#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:34:49 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706285
loop_
_publ_author_name
'Tinnermann, Hendrik'
'Fraser, Craig'
'Young, Rowan D.'
_publ_section_title
;
 Zero valent iron complexes as base partners in frustrated Lewis pair
 chemistry.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15184
_journal_page_last               15189
_journal_paper_doi               10.1039/d0dt03551c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C9 H19 Fe O3 P2, C36 H B2 F30 O, C6 H5.5 F0.5'
_chemical_formula_sum            'C51 H25.5 B2 F30.5 Fe O4 P2'
_chemical_formula_weight         1421.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                84.826(2)
_cell_angle_beta                 83.992(3)
_cell_angle_gamma                80.351(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4374(9)
_cell_length_b                   14.0427(9)
_cell_length_c                   15.3107(10)
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.42
_cell_measurement_theta_min      2.77
_cell_volume                     2614.6(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_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)'
_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_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.805
_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
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.085
_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_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0439
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15738
_reflns_number_total             22246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03551c2.cif
_cod_data_source_block           mo_ry_ht_1_380_0m
_cod_original_formula_sum        'C51 H25.50 B2 F30.50 Fe O4 P2'
_cod_database_code               7706285
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.831
_shelx_estimated_absorpt_t_min   0.765
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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) . . ?
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) . ?
