#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:15:43 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717856.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_7717856
loop_
_publ_author_name
'Deka, Rajesh'
'Chattopadhyay, Samir'
'Orthaber, Andreas'
_publ_section_title
;
 Contorting the hetero phosphaquinoid: synthesis and electronic insights
 into a non-planar, ferrocenyl phosphaquinoid.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3113
_journal_page_last               3117
_journal_paper_doi               10.1039/d4dt03542a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C49 H51 Fe P'
_chemical_formula_sum            'C49 H51 Fe P'
_chemical_formula_weight         726.71
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-23 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.924(7)
_cell_angle_beta                 100.810(6)
_cell_angle_gamma                97.855(7)
_cell_formula_units_Z            2
_cell_length_a                   10.741(4)
_cell_length_b                   11.706(4)
_cell_length_c                   17.303(6)
_cell_measurement_reflns_used    1333
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      17.21
_cell_measurement_theta_min      2.42
_cell_volume                     2025.3(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.1965
_diffrn_reflns_av_unetI/netI     0.3073
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19945
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.836
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1635 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.5889.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.3005
_refine_ls_R_factor_gt           0.1588
_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)+(0.0746P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2832
_reflns_number_total             6590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03542a2.cif
_cod_data_source_block           ao_rd_fcph_pc_brown_1_0m
_cod_depositor_comments
'Adding full bibliography for 7717855--7717856.cif.'
_cod_database_code               7717856
_shelx_shelxl_version_number     2019/3
_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   0.978
_shelx_estimated_absorpt_t_min   0.936
_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. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C8(H8), C30(H30), C6(H6), C5(H5), C22(H22), C4(H4), C17(H17),
 C7(H7), C19(H19), C3(H3), C27(H27), C13(H13), C21(H21), C20(H20), C1(H1),
 C23(H23), C2(H2), C26(H26), C16(H16), C15(H15), C14(H14), C24(H24), C25(H25)
3.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C41(H41A,H41B,H41C), C40(H40A,
 H40B,H40C), C39(H39A,H39B,H39C)
;
_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 0.56381(13) 0.26041(14) 0.47765(9) 0.0411(5) Uani 1 1 d . . . . .
P1 P 0.5701(2) 0.7088(2) 0.22204(16) 0.0331(7) Uani 1 1 d . . . . .
C33 C 0.8436(8) 0.7972(7) 0.2677(5) 0.022(2) Uani 1 1 d . . . . .
C4A C 0.4524(8) 0.3772(8) 0.2216(6) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.7251(8) 0.7823(7) 0.2091(5) 0.026(2) Uani 1 1 d . . . . .
C5A C 0.6702(8) 0.3805(8) 0.1919(5) 0.024(2) Uani 1 1 d . U . . .
C18 C 0.5303(8) 0.2683(10) 0.3576(6) 0.035(3) Uani 1 1 d . . . . .
C32 C 0.9570(8) 0.8227(8) 0.2439(6) 0.033(3) Uani 1 1 d . . . . .
H32 H 1.035516 0.824952 0.280814 0.039 Uiso 1 1 calc R U . . .
C9A C 0.4457(8) 0.4818(9) 0.1971(6) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.6174(8) 0.2961(8) 0.3053(6) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.5830(8) 0.3471(8) 0.2438(6) 0.029(2) Uani 1 1 d . . . . .
C9 C 0.5669(8) 0.5591(8) 0.1943(5) 0.027(2) Uani 1 1 d . . . . .
C8A C 0.6649(8) 0.4884(8) 0.1700(5) 0.023(2) Uani 1 1 d . . . . .
C12 C 0.7530(9) 0.2718(8) 0.3269(5) 0.029(2) Uani 1 1 d . . . . .
C8 C 0.7471(8) 0.5193(8) 0.1217(5) 0.029(2) Uani 1 1 d . . . . .
H8 H 0.745995 0.591952 0.106957 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8497(9) 0.8468(8) 0.1208(6) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.852372 0.869678 0.072213 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9650(9) 0.8451(8) 0.1709(7) 0.038(3) Uani 1 1 d . . . . .
C29 C 0.7314(8) 0.8174(8) 0.1371(5) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.8316(10) 0.3387(10) 0.1153(6) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.888104 0.287706 0.096549 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7527(9) 0.3068(8) 0.1615(6) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.753055 0.232232 0.173662 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4746(9) 0.1543(9) 0.3620(6) 0.044(3) Uani 1 1 d . . . . .
H22 H 0.493700 0.079013 0.335775 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3375(9) 0.3038(9) 0.2214(6) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.340301 0.231918 0.236900 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7738(9) 0.1551(9) 0.3086(6) 0.041(3) Uani 1 1 d . . . . .
H17 H 0.702255 0.089622 0.286183 0.049 Uiso 1 1 calc R U . . .
C7 C 0.8303(9) 0.4452(10) 0.0951(6) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.886459 0.467880 0.062940 0.055 Uiso 1 1 calc R U . . .
C42 C 0.8513(9) 0.7917(9) 0.3572(6) 0.043(3) Uani 1 1 d . . . . .
C34 C 0.6078(9) 0.8214(10) 0.0733(6) 0.044(3) Uani 1 1 d . . . . .
C19 C 0.4759(9) 0.3547(10) 0.4063(6) 0.045(3) Uani 1 1 d . . . . .
H19 H 0.495860 0.439157 0.414305 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2181(9) 0.3370(11) 0.1980(7) 0.065(4) Uani 1 1 d . . . . .
H3 H 0.140277 0.286542 0.197123 0.078 Uiso 1 1 calc R U . . .
C27 C 0.7558(10) 0.2842(18) 0.5253(7) 0.075(4) Uani 1 1 d . . . . .
H27 H 0.821112 0.297753 0.496721 0.090 Uiso 1 1 calc R U . . .
C13 C 0.8559(9) 0.3638(9) 0.3632(6) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.842057 0.444261 0.378268 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5305(10) 0.6983(10) 0.0247(7) 0.077(4) Uani 1 1 d . . . . .
H36A H 0.583049 0.653557 -0.008017 0.115 Uiso 1 1 calc R U . . .
H36B H 0.452942 0.706338 -0.012079 0.115 Uiso 1 1 calc R U . . .
H36C H 0.505059 0.654640 0.062333 0.115 Uiso 1 1 calc R U . . .
C21 C 0.3844(10) 0.1728(12) 0.4130(7) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.331556 0.111231 0.425462 0.073 Uiso 1 1 calc R U . . .
C20 C 0.3866(10) 0.2965(12) 0.4416(7) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.337827 0.334157 0.477598 0.070 Uiso 1 1 calc R U . . .
C38 C 1.0925(10) 0.8647(11) 0.1467(8) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.3251(9) 0.5123(9) 0.1747(6) 0.051(3) Uani 1 1 d . . . . .
H1 H 0.319989 0.583050 0.157943 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7020(12) 0.3723(12) 0.5749(8) 0.065(4) Uani 1 1 d . . . . .
H23 H 0.727044 0.457255 0.587093 0.078 Uiso 1 1 calc R U . . .
C2 C 0.2132(9) 0.4398(10) 0.1770(7) 0.061(4) Uani 1 1 d . . . . .
H2 H 0.132203 0.462675 0.163541 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6920(14) 0.1738(13) 0.5278(9) 0.075(4) Uani 1 1 d . . . . .
H26 H 0.709081 0.097416 0.502003 0.091 Uiso 1 1 calc R U . . .
C16 C 0.8988(12) 0.1322(11) 0.3225(7) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.913044 0.051947 0.307778 0.071 Uiso 1 1 calc R U . . .
C35 C 0.6414(10) 0.8819(11) 0.0085(7) 0.077(4) Uani 1 1 d . . . . .
H35A H 0.695652 0.961888 0.036328 0.115 Uiso 1 1 calc R U . . .
H35B H 0.561686 0.890108 -0.026042 0.115 Uiso 1 1 calc R U . . .
H35C H 0.688374 0.832279 -0.025857 0.115 Uiso 1 1 calc R U . . .
C43 C 0.9802(10) 0.8611(10) 0.4137(6) 0.066(4) Uani 1 1 d . . . . .
H43A H 1.049515 0.820671 0.397832 0.099 Uiso 1 1 calc R U . . .
H43B H 0.978612 0.863999 0.470649 0.099 Uiso 1 1 calc R U . . .
H43C H 0.995473 0.943285 0.409164 0.099 Uiso 1 1 calc R U . . .
C15 C 1.0000(12) 0.2266(14) 0.3575(8) 0.072(4) Uani 1 1 d . . . . .
H15 H 1.085585 0.211860 0.367426 0.087 Uiso 1 1 calc R U . . .
C14 C 0.9800(10) 0.3429(12) 0.3785(8) 0.074(4) Uani 1 1 d . . . . .
H14 H 1.051113 0.408273 0.403429 0.089 Uiso 1 1 calc R U . . .
C44 C 0.7519(11) 0.8586(11) 0.3946(7) 0.086(4) Uani 1 1 d . . . . .
H44A H 0.759940 0.938611 0.386097 0.129 Uiso 1 1 calc R U . . .
H44B H 0.768434 0.867173 0.453708 0.129 Uiso 1 1 calc R U . . .
H44C H 0.664342 0.812356 0.367786 0.129 Uiso 1 1 calc R U . . .
C24 C 0.6084(14) 0.3135(18) 0.6019(7) 0.082(4) Uani 1 1 d . . . . .
H24 H 0.556283 0.350956 0.635557 0.098 Uiso 1 1 calc R U . . .
C25 C 0.6013(13) 0.1921(16) 0.5728(9) 0.079(4) Uani 1 1 d . . . . .
H25 H 0.543313 0.131091 0.582261 0.095 Uiso 1 1 calc R U . . .
C37 C 0.5207(10) 0.8974(11) 0.1172(7) 0.076(4) Uani 1 1 d . . . . .
H37A H 0.493231 0.861369 0.157967 0.114 Uiso 1 1 calc R U . . .
H37B H 0.444565 0.899338 0.076635 0.114 Uiso 1 1 calc R U . . .
H37C H 0.569240 0.979715 0.144795 0.114 Uiso 1 1 calc R U . . .
C45 C 0.8310(14) 0.6624(10) 0.3624(7) 0.114(6) Uani 1 1 d . . . . .
H45A H 0.739598 0.624314 0.340175 0.171 Uiso 1 1 calc R U . . .
H45B H 0.856460 0.663080 0.420021 0.171 Uiso 1 1 calc R U . . .
H45C H 0.883792 0.616840 0.330493 0.171 Uiso 1 1 calc R U . . .
C41 C 1.1247(14) 0.7489(14) 0.1079(11) 0.146(7) Uani 1 1 d . U . . .
H41A H 1.206412 0.763380 0.091267 0.219 Uiso 1 1 calc R U . . .
H41B H 1.055824 0.704377 0.059400 0.219 Uiso 1 1 calc R U . . .
H41C H 1.133503 0.701652 0.147182 0.219 Uiso 1 1 calc R U . . .
C40 C 1.1924(14) 0.9364(17) 0.2129(11) 0.199(9) Uani 1 1 d . U . . .
H40A H 1.219749 0.888553 0.249577 0.298 Uiso 1 1 calc R U . . .
H40B H 1.161393 1.005409 0.243323 0.298 Uiso 1 1 calc R U . . .
H40C H 1.265711 0.965327 0.192161 0.298 Uiso 1 1 calc R U . . .
C39 C 1.0878(15) 0.9271(18) 0.0817(13) 0.192(8) Uani 1 1 d . U . . .
H39A H 1.175626 0.951607 0.075753 0.287 Uiso 1 1 calc R U . . .
H39B H 1.049469 0.998500 0.097138 0.287 Uiso 1 1 calc R U . . .
H39C H 1.035199 0.872221 0.029390 0.287 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C22 Fe1 C18 40.3(3) . . ?
C22 Fe1 C19 67.6(4) . . ?
C22 Fe1 C23 161.1(5) . . ?
C19 Fe1 C18 40.0(3) . . ?
C27 Fe1 C18 110.3(4) . . ?
C27 Fe1 C22 123.2(5) . . ?
C27 Fe1 C19 126.4(5) . . ?
C27 Fe1 C20 161.1(7) . . ?
C27 Fe1 C23 41.1(4) . . ?
C21 Fe1 C18 68.2(4) . . ?
C21 Fe1 C22 41.3(4) . . ?
C21 Fe1 C19 67.6(4) . . ?
C21 Fe1 C27 158.1(7) . . ?
C21 Fe1 C20 40.5(4) . . ?
C21 Fe1 C23 157.2(6) . . ?
C21 Fe1 C24 121.1(6) . . ?
C20 Fe1 C18 68.7(4) . . ?
C20 Fe1 C22 69.1(4) . . ?
C20 Fe1 C19 40.8(4) . . ?
C20 Fe1 C23 123.3(5) . . ?
C23 Fe1 C18 126.6(5) . . ?
C23 Fe1 C19 111.2(5) . . ?
C26 Fe1 C18 125.6(5) . . ?
C26 Fe1 C22 108.0(5) . . ?
C26 Fe1 C19 162.2(6) . . ?
C26 Fe1 C27 40.3(4) . . ?
C26 Fe1 C21 121.4(6) . . ?
C26 Fe1 C20 155.7(6) . . ?
C26 Fe1 C23 67.0(5) . . ?
C26 Fe1 C24 66.4(5) . . ?
C24 Fe1 C18 160.6(6) . . ?
C24 Fe1 C22 157.4(6) . . ?
C24 Fe1 C19 124.4(6) . . ?
C24 Fe1 C27 67.7(5) . . ?
C24 Fe1 C20 106.6(5) . . ?
C24 Fe1 C23 39.2(4) . . ?
C25 Fe1 C18 159.2(6) . . ?
C25 Fe1 C22 122.0(6) . . ?
C25 Fe1 C19 157.6(6) . . ?
C25 Fe1 C27 67.9(5) . . ?
C25 Fe1 C21 105.3(5) . . ?
C25 Fe1 C20 120.1(6) . . ?
C25 Fe1 C23 66.7(5) . . ?
C25 Fe1 C26 39.6(4) . . ?
C25 Fe1 C24 39.7(5) . . ?
C9 P1 C28 106.8(4) . . ?
C28 C33 C42 123.8(8) . . ?
C32 C33 C28 117.6(8) . . ?
C32 C33 C42 118.6(8) . . ?
C9A C4A C10 117.7(8) . . ?
C9A C4A C4 119.0(8) . . ?
C4 C4A C10 123.2(9) . . ?
C33 C28 P1 121.4(7) . . ?
C29 C28 P1 120.6(7) . . ?
C29 C28 C33 117.8(7) . . ?
C8A C5A C10 118.6(8) . . ?
C5 C5A C10 122.5(8) . . ?
C5 C5A C8A 118.9(8) . . ?
C11 C18 Fe1 132.8(6) . . ?
C22 C18 Fe1 68.6(6) . . ?
C22 C18 C11 128.4(9) . . ?
C19 C18 Fe1 69.1(5) . . ?
C19 C18 C11 124.0(10) . . ?
C19 C18 C22 107.2(8) . . ?
C33 C32 H32 117.6 . . ?
C31 C32 C33 124.8(9) . . ?
C31 C32 H32 117.6 . . ?
C4A C9A C9 119.8(8) . . ?
C4A C9A C1 119.5(8) . . ?
C1 C9A C9 120.6(8) . . ?
C18 C11 C12 116.0(8) . . ?
C10 C11 C18 123.2(8) . . ?
C10 C11 C12 120.7(8) . . ?
C5A C10 C4A 112.3(8) . . ?
C11 C10 C4A 123.2(8) . . ?
C11 C10 C5A 124.5(8) . . ?
C9A C9 P1 115.5(6) . . ?
C8A C9 P1 131.7(6) . . ?
C8A C9 C9A 112.8(8) . . ?
C5A C8A C9 118.7(8) . . ?
C8 C8A C5A 118.2(8) . . ?
C8 C8A C9 122.9(8) . . ?
C17 C12 C11 120.3(8) . . ?
C13 C12 C11 120.9(8) . . ?
C13 C12 C17 118.8(9) . . ?
C8A C8 H8 119.6 . . ?
C7 C8 C8A 120.8(9) . . ?
C7 C8 H8 119.6 . . ?
C31 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C29 C30 C31 123.7(9) . . ?
C32 C31 C30 115.9(8) . . ?
C32 C31 C38 121.7(10) . . ?
C30 C31 C38 122.3(10) . . ?
C28 C29 C34 122.9(8) . . ?
C30 C29 C28 119.1(8) . . ?
C30 C29 C34 118.0(8) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(9) . . ?
C7 C6 H6 120.0 . . ?
C5A C5 H5 119.1 . . ?
C6 C5 C5A 121.8(9) . . ?
C6 C5 H5 119.1 . . ?
Fe1 C22 H22 125.5 . . ?
C18 C22 Fe1 71.1(6) . . ?
C18 C22 H22 126.2 . . ?
C18 C22 C21 107.5(9) . . ?
C21 C22 Fe1 68.7(6) . . ?
C21 C22 H22 126.2 . . ?
C4A C4 H4 120.1 . . ?
C4A C4 C3 119.9(9) . . ?
C3 C4 H4 120.1 . . ?
C12 C17 H17 119.7 . . ?
C12 C17 C16 120.7(9) . . ?
C16 C17 H17 119.7 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.1(9) . . ?
C6 C7 H7 119.9 . . ?
C43 C42 C33 111.2(8) . . ?
C43 C42 C44 103.4(9) . . ?
C43 C42 C45 109.0(9) . . ?
C44 C42 C33 110.5(8) . . ?
C45 C42 C33 112.3(8) . . ?
C45 C42 C44 110.1(10) . . ?
C36 C34 C29 113.1(8) . . ?
C36 C34 C35 105.1(9) . . ?
C36 C34 C37 109.7(9) . . ?
C35 C34 C29 112.5(8) . . ?
C35 C34 C37 105.6(8) . . ?
C37 C34 C29 110.5(8) . . ?
Fe1 C19 H19 126.7 . . ?
C18 C19 Fe1 70.9(6) . . ?
C18 C19 H19 125.2 . . ?
C18 C19 C20 109.6(10) . . ?
C20 C19 Fe1 68.8(5) . . ?
C20 C19 H19 125.2 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.5(9) . . ?
C2 C3 H3 119.7 . . ?
Fe1 C27 H27 124.7 . . ?
C23 C27 Fe1 70.0(6) . . ?
C23 C27 H27 127.4 . . ?
C26 C27 Fe1 69.5(6) . . ?
C26 C27 H27 127.4 . . ?
C26 C27 C23 105.1(10) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(10) . . ?
C14 C13 H13 119.4 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Fe1 C21 H21 126.1 . . ?
C22 C21 Fe1 69.9(6) . . ?
C22 C21 H21 125.6 . . ?
C20 C21 Fe1 70.0(6) . . ?
C20 C21 C22 108.8(9) . . ?
C20 C21 H21 125.6 . . ?
Fe1 C20 H20 125.0 . . ?
C19 C20 Fe1 70.4(6) . . ?
C19 C20 H20 126.6 . . ?
C21 C20 Fe1 69.5(6) . . ?
C21 C20 C19 106.7(9) . . ?
C21 C20 H20 126.6 . . ?
C41 C38 C31 110.6(9) . . ?
C41 C38 C39 103.2(13) . . ?
C40 C38 C31 112.3(11) . . ?
C40 C38 C41 112.0(13) . . ?
C40 C38 C39 105.8(13) . . ?
C39 C38 C31 112.6(11) . . ?
C9A C1 H1 119.9 . . ?
C2 C1 C9A 120.3(9) . . ?
C2 C1 H1 119.9 . . ?
Fe1 C23 H23 126.9 . . ?
C27 C23 Fe1 69.0(7) . . ?
C27 C23 H23 126.0 . . ?
C24 C23 Fe1 69.7(7) . . ?
C24 C23 C27 108.0(12) . . ?
C24 C23 H23 126.0 . . ?
C3 C2 C1 120.7(10) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
Fe1 C26 H26 126.4 . . ?
C27 C26 Fe1 70.2(7) . . ?
C27 C26 H26 125.2 . . ?
C25 C26 Fe1 69.9(7) . . ?
C25 C26 C27 109.6(13) . . ?
C25 C26 H26 125.2 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(10) . . ?
C15 C16 H16 120.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.7(11) . . ?
C14 C15 H15 119.6 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(11) . . ?
C15 C14 H14 120.3 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Fe1 C24 H24 125.5 . . ?
C23 C24 Fe1 71.1(7) . . ?
C23 C24 H24 125.4 . . ?
C23 C24 C25 109.2(13) . . ?
C25 C24 Fe1 69.6(8) . . ?
C25 C24 H24 125.4 . . ?
Fe1 C25 H25 124.4 . . ?
C26 C25 Fe1 70.5(7) . . ?
C26 C25 C24 108.1(13) . . ?
C26 C25 H25 126.0 . . ?
C24 C25 Fe1 70.7(7) . . ?
C24 C25 H25 126.0 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 C18 2.068(9) . ?
Fe1 C22 2.035(10) . ?
Fe1 C19 2.046(10) . ?
Fe1 C27 2.024(10) . ?
Fe1 C21 2.019(10) . ?
Fe1 C20 2.025(10) . ?
Fe1 C23 2.037(11) . ?
Fe1 C26 2.015(11) . ?
Fe1 C24 2.020(12) . ?
Fe1 C25 2.007(12) . ?
P1 C28 1.847(8) . ?
P1 C9 1.687(9) . ?
C33 C28 1.430(11) . ?
C33 C32 1.376(11) . ?
C33 C42 1.553(12) . ?
C4A C9A 1.401(11) . ?
C4A C10 1.497(11) . ?
C4A C4 1.402(11) . ?
C28 C29 1.419(11) . ?
C5A C10 1.495(11) . ?
C5A C8A 1.414(11) . ?
C5A C5 1.399(11) . ?
C18 C11 1.480(12) . ?
C18 C22 1.412(12) . ?
C18 C19 1.408(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.370(12) . ?
C9A C9 1.496(11) . ?
C9A C1 1.402(11) . ?
C11 C10 1.365(11) . ?
C11 C12 1.519(11) . ?
C9 C8A 1.482(11) . ?
C8A C8 1.397(10) . ?
C12 C17 1.380(12) . ?
C12 C13 1.357(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.386(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(12) . ?
C30 C29 1.370(11) . ?
C31 C38 1.512(12) . ?
C29 C34 1.574(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.348(11) . ?
C6 C7 1.380(12) . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.430(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.408(12) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(13) . ?
C7 H7 0.9500 . ?
C42 C43 1.519(13) . ?
C42 C44 1.549(13) . ?
C42 C45 1.528(13) . ?
C34 C36 1.504(13) . ?
C34 C35 1.544(12) . ?
C34 C37 1.545(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.418(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.349(13) . ?
C27 H27 0.9500 . ?
C27 C23 1.424(15) . ?
C27 C26 1.392(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.399(14) . ?
C20 H20 0.9500 . ?
C38 C41 1.467(16) . ?
C38 C40 1.402(18) . ?
C38 C39 1.487(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(15) . ?
C2 H2 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.362(15) . ?
C16 H16 0.9500 . ?
C16 C15 1.360(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.374(15) . ?
C14 H14 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.367(16) . ?
C25 H25 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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 C18 C11 C10 -150.5(8) . . . . ?
Fe1 C18 C11 C12 25.8(13) . . . . ?
Fe1 C18 C22 C21 59.4(7) . . . . ?
Fe1 C18 C19 C20 -58.0(7) . . . . ?
Fe1 C22 C21 C20 59.3(8) . . . . ?
Fe1 C19 C20 C21 -60.4(7) . . . . ?
Fe1 C27 C23 C24 59.0(8) . . . . ?
Fe1 C27 C26 C25 -58.9(9) . . . . ?
Fe1 C21 C20 C19 60.9(7) . . . . ?
Fe1 C23 C24 C25 59.4(10) . . . . ?
Fe1 C26 C25 C24 -61.0(9) . . . . ?
Fe1 C24 C25 C26 60.9(9) . . . . ?
P1 C28 C29 C30 -165.8(7) . . . . ?
P1 C28 C29 C34 12.8(12) . . . . ?
P1 C9 C8A C5A 146.1(7) . . . . ?
P1 C9 C8A C8 -38.1(12) . . . . ?
C33 C28 C29 C30 9.4(12) . . . . ?
C33 C28 C29 C34 -172.0(8) . . . . ?
C33 C32 C31 C30 3.0(14) . . . . ?
C33 C32 C31 C38 -176.1(9) . . . . ?
C4A C9A C9 P1 -143.8(8) . . . . ?
C4A C9A C9 C8A 34.2(11) . . . . ?
C4A C9A C1 C2 0.1(16) . . . . ?
C4A C4 C3 C2 -0.9(17) . . . . ?
C28 P1 C9 C9A -177.6(6) . . . . ?
C28 P1 C9 C8A 4.8(9) . . . . ?
C28 C33 C32 C31 5.9(13) . . . . ?
C28 C33 C42 C43 -155.5(8) . . . . ?
C28 C33 C42 C44 -41.3(12) . . . . ?
C28 C33 C42 C45 82.1(11) . . . . ?
C28 C29 C34 C36 -70.5(12) . . . . ?
C28 C29 C34 C35 170.6(9) . . . . ?
C28 C29 C34 C37 52.9(12) . . . . ?
C5A C8A C8 C7 0.9(12) . . . . ?
C18 C11 C10 C4A -1.6(14) . . . . ?
C18 C11 C10 C5A 177.6(8) . . . . ?
C18 C11 C12 C17 74.2(11) . . . . ?
C18 C11 C12 C13 -107.0(10) . . . . ?
C18 C22 C21 Fe1 -60.9(7) . . . . ?
C18 C22 C21 C20 -1.5(12) . . . . ?
C18 C19 C20 Fe1 59.3(7) . . . . ?
C18 C19 C20 C21 -1.1(12) . . . . ?
C32 C33 C28 P1 163.2(6) . . . . ?
C32 C33 C28 C29 -12.0(12) . . . . ?
C32 C33 C42 C43 21.7(12) . . . . ?
C32 C33 C42 C44 135.9(9) . . . . ?
C32 C33 C42 C45 -100.7(10) . . . . ?
C32 C31 C38 C41 84.6(14) . . . . ?
C32 C31 C38 C40 -41.3(17) . . . . ?
C32 C31 C38 C39 -160.5(13) . . . . ?
C9A C4A C10 C5A -35.4(11) . . . . ?
C9A C4A C10 C11 143.9(9) . . . . ?
C9A C4A C4 C3 -1.1(15) . . . . ?
C9A C9 C8A C5A -31.5(11) . . . . ?
C9A C9 C8A C8 144.3(8) . . . . ?
C9A C1 C2 C3 -2.2(18) . . . . ?
C11 C18 C22 Fe1 128.3(9) . . . . ?
C11 C18 C22 C21 -172.3(9) . . . . ?
C11 C18 C19 Fe1 -128.3(9) . . . . ?
C11 C18 C19 C20 173.7(8) . . . . ?
C11 C12 C17 C16 175.1(9) . . . . ?
C11 C12 C13 C14 -176.0(9) . . . . ?
C10 C4A C9A C9 -0.3(13) . . . . ?
C10 C4A C9A C1 179.2(9) . . . . ?
C10 C4A C4 C3 -178.6(9) . . . . ?
C10 C5A C8A C9 -4.3(11) . . . . ?
C10 C5A C8A C8 179.8(7) . . . . ?
C10 C5A C5 C6 -179.5(8) . . . . ?
C10 C11 C12 C17 -109.4(10) . . . . ?
C10 C11 C12 C13 69.4(12) . . . . ?
C9 P1 C28 C33 -77.3(8) . . . . ?
C9 P1 C28 C29 97.7(7) . . . . ?
C9 C9A C1 C2 179.6(9) . . . . ?
C9 C8A C8 C7 -174.9(8) . . . . ?
C8A C5A C10 C4A 38.0(10) . . . . ?
C8A C5A C10 C11 -141.3(9) . . . . ?
C8A C5A C5 C6 3.3(14) . . . . ?
C8A C8 C7 C6 0.8(14) . . . . ?
C12 C11 C10 C4A -177.8(8) . . . . ?
C12 C11 C10 C5A 1.5(13) . . . . ?
C12 C17 C16 C15 2.5(16) . . . . ?
C12 C13 C14 C15 -0.6(18) . . . . ?
C30 C31 C38 C41 -94.4(14) . . . . ?
C30 C31 C38 C40 139.7(14) . . . . ?
C30 C31 C38 C39 20.4(17) . . . . ?
C30 C29 C34 C36 108.1(10) . . . . ?
C30 C29 C34 C35 -10.8(13) . . . . ?
C30 C29 C34 C37 -128.5(9) . . . . ?
C31 C30 C29 C28 -0.3(14) . . . . ?
C31 C30 C29 C34 -179.0(9) . . . . ?
C29 C30 C31 C32 -6.0(14) . . . . ?
C29 C30 C31 C38 173.1(9) . . . . ?
C5 C5A C10 C4A -139.2(9) . . . . ?
C5 C5A C10 C11 41.5(13) . . . . ?
C5 C5A C8A C9 173.0(8) . . . . ?
C5 C5A C8A C8 -2.9(12) . . . . ?
C5 C6 C7 C8 -0.5(15) . . . . ?
C22 C18 C11 C10 113.8(11) . . . . ?
C22 C18 C11 C12 -69.9(12) . . . . ?
C22 C18 C19 Fe1 58.2(6) . . . . ?
C22 C18 C19 C20 0.2(11) . . . . ?
C22 C21 C20 Fe1 -59.3(7) . . . . ?
C22 C21 C20 C19 1.6(12) . . . . ?
C4 C4A C9A C9 -178.0(8) . . . . ?
C4 C4A C9A C1 1.5(14) . . . . ?
C4 C4A C10 C5A 142.2(9) . . . . ?
C4 C4A C10 C11 -38.5(14) . . . . ?
C4 C3 C2 C1 2.6(19) . . . . ?
C17 C12 C13 C14 2.8(15) . . . . ?
C17 C16 C15 C14 -0.3(18) . . . . ?
C7 C6 C5 C5A -1.6(15) . . . . ?
C42 C33 C28 P1 -19.6(12) . . . . ?
C42 C33 C28 C29 165.3(8) . . . . ?
C42 C33 C32 C31 -171.5(9) . . . . ?
C19 C18 C11 C10 -58.3(13) . . . . ?
C19 C18 C11 C12 118.0(10) . . . . ?
C19 C18 C22 Fe1 -58.5(6) . . . . ?
C19 C18 C22 C21 0.8(11) . . . . ?
C27 C23 C24 Fe1 -58.5(8) . . . . ?
C27 C23 C24 C25 0.9(15) . . . . ?
C27 C26 C25 Fe1 59.1(9) . . . . ?
C27 C26 C25 C24 -2.0(15) . . . . ?
C13 C12 C17 C16 -3.7(14) . . . . ?
C1 C9A C9 P1 36.7(11) . . . . ?
C1 C9A C9 C8A -145.3(9) . . . . ?
C23 C27 C26 Fe1 61.3(8) . . . . ?
C23 C27 C26 C25 2.4(13) . . . . ?
C23 C24 C25 Fe1 -60.3(9) . . . . ?
C23 C24 C25 C26 0.6(16) . . . . ?
C26 C27 C23 Fe1 -61.0(8) . . . . ?
C26 C27 C23 C24 -2.0(13) . . . . ?
C16 C15 C14 C13 -0.6(19) . . . . ?
