605(2) 0.0491(9) Uani 1 1 d . . . . .
H19 H 0.759662 0.668701 0.739410 0.059 Uiso 1 1 calc R . . . .
C20 C 0.6004(3) 0.6584(3) 0.72104(19) 0.0395(7) Uani 1 1 d . . . . .
H20 H 0.613443 0.685913 0.672817 0.047 Uiso 1 1 calc R . . . .
C21 C -0.0631(3) 0.8377(2) 0.84380(16) 0.0311(6) Uani 1 1 d . . . . .
C22 C -0.1900(3) 0.8641(3) 0.87370(18) 0.0390(7) Uani 1 1 d . . . . .
H22 H -0.231099 0.814430 0.889932 0.047 Uiso 1 1 calc R . . . .
C23 C -0.2573(3) 0.9606(3) 0.8803(2) 0.0457(8) Uani 1 1 d . . . . .
H23 H -0.344234 0.977215 0.900746 0.055 Uiso 1 1 calc R . . . .
C24 C -0.1984(3) 1.0338(3) 0.8571(2) 0.0463(8) Uani 1 1 d . . . . .
H24 H -0.244724 1.100584 0.861755 0.056 Uiso 1 1 calc R . . . .
C25 C -0.0720(3) 1.0092(2) 0.82715(18) 0.0403(8) Uani 1 1 d . . . . .
H25 H -0.031476 1.059201 0.810969 0.048 Uiso 1 1 calc R . . . .
C26 C -0.0041(3) 0.9117(2) 0.82066(16) 0.0310(6) Uani 1 1 d . . . . .
C27 C 0.2413(3) 0.9046(2) 0.83571(18) 0.0345(7) Uani 1 1 d . . . . .
C28 C 0.3692(3) 0.8676(3) 0.8215(2) 0.0444(8) Uani 1 1 d . . . . .
H28 H 0.412649 0.824450 0.782667 0.053 Uiso 1 1 calc R . . . .
C29 C 0.4333(4) 0.8932(3) 0.8633(2) 0.0548(10) Uani 1 1 d . . . . .
H29 H 0.520582 0.866886 0.853356 0.066 Uiso 1 1 calc R . . . .
C30 C 0.3728(4) 0.9556(3) 0.9185(2) 0.0589(11) Uani 1 1 d . . . . .
H30 H 0.418031 0.973991 0.946352 0.071 Uiso 1 1 calc R . . . .
C31 C 0.2459(4) 0.9922(3) 0.9343(2) 0.0620(11) Uani 1 1 d . . . . .
H31 H 0.203543 1.034953 0.973471 0.074 Uiso 1 1 calc R . . . .
C32 C 0.1801(4) 0.9668(3) 0.8929(2) 0.0472(9) Uani 1 1 d . . . . .
H32 H 0.092626 0.992172 0.903870 0.057 Uiso 1 1 calc R . . . .
C33 C 0.1814(3) 0.9520(2) 0.69855(17) 0.0349(7) Uani 1 1 d . . . . .
C34 C 0.2591(4) 1.0115(3) 0.6873(2) 0.0564(10) Uani 1 1 d . . . . .
H34 H 0.300645 1.013578 0.723040 0.068 Uiso 1 1 calc R . . . .
C35 C 0.2760(5) 1.0684(3) 0.6232(3) 0.0742(14) Uani 1 1 d . . . . .
H35 H 0.331095 1.108064 0.615052 0.089 Uiso 1 1 calc R . . . .
C36 C 0.2152(5) 1.0684(3) 0.5718(2) 0.0686(12) Uani 1 1 d . . . . .
H36 H 0.227650 1.107532 0.528259 0.082 Uiso 1 1 calc R . . . .
C37 C 0.1354(4) 1.0107(3) 0.5839(2) 0.0627(11) Uani 1 1 d . . . . .
H37 H 0.091111 1.011234 0.548901 0.075 Uiso 1 1 calc R . . . .
C38 C 0.1193(4) 0.9523(3) 0.64636(19) 0.0454(8) Uani 1 1 d . . . . .
H38 H 0.065323 0.911869 0.653694 0.054 Uiso 1 1 calc R . . . .
C39 C 0.1408(3) 0.6492(3) 0.55406(17) 0.0398(8) Uani 1 1 d . . . . .
C40 C 0.2070(4) 0.5784(3) 0.4936(2) 0.0557(10) Uani 1 1 d . . . . .
H40A H 0.287755 0.589255 0.469439 0.084 Uiso 1 1 calc GR . . . .
H40B H 0.157469 0.588594 0.458179 0.084 Uiso 1 1 calc GR . . . .
H40C H 0.218825 0.511159 0.513979 0.084 Uiso 1 1 calc GR . . . .
C41 C 0.1447(4) 0.7526(3) 0.5248(2) 0.0556(10) Uani 1 1 d . . . . .
H41A H 0.094934 0.799693 0.562584 0.083 Uiso 1 1 calc GR . . . .
H41B H 0.111119 0.768337 0.481949 0.083 Uiso 1 1 calc GR . . . .
H41C H 0.230463 0.756117 0.511295 0.083 Uiso 1 1 calc GR . . . .
C42 C 0.0109(3) 0.6439(3) 0.59615(17) 0.0394(8) Uani 1 1 d . . . . .
C43 C -0.0938(4) 0.7052(4) 0.5634(2) 0.0622(11) Uani 1 1 d . . . . .
H43A H -0.172885 0.696864 0.593756 0.093 Uiso 1 1 calc GR . . . .
H43B H -0.080303 0.683778 0.514114 0.093 Uiso 1 1 calc GR . . . .
H43C H -0.095571 0.774335 0.561108 0.093 Uiso 1 1 calc GR . . . .
C44 C 0.0011(4) 0.5391(3) 0.6088(2) 0.0551(10) Uani 1 1 d . . . . .
H44A H 0.071123 0.497871 0.626789 0.083 Uiso 1 1 calc GR . . . .
H44B H 0.002325 0.514115 0.562894 0.083 Uiso 1 1 calc GR . . . .
H44C H -0.076501 0.537924 0.644872 0.083 Uiso 1 1 calc GR . . . .
C45 C 0.0729(3) 0.6394(2) 1.00633(16) 0.0358(7) Uani 1 1 d . . . . .
C46 C -0.0663(4) 0.6620(3) 1.0397(2) 0.0547(10) Uani 1 1 d . . . . .
H46A H -0.108997 0.719491 1.014338 0.082 Uiso 1 1 calc GR . . . .
H46B H -0.084693 0.675250 1.091382 0.082 Uiso 1 1 calc GR . . . .
H46C H -0.094612 0.605699 1.034780 0.082 Uiso 1 1 calc GR . . . .
C47 C 0.1381(4) 0.5518(3) 1.0470(2) 0.0546(10) Uani 1 1 d . . . . .
H47A H 0.099927 0.498608 1.050128 0.082 Uiso 1 1 calc GR . . . .
H47B H 0.130942 0.570248 1.096133 0.082 Uiso 1 1 calc GR . . . .
H47C H 0.225728 0.529998 1.020907 0.082 Uiso 1 1 calc GR . . . .
C48 C 0.1208(3) 0.7301(2) 1.00045(16) 0.0347(7) Uani 1 1 d . . . . .
C49 C 0.0572(4) 0.8008(3) 1.06090(19) 0.0515(9) Uani 1 1 d . . . . .
H49A H 0.092265 0.856709 1.051251 0.077 Uiso 1 1 calc GR . . . .
H49B H 0.069390 0.767956 1.107231 0.077 Uiso 1 1 calc GR . . . .
H49C H -0.031502 0.823960 1.063604 0.077 Uiso 1 1 calc GR . . . .
C50 C 0.2601(3) 0.7044(3) 0.9903(2) 0.0488(9) Uani 1 1 d . . . . .
H50A H 0.301783 0.655672 0.952680 0.073 Uiso 1 1 calc GR . . . .
H50B H 0.280220 0.677382 1.036307 0.073 Uiso 1 1 calc GR . . . .
H50C H 0.288103 0.763424 0.975343 0.073 Uiso 1 1 calc GR . . . .
B1 B 0.1180(3) 0.6576(2) 0.67688(18) 0.0290(7) Uani 1 1 d . . . . .
B2 B 0.0994(3) 0.7033(3) 0.88846(18) 0.0290(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 H1 1.52(3) . ?
Fe1 H2 1.46(2) . ?
Fe1 P1 2.1823(8) . ?
Fe1 P2 2.1867(8) . ?
Fe1 N1 2.008(2) . ?
Fe1 N2 2.000(2) . ?
Fe1 B1 2.285(3) . ?
Fe1 B2 2.290(3) . ?
P1 C8 1.826(3) . ?
P1 C9 1.823(3) . ?
P1 C15 1.839(3) . ?
P2 C26 1.834(3) . ?
P2 C27 1.838(3) . ?
P2 C33 1.843(3) . ?
O1 C42 1.442(4) . ?
O1 B1 1.433(4) . ?
O2 C39 1.439(4) . ?
O2 B1 1.429(4) . ?
O3 C45 1.450(3) . ?
O3 B2 1.431(4) . ?
O4 C48 1.449(3) . ?
O4 B2 1.411(4) . ?
N1 C1 1.479(4) . ?
N1 C3 1.429(4) . ?
N1 B1 1.568(4) . ?
N2 C2 1.474(3) . ?
N2 C21 1.436(4) . ?
N2 B2 1.566(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.397(4) . ?
C3 C8 1.408(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C9 C10 1.402(5) . ?
C9 C14 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 C20 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 C26 1.396(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C27 C28 1.390(5) . ?
C27 C32 1.384(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.358(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 C38 1.386(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.363(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.508(5) . ?
C39 C41 1.530(5) . ?
C39 C42 1.531(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.525(5) . ?
C42 C44 1.525(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.525(5) . ?
C45 C47 1.514(5) . ?
C45 C48 1.541(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.504(4) . ?
C48 C50 1.522(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
B1 H1 1.34(3) . ?
B2 H2 1.47(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
H1 Fe1 H2 175.4(14) . . ?
P1 Fe1 H1 94.9(10) . . ?
P1 Fe1 H2 86.1(10) . . ?
P1 Fe1 P2 106.81(3) . . ?
P1 Fe1 B1 87.99(9) . . ?
P1 Fe1 B2 124.37(9) . . ?
P2 Fe1 H1 91.0(10) . . ?
P2 Fe1 H2 93.0(10) . . ?
P2 Fe1 B1 125.03(9) . . ?
P2 Fe1 B2 86.93(9) . . ?
N1 Fe1 H1 76.3(10) . . ?
N1 Fe1 H2 99.4(10) . . ?
N1 Fe1 P1 85.59(7) . . ?
N1 Fe1 P2 163.13(8) . . ?
N1 Fe1 B1 42.22(11) . . ?
N1 Fe1 B2 95.53(11) . . ?
N2 Fe1 H1 97.3(10) . . ?
N2 Fe1 H2 80.7(10) . . ?
N2 Fe1 P1 162.38(7) . . ?
N2 Fe1 P2 85.62(7) . . ?
N2 Fe1 N1 85.09(10) . . ?
N2 Fe1 B1 95.07(11) . . ?
N2 Fe1 B2 42.14(11) . . ?
B1 Fe1 H1 34.3(10) . . ?
B1 Fe1 H2 141.5(10) . . ?
B1 Fe1 B2 127.76(12) . . ?
B2 Fe1 H1 139.5(10) . . ?
B2 Fe1 H2 38.6(10) . . ?
C8 P1 Fe1 101.05(10) . . ?
C8 P1 C15 100.66(13) . . ?
C9 P1 Fe1 123.35(10) . . ?
C9 P1 C8 106.33(14) . . ?
C9 P1 C15 102.07(14) . . ?
C15 P1 Fe1 120.31(10) . . ?
C26 P2 Fe1 100.30(10) . . ?
C26 P2 C27 106.14(14) . . ?
C26 P2 C33 101.65(14) . . ?
C27 P2 Fe1 122.93(10) . . ?
C27 P2 C33 101.72(14) . . ?
C33 P2 Fe1 121.20(11) . . ?
B1 O1 C42 106.0(2) . . ?
B1 O2 C39 106.7(2) . . ?
B2 O3 C45 106.4(2) . . ?
B2 O4 C48 107.7(2) . . ?
C1 N1 Fe1 110.76(17) . . ?
C1 N1 B1 116.3(2) . . ?
C3 N1 Fe1 117.08(18) . . ?
C3 N1 C1 114.2(2) . . ?
C3 N1 B1 115.3(2) . . ?
B1 N1 Fe1 78.39(15) . . ?
C2 N2 Fe1 111.24(18) . . ?
C2 N2 B2 116.3(2) . . ?
C21 N2 Fe1 116.98(18) . . ?
C21 N2 C2 114.1(2) . . ?
C21 N2 B2 114.8(2) . . ?
B2 N2 Fe1 78.89(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.6(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 110.6(2) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 N1 122.5(3) . . ?
C4 C3 C8 119.3(3) . . ?
C8 C3 N1 118.2(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 P1 113.6(2) . . ?
C7 C8 P1 126.2(2) . . ?
C7 C8 C3 119.9(3) . . ?
C10 C9 P1 124.1(2) . . ?
C14 C9 P1 118.0(2) . . ?
C14 C9 C10 117.9(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C16 C15 P1 117.3(2) . . ?
C20 C15 P1 123.4(2) . . ?
C20 C15 C16 119.3(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.4(3) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 N2 123.3(3) . . ?
C22 C21 C26 118.6(3) . . ?
C26 C21 N2 118.1(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 P2 113.9(2) . . ?
C25 C26 P2 125.7(2) . . ?
C25 C26 C21 120.2(3) . . ?
C28 C27 P2 118.0(3) . . ?
C32 C27 P2 123.4(3) . . ?
C32 C27 C28 118.6(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.2(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 P2 123.0(3) . . ?
C34 C33 C38 119.0(3) . . ?
C38 C33 P2 117.9(2) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.3(4) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(4) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.5(4) . . ?
C37 C38 H38 119.7 . . ?
O2 C39 C40 108.5(3) . . ?
O2 C39 C41 107.4(3) . . ?
O2 C39 C42 102.0(2) . . ?
C40 C39 C41 109.3(3) . . ?
C40 C39 C42 116.1(3) . . ?
C41 C39 C42 112.9(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C39 102.9(2) . . ?
O1 C42 C43 109.1(3) . . ?
O1 C42 C44 107.9(3) . . ?
C43 C42 C39 115.4(3) . . ?
C43 C42 C44 108.6(3) . . ?
C44 C42 C39 112.5(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 C45 C46 107.6(3) . . ?
O3 C45 C47 108.9(3) . . ?
O3 C45 C48 103.8(2) . . ?
C46 C45 C48 112.5(3) . . ?
C47 C45 C46 109.0(3) . . ?
C47 C45 C48 114.6(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 C45 101.3(2) . . ?
O4 C48 C49 108.9(3) . . ?
O4 C48 C50 107.9(3) . . ?
C49 C48 C45 115.8(3) . . ?
C49 C48 C50 109.2(3) . . ?
C50 C48 C45 113.1(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Fe1 B1 H1 39.9(12) . . ?
O1 B1 Fe1 127.4(2) . . ?
O1 B1 H1 106.5(12) . . ?
O1 B1 N1 118.0(2) . . ?
O2 B1 Fe1 120.0(2) . . ?
O2 B1 H1 110.5(12) . . ?
O2 B1 O1 108.8(2) . . ?
O2 B1 N1 113.3(3) . . ?
N1 B1 Fe1 59.39(13) . . ?
N1 B1 H1 99.0(12) . . ?
Fe1 B2 H2 38.5(10) . . ?
O3 B2 Fe1 125.5(2) . . ?
O3 B2 H2 106.4(10) . . ?
O3 B2 N2 118.2(2) . . ?
O4 B2 Fe1 121.1(2) . . ?
O4 B2 H2 110.8(10) . . ?
O4 B2 O3 109.4(2) . . ?
O4 B2 N2 113.8(3) . . ?
N2 B2 Fe1 58.98(13) . . ?
N2 B2 H2 97.3(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.528 -0.186 0.240 491.8 116.3 ?
2 -0.903 0.186 0.760 491.8 116.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT112_global              
;
Problem: Hirshfield Test Diff for C9	--C10	.	8.0 s.u.
Response: There is no ambiguity in the assignment of these two carbon atoms in a phenyl ring, so this was ignored.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, tetrahydrofuran'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1991219'
loop_
_audit_author_name
_audit_author_address
'Gillian P. Hatzis'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H41 Fe N2 P3, 1(C6 H6)'
_chemical_formula_sum            'C47 H47 Fe N2 P3'
_chemical_formula_weight         788.62
_chemical_absolute_configuration ad
_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 0.0033 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'
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'
P P 0.1023 0.0942 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   17.3592(13)
_cell_length_b                   16.4666(12)
_cell_length_c                   14.4482(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.046(3)
_cell_angle_gamma                90
_cell_volume                     3969.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.788
_cell_measurement_theta_min      2.768
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0653 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.9176. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            110238
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.787
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  MoSource_OSU
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine--focus tube'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                15698
_reflns_number_total             16891
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 7197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         16891
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.084
_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)+(0.0458P)²+5.4590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.629(17)
 0.371(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C90A) = Uanis(C90) = Uanis(C89) = Uanis(C89A) = Uanis(C94) = Uanis(C94A)
= Uanis(C93) = Uanis(C93A) = Uanis(C92A) = Uanis(C92) = Uanis(C91A) = Uanis(C91)
Uanis(C88A) = Uanis(C85) = Uanis(C83A) = Uanis(C84A) = Uanis(C86) = Uanis(C87)
= Uanis(C85A) = Uanis(C88) = Uanis(C86A) = Uanis(C83) = Uanis(C84) = Uanis(C87A)
4. Others
 Sof(C91A)=Sof(H91A)=Sof(C90A)=Sof(H90A)=Sof(C89A)=Sof(H89A)=Sof(C94A)=
 Sof(H94A)=Sof(C93A)=Sof(H93A)=Sof(C92A)=Sof(H92A)=1-FVAR(1)
 Sof(C89)=Sof(H89)=Sof(C94)=Sof(H94)=Sof(C93)=Sof(H93)=Sof(C92)=Sof(H92)=
 Sof(C91)=Sof(H91)=Sof(C90)=Sof(H90)=FVAR(1)
 Sof(C88A)=Sof(H88A)=Sof(C87A)=Sof(H87A)=Sof(C86A)=Sof(H86A)=Sof(C85A)=
 Sof(H85A)=Sof(C84A)=Sof(H84A)=Sof(C83A)=Sof(H83A)=1-FVAR(2)
 Sof(C85)=Sof(H85)=Sof(C84)=Sof(H84)=Sof(C83)=Sof(H83)=Sof(C88)=Sof(H88)=
 Sof(C87)=Sof(H87)=Sof(C86)=Sof(H86)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C42(H42A,H42B), C43(H43A,H43B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C45(H45), C46(H46), C47(H47),
  C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75), C76(H76),
 C77(H77), C78(H78), C79(H79), C85(H85), C84(H84), C83(H83), C88(H88), C87(H87),
  C86(H86), C89(H89), C94(H94), C93(H93), C92(H92), C91(H91), C90(H90),
 C88A(H88A), C87A(H87A), C86A(H86A), C85A(H85A), C84A(H84A), C83A(H83A),
 C91A(H91A), C90A(H90A), C89A(H89A), C94A(H94A), C93A(H93A), C92A(H92A)
5.c Fitted hexagon refined as free rotating group:
 C85(C84,C83,C88,C87,C86), C89(C94,C93,C92,C91,C90), C88A(C87A,C86A,C85A,C84A,
 C83A), C91A(C90A,C89A,C94A,C93A,C92A)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.77384(4) 0.58355(4) 0.25646(4) 0.01920(15) Uani 1 1 d . . . . .
P1 P 0.90376(8) 0.61015(8) 0.28995(9) 0.0208(3) Uani 1 1 d . . . . .
P2 P 0.71430(7) 0.69987(7) 0.27217(9) 0.0203(2) Uani 1 1 d . . . . .
P3 P 0.74961(8) 0.58702(8) 0.10195(9) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.8094(3) 0.4734(3) 0.2799(3) 0.0246(9) Uani 1 1 d . . . . .
N2 N 0.6750(2) 0.5376(3) 0.2637(3) 0.0239(8) Uani 1 1 d . . . . .
C1 C 0.7476(3) 0.4113(3) 0.2702(4) 0.0270(11) Uani 1 1 d . . . . .
H1A H 0.760659 0.376491 0.328325 0.032 Uiso 1 1 calc R . . . .
H1B H 0.746285 0.376453 0.213887 0.032 Uiso 1 1 calc R . . . .
C2 C 0.6667(3) 0.4495(3) 0.2574(4) 0.0324(12) Uani 1 1 d . . . . .
H2A H 0.630614 0.434110 0.193952 0.039 Uiso 1 1 calc R . . . .
H2B H 0.642905 0.429534 0.308015 0.039 Uiso 1 1 calc R . . . .
C3 C 0.8871(3) 0.4477(3) 0.2953(4) 0.0246(11) Uani 1 1 d . . . . .
C4 C 0.9134(4) 0.3656(3) 0.3068(4) 0.0311(12) Uani 1 1 d . . . . .
H4 H 0.875491 0.322884 0.300220 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9934(4) 0.3484(4) 0.3272(4) 0.0349(13) Uani 1 1 d . . . . .
H5 H 1.009834 0.293146 0.334499 0.042 Uiso 1 1 calc R . . . .
C6 C 1.0509(4) 0.4072(4) 0.3377(4) 0.0350(13) Uani 1 1 d . . . . .
H6 H 1.106156 0.393187 0.354324 0.042 Uiso 1 1 calc R . . . .
C7 C 1.0269(3) 0.4885(4) 0.3234(4) 0.0296(12) Uani 1 1 d . . . . .
H7 H 1.065824 0.530100 0.328665 0.036 Uiso 1 1 calc R . . . .
C8 C 0.9457(3) 0.5083(3) 0.3013(3) 0.0238(10) Uani 1 1 d . . . . .
C9 C 0.9567(3) 0.6534(3) 0.4085(4) 0.0244(10) Uani 1 1 d . . . . .
C10 C 0.9637(4) 0.6042(4) 0.4889(4) 0.0363(13) Uani 1 1 d . . . . .
H10 H 0.943737 0.550183 0.480409 0.044 Uiso 1 1 calc R . . . .
C11 C 0.9987(5) 0.6324(4) 0.5799(5) 0.0472(16) Uani 1 1 d . . . . .
H11 H 1.001990 0.597907 0.633579 0.057 Uiso 1 1 calc R . . . .
C12 C 1.0291(4) 0.7098(5) 0.5948(5) 0.0482(17) Uani 1 1 d . . . . .
H12 H 1.053838 0.729082 0.658015 0.058 Uiso 1 1 calc R . . . .
C13 C 1.0229(5) 0.7579(5) 0.5168(5) 0.0544(19) Uani 1 1 d . . . . .
H13 H 1.043331 0.811667 0.526043 0.065 Uiso 1 1 calc R . . . .
C14 C 0.9873(4) 0.7304(4) 0.4237(4) 0.0458(16) Uani 1 1 d . . . . .
H14 H 0.984226 0.765328 0.370442 0.055 Uiso 1 1 calc R . . . .
C15 C 0.9489(3) 0.6624(3) 0.2054(4) 0.0231(10) Uani 1 1 d . . . . .
C16 C 0.9331(3) 0.7450(3) 0.1862(4) 0.0293(11) Uani 1 1 d . . . . .
H16 H 0.904612 0.774682 0.222486 0.035 Uiso 1 1 calc R . . . .
C17 C 0.9587(4) 0.7840(4) 0.1148(4) 0.0367(13) Uani 1 1 d . . . . .
H17 H 0.948745 0.840362 0.103490 0.044 Uiso 1 1 calc R . . . .
C18 C 0.9988(4) 0.7407(4) 0.0598(4) 0.0404(14) Uani 1 1 d . . . . .
H18 H 1.015753 0.767157 0.010378 0.048 Uiso 1 1 calc R . . . .
C19 C 1.0137(4) 0.6593(4) 0.0771(4) 0.0380(14) Uani 1 1 d . . . . .
H19 H 1.041234 0.629577 0.039660 0.046 Uiso 1 1 calc R . . . .
C20 C 0.9889(3) 0.6204(4) 0.1490(4) 0.0297(11) Uani 1 1 d . . . . .
H20 H 0.999415 0.564084 0.159955 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6053(3) 0.5810(3) 0.2525(3) 0.0247(10) Uani 1 1 d . . . . .
C22 C 0.5286(3) 0.5471(4) 0.2392(4) 0.0339(12) Uani 1 1 d . . . . .
H22 H 0.522170 0.489801 0.236415 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4620(3) 0.5968(4) 0.2300(4) 0.0376(13) Uani 1 1 d . . . . .
H23 H 0.410476 0.572954 0.219609 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4697(3) 0.6802(4) 0.2357(4) 0.0378(13) Uani 1 1 d . . . . .
H24 H 0.424194 0.713374 0.231883 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5444(3) 0.7151(3) 0.2472(4) 0.0307(11) Uani 1 1 d . . . . .
H25 H 0.549802 0.772479 0.250176 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6116(3) 0.6665(3) 0.2544(4) 0.0262(10) Uani 1 1 d . . . . .
C27 C 0.7376(3) 0.7452(3) 0.3927(4) 0.0233(10) Uani 1 1 d . . . . .
C28 C 0.7862(3) 0.7019(3) 0.4696(4) 0.0293(11) Uani 1 1 d . . . . .
H28 H 0.808686 0.651639 0.457765 0.035 Uiso 1 1 calc R . . . .
C29 C 0.8023(4) 0.7306(4) 0.5630(4) 0.0406(14) Uani 1 1 d . . . . .
H29 H 0.836421 0.700704 0.614521 0.049 Uiso 1 1 calc R . . . .
C30 C 0.7684(4) 0.8036(4) 0.5814(5) 0.0438(15) Uani 1 1 d . . . . .
H30 H 0.778074 0.823117 0.645471 0.053 Uiso 1 1 calc R . . . .
C31 C 0.7206(4) 0.8470(4) 0.5056(5) 0.0421(14) Uani 1 1 d . . . . .
H31 H 0.697931 0.897050 0.517601 0.050 Uiso 1 1 calc R . . . .
C32 C 0.7052(3) 0.8185(3) 0.4115(4) 0.0354(12) Uani 1 1 d . . . . .
H32 H 0.672337 0.849276 0.359962 0.042 Uiso 1 1 calc R . . . .
C33 C 0.7064(3) 0.7901(3) 0.1956(4) 0.0291(11) Uani 1 1 d . . . . .
C34 C 0.7661(4) 0.8500(3) 0.2194(5) 0.0395(14) Uani 1 1 d . . . . .
H34 H 0.806310 0.847406 0.279238 0.047 Uiso 1 1 calc R . . . .
C35 C 0.7665(5) 0.9131(4) 0.1556(6) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.806458 0.953985 0.172723 0.067 Uiso 1 1 calc R . . . .
C36 C 0.7099(6) 0.9169(4) 0.0683(6) 0.066(3) Uani 1 1 d . . . . .
H36 H 0.711740 0.959062 0.024064 0.080 Uiso 1 1 calc R . . . .
C37 C 0.6510(5) 0.8597(5) 0.0454(5) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.611241 0.863062 -0.014739 0.066 Uiso 1 1 calc R . . . .
C38 C 0.6477(4) 0.7959(4) 0.1087(4) 0.0387(13) Uani 1 1 d . . . . .
H38 H 0.605626 0.757163 0.092065 0.046 Uiso 1 1 calc R . . . .
C39 C 0.7943(5) 0.5016(4) 0.0548(4) 0.0429(15) Uani 1 1 d . . . . .
H39A H 0.852685 0.508300 0.072156 0.064 Uiso 1 1 calc GR . . . .
H39B H 0.773162 0.499715 -0.015421 0.064 Uiso 1 1 calc GR . . . .
H39C H 0.781187 0.450839 0.082531 0.064 Uiso 1 1 calc GR . . . .
C40 C 0.6440(4) 0.5715(4) 0.0402(4) 0.0426(15) Uani 1 1 d . . . . .
H40A H 0.624848 0.522321 0.065104 0.064 Uiso 1 1 calc GR . . . .
H40B H 0.637269 0.565360 -0.029040 0.064 Uiso 1 1 calc GR . . . .
H40C H 0.612931 0.618371 0.051357 0.064 Uiso 1 1 calc GR . . . .
C41 C 0.7745(4) 0.6705(3) 0.0320(4) 0.0325(12) Uani 1 1 d . . . . .
H41A H 0.770541 0.722173 0.064116 0.049 Uiso 1 1 calc GR . . . .
H41B H 0.736935 0.670739 -0.032639 0.049 Uiso 1 1 calc GR . . . .
H41C H 0.829232 0.663473 0.027035 0.049 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.41112(4) 0.91400(4) 0.65052(4) 0.02220(16) Uani 1 1 d . . . . .
P4 P 0.47517(8) 0.79881(7) 0.69824(9) 0.0222(2) Uani 1 1 d . . . . .
P5 P 0.28177(8) 0.88429(8) 0.61270(10) 0.0251(3) Uani 1 1 d . . . . .
P6 P 0.42208(9) 0.91167(9) 0.50561(10) 0.0313(3) Uani 1 1 d . . . . .
N3 N 0.5119(3) 0.9615(2) 0.7166(3) 0.0274(9) Uani 1 1 d . . . . .
N4 N 0.3745(3) 1.0222(3) 0.6566(3) 0.0288(10) Uani 1 1 d . . . . .
C42 C 0.5173(4) 1.0502(3) 0.7145(5) 0.0376(13) Uani 1 1 d . . . . .
H42A H 0.547817 1.066732 0.669005 0.045 Uiso 1 1 calc R . . . .
H42B H 0.545952 1.070631 0.779298 0.045 Uiso 1 1 calc R . . . .
C43 C 0.4343(4) 1.0860(3) 0.6834(4) 0.0352(12) Uani 1 1 d . . . . .
H43A H 0.424523 1.118453 0.736794 0.042 Uiso 1 1 calc R . . . .
H43B H 0.429801 1.122682 0.627879 0.042 Uiso 1 1 calc R . . . .
C44 C 0.2965(4) 1.0457(3) 0.6288(4) 0.0283(12) Uani 1 1 d . . . . .
C45 C 0.2681(4) 1.1271(4) 0.6267(4) 0.0393(14) Uani 1 1 d . . . . .
H45 H 0.305587 1.170276 0.644559 0.047 Uiso 1 1 calc R . . . .
C46 C 0.1875(5) 1.1443(4) 0.5993(5) 0.0444(16) Uani 1 1 d . . . . .
H46 H 0.170203 1.198973 0.599774 0.053 Uiso 1 1 calc R . . . .
C47 C 0.1306(4) 1.0828(4) 0.5709(5) 0.0380(14) Uani 1 1 d . . . . .
H47 H 0.074883 1.094879 0.552503 0.046 Uiso 1 1 calc R . . . .
C48 C 0.1572(4) 1.0038(4) 0.5703(4) 0.0362(13) Uani 1 1 d . . . . .
H48 H 0.119086 0.961522 0.549569 0.043 Uiso 1 1 calc R . . . .
C49 C 0.2384(4) 0.9844(3) 0.5991(4) 0.0311(12) Uani 1 1 d . . . . .
C50 C 0.2446(3) 0.8391(4) 0.7096(4) 0.0300(12) Uani 1 1 d . . . . .
C51 C 0.2095(5) 0.8866(4) 0.7663(5) 0.0460(16) Uani 1 1 d . . . . .
H51 H 0.201142 0.942813 0.752201 0.055 Uiso 1 1 calc R . . . .
C52 C 0.1867(5) 0.8541(5) 0.8423(5) 0.058(2) Uani 1 1 d . . . . .
H52 H 0.163087 0.888261 0.879889 0.069 Uiso 1 1 calc R . . . .
C53 C 0.1974(4) 0.7737(5) 0.8645(5) 0.0495(18) Uani 1 1 d . . . . .
H53 H 0.181020 0.751558 0.916741 0.059 Uiso 1 1 calc R . . . .
C54 C 0.2318(5) 0.7257(5) 0.8107(6) 0.0552(19) Uani 1 1 d . . . . .
H54 H 0.239186 0.669438 0.825223 0.066 Uiso 1 1 calc R . . . .
C55 C 0.2563(5) 0.7580(4) 0.7348(5) 0.0499(18) Uani 1 1 d . . . . .
H55 H 0.281675 0.723611 0.699279 0.060 Uiso 1 1 calc R . . . .
C56 C 0.2259(4) 0.8306(4) 0.5028(4) 0.0337(13) Uani 1 1 d . . . . .
C57 C 0.1907(4) 0.8735(4) 0.4199(4) 0.0421(14) Uani 1 1 d . . . . .
H57 H 0.190128 0.931144 0.421556 0.050 Uiso 1 1 calc R . . . .
C58 C 0.1556(4) 0.8329(5) 0.3331(5) 0.0528(18) Uani 1 1 d . . . . .
H58 H 0.131651 0.863791 0.276937 0.063 Uiso 1 1 calc R . . . .
C59 C 0.1550(5) 0.7516(6) 0.3274(5) 0.062(2) Uani 1 1 d . . . . .
H59 H 0.132547 0.724882 0.267746 0.074 Uiso 1 1 calc R . . . .
C60 C 0.1873(7) 0.7088(5) 0.4086(7) 0.080(3) Uani 1 1 d . . . . .
H60 H 0.185074 0.651124 0.406155 0.096 Uiso 1 1 calc R . . . .
C61 C 0.2236(6) 0.7470(4) 0.4958(6) 0.068(3) Uani 1 1 d . . . . .
H61 H 0.247219 0.715027 0.551102 0.082 Uiso 1 1 calc R . . . .
C62 C 0.5817(3) 0.9195(3) 0.7507(4) 0.0289(11) Uani 1 1 d . . . . .
C63 C 0.6585(4) 0.9545(4) 0.7878(5) 0.0410(14) Uani 1 1 d . . . . .
H63 H 0.664307 1.011877 0.788361 0.049 Uiso 1 1 calc R . . . .
C64 C 0.7247(4) 0.9064(4) 0.8230(5) 0.0465(16) Uani 1 1 d . . . . .
H64 H 0.775844 0.931203 0.846003 0.056 Uiso 1 1 calc R . . . .
C65 C 0.7186(4) 0.8223(4) 0.8258(5) 0.0396(13) Uani 1 1 d . . . . .
H65 H 0.764784 0.790031 0.852286 0.048 Uiso 1 1 calc R . . . .
C66 C 0.6446(3) 0.7864(3) 0.7894(4) 0.0319(11) Uani 1 1 d . . . . .
H66 H 0.639490 0.729074 0.791377 0.038 Uiso 1 1 calc R . . . .
C67 C 0.5773(3) 0.8344(3) 0.7499(4) 0.0259(10) Uani 1 1 d . . . . .
C68 C 0.4561(3) 0.7474(3) 0.8031(4) 0.0264(10) Uani 1 1 d . . . . .
C69 C 0.4377(6) 0.7967(4) 0.8708(5) 0.060(2) Uani 1 1 d . . . . .
H69 H 0.432019 0.853624 0.860405 0.072 Uiso 1 1 calc R . . . .
C70 C 0.4276(7) 0.7627(5) 0.9538(6) 0.080(3) Uani 1 1 d . . . . .
H70 H 0.416509 0.797298 1.001082 0.096 Uiso 1 1 calc R . . . .
C71 C 0.4330(4) 0.6808(5) 0.9704(5) 0.057(2) Uani 1 1 d . . . . .
H71 H 0.424484 0.658458 1.027387 0.068 Uiso 1 1 calc R . . . .
C72 C 0.4509(5) 0.6327(5) 0.9039(6) 0.061(2) Uani 1 1 d . . . . .
H72 H 0.455309 0.575708 0.914003 0.074 Uiso 1 1 calc R . . . .
C73 C 0.4627(4) 0.6655(4) 0.8212(5) 0.0483(17) Uani 1 1 d . . . . .
H73 H 0.475739 0.630490 0.775511 0.058 Uiso 1 1 calc R . . . .
C74 C 0.4852(3) 0.7154(3) 0.6184(4) 0.0304(11) Uani 1 1 d . . . . .
C75 C 0.4254(4) 0.6579(4) 0.5887(5) 0.0497(16) Uani 1 1 d . . . . .
H75 H 0.380948 0.658314 0.615054 0.060 Uiso 1 1 calc R . . . .
C76 C 0.4294(6) 0.5992(5) 0.5205(6) 0.065(2) Uani 1 1 d . . . . .
H76 H 0.389175 0.558602 0.502747 0.078 Uiso 1 1 calc R . . . .
C77 C 0.4922(6) 0.6003(5) 0.4788(5) 0.061(2) Uani 1 1 d . . . . .
H77 H 0.493369 0.562919 0.429158 0.073 Uiso 1 1 calc R . . . .
C78 C 0.5529(5) 0.6563(4) 0.5100(4) 0.0515(18) Uani 1 1 d . . . . .
H78 H 0.597355 0.655728 0.483566 0.062 Uiso 1 1 calc R . . . .
C79 C 0.5499(4) 0.7130(4) 0.5790(4) 0.0379(13) Uani 1 1 d . . . . .
H79 H 0.592422 0.750917 0.599984 0.045 Uiso 1 1 calc R . . . .
C80 C 0.5243(4) 0.9282(5) 0.5020(5) 0.0547(19) Uani 1 1 d . . . . .
H80A H 0.544447 0.979014 0.535317 0.082 Uiso 1 1 calc GR . . . .
H80B H 0.525920 0.931657 0.434836 0.082 Uiso 1 1 calc GR . . . .
H80C H 0.557966 0.882937 0.533888 0.082 Uiso 1 1 calc GR . . . .
C81 C 0.3693(5) 0.9971(4) 0.4326(5) 0.0514(17) Uani 1 1 d . . . . .
H81A H 0.312212 0.994647 0.429206 0.077 Uiso 1 1 calc GR . . . .
H81B H 0.375903 0.993622 0.367540 0.077 Uiso 1 1 calc GR . . . .
H81C H 0.391865 1.048480 0.462395 0.077 Uiso 1 1 calc GR . . . .
C82 C 0.3922(4) 0.8256(4) 0.4224(4) 0.0426(15) Uani 1 1 d . . . . .
H82A H 0.413188 0.775098 0.455761 0.064 Uiso 1 1 calc GR . . . .
H82B H 0.413775 0.833128 0.367107 0.064 Uiso 1 1 calc GR . . . .
H82C H 0.333533 0.822753 0.399992 0.064 Uiso 1 1 calc GR . . . .
C85 C 0.2199(8) 0.5510(9) 0.0405(9) 0.101(2) Uani 0.629(14) 1 d . . P A 1
H85 H 0.219266 0.551930 -0.025448 0.121 Uiso 0.629(14) 1 calc R . P A 1
C84 C 0.2525(8) 0.6158(7) 0.1002(12) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H84 H 0.274024 0.661016 0.075054 0.121 Uiso 0.629(14) 1 calc R . P A 1
C83 C 0.2535(9) 0.6144(8) 0.1967(11) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H83 H 0.275688 0.658649 0.237530 0.121 Uiso 0.629(14) 1 calc R . P A 1
C88 C 0.2219(9) 0.5482(10) 0.2335(9) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H88 H 0.222596 0.547198 0.299506 0.121 Uiso 0.629(14) 1 calc R . P A 1
C87 C 0.1894(8) 0.4834(8) 0.1738(11) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H87 H 0.167838 0.438111 0.199007 0.121 Uiso 0.629(14) 1 calc R . P A 1
C86 C 0.1884(8) 0.4848(7) 0.0773(10) 0.101(2) Uani 0.629(14) 1 d G . P A 1
H86 H 0.166173 0.440476 0.036530 0.121 Uiso 0.629(14) 1 calc R . P A 1
C89 C -0.0209(9) 0.9265(11) 0.6993(12) 0.129(3) Uani 0.606(14) 1 d . . P B 1
H89 H -0.012088 0.908863 0.640457 0.154 Uiso 0.606(14) 1 calc R . P B 1
C94 C 0.0022(10) 1.0042(10) 0.7337(15) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H94 H 0.026746 1.039582 0.698350 0.154 Uiso 0.606(14) 1 calc R . P B 1
C93 C -0.0107(10) 1.0300(7) 0.8198(15) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H93 H 0.005097 1.083110 0.843293 0.154 Uiso 0.606(14) 1 calc R . P B 1
C92 C -0.0466(10) 0.9782(11) 0.8715(12) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H92 H -0.055388 0.995921 0.930342 0.154 Uiso 0.606(14) 1 calc R . P B 1
C91 C -0.0697(8) 0.9006(10) 0.8371(14) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H91 H -0.094223 0.865202 0.872451 0.154 Uiso 0.606(14) 1 calc R . P B 1
C90 C -0.0568(9) 0.8747(8) 0.7510(15) 0.129(3) Uani 0.606(14) 1 d G . P B 1
H90 H -0.072574 0.821672 0.727509 0.154 Uiso 0.606(14) 1 calc R . P B 1
C88A C 0.2570(14) 0.5592(16) 0.0245(16) 0.101(2) Uani 0.371(14) 1 d . . P A 2
H88A H 0.272437 0.562482 -0.033562 0.121 Uiso 0.371(14) 1 calc R . P A 2
C87A C 0.2578(14) 0.6285(13) 0.080(2) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H87A H 0.273784 0.679125 0.059381 0.121 Uiso 0.371(14) 1 calc R . P A 2
C86A C 0.2352(16) 0.6238(14) 0.165(2) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H86A H 0.235773 0.671129 0.202388 0.121 Uiso 0.371(14) 1 calc R . P A 2
C85A C 0.2118(14) 0.5497(17) 0.1944(16) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H85A H 0.196414 0.546489 0.252452 0.121 Uiso 0.371(14) 1 calc R . P A 2
C84A C 0.2110(13) 0.4804(13) 0.1392(18) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H84A H 0.195066 0.429846 0.159511 0.121 Uiso 0.371(14) 1 calc R . P A 2
C83A C 0.2336(15) 0.4852(13) 0.0542(17) 0.101(2) Uani 0.371(14) 1 d G . P A 2
H83A H 0.233077 0.437841 0.016504 0.121 Uiso 0.371(14) 1 calc R . P A 2
C91A C -0.0745(13) 0.9484(16) 0.9089(19) 0.129(3) Uani 0.394(14) 1 d . . P B 2
H91A H -0.100339 0.935668 0.957007 0.154 Uiso 0.394(14) 1 calc R . P B 2
C90A C -0.0566(14) 0.8870(11) 0.852(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H90A H -0.070253 0.832365 0.861347 0.154 Uiso 0.394(14) 1 calc R . P B 2
C89A C -0.0187(15) 0.9057(14) 0.782(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H89A H -0.006532 0.863733 0.742728 0.154 Uiso 0.394(14) 1 calc R . P B 2
C94A C 0.0012(15) 0.9857(16) 0.768(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H94A H 0.027103 0.998403 0.719768 0.154 Uiso 0.394(14) 1 calc R . P B 2
C93A C -0.0166(16) 1.0470(11) 0.825(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H93A H -0.002981 1.101705 0.815428 0.154 Uiso 0.394(14) 1 calc R . P B 2
C92A C -0.0545(16) 1.0284(14) 0.895(2) 0.129(3) Uani 0.394(14) 1 d G . P B 2
H92A H -0.066703 1.070340 0.934047 0.154 Uiso 0.394(14) 1 calc R . P B 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 P1 2.2156(15) . ?
Fe1 P2 2.2176(14) . ?
Fe1 P3 2.1552(14) . ?
Fe1 N1 1.915(4) . ?
Fe1 N2 1.905(4) . ?
P1 C8 1.817(5) . ?
P1 C9 1.848(5) . ?
P1 C15 1.837(5) . ?
P2 C26 1.815(5) . ?
P2 C27 1.834(5) . ?
P2 C33 1.835(5) . ?
P3 C39 1.827(6) . ?
P3 C40 1.822(6) . ?
P3 C41 1.827(5) . ?
N1 C1 1.461(6) . ?
N1 C3 1.373(7) . ?
N2 C2 1.459(7) . ?
N2 C21 1.376(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.502(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.422(8) . ?
C3 C8 1.409(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(8) . ?
C9 C10 1.394(7) . ?
C9 C14 1.370(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(8) . ?
C15 C20 1.392(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(7) . ?
C21 C26 1.411(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(7) . ?
C27 C28 1.391(7) . ?
C27 C32 1.391(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(8) . ?
C33 C38 1.384(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(9) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Fe2 P4 2.2103(14) . ?
Fe2 P5 2.2140(16) . ?
Fe2 P6 2.1544(14) . ?
Fe2 N3 1.913(5) . ?
Fe2 N4 1.902(4) . ?
P4 C67 1.820(5) . ?
P4 C68 1.844(5) . ?
P4 C74 1.832(5) . ?
P5 C49 1.801(6) . ?
P5 C50 1.852(6) . ?
P5 C56 1.842(6) . ?
P6 C80 1.811(7) . ?
P6 C81 1.843(7) . ?
P6 C82 1.838(6) . ?
N3 C42 1.465(6) . ?
N3 C62 1.363(7) . ?
N4 C43 1.453(7) . ?
N4 C44 1.357(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.506(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.425(8) . ?
C44 C49 1.408(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(9) . ?
C50 C51 1.389(9) . ?
C50 C55 1.385(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.374(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.364(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.356(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(8) . ?
C56 C61 1.381(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.403(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.341(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.351(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.416(8) . ?
C62 C67 1.404(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.371(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.379(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.395(8) . ?
C68 C69 1.375(8) . ?
C68 C73 1.372(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.345(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.376(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.382(9) . ?
C74 C79 1.394(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.396(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.380(12) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(8) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C84 1.3900 . ?
C85 C86 1.3900 . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C89 H89 0.9500 . ?
C89 C94 1.3900 . ?
C89 C90 1.3900 . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C90 1.3900 . ?
C90 H90 0.9500 . ?
C88A H88A 0.9500 . ?
C88A C87A 1.3900 . ?
C88A C83A 1.3900 . ?
C87A H87A 0.9500 . ?
C87A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C83A 1.3900 . ?
C83A H83A 0.9500 . ?
C91A H91A 0.9500 . ?
C91A C90A 1.3900 . ?
C91A C92A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C89A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C92A 1.3900 . ?
C92A H92A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 106.38(5) . . ?
P3 Fe1 P1 96.68(5) . . ?
P3 Fe1 P2 96.90(5) . . ?
N1 Fe1 P1 83.68(14) . . ?
N1 Fe1 P2 159.42(14) . . ?
N1 Fe1 P3 99.73(13) . . ?
N2 Fe1 P1 160.86(14) . . ?
N2 Fe1 P2 83.40(13) . . ?
N2 Fe1 P3 98.43(13) . . ?
N2 Fe1 N1 82.26(19) . . ?
C8 P1 Fe1 101.26(18) . . ?
C8 P1 C9 100.8(2) . . ?
C8 P1 C15 105.0(2) . . ?
C9 P1 Fe1 119.61(17) . . ?
C15 P1 Fe1 122.85(17) . . ?
C15 P1 C9 104.0(2) . . ?
C26 P2 Fe1 101.02(17) . . ?
C26 P2 C27 102.0(2) . . ?
C26 P2 C33 104.7(2) . . ?
C27 P2 Fe1 117.49(16) . . ?
C27 P2 C33 101.7(2) . . ?
C33 P2 Fe1 126.63(17) . . ?
C39 P3 Fe1 112.6(2) . . ?
C39 P3 C41 100.6(3) . . ?
C40 P3 Fe1 112.7(2) . . ?
C40 P3 C39 100.6(3) . . ?
C40 P3 C41 101.2(3) . . ?
C41 P3 Fe1 125.76(19) . . ?
C1 N1 Fe1 117.0(3) . . ?
C3 N1 Fe1 125.1(3) . . ?
C3 N1 C1 117.6(4) . . ?
C2 N2 Fe1 117.8(3) . . ?
C21 N2 Fe1 124.3(3) . . ?
C21 N2 C2 116.2(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(4) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 109.7(4) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C4 125.5(5) . . ?
N1 C3 C8 116.9(5) . . ?
C8 C3 C4 117.6(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.9(6) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(6) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 P1 112.6(4) . . ?
C7 C8 P1 126.2(4) . . ?
C7 C8 C3 121.0(5) . . ?
C10 C9 P1 117.1(4) . . ?
C14 C9 P1 125.3(4) . . ?
C14 C9 C10 117.6(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.2(6) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(6) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 120.3(6) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P1 119.4(4) . . ?
C20 C15 P1 122.0(4) . . ?
C20 C15 C16 117.9(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
N2 C21 C22 125.3(5) . . ?
N2 C21 C26 117.0(4) . . ?
C22 C21 C26 117.7(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 P2 111.9(4) . . ?
C25 C26 P2 127.3(4) . . ?
C25 C26 C21 120.7(5) . . ?
C28 C27 P2 118.4(4) . . ?
C32 C27 P2 122.9(4) . . ?
C32 C27 C28 118.5(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.3(6) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 P2 119.6(4) . . ?
C38 C33 P2 121.1(4) . . ?
C38 C33 C34 118.9(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(7) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(6) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(7) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C37 119.4(7) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
P3 C39 H39A 109.5 . . ?
P3 C39 H39B 109.5 . . ?
P3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P3 C40 H40A 109.5 . . ?
P3 C40 H40B 109.5 . . ?
P3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P3 C41 H41A 109.5 . . ?
P3 C41 H41B 109.5 . . ?
P3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
P4 Fe2 P5 106.01(6) . . ?
P6 Fe2 P4 96.66(6) . . ?
P6 Fe2 P5 96.44(6) . . ?
N3 Fe2 P4 83.30(14) . . ?
N3 Fe2 P5 159.80(14) . . ?
N3 Fe2 P6 100.28(14) . . ?
N4 Fe2 P4 159.27(15) . . ?
N4 Fe2 P5 83.62(15) . . ?
N4 Fe2 P6 100.49(14) . . ?
N4 Fe2 N3 82.3(2) . . ?
C67 P4 Fe2 101.59(17) . . ?
C67 P4 C68 100.8(2) . . ?
C67 P4 C74 104.4(2) . . ?
C68 P4 Fe2 117.47(17) . . ?
C74 P4 Fe2 125.04(18) . . ?
C74 P4 C68 104.0(2) . . ?
C49 P5 Fe2 100.9(2) . . ?
C49 P5 C50 103.2(3) . . ?
C49 P5 C56 103.9(3) . . ?
C50 P5 Fe2 116.31(19) . . ?
C56 P5 Fe2 125.1(2) . . ?
C56 P5 C50 104.4(3) . . ?
C80 P6 Fe2 112.1(2) . . ?
C80 P6 C81 101.8(4) . . ?
C80 P6 C82 101.5(3) . . ?
C81 P6 Fe2 112.3(2) . . ?
C82 P6 Fe2 124.4(2) . . ?
C82 P6 C81 102.0(3) . . ?
C42 N3 Fe2 116.9(4) . . ?
C62 N3 Fe2 124.9(3) . . ?
C62 N3 C42 117.2(5) . . ?
C43 N4 Fe2 117.8(4) . . ?
C44 N4 Fe2 125.0(4) . . ?
C44 N4 C43 116.9(5) . . ?
N3 C42 H42A 109.7 . . ?
N3 C42 H42B 109.7 . . ?
N3 C42 C43 109.6(5) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
N4 C43 C42 110.5(4) . . ?
N4 C43 H43A 109.6 . . ?
N4 C43 H43B 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N4 C44 C45 125.9(6) . . ?
N4 C44 C49 117.2(5) . . ?
C49 C44 C45 116.9(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(6) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 120.8 . . ?
C48 C47 C46 118.3(6) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(6) . . ?
C49 C48 H48 119.1 . . ?
C44 C49 P5 112.4(4) . . ?
C48 C49 P5 126.9(5) . . ?
C48 C49 C44 120.6(5) . . ?
C51 C50 P5 121.4(5) . . ?
C55 C50 P5 122.0(5) . . ?
C55 C50 C51 116.4(6) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.5(6) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(7) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.0(6) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.6(7) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 121.5(7) . . ?
C50 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C57 C56 P5 120.3(5) . . ?
C57 C56 C61 116.7(6) . . ?
C61 C56 P5 122.6(5) . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.8(6) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.6(7) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.8 . . ?
C58 C59 C60 118.3(7) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.6(8) . . ?
C61 C60 H60 119.2 . . ?
C56 C61 C60 120.9(7) . . ?
C56 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
N3 C62 C63 125.5(5) . . ?
N3 C62 C67 117.6(5) . . ?
C67 C62 C63 116.9(5) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.7(6) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.5(6) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 120.5 . . ?
C66 C65 C64 119.1(6) . . ?
C66 C65 H65 120.5 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0(5) . . ?
C67 C66 H66 120.0 . . ?
C62 C67 P4 111.6(4) . . ?
C66 C67 P4 126.7(4) . . ?
C66 C67 C62 121.6(5) . . ?
C69 C68 P4 116.3(4) . . ?
C73 C68 P4 125.7(4) . . ?
C73 C68 C69 117.9(5) . . ?
C68 C69 H69 120.4 . . ?
C68 C69 C70 119.3(7) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 118.8 . . ?
C71 C70 C69 122.3(7) . . ?
C71 C70 H70 118.8 . . ?
C70 C71 H71 120.9 . . ?
C72 C71 C70 118.2(6) . . ?
C72 C71 H71 120.9 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.5(7) . . ?
C73 C72 H72 119.7 . . ?
C68 C73 C72 121.8(7) . . ?
C68 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C75 C74 P4 121.0(5) . . ?
C75 C74 C79 118.3(6) . . ?
C79 C74 P4 120.4(4) . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.9(7) . . ?
C76 C75 H75 119.6 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.9(8) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 120.3 . . ?
C78 C77 C76 119.3(6) . . ?
C78 C77 H77 120.3 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.7(7) . . ?
C79 C78 H78 119.7 . . ?
C74 C79 H79 119.6 . . ?
C78 C79 C74 120.7(6) . . ?
C78 C79 H79 119.6 . . ?
P6 C80 H80A 109.5 . . ?
P6 C80 H80B 109.5 . . ?
P6 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
P6 C81 H81A 109.5 . . ?
P6 C81 H81B 109.5 . . ?
P6 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
P6 C82 H82A 109.5 . . ?
P6 C82 H82B 109.5 . . ?
P6 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C88 120.0 . . ?
C88 C83 H83 120.0 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C94 C89 H89 120.0 . . ?
C94 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C94 H94 120.0 . . ?
C89 C94 C93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C87A C88A C83A 120.0 . . ?
C83A C88A H88A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C86A C87A C88A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C84A C85A C86A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C88A C83A H83A 120.0 . . ?
C84A C83A C88A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C90A C91A C92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C90A C89A C94A 120.0 . . ?
C94A C89A H89A 120.0 . . ?
C89A C94A H94A 120.0 . . ?
C89A C94A C93A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C93A C92A C91A 120.0 . . ?
C93A C92A H92A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.629(17)
2 0.371(17)
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, benzene'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
