#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:19 +0300 (Wed, 05 May 2021) $
#$Revision: 264873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128084.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_7128084
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
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_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         0.2544
_refine_diff_density_min         -0.2364
_refine_diff_density_rms         0.0520
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   1.2567
_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      1.2567
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.0001
_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          0.0338
_refine_ls_wR_factor_ref         0.0348
_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-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               7128084
_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 0.531709(17) 0.83647(2) 0.270690(9) 0.01820(5) Uani 1.000000 .
P1 P 0.35088(3) 0.72594(3) 0.185410(16) 0.01816(7) Uani 1.000000 .
P2 P 0.72508(3) 1.00387(3) 0.322158(16) 0.01808(7) Uani 1.000000 .
O1 O 0.30691(8) 0.79748(9) 0.12208(4) 0.0242(2) Uani 1.000000 .
O2 O 0.37104(8) 0.59221(9) 0.13035(4) 0.02253(19) Uani 1.000000 .
O3 O 0.18572(8) 0.66711(9) 0.20478(4) 0.0232(2) Uani 1.000000 .
O4 O 0.71939(9) 1.12338(9) 0.39182(4) 0.0244(2) Uani 1.000000 .
O5 O 0.84513(8) 0.95261(9) 0.36177(4) 0.0234(2) Uani 1.000000 .
O6 O 0.82079(8) 1.10486(9) 0.27663(4) 0.0247(2) Uani 1.000000 .
O7 O 0.40861(11) 0.81943(14) 0.41023(5) 0.0548(3) Uani 1.000000 .
O8 O 0.67911(10) 0.62712(12) 0.25556(6) 0.0418(3) Uani 1.000000 .
C1 C 0.32789(12) 0.93705(13) 0.13022(6) 0.0189(3) Uani 1.000000 .
C2 C 0.22459(13) 0.99278(15) 0.15923(7) 0.0262(3) Uani 1.000000 .
C3 C 0.23809(15) 1.12924(17) 0.15995(8) 0.0341(3) Uani 1.000000 .
C4 C 0.35462(15) 1.20896(16) 0.13210(8) 0.0351(3) Uani 1.000000 .
C5 C 0.45823(14) 1.15165(15) 0.10383(8) 0.0320(3) Uani 1.000000 .
C6 C 0.44550(13) 1.01514(15) 0.10265(7) 0.0251(3) Uani 1.000000 .
C7 C 0.29359(12) 0.53198(13) 0.05778(6) 0.0211(3) Uani 1.000000 .
C8 C 0.36306(14) 0.56770(15) -0.00205(7) 0.0296(3) Uani 1.000000 .
C9 C 0.28949(16) 0.50521(16) -0.07510(8) 0.0362(4) Uani 1.000000 .
C10 C 0.14831(15) 0.40982(16) -0.08811(8) 0.0346(3) Uani 1.000000 .
C11 C 0.08156(15) 0.37549(16) -0.02752(8) 0.0347(3) Uani 1.000000 .
C12 C 0.15451(13) 0.43578(15) 0.04587(7) 0.0282(3) Uani 1.000000 .
C13 C 0.14878(12) 0.58906(13) 0.25706(6) 0.0206(3) Uani 1.000000 .
C14 C 0.03569(13) 0.60746(16) 0.29578(7) 0.0290(3) Uani 1.000000 .
C15 C -0.01072(15) 0.52850(17) 0.34677(8) 0.0364(4) Uani 1.000000 .
C16 C 0.05546(14) 0.43222(16) 0.35971(8) 0.0338(3) Uani 1.000000 .
C17 C 0.16825(14) 0.41500(16) 0.32054(7) 0.0318(3) Uani 1.000000 .
C18 C 0.21562(13) 0.49265(15) 0.26877(7) 0.0264(3) Uani 1.000000 .
C19 C 0.67155(12) 1.23486(14) 0.38971(6) 0.0208(3) Uani 1.000000 .
C20 C 0.70020(13) 1.33302(14) 0.45791(7) 0.0255(3) Uani 1.000000 .
C21 C 0.65345(14) 1.44757(16) 0.46198(8) 0.0315(3) Uani 1.000000 .
C22 C 0.57926(14) 1.46441(16) 0.39845(8) 0.0328(3) Uani 1.000000 .
C23 C 0.55275(14) 1.36632(15) 0.33067(8) 0.0291(3) Uani 1.000000 .
C24 C 0.59882(13) 1.25071(15) 0.32553(7) 0.0251(3) Uani 1.000000 .
C25 C 0.98964(12) 1.03519(14) 0.39220(7) 0.0223(3) Uani 1.000000 .
C26 C 1.10016(14) 1.01508(17) 0.35263(8) 0.0336(3) Uani 1.000000 .
C27 C 1.24539(15) 1.08608(19) 0.38445(10) 0.0449(4) Uani 1.000000 .
C28 C 1.27969(15) 1.17616(17) 0.45510(10) 0.0431(4) Uani 1.000000 .
C29 C 1.16709(15) 1.19608(16) 0.49417(8) 0.0365(4) Uani 1.000000 .
C30 C 1.02055(14) 1.12562(15) 0.46278(7) 0.0280(3) Uani 1.000000 .
C31 C 0.82789(11) 1.08519(14) 0.20074(6) 0.0198(3) Uani 1.000000 .
C32 C 0.83582(12) 0.96257(15) 0.15667(7) 0.0237(3) Uani 1.000000 .
C33 C 0.84600(14) 0.95281(17) 0.08093(7) 0.0299(3) Uani 1.000000 .
C34 C 0.85008(13) 1.06364(17) 0.04960(7) 0.0311(3) Uani 1.000000 .
C35 C 0.84391(13) 1.18610(16) 0.09485(7) 0.0290(3) Uani 1.000000 .
C36 C 0.83347(12) 1.19768(15) 0.17072(7) 0.0243(3) Uani 1.000000 .
C37 C 0.45601(13) 0.82291(15) 0.35560(7) 0.0304(3) Uani 1.000000 .
C38 C 0.61921(13) 0.70727(15) 0.26261(7) 0.0257(3) Uani 1.000000 .
H1 H 0.4662(15) 0.9512(16) 0.2685(8) 0.033909 Uani 1.000000 .
H2 H 0.5854(14) 0.8717(16) 0.2019(7) 0.033295 Uani 1.000000 .
H3 H 0.1357(15) 0.9308(17) 0.1797(9) 0.039956 Uani 1.000000 .
H4 H 0.1586(17) 1.1736(19) 0.1833(10) 0.047130 Uani 1.000000 .
H5 H 0.3638(16) 1.3129(19) 0.1281(10) 0.047979 Uani 1.000000 .
H6 H 0.5496(16) 1.2145(18) 0.0811(9) 0.042992 Uani 1.000000 .
H7 H 0.5243(16) 0.9694(17) 0.0788(8) 0.037179 Uani 1.000000 .
H8 H 0.4754(16) 0.6450(18) 0.0103(8) 0.040725 Uani 1.000000 .
H9 H 0.3417(17) 0.5322(19) -0.1229(9) 0.052581 Uani 1.000000 .
H10 H 0.0906(17) 0.3648(19) -0.1450(9) 0.056157 Uani 1.000000 .
H11 H -0.0297(17) 0.2981(18) -0.0380(9) 0.049600 Uani 1.000000 .
H12 H 0.1100(15) 0.4112(17) 0.0930(8) 0.040706 Uani 1.000000 .
H13 H -0.0114(16) 0.6838(19) 0.2849(9) 0.044612 Uani 1.000000 .
H14 H -0.1003(17) 0.543(2) 0.3778(10) 0.055685 Uani 1.000000 .
H15 H 0.0178(18) 0.371(2) 0.4011(10) 0.057560 Uani 1.000000 .
H16 H 0.2196(17) 0.3392(19) 0.3276(9) 0.048592 Uani 1.000000 .
H17 H 0.2997(15) 0.4758(17) 0.2369(8) 0.038695 Uani 1.000000 .
H18 H 0.7583(17) 1.3153(18) 0.5058(8) 0.046009 Uani 1.000000 .
H19 H 0.6773(18) 1.524(2) 0.5145(9) 0.053719 Uani 1.000000 .
H20 H 0.5441(17) 1.5539(19) 0.4018(10) 0.052469 Uani 1.000000 .
H21 H 0.4964(16) 1.3783(17) 0.2809(9) 0.043274 Uani 1.000000 .
H22 H 0.5744(15) 1.1755(17) 0.2713(8) 0.035143 Uani 1.000000 .
H23 H 1.0706(15) 0.9399(18) 0.2990(9) 0.042915 Uani 1.000000 .
H24 H 1.3297(16) 1.0691(19) 0.3537(10) 0.053292 Uani 1.000000 .
H25 H 1.3978(16) 1.228(2) 0.4814(10) 0.058254 Uani 1.000000 .
H26 H 1.1923(17) 1.2671(19) 0.5503(9) 0.054326 Uani 1.000000 .
H27 H 0.9325(16) 1.1444(18) 0.4922(8) 0.044647 Uani 1.000000 .
H28 H 0.8333(15) 0.8761(17) 0.1805(8) 0.036874 Uani 1.000000 .
H29 H 0.8514(17) 0.8557(19) 0.0461(9) 0.044619 Uani 1.000000 .
H30 H 0.8550(17) 1.0551(19) -0.0104(8) 0.050270 Uani 1.000000 .
H31 H 0.8442(17) 1.2692(18) 0.0700(9) 0.046435 Uani 1.000000 .
H32 H 0.8272(16) 1.2919(18) 0.2046(8) 0.038584 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(15) . . ?
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 81.2(5) . . ?
H1 Fe1 P2 83.4(5) . . ?
H1 Fe1 C37 86.9(5) . . ?
H1 Fe1 C38 172.3(5) . . ?
H2 Fe1 P1 76.5(5) . . ?
H2 Fe1 P2 81.2(5) . . ?
H2 Fe1 C37 169.0(6) . . ?
H2 Fe1 C38 90.2(6) . . ?
H2 Fe1 H1 82.1(8) . . ?
O1 P1 Fe1 120.10(3) . . ?
O2 P1 Fe1 113.85(3) . . ?
O2 P1 O1 98.15(4) . . ?
O3 P1 Fe1 121.57(3) . . ?
O3 P1 O1 95.86(4) . . ?
O3 P1 O2 103.31(5) . . ?
O4 P2 Fe1 120.22(3) . . ?
O5 P2 Fe1 111.53(3) . . ?
O5 P2 O4 99.06(4) . . ?
O6 P2 Fe1 123.02(3) . . ?
O6 P2 O4 96.63(5) . . ?
O6 P2 O5 102.50(4) . . ?
C1 O1 P1 126.74(7) . . ?
C7 O2 P1 123.52(8) . . ?
C13 O3 P1 124.49(7) . . ?
C19 O4 P2 127.95(7) . . ?
C25 O5 P2 124.96(8) . . ?
C31 O6 P2 130.35(8) . . ?
C2 C1 O1 119.61(10) . . ?
C6 C1 O1 118.76(11) . . ?
C6 C1 C2 121.37(12) . . ?
C3 C2 C1 119.34(12) . . ?
H3 C2 C1 119.8(9) . . ?
H3 C2 C3 120.8(9) . . ?
C4 C3 C2 120.18(13) . . ?
H4 C3 C2 119.6(9) . . ?
H4 C3 C4 120.2(9) . . ?
C5 C4 C3 119.70(14) . . ?
H5 C4 C3 121.9(9) . . ?
H5 C4 C5 118.3(9) . . ?
C6 C5 C4 120.58(13) . . ?
H6 C5 C4 119.6(9) . . ?
H6 C5 C6 119.8(9) . . ?
C5 C6 C1 118.84(13) . . ?
H7 C6 C1 120.6(8) . . ?
H7 C6 C5 120.5(8) . . ?
C8 C7 O2 117.89(10) . . ?
C12 C7 O2 120.60(11) . . ?
C12 C7 C8 121.46(11) . . ?
C9 C8 C7 118.79(12) . . ?
H8 C8 C7 118.8(8) . . ?
H8 C8 C9 122.4(8) . . ?
C10 C9 C8 120.53(13) . . ?
H9 C9 C8 120.0(8) . . ?
H9 C9 C10 119.4(8) . . ?
C11 C10 C9 119.60(12) . . ?
H10 C10 C9 119.9(9) . . ?
H10 C10 C11 120.5(9) . . ?
C12 C11 C10 120.54(13) . . ?
H11 C11 C10 119.5(8) . . ?
H11 C11 C12 119.9(8) . . ?
C11 C12 C7 119.06(13) . . ?
H12 C12 C7 117.7(8) . . ?
H12 C12 C11 123.2(8) . . ?
C14 C13 O3 116.50(11) . . ?
C18 C13 O3 122.77(11) . . ?
C18 C13 C14 120.68(12) . . ?
C15 C14 C13 119.44(13) . . ?
H13 C14 C13 117.6(8) . . ?
H13 C14 C15 123.0(8) . . ?
C16 C15 C14 120.77(13) . . ?
H14 C15 C14 119.8(9) . . ?
H14 C15 C16 119.4(9) . . ?
C17 C16 C15 119.08(13) . . ?
H15 C16 C15 119.9(10) . . ?
H15 C16 C17 121.0(10) . . ?
C18 C17 C16 120.95(14) . . ?
H16 C17 C16 121.3(9) . . ?
H16 C17 C18 117.7(9) . . ?
C17 C18 C13 119.08(12) . . ?
H17 C18 C13 120.3(8) . . ?
H17 C18 C17 120.6(8) . . ?
C20 C19 O4 115.01(10) . . ?
C24 C19 O4 124.02(11) . . ?
C24 C19 C20 120.96(13) . . ?
C21 C20 C19 119.38(12) . . ?
H18 C20 C19 117.4(9) . . ?
H18 C20 C21 123.2(9) . . ?
C22 C21 C20 120.41(13) . . ?
H19 C21 C20 119.2(10) . . ?
H19 C21 C22 120.4(10) . . ?
C23 C22 C21 119.53(14) . . ?
H20 C22 C21 120.1(9) . . ?
H20 C22 C23 120.4(9) . . ?
C24 C23 C22 120.85(12) . . ?
H21 C23 C22 120.4(9) . . ?
H21 C23 C24 118.7(9) . . ?
C23 C24 C19 118.86(12) . . ?
H22 C24 C19 122.8(8) . . ?
H22 C24 C23 118.4(8) . . ?
C26 C25 O5 117.84(12) . . ?
C30 C25 O5 120.39(11) . . ?
C30 C25 C26 121.55(11) . . ?
C27 C26 C25 119.27(14) . . ?
H23 C26 C25 118.7(8) . . ?
H23 C26 C27 121.9(8) . . ?
C28 C27 C26 120.49(15) . . ?
H24 C27 C26 118.7(9) . . ?
H24 C27 C28 120.8(9) . . ?
C29 C28 C27 119.62(12) . . ?
H25 C28 C27 119.6(10) . . ?
H25 C28 C29 120.7(10) . . ?
C30 C29 C28 120.50(14) . . ?
H26 C29 C28 120.6(8) . . ?
H26 C29 C30 118.9(9) . . ?
C29 C30 C25 118.56(13) . . ?
H27 C30 C25 120.8(8) . . ?
H27 C30 C29 120.6(8) . . ?
C32 C31 O6 122.60(11) . . ?
C36 C31 O6 116.12(12) . . ?
C36 C31 C32 121.22(11) . . ?
C33 C32 C31 118.75(13) . . ?
H28 C32 C31 120.9(8) . . ?
H28 C32 C33 120.3(9) . . ?
C34 C33 C32 120.92(14) . . ?
H29 C33 C32 118.6(8) . . ?
H29 C33 C34 120.4(8) . . ?
C35 C34 C33 119.46(12) . . ?
H30 C34 C33 121.0(10) . . ?
H30 C34 C35 119.5(10) . . ?
C36 C35 C34 120.42(13) . . ?
H31 C35 C34 118.9(9) . . ?
H31 C35 C36 120.7(9) . . ?
C35 C36 C31 119.21(14) . . ?
H32 C36 C31 121.2(8) . . ?
H32 C36 C35 119.6(8) . . ?
O7 C37 Fe1 177.45(15) . . ?
O8 C38 Fe1 177.11(12) . . ?
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 2.1020(6) . ?
Fe1 P2 2.1197(6) . ?
Fe1 C37 1.7903(13) . ?
Fe1 C38 1.7805(16) . ?
Fe1 H1 1.518(14) . ?
Fe1 H2 1.480(12) . ?
P1 O1 1.6024(8) . ?
P1 O2 1.6159(10) . ?
P1 O3 1.6243(8) . ?
P2 O4 1.6061(10) . ?
P2 O5 1.5979(9) . ?
P2 O6 1.6058(9) . ?
O1 C1 1.3835(15) . ?
O2 C7 1.3915(14) . ?
O3 C13 1.3877(14) . ?
O4 C19 1.3806(16) . ?
O5 C25 1.3959(13) . ?
O6 C31 1.3770(13) . ?
O7 C37 1.1395(15) . ?
O8 C38 1.1428(17) . ?
C1 C2 1.3846(18) . ?
C1 C6 1.3861(16) . ?
C2 C3 1.389(2) . ?
C2 H3 1.057(15) . ?
C3 C4 1.389(2) . ?
C3 H4 1.081(17) . ?
C4 C5 1.392(2) . ?
C4 H5 1.081(17) . ?
C5 C6 1.389(2) . ?
C5 H6 1.100(15) . ?
C6 H7 1.086(16) . ?
C7 C8 1.3928(17) . ?
C7 C12 1.3814(17) . ?
C8 C9 1.3896(19) . ?
C8 H8 1.111(14) . ?
C9 C10 1.392(2) . ?
C9 H9 1.094(16) . ?
C10 C11 1.389(2) . ?
C10 H10 1.080(15) . ?
C11 C12 1.3906(18) . ?
C11 H11 1.106(15) . ?
C12 H12 1.043(15) . ?
C13 C14 1.3878(18) . ?
C13 C18 1.3897(18) . ?
C14 C15 1.390(2) . ?
C14 H13 1.072(17) . ?
C15 C16 1.391(2) . ?
C15 H14 1.101(16) . ?
C16 C17 1.387(2) . ?
C16 H15 1.110(16) . ?
C17 C18 1.3947(18) . ?
C17 H16 1.074(17) . ?
C18 H17 1.072(15) . ?
C19 C20 1.3898(18) . ?
C19 C24 1.3883(16) . ?
C20 C21 1.389(2) . ?
C20 H18 1.083(15) . ?
C21 C22 1.3900(19) . ?
C21 H19 1.074(17) . ?
C22 C23 1.386(2) . ?
C22 H20 1.077(18) . ?
C23 C24 1.394(2) . ?
C23 H21 1.075(15) . ?
C24 H22 1.090(15) . ?
C25 C26 1.3799(18) . ?
C25 C30 1.3844(18) . ?
C26 C27 1.3838(19) . ?
C26 H23 1.079(17) . ?
C27 C28 1.382(2) . ?
C27 H24 1.062(17) . ?
C28 C29 1.392(2) . ?
C28 H25 1.120(14) . ?
C29 C30 1.3916(18) . ?
C29 H26 1.097(17) . ?
C30 H27 1.086(16) . ?
C31 C32 1.3903(19) . ?
C31 C36 1.3881(18) . ?
C32 C33 1.3881(17) . ?
C32 H28 1.077(15) . ?
C33 C34 1.389(2) . ?
C33 H29 1.097(18) . ?
C34 C35 1.391(2) . ?
C34 H30 1.093(14) . ?
C35 C36 1.3888(18) . ?
C35 H31 1.062(16) . ?
C36 H32 1.069(18) . ?
