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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ry_ht_1_379_0m
_database_code_depnum_ccdc_archive 'CCDC 2001302'
loop_
_audit_author_name
_audit_author_address
'Rowan Young'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H19 Fe O3 P2, B C18 Cl F15'
_chemical_formula_sum            'C27 H19 B Cl F15 Fe O3 P2'
_chemical_formula_weight         840.47
_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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6538(3)
_cell_length_b                   11.4042(4)
_cell_length_c                   16.5963(6)
_cell_angle_alpha                91.4570(10)
_cell_angle_beta                 97.0820(10)
_cell_angle_gamma                102.6010(10)
_cell_volume                     1583.92(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.38
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0860 before and 0.0598 after correction. The Ratio of minimum to maximum transmission is 0.9057. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42263
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.844
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10196
_reflns_number_total             16888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         16888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.059
_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)+(0.0249P)²+0.6846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C1(H1A,
 H1B,H1C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.07963(3) 0.18517(2) 0.28171(2) 0.01243(6) Uani 1 1 d . . . . .
Cl1 Cl 0.80191(6) 0.07995(4) 0.70126(3) 0.01855(9) Uani 1 1 d . . . . .
P2 P -0.18418(6) 0.20746(4) 0.39727(3) 0.01405(9) Uani 1 1 d . . . . .
P1 P 0.05287(6) 0.20873(4) 0.17226(3) 0.01598(10) Uani 1 1 d . . . . .
F10 F 0.96907(13) 0.22451(10) 0.91516(7) 0.0195(2) Uani 1 1 d . . . . .
F8 F 1.42885(13) 0.48226(10) 0.84893(7) 0.0228(2) Uani 1 1 d . . . . .
F9 F 1.26447(14) 0.34631(11) 0.95784(7) 0.0223(2) Uani 1 1 d . . . . .
F6 F 0.98468(14) 0.36897(11) 0.65021(7) 0.0218(2) Uani 1 1 d . . . . .
F12 F 0.36709(14) -0.03250(10) 0.91340(7) 0.0219(2) Uani 1 1 d . . . . .
F11 F 0.54019(14) -0.01262(9) 0.79355(7) 0.0192(2) Uani 1 1 d . . . . .
F15 F 0.76238(14) 0.39582(10) 0.88086(7) 0.0216(2) Uani 1 1 d . . . . .
F14 F 0.59831(14) 0.36790(10) 1.00657(7) 0.0235(3) Uani 1 1 d . . . . .
F5 F 0.47330(14) 0.10223(10) 0.65048(7) 0.0240(3) Uani 1 1 d . . . . .
F7 F 1.27861(14) 0.49685(10) 0.69676(7) 0.0230(3) Uani 1 1 d . . . . .
F1 F 0.80620(14) 0.48804(9) 0.72446(7) 0.0208(2) Uani 1 1 d . . . . .
F13 F 0.39197(14) 0.15281(11) 1.02343(7) 0.0243(3) Uani 1 1 d . . . . .
F3 F 0.34424(15) 0.44566(11) 0.53974(7) 0.0246(3) Uani 1 1 d . . . . .
F2 F 0.61142(15) 0.58418(10) 0.62588(7) 0.0245(3) Uani 1 1 d . . . . .
F4 F 0.27591(15) 0.20375(11) 0.55700(8) 0.0289(3) Uani 1 1 d . . . . .
O1 O 0.21694(17) 0.17909(13) 0.38621(9) 0.0230(3) Uani 1 1 d . . . . .
O3 O -0.34083(17) 0.27204(12) 0.19039(9) 0.0226(3) Uani 1 1 d . . . . .
O2 O -0.20676(17) -0.07670(12) 0.25053(10) 0.0253(3) Uani 1 1 d . . . . .
C20 C 1.1945(2) 0.35410(16) 0.88196(11) 0.0161(3) Uani 1 1 d . . . . .
C24 C 0.4694(2) 0.07346(16) 0.90629(12) 0.0167(3) Uani 1 1 d . . . . .
C26 C 0.5820(2) 0.27539(17) 0.95239(11) 0.0167(3) Uani 1 1 d . . . . .
C22 C 0.6660(2) 0.19343(15) 0.83029(11) 0.0130(3) Uani 1 1 d . . . . .
C23 C 0.5615(2) 0.08670(16) 0.84312(11) 0.0144(3) Uani 1 1 d . . . . .
C14 C 0.4127(2) 0.27264(17) 0.59539(12) 0.0184(4) Uani 1 1 d . . . . .
C21 C 1.0385(2) 0.29258(15) 0.85798(11) 0.0144(3) Uani 1 1 d . . . . .
C11 C 0.6816(2) 0.41075(16) 0.68126(11) 0.0160(3) Uani 1 1 d . . . . .
C27 C 0.6684(2) 0.28619(16) 0.88751(11) 0.0153(3) Uani 1 1 d . . . . .
C19 C 1.2773(2) 0.42286(16) 0.82778(12) 0.0168(3) Uani 1 1 d . . . . .
C8 C -0.1583(2) 0.02382(16) 0.26377(12) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.4451(2) 0.39457(17) 0.58708(11) 0.0185(4) Uani 1 1 d . . . . .
C25 C 0.4799(2) 0.16751(18) 0.96157(11) 0.0182(4) Uani 1 1 d . . . . .
C16 C 0.9538(2) 0.29671(15) 0.78155(11) 0.0137(3) Uani 1 1 d . . . . .
C10 C 0.6586(2) 0.28739(15) 0.68977(11) 0.0138(3) Uani 1 1 d . . . . .
C17 C 1.0462(2) 0.36371(16) 0.72882(11) 0.0162(3) Uani 1 1 d . . . . .
C18 C 1.2009(2) 0.42772(17) 0.75056(12) 0.0172(4) Uani 1 1 d . . . . .
C7 C 0.1022(2) 0.17837(16) 0.34477(12) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.5809(2) 0.46424(16) 0.63060(12) 0.0175(4) Uani 1 1 d . . . . .
C15 C 0.5177(2) 0.22230(16) 0.64516(11) 0.0168(3) Uani 1 1 d . . . . .
C6 C -0.1567(3) 0.09816(18) 0.47174(13) 0.0234(4) Uani 1 1 d . . . . .
H6A H -0.201914 0.116253 0.520667 0.035 Uiso 1 1 calc GR . . . .
H6B H -0.042350 0.101625 0.485838 0.035 Uiso 1 1 calc GR . . . .
H6C H -0.210839 0.017393 0.449047 0.035 Uiso 1 1 calc GR . . . .
C4 C -0.0969(3) 0.34977(17) 0.45279(12) 0.0227(4) Uani 1 1 d . . . . .
H4A H -0.113722 0.415781 0.418517 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.017881 0.356394 0.467859 0.034 Uiso 1 1 calc GR . . . .
H4C H -0.147661 0.354256 0.502063 0.034 Uiso 1 1 calc GR . . . .
C2 C 0.2677(2) 0.25456(18) 0.19481(12) 0.0217(4) Uani 1 1 d . . . . .
H2A H 0.296562 0.329296 0.229116 0.033 Uiso 1 1 calc GR . . . .
H2B H 0.314327 0.267829 0.143992 0.033 Uiso 1 1 calc GR . . . .
H2C H 0.308877 0.191401 0.223546 0.033 Uiso 1 1 calc GR . . . .
C5 C -0.3966(2) 0.20067(18) 0.38645(13) 0.0211(4) Uani 1 1 d . . . . .
H5A H -0.454593 0.123340 0.359536 0.032 Uiso 1 1 calc GR . . . .
H5B H -0.420535 0.266329 0.353641 0.032 Uiso 1 1 calc GR . . . .
H5C H -0.429875 0.208655 0.440298 0.032 Uiso 1 1 calc GR . . . .
C9 C -0.2424(2) 0.23476(16) 0.22515(11) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.0014(3) 0.3234(2) 0.10726(13) 0.0256(4) Uani 1 1 d . . . . .
H1A H -0.108661 0.296131 0.080550 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.074147 0.338326 0.065961 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.010939 0.397934 0.140104 0.038 Uiso 1 1 calc GR . . . .
C3 C 0.0273(3) 0.0776(2) 0.10403(13) 0.0271(5) Uani 1 1 d . . . . .
H3A H 0.062115 0.012870 0.133917 0.041 Uiso 1 1 calc GR . . . .
H3B H 0.091471 0.098080 0.059588 0.041 Uiso 1 1 calc GR . . . .
H3C H -0.085621 0.050787 0.081637 0.041 Uiso 1 1 calc GR . . . .
B1 B 0.7700(3) 0.22201(17) 0.75389(12) 0.0139(4) Uani 1 1 d . . . . .
H H -0.020(3) 0.310(2) 0.2878(15) 0.037(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.2506(5) . ?
Fe1 P1 2.2561(5) . ?
Fe1 C8 1.8203(19) . ?
Fe1 C7 1.797(2) . ?
Fe1 C9 1.7981(19) . ?
Cl1 B1 1.9094(19) . ?
P2 C6 1.8091(19) . ?
P2 C4 1.808(2) . ?
P2 C5 1.810(2) . ?
P1 C2 1.807(2) . ?
P1 C1 1.811(2) . ?
P1 C3 1.810(2) . ?
F10 C21 1.356(2) . ?
F8 C19 1.337(2) . ?
F9 C20 1.342(2) . ?
F6 C17 1.355(2) . ?
F12 C24 1.350(2) . ?
F11 C23 1.348(2) . ?
F15 C27 1.350(2) . ?
F14 C26 1.341(2) . ?
F5 C15 1.347(2) . ?
F7 C18 1.350(2) . ?
F1 C11 1.348(2) . ?
F13 C25 1.344(2) . ?
F3 C13 1.340(2) . ?
F2 C12 1.341(2) . ?
F4 C14 1.344(2) . ?
O1 C7 1.134(2) . ?
O3 C9 1.135(2) . ?
O2 C8 1.137(2) . ?
C20 C21 1.384(3) . ?
C20 C19 1.373(3) . ?
C24 C23 1.385(3) . ?
C24 C25 1.374(3) . ?
C26 C27 1.378(3) . ?
C26 C25 1.373(3) . ?
C22 C23 1.388(2) . ?
C22 C27 1.398(2) . ?
C22 B1 1.643(3) . ?
C14 C13 1.371(3) . ?
C14 C15 1.380(3) . ?
C21 C16 1.392(3) . ?
C11 C10 1.391(2) . ?
C11 C12 1.384(3) . ?
C19 C18 1.376(3) . ?
C13 C12 1.374(3) . ?
C16 C17 1.389(2) . ?
C16 B1 1.636(3) . ?
C10 C15 1.393(3) . ?
C10 B1 1.649(3) . ?
C17 C18 1.377(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 166.56(2) . . ?
C8 Fe1 P2 97.42(6) . . ?
C8 Fe1 P1 95.97(6) . . ?
C7 Fe1 P2 87.12(6) . . ?
C7 Fe1 P1 89.95(6) . . ?
C7 Fe1 C8 97.47(8) . . ?
C7 Fe1 C9 164.51(8) . . ?
C9 Fe1 P2 89.80(6) . . ?
C9 Fe1 P1 89.54(6) . . ?
C9 Fe1 C8 97.98(8) . . ?
C6 P2 Fe1 114.88(7) . . ?
C6 P2 C5 103.73(10) . . ?
C4 P2 Fe1 113.36(7) . . ?
C4 P2 C6 103.21(10) . . ?
C4 P2 C5 103.81(10) . . ?
C5 P2 Fe1 116.32(7) . . ?
C2 P1 Fe1 115.24(7) . . ?
C2 P1 C1 103.39(10) . . ?
C2 P1 C3 102.11(10) . . ?
C1 P1 Fe1 113.35(7) . . ?
C3 P1 Fe1 116.74(7) . . ?
C3 P1 C1 104.36(11) . . ?
F9 C20 C21 120.01(16) . . ?
F9 C20 C19 120.28(17) . . ?
C19 C20 C21 119.71(17) . . ?
F12 C24 C23 119.84(17) . . ?
F12 C24 C25 119.51(16) . . ?
C25 C24 C23 120.64(17) . . ?
F14 C26 C27 120.84(17) . . ?
F14 C26 C25 120.15(16) . . ?
C25 C26 C27 119.00(17) . . ?
C23 C22 C27 113.09(16) . . ?
C23 C22 B1 127.37(16) . . ?
C27 C22 B1 119.33(15) . . ?
F11 C23 C24 114.61(16) . . ?
F11 C23 C22 122.00(16) . . ?
C24 C23 C22 123.39(17) . . ?
F4 C14 C13 119.50(17) . . ?
F4 C14 C15 120.60(17) . . ?
C13 C14 C15 119.86(18) . . ?
F10 C21 C20 115.08(16) . . ?
F10 C21 C16 120.32(16) . . ?
C20 C21 C16 124.60(17) . . ?
F1 C11 C10 120.89(16) . . ?
F1 C11 C12 114.86(16) . . ?
C12 C11 C10 124.24(18) . . ?
F15 C27 C26 115.73(16) . . ?
F15 C27 C22 119.15(16) . . ?
C26 C27 C22 125.11(17) . . ?
F8 C19 C20 121.05(17) . . ?
F8 C19 C18 120.73(17) . . ?
C20 C19 C18 118.21(18) . . ?
O2 C8 Fe1 178.24(18) . . ?
F3 C13 C14 120.96(19) . . ?
F3 C13 C12 120.41(17) . . ?
C14 C13 C12 118.60(17) . . ?
F13 C25 C24 120.04(17) . . ?
F13 C25 C26 121.25(17) . . ?
C26 C25 C24 118.71(17) . . ?
C21 C16 B1 123.92(16) . . ?
C17 C16 C21 112.72(17) . . ?
C17 C16 B1 123.18(16) . . ?
C11 C10 C15 112.92(16) . . ?
C11 C10 B1 125.20(17) . . ?
C15 C10 B1 121.44(15) . . ?
F6 C17 C16 119.93(17) . . ?
F6 C17 C18 115.71(16) . . ?
C18 C17 C16 124.37(17) . . ?
F7 C18 C19 119.30(17) . . ?
F7 C18 C17 120.48(17) . . ?
C19 C18 C17 120.22(17) . . ?
O1 C7 Fe1 176.83(16) . . ?
F2 C12 C11 120.57(18) . . ?
F2 C12 C13 119.53(16) . . ?
C13 C12 C11 119.85(17) . . ?
F5 C15 C14 115.22(17) . . ?
F5 C15 C10 120.31(16) . . ?
C14 C15 C10 124.45(17) . . ?
O3 C9 Fe1 176.44(17) . . ?
C22 B1 Cl1 112.92(12) . . ?
C22 B1 C10 103.82(14) . . ?
C16 B1 Cl1 101.79(12) . . ?
C16 B1 C22 113.43(15) . . ?
C16 B1 C10 116.15(15) . . ?
C10 B1 Cl1 108.99(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ry_ht_1_380_0m
_database_code_depnum_ccdc_archive 'CCDC 2001303'
loop_
_audit_author_name
_audit_author_address
'Rowan Young'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2019-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H19 Fe O3 P2, C36 H B2 F30 O, C6 H5.5 F0.5'
_chemical_formula_sum            'C51 H25.50 B2 F30.50 Fe O4 P2'
_chemical_formula_weight         1421.12
_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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4374(9)
_cell_length_b                   14.0427(9)
_cell_length_c                   15.3107(10)
_cell_angle_alpha                84.826(2)
_cell_angle_beta                 83.992(3)
_cell_angle_gamma                80.351(3)
_cell_volume                     2614.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.42
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1033 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.8482. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.559
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.379
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59794
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.663
_diffrn_reflns_theta_min         2.726
_diffrn_ambient_temperature      99.92
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15738
_reflns_number_total             22246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         22246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.032
_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)+(0.0384P)²+1.8115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H46(0.5) F31(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C49(H49), C47(H47), C51(H51), C46(H46), C50(H50)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.39128(2) 0.83627(2) 0.71723(2) 0.01448(5) Uani 1 1 d . . . . .
P1 P 0.25001(3) 0.91957(3) 0.79715(3) 0.01561(7) Uani 1 1 d . . . . .
P2 P 0.54794(3) 0.76998(3) 0.64469(3) 0.01721(8) Uani 1 1 d . . . . .
F15 F 0.60359(7) 0.41991(7) 0.71776(6) 0.01891(18) Uani 1 1 d . . . . .
F5 F 0.61572(8) 0.37168(7) 0.51663(7) 0.02202(19) Uani 1 1 d . . . . .
F16 F 0.77870(8) 0.49863(7) 0.76697(6) 0.02013(19) Uani 1 1 d . . . . .
F25 F 0.90563(8) 0.11935(7) 0.96564(6) 0.01975(18) Uani 1 1 d . . . . .
F10 F 0.75385(8) 0.20501(8) 0.48803(6) 0.0230(2) Uani 1 1 d . . . . .
F30 F 0.91323(7) 0.09383(7) 0.77384(6) 0.01972(18) Uani 1 1 d . . . . .
F21 F 1.00407(8) 0.38722(7) 0.78159(6) 0.02044(19) Uani 1 1 d . . . . .
F6 F 1.03486(8) 0.24218(7) 0.66357(6) 0.02095(19) Uani 1 1 d . . . . .
F26 F 0.58543(7) 0.26759(7) 0.90578(6) 0.02066(19) Uani 1 1 d . . . . .
F7 F 1.18043(8) 0.14648(8) 0.55220(7) 0.0256(2) Uani 1 1 d . . . . .
F20 F 0.74468(8) 0.27485(7) 1.01564(6) 0.02170(19) Uani 1 1 d . . . . .
F1 F 0.93273(8) 0.44838(7) 0.62558(6) 0.02042(19) Uani 1 1 d . . . . .
F24 F 1.09864(8) 0.09198(7) 1.02802(7) 0.0235(2) Uani 1 1 d . . . . .
F11 F 0.71800(8) 0.09885(7) 0.63402(7) 0.02167(19) Uani 1 1 d . . . . .
F14 F 0.40366(8) 0.38038(8) 0.76377(7) 0.0252(2) Uani 1 1 d . . . . .
F29 F 0.82140(9) -0.06596(7) 0.79155(7) 0.0268(2) Uani 1 1 d . . . . .
F17 F 0.68636(9) 0.64068(7) 0.86348(8) 0.0288(2) Uani 1 1 d . . . . .
F3 F 0.76104(10) 0.64682(8) 0.40112(7) 0.0311(2) Uani 1 1 d . . . . .
F22 F 1.20223(8) 0.35220(8) 0.84065(8) 0.0289(2) Uani 1 1 d . . . . .
F8 F 1.11728(9) 0.06814(8) 0.41305(7) 0.0308(2) Uani 1 1 d . . . . .
F9 F 0.90054(10) 0.09808(9) 0.38421(7) 0.0316(2) Uani 1 1 d . . . . .
F23 F 1.25268(8) 0.20361(9) 0.96527(8) 0.0315(2) Uani 1 1 d . . . . .
F12 F 0.51497(10) 0.06435(8) 0.67290(8) 0.0332(3) Uani 1 1 d . . . . .
F2 F 0.91794(9) 0.60867(8) 0.51765(7) 0.0277(2) Uani 1 1 d . . . . .
F4 F 0.60997(9) 0.52519(8) 0.40578(7) 0.0300(2) Uani 1 1 d . . . . .
F27 F 0.49765(9) 0.10686(9) 0.92451(8) 0.0310(2) Uani 1 1 d . . . . .
F19 F 0.64978(10) 0.42012(9) 1.11179(7) 0.0336(3) Uani 1 1 d . . . . .
F13 F 0.35483(9) 0.20159(9) 0.74003(8) 0.0344(3) Uani 1 1 d . . . . .
F28 F 0.61261(10) -0.06244(8) 0.86879(8) 0.0330(3) Uani 1 1 d . . . . .
F18 F 0.61766(11) 0.60598(9) 1.03684(8) 0.0374(3) Uani 1 1 d . . . . .
O1 O 0.83500(9) 0.31463(8) 0.73044(7) 0.01391(19) Uani 1 1 d . . . . .
O2 O 0.34877(11) 0.97158(10) 0.56297(9) 0.0287(3) Uani 1 1 d . . . . .
O4 O 0.47957(11) 0.75534(11) 0.88318(8) 0.0325(3) Uani 1 1 d . . . . .
O3 O 0.28204(12) 0.67556(10) 0.67898(10) 0.0321(3) Uani 1 1 d . . . . .
C21 C 0.99503(12) 0.20768(11) 0.59616(10) 0.0156(3) Uani 1 1 d . . . . .
C20 C 1.07386(13) 0.15702(11) 0.53905(11) 0.0189(3) Uani 1 1 d . . . . .
C15 C 0.69524(12) 0.42569(11) 0.51980(10) 0.0177(3) Uani 1 1 d . . . . .
C19 C 1.04267(14) 0.11832(12) 0.46814(11) 0.0217(3) Uani 1 1 d . . . . .
C16 C 0.88354(12) 0.22547(10) 0.58520(10) 0.0149(2) Uani 1 1 d . . . . .
C40 C 0.75645(12) 0.18910(11) 0.84145(9) 0.0140(2) Uani 1 1 d . . . . .
C28 C 0.76149(12) 0.37675(11) 0.88468(10) 0.0147(2) Uani 1 1 d . . . . .
C27 C 0.58581(12) 0.33028(11) 0.70522(10) 0.0153(3) Uani 1 1 d . . . . .
C37 C 1.15456(12) 0.21984(13) 0.93360(11) 0.0212(3) Uani 1 1 d . . . . .
C41 C 0.64994(12) 0.18652(11) 0.87881(10) 0.0161(3) Uani 1 1 d . . . . .
C17 C 0.85816(13) 0.18792(11) 0.51016(10) 0.0182(3) Uani 1 1 d . . . . .
C39 C 0.97472(12) 0.18057(11) 0.93135(10) 0.0157(3) Uani 1 1 d . . . . .
C35 C 1.02546(12) 0.31045(11) 0.84085(10) 0.0159(3) Uani 1 1 d . . . . .
C22 C 0.67148(12) 0.26336(10) 0.67026(10) 0.0144(2) Uani 1 1 d . . . . .
C33 C 0.72893(13) 0.36483(11) 0.97420(10) 0.0175(3) Uani 1 1 d . . . . .
C42 C 0.60126(13) 0.10377(13) 0.88896(11) 0.0208(3) Uani 1 1 d . . . . .
C18 C 0.93340(14) 0.13390(12) 0.45387(10) 0.0209(3) Uani 1 1 d . . . . .
C34 C 0.94396(12) 0.25421(10) 0.86717(10) 0.0144(2) Uani 1 1 d . . . . .
C44 C 0.76452(14) 0.01622(11) 0.82137(10) 0.0191(3) Uani 1 1 d . . . . .
C45 C 0.81002(12) 0.10046(11) 0.81267(10) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.84934(12) 0.46547(11) 0.57304(10) 0.0170(3) Uani 1 1 d . . . . .
C10 C 0.77512(12) 0.40039(11) 0.57921(10) 0.0153(3) Uani 1 1 d . . . . .
C29 C 0.74614(12) 0.47319(11) 0.85132(10) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.68988(14) 0.50665(12) 0.46049(11) 0.0214(3) Uani 1 1 d . . . . .
C26 C 0.48046(12) 0.31245(12) 0.72912(10) 0.0189(3) Uani 1 1 d . . . . .
C23 C 0.64263(13) 0.17325(11) 0.66184(10) 0.0171(3) Uani 1 1 d . . . . .
C43 C 0.65924(14) 0.01798(12) 0.86034(11) 0.0217(3) Uani 1 1 d . . . . .
C24 C 0.53775(14) 0.15288(12) 0.68328(11) 0.0217(3) Uani 1 1 d . . . . .
C38 C 1.07616(13) 0.16350(11) 0.96494(10) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.19085(14) 1.03569(12) 0.74661(11) 0.0217(3) Uani 1 1 d . . . . .
H4A H 0.248167 1.076018 0.731233 0.032 Uiso 1 1 calc GR . . . .
H4B H 0.134045 1.068147 0.788081 0.032 Uiso 1 1 calc GR . . . .
H4C H 0.158380 1.025661 0.693212 0.032 Uiso 1 1 calc GR . . . .
C36 C 1.12897(12) 0.29463(12) 0.87043(11) 0.0202(3) Uani 1 1 d . . . . .
C12 C 0.84558(14) 0.54818(11) 0.51622(11) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.13282(13) 0.85829(13) 0.82567(11) 0.0216(3) Uani 1 1 d . . . . .
H5A H 0.103639 0.845127 0.771743 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.076173 0.899471 0.860800 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.155203 0.797069 0.859916 0.032 Uiso 1 1 calc GR . . . .
C30 C 0.69859(14) 0.54993(11) 0.90096(12) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.36219(13) 0.91771(12) 0.62221(11) 0.0198(3) Uani 1 1 d . . . . .
C25 C 0.45593(13) 0.22205(13) 0.71728(11) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.32155(13) 0.73863(12) 0.69438(11) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.44444(13) 0.78385(13) 0.81899(11) 0.0213(3) Uani 1 1 d . . . . .
C6 C 0.28727(14) 0.95151(13) 0.90102(11) 0.0223(3) Uani 1 1 d . . . . .
H6A H 0.312877 0.892348 0.936987 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.223223 0.988352 0.932456 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.345809 0.991054 0.889663 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.76579(15) 0.56795(12) 0.45805(11) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.57562(16) 0.63929(12) 0.66220(12) 0.0259(3) Uani 1 1 d . . . . .
H9A H 0.573442 0.620660 0.725529 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.648284 0.615209 0.633937 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.520126 0.611249 0.636618 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.66404(15) 0.53268(13) 0.98874(12) 0.0255(3) Uani 1 1 d . . . . .
C32 C 0.68022(14) 0.43876(13) 1.02597(11) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.55626(15) 0.79150(14) 0.52570(11) 0.0258(3) Uani 1 1 d . . . . .
H7A H 0.495376 0.768017 0.503133 0.039 Uiso 1 1 calc GR . . . .
H7B H 0.625858 0.757012 0.500078 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.552025 0.861086 0.509615 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.66916(14) 0.81008(15) 0.67404(14) 0.0296(4) Uani 1 1 d . . . . .
H8A H 0.663927 0.880053 0.659764 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.733968 0.776327 0.640973 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.675349 0.795602 0.737308 0.044 Uiso 1 1 calc GR . . . .
B2 B 0.82081(13) 0.28261(12) 0.83094(11) 0.0135(3) Uani 1 1 d . . . . .
B1 B 0.79011(13) 0.29764(12) 0.64287(11) 0.0135(3) Uani 1 1 d . . . . .
C48 C 1.0729(2) 0.56919(17) 0.86669(17) 0.0429(5) Uani 1 1 d . . . . .
H48 H 1.114516 0.523562 0.904755 0.051 Uiso 1 1 calc R . . . .
C49 C 0.9859(2) 0.63167(18) 0.90101(18) 0.0491(6) Uani 1 1 d . . . . .
H49 H 0.966949 0.629329 0.962825 0.059 Uiso 1 1 calc R . . . .
C47 C 1.10074(19) 0.57203(16) 0.77689(17) 0.0395(5) Uani 1 1 d . . . . .
H47 H 1.161248 0.528542 0.752919 0.047 Uiso 1 1 calc R . . . .
C51 C 0.9516(2) 0.70285(19) 0.7556(2) 0.0476(6) Uani 1 1 d . . . . .
H51 H 0.910527 0.748640 0.717287 0.057 Uiso 1 1 calc R . . . .
C46 C 1.0397(2) 0.63868(18) 0.72242(17) 0.0430(5) Uani 1 1 d . . . . .
H46 H 1.058771 0.640472 0.660626 0.052 Uiso 0.5 1 calc R . P A 2
C50 C 0.9245(2) 0.69918(18) 0.84524(19) 0.0460(6) Uani 1 1 d . . . . .
H50 H 0.863913 0.742576 0.869282 0.055 Uiso 1 1 calc R . . . .
F31 F 1.0674(3) 0.6417(3) 0.6374(2) 0.0584(8) Uani 0.5 1 d . . P B 1
H1 H 0.878(2) 0.3482(18) 0.7224(16) 0.037(7) Uiso 1 1 d . . . . .
H H 0.442(2) 0.912(2) 0.7359(17) 0.049(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.2520(5) . ?
Fe1 P2 2.2410(5) . ?
Fe1 C1 1.7963(17) . ?
Fe1 C2 1.8174(17) . ?
Fe1 C3 1.8034(17) . ?
P1 C4 1.8134(17) . ?
P1 C5 1.8098(17) . ?
P1 C6 1.8159(16) . ?
P2 C9 1.8104(18) . ?
P2 C7 1.8146(18) . ?
P2 C8 1.8067(19) . ?
F15 C27 1.3475(17) . ?
F5 C15 1.3506(19) . ?
F16 C29 1.3473(18) . ?
F25 C39 1.3509(18) . ?
F10 C17 1.3522(18) . ?
F30 C45 1.3491(17) . ?
F21 C35 1.3543(18) . ?
F6 C21 1.3503(17) . ?
F26 C41 1.3489(17) . ?
F7 C20 1.3432(19) . ?
F20 C33 1.3551(18) . ?
F1 C11 1.3552(19) . ?
F24 C38 1.3442(19) . ?
F11 C23 1.3491(18) . ?
F14 C26 1.3355(18) . ?
F29 C44 1.3395(18) . ?
F17 C30 1.3408(19) . ?
F3 C13 1.3434(19) . ?
F22 C36 1.3361(19) . ?
F8 C19 1.3392(17) . ?
F9 C18 1.3469(19) . ?
F23 C37 1.3367(18) . ?
F12 C24 1.3469(19) . ?
F2 C12 1.3400(19) . ?
F4 C14 1.344(2) . ?
F27 C42 1.3407(18) . ?
F19 C32 1.344(2) . ?
F13 C25 1.3402(19) . ?
F28 C43 1.3438(19) . ?
F18 C31 1.3353(18) . ?
O1 B2 1.564(2) . ?
O1 B1 1.5574(19) . ?
O2 C1 1.135(2) . ?
O4 C3 1.130(2) . ?
O3 C2 1.136(2) . ?
C21 C20 1.390(2) . ?
C21 C16 1.392(2) . ?
C20 C19 1.375(2) . ?
C15 C10 1.398(2) . ?
C15 C14 1.387(2) . ?
C19 C18 1.377(2) . ?
C16 C17 1.392(2) . ?
C16 B1 1.646(2) . ?
C40 C41 1.392(2) . ?
C40 C45 1.395(2) . ?
C40 B2 1.637(2) . ?
C28 C33 1.391(2) . ?
C28 C29 1.393(2) . ?
C28 B2 1.647(2) . ?
C27 C22 1.393(2) . ?
C27 C26 1.381(2) . ?
C37 C38 1.378(2) . ?
C37 C36 1.382(2) . ?
C41 C42 1.387(2) . ?
C17 C18 1.380(2) . ?
C39 C34 1.394(2) . ?
C39 C38 1.388(2) . ?
C35 C34 1.392(2) . ?
C35 C36 1.386(2) . ?
C22 C23 1.392(2) . ?
C22 B1 1.630(2) . ?
C33 C32 1.382(2) . ?
C42 C43 1.379(2) . ?
C34 B2 1.657(2) . ?
C44 C45 1.385(2) . ?
C44 C43 1.378(2) . ?
C11 C10 1.395(2) . ?
C11 C12 1.384(2) . ?
C10 B1 1.662(2) . ?
C29 C30 1.389(2) . ?
C14 C13 1.376(3) . ?
C26 C25 1.386(2) . ?
C23 C24 1.382(2) . ?
C24 C25 1.378(3) . ?
C12 C13 1.380(3) . ?
C30 C31 1.380(3) . ?
C31 C32 1.380(3) . ?
C48 C49 1.365(4) . ?
C48 C47 1.381(3) . ?
C49 C50 1.400(4) . ?
C47 C46 1.379(4) . ?
C51 C46 1.380(4) . ?
C51 C50 1.378(4) . ?
C46 F31 1.309(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 170.754(18) . . ?
C1 Fe1 P1 90.29(5) . . ?
C1 Fe1 P2 89.59(5) . . ?
C1 Fe1 C2 99.51(8) . . ?
C1 Fe1 C3 161.88(8) . . ?
C2 Fe1 P1 97.15(5) . . ?
C2 Fe1 P2 91.99(5) . . ?
C3 Fe1 P1 88.43(5) . . ?
C3 Fe1 P2 88.82(5) . . ?
C3 Fe1 C2 98.58(8) . . ?
C4 P1 Fe1 115.77(6) . . ?
C4 P1 C6 102.74(8) . . ?
C5 P1 Fe1 115.27(6) . . ?
C5 P1 C4 103.25(8) . . ?
C5 P1 C6 105.36(8) . . ?
C6 P1 Fe1 113.02(6) . . ?
C9 P2 Fe1 113.29(6) . . ?
C9 P2 C7 103.66(9) . . ?
C7 P2 Fe1 115.73(6) . . ?
C8 P2 Fe1 114.60(6) . . ?
C8 P2 C9 104.65(9) . . ?
C8 P2 C7 103.57(9) . . ?
B1 O1 B2 139.50(11) . . ?
F6 C21 C20 114.72(13) . . ?
F6 C21 C16 121.19(12) . . ?
C20 C21 C16 124.06(14) . . ?
F7 C20 C21 120.40(14) . . ?
F7 C20 C19 119.80(14) . . ?
C19 C20 C21 119.79(15) . . ?
F5 C15 C10 121.45(14) . . ?
F5 C15 C14 114.64(14) . . ?
C14 C15 C10 123.91(15) . . ?
F8 C19 C20 120.68(16) . . ?
F8 C19 C18 120.66(15) . . ?
C20 C19 C18 118.66(14) . . ?
C21 C16 C17 113.16(13) . . ?
C21 C16 B1 125.45(13) . . ?
C17 C16 B1 120.68(13) . . ?
C41 C40 C45 113.65(13) . . ?
C41 C40 B2 126.60(13) . . ?
C45 C40 B2 119.75(12) . . ?
C33 C28 C29 113.30(13) . . ?
C33 C28 B2 120.03(13) . . ?
C29 C28 B2 126.48(13) . . ?
F15 C27 C22 119.62(13) . . ?
F15 C27 C26 115.50(13) . . ?
C26 C27 C22 124.88(14) . . ?
F23 C37 C38 120.47(16) . . ?
F23 C37 C36 120.73(15) . . ?
C38 C37 C36 118.78(14) . . ?
F26 C41 C40 120.82(13) . . ?
F26 C41 C42 115.27(13) . . ?
C42 C41 C40 123.88(14) . . ?
F10 C17 C16 119.70(13) . . ?
F10 C17 C18 115.82(14) . . ?
C18 C17 C16 124.48(15) . . ?
F25 C39 C34 121.26(13) . . ?
F25 C39 C38 114.70(14) . . ?
C38 C39 C34 124.04(14) . . ?
F21 C35 C34 118.73(13) . . ?
F21 C35 C36 116.01(13) . . ?
C36 C35 C34 125.26(15) . . ?
C27 C22 B1 118.42(13) . . ?
C23 C22 C27 113.85(14) . . ?
C23 C22 B1 127.72(13) . . ?
F20 C33 C28 119.12(13) . . ?
F20 C33 C32 115.97(14) . . ?
C32 C33 C28 124.91(15) . . ?
F27 C42 C41 120.68(15) . . ?
F27 C42 C43 119.67(15) . . ?
C43 C42 C41 119.63(14) . . ?
F9 C18 C19 120.02(14) . . ?
F9 C18 C17 120.23(15) . . ?
C19 C18 C17 119.74(15) . . ?
C39 C34 B2 125.61(13) . . ?
C35 C34 C39 112.86(13) . . ?
C35 C34 B2 121.26(13) . . ?
F29 C44 C45 120.62(15) . . ?
F29 C44 C43 120.15(14) . . ?
C43 C44 C45 119.22(14) . . ?
F30 C45 C40 119.42(13) . . ?
F30 C45 C44 116.23(13) . . ?
C44 C45 C40 124.35(14) . . ?
F1 C11 C10 119.11(14) . . ?
F1 C11 C12 115.87(14) . . ?
C12 C11 C10 125.02(15) . . ?
C15 C10 B1 124.11(13) . . ?
C11 C10 C15 112.94(14) . . ?
C11 C10 B1 122.60(13) . . ?
F16 C29 C28 121.36(13) . . ?
F16 C29 C30 114.88(14) . . ?
C30 C29 C28 123.76(15) . . ?
F4 C14 C15 119.72(16) . . ?
F4 C14 C13 120.20(15) . . ?
C13 C14 C15 120.08(16) . . ?
F14 C26 C27 120.93(14) . . ?
F14 C26 C25 120.40(14) . . ?
C27 C26 C25 118.67(15) . . ?
F11 C23 C22 121.05(14) . . ?
F11 C23 C24 115.74(14) . . ?
C24 C23 C22 123.18(14) . . ?
F28 C43 C42 120.24(15) . . ?
F28 C43 C44 120.49(16) . . ?
C44 C43 C42 119.25(15) . . ?
F12 C24 C23 120.25(16) . . ?
F12 C24 C25 119.25(15) . . ?
C25 C24 C23 120.49(15) . . ?
F24 C38 C37 119.62(14) . . ?
F24 C38 C39 120.32(15) . . ?
C37 C38 C39 120.06(15) . . ?
F22 C36 C37 120.12(14) . . ?
F22 C36 C35 120.92(15) . . ?
C37 C36 C35 118.92(15) . . ?
F2 C12 C11 120.72(16) . . ?
F2 C12 C13 120.21(15) . . ?
C13 C12 C11 119.07(16) . . ?
F17 C30 C29 119.91(15) . . ?
F17 C30 C31 120.12(14) . . ?
C31 C30 C29 119.97(15) . . ?
O2 C1 Fe1 176.08(16) . . ?
F13 C25 C26 120.58(16) . . ?
F13 C25 C24 120.51(16) . . ?
C24 C25 C26 118.90(15) . . ?
O3 C2 Fe1 177.19(16) . . ?
O4 C3 Fe1 176.47(17) . . ?
F3 C13 C14 120.56(16) . . ?
F3 C13 C12 120.50(16) . . ?
C14 C13 C12 118.93(15) . . ?
F18 C31 C30 120.37(16) . . ?
F18 C31 C32 120.86(16) . . ?
C32 C31 C30 118.75(14) . . ?
F19 C32 C33 120.75(16) . . ?
F19 C32 C31 120.04(14) . . ?
C31 C32 C33 119.21(16) . . ?
O1 B2 C40 107.22(11) . . ?
O1 B2 C28 108.91(12) . . ?
O1 B2 C34 108.39(11) . . ?
C40 B2 C28 116.15(12) . . ?
C40 B2 C34 111.38(12) . . ?
C28 B2 C34 104.57(11) . . ?
O1 B1 C16 109.49(11) . . ?
O1 B1 C22 106.29(11) . . ?
O1 B1 C10 109.62(11) . . ?
C16 B1 C10 103.38(11) . . ?
C22 B1 C16 117.84(12) . . ?
C22 B1 C10 110.10(12) . . ?
C49 C48 C47 120.3(2) . . ?
C48 C49 C50 120.1(2) . . ?
C46 C47 C48 119.3(2) . . ?
C50 C51 C46 118.7(3) . . ?
C47 C46 C51 121.5(2) . . ?
F31 C46 C47 118.9(3) . . ?
F31 C46 C51 119.5(3) . . ?
C51 C50 C49 120.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 2001304'
loop_
_audit_author_name
_audit_author_address
'Rowan Young'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_audit_creation_date             2020-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H19 Fe O3 P2, C24 H5 B F15 S'
_chemical_formula_sum            'C33 H24 B F15 Fe O3 P2 S'
_chemical_formula_weight         914.18
_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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5412(4)
_cell_length_b                   13.0207(4)
_cell_length_c                   21.9702(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.1400(10)
_cell_angle_gamma                90
_cell_volume                     3587.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1531 before and 0.0708 after correction. The Ratio of minimum to maximum transmission is 0.9474. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.132
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            93553
_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         28.673
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7160
_reflns_number_total             9224
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.083
_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)+(0.0178P)²+4.4979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C14(H14), C13(H13), C12(H12)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C5(H5A,
 H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.75108(2) 0.30571(2) 0.18216(2) 0.01651(7) Uani 1 1 d . . . . .
S1 S 0.61640(4) 0.73302(5) 0.31745(2) 0.02133(11) Uani 1 1 d . . . . .
P2 P 0.67726(4) 0.45014(4) 0.14473(2) 0.01844(11) Uani 1 1 d . . . . .
P1 P 0.79802(5) 0.15069(4) 0.21798(2) 0.02067(12) Uani 1 1 d . . . . .
F11 F 0.78942(10) 0.65562(10) 0.50524(5) 0.0235(3) Uani 1 1 d . . . . .
F7 F 0.48759(10) 0.79543(11) 0.58640(6) 0.0278(3) Uani 1 1 d . . . . .
F6 F 0.65003(10) 0.82905(10) 0.51406(5) 0.0229(3) Uani 1 1 d . . . . .
F12 F 0.89494(10) 0.48493(10) 0.53208(5) 0.0252(3) Uani 1 1 d . . . . .
F13 F 0.94174(11) 0.34579(10) 0.44269(6) 0.0276(3) Uani 1 1 d . . . . .
F14 F 0.87687(11) 0.38309(10) 0.32696(6) 0.0263(3) Uani 1 1 d . . . . .
F15 F 0.76690(10) 0.54923(10) 0.29884(5) 0.0244(3) Uani 1 1 d . . . . .
F5 F 0.93966(10) 0.74137(10) 0.40770(6) 0.0240(3) Uani 1 1 d . . . . .
F10 F 0.53123(10) 0.55850(10) 0.38557(6) 0.0253(3) Uani 1 1 d . . . . .
F4 F 1.04162(10) 0.91235(11) 0.43159(6) 0.0272(3) Uani 1 1 d . . . . .
F1 F 0.61339(10) 0.92703(10) 0.40434(6) 0.0277(3) Uani 1 1 d . . . . .
F8 F 0.34117(11) 0.64693(12) 0.56043(6) 0.0324(3) Uani 1 1 d . . . . .
F9 F 0.36633(11) 0.52987(11) 0.45809(6) 0.0315(3) Uani 1 1 d . . . . .
F3 F 0.93692(12) 1.09518(11) 0.43758(6) 0.0332(3) Uani 1 1 d . . . . .
F2 F 0.72052(12) 1.09857(11) 0.42379(7) 0.0344(3) Uani 1 1 d . . . . .
O1 O 0.95759(12) 0.40739(13) 0.20327(7) 0.0253(3) Uani 1 1 d . . . . .
O3 O 0.78726(14) 0.22997(13) 0.05813(7) 0.0292(4) Uani 1 1 d . . . . .
O2 O 0.64037(14) 0.33710(15) 0.29791(7) 0.0344(4) Uani 1 1 d . . . . .
C15 C 0.64746(18) 0.79570(17) 0.20217(9) 0.0214(4) Uani 1 1 d . . . . .
H15 H 0.571761 0.795436 0.200454 0.026 Uiso 1 1 calc R . . . .
C10 C 0.69938(17) 0.76903(16) 0.25664(9) 0.0187(4) Uani 1 1 d . . . . .
C30 C 0.86273(16) 0.50139(17) 0.47443(9) 0.0196(4) Uani 1 1 d . . . . .
C32 C 0.85319(17) 0.45124(17) 0.37126(9) 0.0190(4) Uani 1 1 d . . . . .
C31 C 0.88678(16) 0.43133(16) 0.42978(10) 0.0193(4) Uani 1 1 d . . . . .
C20 C 0.93475(17) 0.91537(18) 0.42478(9) 0.0219(4) Uani 1 1 d . . . . .
C24 C 0.49685(17) 0.73843(18) 0.53556(9) 0.0212(4) Uani 1 1 d . . . . .
C21 C 0.87812(17) 0.82628(17) 0.41307(9) 0.0192(4) Uani 1 1 d . . . . .
C11 C 0.81037(17) 0.77118(18) 0.25813(10) 0.0227(5) Uani 1 1 d . . . . .
H11 H 0.847524 0.753548 0.294384 0.027 Uiso 1 1 calc R . . . .
C29 C 0.80635(16) 0.58824(17) 0.45918(9) 0.0182(4) Uani 1 1 d . . . . .
C33 C 0.79530(16) 0.53886(17) 0.35832(9) 0.0181(4) Uani 1 1 d . . . . .
C16 C 0.76793(16) 0.82166(17) 0.40550(9) 0.0185(4) Uani 1 1 d . . . . .
C28 C 0.76877(16) 0.61230(16) 0.40102(9) 0.0171(4) Uani 1 1 d . . . . .
C27 C 0.52197(17) 0.62392(17) 0.43299(9) 0.0200(4) Uani 1 1 d . . . . .
C23 C 0.58090(16) 0.75551(16) 0.49595(9) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.87847(17) 0.36662(16) 0.19632(9) 0.0184(4) Uani 1 1 d . . . . .
C14 C 0.7056(2) 0.82251(18) 0.15067(10) 0.0270(5) Uani 1 1 d . . . . .
H14 H 0.669183 0.839372 0.114047 0.032 Uiso 1 1 calc R . . . .
C17 C 0.72031(17) 0.91852(17) 0.40934(10) 0.0213(4) Uani 1 1 d . . . . .
C22 C 0.59712(16) 0.70122(16) 0.44208(9) 0.0175(4) Uani 1 1 d . . . . .
C25 C 0.42327(17) 0.66341(19) 0.52281(10) 0.0230(5) Uani 1 1 d . . . . .
C18 C 0.77369(19) 1.00890(18) 0.42049(10) 0.0251(5) Uani 1 1 d . . . . .
C19 C 0.88248(19) 1.00794(18) 0.42836(10) 0.0243(5) Uani 1 1 d . . . . .
C13 C 0.8147(2) 0.82482(19) 0.15226(10) 0.0300(5) Uani 1 1 d . . . . .
H13 H 0.854102 0.843536 0.117099 0.036 Uiso 1 1 calc R . . . .
C26 C 0.43645(17) 0.60510(18) 0.47116(10) 0.0225(4) Uani 1 1 d . . . . .
C12 C 0.8668(2) 0.7995(2) 0.20590(10) 0.0292(5) Uani 1 1 d . . . . .
H12 H 0.942528 0.801352 0.207220 0.035 Uiso 1 1 calc R . . . .
C8 C 0.76620(19) 0.55838(17) 0.13742(11) 0.0256(5) Uani 1 1 d . . . . .
H8A H 0.791865 0.578833 0.177805 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.728050 0.615921 0.118591 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.826989 0.539163 0.111891 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.62322(18) 0.43386(18) 0.06877(10) 0.0240(5) Uani 1 1 d . . . . .
H9A H 0.681492 0.420869 0.040146 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.585119 0.496355 0.056686 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.573821 0.375541 0.068397 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.56652(18) 0.50019(19) 0.18855(11) 0.0270(5) Uani 1 1 d . . . . .
H7A H 0.513124 0.446090 0.194198 0.040 Uiso 1 1 calc GR . . . .
H7B H 0.534238 0.558103 0.166774 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.592327 0.523440 0.228372 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.77631(17) 0.26075(17) 0.10626(10) 0.0208(4) Uani 1 1 d . . . . .
C2 C 0.68600(18) 0.32748(18) 0.25367(10) 0.0233(5) Uani 1 1 d . . . . .
B1 B 0.69721(18) 0.71729(19) 0.39352(10) 0.0177(5) Uani 1 1 d . . . . .
C6 C 0.9007(2) 0.0860(2) 0.17657(13) 0.0446(7) Uani 1 1 d . . . . .
H6A H 0.875383 0.070682 0.135321 0.067 Uiso 1 1 calc GR . . . .
H6B H 0.919094 0.021740 0.197366 0.067 Uiso 1 1 calc GR . . . .
H6C H 0.963973 0.129998 0.174339 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.8523(3) 0.1480(2) 0.29419(13) 0.0623(11) Uani 1 1 d . . . . .
H5A H 0.917188 0.189883 0.295783 0.094 Uiso 1 1 calc GR . . . .
H5B H 0.869517 0.077050 0.305394 0.094 Uiso 1 1 calc GR . . . .
H5C H 0.799690 0.175619 0.322745 0.094 Uiso 1 1 calc GR . . . .
C4 C 0.6890(2) 0.0623(2) 0.22223(19) 0.0609(10) Uani 1 1 d . . . . .
H4A H 0.633011 0.090976 0.248213 0.091 Uiso 1 1 calc GR . . . .
H4B H 0.713960 -0.002861 0.239501 0.091 Uiso 1 1 calc GR . . . .
H4C H 0.660314 0.050256 0.181314 0.091 Uiso 1 1 calc GR . . . .
H H 0.644(2) 0.263(2) 0.1681(12) 0.043(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.2509(6) . ?
Fe1 P1 2.2444(7) . ?
Fe1 C1 1.810(2) . ?
Fe1 C3 1.796(2) . ?
Fe1 C2 1.795(2) . ?
S1 C10 1.759(2) . ?
S1 B1 1.963(2) . ?
P2 C8 1.805(2) . ?
P2 C9 1.812(2) . ?
P2 C7 1.813(2) . ?
P1 C6 1.790(3) . ?
P1 C5 1.806(3) . ?
P1 C4 1.790(3) . ?
F11 C29 1.356(2) . ?
F7 C24 1.346(2) . ?
F6 C23 1.351(2) . ?
F12 C30 1.346(2) . ?
F13 C31 1.340(2) . ?
F14 C32 1.351(2) . ?
F15 C33 1.360(2) . ?
F5 C21 1.354(2) . ?
F10 C27 1.351(2) . ?
F4 C20 1.349(2) . ?
F1 C17 1.350(2) . ?
F8 C25 1.339(2) . ?
F9 C26 1.347(3) . ?
F3 C19 1.340(3) . ?
F2 C18 1.347(3) . ?
O1 C1 1.135(3) . ?
O3 C3 1.139(3) . ?
O2 C2 1.136(3) . ?
C15 C10 1.405(3) . ?
C15 C14 1.392(3) . ?
C10 C11 1.393(3) . ?
C30 C31 1.374(3) . ?
C30 C29 1.375(3) . ?
C32 C31 1.376(3) . ?
C32 C33 1.382(3) . ?
C20 C21 1.384(3) . ?
C20 C19 1.374(3) . ?
C24 C23 1.386(3) . ?
C24 C25 1.372(3) . ?
C21 C16 1.393(3) . ?
C11 C12 1.399(3) . ?
C29 C28 1.396(3) . ?
C33 C28 1.381(3) . ?
C16 C17 1.398(3) . ?
C16 B1 1.644(3) . ?
C28 B1 1.643(3) . ?
C27 C22 1.393(3) . ?
C27 C26 1.385(3) . ?
C23 C22 1.394(3) . ?
C14 C13 1.369(4) . ?
C17 C18 1.376(3) . ?
C22 B1 1.663(3) . ?
C25 C26 1.375(3) . ?
C18 C19 1.375(3) . ?
C13 C12 1.386(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 170.66(3) . . ?
C1 Fe1 P2 93.37(7) . . ?
C1 Fe1 P1 95.92(7) . . ?
C3 Fe1 P2 90.36(7) . . ?
C3 Fe1 P1 89.19(7) . . ?
C3 Fe1 C1 98.33(9) . . ?
C2 Fe1 P2 90.02(8) . . ?
C2 Fe1 P1 87.39(8) . . ?
C2 Fe1 C1 100.57(10) . . ?
C2 Fe1 C3 161.03(10) . . ?
C10 S1 B1 111.67(10) . . ?
C8 P2 Fe1 115.54(8) . . ?
C8 P2 C9 103.84(11) . . ?
C8 P2 C7 103.94(11) . . ?
C9 P2 Fe1 113.04(8) . . ?
C9 P2 C7 104.23(11) . . ?
C7 P2 Fe1 114.91(8) . . ?
C6 P1 Fe1 115.70(9) . . ?
C6 P1 C5 101.07(17) . . ?
C6 P1 C4 105.92(16) . . ?
C5 P1 Fe1 116.13(10) . . ?
C4 P1 Fe1 113.39(11) . . ?
C4 P1 C5 103.03(19) . . ?
C14 C15 C10 120.8(2) . . ?
C15 C10 S1 116.05(16) . . ?
C11 C10 S1 125.50(16) . . ?
C11 C10 C15 118.44(19) . . ?
F12 C30 C31 120.03(19) . . ?
F12 C30 C29 120.90(19) . . ?
C31 C30 C29 119.07(19) . . ?
F14 C32 C31 118.81(19) . . ?
F14 C32 C33 120.70(18) . . ?
C31 C32 C33 120.48(19) . . ?
F13 C31 C30 120.96(19) . . ?
F13 C31 C32 120.70(19) . . ?
C30 C31 C32 118.34(19) . . ?
F4 C20 C21 120.4(2) . . ?
F4 C20 C19 119.5(2) . . ?
C19 C20 C21 120.1(2) . . ?
F7 C24 C23 120.0(2) . . ?
F7 C24 C25 120.16(19) . . ?
C25 C24 C23 119.9(2) . . ?
F5 C21 C20 114.10(18) . . ?
F5 C21 C16 121.34(19) . . ?
C20 C21 C16 124.5(2) . . ?
C10 C11 C12 119.6(2) . . ?
F11 C29 C30 115.56(18) . . ?
F11 C29 C28 118.98(19) . . ?
C30 C29 C28 125.44(19) . . ?
F15 C33 C32 114.58(18) . . ?
F15 C33 C28 121.40(19) . . ?
C28 C33 C32 124.02(19) . . ?
C21 C16 C17 112.2(2) . . ?
C21 C16 B1 126.13(19) . . ?
C17 C16 B1 121.67(18) . . ?
C29 C28 B1 117.48(18) . . ?
C33 C28 C29 112.64(19) . . ?
C33 C28 B1 129.82(18) . . ?
F10 C27 C22 120.45(18) . . ?
F10 C27 C26 115.05(19) . . ?
C26 C27 C22 124.5(2) . . ?
F6 C23 C24 114.66(18) . . ?
F6 C23 C22 120.98(18) . . ?
C24 C23 C22 124.4(2) . . ?
O1 C1 Fe1 177.24(19) . . ?
C13 C14 C15 120.7(2) . . ?
F1 C17 C16 119.6(2) . . ?
F1 C17 C18 115.29(19) . . ?
C18 C17 C16 125.1(2) . . ?
C27 C22 C23 112.84(18) . . ?
C27 C22 B1 120.70(18) . . ?
C23 C22 B1 126.37(19) . . ?
F8 C25 C24 120.4(2) . . ?
F8 C25 C26 121.0(2) . . ?
C24 C25 C26 118.64(19) . . ?
F2 C18 C17 120.7(2) . . ?
F2 C18 C19 119.5(2) . . ?
C19 C18 C17 119.8(2) . . ?
F3 C19 C20 120.6(2) . . ?
F3 C19 C18 121.1(2) . . ?
C20 C19 C18 118.3(2) . . ?
C14 C13 C12 119.1(2) . . ?
F9 C26 C27 120.4(2) . . ?
F9 C26 C25 119.85(19) . . ?
C25 C26 C27 119.8(2) . . ?
C13 C12 C11 121.4(2) . . ?
O3 C3 Fe1 176.5(2) . . ?
O2 C2 Fe1 175.9(2) . . ?
C16 B1 S1 109.11(14) . . ?
C16 B1 C22 114.16(17) . . ?
C28 B1 S1 116.93(15) . . ?
C28 B1 C16 112.17(17) . . ?
C28 B1 C22 104.12(16) . . ?
C22 B1 S1 99.81(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
