#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:19 +0300 (Wed, 05 May 2021) $
#$Revision: 264873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128082.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_7128082
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             2020-10-12
_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         0.2526
_refine_diff_density_min         -0.2381
_refine_diff_density_rms         0.0512
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   1.2186
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     720
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2186
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0197
_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          0.0321
_refine_ls_wR_factor_ref         0.0332
_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_H1H2isotropic_cc-pVDZ
_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               7128082
_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
Fe Fe 0.531707(17) 0.83646(2) 0.270691(9) 0.01825(5) Uani 1.000000 .
P1 P 0.35087(3) 0.72593(3) 0.185405(16) 0.01825(7) Uani 1.000000 .
P2 P 0.72507(3) 1.00386(3) 0.322158(16) 0.01816(7) Uani 1.000000 .
O1 O 0.30687(8) 0.79747(9) 0.12208(4) 0.0243(2) Uani 1.000000 .
O2 O 0.37105(8) 0.59220(9) 0.13038(4) 0.02269(19) Uani 1.000000 .
O3 O 0.18574(8) 0.66708(9) 0.20478(4) 0.02337(19) Uani 1.000000 .
O4 O 0.71937(9) 1.12339(9) 0.39183(4) 0.0245(2) Uani 1.000000 .
O5 O 0.84512(8) 0.95259(9) 0.36178(4) 0.02351(19) Uani 1.000000 .
O6 O 0.82077(8) 1.10483(9) 0.27663(4) 0.0247(2) Uani 1.000000 .
O7 O 0.40861(11) 0.81945(14) 0.41025(5) 0.0550(3) Uani 1.000000 .
O8 O 0.67914(10) 0.62717(12) 0.25557(6) 0.0418(3) Uani 1.000000 .
C1 C 0.32786(12) 0.93706(13) 0.13019(6) 0.0189(3) Uani 1.000000 .
C2 C 0.22454(14) 0.99275(16) 0.15929(7) 0.0264(3) Uani 1.000000 .
C3 C 0.23781(16) 1.12935(17) 0.15998(8) 0.0344(3) Uani 1.000000 .
C4 C 0.35461(16) 1.20906(17) 0.13206(8) 0.0349(3) Uani 1.000000 .
C5 C 0.45838(15) 1.15169(15) 0.10374(8) 0.0320(3) Uani 1.000000 .
C6 C 0.44557(14) 1.01511(15) 0.10266(7) 0.0253(3) Uani 1.000000 .
C7 C 0.29353(12) 0.53200(13) 0.05775(6) 0.0211(3) Uani 1.000000 .
C8 C 0.36316(15) 0.56776(15) -0.00200(7) 0.0297(3) Uani 1.000000 .
C9 C 0.28958(17) 0.50527(16) -0.07513(8) 0.0364(4) Uani 1.000000 .
C10 C 0.14816(16) 0.40981(16) -0.08817(8) 0.0348(3) Uani 1.000000 .
C11 C 0.08145(16) 0.37541(16) -0.02755(8) 0.0347(3) Uani 1.000000 .
C12 C 0.15448(14) 0.43566(15) 0.04596(8) 0.0283(3) Uani 1.000000 .
C13 C 0.14882(11) 0.58920(13) 0.25707(6) 0.0207(3) Uani 1.000000 .
C14 C 0.03550(14) 0.60743(17) 0.29569(8) 0.0291(3) Uani 1.000000 .
C15 C -0.01076(15) 0.52851(17) 0.34680(8) 0.0365(4) Uani 1.000000 .
C16 C 0.05544(15) 0.43230(16) 0.35970(8) 0.0340(3) Uani 1.000000 .
C17 C 0.16842(14) 0.41483(16) 0.32056(8) 0.0318(3) Uani 1.000000 .
C18 C 0.21574(14) 0.49271(15) 0.26875(7) 0.0264(3) Uani 1.000000 .
C19 C 0.67155(12) 1.23484(13) 0.38973(6) 0.0208(3) Uani 1.000000 .
C20 C 0.70016(13) 1.33307(14) 0.45792(7) 0.0255(3) Uani 1.000000 .
C21 C 0.65348(14) 1.44768(16) 0.46204(8) 0.0316(3) Uani 1.000000 .
C22 C 0.57930(15) 1.46456(17) 0.39849(8) 0.0328(3) Uani 1.000000 .
C23 C 0.55266(14) 1.36627(15) 0.33059(8) 0.0291(3) Uani 1.000000 .
C24 C 0.59882(13) 1.25067(15) 0.32552(7) 0.0251(3) Uani 1.000000 .
C25 C 0.98963(12) 1.03526(13) 0.39219(7) 0.0225(3) Uani 1.000000 .
C26 C 1.10010(14) 1.01500(18) 0.35257(9) 0.0335(3) Uani 1.000000 .
C27 C 1.24558(16) 1.08606(19) 0.38440(10) 0.0448(4) Uani 1.000000 .
C28 C 1.27966(16) 1.17619(17) 0.45513(10) 0.0434(4) Uani 1.000000 .
C29 C 1.16708(15) 1.19606(17) 0.49417(9) 0.0368(4) Uani 1.000000 .
C30 C 1.02055(15) 1.12560(15) 0.46276(7) 0.0280(3) Uani 1.000000 .
C31 C 0.82789(11) 1.08524(13) 0.20072(6) 0.0199(3) Uani 1.000000 .
C32 C 0.83579(13) 0.96255(16) 0.15670(7) 0.0238(3) Uani 1.000000 .
C33 C 0.84597(14) 0.95260(18) 0.08086(7) 0.0300(3) Uani 1.000000 .
C34 C 0.85005(13) 1.06373(17) 0.04964(8) 0.0313(3) Uani 1.000000 .
C35 C 0.84399(13) 1.18617(17) 0.09479(7) 0.0290(3) Uani 1.000000 .
C36 C 0.83334(13) 1.19789(16) 0.17083(7) 0.0245(3) Uani 1.000000 .
C37 C 0.45600(13) 0.82299(15) 0.35560(7) 0.0306(3) Uani 1.000000 .
C38 C 0.61922(13) 0.70732(15) 0.26261(7) 0.0258(3) Uani 1.000000 .
H1 H 0.4657(16) 0.9508(17) 0.2678(8) 0.044(4) Uiso 1.000000 .
H2 H 0.5862(15) 0.8725(17) 0.2019(8) 0.042(4) Uiso 1.000000 .
H3 H 0.1344(18) 0.930(2) 0.1794(10) 0.064(6) Uani 1.000000 .
H4 H 0.159(2) 1.177(2) 0.1838(11) 0.072(7) Uani 1.000000 .
H5 H 0.3637(17) 1.314(2) 0.1291(12) 0.070(6) Uani 1.000000 .
H6 H 0.5516(17) 1.216(2) 0.0807(12) 0.070(6) Uani 1.000000 .
H7 H 0.5245(18) 0.968(2) 0.0785(10) 0.052(5) Uani 1.000000 .
H8 H 0.4763(17) 0.645(2) 0.0101(9) 0.061(6) Uani 1.000000 .
H9 H 0.341(2) 0.531(2) -0.1234(9) 0.069(6) Uani 1.000000 .
H10 H 0.091(2) 0.365(2) -0.1456(9) 0.074(6) Uani 1.000000 .
H11 H -0.0290(17) 0.298(2) -0.0385(9) 0.076(7) Uani 1.000000 .
H12 H 0.1084(17) 0.411(2) 0.0932(9) 0.056(5) Uani 1.000000 .
H13 H -0.0118(18) 0.684(2) 0.2853(11) 0.061(6) Uani 1.000000 .
H14 H -0.1005(18) 0.543(2) 0.3780(11) 0.065(6) Uani 1.000000 .
H15 H 0.018(2) 0.370(2) 0.4009(12) 0.070(6) Uani 1.000000 .
H16 H 0.2216(19) 0.338(2) 0.3279(10) 0.057(5) Uani 1.000000 .
H17 H 0.3000(17) 0.475(2) 0.2367(9) 0.050(5) Uani 1.000000 .
H18 H 0.7597(16) 1.3158(17) 0.5057(8) 0.040(4) Uani 1.000000 .
H19 H 0.677(2) 1.524(2) 0.5153(10) 0.070(6) Uani 1.000000 .
H20 H 0.5442(18) 1.555(2) 0.4019(10) 0.056(5) Uani 1.000000 .
H21 H 0.4947(17) 1.3782(18) 0.2808(9) 0.053(5) Uani 1.000000 .
H22 H 0.5747(17) 1.1745(18) 0.2714(8) 0.047(5) Uani 1.000000 .
H23 H 1.0716(19) 0.938(2) 0.2988(10) 0.065(6) Uani 1.000000 .
H24 H 1.3306(19) 1.068(2) 0.3534(13) 0.088(8) Uani 1.000000 .
H25 H 1.3977(18) 1.228(2) 0.4811(12) 0.078(7) Uani 1.000000 .
H26 H 1.1914(17) 1.267(2) 0.5503(10) 0.056(5) Uani 1.000000 .
H27 H 0.9326(17) 1.1432(18) 0.4925(8) 0.044(5) Uani 1.000000 .
H28 H 0.8333(17) 0.8749(19) 0.1803(10) 0.052(5) Uani 1.000000 .
H29 H 0.850(2) 0.854(2) 0.0459(9) 0.059(5) Uani 1.000000 .
H30 H 0.8554(17) 1.056(2) -0.0101(9) 0.055(5) Uani 1.000000 .
H31 H 0.8438(18) 1.271(2) 0.0707(10) 0.058(5) Uani 1.000000 .
H32 H 0.8267(18) 1.2934(19) 0.2054(9) 0.051(5) 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 Fe P1 154.353(14) . . ?
C37 Fe P1 103.47(4) . . ?
C37 Fe P2 96.00(4) . . ?
C38 Fe P1 97.49(4) . . ?
C38 Fe P2 95.07(4) . . ?
C38 Fe C37 100.74(6) . . ?
H1 Fe P1 80.8(6) . . ?
H1 Fe P2 83.6(6) . . ?
H1 Fe C37 87.2(6) . . ?
H1 Fe C38 172.0(6) . . ?
H2 Fe P1 76.8(5) . . ?
H2 Fe P2 80.9(6) . . ?
H2 Fe C37 168.8(6) . . ?
H2 Fe C38 90.3(6) . . ?
H2 Fe H1 81.7(8) . . ?
O1 P1 Fe 120.11(3) . . ?
O2 P1 Fe 113.83(3) . . ?
O2 P1 O1 98.18(4) . . ?
O3 P1 Fe 121.57(3) . . ?
O3 P1 O1 95.86(4) . . ?
O3 P1 O2 103.30(5) . . ?
O4 P2 Fe 120.23(3) . . ?
O5 P2 Fe 111.53(3) . . ?
O5 P2 O4 99.05(4) . . ?
O6 P2 Fe 123.02(3) . . ?
O6 P2 O4 96.63(5) . . ?
O6 P2 O5 102.49(4) . . ?
C1 O1 P1 126.76(7) . . ?
C7 O2 P1 123.47(8) . . ?
C13 O3 P1 124.51(7) . . ?
C19 O4 P2 127.95(7) . . ?
C25 O5 P2 124.91(8) . . ?
C31 O6 P2 130.39(8) . . ?
C2 C1 O1 119.56(10) . . ?
C6 C1 O1 118.74(11) . . ?
C6 C1 C2 121.45(12) . . ?
C3 C2 C1 119.37(13) . . ?
H3 C2 C1 119.7(10) . . ?
H3 C2 C3 120.9(10) . . ?
C4 C3 C2 120.02(14) . . ?
H4 C3 C2 120.8(11) . . ?
H4 C3 C4 119.2(11) . . ?
C5 C4 C3 119.79(15) . . ?
H5 C4 C3 121.2(10) . . ?
H5 C4 C5 118.9(10) . . ?
C6 C5 C4 120.50(14) . . ?
H6 C5 C4 119.7(11) . . ?
H6 C5 C6 119.8(11) . . ?
C5 C6 C1 118.86(13) . . ?
H7 C6 C1 120.3(9) . . ?
H7 C6 C5 120.8(9) . . ?
C8 C7 O2 117.83(10) . . ?
C12 C7 O2 120.49(11) . . ?
C12 C7 C8 121.62(11) . . ?
C9 C8 C7 118.76(13) . . ?
H8 C8 C7 119.2(8) . . ?
H8 C8 C9 122.0(8) . . ?
C10 C9 C8 120.51(14) . . ?
H9 C9 C8 120.7(9) . . ?
H9 C9 C10 118.8(9) . . ?
C11 C10 C9 119.57(13) . . ?
H10 C10 C9 119.2(11) . . ?
H10 C10 C11 121.2(11) . . ?
C12 C11 C10 120.60(13) . . ?
H11 C11 C10 119.0(9) . . ?
H11 C11 C12 120.3(9) . . ?
C11 C12 C7 118.92(13) . . ?
H12 C12 C7 118.3(9) . . ?
H12 C12 C11 122.8(9) . . ?
C14 C13 O3 116.52(11) . . ?
C18 C13 O3 122.70(11) . . ?
C18 C13 C14 120.72(12) . . ?
C15 C14 C13 119.41(14) . . ?
H13 C14 C13 118.0(9) . . ?
H13 C14 C15 122.6(9) . . ?
C16 C15 C14 120.76(14) . . ?
H14 C15 C14 119.9(9) . . ?
H14 C15 C16 119.3(9) . . ?
C17 C16 C15 119.26(13) . . ?
H15 C16 C15 120.1(10) . . ?
H15 C16 C17 120.6(10) . . ?
C18 C17 C16 120.73(14) . . ?
H16 C17 C16 121.6(9) . . ?
H16 C17 C18 117.6(9) . . ?
C17 C18 C13 119.12(13) . . ?
H17 C18 C13 120.7(9) . . ?
H17 C18 C17 120.1(9) . . ?
C20 C19 O4 115.06(10) . . ?
C24 C19 O4 124.00(11) . . ?
C24 C19 C20 120.94(13) . . ?
C21 C20 C19 119.46(12) . . ?
H18 C20 C19 117.3(8) . . ?
H18 C20 C21 123.2(8) . . ?
C22 C21 C20 120.38(14) . . ?
H19 C21 C20 118.9(11) . . ?
H19 C21 C22 120.8(11) . . ?
C23 C22 C21 119.54(15) . . ?
H20 C22 C21 120.0(10) . . ?
H20 C22 C23 120.4(10) . . ?
C24 C23 C22 120.78(13) . . ?
H21 C23 C22 120.2(9) . . ?
H21 C23 C24 119.0(9) . . ?
C23 C24 C19 118.89(13) . . ?
H22 C24 C19 122.2(9) . . ?
H22 C24 C23 118.9(9) . . ?
C26 C25 O5 117.78(12) . . ?
C30 C25 O5 120.40(11) . . ?
C30 C25 C26 121.59(12) . . ?
C27 C26 C25 119.26(15) . . ?
H23 C26 C25 119.4(9) . . ?
H23 C26 C27 121.2(9) . . ?
C28 C27 C26 120.35(16) . . ?
H24 C27 C26 118.6(11) . . ?
H24 C27 C28 121.0(11) . . ?
C29 C28 C27 119.70(13) . . ?
H25 C28 C27 119.1(12) . . ?
H25 C28 C29 121.1(12) . . ?
C30 C29 C28 120.50(15) . . ?
H26 C29 C28 121.0(9) . . ?
H26 C29 C30 118.5(9) . . ?
C29 C30 C25 118.59(14) . . ?
H27 C30 C25 120.8(8) . . ?
H27 C30 C29 120.6(8) . . ?
C32 C31 O6 122.51(11) . . ?
C36 C31 O6 116.04(12) . . ?
C36 C31 C32 121.39(11) . . ?
C33 C32 C31 118.77(14) . . ?
H28 C32 C31 121.4(10) . . ?
H28 C32 C33 119.8(10) . . ?
C34 C33 C32 120.73(15) . . ?
H29 C33 C32 118.4(9) . . ?
H29 C33 C34 120.9(8) . . ?
C35 C34 C33 119.65(13) . . ?
H30 C34 C33 121.0(10) . . ?
H30 C34 C35 119.3(10) . . ?
C36 C35 C34 120.42(14) . . ?
H31 C35 C34 120.0(10) . . ?
H31 C35 C36 119.5(11) . . ?
C35 C36 C31 119.02(15) . . ?
H32 C36 C31 121.2(9) . . ?
H32 C36 C35 119.8(9) . . ?
O7 C37 Fe 177.51(14) . . ?
O8 C38 Fe 177.13(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
Fe P1 2.1020(6) . ?
Fe P2 2.1196(6) . ?
Fe C37 1.7901(13) . ?
Fe C38 1.7799(15) . ?
Fe H1 1.520(16) . ?
Fe H2 1.485(14) . ?
P1 O1 1.6024(8) . ?
P1 O2 1.6157(10) . ?
P1 O3 1.6241(8) . ?
P2 O4 1.6063(10) . ?
P2 O5 1.5981(8) . ?
P2 O6 1.6055(9) . ?
O1 C1 1.3837(15) . ?
O2 C7 1.3925(14) . ?
O3 C13 1.3868(14) . ?
O4 C19 1.3802(16) . ?
O5 C25 1.3960(13) . ?
O6 C31 1.3774(13) . ?
O7 C37 1.1398(15) . ?
O8 C38 1.1430(16) . ?
C1 C2 1.3851(18) . ?
C1 C6 1.3862(17) . ?
C2 C3 1.391(2) . ?
C2 H3 1.066(17) . ?
C3 C4 1.392(2) . ?
C3 H4 1.099(18) . ?
C4 C5 1.394(2) . ?
C4 H5 1.091(19) . ?
C5 C6 1.390(2) . ?
C5 H6 1.120(15) . ?
C6 H7 1.096(17) . ?
C7 C8 1.3924(17) . ?
C7 C12 1.3820(17) . ?
C8 C9 1.3909(19) . ?
C8 H8 1.119(15) . ?
C9 C10 1.394(2) . ?
C9 H9 1.095(18) . ?
C10 C11 1.390(2) . ?
C10 H10 1.084(14) . ?
C11 C12 1.3927(18) . ?
C11 H11 1.101(17) . ?
C12 H12 1.052(15) . ?
C13 C14 1.3882(18) . ?
C13 C18 1.3907(18) . ?
C14 C15 1.391(2) . ?
C14 H13 1.075(18) . ?
C15 C16 1.390(2) . ?
C15 H14 1.104(17) . ?
C16 C17 1.388(2) . ?
C16 H15 1.111(17) . ?
C17 C18 1.3968(18) . ?
C17 H16 1.096(17) . ?
C18 H17 1.080(15) . ?
C19 C20 1.3901(18) . ?
C19 C24 1.3888(16) . ?
C20 C21 1.389(2) . ?
C20 H18 1.086(15) . ?
C21 C22 1.390(2) . ?
C21 H19 1.082(18) . ?
C22 C23 1.388(2) . ?
C22 H20 1.082(18) . ?
C23 C24 1.394(2) . ?
C23 H21 1.082(14) . ?
C24 H22 1.093(16) . ?
C25 C26 1.3803(19) . ?
C25 C30 1.3838(19) . ?
C26 C27 1.386(2) . ?
C26 H23 1.088(19) . ?
C27 C28 1.384(2) . ?
C27 H24 1.07(2) . ?
C28 C29 1.391(2) . ?
C28 H25 1.118(17) . ?
C29 C30 1.3917(18) . ?
C29 H26 1.095(17) . ?
C30 H27 1.085(16) . ?
C31 C32 1.391(2) . ?
C31 C36 1.3885(18) . ?
C32 C33 1.3897(18) . ?
C32 H28 1.087(18) . ?
C33 C34 1.391(2) . ?
C33 H29 1.107(19) . ?
C34 C35 1.390(2) . ?
C34 H30 1.091(16) . ?
C35 C36 1.3921(18) . ?
C35 H31 1.073(16) . ?
C36 H32 1.086(18) . ?
