# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

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

data_g473
_database_code_depnum_ccdc_archive 'CCDC 1551391'
_audit_update_record             
;
2017-05-22 deposited with the CCDC.
2018-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H51 B2 F8 Fe N4 O0.25 P3'
_chemical_formula_weight         1022.31

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   13.2701(4)
_cell_length_b                   18.5437(7)
_cell_length_c                   19.7957(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.102(2)
_cell_angle_gamma                90
_cell_volume                     4870.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9588
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      29.60

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.254
_exptl_absorpt_coefficient_mu    0.479
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            229324
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12081
_reflns_number_gt                10987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+4.0494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12081
_refine_ls_number_parameters     618
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36442(2) 0.70555(2) 0.44169(2) 0.00872(5) Uani 1 1 d . . . . .
P1 P 0.47845(2) 0.79181(2) 0.41329(2) 0.00961(6) Uani 1 1 d . . . . .
P2 P 0.30954(2) 0.70957(2) 0.33112(2) 0.01007(6) Uani 1 1 d . . . . .
P3 P 0.24986(2) 0.79097(2) 0.46872(2) 0.01011(6) Uani 1 1 d . . . . .
B2 B 0.20608(13) 0.54004(9) 0.67798(9) 0.0227(3) Uani 1 1 d . . . . .
B1 B 0.30426(13) 0.39863(9) 0.38935(9) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.30940(9) 0.86477(6) 0.34732(6) 0.0118(2) Uani 1 1 d . . . . .
C2 C 0.41497(9) 0.87373(6) 0.38081(6) 0.0123(2) Uani 1 1 d . . . . .
H2A H 0.4088 0.9080 0.4188 0.015 Uiso 1 1 calc R U . . .
H2B H 0.4596 0.8964 0.3474 0.015 Uiso 1 1 calc R U . . .
C3 C 0.30811(9) 0.80168(6) 0.29641(6) 0.0127(2) Uani 1 1 d . . . . .
H3A H 0.3673 0.8070 0.2671 0.015 Uiso 1 1 calc R U . . .
H3B H 0.2471 0.8067 0.2672 0.015 Uiso 1 1 calc R U . . .
C4 C 0.22650(9) 0.85782(7) 0.40098(6) 0.0135(2) Uani 1 1 d . . . . .
H4A H 0.1624 0.8452 0.3775 0.016 Uiso 1 1 calc R U . . .
H4B H 0.2172 0.9056 0.4222 0.016 Uiso 1 1 calc R U . . .
C5 C 0.28679(10) 0.93400(7) 0.30665(7) 0.0167(2) Uani 1 1 d . . . . .
H5A H 0.3339 0.9378 0.2693 0.025 Uiso 1 1 calc R U . . .
H5B H 0.2945 0.9761 0.3363 0.025 Uiso 1 1 calc R U . . .
H5C H 0.2176 0.9322 0.2886 0.025 Uiso 1 1 calc R U . . .
C6 C 0.51722(10) 0.58055(7) 0.42957(7) 0.0156(2) Uani 1 1 d . . . . .
C7 C 0.58921(12) 0.52151(8) 0.42759(9) 0.0291(3) Uani 1 1 d . . . . .
H7A H 0.6226 0.5214 0.3839 0.044 Uiso 1 1 calc R U . . .
H7B H 0.5538 0.4757 0.4337 0.044 Uiso 1 1 calc R U . . .
H7C H 0.6397 0.5276 0.4639 0.044 Uiso 1 1 calc R U . . .
C8 C 0.21121(10) 0.58427(7) 0.47188(7) 0.0155(2) Uani 1 1 d . . . . .
C9 C 0.13567(11) 0.52967(8) 0.48632(8) 0.0242(3) Uani 1 1 d . . . . .
H9A H 0.0684 0.5489 0.4757 0.036 Uiso 1 1 calc R U . . .
H9B H 0.1401 0.5166 0.5343 0.036 Uiso 1 1 calc R U . . .
H9C H 0.1478 0.4868 0.4587 0.036 Uiso 1 1 calc R U . . .
C10 C 0.41729(10) 0.68268(7) 0.59359(7) 0.0159(2) Uani 1 1 d . . . . .
C11 C 0.43647(12) 0.66865(9) 0.66515(7) 0.0252(3) Uani 1 1 d . . . . .
H11A H 0.5042 0.6855 0.6778 0.038 Uiso 1 1 calc R U . . .
H11B H 0.4316 0.6167 0.6738 0.038 Uiso 1 1 calc R U . . .
H11C H 0.3865 0.6942 0.6920 0.038 Uiso 1 1 calc R U . . .
C1A C 0.56950(9) 0.83039(7) 0.47478(6) 0.0132(2) Uani 1 1 d . . . . .
C2A C 0.61587(10) 0.78629(7) 0.52356(7) 0.0184(3) Uani 1 1 d . . . . .
H2A1 H 0.6002 0.7363 0.5250 0.022 Uiso 1 1 calc R U . . .
C3A C 0.68496(11) 0.81518(9) 0.57019(8) 0.0258(3) Uani 1 1 d . . . . .
H3A1 H 0.7159 0.7849 0.6033 0.031 Uiso 1 1 calc R U . . .
C4A C 0.70854(11) 0.88819(9) 0.56834(9) 0.0281(3) Uani 1 1 d . . . . .
H4A1 H 0.7548 0.9080 0.6006 0.034 Uiso 1 1 calc R U . . .
C5A C 0.66443(11) 0.93214(8) 0.51932(8) 0.0239(3) Uani 1 1 d . . . . .
H5A1 H 0.6815 0.9819 0.5176 0.029 Uiso 1 1 calc R U . . .
C6A C 0.59529(10) 0.90369(7) 0.47268(7) 0.0170(2) Uani 1 1 d . . . . .
H6A H 0.5654 0.9341 0.4393 0.020 Uiso 1 1 calc R U . . .
C1B C 0.56879(9) 0.76332(7) 0.34918(7) 0.0143(2) Uani 1 1 d . . . . .
C2B C 0.57418(10) 0.79312(8) 0.28463(7) 0.0204(3) Uani 1 1 d . . . . .
H2B1 H 0.5296 0.8310 0.2717 0.024 Uiso 1 1 calc R U . . .
C3B C 0.64477(11) 0.76766(10) 0.23888(8) 0.0289(3) Uani 1 1 d . . . . .
H3B1 H 0.6484 0.7886 0.1952 0.035 Uiso 1 1 calc R U . . .
C4B C 0.70955(12) 0.71204(9) 0.25702(9) 0.0313(4) Uani 1 1 d . . . . .
H4B1 H 0.7554 0.6934 0.2251 0.038 Uiso 1 1 calc R U . . .
C5B C 0.70743(12) 0.68351(8) 0.32200(10) 0.0297(4) Uani 1 1 d . . . . .
H5B1 H 0.7530 0.6462 0.3349 0.036 Uiso 1 1 calc R U . . .
C6B C 0.63850(10) 0.70961(7) 0.36807(8) 0.0211(3) Uani 1 1 d . . . . .
H6B H 0.6386 0.6909 0.4128 0.025 Uiso 1 1 calc R U . . .
C1C C 0.37758(9) 0.65764(7) 0.26751(6) 0.0137(2) Uani 1 1 d . . . . .
C2C C 0.39642(10) 0.68507(7) 0.20298(7) 0.0176(3) Uani 1 1 d . . . . .
H2C H 0.3796 0.7336 0.1925 0.021 Uiso 1 1 calc R U . . .
C3C C 0.43975(11) 0.64143(8) 0.15409(7) 0.0227(3) Uani 1 1 d . . . . .
H3C H 0.4531 0.6605 0.1106 0.027 Uiso 1 1 calc R U . . .
C4C C 0.46344(10) 0.57016(8) 0.16875(8) 0.0238(3) Uani 1 1 d . . . . .
H4C H 0.4920 0.5404 0.1351 0.029 Uiso 1 1 calc R U . . .
C5C C 0.44544(10) 0.54234(8) 0.23247(8) 0.0218(3) Uani 1 1 d . . . . .
H5C1 H 0.4622 0.4936 0.2425 0.026 Uiso 1 1 calc R U . . .
C6C C 0.40277(10) 0.58573(7) 0.28176(7) 0.0171(2) Uani 1 1 d . . . . .
H6C H 0.3907 0.5665 0.3253 0.021 Uiso 1 1 calc R U . . .
C1D C 0.18113(9) 0.67513(7) 0.31542(6) 0.0130(2) Uani 1 1 d . . . . .
C2D C 0.16404(10) 0.60057(7) 0.31912(7) 0.0160(2) Uani 1 1 d . . . . .
H2D H 0.2190 0.5689 0.3281 0.019 Uiso 1 1 calc R U . . .
C3D C 0.06776(10) 0.57250(7) 0.30988(7) 0.0188(3) Uani 1 1 d . . . . .
H3D H 0.0573 0.5219 0.3125 0.023 Uiso 1 1 calc R U . . .
C4D C -0.01346(10) 0.61818(8) 0.29673(7) 0.0211(3) Uani 1 1 d . . . . .
H4D H -0.0795 0.5991 0.2909 0.025 Uiso 1 1 calc R U . . .
C5D C 0.00279(11) 0.69180(8) 0.29224(8) 0.0246(3) Uani 1 1 d . . . . .
H5D H -0.0524 0.7232 0.2831 0.030 Uiso 1 1 calc R U . . .
C6D C 0.09947(10) 0.72033(7) 0.30096(8) 0.0201(3) Uani 1 1 d . . . . .
H6D H 0.1098 0.7708 0.2970 0.024 Uiso 1 1 calc R U . . .
C1E C 0.12617(9) 0.75646(7) 0.49239(6) 0.0135(2) Uani 1 1 d . . . . .
C2E C 0.03712(11) 0.76858(10) 0.45623(8) 0.0275(3) Uani 1 1 d . . . . .
H2E H 0.0375 0.7980 0.4169 0.033 Uiso 1 1 calc R U . . .
C3E C -0.05305(12) 0.73774(11) 0.47738(9) 0.0362(4) Uani 1 1 d . . . . .
H3E H -0.1135 0.7463 0.4522 0.043 Uiso 1 1 calc R U . . .
C4E C -0.05546(11) 0.69497(9) 0.53449(8) 0.0265(3) Uani 1 1 d . . . . .
H4E H -0.1169 0.6738 0.5483 0.032 Uiso 1 1 calc R U . . .
C5E C 0.03298(11) 0.68333(8) 0.57134(7) 0.0207(3) Uani 1 1 d . . . . .
H5E H 0.0321 0.6543 0.6109 0.025 Uiso 1 1 calc R U . . .
C6E C 0.12288(10) 0.71392(7) 0.55071(7) 0.0162(2) Uani 1 1 d . . . . .
H6E H 0.1829 0.7058 0.5765 0.019 Uiso 1 1 calc R U . . .
C1F C 0.27845(9) 0.84916(6) 0.54233(6) 0.0126(2) Uani 1 1 d . . . . .
C2F C 0.20158(10) 0.88901(7) 0.57259(7) 0.0194(3) Uani 1 1 d . . . . .
H2F H 0.1341 0.8846 0.5562 0.023 Uiso 1 1 calc R U . . .
C3F C 0.22356(11) 0.93502(8) 0.62654(8) 0.0228(3) Uani 1 1 d . . . . .
H3F H 0.1707 0.9611 0.6471 0.027 Uiso 1 1 calc R U . . .
C4F C 0.32189(11) 0.94319(7) 0.65067(7) 0.0189(3) Uani 1 1 d . . . . .
H4F H 0.3366 0.9754 0.6869 0.023 Uiso 1 1 calc R U . . .
C5F C 0.39826(10) 0.90395(7) 0.62135(7) 0.0175(2) Uani 1 1 d . . . . .
H5F H 0.4657 0.9090 0.6375 0.021 Uiso 1 1 calc R U . . .
C6F C 0.37618(10) 0.85696(7) 0.56798(6) 0.0149(2) Uani 1 1 d . . . . .
H6F H 0.4291 0.8297 0.5488 0.018 Uiso 1 1 calc R U . . .
C1S C 0.39510(11) 0.62143(8) 0.83943(7) 0.0227(3) Uani 1 1 d . . . . .
C2S C 0.29152(13) 0.62772(10) 0.85958(11) 0.0378(4) Uani 1 1 d . . . . .
H2S1 H 0.2843 0.6075 0.9050 0.057 Uiso 1 1 calc R U . . .
H2S2 H 0.2480 0.6012 0.8276 0.057 Uiso 1 1 calc R U . . .
H2S3 H 0.2719 0.6787 0.8598 0.057 Uiso 1 1 calc R U . . .
F4 F 0.29599(8) 0.37841(5) 0.45686(5) 0.0316(2) Uani 1 1 d . . . . .
F2 F 0.32508(8) 0.33850(5) 0.35012(5) 0.0352(2) Uani 1 1 d . . . . .
F6 F 0.18974(9) 0.47703(5) 0.64093(6) 0.0384(2) Uani 1 1 d . . . . .
F7 F 0.11870(8) 0.55720(5) 0.71196(6) 0.0376(2) Uani 1 1 d . . . . .
F5 F 0.23148(7) 0.59499(5) 0.63312(5) 0.0290(2) Uani 1 1 d . . . . .
F8 F 0.28544(8) 0.52886(7) 0.72337(6) 0.0444(3) Uani 1 1 d . . . . .
F3 F 0.21435(10) 0.42896(8) 0.36751(6) 0.0569(4) Uani 1 1 d . . . . .
F1 F 0.38254(12) 0.44759(7) 0.38413(8) 0.0632(4) Uani 1 1 d . . . . .
N1 N 0.46250(8) 0.62798(6) 0.42925(5) 0.01189(19) Uani 1 1 d . . . . .
N2 N 0.26776(8) 0.62847(6) 0.45961(5) 0.0124(2) Uani 1 1 d . . . . .
N3 N 0.40213(8) 0.69579(6) 0.53792(5) 0.0128(2) Uani 1 1 d . . . . .
N1S N 0.47807(10) 0.61731(8) 0.82420(7) 0.0299(3) Uani 1 1 d . . . . .
O1W O 0.4476(9) 0.5326(7) 0.9950(5) 0.123(4) Uani 0.25 1 d . U P A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.9575(11) . ?
Fe1 N1 1.9587(11) . ?
Fe1 N3 1.9687(11) . ?
Fe1 P3 2.2667(3) . ?
Fe1 P1 2.2798(3) . ?
Fe1 P2 2.2946(4) . ?
P1 C1B 1.8401(13) . ?
P1 C1A 1.8430(13) . ?
P1 C2 1.8465(12) . ?
P2 C1C 1.8363(13) . ?
P2 C1D 1.8406(12) . ?
P2 C3 1.8411(12) . ?
P3 C1E 1.8310(13) . ?
P3 C1F 1.8467(13) . ?
P3 C4 1.8479(12) . ?
B2 F8 1.387(2) . ?
B2 F7 1.3886(19) . ?
B2 F6 1.394(2) . ?
B2 F5 1.3972(17) . ?
B1 F3 1.381(2) . ?
B1 F1 1.385(2) . ?
B1 F2 1.3896(19) . ?
B1 F4 1.3944(19) . ?
C1 C5 1.5418(16) . ?
C1 C3 1.5441(17) . ?
C1 C2 1.5472(17) . ?
C1 C4 1.5493(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N1 1.1404(17) . ?
C6 C7 1.4541(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.1405(17) . ?
C8 C9 1.4569(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.1426(17) . ?
C10 C11 1.4578(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1A C2A 1.3990(18) . ?
C1A C6A 1.4025(17) . ?
C2A C3A 1.3953(19) . ?
C2A H2A1 0.9500 . ?
C3A C4A 1.390(2) . ?
C3A H3A1 0.9500 . ?
C4A C5A 1.388(2) . ?
C4A H4A1 0.9500 . ?
C5A C6A 1.3927(19) . ?
C5A H5A1 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3953(19) . ?
C1B C6B 1.4051(19) . ?
C2B C3B 1.398(2) . ?
C2B H2B1 0.9500 . ?
C3B C4B 1.386(3) . ?
C3B H3B1 0.9500 . ?
C4B C5B 1.392(3) . ?
C4B H4B1 0.9500 . ?
C5B C6B 1.391(2) . ?
C5B H5B1 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C2C 1.4020(18) . ?
C1C C6C 1.4022(18) . ?
C2C C3C 1.3940(19) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.388(2) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.388(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.3934(19) . ?
C5C H5C1 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C6D 1.3952(18) . ?
C1D C2D 1.4033(18) . ?
C2D C3D 1.3884(18) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.391(2) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.385(2) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.3954(19) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C2E 1.3881(19) . ?
C1E C6E 1.3997(18) . ?
C2E C3E 1.398(2) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.382(2) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.387(2) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3894(18) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C6F 1.3911(17) . ?
C1F C2F 1.4032(17) . ?
C2F C3F 1.3935(19) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.389(2) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.3843(19) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.3961(18) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C1S N1S 1.150(2) . ?
C1S C2S 1.443(2) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

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
N2 Fe1 N1 85.75(4) . . ?
N2 Fe1 N3 84.99(4) . . ?
N1 Fe1 N3 84.08(4) . . ?
N2 Fe1 P3 91.30(3) . . ?
N1 Fe1 P3 173.34(3) . . ?
N3 Fe1 P3 89.71(3) . . ?
N2 Fe1 P1 175.88(3) . . ?
N1 Fe1 P1 92.20(3) . . ?
N3 Fe1 P1 98.37(3) . . ?
P3 Fe1 P1 91.104(13) . . ?
N2 Fe1 P2 89.97(3) . . ?
N1 Fe1 P2 95.94(3) . . ?
N3 Fe1 P2 174.95(3) . . ?
P3 Fe1 P2 90.028(12) . . ?
P1 Fe1 P2 86.678(12) . . ?
C1B P1 C1A 98.02(6) . . ?
C1B P1 C2 107.15(6) . . ?
C1A P1 C2 101.51(6) . . ?
C1B P1 Fe1 114.39(4) . . ?
C1A P1 Fe1 122.64(4) . . ?
C2 P1 Fe1 111.25(4) . . ?
C1C P2 C1D 99.67(6) . . ?
C1C P2 C3 103.43(6) . . ?
C1D P2 C3 104.83(6) . . ?
C1C P2 Fe1 119.07(4) . . ?
C1D P2 Fe1 115.19(4) . . ?
C3 P2 Fe1 112.77(4) . . ?
C1E P3 C1F 100.01(6) . . ?
C1E P3 C4 106.35(6) . . ?
C1F P3 C4 102.11(6) . . ?
C1E P3 Fe1 115.13(4) . . ?
C1F P3 Fe1 117.78(4) . . ?
C4 P3 Fe1 113.66(4) . . ?
F8 B2 F7 110.56(14) . . ?
F8 B2 F6 108.91(13) . . ?
F7 B2 F6 108.91(13) . . ?
F8 B2 F5 109.35(13) . . ?
F7 B2 F5 110.77(13) . . ?
F6 B2 F5 108.29(13) . . ?
F3 B1 F1 110.76(15) . . ?
F3 B1 F2 109.37(14) . . ?
F1 B1 F2 109.08(14) . . ?
F3 B1 F4 109.03(13) . . ?
F1 B1 F4 108.71(14) . . ?
F2 B1 F4 109.87(13) . . ?
C5 C1 C3 106.89(10) . . ?
C5 C1 C2 107.45(10) . . ?
C3 C1 C2 111.08(10) . . ?
C5 C1 C4 107.07(10) . . ?
C3 C1 C4 112.66(10) . . ?
C2 C1 C4 111.36(10) . . ?
C1 C2 P1 117.66(8) . . ?
C1 C2 H2A 107.9 . . ?
P1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
P1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C1 C3 P2 117.35(8) . . ?
C1 C3 H3A 108.0 . . ?
P2 C3 H3A 108.0 . . ?
C1 C3 H3B 108.0 . . ?
P2 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C1 C4 P3 116.22(8) . . ?
C1 C4 H4A 108.2 . . ?
P3 C4 H4A 108.2 . . ?
C1 C4 H4B 108.2 . . ?
P3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 177.56(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 177.61(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 177.99(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2A C1A C6A 118.86(12) . . ?
C2A C1A P1 120.20(10) . . ?
C6A C1A P1 120.92(10) . . ?
C3A C2A C1A 120.45(13) . . ?
C3A C2A H2A1 119.8 . . ?
C1A C2A H2A1 119.8 . . ?
C4A C3A C2A 120.13(14) . . ?
C4A C3A H3A1 119.9 . . ?
C2A C3A H3A1 119.9 . . ?
C5A C4A C3A 119.87(13) . . ?
C5A C4A H4A1 120.1 . . ?
C3A C4A H4A1 120.1 . . ?
C4A C5A C6A 120.30(13) . . ?
C4A C5A H5A1 119.8 . . ?
C6A C5A H5A1 119.8 . . ?
C5A C6A C1A 120.37(13) . . ?
C5A C6A H6A 119.8 . . ?
C1A C6A H6A 119.8 . . ?
C2B C1B C6B 118.65(12) . . ?
C2B C1B P1 124.30(10) . . ?
C6B C1B P1 117.02(10) . . ?
C1B C2B C3B 120.43(14) . . ?
C1B C2B H2B1 119.8 . . ?
C3B C2B H2B1 119.8 . . ?
C4B C3B C2B 120.25(15) . . ?
C4B C3B H3B1 119.9 . . ?
C2B C3B H3B1 119.9 . . ?
C3B C4B C5B 119.94(14) . . ?
C3B C4B H4B1 120.0 . . ?
C5B C4B H4B1 120.0 . . ?
C6B C5B C4B 119.93(15) . . ?
C6B C5B H5B1 120.0 . . ?
C4B C5B H5B1 120.0 . . ?
C5B C6B C1B 120.67(15) . . ?
C5B C6B H6B 119.7 . . ?
C1B C6B H6B 119.7 . . ?
C2C C1C C6C 118.84(12) . . ?
C2C C1C P2 122.22(10) . . ?
C6C C1C P2 118.64(10) . . ?
C3C C2C C1C 120.34(13) . . ?
C3C C2C H2C 119.8 . . ?
C1C C2C H2C 119.8 . . ?
C4C C3C C2C 120.16(14) . . ?
C4C C3C H3C 119.9 . . ?
C2C C3C H3C 119.9 . . ?
C5C C4C C3C 120.13(13) . . ?
C5C C4C H4C 119.9 . . ?
C3C C4C H4C 119.9 . . ?
C4C C5C C6C 120.08(13) . . ?
C4C C5C H5C1 120.0 . . ?
C6C C5C H5C1 120.0 . . ?
C5C C6C C1C 120.45(13) . . ?
C5C C6C H6C 119.8 . . ?
C1C C6C H6C 119.8 . . ?
C6D C1D C2D 118.49(12) . . ?
C6D C1D P2 122.62(10) . . ?
C2D C1D P2 118.89(9) . . ?
C3D C2D C1D 120.78(12) . . ?
C3D C2D H2D 119.6 . . ?
C1D C2D H2D 119.6 . . ?
C2D C3D C4D 120.26(13) . . ?
C2D C3D H3D 119.9 . . ?
C4D C3D H3D 119.9 . . ?
C5D C4D C3D 119.40(13) . . ?
C5D C4D H4D 120.3 . . ?
C3D C4D H4D 120.3 . . ?
C4D C5D C6D 120.64(13) . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D H5D 119.7 . . ?
C1D C6D C5D 120.41(13) . . ?
C1D C6D H6D 119.8 . . ?
C5D C6D H6D 119.8 . . ?
C2E C1E C6E 118.48(12) . . ?
C2E C1E P3 124.74(10) . . ?
C6E C1E P3 116.77(9) . . ?
C1E C2E C3E 120.30(14) . . ?
C1E C2E H2E 119.9 . . ?
C3E C2E H2E 119.9 . . ?
C4E C3E C2E 120.89(14) . . ?
C4E C3E H3E 119.6 . . ?
C2E C3E H3E 119.6 . . ?
C3E C4E C5E 119.15(13) . . ?
C3E C4E H4E 120.4 . . ?
C5E C4E H4E 120.4 . . ?
C4E C5E C6E 120.30(13) . . ?
C4E C5E H5E 119.8 . . ?
C6E C5E H5E 119.8 . . ?
C5E C6E C1E 120.87(13) . . ?
C5E C6E H6E 119.6 . . ?
C1E C6E H6E 119.6 . . ?
C6F C1F C2F 118.02(12) . . ?
C6F C1F P3 121.65(9) . . ?
C2F C1F P3 120.30(10) . . ?
C3F C2F C1F 120.43(13) . . ?
C3F C2F H2F 119.8 . . ?
C1F C2F H2F 119.8 . . ?
C4F C3F C2F 120.78(13) . . ?
C4F C3F H3F 119.6 . . ?
C2F C3F H3F 119.6 . . ?
C5F C4F C3F 119.27(12) . . ?
C5F C4F H4F 120.4 . . ?
C3F C4F H4F 120.4 . . ?
C4F C5F C6F 120.04(12) . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C1F C6F C5F 121.45(12) . . ?
C1F C6F H6F 119.3 . . ?
C5F C6F H6F 119.3 . . ?
N1S C1S C2S 178.80(18) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C6 N1 Fe1 171.99(10) . . ?
C8 N2 Fe1 178.05(11) . . ?
C10 N3 Fe1 171.75(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 P1 -163.59(9) . . . . ?
C3 C1 C2 P1 -47.01(12) . . . . ?
C4 C1 C2 P1 79.45(11) . . . . ?
C1B P1 C2 C1 99.06(10) . . . . ?
C1A P1 C2 C1 -158.71(9) . . . . ?
Fe1 P1 C2 C1 -26.65(10) . . . . ?
C5 C1 C3 P2 -169.06(9) . . . . ?
C2 C1 C3 P2 74.01(12) . . . . ?
C4 C1 C3 P2 -51.72(13) . . . . ?
C1C P2 C3 C1 -148.78(9) . . . . ?
C1D P2 C3 C1 107.22(10) . . . . ?
Fe1 P2 C3 C1 -18.84(10) . . . . ?
C5 C1 C4 P3 -167.13(9) . . . . ?
C3 C1 C4 P3 75.64(12) . . . . ?
C2 C1 C4 P3 -49.93(12) . . . . ?
C1E P3 C4 C1 -148.26(9) . . . . ?
C1F P3 C4 C1 107.37(10) . . . . ?
Fe1 P3 C4 C1 -20.54(10) . . . . ?
C1B P1 C1A C2A -86.94(11) . . . . ?
C2 P1 C1A C2A 163.63(11) . . . . ?
Fe1 P1 C1A C2A 38.90(12) . . . . ?
C1B P1 C1A C6A 91.59(11) . . . . ?
C2 P1 C1A C6A -17.84(12) . . . . ?
Fe1 P1 C1A C6A -142.58(9) . . . . ?
C6A C1A C2A C3A 1.4(2) . . . . ?
P1 C1A C2A C3A 179.91(11) . . . . ?
C1A C2A C3A C4A -0.2(2) . . . . ?
C2A C3A C4A C5A -1.0(2) . . . . ?
C3A C4A C5A C6A 1.1(2) . . . . ?
C4A C5A C6A C1A 0.0(2) . . . . ?
C2A C1A C6A C5A -1.3(2) . . . . ?
P1 C1A C6A C5A -179.81(11) . . . . ?
C1A P1 C1B C2B -113.63(12) . . . . ?
C2 P1 C1B C2B -8.89(13) . . . . ?
Fe1 P1 C1B C2B 114.92(11) . . . . ?
C1A P1 C1B C6B 64.19(11) . . . . ?
C2 P1 C1B C6B 168.93(10) . . . . ?
Fe1 P1 C1B C6B -67.26(11) . . . . ?
C6B C1B C2B C3B 2.8(2) . . . . ?
P1 C1B C2B C3B -179.44(11) . . . . ?
C1B C2B C3B C4B 0.6(2) . . . . ?
C2B C3B C4B C5B -2.8(2) . . . . ?
C3B C4B C5B C6B 1.7(2) . . . . ?
C4B C5B C6B C1B 1.8(2) . . . . ?
C2B C1B C6B C5B -3.9(2) . . . . ?
P1 C1B C6B C5B 178.10(11) . . . . ?
C1D P2 C1C C2C 94.33(11) . . . . ?
C3 P2 C1C C2C -13.59(12) . . . . ?
Fe1 P2 C1C C2C -139.59(9) . . . . ?
C1D P2 C1C C6C -79.33(11) . . . . ?
C3 P2 C1C C6C 172.75(10) . . . . ?
Fe1 P2 C1C C6C 46.74(11) . . . . ?
C6C C1C C2C C3C -0.21(19) . . . . ?
P2 C1C C2C C3C -173.86(10) . . . . ?
C1C C2C C3C C4C 0.8(2) . . . . ?
C2C C3C C4C C5C -0.9(2) . . . . ?
C3C C4C C5C C6C 0.5(2) . . . . ?
C4C C5C C6C C1C 0.1(2) . . . . ?
C2C C1C C6C C5C -0.23(19) . . . . ?
P2 C1C C6C C5C 173.66(10) . . . . ?
C1C P2 C1D C6D -124.82(12) . . . . ?
C3 P2 C1D C6D -18.03(13) . . . . ?
Fe1 P2 C1D C6D 106.51(11) . . . . ?
C1C P2 C1D C2D 56.22(11) . . . . ?
C3 P2 C1D C2D 163.01(10) . . . . ?
Fe1 P2 C1D C2D -72.45(11) . . . . ?
C6D C1D C2D C3D -1.2(2) . . . . ?
P2 C1D C2D C3D 177.82(10) . . . . ?
C1D C2D C3D C4D 0.0(2) . . . . ?
C2D C3D C4D C5D 0.7(2) . . . . ?
C3D C4D C5D C6D -0.2(2) . . . . ?
C2D C1D C6D C5D 1.7(2) . . . . ?
P2 C1D C6D C5D -177.29(12) . . . . ?
C4D C5D C6D C1D -1.0(2) . . . . ?
C1F P3 C1E C2E 117.47(13) . . . . ?
C4 P3 C1E C2E 11.58(14) . . . . ?
Fe1 P3 C1E C2E -115.26(13) . . . . ?
C1F P3 C1E C6E -63.62(11) . . . . ?
C4 P3 C1E C6E -169.51(10) . . . . ?
Fe1 P3 C1E C6E 63.65(11) . . . . ?
C6E C1E C2E C3E -1.1(2) . . . . ?
P3 C1E C2E C3E 177.83(14) . . . . ?
C1E C2E C3E C4E 0.2(3) . . . . ?
C2E C3E C4E C5E 0.6(3) . . . . ?
C3E C4E C5E C6E -0.5(2) . . . . ?
C4E C5E C6E C1E -0.4(2) . . . . ?
C2E C1E C6E C5E 1.2(2) . . . . ?
P3 C1E C6E C5E -177.79(10) . . . . ?
C1E P3 C1F C6F 144.88(11) . . . . ?
C4 P3 C1F C6F -105.84(11) . . . . ?
Fe1 P3 C1F C6F 19.39(12) . . . . ?
C1E P3 C1F C2F -37.40(12) . . . . ?
C4 P3 C1F C2F 71.88(12) . . . . ?
Fe1 P3 C1F C2F -162.88(9) . . . . ?
C6F C1F C2F C3F 0.2(2) . . . . ?
P3 C1F C2F C3F -177.59(11) . . . . ?
C1F C2F C3F C4F 1.0(2) . . . . ?
C2F C3F C4F C5F -1.2(2) . . . . ?
C3F C4F C5F C6F 0.2(2) . . . . ?
C2F C1F C6F C5F -1.24(19) . . . . ?
P3 C1F C6F C5F 176.54(10) . . . . ?
C4F C5F C6F C1F 1.0(2) . . . . ?

_refine_diff_density_max         0.924
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.055

