#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:19 +0300 (Wed, 05 May 2021) $
#$Revision: 264873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128085.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_7128085
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             2021-02-11
_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             761.4302
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.2231
_refine_diff_density_min         -0.2437
_refine_diff_density_rms         0.0501
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   0.9641
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     730
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9641
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0386
_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_anisotropic_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               7128085
_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 0.531705(16) 0.836474(18) 0.270687(8) 0.01838(5) Uani 1.000000 .
P1 P 0.35094(3) 0.72595(3) 0.185422(15) 0.01830(7) Uani 1.000000 .
P2 P 0.72502(3) 1.00381(3) 0.322145(15) 0.01822(7) Uani 1.000000 .
O1 O 0.30690(8) 0.79742(8) 0.12204(4) 0.02459(18) Uani 1.000000 .
O2 O 0.37098(8) 0.59220(9) 0.13040(4) 0.02292(18) Uani 1.000000 .
O3 O 0.18567(8) 0.66713(9) 0.20473(4) 0.02357(18) Uani 1.000000 .
O4 O 0.71935(8) 1.12335(9) 0.39185(4) 0.02467(18) Uani 1.000000 .
O5 O 0.84517(8) 0.95256(9) 0.36178(4) 0.02368(18) Uani 1.000000 .
O6 O 0.82087(8) 1.10486(9) 0.27664(4) 0.02491(19) Uani 1.000000 .
O7 O 0.40860(11) 0.81933(13) 0.41022(5) 0.0553(3) Uani 1.000000 .
O8 O 0.67919(10) 0.62714(11) 0.25560(6) 0.0418(2) Uani 1.000000 .
C1 C 0.32782(11) 0.93697(12) 0.13014(6) 0.0195(2) Uani 1.000000 .
C2 C 0.22448(14) 0.99265(14) 0.15932(6) 0.0271(3) Uani 1.000000 .
C3 C 0.23789(15) 1.12935(16) 0.15993(7) 0.0351(3) Uani 1.000000 .
C4 C 0.35464(15) 1.20911(16) 0.13205(8) 0.0357(3) Uani 1.000000 .
C5 C 0.45840(14) 1.15167(15) 0.10375(8) 0.0328(3) Uani 1.000000 .
C6 C 0.44560(13) 1.01500(14) 0.10271(7) 0.0259(3) Uani 1.000000 .
C7 C 0.29356(12) 0.53194(12) 0.05770(6) 0.0215(2) Uani 1.000000 .
C8 C 0.36318(15) 0.56783(15) -0.00194(7) 0.0306(3) Uani 1.000000 .
C9 C 0.28953(16) 0.50540(15) -0.07509(8) 0.0370(3) Uani 1.000000 .
C10 C 0.14814(15) 0.40976(15) -0.08817(7) 0.0355(3) Uani 1.000000 .
C11 C 0.08154(15) 0.37553(15) -0.02756(7) 0.0354(3) Uani 1.000000 .
C12 C 0.15452(13) 0.43570(14) 0.04596(7) 0.0290(3) Uani 1.000000 .
C13 C 0.14884(11) 0.58916(12) 0.25704(6) 0.0212(2) Uani 1.000000 .
C14 C 0.03544(13) 0.60736(16) 0.29571(7) 0.0299(3) Uani 1.000000 .
C15 C -0.01094(15) 0.52842(16) 0.34675(8) 0.0371(3) Uani 1.000000 .
C16 C 0.05552(14) 0.43229(15) 0.35967(7) 0.0347(3) Uani 1.000000 .
C17 C 0.16845(14) 0.41496(15) 0.32059(7) 0.0322(3) Uani 1.000000 .
C18 C 0.21576(13) 0.49275(14) 0.26871(7) 0.0269(3) Uani 1.000000 .
C19 C 0.67145(11) 1.23482(12) 0.38977(6) 0.0212(2) Uani 1.000000 .
C20 C 0.70016(13) 1.33298(13) 0.45797(7) 0.0261(3) Uani 1.000000 .
C21 C 0.65350(14) 1.44773(15) 0.46206(7) 0.0321(3) Uani 1.000000 .
C22 C 0.57923(14) 1.46459(16) 0.39849(8) 0.0335(3) Uani 1.000000 .
C23 C 0.55262(13) 1.36613(14) 0.33056(8) 0.0300(3) Uani 1.000000 .
C24 C 0.59877(12) 1.25055(14) 0.32546(7) 0.0257(3) Uani 1.000000 .
C25 C 0.98953(12) 1.03522(13) 0.39224(6) 0.0231(3) Uani 1.000000 .
C26 C 1.09992(14) 1.01472(16) 0.35248(8) 0.0342(3) Uani 1.000000 .
C27 C 1.24568(15) 1.08615(18) 0.38425(10) 0.0455(4) Uani 1.000000 .
C28 C 1.27971(15) 1.17633(16) 0.45516(9) 0.0441(4) Uani 1.000000 .
C29 C 1.16710(15) 1.19614(15) 0.49419(9) 0.0374(3) Uani 1.000000 .
C30 C 1.02043(14) 1.12553(14) 0.46286(7) 0.0284(3) Uani 1.000000 .
C31 C 0.82800(11) 1.08534(12) 0.20074(6) 0.0201(2) Uani 1.000000 .
C32 C 0.83573(12) 0.96235(14) 0.15672(6) 0.0243(3) Uani 1.000000 .
C33 C 0.84582(13) 0.95258(17) 0.08082(7) 0.0305(3) Uani 1.000000 .
C34 C 0.85001(13) 1.06360(16) 0.04958(7) 0.0318(3) Uani 1.000000 .
C35 C 0.84398(13) 1.18628(16) 0.09478(7) 0.0294(3) Uani 1.000000 .
C36 C 0.83331(12) 1.19795(15) 0.17085(7) 0.0252(3) Uani 1.000000 .
C37 C 0.45609(13) 0.82300(14) 0.35558(7) 0.0312(3) Uani 1.000000 .
C38 C 0.61927(12) 0.70735(14) 0.26260(6) 0.0263(3) Uani 1.000000 .
H1 H 0.4666(15) 0.9517(16) 0.2687(9) 0.042(4) Uani 1.000000 .
H2 H 0.5854(16) 0.8734(18) 0.2018(7) 0.050(5) Uani 1.000000 .
H3 H 0.1340(18) 0.9283(19) 0.1804(10) 0.061(5) Uani 1.000000 .
H4 H 0.156(2) 1.175(2) 0.1820(11) 0.070(6) Uani 1.000000 .
H5 H 0.3639(18) 1.315(2) 0.1307(12) 0.072(6) Uani 1.000000 .
H6 H 0.5514(18) 1.2153(19) 0.0813(12) 0.070(6) Uani 1.000000 .
H7 H 0.5258(19) 0.970(2) 0.0792(10) 0.059(5) Uani 1.000000 .
H8 H 0.4756(18) 0.6450(19) 0.0108(9) 0.059(5) Uani 1.000000 .
H9 H 0.342(2) 0.530(2) -0.1231(9) 0.077(6) Uani 1.000000 .
H10 H 0.092(2) 0.364(2) -0.1457(8) 0.069(6) Uani 1.000000 .
H11 H -0.0294(19) 0.300(2) -0.0381(10) 0.080(7) Uani 1.000000 .
H12 H 0.1056(17) 0.4078(19) 0.0930(9) 0.058(5) Uani 1.000000 .
H13 H -0.0126(19) 0.684(2) 0.2854(11) 0.064(5) Uani 1.000000 .
H14 H -0.1004(19) 0.540(2) 0.3766(10) 0.066(6) Uani 1.000000 .
H15 H 0.016(2) 0.370(2) 0.4001(11) 0.071(6) Uani 1.000000 .
H16 H 0.2208(19) 0.3385(19) 0.3294(10) 0.059(5) Uani 1.000000 .
H17 H 0.3003(17) 0.4763(19) 0.2357(9) 0.052(5) Uani 1.000000 .
H18 H 0.7607(17) 1.3173(17) 0.5066(8) 0.043(4) Uani 1.000000 .
H19 H 0.676(2) 1.523(2) 0.5157(9) 0.067(6) Uani 1.000000 .
H20 H 0.5445(19) 1.555(2) 0.4027(10) 0.064(5) Uani 1.000000 .
H21 H 0.4942(18) 1.3782(17) 0.2805(9) 0.052(5) Uani 1.000000 .
H22 H 0.5736(18) 1.1746(17) 0.2710(8) 0.050(5) Uani 1.000000 .
H23 H 1.0701(19) 0.940(2) 0.2972(10) 0.063(5) Uani 1.000000 .
H24 H 1.3315(19) 1.070(2) 0.3525(14) 0.092(8) Uani 1.000000 .
H25 H 1.3966(17) 1.230(2) 0.4810(12) 0.076(6) Uani 1.000000 .
H26 H 1.1930(18) 1.2666(19) 0.5507(10) 0.061(5) Uani 1.000000 .
H27 H 0.9330(17) 1.1423(18) 0.4933(8) 0.048(5) Uani 1.000000 .
H28 H 0.8319(17) 0.8721(18) 0.1807(10) 0.051(5) Uani 1.000000 .
H29 H 0.849(2) 0.854(2) 0.0458(9) 0.064(5) Uani 1.000000 .
H30 H 0.8556(18) 1.055(2) -0.0099(8) 0.059(5) Uani 1.000000 .
H31 H 0.8458(19) 1.272(2) 0.0703(10) 0.061(5) Uani 1.000000 .
H32 H 0.8276(17) 1.2950(18) 0.2060(9) 0.047(4) 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)' custom
C 0.00330 0.00160 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)' custom
Fe 0.34630 0.84440 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)' custom
O 0.01060 0.00600 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)' custom
P 0.10230 0.09420 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)' custom
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 154.360(14) . . ?
C37 Fe1 P1 103.49(4) . . ?
C37 Fe1 P2 95.98(4) . . ?
C38 Fe1 P1 97.49(4) . . ?
C38 Fe1 P2 95.05(4) . . ?
C38 Fe1 C37 100.74(6) . . ?
H1 Fe1 P1 81.4(6) . . ?
H1 Fe1 P2 83.2(6) . . ?
H1 Fe1 C37 86.9(6) . . ?
H1 Fe1 C38 172.3(6) . . ?
H2 Fe1 P1 76.6(6) . . ?
H2 Fe1 P2 81.0(6) . . ?
H2 Fe1 C37 168.3(7) . . ?
H2 Fe1 C38 90.8(7) . . ?
H2 Fe1 H1 81.5(9) . . ?
O1 P1 Fe1 120.13(3) . . ?
O2 P1 Fe1 113.88(3) . . ?
O2 P1 O1 98.14(4) . . ?
O3 P1 Fe1 121.61(3) . . ?
O3 P1 O1 95.80(4) . . ?
O3 P1 O2 103.26(4) . . ?
O4 P2 Fe1 120.23(3) . . ?
O5 P2 Fe1 111.55(3) . . ?
O5 P2 O4 99.03(4) . . ?
O6 P2 Fe1 123.05(3) . . ?
O6 P2 O4 96.63(4) . . ?
O6 P2 O5 102.44(4) . . ?
C1 O1 P1 126.74(6) . . ?
C7 O2 P1 123.54(7) . . ?
C13 O3 P1 124.40(6) . . ?
C19 O4 P2 127.95(7) . . ?
C25 O5 P2 124.93(7) . . ?
C31 O6 P2 130.38(7) . . ?
C2 C1 O1 119.56(10) . . ?
C6 C1 O1 118.71(11) . . ?
C6 C1 C2 121.50(12) . . ?
C3 C2 C1 119.26(13) . . ?
H3 C2 C1 119.3(10) . . ?
H3 C2 C3 121.4(10) . . ?
C4 C3 C2 120.14(14) . . ?
H4 C3 C2 120.2(11) . . ?
H4 C3 C4 119.6(11) . . ?
C5 C4 C3 119.72(14) . . ?
H5 C4 C3 120.5(11) . . ?
H5 C4 C5 119.7(11) . . ?
C6 C5 C4 120.53(13) . . ?
H6 C5 C4 119.7(10) . . ?
H6 C5 C6 119.8(10) . . ?
C5 C6 C1 118.84(13) . . ?
H7 C6 C1 121.0(9) . . ?
H7 C6 C5 120.1(9) . . ?
C8 C7 O2 117.83(10) . . ?
C12 C7 O2 120.41(10) . . ?
C12 C7 C8 121.71(11) . . ?
C9 C8 C7 118.70(12) . . ?
H8 C8 C7 118.6(8) . . ?
H8 C8 C9 122.7(8) . . ?
C10 C9 C8 120.53(13) . . ?
H9 C9 C8 120.5(10) . . ?
H9 C9 C10 119.0(10) . . ?
C11 C10 C9 119.52(12) . . ?
H10 C10 C9 119.1(11) . . ?
H10 C10 C11 121.4(11) . . ?
C12 C11 C10 120.67(13) . . ?
H11 C11 C10 119.2(9) . . ?
H11 C11 C12 120.1(9) . . ?
C11 C12 C7 118.86(13) . . ?
H12 C12 C7 119.8(9) . . ?
H12 C12 C11 121.3(9) . . ?
C14 C13 O3 116.51(11) . . ?
C18 C13 O3 122.74(10) . . ?
C18 C13 C14 120.70(11) . . ?
C15 C14 C13 119.47(14) . . ?
H13 C14 C13 118.3(10) . . ?
H13 C14 C15 122.3(10) . . ?
C16 C15 C14 120.68(14) . . ?
H14 C15 C14 120.4(10) . . ?
H14 C15 C16 118.9(10) . . ?
C17 C16 C15 119.28(13) . . ?
H15 C16 C15 119.5(10) . . ?
H15 C16 C17 121.2(10) . . ?
C18 C17 C16 120.80(14) . . ?
H16 C17 C16 120.2(9) . . ?
H16 C17 C18 119.0(9) . . ?
C17 C18 C13 119.08(12) . . ?
H17 C18 C13 119.5(9) . . ?
H17 C18 C17 121.4(9) . . ?
C20 C19 O4 115.02(10) . . ?
C24 C19 O4 123.92(11) . . ?
C24 C19 C20 121.07(12) . . ?
C21 C20 C19 119.39(12) . . ?
H18 C20 C19 118.2(8) . . ?
H18 C20 C21 122.4(8) . . ?
C22 C21 C20 120.40(13) . . ?
H19 C21 C20 118.5(10) . . ?
H19 C21 C22 121.1(10) . . ?
C23 C22 C21 119.48(14) . . ?
H20 C22 C21 119.3(10) . . ?
H20 C22 C23 121.2(10) . . ?
C24 C23 C22 120.86(13) . . ?
H21 C23 C22 120.0(9) . . ?
H21 C23 C24 119.1(9) . . ?
C23 C24 C19 118.80(12) . . ?
H22 C24 C19 122.8(9) . . ?
H22 C24 C23 118.3(9) . . ?
C26 C25 O5 117.62(11) . . ?
C30 C25 O5 120.43(11) . . ?
C30 C25 C26 121.72(11) . . ?
C27 C26 C25 119.18(14) . . ?
H23 C26 C25 119.1(9) . . ?
H23 C26 C27 121.7(9) . . ?
C28 C27 C26 120.28(15) . . ?
H24 C27 C26 118.7(12) . . ?
H24 C27 C28 121.1(12) . . ?
C29 C28 C27 119.73(13) . . ?
H25 C28 C27 119.8(11) . . ?
H25 C28 C29 120.4(11) . . ?
C30 C29 C28 120.57(14) . . ?
H26 C29 C28 120.3(9) . . ?
H26 C29 C30 119.2(9) . . ?
C29 C30 C25 118.52(14) . . ?
H27 C30 C25 121.2(8) . . ?
H27 C30 C29 120.3(8) . . ?
C32 C31 O6 122.41(11) . . ?
C36 C31 O6 116.05(11) . . ?
C36 C31 C32 121.49(11) . . ?
C33 C32 C31 118.60(13) . . ?
H28 C32 C31 121.6(9) . . ?
H28 C32 C33 119.8(9) . . ?
C34 C33 C32 120.86(14) . . ?
H29 C33 C32 118.5(9) . . ?
H29 C33 C34 120.6(9) . . ?
C35 C34 C33 119.64(12) . . ?
H30 C34 C33 120.7(10) . . ?
H30 C34 C35 119.7(10) . . ?
C36 C35 C34 120.37(13) . . ?
H31 C35 C34 119.5(10) . . ?
H31 C35 C36 120.1(10) . . ?
C35 C36 C31 119.03(14) . . ?
H32 C36 C31 121.1(8) . . ?
H32 C36 C35 119.8(8) . . ?
O7 C37 Fe1 177.57(14) . . ?
O8 C38 Fe1 177.19(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 2.1190(6) . ?
Fe1 C37 1.7895(13) . ?
Fe1 C38 1.7802(14) . ?
Fe1 H1 1.520(13) . ?
Fe1 H2 1.487(12) . ?
P1 O1 1.6029(8) . ?
P1 O2 1.6153(9) . ?
P1 O3 1.6248(8) . ?
P2 O4 1.6067(9) . ?
P2 O5 1.5989(8) . ?
P2 O6 1.6064(8) . ?
O1 C1 1.3834(14) . ?
O2 C7 1.3934(13) . ?
O3 C13 1.3875(13) . ?
O4 C19 1.3807(15) . ?
O5 C25 1.3950(13) . ?
O6 C31 1.3773(13) . ?
O7 C37 1.1403(15) . ?
O8 C38 1.1435(16) . ?
C1 C2 1.3858(17) . ?
C1 C6 1.3855(16) . ?
C2 C3 1.392(2) . ?
C2 H3 1.085(17) . ?
C3 C4 1.391(2) . ?
C3 H4 1.104(18) . ?
C4 C5 1.394(2) . ?
C4 H5 1.089(18) . ?
C5 C6 1.3910(19) . ?
C5 H6 1.112(16) . ?
C6 H7 1.091(17) . ?
C7 C8 1.3910(17) . ?
C7 C12 1.3816(17) . ?
C8 C9 1.3914(18) . ?
C8 H8 1.111(15) . ?
C9 C10 1.394(2) . ?
C9 H9 1.091(18) . ?
C10 C11 1.388(2) . ?
C10 H10 1.085(14) . ?
C11 C12 1.3925(18) . ?
C11 H11 1.095(17) . ?
C12 H12 1.070(16) . ?
C13 C14 1.3893(17) . ?
C13 C18 1.3900(17) . ?
C14 C15 1.3902(19) . ?
C14 H13 1.077(18) . ?
C15 C16 1.391(2) . ?
C15 H14 1.082(17) . ?
C16 C17 1.387(2) . ?
C16 H15 1.104(17) . ?
C17 C18 1.3972(18) . ?
C17 H16 1.097(16) . ?
C18 H17 1.087(15) . ?
C19 C20 1.3898(17) . ?
C19 C24 1.3897(16) . ?
C20 C21 1.390(2) . ?
C20 H18 1.095(14) . ?
C21 C22 1.3909(19) . ?
C21 H19 1.082(17) . ?
C22 C23 1.390(2) . ?
C22 H20 1.087(18) . ?
C23 C24 1.3940(19) . ?
C23 H21 1.089(14) . ?
C24 H22 1.096(15) . ?
C25 C26 1.3818(18) . ?
C25 C30 1.3845(18) . ?
C26 C27 1.3885(19) . ?
C26 H23 1.097(18) . ?
C27 C28 1.386(2) . ?
C27 H24 1.08(2) . ?
C28 C29 1.391(2) . ?
C28 H25 1.111(16) . ?
C29 C30 1.3927(18) . ?
C29 H26 1.100(17) . ?
C30 H27 1.085(16) . ?
C31 C32 1.3925(18) . ?
C31 C36 1.3882(17) . ?
C32 C33 1.3908(17) . ?
C32 H28 1.113(16) . ?
C33 C34 1.390(2) . ?
C33 H29 1.100(18) . ?
C34 C35 1.392(2) . ?
C34 H30 1.086(15) . ?
C35 C36 1.3929(17) . ?
C35 H31 1.077(16) . ?
C36 H32 1.100(17) . ?
