#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:19 +0300 (Wed, 05 May 2021) $
#$Revision: 264873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128086.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_7128086
loop_
_publ_author_name
'Woińska, Magdalena'
'Chodkiewicz, Michał L'
'Woźniak, Krzysztof'
_publ_section_title
;
 Towards accurate and precise positions of hydrogen atoms bonded to heavy
 metal atoms.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3652
_journal_page_last               3655
_journal_paper_doi               10.1039/d0cc07661a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.47
_chemical_name_systematic
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2021-02-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-07 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_formula_units_Z            2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     1705.0(4)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean (1.60
_diffrn_measured_fraction_theta_full 0.9192
_diffrn_measured_fraction_theta_max 0.9192
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation en phi'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_theta_full        26.0871
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             761.4906
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.2355
_refine_diff_density_min         -0.2435
_refine_diff_density_rms         0.0516
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   1.2298
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     538
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2298
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0341
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc07661a2.cif
_cod_data_source_block           QOSZON_SHADE_cc-pVTZ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128081--7128095.cif.
;
_cod_database_code               7128086
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Fe1 Fe 0.531706(17) 0.83647(2) 0.270687(9) 0.01823(5) Uani 1.000000 .
P1 P 0.35092(3) 0.72597(3) 0.185433(16) 0.01813(7) Uani 1.000000 .
P2 P 0.72506(3) 1.00384(3) 0.322146(16) 0.01804(7) Uani 1.000000 .
O1 O 0.30691(8) 0.79744(9) 0.12206(4) 0.0243(2) Uani 1.000000 .
O2 O 0.37105(8) 0.59217(9) 0.13034(4) 0.02267(19) Uani 1.000000 .
O3 O 0.18570(8) 0.66714(9) 0.20477(4) 0.02333(19) Uani 1.000000 .
O4 O 0.71940(8) 1.12339(9) 0.39185(4) 0.02446(19) Uani 1.000000 .
O5 O 0.84517(8) 0.95261(9) 0.36178(4) 0.02359(19) Uani 1.000000 .
O6 O 0.82083(8) 1.10490(9) 0.27662(4) 0.0248(2) Uani 1.000000 .
O7 O 0.40860(11) 0.81943(13) 0.41024(5) 0.0549(3) Uani 1.000000 .
O8 O 0.67914(10) 0.62708(12) 0.25557(6) 0.0420(3) Uani 1.000000 .
C1 C 0.32791(11) 0.93706(13) 0.13023(6) 0.0193(3) Uani 1.000000 .
C2 C 0.22463(13) 0.99279(15) 0.15923(6) 0.0267(3) Uani 1.000000 .
C3 C 0.23802(15) 1.12925(16) 0.15996(7) 0.0346(3) Uani 1.000000 .
C4 C 0.35460(15) 1.20896(16) 0.13209(8) 0.0356(3) Uani 1.000000 .
C5 C 0.45824(14) 1.15165(15) 0.10383(8) 0.0324(3) Uani 1.000000 .
C6 C 0.44552(13) 1.01512(14) 0.10265(7) 0.0255(3) Uani 1.000000 .
C7 C 0.29357(12) 0.53194(13) 0.05778(6) 0.0215(3) Uani 1.000000 .
C8 C 0.36308(14) 0.56771(15) -0.00204(7) 0.0301(3) Uani 1.000000 .
C9 C 0.28949(16) 0.50523(16) -0.07509(7) 0.0367(3) Uani 1.000000 .
C10 C 0.14826(15) 0.40980(15) -0.08811(7) 0.0352(3) Uani 1.000000 .
C11 C 0.08155(14) 0.37547(16) -0.02749(7) 0.0351(3) Uani 1.000000 .
C12 C 0.15455(13) 0.43580(15) 0.04586(7) 0.0288(3) Uani 1.000000 .
C13 C 0.14875(11) 0.58907(13) 0.25706(6) 0.0210(3) Uani 1.000000 .
C14 C 0.03571(13) 0.60746(16) 0.29578(7) 0.0295(3) Uani 1.000000 .
C15 C -0.01077(14) 0.52850(17) 0.34676(8) 0.0368(4) Uani 1.000000 .
C16 C 0.05549(14) 0.43223(16) 0.35975(7) 0.0344(3) Uani 1.000000 .
C17 C 0.16828(14) 0.41505(15) 0.32054(7) 0.0322(3) Uani 1.000000 .
C18 C 0.21562(13) 0.49265(14) 0.26876(7) 0.0268(3) Uani 1.000000 .
C19 C 0.67153(12) 1.23486(13) 0.38971(6) 0.0211(3) Uani 1.000000 .
C20 C 0.70024(13) 1.33297(14) 0.45792(7) 0.0259(3) Uani 1.000000 .
C21 C 0.65347(14) 1.44761(15) 0.46200(7) 0.0320(3) Uani 1.000000 .
C22 C 0.57923(14) 1.46443(16) 0.39846(8) 0.0333(3) Uani 1.000000 .
C23 C 0.55275(13) 1.36630(15) 0.33067(7) 0.0295(3) Uani 1.000000 .
C24 C 0.59882(12) 1.25066(14) 0.32554(7) 0.0256(3) Uani 1.000000 .
C25 C 0.98961(12) 1.03518(13) 0.39221(7) 0.0228(3) Uani 1.000000 .
C26 C 1.10012(13) 1.01506(16) 0.35262(8) 0.0342(3) Uani 1.000000 .
C27 C 1.24539(15) 1.08605(18) 0.38441(10) 0.0454(4) Uani 1.000000 .
C28 C 1.27977(14) 1.17618(17) 0.45509(9) 0.0437(4) Uani 1.000000 .
C29 C 1.16702(15) 1.19605(15) 0.49417(8) 0.0370(4) Uani 1.000000 .
C30 C 1.02059(13) 1.12564(14) 0.46280(7) 0.0284(3) Uani 1.000000 .
C31 C 0.82794(11) 1.08520(13) 0.20074(6) 0.0201(3) Uani 1.000000 .
C32 C 0.83584(12) 0.96257(14) 0.15669(7) 0.0240(3) Uani 1.000000 .
C33 C 0.84598(13) 0.95281(16) 0.08094(7) 0.0303(3) Uani 1.000000 .
C34 C 0.85008(13) 1.06361(16) 0.04957(7) 0.0316(3) Uani 1.000000 .
C35 C 0.84392(13) 1.18613(16) 0.09487(7) 0.0296(3) Uani 1.000000 .
C36 C 0.83345(12) 1.19767(15) 0.17072(7) 0.0248(3) Uani 1.000000 .
C37 C 0.45607(13) 0.82293(15) 0.35554(7) 0.0310(3) Uani 1.000000 .
C38 C 0.61915(13) 0.70735(15) 0.26261(7) 0.0262(3) Uani 1.000000 .
H1 H 0.4659(14) 0.9511(16) 0.2682(8) 0.033971 Uani 1.000000 .
H2 H 0.5852(14) 0.8717(16) 0.2016(7) 0.033297 Uani 1.000000 .
H3 H 0.1358(15) 0.9311(16) 0.1793(8) 0.040338 Uani 1.000000 .
H4 H 0.1578(16) 1.1739(18) 0.1833(9) 0.047907 Uani 1.000000 .
H5 H 0.3635(16) 1.3132(18) 0.1284(9) 0.048835 Uani 1.000000 .
H6 H 0.5497(16) 1.2144(17) 0.0810(8) 0.043568 Uani 1.000000 .
H7 H 0.5240(15) 0.9692(17) 0.0788(8) 0.037386 Uani 1.000000 .
H8 H 0.4757(15) 0.6452(17) 0.0102(8) 0.040975 Uani 1.000000 .
H9 H 0.3418(17) 0.5319(19) -0.1230(8) 0.053215 Uani 1.000000 .
H10 H 0.0906(16) 0.3647(19) -0.1451(8) 0.057070 Uani 1.000000 .
H11 H -0.0301(16) 0.2982(18) -0.0381(9) 0.050490 Uani 1.000000 .
H12 H 0.1100(15) 0.4118(16) 0.0929(8) 0.041193 Uani 1.000000 .
H13 H -0.0122(15) 0.6837(18) 0.2849(9) 0.045222 Uani 1.000000 .
H14 H -0.1005(17) 0.5422(19) 0.3778(9) 0.056729 Uani 1.000000 .
H15 H 0.0179(17) 0.3706(19) 0.4014(10) 0.058742 Uani 1.000000 .
H16 H 0.2192(16) 0.3393(18) 0.3277(9) 0.049379 Uani 1.000000 .
H17 H 0.2998(15) 0.4761(17) 0.2367(8) 0.039012 Uani 1.000000 .
H18 H 0.7581(16) 1.3149(18) 0.5060(8) 0.046605 Uani 1.000000 .
H19 H 0.6773(17) 1.5247(19) 0.5146(9) 0.054826 Uani 1.000000 .
H20 H 0.5439(17) 1.5541(19) 0.4021(9) 0.053663 Uani 1.000000 .
H21 H 0.4961(16) 1.3783(17) 0.2809(8) 0.044000 Uani 1.000000 .
H22 H 0.5743(15) 1.1756(16) 0.2713(8) 0.035393 Uani 1.000000 .
H23 H 1.0700(15) 0.9398(18) 0.2990(9) 0.043204 Uani 1.000000 .
H24 H 1.3300(16) 1.0693(18) 0.3535(10) 0.054029 Uani 1.000000 .
H25 H 1.3983(16) 1.2287(19) 0.4815(10) 0.059255 Uani 1.000000 .
H26 H 1.1929(16) 1.2670(19) 0.5503(9) 0.055144 Uani 1.000000 .
H27 H 0.9327(16) 1.1441(18) 0.4923(8) 0.045060 Uani 1.000000 .
H28 H 0.8335(15) 0.8761(17) 0.1806(8) 0.036985 Uani 1.000000 .
H29 H 0.8511(16) 0.8557(19) 0.0460(9) 0.044963 Uani 1.000000 .
H30 H 0.8551(17) 1.0550(18) -0.0104(8) 0.050910 Uani 1.000000 .
H31 H 0.8442(16) 1.2692(18) 0.0699(8) 0.047188 Uani 1.000000 .
H32 H 0.8273(15) 1.2921(17) 0.2046(8) 0.039076 Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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 154.357(14) . . ?
C37 Fe1 P1 103.47(4) . . ?
C37 Fe1 P2 96.01(4) . . ?
C38 Fe1 P1 97.48(4) . . ?
C38 Fe1 P2 95.08(4) . . ?
C38 Fe1 C37 100.71(6) . . ?
H1 Fe1 P1 81.0(5) . . ?
H1 Fe1 P2 83.5(5) . . ?
H1 Fe1 C37 87.1(5) . . ?
H1 Fe1 C38 172.2(5) . . ?
H2 Fe1 P1 76.4(5) . . ?
H2 Fe1 P2 81.3(5) . . ?
H2 Fe1 C37 168.9(6) . . ?
H2 Fe1 C38 90.3(6) . . ?
H2 Fe1 H1 81.9(8) . . ?
O1 P1 Fe1 120.13(3) . . ?
O2 P1 Fe1 113.85(3) . . ?
O2 P1 O1 98.11(4) . . ?
O3 P1 Fe1 121.60(3) . . ?
O3 P1 O1 95.83(4) . . ?
O3 P1 O2 103.29(4) . . ?
O4 P2 Fe1 120.23(3) . . ?
O5 P2 Fe1 111.56(3) . . ?
O5 P2 O4 99.03(4) . . ?
O6 P2 Fe1 123.03(3) . . ?
O6 P2 O4 96.62(5) . . ?
O6 P2 O5 102.47(4) . . ?
C1 O1 P1 126.69(7) . . ?
C7 O2 P1 123.52(8) . . ?
C13 O3 P1 124.46(7) . . ?
C19 O4 P2 127.91(7) . . ?
C25 O5 P2 124.97(8) . . ?
C31 O6 P2 130.33(8) . . ?
C2 C1 O1 119.62(10) . . ?
C6 C1 O1 118.74(11) . . ?
C6 C1 C2 121.37(12) . . ?
C3 C2 C1 119.39(12) . . ?
H3 C2 C1 119.9(8) . . ?
H3 C2 C3 120.7(8) . . ?
C4 C3 C2 120.12(13) . . ?
H4 C3 C2 119.6(9) . . ?
H4 C3 C4 120.2(9) . . ?
C5 C4 C3 119.72(14) . . ?
H5 C4 C3 121.6(8) . . ?
H5 C4 C5 118.6(9) . . ?
C6 C5 C4 120.58(12) . . ?
H6 C5 C4 119.7(9) . . ?
H6 C5 C6 119.7(9) . . ?
C5 C6 C1 118.82(12) . . ?
H7 C6 C1 120.5(8) . . ?
H7 C6 C5 120.6(8) . . ?
C8 C7 O2 117.86(10) . . ?
C12 C7 O2 120.62(11) . . ?
C12 C7 C8 121.47(11) . . ?
C9 C8 C7 118.77(12) . . ?
H8 C8 C7 119.0(7) . . ?
H8 C8 C9 122.2(7) . . ?
C10 C9 C8 120.53(13) . . ?
H9 C9 C8 120.1(8) . . ?
H9 C9 C10 119.4(8) . . ?
C11 C10 C9 119.58(12) . . ?
H10 C10 C9 119.8(9) . . ?
H10 C10 C11 120.6(8) . . ?
C12 C11 C10 120.53(12) . . ?
H11 C11 C10 119.4(8) . . ?
H11 C11 C12 120.1(8) . . ?
C11 C12 C7 119.10(12) . . ?
H12 C12 C7 117.6(7) . . ?
H12 C12 C11 123.3(8) . . ?
C14 C13 O3 116.51(11) . . ?
C18 C13 O3 122.75(10) . . ?
C18 C13 C14 120.68(11) . . ?
C15 C14 C13 119.47(13) . . ?
H13 C14 C13 117.8(8) . . ?
H13 C14 C15 122.7(8) . . ?
C16 C15 C14 120.76(13) . . ?
H14 C15 C14 120.1(9) . . ?
H14 C15 C16 119.1(9) . . ?
C17 C16 C15 119.05(12) . . ?
H15 C16 C15 119.9(9) . . ?
H15 C16 C17 121.1(9) . . ?
C18 C17 C16 120.98(13) . . ?
H16 C17 C16 121.0(8) . . ?
H16 C17 C18 118.0(8) . . ?
C17 C18 C13 119.06(12) . . ?
H17 C18 C13 120.1(8) . . ?
H17 C18 C17 120.8(8) . . ?
C20 C19 O4 114.95(10) . . ?
C24 C19 O4 124.02(11) . . ?
C24 C19 C20 121.02(12) . . ?
C21 C20 C19 119.35(11) . . ?
H18 C20 C19 117.5(9) . . ?
H18 C20 C21 123.2(9) . . ?
C22 C21 C20 120.41(13) . . ?
H19 C21 C20 119.4(10) . . ?
H19 C21 C22 120.1(10) . . ?
C23 C22 C21 119.52(14) . . ?
H20 C22 C21 119.8(9) . . ?
H20 C22 C23 120.6(9) . . ?
C24 C23 C22 120.85(12) . . ?
H21 C23 C22 120.4(9) . . ?
H21 C23 C24 118.8(9) . . ?
C23 C24 C19 118.85(12) . . ?
H22 C24 C19 122.9(8) . . ?
H22 C24 C23 118.3(8) . . ?
C26 C25 O5 117.82(11) . . ?
C30 C25 O5 120.42(11) . . ?
C30 C25 C26 121.54(11) . . ?
C27 C26 C25 119.29(14) . . ?
H23 C26 C25 118.5(7) . . ?
H23 C26 C27 122.1(7) . . ?
C28 C27 C26 120.49(15) . . ?
H24 C27 C26 118.7(9) . . ?
H24 C27 C28 120.8(8) . . ?
C29 C28 C27 119.56(12) . . ?
H25 C28 C27 119.7(10) . . ?
H25 C28 C29 120.7(10) . . ?
C30 C29 C28 120.54(14) . . ?
H26 C29 C28 120.2(8) . . ?
H26 C29 C30 119.2(8) . . ?
C29 C30 C25 118.58(13) . . ?
H27 C30 C25 120.8(8) . . ?
H27 C30 C29 120.5(8) . . ?
C32 C31 O6 122.59(11) . . ?
C36 C31 O6 116.10(12) . . ?
C36 C31 C32 121.24(11) . . ?
C33 C32 C31 118.73(13) . . ?
H28 C32 C31 120.9(8) . . ?
H28 C32 C33 120.3(8) . . ?
C34 C33 C32 120.95(14) . . ?
H29 C33 C32 118.8(8) . . ?
H29 C33 C34 120.3(8) . . ?
C35 C34 C33 119.42(12) . . ?
H30 C34 C33 121.0(10) . . ?
H30 C34 C35 119.6(10) . . ?
C36 C35 C34 120.42(13) . . ?
H31 C35 C34 118.7(9) . . ?
H31 C35 C36 120.8(9) . . ?
C35 C36 C31 119.22(14) . . ?
H32 C36 C31 121.3(8) . . ?
H32 C36 C35 119.5(8) . . ?
O7 C37 Fe1 177.46(14) . . ?
O8 C38 Fe1 177.12(11) . . ?
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 2.1014(6) . ?
Fe1 P2 2.1193(6) . ?
Fe1 C37 1.7890(13) . ?
Fe1 C38 1.7793(15) . ?
Fe1 H1 1.520(14) . ?
Fe1 H2 1.485(12) . ?
P1 O1 1.6026(8) . ?
P1 O2 1.6167(10) . ?
P1 O3 1.6244(8) . ?
P2 O4 1.6067(9) . ?
P2 O5 1.5983(8) . ?
P2 O6 1.6064(9) . ?
O1 C1 1.3839(15) . ?
O2 C7 1.3914(14) . ?
O3 C13 1.3882(14) . ?
O4 C19 1.3809(15) . ?
O5 C25 1.3954(13) . ?
O6 C31 1.3769(13) . ?
O7 C37 1.1410(15) . ?
O8 C38 1.1446(16) . ?
C1 C2 1.3844(17) . ?
C1 C6 1.3860(16) . ?
C2 C3 1.389(2) . ?
C2 H3 1.052(14) . ?
C3 C4 1.390(2) . ?
C3 H4 1.089(16) . ?
C4 C5 1.392(2) . ?
C4 H5 1.083(16) . ?
C5 C6 1.3892(19) . ?
C5 H6 1.101(14) . ?
C6 H7 1.085(15) . ?
C7 C8 1.3929(17) . ?
C7 C12 1.3809(17) . ?
C8 C9 1.3898(18) . ?
C8 H8 1.115(14) . ?
C9 C10 1.392(2) . ?
C9 H9 1.094(15) . ?
C10 C11 1.389(2) . ?
C10 H10 1.082(14) . ?
C11 C12 1.3901(18) . ?
C11 H11 1.108(15) . ?
C12 H12 1.041(14) . ?
C13 C14 1.3873(17) . ?
C13 C18 1.3900(18) . ?
C14 C15 1.3896(19) . ?
C14 H13 1.077(16) . ?
C15 C16 1.391(2) . ?
C15 H14 1.102(16) . ?
C16 C17 1.387(2) . ?
C16 H15 1.116(15) . ?
C17 C18 1.3945(18) . ?
C17 H16 1.072(17) . ?
C18 H17 1.074(15) . ?
C19 C20 1.3898(17) . ?
C19 C24 1.3878(16) . ?
C20 C21 1.390(2) . ?
C20 H18 1.086(15) . ?
C21 C22 1.3902(19) . ?
C21 H19 1.078(16) . ?
C22 C23 1.386(2) . ?
C22 H20 1.079(18) . ?
C23 C24 1.394(2) . ?
C23 H21 1.077(14) . ?
C24 H22 1.089(15) . ?
C25 C26 1.3800(18) . ?
C25 C30 1.3846(18) . ?
C26 C27 1.3840(19) . ?
C26 H23 1.079(16) . ?
C27 C28 1.383(2) . ?
C27 H24 1.067(16) . ?
C28 C29 1.393(2) . ?
C28 H25 1.125(14) . ?
C29 C30 1.3907(17) . ?
C29 H26 1.097(16) . ?
C30 H27 1.084(16) . ?
C31 C32 1.3903(19) . ?
C31 C36 1.3879(17) . ?
C32 C33 1.3881(17) . ?
C32 H28 1.079(15) . ?
C33 C34 1.389(2) . ?
C33 H29 1.098(18) . ?
C34 C35 1.392(2) . ?
C34 H30 1.093(14) . ?
C35 C36 1.3885(17) . ?
C35 H31 1.062(16) . ?
C36 H32 1.070(17) . ?
