# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_od4
_database_code_depnum_ccdc_archive 'CCDC 1443227'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_vrf_PLAT430_od4                 
; 
PROBLEM: Short Inter D...A Contact O1S .. O1S
RESPONSE: 
Solvate molecule is equaly disordered over two sites.
;

_audit_creation_date             2015-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H30 B2 Cl F2 Fe N6 O7 P, 0.5(C4 H10 O)'
_chemical_formula_sum            'C44 H35 B2 Cl F2 Fe N6 O7.50 P'
_chemical_formula_weight         949.67
_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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3200(13)
_cell_length_b                   13.7730(18)
_cell_length_c                   13.8321(17)
_cell_angle_alpha                116.261(3)
_cell_angle_beta                 91.671(3)
_cell_angle_gamma                95.321(4)
_cell_volume                     2089.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.80
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABs (Sheldrick, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.647
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8961
_reflns_number_total             11049
_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       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+1.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1012
_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. Others
 Fixed Sof: O1S(0.5) C1SA(0.5) H1SA(0.5) H1SB(0.5) C2SA(0.5) H2SA(0.5)
 H2SB(0.5) H2SC(0.5) C1SB(0.5) H1SC(0.5) H1SD(0.5) C2SB(0.5) H2SD(0.5)
 H2SE(0.5) H2SF(0.5)
3.a Riding coordinates:
 C1SA(H1SA,H1SB), C1SB(H1SC,H1SD)
3.b Me refined with riding coordinates:
 C2SA(H2SA,H2SB,H2SC), C2SB(H2SD,H2SE,H2SF)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.71380(2) 0.33475(2) 0.14619(2) 0.01295(7) Uani 1 1 d . . . . .
P1 P 0.41471(4) 0.22197(4) 0.26910(4) 0.01650(10) Uani 1 1 d . . . . .
Cl1 Cl 0.66333(4) 0.14599(4) 0.33000(4) 0.02231(11) Uani 1 1 d . . . . .
F1 F 0.41201(9) 0.42974(9) 0.06545(9) 0.0185(2) Uani 1 1 d . . . . .
F2 F 1.01523(9) 0.24021(10) 0.22935(9) 0.0214(2) Uani 1 1 d . . . . .
O1 O 0.48934(10) 0.36982(11) 0.17899(10) 0.0161(3) Uani 1 1 d . . . . .
O2 O 0.82868(11) 0.20216(11) 0.21900(11) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.53525(10) 0.30584(11) -0.00782(10) 0.0160(3) Uani 1 1 d . . . . .
O4 O 0.92068(11) 0.24971(11) 0.08849(11) 0.0186(3) Uani 1 1 d . . . . .
O5 O 0.59271(10) 0.49437(11) 0.12419(11) 0.0165(3) Uani 1 1 d . . . . .
O6 O 0.91789(11) 0.38659(11) 0.27678(11) 0.0178(3) Uani 1 1 d . . . . .
O7 O 0.41600(12) 0.14498(12) 0.31676(12) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.55353(15) 0.26055(15) 0.24435(14) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.64993(16) 0.21380(15) 0.25402(15) 0.0157(4) Uani 1 1 d . . . . .
C3 C 0.68838(15) 0.23134(15) -0.08020(15) 0.0149(4) Uani 1 1 d . . . . .
C4 C 0.79731(15) 0.21348(15) -0.05267(15) 0.0153(4) Uani 1 1 d . . . . .
C5 C 0.74954(15) 0.56296(15) 0.23502(15) 0.0151(4) Uani 1 1 d . . . . .
C6 C 0.84228(15) 0.53137(15) 0.27795(15) 0.0156(4) Uani 1 1 d . . . . .
C7 C 0.64688(15) 0.21420(16) -0.18891(15) 0.0159(4) Uani 1 1 d . . . . .
C8 C 0.62607(17) 0.11118(18) -0.27608(17) 0.0244(4) Uani 1 1 d . . . . .
H8 H 0.6351 0.0479 -0.2669 0.029 Uiso 1 1 calc R . . . .
C9 C 0.59181(19) 0.1018(2) -0.37700(18) 0.0335(6) Uani 1 1 d . . . . .
H9 H 0.5782 0.0316 -0.4369 0.040 Uiso 1 1 calc R . . . .
C10 C 0.57739(19) 0.1924(2) -0.39109(18) 0.0349(6) Uani 1 1 d . . . . .
H10 H 0.5546 0.1849 -0.4605 0.042 Uiso 1 1 calc R . . . .
C11 C 0.59602(19) 0.2944(2) -0.30418(19) 0.0309(5) Uani 1 1 d . . . . .
H11 H 0.5854 0.3572 -0.3137 0.037 Uiso 1 1 calc R . . . .
C12 C 0.63014(17) 0.30581(18) -0.20288(17) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.6421 0.3762 -0.1431 0.028 Uiso 1 1 calc R . . . .
C13 C 0.86990(16) 0.14438(16) -0.13145(15) 0.0171(4) Uani 1 1 d . . . . .
C14 C 0.83579(18) 0.03517(17) -0.19731(18) 0.0255(4) Uani 1 1 d . . . . .
H14 H 0.7657 0.0039 -0.1916 0.031 Uiso 1 1 calc R . . . .
C15 C 0.9044(2) -0.02865(19) -0.27185(19) 0.0325(5) Uani 1 1 d . . . . .
H15 H 0.8813 -0.1037 -0.3166 0.039 Uiso 1 1 calc R . . . .
C16 C 1.00533(19) 0.0167(2) -0.28081(19) 0.0316(5) Uani 1 1 d . . . . .
H16 H 1.0513 -0.0266 -0.3329 0.038 Uiso 1 1 calc R . . . .
C17 C 1.04003(18) 0.1249(2) -0.21445(19) 0.0306(5) Uani 1 1 d . . . . .
H17 H 1.1104 0.1556 -0.2201 0.037 Uiso 1 1 calc R . . . .
C18 C 0.97303(17) 0.18916(18) -0.13949(17) 0.0242(4) Uani 1 1 d . . . . .
H18 H 0.9975 0.2637 -0.0936 0.029 Uiso 1 1 calc R . . . .
C19 C 0.72586(15) 0.67657(15) 0.27401(15) 0.0162(4) Uani 1 1 d . . . . .
C20 C 0.74857(17) 0.74890(17) 0.38344(16) 0.0214(4) Uani 1 1 d . . . . .
H20 H 0.7789 0.7243 0.4314 0.026 Uiso 1 1 calc R . . . .
C21 C 0.72717(19) 0.85655(17) 0.42268(18) 0.0261(5) Uani 1 1 d . . . . .
H21 H 0.7425 0.9053 0.4972 0.031 Uiso 1 1 calc R . . . .
C22 C 0.68362(18) 0.89230(17) 0.35315(19) 0.0268(5) Uani 1 1 d . . . . .
H22 H 0.6696 0.9661 0.3797 0.032 Uiso 1 1 calc R . . . .
C23 C 0.66006(17) 0.82120(17) 0.24444(17) 0.0223(4) Uani 1 1 d . . . . .
H23 H 0.6295 0.8465 0.1971 0.027 Uiso 1 1 calc R . . . .
C24 C 0.68071(15) 0.71374(16) 0.20439(16) 0.0185(4) Uani 1 1 d . . . . .
H24 H 0.6643 0.6654 0.1299 0.022 Uiso 1 1 calc R . . . .
C25 C 0.93763(16) 0.60846(16) 0.34331(16) 0.0181(4) Uani 1 1 d . . . . .
C26 C 0.97341(17) 0.61665(18) 0.44341(16) 0.0228(4) Uani 1 1 d . . . . .
H26 H 0.9392 0.5692 0.4696 0.027 Uiso 1 1 calc R . . . .
C27 C 1.05938(18) 0.69454(19) 0.50448(17) 0.0274(5) Uani 1 1 d . . . . .
H27 H 1.0825 0.7019 0.5738 0.033 Uiso 1 1 calc R . . . .
C28 C 1.11159(19) 0.76127(19) 0.46578(19) 0.0310(5) Uani 1 1 d . . . . .
H28 H 1.1712 0.8134 0.5079 0.037 Uiso 1 1 calc R . . . .
C29 C 1.0778(2) 0.7529(2) 0.3660(2) 0.0368(6) Uani 1 1 d . . . . .
H29 H 1.1144 0.7984 0.3389 0.044 Uiso 1 1 calc R . . . .
C30 C 0.98976(19) 0.6773(2) 0.30586(19) 0.0298(5) Uani 1 1 d . . . . .
H30 H 0.9649 0.6726 0.2381 0.036 Uiso 1 1 calc R . . . .
C31 C 0.34438(16) 0.16530(16) 0.13776(16) 0.0188(4) Uani 1 1 d . . . . .
C32 C 0.23253(17) 0.16742(18) 0.12474(18) 0.0258(4) Uani 1 1 d . . . . .
H32 H 0.1935 0.2064 0.1858 0.031 Uiso 1 1 calc R . . . .
C33 C 0.17773(19) 0.11269(19) 0.0228(2) 0.0312(5) Uani 1 1 d . . . . .
H33 H 0.1012 0.1140 0.0140 0.037 Uiso 1 1 calc R . . . .
C34 C 0.2342(2) 0.05644(18) -0.06583(19) 0.0309(5) Uani 1 1 d . . . . .
H34 H 0.1963 0.0190 -0.1356 0.037 Uiso 1 1 calc R . . . .
C35 C 0.34552(19) 0.05398(17) -0.05404(17) 0.0274(5) Uani 1 1 d . . . . .
H35 H 0.3841 0.0153 -0.1155 0.033 Uiso 1 1 calc R . . . .
C36 C 0.40075(17) 0.10798(16) 0.04745(16) 0.0215(4) Uani 1 1 d . . . . .
H36 H 0.4772 0.1060 0.0557 0.026 Uiso 1 1 calc R . . . .
C37 C 0.36440(16) 0.34678(16) 0.35756(16) 0.0195(4) Uani 1 1 d . . . . .
C38 C 0.38499(17) 0.37840(18) 0.46770(17) 0.0244(4) Uani 1 1 d . . . . .
H38 H 0.4239 0.3353 0.4912 0.029 Uiso 1 1 calc R . . . .
C39 C 0.34818(19) 0.47324(19) 0.54271(18) 0.0306(5) Uani 1 1 d . . . . .
H39 H 0.3636 0.4960 0.6178 0.037 Uiso 1 1 calc R . . . .
C40 C 0.2894(2) 0.53455(18) 0.50878(19) 0.0317(5) Uani 1 1 d . . . . .
H40 H 0.2626 0.5982 0.5606 0.038 Uiso 1 1 calc R . . . .
C41 C 0.26930(19) 0.50387(18) 0.40016(19) 0.0301(5) Uani 1 1 d . . . . .
H41 H 0.2290 0.5466 0.3773 0.036 Uiso 1 1 calc R . . . .
C42 C 0.30783(17) 0.41071(17) 0.32395(18) 0.0242(4) Uani 1 1 d . . . . .
H42 H 0.2956 0.3907 0.2490 0.029 Uiso 1 1 calc R . . . .
B1 B 0.50728(18) 0.40033(18) 0.08872(17) 0.0164(4) Uani 1 1 d . . . . .
B2 B 0.92148(18) 0.26980(19) 0.20256(18) 0.0186(4) Uani 1 1 d . . . . .
N1 N 0.57624(12) 0.32763(12) 0.20150(12) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.73108(13) 0.23426(13) 0.20464(12) 0.0155(3) Uani 1 1 d . . . . .
N3 N 0.63597(12) 0.27844(13) 0.00668(12) 0.0143(3) Uani 1 1 d . . . . .
N4 N 0.82314(13) 0.26629(13) 0.05167(13) 0.0156(3) Uani 1 1 d . . . . .
N5 N 0.68806(12) 0.47639(13) 0.16333(12) 0.0145(3) Uani 1 1 d . . . . .
N6 N 0.83145(13) 0.42699(13) 0.24846(12) 0.0153(3) Uani 1 1 d . . . . .
O1S O 0.0078(4) 0.5018(4) -0.0311(3) 0.0494(10) Uiso 0.5 1 d . . P . .
C1SA C 0.1086(5) 0.4901(5) 0.0278(5) 0.0417(12) Uiso 0.5 1 d . . P A 1
H1SA H 0.1463 0.5627 0.0586 0.050 Uiso 0.5 1 d R . P A 1
H1SB H 0.1497 0.4486 -0.0317 0.050 Uiso 0.5 1 d R . P A 1
C2SA C 0.1417(4) 0.4524(4) 0.1096(4) 0.0398(12) Uiso 0.5 1 d . . P A 1
H2SA H 0.2203 0.4462 0.1091 0.060 Uiso 0.5 1 calc R . P A 1
H2SB H 0.1253 0.5052 0.1817 0.060 Uiso 0.5 1 calc R . P A 1
H2SC H 0.1011 0.3812 0.0916 0.060 Uiso 0.5 1 calc R . P A 1
C1SB C 0.0509(6) 0.4844(5) 0.0523(5) 0.0454(13) Uiso 0.5 1 d . . P A 2
H1SC H 0.0053 0.4274 0.0587 0.054 Uiso 0.5 1 d R . P A 2
H1SD H 0.0522 0.5495 0.1191 0.054 Uiso 0.5 1 d R . P A 2
C2SB C 0.1631(6) 0.4541(6) 0.0354(6) 0.0581(17) Uiso 0.5 1 d . . P A 2
H2SD H 0.1937 0.4505 0.0997 0.087 Uiso 0.5 1 calc R . P A 2
H2SE H 0.1614 0.3829 -0.0274 0.087 Uiso 0.5 1 calc R . P A 2
H2SF H 0.2085 0.5090 0.0228 0.087 Uiso 0.5 1 calc R . P A 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 N1 1.8916(16) . ?
Fe1 N2 1.9105(16) . ?
Fe1 N3 1.9168(16) . ?
Fe1 N4 1.9132(16) . ?
Fe1 N5 1.9163(16) . ?
Fe1 N6 1.9144(16) . ?
P1 O7 1.4767(15) . ?
P1 C1 1.831(2) . ?
P1 C31 1.786(2) . ?
P1 C37 1.794(2) . ?
Cl1 C2 1.7002(19) . ?
F1 B1 1.352(2) . ?
F2 B2 1.354(2) . ?
O1 B1 1.499(2) . ?
O1 N1 1.3552(19) . ?
O2 B2 1.494(3) . ?
O2 N2 1.358(2) . ?
O3 B1 1.472(2) . ?
O3 N3 1.3645(19) . ?
O4 B2 1.476(3) . ?
O4 N4 1.3689(19) . ?
O5 B1 1.477(3) . ?
O5 N5 1.3674(19) . ?
O6 B2 1.483(3) . ?
O6 N6 1.3695(19) . ?
C1 C2 1.432(3) . ?
C1 N1 1.315(2) . ?
C2 N2 1.305(2) . ?
C3 C4 1.456(3) . ?
C3 C7 1.482(3) . ?
C3 N3 1.310(2) . ?
C4 C13 1.480(3) . ?
C4 N4 1.309(2) . ?
C5 C6 1.459(3) . ?
C5 C19 1.474(3) . ?
C5 N5 1.312(2) . ?
C6 C25 1.477(3) . ?
C6 N6 1.301(2) . ?
C7 C8 1.390(3) . ?
C7 C12 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 C18 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(3) . ?
C19 C24 1.399(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 C30 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C36 1.395(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 C42 1.391(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(3) . ?
C42 H42 0.9500 . ?
O1S O1S 0.907(7) 2_565 ?
O1S C1SA 1.526(8) . ?
O1S C1SA 1.450(8) 2_565 ?
O1S C1SB 1.379(8) . ?
O1S C1SB 0.842(6) 2_565 ?
C1SA O1S 1.450(8) 2_565 ?
C1SA H1SA 0.9600 . ?
C1SA H1SB 0.9599 . ?
C1SA C2SA 1.499(8) . ?
C2SA H2SA 0.9800 . ?
C2SA H2SB 0.9800 . ?
C2SA H2SC 0.9800 . ?
C1SB O1S 0.842(6) 2_565 ?
C1SB H1SC 0.9601 . ?
C1SB H1SD 0.9600 . ?
C1SB C2SB 1.475(9) . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 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
N1 Fe1 N2 78.56(7) . . ?
N1 Fe1 N3 86.86(7) . . ?
N1 Fe1 N4 150.79(7) . . ?
N1 Fe1 N5 86.84(7) . . ?
N1 Fe1 N6 116.52(7) . . ?
N2 Fe1 N3 117.10(7) . . ?
N2 Fe1 N4 86.24(7) . . ?
N2 Fe1 N5 150.99(7) . . ?
N2 Fe1 N6 86.49(7) . . ?
N4 Fe1 N3 78.02(7) . . ?
N4 Fe1 N5 116.61(7) . . ?
N4 Fe1 N6 86.90(7) . . ?
N5 Fe1 N3 86.57(7) . . ?
N6 Fe1 N3 150.58(7) . . ?
N6 Fe1 N5 77.75(7) . . ?
O7 P1 C1 110.41(9) . . ?
O7 P1 C31 114.06(9) . . ?
O7 P1 C37 112.31(9) . . ?
C31 P1 C1 102.68(9) . . ?
C31 P1 C37 110.70(9) . . ?
C37 P1 C1 105.95(9) . . ?
N1 O1 B1 112.21(14) . . ?
N2 O2 B2 111.27(14) . . ?
N3 O3 B1 111.96(14) . . ?
N4 O4 B2 112.19(14) . . ?
N5 O5 B1 112.55(14) . . ?
N6 O6 B2 111.94(14) . . ?
C2 C1 P1 126.59(15) . . ?
N1 C1 P1 123.35(14) . . ?
N1 C1 C2 109.58(16) . . ?
C1 C2 Cl1 124.18(15) . . ?
N2 C2 Cl1 121.95(15) . . ?
N2 C2 C1 113.71(17) . . ?
C4 C3 C7 125.14(16) . . ?
N3 C3 C4 110.96(16) . . ?
N3 C3 C7 123.33(17) . . ?
C3 C4 C13 124.89(16) . . ?
N4 C4 C3 111.18(16) . . ?
N4 C4 C13 123.93(17) . . ?
C6 C5 C19 123.66(17) . . ?
N5 C5 C6 110.53(16) . . ?
N5 C5 C19 125.67(17) . . ?
C5 C6 C25 123.72(17) . . ?
N6 C6 C5 111.40(16) . . ?
N6 C6 C25 124.84(17) . . ?
C8 C7 C3 122.49(18) . . ?
C8 C7 C12 119.71(19) . . ?
C12 C7 C3 117.79(17) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C4 120.42(18) . . ?
C14 C13 C18 119.67(19) . . ?
C18 C13 C4 119.91(18) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C5 119.15(17) . . ?
C20 C19 C24 119.13(18) . . ?
C24 C19 C5 121.72(17) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.52(19) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.49(19) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.77(19) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C6 121.62(18) . . ?
C30 C25 C6 118.96(18) . . ?
C30 C25 C26 119.37(19) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(2) . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.9(2) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 P1 121.19(16) . . ?
C32 C31 C36 119.40(19) . . ?
C36 C31 P1 119.06(15) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(2) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C38 C37 P1 115.17(16) . . ?
C42 C37 P1 125.03(16) . . ?
C42 C37 C38 119.80(19) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.8(2) . . ?
C41 C42 H42 120.1 . . ?
F1 B1 O1 107.02(16) . . ?
F1 B1 O3 108.90(16) . . ?
F1 B1 O5 108.82(16) . . ?
O3 B1 O1 110.15(16) . . ?
O3 B1 O5 111.83(16) . . ?
O5 B1 O1 109.97(15) . . ?
F2 B2 O2 107.30(17) . . ?
F2 B2 O4 108.67(16) . . ?
F2 B2 O6 107.78(16) . . ?
O4 B2 O2 111.14(16) . . ?
O4 B2 O6 111.93(16) . . ?
O6 B2 O2 109.85(16) . . ?
O1 N1 Fe1 123.07(12) . . ?
C1 N1 Fe1 120.02(13) . . ?
C1 N1 O1 115.32(15) . . ?
O2 N2 Fe1 123.77(12) . . ?
C2 N2 Fe1 117.34(13) . . ?
C2 N2 O2 117.25(15) . . ?
O3 N3 Fe1 122.53(11) . . ?
C3 N3 Fe1 119.29(13) . . ?
C3 N3 O3 116.56(15) . . ?
O4 N4 Fe1 122.53(11) . . ?
C4 N4 Fe1 119.37(13) . . ?
C4 N4 O4 116.64(15) . . ?
O5 N5 Fe1 122.07(11) . . ?
C5 N5 Fe1 119.61(13) . . ?
C5 N5 O5 116.34(15) . . ?
O6 N6 Fe1 122.48(12) . . ?
C6 N6 Fe1 119.75(13) . . ?
C6 N6 O6 116.53(15) . . ?
O1S O1S C1SA 76.9(6) 2_565 2_565 ?
O1S O1S C1SA 67.7(6) 2_565 . ?
O1S O1S C1SB 36.3(5) 2_565 . ?
C1SA O1S C1SA 144.6(3) 2_565 . ?
C1SB O1S O1S 104.0(9) 2_565 2_565 ?
C1SB O1S C1SB 140.3(5) 2_565 . ?
O1S C1SA O1S 35.4(3) 2_565 . ?
O1S C1SA H1SA 108.0 2_565 . ?
O1S C1SA H1SA 101.7 . . ?
O1S C1SA H1SB 129.8 2_565 . ?
O1S C1SA H1SB 101.3 . . ?
O1S C1SA C2SA 107.8(5) 2_565 . ?
H1SA C1SA H1SB 104.7 . . ?
C2SA C1SA O1S 141.7(5) . . ?
C2SA C1SA H1SA 101.5 . . ?
C2SA C1SA H1SB 101.8 . . ?
C1SA C2SA H2SA 109.5 . . ?
C1SA C2SA H2SB 109.5 . . ?
C1SA C2SA H2SC 109.5 . . ?
H2SA C2SA H2SB 109.5 . . ?
H2SA C2SA H2SC 109.5 . . ?
H2SB C2SA H2SC 109.5 . . ?
O1S C1SB O1S 39.6(5) 2_565 . ?
O1S C1SB H1SC 109.6 . . ?
O1S C1SB H1SC 84.6 2_565 . ?
O1S C1SB H1SD 89.6 2_565 . ?
O1S C1SB H1SD 109.4 . . ?
O1S C1SB C2SB 151.4(8) 2_565 . ?
O1S C1SB C2SB 112.0(6) . . ?
H1SC C1SB H1SD 107.9 . . ?
C2SB C1SB H1SC 109.1 . . ?
C2SB C1SB H1SD 108.8 . . ?
C1SB C2SB H2SD 109.5 . . ?
C1SB C2SB H2SE 109.5 . . ?
C1SB C2SB H2SF 109.5 . . ?
H2SD C2SB H2SE 109.5 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 Cl1 -22.1(2) . . . . ?
P1 C1 C2 N2 162.39(14) . . . . ?
P1 C1 N1 Fe1 -164.28(9) . . . . ?
P1 C1 N1 O1 1.8(2) . . . . ?
P1 C31 C32 C33 -173.03(18) . . . . ?
P1 C31 C36 C35 173.44(17) . . . . ?
P1 C37 C38 C39 -179.26(16) . . . . ?
P1 C37 C42 C41 177.63(17) . . . . ?
Cl1 C2 N2 Fe1 -168.02(10) . . . . ?
Cl1 C2 N2 O2 -2.1(2) . . . . ?
O7 P1 C1 C2 8.26(19) . . . . ?
O7 P1 C1 N1 179.46(15) . . . . ?
O7 P1 C31 C32 87.86(19) . . . . ?
O7 P1 C31 C36 -85.35(18) . . . . ?
O7 P1 C37 C38 30.49(18) . . . . ?
O7 P1 C37 C42 -149.10(17) . . . . ?
C1 P1 C31 C32 -152.67(17) . . . . ?
C1 P1 C31 C36 34.13(18) . . . . ?
C1 P1 C37 C38 -90.13(16) . . . . ?
C1 P1 C37 C42 90.28(19) . . . . ?
C1 C2 N2 Fe1 7.6(2) . . . . ?
C1 C2 N2 O2 173.57(15) . . . . ?
C2 C1 N1 Fe1 8.2(2) . . . . ?
C2 C1 N1 O1 174.29(14) . . . . ?
C3 C4 C13 C14 -58.1(3) . . . . ?
C3 C4 C13 C18 121.9(2) . . . . ?
C3 C4 N4 Fe1 8.9(2) . . . . ?
C3 C4 N4 O4 175.50(15) . . . . ?
C3 C7 C8 C9 -177.15(19) . . . . ?
C3 C7 C12 C11 177.15(19) . . . . ?
C4 C3 C7 C8 69.0(3) . . . . ?
C4 C3 C7 C12 -110.1(2) . . . . ?
C4 C3 N3 Fe1 10.1(2) . . . . ?
C4 C3 N3 O3 175.99(15) . . . . ?
C4 C13 C14 C15 179.3(2) . . . . ?
C4 C13 C18 C17 -178.91(19) . . . . ?
C5 C6 C25 C26 127.4(2) . . . . ?
C5 C6 C25 C30 -49.9(3) . . . . ?
C5 C6 N6 Fe1 7.3(2) . . . . ?
C5 C6 N6 O6 174.89(14) . . . . ?
C5 C19 C20 C21 179.99(19) . . . . ?
C5 C19 C24 C23 -179.84(18) . . . . ?
C6 C5 C19 C20 -34.9(3) . . . . ?
C6 C5 C19 C24 145.46(19) . . . . ?
C6 C5 N5 Fe1 9.8(2) . . . . ?
C6 C5 N5 O5 174.10(14) . . . . ?
C6 C25 C26 C27 -176.34(19) . . . . ?
C6 C25 C30 C29 178.3(2) . . . . ?
C7 C3 C4 C13 -20.5(3) . . . . ?
C7 C3 C4 N4 159.86(18) . . . . ?
C7 C3 N3 Fe1 -161.65(14) . . . . ?
C7 C3 N3 O3 4.2(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C7 C12 C11 -2.0(3) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C7 0.7(3) . . . . ?
C12 C7 C8 C9 1.9(3) . . . . ?
C13 C4 N4 Fe1 -170.74(14) . . . . ?
C13 C4 N4 O4 -4.2(3) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
C14 C15 C16 C17 1.5(4) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
C19 C5 C6 C25 -16.6(3) . . . . ?
C19 C5 C6 N6 165.43(17) . . . . ?
C19 C5 N5 Fe1 -166.03(14) . . . . ?
C19 C5 N5 O5 -1.7(3) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C19 -0.1(3) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
C25 C6 N6 Fe1 -170.68(14) . . . . ?
C25 C6 N6 O6 -3.1(3) . . . . ?
C25 C26 C27 C28 -2.0(3) . . . . ?
C26 C25 C30 C29 0.9(4) . . . . ?
C26 C27 C28 C29 1.1(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C25 -1.8(4) . . . . ?
C30 C25 C26 C27 1.0(3) . . . . ?
C31 P1 C1 C2 -113.72(17) . . . . ?
C31 P1 C1 N1 57.48(17) . . . . ?
C31 P1 C37 C38 159.26(15) . . . . ?
C31 P1 C37 C42 -20.3(2) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C31 C36 C35 0.1(3) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 -0.3(3) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?
C37 P1 C1 C2 130.11(17) . . . . ?
C37 P1 C1 N1 -58.70(18) . . . . ?
C37 P1 C31 C32 -40.0(2) . . . . ?
C37 P1 C31 C36 146.84(16) . . . . ?
C37 C38 C39 C40 1.5(3) . . . . ?
C38 C37 C42 C41 -1.9(3) . . . . ?
C38 C39 C40 C41 -1.9(3) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C40 C41 C42 C37 1.7(3) . . . . ?
C42 C37 C38 C39 0.4(3) . . . . ?
B1 O1 N1 Fe1 12.12(19) . . . . ?
B1 O1 N1 C1 -153.47(16) . . . . ?
B1 O3 N3 Fe1 13.56(19) . . . . ?
B1 O3 N3 C3 -151.80(16) . . . . ?
B1 O5 N5 Fe1 11.37(19) . . . . ?
B1 O5 N5 C5 -152.53(16) . . . . ?
B2 O2 N2 Fe1 10.3(2) . . . . ?
B2 O2 N2 C2 -154.68(17) . . . . ?
B2 O4 N4 Fe1 11.4(2) . . . . ?
B2 O4 N4 C4 -154.68(17) . . . . ?
B2 O6 N6 Fe1 12.9(2) . . . . ?
B2 O6 N6 C6 -154.31(17) . . . . ?
N1 O1 B1 F1 173.38(14) . . . . ?
N1 O1 B1 O3 55.13(19) . . . . ?
N1 O1 B1 O5 -68.57(19) . . . . ?
N1 C1 C2 Cl1 165.70(14) . . . . ?
N1 C1 C2 N2 -9.8(2) . . . . ?
N2 Fe1 N1 O1 -168.58(14) . . . . ?
N2 Fe1 N1 C1 -3.64(14) . . . . ?
N2 O2 B2 F2 173.71(14) . . . . ?
N2 O2 B2 O4 -67.61(19) . . . . ?
N2 O2 B2 O6 56.81(19) . . . . ?
N3 Fe1 N1 O1 -50.12(13) . . . . ?
N3 Fe1 N1 C1 114.82(15) . . . . ?
N3 O3 B1 F1 174.01(14) . . . . ?
N3 O3 B1 O1 -68.91(19) . . . . ?
N3 O3 B1 O5 53.7(2) . . . . ?
N3 C3 C4 C13 167.93(17) . . . . ?
N3 C3 C4 N4 -11.7(2) . . . . ?
N3 C3 C7 C8 -120.4(2) . . . . ?
N3 C3 C7 C12 60.5(3) . . . . ?
N4 Fe1 N1 O1 -108.51(17) . . . . ?
N4 Fe1 N1 C1 56.4(2) . . . . ?
N4 O4 B2 F2 173.27(15) . . . . ?
N4 O4 B2 O2 55.4(2) . . . . ?
N4 O4 B2 O6 -67.8(2) . . . . ?
N4 C4 C13 C14 121.5(2) . . . . ?
N4 C4 C13 C18 -58.5(3) . . . . ?
N5 Fe1 N1 O1 36.62(13) . . . . ?
N5 Fe1 N1 C1 -158.44(15) . . . . ?
N5 O5 B1 F1 171.65(14) . . . . ?
N5 O5 B1 O1 54.71(19) . . . . ?
N5 O5 B1 O3 -68.00(19) . . . . ?
N5 C5 C6 C25 167.53(17) . . . . ?
N5 C5 C6 N6 -10.5(2) . . . . ?
N5 C5 C19 C20 140.4(2) . . . . ?
N5 C5 C19 C24 -39.3(3) . . . . ?
N6 Fe1 N1 O1 111.25(13) . . . . ?
N6 Fe1 N1 C1 -83.81(15) . . . . ?
N6 O6 B2 F2 173.48(15) . . . . ?
N6 O6 B2 O2 -69.91(19) . . . . ?
N6 O6 B2 O4 54.0(2) . . . . ?
N6 C6 C25 C26 -54.9(3) . . . . ?
N6 C6 C25 C30 127.8(2) . . . . ?
O1S O1S C1SA C2SA 21.5(10) 2_565 . . . ?
O1S O1S C1SB C2SB 175.3(11) 2_565 . . . ?
C1SA O1S C1SA O1S 0.002(1) 2_565 . . 2_565 ?
C1SA O1S C1SA C2SA 21.5(10) 2_565 . . . ?
C1SA O1S C1SB O1S 168.4(13) . . . 2_565 ?
C1SA O1S C1SB O1S -7.0(8) 2_565 . . 2_565 ?
C1SA O1S C1SB C2SB 168.3(5) 2_565 . . . ?
C1SA O1S C1SB C2SB -16.3(6) . . . . ?
C1SB O1S C1SA O1S 38(4) 2_565 . . 2_565 ?
C1SB O1S C1SA O1S -7.4(8) . . . 2_565 ?
C1SB O1S C1SA C2SA 14.1(7) . . . . ?
C1SB O1S C1SA C2SA 60(4) 2_565 . . . ?
C1SB O1S C1SB O1S -0.004(2) 2_565 . . 2_565 ?
C1SB O1S C1SB C2SB 175.3(11) 2_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether/hexane'
####################################################################### 
# 
# 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_od2
_database_code_depnum_ccdc_archive 'CCDC 1443228'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_vrf_CHEMW03_od2                 
; 
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The unit cell contains 8 solvate CH2Cl2 molecules which have 
been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON. Chemical formula, formula weight 
and Dx were calculated taking the solvate molecules into account.
;

_audit_creation_date             2015-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H30 B2 Cl F2 Fe N6 O8 P S, 2(C H Cl2)'
_chemical_formula_sum            'C36 H34 B2 Cl5 F2 Fe N6 O8 P S'
_chemical_formula_weight         1034.44
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.441(2)
_cell_length_b                   16.407(2)
_cell_length_c                   17.367(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4399.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9020
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55428
_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         25.998
_diffrn_reflns_theta_min         1.765
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5649
_reflns_number_total             8621
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8621
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+32.1919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1928
_refine_special_details          'Twin, SQUEEZE'
_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. Restrained distances
 C31A-C32A = C31B-C32B = C33A-C34A = C33B-C34B
 1.5 with sigma of 0.005
 O8A-C33A \\sim O8B-C33B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(B1) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.008
Uiso(O8A) = Uiso(C33A) = Uiso(C34A)
Uiso(O8B) = Uiso(C33B) = Uiso(C34B)
Uiso(C32A) = Uiso(C32B)
Uanis(C15) = Uanis(C16) = Uanis(C17)
4. Others
 Fixed Sof: C31A(0.5) H31A(0.5) H31B(0.5) C32A(0.5) H32A(0.5) H32B(0.5)
 H32C(0.5) S1A(0.5) O8A(0.5) C33A(0.5) H33A(0.5) H33B(0.5) C34A(0.5) H34A(0.5)
 H34B(0.5) H34C(0.5) S1B(0.5) C31B(0.5) H31C(0.5) H31D(0.5) C32B(0.5) H32D(0.5)
 H32E(0.5) H32F(0.5) O8B(0.5) C33B(0.5) H33C(0.5) H33D(0.5) C34B(0.5) H34D(0.5)
 H34E(0.5) H34F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C31A(H31A,H31B), C33A(H33A,H33B), C31B(H31C,H31D), C33B(H33C,H33D)
5.b Me refined with riding coordinates:
 C32A(H32A,H32B,H32C), C34A(H34A,H34B,H34C), C32B(H32D,H32E,H32F)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
5.d Idealised Me refined as rotating group:
 C34B(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80806(11) 0.81793(11) 0.25618(8) 0.0311(4) Uani 1 1 d . . . . .
P1 P 0.6822(4) 1.0674(2) 0.2642(2) 0.0716(14) Uani 1 1 d . . . . .
F1 F 0.5301(4) 0.8040(5) 0.2656(4) 0.0440(19) Uani 1 1 d . . . . .
F2 F 1.0886(4) 0.8335(6) 0.2457(4) 0.062(2) Uani 1 1 d . . . . .
O1 O 0.6420(5) 0.8919(5) 0.2401(5) 0.039(2) Uani 1 1 d . . . . .
O2 O 0.9691(6) 0.9025(7) 0.2864(5) 0.058(3) Uani 1 1 d . . . . .
O3 O 0.6527(5) 0.7870(6) 0.3400(4) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.9767(5) 0.7552(7) 0.2956(5) 0.049(3) Uani 1 1 d . . . . .
O5 O 0.6476(5) 0.7470(6) 0.2060(4) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.9667(5) 0.8191(7) 0.1700(4) 0.043(2) Uani 1 1 d . . . . .
N1 N 0.7290(6) 0.9062(6) 0.2479(6) 0.035(2) Uani 1 1 d . U . . .
N2 N 0.8806(7) 0.9090(8) 0.2802(5) 0.044(3) Uani 1 1 d . . . . .
N3 N 0.7408(6) 0.7791(7) 0.3407(5) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.8900(6) 0.7534(7) 0.3114(5) 0.039(3) Uani 1 1 d . . . . .
N5 N 0.7349(6) 0.7536(6) 0.1901(5) 0.028(2) Uani 1 1 d . . . . .
N6 N 0.8818(6) 0.8000(7) 0.1687(5) 0.039(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9088(4) 1.0661(4) 0.2911(3) 0.119(2) Uani 1 1 d . . . . .
B1 B 0.6189(8) 0.8088(9) 0.2633(7) 0.031(3) Uani 1 1 d . U . . .
B2 B 1.0015(10) 0.8254(14) 0.2471(9) 0.059(5) Uani 1 1 d . . . . .
C1 C 0.7571(10) 0.9804(9) 0.2577(9) 0.053(4) Uani 1 1 d . . . . .
C2 C 0.8478(10) 0.9822(9) 0.2757(8) 0.049(4) Uani 1 1 d . . . . .
C3 C 0.7731(8) 0.7270(8) 0.3872(6) 0.029(3) Uani 1 1 d . . . . .
C4 C 0.8652(8) 0.7145(8) 0.3732(7) 0.032(3) Uani 1 1 d . . . . .
C5 C 0.7646(8) 0.7310(9) 0.1254(6) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.8545(8) 0.7517(8) 0.1152(6) 0.029(3) Uani 1 1 d . . . . .
C7 C 0.7221(7) 0.6768(8) 0.4466(6) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.6601(9) 0.7176(9) 0.4897(7) 0.044(4) Uani 1 1 d . . . . .
H8 H 0.6498 0.7742 0.4827 0.053 Uiso 1 1 calc R . . . .
C9 C 0.6131(9) 0.6725(10) 0.5441(7) 0.048(4) Uani 1 1 d . . . . .
H9 H 0.5706 0.6989 0.5748 0.057 Uiso 1 1 calc R . . . .
C10 C 0.6278(10) 0.5918(11) 0.5530(8) 0.055(4) Uani 1 1 d . . . . .
H10 H 0.5944 0.5618 0.5892 0.066 Uiso 1 1 calc R . . . .
C11 C 0.6919(9) 0.5516(8) 0.5095(7) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.7031 0.4952 0.5172 0.056 Uiso 1 1 calc R . . . .
C12 C 0.7386(8) 0.5957(8) 0.4550(8) 0.040(3) Uani 1 1 d . . . . .
H12 H 0.7813 0.5697 0.4242 0.048 Uiso 1 1 calc R . . . .
C13 C 0.9253(7) 0.6730(9) 0.4265(7) 0.039(3) Uani 1 1 d . . . . .
C14 C 0.9224(10) 0.6887(11) 0.5046(7) 0.056(4) Uani 1 1 d . . . . .
H14 H 0.8823 0.7271 0.5247 0.067 Uiso 1 1 calc R . . . .
C15 C 0.9780(10) 0.6484(11) 0.5530(11) 0.066(3) Uani 1 1 d . . . . .
H15 H 0.9754 0.6576 0.6070 0.079 Uiso 1 1 calc R . . . .
C16 C 1.0362(10) 0.5959(11) 0.5240(11) 0.066(3) Uani 1 1 d . . . . .
H16 H 1.0769 0.5722 0.5584 0.079 Uiso 1 1 calc R . . . .
C17 C 1.0406(10) 0.5750(11) 0.4499(10) 0.066(3) Uani 1 1 d . . . . .
H17 H 1.0787 0.5331 0.4332 0.079 Uiso 1 1 calc R . . . .
C18 C 0.9863(9) 0.6170(10) 0.3964(9) 0.053(4) Uani 1 1 d . . . . .
H18 H 0.9910 0.6078 0.3426 0.064 Uiso 1 1 calc R . . . .
C19 C 0.7161(8) 0.6869(9) 0.0652(6) 0.037(3) Uani 1 1 d . . . . .
C20 C 0.7150(9) 0.7106(10) -0.0100(7) 0.056(5) Uani 1 1 d . . . . .
H20 H 0.7483 0.7566 -0.0251 0.067 Uiso 1 1 calc R . . . .
C21 C 0.6675(9) 0.6701(11) -0.0648(9) 0.063(5) Uani 1 1 d . . . . .
H21 H 0.6668 0.6900 -0.1162 0.075 Uiso 1 1 calc R . . . .
C22 C 0.6198(11) 0.5996(11) -0.0463(9) 0.058(4) Uani 1 1 d . . . . .
H22 H 0.5910 0.5695 -0.0854 0.070 Uiso 1 1 calc R . . . .
C23 C 0.6156(8) 0.5748(11) 0.0305(11) 0.065(5) Uani 1 1 d . . . . .
H23 H 0.5818 0.5290 0.0452 0.078 Uiso 1 1 calc R . . . .
C24 C 0.6636(8) 0.6204(8) 0.0867(8) 0.039(3) Uani 1 1 d . . . . .
H24 H 0.6600 0.6054 0.1394 0.047 Uiso 1 1 calc R . . . .
C25 C 0.9101(7) 0.7191(7) 0.0519(6) 0.027(3) Uani 1 1 d . . . . .
C26 C 0.9209(14) 0.6404(9) 0.0456(8) 0.073(6) Uani 1 1 d . . . . .
H26 H 0.8945 0.6055 0.0824 0.087 Uiso 1 1 calc R . . . .
C27 C 0.9706(14) 0.6054(11) -0.0143(10) 0.084(6) Uani 1 1 d . . . . .
H27 H 0.9801 0.5483 -0.0168 0.101 Uiso 1 1 calc R . . . .
C28 C 1.0047(10) 0.6571(9) -0.0684(8) 0.052(4) Uani 1 1 d . . . . .
H28 H 1.0371 0.6353 -0.1101 0.062 Uiso 1 1 calc R . . . .
C29 C 0.9929(8) 0.7390(9) -0.0632(6) 0.037(3) Uani 1 1 d . . . . .
H29 H 1.0171 0.7740 -0.1010 0.045 Uiso 1 1 calc R . . . .
C30 C 0.9461(8) 0.7710(8) -0.0036(7) 0.038(3) Uani 1 1 d . . . . .
H30 H 0.9380 0.8283 0.0002 0.046 Uiso 1 1 calc R . . . .
O7 O 0.6183(8) 1.0535(8) 0.1992(8) 0.086(4) Uani 1 1 d . . . . .
C31A C 0.525(3) 1.034(2) 0.187(2) 0.084(12) Uiso 0.5 1 d D . P A 1
H31A H 0.4968 1.0228 0.2375 0.101 Uiso 0.5 1 calc R . P A 1
H31B H 0.5194 0.9843 0.1550 0.101 Uiso 0.5 1 calc R . P A 1
C32A C 0.481(2) 1.104(2) 0.148(2) 0.074(8) Uiso 0.5 1 d D . P A 1
H32A H 0.4198 1.0916 0.1404 0.110 Uiso 0.5 1 calc R . P A 1
H32B H 0.4863 1.1530 0.1808 0.110 Uiso 0.5 1 calc R . P A 1
H32C H 0.5088 1.1145 0.0985 0.110 Uiso 0.5 1 calc R . P A 1
S1A S 0.6167(6) 1.0753(6) 0.3625(5) 0.064(2) Uiso 0.5 1 d . . P B 1
O8A O 0.7299(16) 1.1424(16) 0.2553(17) 0.093(6) Uiso 0.5 1 d D . P B 1
C33A C 0.795(2) 1.206(2) 0.204(2) 0.093(6) Uiso 0.5 1 d D . P B 1
H33A H 0.8316 1.2420 0.2372 0.111 Uiso 0.5 1 calc R . P B 1
H33B H 0.8305 1.1786 0.1648 0.111 Uiso 0.5 1 calc R . P B 1
C34A C 0.717(2) 1.248(3) 0.173(2) 0.093(6) Uiso 0.5 1 d D . P B 1
H34A H 0.7350 1.2923 0.1381 0.139 Uiso 0.5 1 calc R . P B 1
H34B H 0.6816 1.2089 0.1441 0.139 Uiso 0.5 1 calc R . P B 1
H34C H 0.6827 1.2711 0.2151 0.139 Uiso 0.5 1 calc R . P B 1
S1B S 0.6730(7) 1.1020(6) 0.3627(5) 0.074(3) Uiso 0.5 1 d . . P B 2
C31B C 0.5276(19) 1.0483(19) 0.2292(19) 0.060(9) Uiso 0.5 1 d D . P A 2
H31C H 0.5271 1.0644 0.2841 0.072 Uiso 0.5 1 calc R . P A 2
H31D H 0.5076 0.9911 0.2259 0.072 Uiso 0.5 1 calc R . P A 2
C32B C 0.466(2) 1.102(2) 0.185(2) 0.074(8) Uiso 0.5 1 d D . P A 2
H32D H 0.4074 1.0963 0.2073 0.110 Uiso 0.5 1 calc R . P A 2
H32E H 0.4844 1.1588 0.1894 0.110 Uiso 0.5 1 calc R . P A 2
H32F H 0.4648 1.0855 0.1312 0.110 Uiso 0.5 1 calc R . P A 2
O8B O 0.7576(19) 1.1232(16) 0.2072(18) 0.098(7) Uiso 0.5 1 d D . P B 2
C33B C 0.725(3) 1.218(2) 0.236(2) 0.098(7) Uiso 0.5 1 d D . P B 2
H33C H 0.6922 1.2143 0.2844 0.118 Uiso 0.5 1 calc R . P B 2
H33D H 0.7766 1.2531 0.2446 0.118 Uiso 0.5 1 calc R . P B 2
C34B C 0.670(3) 1.254(3) 0.174(2) 0.098(7) Uiso 0.5 1 d D . P B 2
H34D H 0.6596 1.3114 0.1845 0.148 Uiso 0.5 1 calc GR . P B 2
H34E H 0.6144 1.2247 0.1720 0.148 Uiso 0.5 1 calc GR . P B 2
H34F H 0.6992 1.2481 0.1240 0.148 Uiso 0.5 1 calc GR . 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 N1 1.899(10) . ?
Fe1 N2 1.914(12) . ?
Fe1 N3 1.908(10) . ?
Fe1 N4 1.908(11) . ?
Fe1 N5 1.925(10) . ?
Fe1 N6 1.922(10) . ?
P1 C1 1.840(16) . ?
P1 O7 1.517(13) . ?
P1 S1A 1.988(10) . ?
P1 O8A 1.44(2) . ?
P1 S1B 1.808(10) . ?
P1 O8B 1.78(3) . ?
F1 B1 1.374(14) . ?
F2 B2 1.351(16) . ?
O1 N1 1.371(11) . ?
O1 B1 1.465(17) . ?
O2 N2 1.374(14) . ?
O2 B2 1.52(2) . ?
O3 N3 1.366(11) . ?
O3 B1 1.475(14) . ?
O4 N4 1.368(12) . ?
O4 B2 1.48(2) . ?
O5 N5 1.381(11) . ?
O5 B1 1.489(16) . ?
O6 N6 1.349(12) . ?
O6 B2 1.447(17) . ?
N1 C1 1.304(16) . ?
N2 C2 1.306(18) . ?
N3 C3 1.276(15) . ?
N4 C4 1.306(16) . ?
N5 C5 1.269(14) . ?
N6 C6 1.292(14) . ?
Cl1 C2 1.688(15) . ?
C1 C2 1.435(19) . ?
C3 C4 1.457(17) . ?
C3 C7 1.539(16) . ?
C4 C13 1.477(17) . ?
C5 C6 1.441(16) . ?
C5 C19 1.475(16) . ?
C6 C25 1.493(16) . ?
C7 C8 1.387(16) . ?
C7 C12 1.362(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.35(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(17) . ?
C13 C18 1.416(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.37(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.34(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.33(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.43(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(18) . ?
C19 C24 1.409(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.41(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.40(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.436(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.306(18) . ?
C25 C30 1.401(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.41(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.36(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(16) . ?
C30 H30 0.9500 . ?
O7 C31A 1.49(4) . ?
O7 C31B 1.50(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.501(7) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
O8A C33A 1.70(3) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.496(7) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.505(7) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O8B C33B 1.71(3) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.496(7) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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
N1 Fe1 N2 78.3(5) . . ?
N1 Fe1 N3 87.9(5) . . ?
N1 Fe1 N4 152.5(4) . . ?
N1 Fe1 N5 89.8(4) . . ?
N1 Fe1 N6 115.9(5) . . ?
N2 Fe1 N5 154.4(4) . . ?
N2 Fe1 N6 86.9(4) . . ?
N3 Fe1 N2 114.3(4) . . ?
N3 Fe1 N4 77.8(4) . . ?
N3 Fe1 N5 87.5(4) . . ?
N3 Fe1 N6 151.6(5) . . ?
N4 Fe1 N2 86.3(5) . . ?
N4 Fe1 N5 112.6(5) . . ?
N4 Fe1 N6 85.4(4) . . ?
N6 Fe1 N5 78.0(4) . . ?
C1 P1 S1A 115.0(6) . . ?
O7 P1 C1 104.2(7) . . ?
O7 P1 S1A 108.5(6) . . ?
O7 P1 S1B 134.4(7) . . ?
O7 P1 O8B 95.1(11) . . ?
O8A P1 C1 109.5(12) . . ?
O8A P1 O7 112.4(12) . . ?
O8A P1 S1A 107.2(13) . . ?
S1B P1 C1 110.6(6) . . ?
O8B P1 C1 87.3(10) . . ?
O8B P1 S1B 114.6(10) . . ?
N1 O1 B1 111.7(9) . . ?
N2 O2 B2 110.9(9) . . ?
N3 O3 B1 112.5(8) . . ?
N4 O4 B2 112.7(11) . . ?
N5 O5 B1 111.7(9) . . ?
N6 O6 B2 113.1(9) . . ?
O1 N1 Fe1 120.5(8) . . ?
C1 N1 Fe1 119.2(9) . . ?
C1 N1 O1 119.9(11) . . ?
O2 N2 Fe1 122.5(9) . . ?
C2 N2 Fe1 118.5(10) . . ?
C2 N2 O2 117.5(12) . . ?
O3 N3 Fe1 120.2(8) . . ?
C3 N3 Fe1 119.8(8) . . ?
C3 N3 O3 117.2(10) . . ?
O4 N4 Fe1 122.4(8) . . ?
C4 N4 Fe1 119.3(9) . . ?
C4 N4 O4 117.6(10) . . ?
O5 N5 Fe1 119.8(7) . . ?
C5 N5 Fe1 118.5(8) . . ?
C5 N5 O5 120.4(10) . . ?
O6 N6 Fe1 121.8(7) . . ?
C6 N6 Fe1 118.0(8) . . ?
C6 N6 O6 118.1(10) . . ?
F1 B1 O1 107.7(10) . . ?
F1 B1 O3 108.2(9) . . ?
F1 B1 O5 106.1(10) . . ?
O1 B1 O3 112.8(11) . . ?
O1 B1 O5 112.2(9) . . ?
O3 B1 O5 109.5(9) . . ?
F2 B2 O2 104.7(12) . . ?
F2 B2 O4 110.2(15) . . ?
F2 B2 O6 111.0(11) . . ?
O4 B2 O2 107.9(11) . . ?
O6 B2 O2 110.6(15) . . ?
O6 B2 O4 112.1(13) . . ?
N1 C1 P1 121.6(11) . . ?
N1 C1 C2 111.8(14) . . ?
C2 C1 P1 125.7(11) . . ?
N2 C2 Cl1 121.5(12) . . ?
N2 C2 C1 111.9(13) . . ?
C1 C2 Cl1 126.6(13) . . ?
N3 C3 C4 111.7(11) . . ?
N3 C3 C7 125.7(11) . . ?
C4 C3 C7 122.4(11) . . ?
N4 C4 C3 110.7(11) . . ?
N4 C4 C13 123.8(11) . . ?
C3 C4 C13 125.0(11) . . ?
N5 C5 C6 112.8(11) . . ?
N5 C5 C19 126.0(12) . . ?
C6 C5 C19 121.2(11) . . ?
N6 C6 C5 111.7(11) . . ?
N6 C6 C25 124.2(11) . . ?
C5 C6 C25 124.1(10) . . ?
C8 C7 C3 117.2(11) . . ?
C12 C7 C3 119.9(11) . . ?
C12 C7 C8 122.9(12) . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.8(13) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(13) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(14) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(13) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 118.9(12) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C4 120.6(12) . . ?
C14 C13 C18 120.3(13) . . ?
C18 C13 C4 119.1(11) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(17) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(18) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 117.9 . . ?
C17 C16 C15 124.1(17) . . ?
C17 C16 H16 117.9 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(17) . . ?
C18 C17 H17 120.9 . . ?
C13 C18 C17 117.6(15) . . ?
C13 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C20 C19 C5 123.1(14) . . ?
C20 C19 C24 117.8(12) . . ?
C24 C19 C5 119.0(11) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.2(16) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(16) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(14) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.3(14) . . ?
C24 C23 H23 120.8 . . ?
C19 C24 C23 121.3(13) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C6 119.3(12) . . ?
C26 C25 C30 119.5(12) . . ?
C30 C25 C6 121.0(11) . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.1(14) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 121.2 . . ?
C28 C27 C26 117.5(16) . . ?
C28 C27 H27 121.2 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(14) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(13) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.7(12) . . ?
C29 C30 H30 120.2 . . ?
C31A O7 P1 139.9(19) . . ?
C31B O7 P1 111.0(15) . . ?
O7 C31A H31A 109.8 . . ?
O7 C31A H31B 109.8 . . ?
O7 C31A C32A 109(3) . . ?
H31A C31A H31B 108.3 . . ?
C32A C31A H31A 109.8 . . ?
C32A C31A H31B 109.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
P1 O8A C33A 152(3) . . ?
O8A C33A H33A 113.7 . . ?
O8A C33A H33B 113.7 . . ?
H33A C33A H33B 110.9 . . ?
C34A C33A O8A 90(3) . . ?
C34A C33A H33A 113.7 . . ?
C34A C33A H33B 113.7 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O7 C31B H31C 109.0 . . ?
O7 C31B H31D 109.0 . . ?
O7 C31B C32B 113(3) . . ?
H31C C31B H31D 107.8 . . ?
C32B C31B H31C 109.0 . . ?
C32B C31B H31D 109.0 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C33B O8B P1 97(2) . . ?
O8B C33B H33C 110.0 . . ?
O8B C33B H33D 110.0 . . ?
H33C C33B H33D 108.4 . . ?
C34B C33B O8B 108(3) . . ?
C34B C33B H33C 110.0 . . ?
C34B C33B H33D 110.0 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 P1 -171.1(7) . . . . ?
Fe1 N1 C1 C2 -1.2(17) . . . . ?
Fe1 N2 C2 Cl1 -176.6(7) . . . . ?
Fe1 N2 C2 C1 4.3(16) . . . . ?
Fe1 N3 C3 C4 8.9(14) . . . . ?
Fe1 N3 C3 C7 -166.1(9) . . . . ?
Fe1 N4 C4 C3 2.0(14) . . . . ?
Fe1 N4 C4 C13 -170.7(10) . . . . ?
Fe1 N5 C5 C6 5.8(15) . . . . ?
Fe1 N5 C5 C19 -175.2(10) . . . . ?
Fe1 N6 C6 C5 10.5(15) . . . . ?
Fe1 N6 C6 C25 -167.6(9) . . . . ?
P1 C1 C2 N2 167.5(10) . . . . ?
P1 C1 C2 Cl1 -12(2) . . . . ?
P1 O7 C31A C32A 115(3) . . . . ?
P1 O7 C31B C32B 131(2) . . . . ?
P1 O8A C33A C34A 93(5) . . . . ?
P1 O8B C33B C34B -102(3) . . . . ?
O1 N1 C1 P1 1.7(19) . . . . ?
O1 N1 C1 C2 171.6(11) . . . . ?
O2 N2 C2 Cl1 -9.8(16) . . . . ?
O2 N2 C2 C1 171.1(11) . . . . ?
O3 N3 C3 C4 170.3(10) . . . . ?
O3 N3 C3 C7 -4.7(17) . . . . ?
O4 N4 C4 C3 172.7(10) . . . . ?
O4 N4 C4 C13 0.0(19) . . . . ?
O5 N5 C5 C6 172.6(11) . . . . ?
O5 N5 C5 C19 -8(2) . . . . ?
O6 N6 C6 C5 174.7(11) . . . . ?
O6 N6 C6 C25 -3.5(19) . . . . ?
N1 O1 B1 F1 170.5(9) . . . . ?
N1 O1 B1 O3 51.1(12) . . . . ?
N1 O1 B1 O5 -73.1(12) . . . . ?
N1 C1 C2 N2 -1.9(18) . . . . ?
N1 C1 C2 Cl1 179.0(10) . . . . ?
N2 Fe1 N1 O1 -170.1(9) . . . . ?
N2 Fe1 N1 C1 2.7(11) . . . . ?
N2 O2 B2 F2 169.8(11) . . . . ?
N2 O2 B2 O4 -72.9(13) . . . . ?
N2 O2 B2 O6 50.1(15) . . . . ?
N3 Fe1 N1 O1 -54.8(9) . . . . ?
N3 Fe1 N1 C1 118.0(11) . . . . ?
N3 O3 B1 F1 171.5(10) . . . . ?
N3 O3 B1 O1 -69.4(12) . . . . ?
N3 O3 B1 O5 56.3(13) . . . . ?
N3 C3 C4 N4 -6.7(15) . . . . ?
N3 C3 C4 C13 165.8(12) . . . . ?
N3 C3 C7 C8 -44.2(17) . . . . ?
N3 C3 C7 C12 135.6(13) . . . . ?
N4 Fe1 N1 O1 -112.8(11) . . . . ?
N4 Fe1 N1 C1 60.0(16) . . . . ?
N4 O4 B2 F2 168.1(11) . . . . ?
N4 O4 B2 O2 54.4(13) . . . . ?
N4 O4 B2 O6 -67.7(16) . . . . ?
N4 C4 C13 C14 128.2(14) . . . . ?
N4 C4 C13 C18 -51(2) . . . . ?
N5 Fe1 N1 O1 32.7(9) . . . . ?
N5 Fe1 N1 C1 -154.5(11) . . . . ?
N5 O5 B1 F1 171.4(9) . . . . ?
N5 O5 B1 O1 54.0(12) . . . . ?
N5 O5 B1 O3 -72.0(12) . . . . ?
N5 C5 C6 N6 -10.3(17) . . . . ?
N5 C5 C6 C25 167.8(12) . . . . ?
N5 C5 C19 C20 130.6(15) . . . . ?
N5 C5 C19 C24 -45(2) . . . . ?
N6 Fe1 N1 O1 109.2(9) . . . . ?
N6 Fe1 N1 C1 -78.0(12) . . . . ?
N6 O6 B2 F2 171.6(13) . . . . ?
N6 O6 B2 O2 -72.6(16) . . . . ?
N6 O6 B2 O4 47.9(18) . . . . ?
N6 C6 C25 C26 119.1(17) . . . . ?
N6 C6 C25 C30 -65.2(18) . . . . ?
B1 O1 N1 Fe1 17.9(12) . . . . ?
B1 O1 N1 C1 -154.9(12) . . . . ?
B1 O3 N3 Fe1 13.4(14) . . . . ?
B1 O3 N3 C3 -147.9(11) . . . . ?
B1 O5 N5 Fe1 14.0(12) . . . . ?
B1 O5 N5 C5 -152.6(11) . . . . ?
B2 O2 N2 Fe1 18.6(14) . . . . ?
B2 O2 N2 C2 -147.6(12) . . . . ?
B2 O4 N4 Fe1 14.5(14) . . . . ?
B2 O4 N4 C4 -155.9(12) . . . . ?
B2 O6 N6 Fe1 20.8(17) . . . . ?
B2 O6 N6 C6 -142.8(14) . . . . ?
C1 P1 O7 C31A 113(3) . . . . ?
C1 P1 O7 C31B 121.8(15) . . . . ?
C1 P1 O8A C33A 60(5) . . . . ?
C1 P1 O8B C33B -157.0(17) . . . . ?
C3 C4 C13 C14 -43(2) . . . . ?
C3 C4 C13 C18 137.0(13) . . . . ?
C3 C7 C8 C9 179.9(11) . . . . ?
C3 C7 C12 C11 179.7(11) . . . . ?
C4 C3 C7 C8 141.3(12) . . . . ?
C4 C3 C7 C12 -38.8(17) . . . . ?
C4 C13 C14 C15 179.0(13) . . . . ?
C4 C13 C18 C17 -177.0(13) . . . . ?
C5 C6 C25 C26 -59(2) . . . . ?
C5 C6 C25 C30 116.9(14) . . . . ?
C5 C19 C20 C21 -178.1(13) . . . . ?
C5 C19 C24 C23 -179.4(12) . . . . ?
C6 C5 C19 C20 -50(2) . . . . ?
C6 C5 C19 C24 133.8(13) . . . . ?
C6 C25 C26 C27 178.1(16) . . . . ?
C6 C25 C30 C29 -176.5(11) . . . . ?
C7 C3 C4 N4 168.5(10) . . . . ?
C7 C3 C4 C13 -19.0(19) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C7 C12 C11 -0.5(19) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C7 1(2) . . . . ?
C12 C7 C8 C9 0.1(19) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C13 C18 C17 3(2) . . . . ?
C14 C15 C16 C17 -5(3) . . . . ?
C15 C16 C17 C18 7(3) . . . . ?
C16 C17 C18 C13 -6(2) . . . . ?
C18 C13 C14 C15 -1(2) . . . . ?
C19 C5 C6 N6 170.6(12) . . . . ?
C19 C5 C6 C25 -11(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C19 C24 C23 5(2) . . . . ?
C20 C21 C22 C23 5(2) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C19 -2(2) . . . . ?
C24 C19 C20 C21 -2(2) . . . . ?
C25 C26 C27 C28 -3(3) . . . . ?
C26 C25 C30 C29 -1(2) . . . . ?
C26 C27 C28 C29 2(3) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C28 C29 C30 C25 0(2) . . . . ?
C30 C25 C26 C27 2(3) . . . . ?
O7 P1 C1 N1 -45.0(14) . . . . ?
O7 P1 C1 C2 146.5(13) . . . . ?
O7 P1 O8A C33A -55(5) . . . . ?
O7 P1 O8B C33B 98.9(17) . . . . ?
C31A O7 C31B C32B -61(4) . . . . ?
S1A P1 C1 N1 73.7(14) . . . . ?
S1A P1 C1 C2 -94.8(14) . . . . ?
S1A P1 O7 C31A -10(3) . . . . ?
S1A P1 O7 C31B -1.2(16) . . . . ?
S1A P1 O8A C33A -175(4) . . . . ?
S1A P1 O8B C33B -29(3) . . . . ?
O8A P1 C1 N1 -165.5(17) . . . . ?
O8A P1 C1 C2 26.0(19) . . . . ?
O8A P1 O7 C31A -129(3) . . . . ?
O8A P1 O7 C31B -119.6(19) . . . . ?
O8A P1 O8B C33B -25(2) . . . . ?
S1B P1 C1 N1 105.0(13) . . . . ?
S1B P1 C1 C2 -63.4(15) . . . . ?
S1B P1 O7 C31A -26(3) . . . . ?
S1B P1 O7 C31B -17.3(18) . . . . ?
S1B P1 O8A C33A 169(5) . . . . ?
S1B P1 O8B C33B -45.6(19) . . . . ?
C31B O7 C31A C32A 98(5) . . . . ?
O8B P1 C1 N1 -139.7(16) . . . . ?
O8B P1 C1 C2 51.9(16) . . . . ?
O8B P1 O7 C31A -159(3) . . . . ?
O8B P1 O7 C31B -149.6(17) . . . . ?
O8B P1 O8A C33A 8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane '
####################################################################### 
# 
# 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_od15
_database_code_depnum_ccdc_archive 'CCDC 1443229'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;

_vrf_PLAT412_od15                
; 
PROBLEM: Short Intra XH3 .. XHn H35A .. H36D
RESPONSE: These contacts correspond to atoms of different parts
os a disordered solvate molecule.
;

_vrf_CHEMW03_od15                
; 
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: 
The asymmetric unit contains three independent solvate hexane molecules, two 
with partial occupancies and strongly disordered third one. The latter 
molecule have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON using ABIN instruction. 
Chemical formula, formula 
weight and Dx were calculated taking the solvate molecules into account.
;

_audit_creation_date             2015-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H40 B2 F2 Fe N6 O10 P2 S2, 0.75(C6 H14)'
_chemical_formula_sum            'C48.50 H64.50 B2 F2 Fe N6 O10 P2 S2'
_chemical_formula_weight         1133.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.5967(16)
_cell_length_b                   38.5967(16)
_cell_length_c                   23.9936(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     30955(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    1456
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.781
_cell_measurement_theta_min      2.453
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   "SADABS (Shelcdrick, 1998)'"
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             10683
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79579
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.514
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9865
_reflns_number_total             12025

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 2114 557 ' '
2 0.333 0.667 0.167 2109 557 ' '
3 0.667 0.333 0.833 2110 557 ' '
_platon_squeeze_details          
;
The asymmetric unit contains three independent solvate hexane molecules, two 
with partial occupancies and strongly disordered third one. The latter 
molecule have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON using ABIN instruction. 
Chemical formula, formula 
weight and Dx were calculated taking the solvate molecules into account.
;
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         12025
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.098
_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)+(0.1042P)²+69.7276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1820
_refine_special_details          SQUEEZE
_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. Restrained distances
 C35-C36A = C7S-C8S = C11S-C12S
 1.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C36) = Uanis(C36A)
Uanis(C37) = Uanis(C38)
Uanis(C33) = Uanis(C34)
Uanis(C6S) = Uanis(C5S) = Uanis(C4S) = Uanis(C3S) = Uanis(C2S) = Uanis(C1S)
Uanis(C12S) = Uanis(C11S) = Uanis(C10S) = Uanis(C9S) = Uanis(C8S) = Uanis(C7S)
4. Others
 Fixed Sof: C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C36A(0.5) H36D(0.5)
 H36E(0.5) H36F(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) C5S(0.5)
 H5SA(0.5) H5SB(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5) C7S(0.25)
 H7SA(0.25) H7SB(0.25) H7SC(0.25) C8S(0.25) H8SA(0.25) H8SB(0.25) C9S(0.25)
 H9SA(0.25) H9SB(0.25) C10S(0.25) H10A(0.25) H10B(0.25) C11S(0.25) H11A(0.25)
 H11B(0.25) C12S(0.25) H12A(0.25) H12B(0.25) H12C(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C2S(H2SA,
 H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C8S(H8SA,H8SB),
 C9S(H9SA,H9SB), C10S(H10A,H10B), C11S(H11A,H11B)
5.b Me refined with riding coordinates:
 C36A(H36D,H36E,H36F), C1S(H1SA,H1SB,H1SC), C6S(H6SA,H6SB,H6SC), C7S(H7SA,H7SB,
 H7SC), C12S(H12A,H12B,H12C)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
5.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37396(2) 0.46231(2) 0.62571(2) 0.02854(14) Uani 1 1 d . . . . .
S1 S 0.21201(2) 0.38791(3) 0.70260(4) 0.0448(2) Uani 1 1 d . . . . .
S2 S 0.25281(3) 0.33542(3) 0.49362(5) 0.0646(3) Uani 1 1 d . . . . .
P1 P 0.24953(2) 0.37277(2) 0.67650(3) 0.0341(2) Uani 1 1 d . . . . .
P2 P 0.26450(3) 0.38657(3) 0.52180(4) 0.0424(2) Uani 1 1 d . . . . .
F1 F 0.35042(5) 0.45844(5) 0.80288(7) 0.0389(4) Uani 1 1 d . . . . .
F2 F 0.39811(6) 0.46652(5) 0.44884(7) 0.0412(4) Uani 1 1 d . . . . .
O1 O 0.31902(6) 0.44397(6) 0.71695(8) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.35190(6) 0.42801(6) 0.51601(9) 0.0368(5) Uani 1 1 d . . . . .
O3 O 0.38628(6) 0.50162(6) 0.73183(8) 0.0331(5) Uani 1 1 d . . . . .
O4 O 0.38711(6) 0.50103(6) 0.51841(8) 0.0330(5) Uani 1 1 d . . . . .
O5 O 0.37508(6) 0.43341(6) 0.73656(9) 0.0354(5) Uani 1 1 d . . . . .
O6 O 0.42397(6) 0.46533(6) 0.53478(8) 0.0345(5) Uani 1 1 d . . . . .
O7 O 0.27017(7) 0.35951(6) 0.72124(9) 0.0382(5) Uani 1 1 d . . . . .
O8 O 0.23460(7) 0.33789(6) 0.63248(10) 0.0409(5) Uani 1 1 d . . . . .
O9 O 0.28058(8) 0.42184(8) 0.47796(11) 0.0574(7) Uani 1 1 d . . . . .
O10 O 0.23073(7) 0.39113(7) 0.55165(11) 0.0480(6) Uani 1 1 d . . . . .
N1 N 0.32320(7) 0.43948(7) 0.66127(10) 0.0312(5) Uani 1 1 d . . . . .
N2 N 0.33970(7) 0.42705(7) 0.56938(10) 0.0324(6) Uani 1 1 d . . . . .
N3 N 0.39098(7) 0.50632(7) 0.67507(10) 0.0291(5) Uani 1 1 d . . . . .
N4 N 0.38549(7) 0.50513(7) 0.57517(10) 0.0298(5) Uani 1 1 d . . . . .
N5 N 0.38817(7) 0.43694(7) 0.68294(11) 0.0326(6) Uani 1 1 d . . . . .
N6 N 0.41624(7) 0.45813(7) 0.59065(10) 0.0324(6) Uani 1 1 d . . . . .
C1 C 0.29219(9) 0.41002(9) 0.63636(13) 0.0317(6) Uani 1 1 d . . . . .
C2 C 0.30077(9) 0.40727(9) 0.57820(13) 0.0333(7) Uani 1 1 d . . . . .
C3 C 0.39915(8) 0.54120(9) 0.65514(12) 0.0287(6) Uani 1 1 d . . . . .
C4 C 0.39881(8) 0.54122(8) 0.59469(12) 0.0280(6) Uani 1 1 d . . . . .
C5 C 0.41757(9) 0.42992(9) 0.67414(13) 0.0340(7) Uani 1 1 d . . . . .
C6 C 0.43234(9) 0.43982(9) 0.61682(13) 0.0339(7) Uani 1 1 d . . . . .
C7 C 0.40423(9) 0.57457(8) 0.69105(12) 0.0301(6) Uani 1 1 d . . . . .
C8 C 0.37910(9) 0.59029(9) 0.68374(13) 0.0329(7) Uani 1 1 d . . . . .
H8 H 0.3603 0.5811 0.6541 0.039 Uiso 1 1 calc R . . . .
C9 C 0.38161(10) 0.61954(9) 0.71992(14) 0.0398(7) Uani 1 1 d . . . . .
H9 H 0.3641 0.6300 0.7154 0.048 Uiso 1 1 calc R . . . .
C10 C 0.40950(10) 0.63354(10) 0.76252(14) 0.0415(8) Uani 1 1 d . . . . .
H10 H 0.4110 0.6535 0.7873 0.050 Uiso 1 1 calc R . . . .
C11 C 0.43510(11) 0.61859(10) 0.76902(14) 0.0438(8) Uani 1 1 d . . . . .
H11 H 0.4546 0.6287 0.7978 0.053 Uiso 1 1 calc R . . . .
C12 C 0.43269(10) 0.58893(9) 0.73402(13) 0.0365(7) Uani 1 1 d . . . . .
H12 H 0.4501 0.5784 0.7390 0.044 Uiso 1 1 calc R . . . .
C13 C 0.41204(9) 0.57788(9) 0.56081(12) 0.0301(6) Uani 1 1 d . . . . .
C14 C 0.39088(9) 0.57744(10) 0.51380(13) 0.0339(7) Uani 1 1 d . . . . .
H14 H 0.3688 0.5530 0.5014 0.041 Uiso 1 1 calc R . . . .
C15 C 0.40188(10) 0.61255(10) 0.48490(14) 0.0392(7) Uani 1 1 d . . . . .
H15 H 0.3871 0.6122 0.4531 0.047 Uiso 1 1 calc R . . . .
C16 C 0.43474(11) 0.64832(10) 0.50261(14) 0.0421(8) Uani 1 1 d . . . . .
H16 H 0.4420 0.6725 0.4833 0.050 Uiso 1 1 calc R . . . .
C17 C 0.45673(10) 0.64865(10) 0.54804(13) 0.0372(7) Uani 1 1 d . . . . .
H17 H 0.4797 0.6729 0.5592 0.045 Uiso 1 1 calc R . . . .
C18 C 0.44560(9) 0.61387(9) 0.57751(13) 0.0319(6) Uani 1 1 d . . . . .
H18 H 0.4607 0.6143 0.6091 0.038 Uiso 1 1 calc R . . . .
C19 C 0.43466(11) 0.41566(10) 0.71756(15) 0.0430(8) Uani 1 1 d . . . . .
C20 C 0.47619(12) 0.43425(13) 0.72437(18) 0.0548(10) Uani 1 1 d . . . . .
H20 H 0.4935 0.4555 0.7004 0.066 Uiso 1 1 calc R . . . .
C21 C 0.49177(16) 0.42156(18) 0.7661(2) 0.0818(15) Uani 1 1 d . . . . .
H21 H 0.5199 0.4347 0.7712 0.098 Uiso 1 1 calc R . . . .
C22 C 0.46736(19) 0.39026(19) 0.8003(2) 0.0901(17) Uani 1 1 d . . . . .
H22 H 0.4786 0.3816 0.8285 0.108 Uiso 1 1 calc R . . . .
C23 C 0.42626(18) 0.37130(17) 0.7934(2) 0.0802(15) Uani 1 1 d . . . . .
H23 H 0.4093 0.3497 0.8172 0.096 Uiso 1 1 calc R . . . .
C24 C 0.40941(13) 0.38367(12) 0.75168(17) 0.0553(10) Uani 1 1 d . . . . .
H24 H 0.3812 0.3705 0.7467 0.066 Uiso 1 1 calc R . . . .
C25 C 0.45984(9) 0.42801(9) 0.59172(14) 0.0351(7) Uani 1 1 d . . . . .
C26 C 0.49250(9) 0.45470(10) 0.55963(14) 0.0376(7) Uani 1 1 d . . . . .
H26 H 0.4975 0.4811 0.5533 0.045 Uiso 1 1 calc R . . . .
C27 C 0.51759(10) 0.44243(11) 0.53703(15) 0.0471(9) Uani 1 1 d . . . . .
H27 H 0.5399 0.4605 0.5152 0.057 Uiso 1 1 calc R . . . .
C28 C 0.51033(11) 0.40385(12) 0.54603(16) 0.0488(9) Uani 1 1 d . . . . .
H28 H 0.5280 0.3958 0.5309 0.059 Uiso 1 1 calc R . . . .
C29 C 0.47737(12) 0.37683(12) 0.57716(17) 0.0508(9) Uani 1 1 d . . . . .
H29 H 0.4719 0.3502 0.5822 0.061 Uiso 1 1 calc R . . . .
C30 C 0.45256(10) 0.38909(10) 0.60076(15) 0.0435(8) Uani 1 1 d . . . . .
H30 H 0.4306 0.3711 0.6231 0.052 Uiso 1 1 calc R . . . .
C31 C 0.26811(10) 0.36385(10) 0.78193(14) 0.0423(8) Uani 1 1 d . . . . .
H31A H 0.2406 0.3458 0.7957 0.051 Uiso 1 1 calc R . . . .
H31B H 0.2758 0.3917 0.7915 0.051 Uiso 1 1 calc R . . . .
C32 C 0.29669(11) 0.35302(12) 0.80738(16) 0.0493(9) Uani 1 1 d . . . . .
H32A H 0.2907 0.3266 0.7938 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.2940 0.3523 0.8480 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.3241 0.3730 0.7970 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.20493(14) 0.29690(12) 0.6474(2) 0.0683(9) Uani 1 1 d . . . . .
H33A H 0.1944 0.2966 0.6851 0.082 Uiso 1 1 calc R . . . .
H33B H 0.1823 0.2866 0.6208 0.082 Uiso 1 1 calc R . . . .
C34 C 0.22226(14) 0.27116(12) 0.6464(2) 0.0683(9) Uani 1 1 d . . . . .
H34A H 0.2313 0.2703 0.6085 0.102 Uiso 1 1 calc GR . . . .
H34B H 0.2021 0.2441 0.6580 0.102 Uiso 1 1 calc GR . . . .
H34C H 0.2451 0.2817 0.6720 0.102 Uiso 1 1 calc GR . . . .
C35 C 0.29749(18) 0.42079(18) 0.42358(19) 0.0875(13) Uani 1 1 d D . . . .
H35A H 0.3212 0.4474 0.4167 0.105 Uiso 1 1 calc R . . A 1
H35B H 0.3069 0.4012 0.4257 0.105 Uiso 1 1 calc R . . A 1
C36 C 0.2710(3) 0.4107(4) 0.3766(4) 0.0875(13) Uani 0.5 1 d . . P B 1
H36A H 0.2478 0.3839 0.3820 0.131 Uiso 0.5 1 calc GR . P B 1
H36B H 0.2852 0.4110 0.3426 0.131 Uiso 0.5 1 calc GR . P B 1
H36C H 0.2620 0.4302 0.3732 0.131 Uiso 0.5 1 calc GR . P B 1
C37 C 0.18800(14) 0.36552(17) 0.5440(2) 0.0786(10) Uani 1 1 d . . . . .
H37A H 0.1741 0.3647 0.5791 0.094 Uiso 1 1 calc R . . . .
H37B H 0.1821 0.3380 0.5358 0.094 Uiso 1 1 calc R . . . .
C38 C 0.17248(14) 0.37947(17) 0.4985(2) 0.0786(10) Uani 1 1 d . . . . .
H38A H 0.1835 0.3770 0.4630 0.118 Uiso 1 1 calc GR . . . .
H38B H 0.1803 0.4075 0.5048 0.118 Uiso 1 1 calc GR . . . .
H38C H 0.1432 0.3632 0.4975 0.118 Uiso 1 1 calc GR . . . .
B1 B 0.35767(11) 0.45932(11) 0.74801(15) 0.0332(7) Uani 1 1 d . . . . .
B2 B 0.39067(11) 0.46526(11) 0.50469(15) 0.0348(8) Uani 1 1 d . . . . .
C36A C 0.3077(3) 0.4621(3) 0.4024(4) 0.0875(13) Uani 0.5 1 d D . P B 2
H36D H 0.3197 0.4664 0.3652 0.131 Uiso 0.5 1 calc R . P B 2
H36E H 0.2833 0.4639 0.4003 0.131 Uiso 0.5 1 calc R . P B 2
H36F H 0.3268 0.4826 0.4279 0.131 Uiso 0.5 1 calc R . P B 2
C1S C 0.3905(3) 0.2080(3) 0.6858(4) 0.0618(9) Uani 0.5 1 d . . P C 2
H1SA H 0.4025 0.2038 0.7193 0.093 Uiso 0.5 1 calc R . P C 2
H1SB H 0.3645 0.1841 0.6787 0.093 Uiso 0.5 1 calc R . P C 2
H1SC H 0.4082 0.2129 0.6538 0.093 Uiso 0.5 1 calc R . P C 2
C2S C 0.3849(3) 0.2438(3) 0.6943(4) 0.0618(9) Uani 0.5 1 d . . P C 2
H2SA H 0.4113 0.2675 0.7025 0.074 Uiso 0.5 1 calc R . P C 2
H2SB H 0.3676 0.2388 0.7273 0.074 Uiso 0.5 1 calc R . P C 2
C3S C 0.3664(3) 0.2532(3) 0.6445(4) 0.0618(9) Uani 0.5 1 d . . P C 2
H3SA H 0.3849 0.2608 0.6124 0.074 Uiso 0.5 1 calc R . P C 2
H3SB H 0.3412 0.2287 0.6341 0.074 Uiso 0.5 1 calc R . P C 2
C4S C 0.3575(3) 0.2863(3) 0.6558(4) 0.0618(9) Uani 0.5 1 d . . P C 2
H4SA H 0.3828 0.3108 0.6659 0.074 Uiso 0.5 1 calc R . P C 2
H4SB H 0.3394 0.2788 0.6883 0.074 Uiso 0.5 1 calc R . P C 2
C5S C 0.3385(3) 0.2960(3) 0.6070(4) 0.0618(9) Uani 0.5 1 d . . P C 2
H5SA H 0.3125 0.2720 0.5982 0.074 Uiso 0.5 1 calc R . P C 2
H5SB H 0.3559 0.3022 0.5739 0.074 Uiso 0.5 1 calc R . P C 2
C6S C 0.3315(3) 0.3321(3) 0.6183(4) 0.0618(9) Uani 0.5 1 d . . P C 2
H6SA H 0.3193 0.3367 0.5855 0.093 Uiso 0.5 1 calc R . P C 2
H6SB H 0.3137 0.3260 0.6505 0.093 Uiso 0.5 1 calc R . P C 2
H6SC H 0.3572 0.3562 0.6261 0.093 Uiso 0.5 1 calc R . P C 2
C7S C 0.2464(5) 0.4980(6) 0.4197(7) 0.074(2) Uani 0.25 1 d D . P D 1
H7SA H 0.2199 0.4896 0.4041 0.110 Uiso 0.25 1 calc R . P D 1
H7SB H 0.2461 0.4752 0.4382 0.110 Uiso 0.25 1 calc R . P D 1
H7SC H 0.2533 0.5195 0.4469 0.110 Uiso 0.25 1 calc R . P D 1
C8S C 0.2770(5) 0.5130(6) 0.3734(7) 0.074(2) Uani 0.25 1 d D . P D 1
H8SA H 0.2759 0.5351 0.3545 0.088 Uiso 0.25 1 calc R . P D 1
H8SB H 0.2686 0.4911 0.3459 0.088 Uiso 0.25 1 calc R . P D 1
C9S C 0.3211(6) 0.5279(6) 0.3883(8) 0.074(2) Uani 0.25 1 d . . P D 1
H9SA H 0.3300 0.5519 0.4119 0.088 Uiso 0.25 1 calc R . P D 1
H9SB H 0.3212 0.5071 0.4125 0.088 Uiso 0.25 1 calc R . P D 1
C10S C 0.3531(6) 0.5383(6) 0.3458(8) 0.074(2) Uani 0.25 1 d . . P D 1
H10A H 0.3434 0.5153 0.3199 0.088 Uiso 0.25 1 calc R . P D 1
H10B H 0.3553 0.5611 0.3239 0.088 Uiso 0.25 1 calc R . P D 1
C11S C 0.3931(5) 0.5488(6) 0.3626(7) 0.074(2) Uani 0.25 1 d D . P D 1
H11A H 0.3914 0.5248 0.3804 0.088 Uiso 0.25 1 calc R . P D 1
H11B H 0.4016 0.5695 0.3919 0.088 Uiso 0.25 1 calc R . P D 1
C12S C 0.4257(5) 0.5634(6) 0.3207(7) 0.074(2) Uani 0.25 1 d D . P D 1
H12A H 0.4507 0.5691 0.3389 0.110 Uiso 0.25 1 calc R . P D 1
H12B H 0.4188 0.5430 0.2919 0.110 Uiso 0.25 1 calc R . P D 1
H12C H 0.4290 0.5880 0.3034 0.110 Uiso 0.25 1 calc R . P D 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 N1 1.902(2) . ?
Fe1 N2 1.905(3) . ?
Fe1 N3 1.899(2) . ?
Fe1 N4 1.914(2) . ?
Fe1 N5 1.919(3) . ?
Fe1 N6 1.913(2) . ?
S1 P1 1.9176(11) . ?
S2 P2 1.9150(14) . ?
P1 O7 1.568(2) . ?
P1 O8 1.576(2) . ?
P1 C1 1.827(3) . ?
P2 O9 1.581(3) . ?
P2 O10 1.572(3) . ?
P2 C2 1.820(3) . ?
F1 B1 1.343(4) . ?
F2 B2 1.366(4) . ?
O1 N1 1.367(3) . ?
O1 B1 1.499(4) . ?
O2 N2 1.358(3) . ?
O2 B2 1.493(4) . ?
O3 N3 1.374(3) . ?
O3 B1 1.494(4) . ?
O4 N4 1.376(3) . ?
O4 B2 1.491(4) . ?
O5 N5 1.364(3) . ?
O5 B1 1.483(4) . ?
O6 N6 1.371(3) . ?
O6 B2 1.473(4) . ?
O7 C31 1.472(4) . ?
O8 C33 1.460(5) . ?
O9 C35 1.468(6) . ?
O10 C37 1.449(5) . ?
N1 C1 1.312(4) . ?
N2 C2 1.318(4) . ?
N3 C3 1.310(4) . ?
N4 C4 1.307(4) . ?
N5 C5 1.309(4) . ?
N6 C6 1.311(4) . ?
C1 C2 1.450(4) . ?
C3 C4 1.450(4) . ?
C3 C7 1.479(4) . ?
C4 C13 1.484(4) . ?
C5 C6 1.464(4) . ?
C5 C19 1.479(5) . ?
C6 C25 1.477(4) . ?
C7 C8 1.389(4) . ?
C7 C12 1.403(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 C18 1.403(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(5) . ?
C19 C24 1.393(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 C30 1.401(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.492(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.449(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.438(11) . ?
C35 C36A 1.526(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.470(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.517(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.526(12) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.506(12) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.525(12) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.568(12) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C8S 1.511(8) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.54(3) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.49(3) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C10S C11S 1.45(3) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C11S C12S 1.483(8) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 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
N1 Fe1 N2 78.52(11) . . ?
N1 Fe1 N4 115.17(11) . . ?
N1 Fe1 N5 86.19(10) . . ?
N1 Fe1 N6 151.99(11) . . ?
N2 Fe1 N4 86.91(11) . . ?
N2 Fe1 N5 114.62(11) . . ?
N2 Fe1 N6 86.82(11) . . ?
N3 Fe1 N1 87.14(10) . . ?
N3 Fe1 N2 152.64(11) . . ?
N3 Fe1 N4 78.20(10) . . ?
N3 Fe1 N5 87.18(11) . . ?
N3 Fe1 N6 114.93(11) . . ?
N4 Fe1 N5 153.05(11) . . ?
N6 Fe1 N4 87.39(11) . . ?
N6 Fe1 N5 78.35(11) . . ?
O7 P1 S1 117.43(9) . . ?
O7 P1 O8 102.02(12) . . ?
O7 P1 C1 102.28(13) . . ?
O8 P1 S1 118.02(10) . . ?
O8 P1 C1 96.87(13) . . ?
C1 P1 S1 116.95(10) . . ?
O9 P2 S2 116.20(12) . . ?
O9 P2 C2 103.42(14) . . ?
O10 P2 S2 119.68(11) . . ?
O10 P2 O9 101.37(15) . . ?
O10 P2 C2 96.36(14) . . ?
C2 P2 S2 116.63(11) . . ?
N1 O1 B1 112.2(2) . . ?
N2 O2 B2 111.4(2) . . ?
N3 O3 B1 112.2(2) . . ?
N4 O4 B2 110.8(2) . . ?
N5 O5 B1 112.2(2) . . ?
N6 O6 B2 112.2(2) . . ?
C31 O7 P1 125.1(2) . . ?
C33 O8 P1 121.0(3) . . ?
C35 O9 P2 123.8(3) . . ?
C37 O10 P2 126.2(3) . . ?
O1 N1 Fe1 122.64(18) . . ?
C1 N1 Fe1 118.6(2) . . ?
C1 N1 O1 116.1(2) . . ?
O2 N2 Fe1 122.83(18) . . ?
C2 N2 Fe1 118.9(2) . . ?
C2 N2 O2 116.5(3) . . ?
O3 N3 Fe1 122.44(17) . . ?
C3 N3 Fe1 119.3(2) . . ?
C3 N3 O3 116.5(2) . . ?
O4 N4 Fe1 122.14(17) . . ?
C4 N4 Fe1 119.4(2) . . ?
C4 N4 O4 117.5(2) . . ?
O5 N5 Fe1 122.68(18) . . ?
C5 N5 Fe1 119.3(2) . . ?
C5 N5 O5 116.6(3) . . ?
O6 N6 Fe1 121.40(19) . . ?
C6 N6 Fe1 119.3(2) . . ?
C6 N6 O6 117.6(2) . . ?
N1 C1 P1 121.0(2) . . ?
N1 C1 C2 111.0(3) . . ?
C2 C1 P1 126.8(2) . . ?
N2 C2 P2 122.6(2) . . ?
N2 C2 C1 110.4(3) . . ?
C1 C2 P2 126.5(2) . . ?
N3 C3 C4 111.6(2) . . ?
N3 C3 C7 122.8(3) . . ?
C4 C3 C7 125.4(3) . . ?
N4 C4 C3 110.9(3) . . ?
N4 C4 C13 125.8(3) . . ?
C3 C4 C13 123.3(2) . . ?
N5 C5 C6 111.2(3) . . ?
N5 C5 C19 123.9(3) . . ?
C6 C5 C19 124.8(3) . . ?
N6 C6 C5 111.3(3) . . ?
N6 C6 C25 125.3(3) . . ?
C5 C6 C25 123.3(3) . . ?
C8 C7 C3 119.3(3) . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 C3 120.6(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 120.4 . . ?
C11 C12 C7 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C4 120.9(3) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 C4 119.7(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C5 120.1(3) . . ?
C24 C19 C5 120.0(3) . . ?
C24 C19 C20 120.0(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 118.9(4) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C6 121.4(3) . . ?
C26 C25 C30 120.0(3) . . ?
C30 C25 C6 118.6(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
O7 C31 H31A 110.4 . . ?
O7 C31 H31B 110.4 . . ?
O7 C31 C32 106.5(3) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 H33A 109.4 . . ?
O8 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 O8 111.0(4) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C35 H35A 108.3 . . ?
O9 C35 H35B 108.3 . . ?
O9 C35 C36A 98.9(5) . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 O9 116.1(6) . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O10 C37 H37A 109.2 . . ?
O10 C37 H37B 109.2 . . ?
O10 C37 C38 112.2(4) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 B1 O1 108.9(3) . . ?
F1 B1 O3 108.2(3) . . ?
F1 B1 O5 108.9(3) . . ?
O3 B1 O1 110.4(3) . . ?
O5 B1 O1 109.8(3) . . ?
O5 B1 O3 110.6(2) . . ?
F2 B2 O2 107.7(3) . . ?
F2 B2 O4 107.4(3) . . ?
F2 B2 O6 108.2(3) . . ?
O4 B2 O2 109.9(3) . . ?
O6 B2 O2 111.5(3) . . ?
O6 B2 O4 112.0(3) . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1S C2S H2SA 108.8 . . ?
C1S C2S H2SB 108.8 . . ?
C1S C2S C3S 114.0(8) . . ?
H2SA C2S H2SB 107.6 . . ?
C3S C2S H2SA 108.8 . . ?
C3S C2S H2SB 108.8 . . ?
C2S C3S H3SA 109.0 . . ?
C2S C3S H3SB 109.0 . . ?
H3SA C3S H3SB 107.8 . . ?
C4S C3S C2S 113.1(7) . . ?
C4S C3S H3SA 109.0 . . ?
C4S C3S H3SB 109.0 . . ?
C3S C4S H4SA 108.7 . . ?
C3S C4S H4SB 108.7 . . ?
C3S C4S C5S 114.3(7) . . ?
H4SA C4S H4SB 107.6 . . ?
C5S C4S H4SA 108.7 . . ?
C5S C4S H4SB 108.7 . . ?
C4S C5S H5SA 108.8 . . ?
C4S C5S H5SB 108.8 . . ?
C4S C5S C6S 113.7(7) . . ?
H5SA C5S H5SB 107.7 . . ?
C6S C5S H5SA 108.8 . . ?
C6S C5S H5SB 108.8 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
C7S C8S H8SA 107.7 . . ?
C7S C8S H8SB 107.7 . . ?
C7S C8S C9S 118.6(16) . . ?
H8SA C8S H8SB 107.1 . . ?
C9S C8S H8SA 107.7 . . ?
C9S C8S H8SB 107.7 . . ?
C8S C9S H9SA 106.5 . . ?
C8S C9S H9SB 106.5 . . ?
H9SA C9S H9SB 106.5 . . ?
C10S C9S C8S 123.5(16) . . ?
C10S C9S H9SA 106.5 . . ?
C10S C9S H9SB 106.5 . . ?
C9S C10S H10A 107.2 . . ?
C9S C10S H10B 107.2 . . ?
H10A C10S H10B 106.8 . . ?
C11S C10S C9S 120.5(17) . . ?
C11S C10S H10A 107.2 . . ?
C11S C10S H10B 107.2 . . ?
C10S C11S H11A 107.3 . . ?
C10S C11S H11B 107.3 . . ?
C10S C11S C12S 119.9(17) . . ?
H11A C11S H11B 106.9 . . ?
C12S C11S H11A 107.3 . . ?
C12S C11S H11B 107.3 . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 P1 152.71(16) . . . . ?
Fe1 N1 C1 C2 -15.4(3) . . . . ?
Fe1 N2 C2 P2 158.89(16) . . . . ?
Fe1 N2 C2 C1 -12.8(3) . . . . ?
Fe1 N3 C3 C4 -8.1(3) . . . . ?
Fe1 N3 C3 C7 166.7(2) . . . . ?
Fe1 N4 C4 C3 -5.0(3) . . . . ?
Fe1 N4 C4 C13 174.9(2) . . . . ?
Fe1 N5 C5 C6 -5.9(3) . . . . ?
Fe1 N5 C5 C19 171.4(2) . . . . ?
Fe1 N6 C6 C5 -7.7(3) . . . . ?
Fe1 N6 C6 C25 168.6(2) . . . . ?
S1 P1 O7 C31 -10.4(3) . . . . ?
S1 P1 O8 C33 -67.1(3) . . . . ?
S1 P1 C1 N1 79.0(3) . . . . ?
S1 P1 C1 C2 -114.8(2) . . . . ?
S2 P2 O9 C35 -18.2(4) . . . . ?
S2 P2 O10 C37 -23.9(4) . . . . ?
S2 P2 C2 N2 83.2(3) . . . . ?
S2 P2 C2 C1 -106.5(3) . . . . ?
P1 O7 C31 C32 -171.8(2) . . . . ?
P1 O8 C33 C34 -113.2(4) . . . . ?
P1 C1 C2 P2 38.8(4) . . . . ?
P1 C1 C2 N2 -149.9(2) . . . . ?
P2 O9 C35 C36 99.6(7) . . . . ?
P2 O9 C35 C36A -179.0(5) . . . . ?
P2 O10 C37 C38 -89.4(5) . . . . ?
O1 N1 C1 P1 -9.5(3) . . . . ?
O1 N1 C1 C2 -177.7(2) . . . . ?
O2 N2 C2 P2 -6.3(4) . . . . ?
O2 N2 C2 C1 -177.9(2) . . . . ?
O3 N3 C3 C4 -173.3(2) . . . . ?
O3 N3 C3 C7 1.6(4) . . . . ?
O4 N4 C4 C3 -173.8(2) . . . . ?
O4 N4 C4 C13 6.2(4) . . . . ?
O5 N5 C5 C6 -172.4(2) . . . . ?
O5 N5 C5 C19 4.9(4) . . . . ?
O6 N6 C6 C5 -173.1(2) . . . . ?
O6 N6 C6 C25 3.2(4) . . . . ?
O7 P1 O8 C33 63.2(3) . . . . ?
O7 P1 C1 N1 -50.7(3) . . . . ?
O7 P1 C1 C2 115.4(3) . . . . ?
O8 P1 O7 C31 -141.1(2) . . . . ?
O8 P1 C1 N1 -154.7(2) . . . . ?
O8 P1 C1 C2 11.5(3) . . . . ?
O9 P2 O10 C37 105.4(3) . . . . ?
O9 P2 C2 N2 -45.6(3) . . . . ?
O9 P2 C2 C1 124.7(3) . . . . ?
O10 P2 O9 C35 -149.6(3) . . . . ?
O10 P2 C2 N2 -148.9(3) . . . . ?
O10 P2 C2 C1 21.3(3) . . . . ?
N1 Fe1 N3 O3 52.2(2) . . . . ?
N1 Fe1 N3 C3 -112.1(2) . . . . ?
N1 O1 B1 F1 -172.7(2) . . . . ?
N1 O1 B1 O3 68.6(3) . . . . ?
N1 O1 B1 O5 -53.6(3) . . . . ?
N1 C1 C2 P2 -153.9(2) . . . . ?
N1 C1 C2 N2 17.4(4) . . . . ?
N2 Fe1 N3 O3 110.2(3) . . . . ?
N2 Fe1 N3 C3 -54.1(3) . . . . ?
N2 O2 B2 F2 -172.0(2) . . . . ?
N2 O2 B2 O4 -55.4(3) . . . . ?
N2 O2 B2 O6 69.4(3) . . . . ?
N3 O3 B1 F1 -171.2(2) . . . . ?
N3 O3 B1 O1 -52.1(3) . . . . ?
N3 O3 B1 O5 69.6(3) . . . . ?
N3 C3 C4 N4 8.1(3) . . . . ?
N3 C3 C4 C13 -171.9(3) . . . . ?
N3 C3 C7 C8 -120.2(3) . . . . ?
N3 C3 C7 C12 56.5(4) . . . . ?
N4 Fe1 N3 O3 168.6(2) . . . . ?
N4 Fe1 N3 C3 4.4(2) . . . . ?
N4 O4 B2 F2 -171.1(2) . . . . ?
N4 O4 B2 O2 72.0(3) . . . . ?
N4 O4 B2 O6 -52.4(3) . . . . ?
N4 C4 C13 C14 41.6(4) . . . . ?
N4 C4 C13 C18 -140.6(3) . . . . ?
N5 Fe1 N3 O3 -34.1(2) . . . . ?
N5 Fe1 N3 C3 161.6(2) . . . . ?
N5 O5 B1 F1 -171.8(2) . . . . ?
N5 O5 B1 O1 69.1(3) . . . . ?
N5 O5 B1 O3 -53.0(3) . . . . ?
N5 C5 C6 N6 8.4(4) . . . . ?
N5 C5 C6 C25 -168.0(3) . . . . ?
N5 C5 C19 C20 -132.4(4) . . . . ?
N5 C5 C19 C24 47.6(5) . . . . ?
N6 Fe1 N3 O3 -109.9(2) . . . . ?
N6 Fe1 N3 C3 85.8(2) . . . . ?
N6 O6 B2 F2 -170.9(2) . . . . ?
N6 O6 B2 O2 -52.6(3) . . . . ?
N6 O6 B2 O4 70.9(3) . . . . ?
N6 C6 C25 C26 47.9(5) . . . . ?
N6 C6 C25 C30 -132.2(3) . . . . ?
C1 P1 O7 C31 119.0(2) . . . . ?
C1 P1 O8 C33 167.4(3) . . . . ?
C2 P2 O9 C35 110.9(3) . . . . ?
C2 P2 O10 C37 -149.5(3) . . . . ?
C3 C4 C13 C14 -138.4(3) . . . . ?
C3 C4 C13 C18 39.4(4) . . . . ?
C3 C7 C8 C9 175.1(3) . . . . ?
C3 C7 C12 C11 -176.2(3) . . . . ?
C4 C3 C7 C8 53.9(4) . . . . ?
C4 C3 C7 C12 -129.4(3) . . . . ?
C4 C13 C14 C15 175.3(3) . . . . ?
C4 C13 C18 C17 -176.2(3) . . . . ?
C5 C6 C25 C26 -136.3(3) . . . . ?
C5 C6 C25 C30 43.7(5) . . . . ?
C5 C19 C20 C21 178.0(4) . . . . ?
C5 C19 C24 C23 -178.5(4) . . . . ?
C6 C5 C19 C20 44.5(5) . . . . ?
C6 C5 C19 C24 -135.4(3) . . . . ?
C6 C25 C26 C27 179.8(3) . . . . ?
C6 C25 C30 C29 179.0(3) . . . . ?
C7 C3 C4 N4 -166.6(3) . . . . ?
C7 C3 C4 C13 13.4(4) . . . . ?
C7 C8 C9 C10 1.2(5) . . . . ?
C8 C7 C12 C11 0.5(5) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 C7 1.0(5) . . . . ?
C12 C7 C8 C9 -1.6(4) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C14 C13 C18 C17 1.6(4) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C16 C17 C18 -2.2(5) . . . . ?
C16 C17 C18 C13 0.8(5) . . . . ?
C18 C13 C14 C15 -2.5(4) . . . . ?
C19 C5 C6 N6 -168.9(3) . . . . ?
C19 C5 C6 C25 14.7(5) . . . . ?
C19 C20 C21 C22 1.7(8) . . . . ?
C20 C19 C24 C23 1.6(6) . . . . ?
C20 C21 C22 C23 -0.8(9) . . . . ?
C21 C22 C23 C24 0.3(9) . . . . ?
C22 C23 C24 C19 -0.7(7) . . . . ?
C24 C19 C20 C21 -2.1(6) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C25 C30 C29 -1.0(5) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C27 C28 C29 C30 -2.2(6) . . . . ?
C28 C29 C30 C25 2.2(6) . . . . ?
C30 C25 C26 C27 -0.2(5) . . . . ?
B1 O1 N1 Fe1 -14.3(3) . . . . ?
B1 O1 N1 C1 147.2(3) . . . . ?
B1 O3 N3 Fe1 -14.9(3) . . . . ?
B1 O3 N3 C3 149.7(3) . . . . ?
B1 O5 N5 Fe1 -13.8(3) . . . . ?
B1 O5 N5 C5 152.2(3) . . . . ?
B2 O2 N2 Fe1 -13.7(3) . . . . ?
B2 O2 N2 C2 150.8(3) . . . . ?
B2 O4 N4 Fe1 -16.3(3) . . . . ?
B2 O4 N4 C4 152.1(3) . . . . ?
B2 O6 N6 Fe1 -15.5(3) . . . . ?
B2 O6 N6 C6 149.5(3) . . . . ?
C1S C2S C3S C4S 174.6(8) . . . . ?
C2S C3S C4S C5S -179.2(7) . . . . ?
C3S C4S C5S C6S -177.0(7) . . . . ?
C7S C8S C9S C10S 171.8(18) . . . . ?
C8S C9S C10S C11S -174.6(18) . . . . ?
C9S C10S C11S C12S -173.2(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/heptane'
####################################################################### 
# 
# 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_od16
_database_code_depnum_ccdc_archive 'CCDC 1443230'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_audit_creation_date             2015-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H30 B2 Cl F2 Fe N6 O6 P, 3(C H2 Cl2)'
_chemical_formula_sum            'C45 H36 B2 Cl7 F2 Fe N6 O6 P'
_chemical_formula_weight         1151.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4722(3)
_cell_length_b                   12.3493(2)
_cell_length_c                   30.3441(6)
_cell_angle_alpha                90
_cell_angle_beta                 126.4700(10)
_cell_angle_gamma                90
_cell_volume                     4963.81(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.68
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    6.734
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1501
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            68310
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.716
_diffrn_reflns_theta_min         3.144
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6464
_reflns_number_total             8717
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      0.995
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C1S(H1SA,H1SB), C3S(H3SA,H3SB)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17202(3) 0.42448(3) 0.68636(2) 0.01231(10) Uani 1 1 d . . . . .
Cl1 Cl 0.23040(6) 0.42499(6) 0.56282(3) 0.02694(17) Uani 1 1 d . . . . .
P1 P 0.35208(6) 0.63532(5) 0.64650(3) 0.01960(16) Uani 1 1 d . . . . .
F1 F 0.35095(13) 0.66254(11) 0.81346(6) 0.0210(3) Uani 1 1 d . . . . .
F2 F -0.00417(13) 0.18182(12) 0.56081(6) 0.0231(4) Uani 1 1 d . . . . .
O1 O 0.28282(15) 0.62452(13) 0.72281(7) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.13375(16) 0.29355(13) 0.59677(8) 0.0187(4) Uani 1 1 d . . . . .
O3 O 0.34656(15) 0.48418(14) 0.79305(7) 0.0182(4) Uani 1 1 d . . . . .
O4 O 0.09248(16) 0.20780(13) 0.65386(8) 0.0191(4) Uani 1 1 d . . . . .
O5 O 0.19292(15) 0.58513(14) 0.76179(7) 0.0175(4) Uani 1 1 d . . . . .
O6 O -0.01632(15) 0.34968(14) 0.58935(7) 0.0185(4) Uani 1 1 d . . . . .
N1 N 0.24229(18) 0.54554(16) 0.68418(9) 0.0148(5) Uani 1 1 d . . . . .
N2 N 0.18357(18) 0.38123(17) 0.63011(9) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.28937(18) 0.40025(16) 0.75952(9) 0.0153(5) Uani 1 1 d . . . . .
N4 N 0.15965(18) 0.27400(17) 0.69665(9) 0.0162(5) Uani 1 1 d . . . . .
N5 N 0.12620(18) 0.52204(16) 0.71650(9) 0.0146(5) Uani 1 1 d . . . . .
N6 N 0.02912(18) 0.42446(16) 0.63090(9) 0.0152(5) Uani 1 1 d . . . . .
C1 C 0.2676(2) 0.5443(2) 0.65033(11) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.2253(2) 0.4482(2) 0.61646(11) 0.0155(6) Uani 1 1 d . . . . .
C3 C 0.3017(2) 0.3059(2) 0.78269(11) 0.0163(6) Uani 1 1 d . . . . .
C4 C 0.2296(2) 0.2270(2) 0.74290(11) 0.0170(6) Uani 1 1 d . . . . .
C5 C 0.0313(2) 0.55010(19) 0.68683(11) 0.0147(6) Uani 1 1 d . . . . .
C6 C -0.0292(2) 0.48043(19) 0.63832(11) 0.0153(6) Uani 1 1 d . . . . .
C7 C 0.4517(2) 0.6580(2) 0.71921(12) 0.0216(6) Uani 1 1 d . . . . .
C8 C 0.4951(3) 0.7578(3) 0.73877(16) 0.0464(10) Uani 1 1 d . . . . .
H8 H 0.4675 0.8191 0.7153 0.056 Uiso 1 1 calc R . . . .
C9 C 0.5793(3) 0.7696(3) 0.79269(17) 0.0630(14) Uani 1 1 d . . . . .
H9 H 0.6098 0.8388 0.8056 0.076 Uiso 1 1 calc R . . . .
C10 C 0.6194(3) 0.6820(3) 0.82791(15) 0.0434(9) Uani 1 1 d . . . . .
H10 H 0.6759 0.6911 0.8651 0.052 Uiso 1 1 calc R . . . .
C11 C 0.5771(3) 0.5826(3) 0.80883(13) 0.0304(7) Uani 1 1 d . . . . .
H11 H 0.6044 0.5216 0.8326 0.036 Uiso 1 1 calc R . . . .
C12 C 0.4942(2) 0.5703(2) 0.75466(13) 0.0279(7) Uani 1 1 d . . . . .
H12 H 0.4658 0.5004 0.7415 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2813(2) 0.7631(2) 0.62159(12) 0.0206(6) Uani 1 1 d . . . . .
C14 C 0.2564(3) 0.8002(2) 0.57145(12) 0.0271(7) Uani 1 1 d . . . . .
H14 H 0.2735 0.7581 0.5518 0.033 Uiso 1 1 calc R . . . .
C15 C 0.2069(3) 0.8983(2) 0.55016(13) 0.0316(8) Uani 1 1 d . . . . .
H15 H 0.1907 0.9233 0.5162 0.038 Uiso 1 1 calc R . . . .
C16 C 0.1809(2) 0.9598(2) 0.57797(13) 0.0293(7) Uani 1 1 d . . . . .
H16 H 0.1469 1.0269 0.5631 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2047(3) 0.9234(2) 0.62806(13) 0.0263(7) Uani 1 1 d . . . . .
H17 H 0.1871 0.9656 0.6474 0.032 Uiso 1 1 calc R . . . .
C18 C 0.2543(2) 0.8251(2) 0.64939(12) 0.0230(6) Uani 1 1 d . . . . .
H18 H 0.2699 0.7999 0.6832 0.028 Uiso 1 1 calc R . . . .
C19 C 0.3720(2) 0.2884(2) 0.84278(11) 0.0193(6) Uani 1 1 d . . . . .
C20 C 0.4675(2) 0.3353(2) 0.87497(12) 0.0243(7) Uani 1 1 d . . . . .
H20 H 0.4925 0.3732 0.8581 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5266(3) 0.3268(3) 0.93186(13) 0.0300(7) Uani 1 1 d . . . . .
H21 H 0.5919 0.3585 0.9539 0.036 Uiso 1 1 calc R . . . .
C22 C 0.4891(3) 0.2715(3) 0.95613(13) 0.0348(8) Uani 1 1 d . . . . .
H22 H 0.5283 0.2674 0.9949 0.042 Uiso 1 1 calc R . . . .
C23 C 0.3961(3) 0.2229(2) 0.92470(13) 0.0321(8) Uani 1 1 d . . . . .
H23 H 0.3720 0.1842 0.9418 0.039 Uiso 1 1 calc R . . . .
C24 C 0.3369(3) 0.2300(2) 0.86786(12) 0.0237(7) Uani 1 1 d . . . . .
H24 H 0.2730 0.1953 0.8462 0.028 Uiso 1 1 calc R . . . .
C25 C 0.2371(3) 0.1085(2) 0.75153(12) 0.0209(7) Uani 1 1 d . . . . .
C26 C 0.1512(3) 0.0458(2) 0.73014(13) 0.0259(7) Uani 1 1 d . . . . .
H26 H 0.0866 0.0792 0.7103 0.031 Uiso 1 1 calc R . . . .
C27 C 0.1596(3) -0.0655(2) 0.73776(15) 0.0379(9) Uani 1 1 d . . . . .
H27 H 0.1008 -0.1083 0.7233 0.045 Uiso 1 1 calc R . . . .
C28 C 0.2524(4) -0.1134(2) 0.76612(16) 0.0467(11) Uani 1 1 d . . . . .
H28 H 0.2577 -0.1897 0.7711 0.056 Uiso 1 1 calc R . . . .
C29 C 0.3381(3) -0.0527(3) 0.78751(14) 0.0437(10) Uani 1 1 d . . . . .
H29 H 0.4021 -0.0873 0.8071 0.052 Uiso 1 1 calc R . . . .
C30 C 0.3316(3) 0.0600(2) 0.78054(13) 0.0300(8) Uani 1 1 d . . . . .
H30 H 0.3907 0.1023 0.7954 0.036 Uiso 1 1 calc R . . . .
C31 C -0.0097(2) 0.6471(2) 0.69597(11) 0.0168(6) Uani 1 1 d . . . . .
C32 C -0.0762(2) 0.7140(2) 0.65145(12) 0.0213(6) Uani 1 1 d . . . . .
H32 H -0.0965 0.6949 0.6159 0.026 Uiso 1 1 calc R . . . .
C33 C -0.1127(3) 0.8077(2) 0.65872(13) 0.0271(7) Uani 1 1 d . . . . .
H33 H -0.1567 0.8536 0.6284 0.032 Uiso 1 1 calc R . . . .
C34 C -0.0849(3) 0.8348(2) 0.71054(14) 0.0297(7) Uani 1 1 d . . . . .
H34 H -0.1106 0.8988 0.7155 0.036 Uiso 1 1 calc R . . . .
C35 C -0.0202(3) 0.7685(2) 0.75455(13) 0.0257(7) Uani 1 1 d . . . . .
H35 H -0.0013 0.7872 0.7899 0.031 Uiso 1 1 calc R . . . .
C36 C 0.0177(2) 0.6748(2) 0.74787(12) 0.0206(6) Uani 1 1 d . . . . .
H36 H 0.0622 0.6295 0.7785 0.025 Uiso 1 1 calc R . . . .
C37 C -0.1393(2) 0.46917(19) 0.60583(11) 0.0164(6) Uani 1 1 d . . . . .
C38 C -0.1854(2) 0.4683(2) 0.63271(12) 0.0193(6) Uani 1 1 d . . . . .
H38 H -0.1453 0.4767 0.6714 0.023 Uiso 1 1 calc R . . . .
C39 C -0.2882(2) 0.4555(2) 0.60319(13) 0.0254(7) Uani 1 1 d . . . . .
H39 H -0.3187 0.4541 0.6217 0.031 Uiso 1 1 calc R . . . .
C40 C -0.3477(3) 0.4444(2) 0.54662(13) 0.0282(7) Uani 1 1 d . . . . .
H40 H -0.4187 0.4363 0.5264 0.034 Uiso 1 1 calc R . . . .
C41 C -0.3030(2) 0.4453(2) 0.51951(12) 0.0257(7) Uani 1 1 d . . . . .
H41 H -0.3435 0.4377 0.4808 0.031 Uiso 1 1 calc R . . . .
C42 C -0.1996(2) 0.4574(2) 0.54900(12) 0.0209(6) Uani 1 1 d . . . . .
H42 H -0.1694 0.4577 0.5304 0.025 Uiso 1 1 calc R . . . .
B1 B 0.2939(3) 0.5891(2) 0.77344(13) 0.0164(6) Uani 1 1 d . . . . .
B2 B 0.0508(3) 0.2573(2) 0.60004(13) 0.0188(7) Uani 1 1 d . . . . .
Cl4 Cl -0.33920(9) 0.02989(7) 0.58210(5) 0.0551(3) Uani 1 1 d . . . . .
Cl5 Cl -0.16894(10) 0.14685(11) 0.59946(5) 0.0730(4) Uani 1 1 d . . . . .
C2S C -0.2663(3) 0.1486(3) 0.60732(16) 0.0461(9) Uani 1 1 d . . . . .
H2SA H -0.3104 0.2119 0.5876 0.055 Uiso 1 1 calc R . . . .
H2SB H -0.2367 0.1568 0.6466 0.055 Uiso 1 1 calc R . . . .
Cl2 Cl -0.05292(7) 0.87507(7) 0.56152(4) 0.0443(2) Uani 1 1 d . . . . .
Cl3 Cl 0.01712(7) 0.65188(7) 0.56879(3) 0.0397(2) Uani 1 1 d . . . . .
C1S C -0.0218(3) 0.7752(3) 0.53201(14) 0.0394(9) Uani 1 1 d . . . . .
H1SA H -0.0814 0.7615 0.4939 0.047 Uiso 1 1 calc R . . . .
H1SB H 0.0331 0.8029 0.5307 0.047 Uiso 1 1 calc R . . . .
Cl6 Cl -0.47307(9) 0.69097(8) 0.42852(4) 0.0546(3) Uani 1 1 d . . . . .
Cl7 Cl -0.31282(9) 0.84965(10) 0.47548(5) 0.0666(3) Uani 1 1 d . . . . .
C3S C -0.4430(3) 0.8270(4) 0.4281(2) 0.0618(12) Uani 1 1 d . . . . .
H3SA H -0.4648 0.8468 0.3909 0.074 Uiso 1 1 calc R . . . .
H3SB H -0.4799 0.8737 0.4373 0.074 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 N1 1.916(2) . ?
Fe1 N2 1.903(2) . ?
Fe1 N3 1.911(2) . ?
Fe1 N4 1.915(2) . ?
Fe1 N5 1.918(2) . ?
Fe1 N6 1.914(2) . ?
Cl1 C2 1.703(2) . ?
P1 C1 1.846(3) . ?
P1 C7 1.826(3) . ?
P1 C13 1.837(3) . ?
F1 B1 1.351(4) . ?
F2 B2 1.350(4) . ?
O1 N1 1.357(3) . ?
O1 B1 1.501(3) . ?
O2 N2 1.372(3) . ?
O2 B2 1.497(4) . ?
O3 N3 1.363(3) . ?
O3 B1 1.474(3) . ?
O4 N4 1.368(3) . ?
O4 B2 1.476(4) . ?
O5 N5 1.381(3) . ?
O5 B1 1.481(4) . ?
O6 N6 1.371(3) . ?
O6 B2 1.484(4) . ?
N1 C1 1.318(3) . ?
N2 C2 1.291(3) . ?
N3 C3 1.313(3) . ?
N4 C4 1.308(4) . ?
N5 C5 1.304(4) . ?
N6 C6 1.308(3) . ?
C1 C2 1.448(4) . ?
C3 C4 1.453(4) . ?
C3 C19 1.484(4) . ?
C4 C25 1.480(3) . ?
C5 C6 1.468(4) . ?
C5 C31 1.481(4) . ?
C6 C37 1.468(4) . ?
C7 C8 1.371(4) . ?
C7 C12 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.359(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(4) . ?
C13 C18 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 C24 1.398(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 C30 1.389(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(4) . ?
C31 C36 1.398(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.406(4) . ?
C37 C42 1.395(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(4) . ?
C42 H42 0.9500 . ?
Cl4 C2S 1.756(4) . ?
Cl5 C2S 1.756(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
Cl2 C1S 1.770(4) . ?
Cl3 C1S 1.767(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl6 C3S 1.753(4) . ?
Cl7 C3S 1.755(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 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
N1 Fe1 N5 86.76(9) . . ?
N2 Fe1 N1 78.67(9) . . ?
N2 Fe1 N3 115.25(10) . . ?
N2 Fe1 N4 87.18(9) . . ?
N2 Fe1 N5 151.84(9) . . ?
N2 Fe1 N6 86.43(9) . . ?
N3 Fe1 N1 86.99(9) . . ?
N3 Fe1 N4 77.93(9) . . ?
N3 Fe1 N5 87.56(9) . . ?
N3 Fe1 N6 152.55(9) . . ?
N4 Fe1 N1 152.60(10) . . ?
N4 Fe1 N5 114.94(9) . . ?
N6 Fe1 N1 114.98(9) . . ?
N6 Fe1 N4 87.07(10) . . ?
N6 Fe1 N5 78.02(9) . . ?
C7 P1 C1 100.76(12) . . ?
C7 P1 C13 105.07(13) . . ?
C13 P1 C1 103.40(13) . . ?
N1 O1 B1 111.89(18) . . ?
N2 O2 B2 110.91(18) . . ?
N3 O3 B1 112.8(2) . . ?
N4 O4 B2 112.64(19) . . ?
N5 O5 B1 111.86(18) . . ?
N6 O6 B2 112.9(2) . . ?
O1 N1 Fe1 121.89(14) . . ?
C1 N1 Fe1 119.67(17) . . ?
C1 N1 O1 117.4(2) . . ?
O2 N2 Fe1 123.24(15) . . ?
C2 N2 Fe1 117.66(18) . . ?
C2 N2 O2 117.9(2) . . ?
O3 N3 Fe1 121.41(15) . . ?
C3 N3 Fe1 119.3(2) . . ?
C3 N3 O3 117.2(2) . . ?
O4 N4 Fe1 121.98(16) . . ?
C4 N4 Fe1 119.60(19) . . ?
C4 N4 O4 116.9(2) . . ?
O5 N5 Fe1 121.53(17) . . ?
C5 N5 Fe1 119.19(18) . . ?
C5 N5 O5 117.1(2) . . ?
O6 N6 Fe1 121.49(16) . . ?
C6 N6 Fe1 119.62(18) . . ?
C6 N6 O6 117.3(2) . . ?
N1 C1 P1 129.9(2) . . ?
N1 C1 C2 108.7(2) . . ?
C2 C1 P1 121.12(18) . . ?
N2 C2 Cl1 122.5(2) . . ?
N2 C2 C1 114.9(2) . . ?
C1 C2 Cl1 122.68(19) . . ?
N3 C3 C4 111.1(2) . . ?
N3 C3 C19 123.1(2) . . ?
C4 C3 C19 125.4(2) . . ?
N4 C4 C3 111.0(2) . . ?
N4 C4 C25 123.8(3) . . ?
C3 C4 C25 125.1(3) . . ?
N5 C5 C6 110.9(2) . . ?
N5 C5 C31 125.4(3) . . ?
C6 C5 C31 123.2(3) . . ?
N6 C6 C5 110.6(3) . . ?
N6 C6 C37 125.1(2) . . ?
C37 C6 C5 124.1(2) . . ?
C8 C7 P1 121.6(2) . . ?
C8 C7 C12 118.2(3) . . ?
C12 C7 P1 119.6(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 P1 115.7(2) . . ?
C18 C13 P1 125.1(2) . . ?
C18 C13 C14 119.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C3 122.2(2) . . ?
C20 C19 C24 119.5(3) . . ?
C24 C19 C3 118.1(3) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C4 120.9(3) . . ?
C30 C25 C4 118.9(3) . . ?
C30 C25 C26 120.2(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 118.6(4) . . ?
C25 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C32 C31 C5 118.7(2) . . ?
C32 C31 C36 119.3(2) . . ?
C36 C31 C5 122.0(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C6 119.2(2) . . ?
C42 C37 C6 121.9(2) . . ?
C42 C37 C38 118.9(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
F1 B1 O1 108.7(2) . . ?
F1 B1 O3 107.4(2) . . ?
F1 B1 O5 108.6(2) . . ?
O3 B1 O1 110.7(2) . . ?
O3 B1 O5 112.1(2) . . ?
O5 B1 O1 109.2(2) . . ?
F2 B2 O2 107.9(2) . . ?
F2 B2 O4 108.5(2) . . ?
F2 B2 O6 108.4(3) . . ?
O4 B2 O2 110.8(3) . . ?
O4 B2 O6 110.9(2) . . ?
O6 B2 O2 110.2(2) . . ?
Cl4 C2S H2SA 109.2 . . ?
Cl4 C2S H2SB 109.2 . . ?
Cl5 C2S Cl4 111.9(2) . . ?
Cl5 C2S H2SA 109.2 . . ?
Cl5 C2S H2SB 109.2 . . ?
H2SA C2S H2SB 107.9 . . ?
Cl2 C1S H1SA 109.0 . . ?
Cl2 C1S H1SB 109.0 . . ?
Cl3 C1S Cl2 112.73(17) . . ?
Cl3 C1S H1SA 109.0 . . ?
Cl3 C1S H1SB 109.0 . . ?
H1SA C1S H1SB 107.8 . . ?
Cl6 C3S H3SA 109.4 . . ?
Cl6 C3S H3SB 109.4 . . ?
Cl7 C3S Cl6 111.1(3) . . ?
Cl7 C3S H3SA 109.4 . . ?
Cl7 C3S H3SB 109.4 . . ?
H3SA C3S H3SB 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 P1 -168.69(15) . . . . ?
Fe1 N1 C1 C2 5.4(3) . . . . ?
Fe1 N2 C2 Cl1 -174.04(14) . . . . ?
Fe1 N2 C2 C1 6.1(3) . . . . ?
Fe1 N3 C3 C4 11.0(3) . . . . ?
Fe1 N3 C3 C19 -161.9(2) . . . . ?
Fe1 N4 C4 C3 7.4(3) . . . . ?
Fe1 N4 C4 C25 -168.70(19) . . . . ?
Fe1 N5 C5 C6 12.8(3) . . . . ?
Fe1 N5 C5 C31 -159.83(19) . . . . ?
Fe1 N6 C6 C5 9.5(3) . . . . ?
Fe1 N6 C6 C37 -165.68(19) . . . . ?
P1 C1 C2 Cl1 -12.3(3) . . . . ?
P1 C1 C2 N2 167.5(2) . . . . ?
P1 C7 C8 C9 -171.5(4) . . . . ?
P1 C7 C12 C11 172.9(2) . . . . ?
P1 C13 C14 C15 -177.2(2) . . . . ?
P1 C13 C18 C17 177.0(2) . . . . ?
O1 N1 C1 P1 0.0(4) . . . . ?
O1 N1 C1 C2 174.1(2) . . . . ?
O2 N2 C2 Cl1 -6.1(4) . . . . ?
O2 N2 C2 C1 174.0(2) . . . . ?
O3 N3 C3 C4 174.6(2) . . . . ?
O3 N3 C3 C19 1.7(4) . . . . ?
O4 N4 C4 C3 173.8(2) . . . . ?
O4 N4 C4 C25 -2.3(4) . . . . ?
O5 N5 C5 C6 176.19(18) . . . . ?
O5 N5 C5 C31 3.6(3) . . . . ?
O6 N6 C6 C5 175.39(18) . . . . ?
O6 N6 C6 C37 0.2(3) . . . . ?
N1 O1 B1 F1 168.8(2) . . . . ?
N1 O1 B1 O3 51.0(3) . . . . ?
N1 O1 B1 O5 -72.8(2) . . . . ?
N1 C1 C2 Cl1 173.0(2) . . . . ?
N1 C1 C2 N2 -7.2(3) . . . . ?
N2 O2 B2 F2 171.2(2) . . . . ?
N2 O2 B2 O4 -70.1(2) . . . . ?
N2 O2 B2 O6 53.0(3) . . . . ?
N3 O3 B1 F1 171.02(18) . . . . ?
N3 O3 B1 O1 -70.4(3) . . . . ?
N3 O3 B1 O5 51.8(3) . . . . ?
N3 C3 C4 N4 -11.3(3) . . . . ?
N3 C3 C4 C25 164.7(2) . . . . ?
N3 C3 C19 C20 -41.2(4) . . . . ?
N3 C3 C19 C24 133.5(3) . . . . ?
N4 O4 B2 F2 172.3(2) . . . . ?
N4 O4 B2 O2 53.9(3) . . . . ?
N4 O4 B2 O6 -68.8(3) . . . . ?
N4 C4 C25 C26 -40.4(4) . . . . ?
N4 C4 C25 C30 138.3(3) . . . . ?
N5 O5 B1 F1 172.24(19) . . . . ?
N5 O5 B1 O1 53.8(2) . . . . ?
N5 O5 B1 O3 -69.3(3) . . . . ?
N5 C5 C6 N6 -13.7(3) . . . . ?
N5 C5 C6 C37 161.5(2) . . . . ?
N5 C5 C31 C32 131.8(3) . . . . ?
N5 C5 C31 C36 -46.9(4) . . . . ?
N6 O6 B2 F2 172.05(18) . . . . ?
N6 O6 B2 O2 -70.0(3) . . . . ?
N6 O6 B2 O4 53.0(3) . . . . ?
N6 C6 C37 C38 136.8(3) . . . . ?
N6 C6 C37 C42 -42.1(4) . . . . ?
C1 P1 C7 C8 -140.1(3) . . . . ?
C1 P1 C7 C12 48.6(3) . . . . ?
C1 P1 C13 C14 -118.9(2) . . . . ?
C1 P1 C13 C18 63.0(3) . . . . ?
C3 C4 C25 C26 144.1(3) . . . . ?
C3 C4 C25 C30 -37.2(4) . . . . ?
C3 C19 C20 C21 172.8(2) . . . . ?
C3 C19 C24 C23 -172.4(3) . . . . ?
C4 C3 C19 C20 146.9(3) . . . . ?
C4 C3 C19 C24 -38.4(4) . . . . ?
C4 C25 C26 C27 178.7(2) . . . . ?
C4 C25 C30 C29 -178.5(2) . . . . ?
C5 C6 C37 C38 -37.7(3) . . . . ?
C5 C6 C37 C42 143.4(3) . . . . ?
C5 C31 C32 C33 -177.2(3) . . . . ?
C5 C31 C36 C35 177.8(3) . . . . ?
C6 C5 C31 C32 -40.0(4) . . . . ?
C6 C5 C31 C36 141.4(3) . . . . ?
C6 C37 C38 C39 -178.6(2) . . . . ?
C6 C37 C42 C41 179.0(2) . . . . ?
C7 P1 C1 N1 38.5(3) . . . . ?
C7 P1 C1 C2 -134.9(2) . . . . ?
C7 P1 C13 C14 135.9(2) . . . . ?
C7 P1 C13 C18 -42.3(3) . . . . ?
C7 C8 C9 C10 -1.5(7) . . . . ?
C8 C7 C12 C11 1.3(5) . . . . ?
C8 C9 C10 C11 1.8(7) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C12 C7 C8 C9 -0.1(6) . . . . ?
C13 P1 C1 N1 -70.0(3) . . . . ?
C13 P1 C1 C2 116.6(2) . . . . ?
C13 P1 C7 C8 -32.9(3) . . . . ?
C13 P1 C7 C12 155.8(2) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C13 C18 C17 -1.1(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C19 C3 C4 N4 161.4(2) . . . . ?
C19 C3 C4 C25 -22.6(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C19 C24 C23 2.5(4) . . . . ?
C20 C21 C22 C23 1.9(5) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C22 C23 C24 C19 -0.9(4) . . . . ?
C24 C19 C20 C21 -1.8(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C25 C30 C29 0.2(4) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C25 -0.2(4) . . . . ?
C30 C25 C26 C27 0.1(4) . . . . ?
C31 C5 C6 N6 159.1(2) . . . . ?
C31 C5 C6 C37 -25.7(4) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C32 C31 C36 C35 -0.8(4) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?
C36 C31 C32 C33 1.5(4) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C37 C42 C41 0.1(4) . . . . ?
C38 C39 C40 C41 0.6(4) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C40 C41 C42 C37 -0.3(4) . . . . ?
C42 C37 C38 C39 0.4(4) . . . . ?
B1 O1 N1 Fe1 17.4(3) . . . . ?
B1 O1 N1 C1 -151.0(2) . . . . ?
B1 O3 N3 Fe1 16.4(2) . . . . ?
B1 O3 N3 C3 -146.8(2) . . . . ?
B1 O5 N5 Fe1 14.9(2) . . . . ?
B1 O5 N5 C5 -148.1(2) . . . . ?
B2 O2 N2 Fe1 15.4(3) . . . . ?
B2 O2 N2 C2 -151.8(3) . . . . ?
B2 O4 N4 Fe1 13.5(3) . . . . ?
B2 O4 N4 C4 -152.5(2) . . . . ?
B2 O6 N6 Fe1 14.3(2) . . . . ?
B2 O6 N6 C6 -151.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
