#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:19 +0300 (Wed, 05 May 2021) $
#$Revision: 264873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128088.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_7128088
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             2020-07-23
_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         0.2568
_refine_diff_density_min         -0.2426
_refine_diff_density_rms         0.0511
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   1.2082
_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      1.2082
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.0009
_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          0.0318
_refine_ls_wR_factor_ref         0.0329
_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-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               7128088
_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 0.531708(17) 0.836478(19) 0.270690(9) 0.01830(5) Uani 1.000000 .
P1 P 0.35088(3) 0.72593(3) 0.185408(16) 0.01826(7) Uani 1.000000 .
P2 P 0.72506(3) 1.00385(3) 0.322159(15) 0.01817(7) Uani 1.000000 .
O1 O 0.30686(8) 0.79747(9) 0.12208(4) 0.0243(2) Uani 1.000000 .
O2 O 0.37103(8) 0.59221(9) 0.13037(4) 0.02272(19) Uani 1.000000 .
O3 O 0.18574(8) 0.66709(9) 0.20477(4) 0.02337(19) Uani 1.000000 .
O4 O 0.71938(8) 1.12339(9) 0.39183(4) 0.02452(19) Uani 1.000000 .
O5 O 0.84512(8) 0.95260(9) 0.36178(4) 0.02356(19) Uani 1.000000 .
O6 O 0.82076(8) 1.10484(9) 0.27664(4) 0.0247(2) Uani 1.000000 .
O7 O 0.40862(11) 0.81948(14) 0.41023(5) 0.0550(3) Uani 1.000000 .
O8 O 0.67913(10) 0.62716(12) 0.25558(6) 0.0417(3) Uani 1.000000 .
C1 C 0.32788(11) 0.93705(13) 0.13017(6) 0.0189(3) Uani 1.000000 .
C2 C 0.22454(14) 0.99274(15) 0.15929(7) 0.0264(3) Uani 1.000000 .
C3 C 0.23786(16) 1.12935(17) 0.15997(8) 0.0344(3) Uani 1.000000 .
C4 C 0.35458(16) 1.20905(17) 0.13205(8) 0.0349(3) Uani 1.000000 .
C5 C 0.45840(15) 1.15170(15) 0.10373(8) 0.0321(3) Uani 1.000000 .
C6 C 0.44553(14) 1.01511(15) 0.10268(7) 0.0253(3) Uani 1.000000 .
C7 C 0.29354(12) 0.53199(13) 0.05775(6) 0.0211(3) Uani 1.000000 .
C8 C 0.36315(15) 0.56779(15) -0.00200(7) 0.0297(3) Uani 1.000000 .
C9 C 0.28958(17) 0.50528(16) -0.07513(8) 0.0363(3) Uani 1.000000 .
C10 C 0.14817(15) 0.40980(16) -0.08819(8) 0.0348(3) Uani 1.000000 .
C11 C 0.08146(16) 0.37541(16) -0.02756(8) 0.0349(3) Uani 1.000000 .
C12 C 0.15449(14) 0.43568(15) 0.04595(8) 0.0284(3) Uani 1.000000 .
C13 C 0.14884(11) 0.58918(13) 0.25706(6) 0.0207(3) Uani 1.000000 .
C14 C 0.03548(13) 0.60741(17) 0.29570(7) 0.0291(3) Uani 1.000000 .
C15 C -0.01074(15) 0.52848(17) 0.34680(8) 0.0365(4) Uani 1.000000 .
C16 C 0.05547(14) 0.43229(16) 0.35969(8) 0.0340(3) Uani 1.000000 .
C17 C 0.16842(14) 0.41487(16) 0.32056(8) 0.0319(3) Uani 1.000000 .
C18 C 0.21574(14) 0.49270(15) 0.26875(7) 0.0264(3) Uani 1.000000 .
C19 C 0.67155(12) 1.23483(13) 0.38972(6) 0.0208(3) Uani 1.000000 .
C20 C 0.70015(13) 1.33306(14) 0.45793(7) 0.0256(3) Uani 1.000000 .
C21 C 0.65348(14) 1.44766(16) 0.46204(8) 0.0317(3) Uani 1.000000 .
C22 C 0.57928(15) 1.46455(17) 0.39849(8) 0.0328(3) Uani 1.000000 .
C23 C 0.55265(14) 1.36626(15) 0.33058(8) 0.0292(3) Uani 1.000000 .
C24 C 0.59882(13) 1.25069(15) 0.32549(7) 0.0252(3) Uani 1.000000 .
C25 C 0.98962(12) 1.03524(13) 0.39218(7) 0.0225(3) Uani 1.000000 .
C26 C 1.10010(14) 1.01502(17) 0.35258(9) 0.0335(3) Uani 1.000000 .
C27 C 1.24558(16) 1.08607(19) 0.38440(10) 0.0448(4) Uani 1.000000 .
C28 C 1.27965(16) 1.17618(17) 0.45515(10) 0.0434(4) Uani 1.000000 .
C29 C 1.16709(15) 1.19608(16) 0.49417(9) 0.0368(4) Uani 1.000000 .
C30 C 1.02051(15) 1.12557(15) 0.46278(7) 0.0280(3) Uani 1.000000 .
C31 C 0.82790(11) 1.08525(13) 0.20073(6) 0.0199(3) Uani 1.000000 .
C32 C 0.83577(13) 0.96253(15) 0.15670(7) 0.0238(3) Uani 1.000000 .
C33 C 0.84597(14) 0.95262(18) 0.08086(7) 0.0300(3) Uani 1.000000 .
C34 C 0.85004(13) 1.06372(17) 0.04964(7) 0.0312(3) Uani 1.000000 .
C35 C 0.84399(13) 1.18616(17) 0.09479(7) 0.0289(3) Uani 1.000000 .
C36 C 0.83336(13) 1.19786(16) 0.17082(7) 0.0245(3) Uani 1.000000 .
C37 C 0.45601(13) 0.82293(15) 0.35562(7) 0.0307(3) Uani 1.000000 .
C38 C 0.61925(13) 0.70730(15) 0.26262(7) 0.0258(3) Uani 1.000000 .
H1 H 0.4653(15) 0.9499(17) 0.2680(9) 0.046(5) Uani 1.000000 .
H2 H 0.5853(16) 0.8713(18) 0.2024(7) 0.053(6) Uani 1.000000 .
H3 H 0.1344(18) 0.930(2) 0.1797(10) 0.064(6) Uani 1.000000 .
H4 H 0.159(2) 1.176(2) 0.1838(11) 0.073(7) Uani 1.000000 .
H5 H 0.3638(17) 1.314(2) 0.1293(12) 0.070(6) Uani 1.000000 .
H6 H 0.5520(17) 1.215(2) 0.0806(12) 0.070(6) Uani 1.000000 .
H7 H 0.5243(18) 0.969(2) 0.0787(10) 0.053(5) Uani 1.000000 .
H8 H 0.4763(17) 0.645(2) 0.0102(9) 0.062(6) Uani 1.000000 .
H9 H 0.341(2) 0.532(2) -0.1235(9) 0.069(6) Uani 1.000000 .
H10 H 0.091(2) 0.366(2) -0.1456(9) 0.076(7) Uani 1.000000 .
H11 H -0.0290(17) 0.298(2) -0.0383(9) 0.076(7) Uani 1.000000 .
H12 H 0.1082(17) 0.411(2) 0.0932(9) 0.056(5) Uani 1.000000 .
H13 H -0.0115(18) 0.685(2) 0.2853(11) 0.060(5) Uani 1.000000 .
H14 H -0.0999(18) 0.543(2) 0.3780(11) 0.067(6) Uani 1.000000 .
H15 H 0.0182(19) 0.370(2) 0.4009(11) 0.069(6) Uani 1.000000 .
H16 H 0.2215(19) 0.338(2) 0.3278(10) 0.059(5) Uani 1.000000 .
H17 H 0.2999(17) 0.475(2) 0.2365(9) 0.050(5) Uani 1.000000 .
H18 H 0.7598(16) 1.3161(17) 0.5056(8) 0.041(4) Uani 1.000000 .
H19 H 0.677(2) 1.524(2) 0.5151(9) 0.070(6) Uani 1.000000 .
H20 H 0.5440(18) 1.555(2) 0.4020(10) 0.057(5) Uani 1.000000 .
H21 H 0.4943(17) 1.3782(18) 0.2808(9) 0.053(5) Uani 1.000000 .
H22 H 0.5745(17) 1.1743(18) 0.2715(8) 0.046(5) Uani 1.000000 .
H23 H 1.0718(19) 0.939(2) 0.2985(10) 0.065(6) Uani 1.000000 .
H24 H 1.3307(19) 1.069(2) 0.3535(13) 0.089(8) Uani 1.000000 .
H25 H 1.3975(18) 1.229(2) 0.4813(12) 0.079(7) Uani 1.000000 .
H26 H 1.1917(17) 1.2663(19) 0.5505(10) 0.058(5) Uani 1.000000 .
H27 H 0.9325(16) 1.1437(18) 0.4924(8) 0.044(5) Uani 1.000000 .
H28 H 0.8335(17) 0.8751(19) 0.1804(10) 0.052(5) Uani 1.000000 .
H29 H 0.850(2) 0.854(2) 0.0458(9) 0.058(5) Uani 1.000000 .
H30 H 0.8557(17) 1.056(2) -0.0104(9) 0.054(5) Uani 1.000000 .
H31 H 0.8440(18) 1.271(2) 0.0708(10) 0.059(5) Uani 1.000000 .
H32 H 0.8270(18) 1.2932(19) 0.2053(9) 0.050(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 154.364(14) . . ?
C37 Fe P1 103.47(4) . . ?
C37 Fe P2 96.00(4) . . ?
C38 Fe P1 97.49(4) . . ?
C38 Fe P2 95.06(4) . . ?
C38 Fe C37 100.71(6) . . ?
H1 Fe P1 80.7(6) . . ?
H1 Fe P2 83.9(6) . . ?
H1 Fe C37 87.0(6) . . ?
H1 Fe C38 172.3(6) . . ?
H2 Fe P1 76.6(6) . . ?
H2 Fe P2 81.2(6) . . ?
H2 Fe C37 169.1(7) . . ?
H2 Fe C38 90.1(7) . . ?
H2 Fe H1 82.2(9) . . ?
O1 P1 Fe 120.10(3) . . ?
O2 P1 Fe 113.84(3) . . ?
O2 P1 O1 98.17(4) . . ?
O3 P1 Fe 121.57(3) . . ?
O3 P1 O1 95.85(4) . . ?
O3 P1 O2 103.30(5) . . ?
O4 P2 Fe 120.23(3) . . ?
O5 P2 Fe 111.54(3) . . ?
O5 P2 O4 99.05(4) . . ?
O6 P2 Fe 123.02(3) . . ?
O6 P2 O4 96.62(5) . . ?
O6 P2 O5 102.49(4) . . ?
C1 O1 P1 126.76(7) . . ?
C7 O2 P1 123.49(7) . . ?
C13 O3 P1 124.49(7) . . ?
C19 O4 P2 127.95(7) . . ?
C25 O5 P2 124.93(8) . . ?
C31 O6 P2 130.39(8) . . ?
C2 C1 O1 119.54(10) . . ?
C6 C1 O1 118.78(11) . . ?
C6 C1 C2 121.43(12) . . ?
C3 C2 C1 119.34(13) . . ?
H3 C2 C1 119.9(10) . . ?
H3 C2 C3 120.8(10) . . ?
C4 C3 C2 120.07(14) . . ?
H4 C3 C2 120.5(11) . . ?
H4 C3 C4 119.4(11) . . ?
C5 C4 C3 119.78(15) . . ?
H5 C4 C3 121.3(10) . . ?
H5 C4 C5 118.9(10) . . ?
C6 C5 C4 120.46(14) . . ?
H6 C5 C4 119.9(10) . . ?
H6 C5 C6 119.6(10) . . ?
C5 C6 C1 118.92(13) . . ?
H7 C6 C1 120.6(9) . . ?
H7 C6 C5 120.5(9) . . ?
C8 C7 O2 117.84(10) . . ?
C12 C7 O2 120.49(11) . . ?
C12 C7 C8 121.62(11) . . ?
C9 C8 C7 118.75(13) . . ?
H8 C8 C7 119.2(8) . . ?
H8 C8 C9 122.1(8) . . ?
C10 C9 C8 120.52(14) . . ?
H9 C9 C8 120.5(9) . . ?
H9 C9 C10 119.0(9) . . ?
C11 C10 C9 119.56(12) . . ?
H10 C10 C9 119.2(11) . . ?
H10 C10 C11 121.2(11) . . ?
C12 C11 C10 120.60(13) . . ?
H11 C11 C10 119.2(9) . . ?
H11 C11 C12 120.1(9) . . ?
C11 C12 C7 118.93(13) . . ?
H12 C12 C7 118.4(9) . . ?
H12 C12 C11 122.7(9) . . ?
C14 C13 O3 116.52(11) . . ?
C18 C13 O3 122.71(11) . . ?
C18 C13 C14 120.71(12) . . ?
C15 C14 C13 119.39(14) . . ?
H13 C14 C13 117.8(9) . . ?
H13 C14 C15 122.8(9) . . ?
C16 C15 C14 120.77(14) . . ?
H14 C15 C14 119.8(9) . . ?
H14 C15 C16 119.4(9) . . ?
C17 C16 C15 119.24(13) . . ?
H15 C16 C15 120.1(10) . . ?
H15 C16 C17 120.6(10) . . ?
C18 C17 C16 120.77(14) . . ?
H16 C17 C16 121.6(9) . . ?
H16 C17 C18 117.6(9) . . ?
C17 C18 C13 119.11(13) . . ?
H17 C18 C13 120.5(9) . . ?
H17 C18 C17 120.3(9) . . ?
C20 C19 O4 115.04(10) . . ?
C24 C19 O4 124.01(11) . . ?
C24 C19 C20 120.95(13) . . ?
C21 C20 C19 119.44(12) . . ?
H18 C20 C19 117.4(8) . . ?
H18 C20 C21 123.2(8) . . ?
C22 C21 C20 120.40(14) . . ?
H19 C21 C20 119.1(11) . . ?
H19 C21 C22 120.4(11) . . ?
C23 C22 C21 119.53(15) . . ?
H20 C22 C21 120.0(10) . . ?
H20 C22 C23 120.4(10) . . ?
C24 C23 C22 120.79(13) . . ?
H21 C23 C22 120.1(9) . . ?
H21 C23 C24 119.1(9) . . ?
C23 C24 C19 118.88(13) . . ?
H22 C24 C19 122.0(9) . . ?
H22 C24 C23 119.1(9) . . ?
C26 C25 O5 117.81(12) . . ?
C30 C25 O5 120.36(11) . . ?
C30 C25 C26 121.60(11) . . ?
C27 C26 C25 119.28(15) . . ?
H23 C26 C25 119.5(9) . . ?
H23 C26 C27 121.1(9) . . ?
C28 C27 C26 120.34(16) . . ?
H24 C27 C26 118.7(12) . . ?
H24 C27 C28 121.0(11) . . ?
C29 C28 C27 119.71(13) . . ?
H25 C28 C27 119.5(12) . . ?
H25 C28 C29 120.8(12) . . ?
C30 C29 C28 120.52(15) . . ?
H26 C29 C28 120.9(9) . . ?
H26 C29 C30 118.6(9) . . ?
C29 C30 C25 118.55(14) . . ?
H27 C30 C25 120.9(8) . . ?
H27 C30 C29 120.5(8) . . ?
C32 C31 O6 122.51(11) . . ?
C36 C31 O6 116.05(12) . . ?
C36 C31 C32 121.38(11) . . ?
C33 C32 C31 118.76(14) . . ?
H28 C32 C31 121.3(10) . . ?
H28 C32 C33 119.9(10) . . ?
C34 C33 C32 120.74(15) . . ?
H29 C33 C32 118.6(8) . . ?
H29 C33 C34 120.7(8) . . ?
C35 C34 C33 119.65(13) . . ?
H30 C34 C33 121.2(10) . . ?
H30 C34 C35 119.2(10) . . ?
C36 C35 C34 120.41(14) . . ?
H31 C35 C34 120.0(10) . . ?
H31 C35 C36 119.5(11) . . ?
C35 C36 C31 119.05(15) . . ?
H32 C36 C31 121.1(9) . . ?
H32 C36 C35 119.8(9) . . ?
O7 C37 Fe 177.44(14) . . ?
O8 C38 Fe 177.14(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 2.1194(6) . ?
Fe C37 1.7906(13) . ?
Fe C38 1.7806(15) . ?
Fe H1 1.513(13) . ?
Fe H2 1.469(11) . ?
P1 O1 1.6026(8) . ?
P1 O2 1.6155(10) . ?
P1 O3 1.6240(8) . ?
P2 O4 1.6063(9) . ?
P2 O5 1.5979(8) . ?
P2 O6 1.6056(9) . ?
O1 C1 1.3835(15) . ?
O2 C7 1.3925(14) . ?
O3 C13 1.3870(14) . ?
O4 C19 1.3802(15) . ?
O5 C25 1.3959(13) . ?
O6 C31 1.3774(13) . ?
O7 C37 1.1391(15) . ?
O8 C38 1.1425(16) . ?
C1 C2 1.3854(18) . ?
C1 C6 1.3855(17) . ?
C2 C3 1.391(2) . ?
C2 H3 1.067(17) . ?
C3 C4 1.391(2) . ?
C3 H4 1.095(18) . ?
C4 C5 1.394(2) . ?
C4 H5 1.082(19) . ?
C5 C6 1.390(2) . ?
C5 H6 1.122(15) . ?
C6 H7 1.088(17) . ?
C7 C8 1.3924(17) . ?
C7 C12 1.3819(17) . ?
C8 C9 1.3908(19) . ?
C8 H8 1.119(15) . ?
C9 C10 1.394(2) . ?
C9 H9 1.100(17) . ?
C10 C11 1.390(2) . ?
C10 H10 1.085(14) . ?
C11 C12 1.3927(18) . ?
C11 H11 1.102(16) . ?
C12 H12 1.052(15) . ?
C13 C14 1.3887(18) . ?
C13 C18 1.3906(18) . ?
C14 C15 1.391(2) . ?
C14 H13 1.076(17) . ?
C15 C16 1.390(2) . ?
C15 H14 1.100(17) . ?
C16 C17 1.388(2) . ?
C16 H15 1.110(17) . ?
C17 C18 1.3965(18) . ?
C17 H16 1.096(17) . ?
C18 H17 1.080(15) . ?
C19 C20 1.3904(18) . ?
C19 C24 1.3892(16) . ?
C20 C21 1.389(2) . ?
C20 H18 1.083(15) . ?
C21 C22 1.390(2) . ?
C21 H19 1.081(18) . ?
C22 C23 1.389(2) . ?
C22 H20 1.084(18) . ?
C23 C24 1.394(2) . ?
C23 H21 1.083(14) . ?
C24 H22 1.092(16) . ?
C25 C26 1.3801(19) . ?
C25 C30 1.3843(19) . ?
C26 C27 1.386(2) . ?
C26 H23 1.091(19) . ?
C27 C28 1.384(2) . ?
C27 H24 1.073(19) . ?
C28 C29 1.391(2) . ?
C28 H25 1.118(17) . ?
C29 C30 1.3921(18) . ?
C29 H26 1.096(17) . ?
C30 H27 1.086(16) . ?
C31 C32 1.3908(19) . ?
C31 C36 1.3882(18) . ?
C32 C33 1.3898(18) . ?
C32 H28 1.086(17) . ?
C33 C34 1.390(2) . ?
C33 H29 1.105(19) . ?
C34 C35 1.390(2) . ?
C34 H30 1.097(15) . ?
C35 C36 1.3919(18) . ?
C35 H31 1.070(16) . ?
C36 H32 1.084(18) . ?
