#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:44:58 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060026.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_7060026
loop_
_publ_author_name
'Song, Li-Cheng'
'Chen, Wei'
'Zhu, Liang'
'Hu, Fu-Qiang'
'Jiang, Kai-Yu'
_publ_section_title
;
 Synthesis, characterization, and some properties of two types of new
 [Fe]-H2ase models containing a 4-phosphatopyridine or a
 4-phosphatoguanosinepyridine moiety
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18496
_journal_page_last               18507
_journal_paper_doi               10.1039/D0NJ04194G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C40 H34 Fe I N O7 P2, C3 H6 O'
_chemical_formula_sum            'C43 H40 Fe I N O8 P2'
_chemical_formula_weight         943.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-17 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.517(3)
_cell_length_b                   18.889(4)
_cell_length_c                   15.309(3)
_cell_measurement_reflns_used    10072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9424
_cell_measurement_theta_min      1.4181
_cell_volume                     4153.0(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49217
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.824
_diffrn_reflns_theta_min         1.922
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.749
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0634P)²+0.1665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8121
_reflns_number_total             9816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04194g2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7060026--7060027.cif.'
_cod_database_code               7060026
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.941
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.33055(2) -0.31548(2) 0.06224(2) 0.03906(11) Uani 1 1 d . . . . .
Fe1 Fe -0.32327(4) -0.18626(2) -0.00658(4) 0.02331(13) Uani 1 1 d . . . . .
P1 P -0.76098(7) -0.20622(6) -0.40034(7) 0.0316(2) Uani 1 1 d . . . . .
P2 P -0.30230(6) -0.07996(5) -0.06208(6) 0.0234(2) Uani 1 1 d . . . . .
O1 O -0.1801(2) -0.15552(16) 0.1768(2) 0.0420(7) Uani 1 1 d . . . . .
O2 O -0.40556(18) -0.13773(14) 0.12082(18) 0.0314(6) Uani 1 1 d . . . . .
O3 O -0.26600(17) -0.23503(13) -0.10450(18) 0.0292(6) Uani 1 1 d . . . . .
O4 O -0.6650(2) -0.24818(15) -0.36061(19) 0.0419(7) Uani 1 1 d . . . . .
O5 O -0.8330(2) -0.26471(16) -0.4007(2) 0.0500(8) Uani 1 1 d . . . . .
O6 O -0.7811(2) -0.20372(15) -0.50861(19) 0.0381(7) Uani 1 1 d . . . . .
O7 O -0.7632(2) -0.13971(15) -0.3539(2) 0.0385(7) Uani 1 1 d . . . . .
N1 N -0.4331(2) -0.21090(15) -0.1199(2) 0.0248(6) Uani 1 1 d . . . . .
C1 C -0.2336(3) -0.1687(2) 0.1022(3) 0.0311(8) Uani 1 1 d . . . . .
C2 C -0.4127(3) -0.15267(18) 0.0405(3) 0.0263(7) Uani 1 1 d . . . . .
C3 C -0.5094(3) -0.1467(2) -0.0376(2) 0.0283(8) Uani 1 1 d . . . . .
H3A H -0.555275 -0.164884 -0.014544 0.034 Uiso 1 1 calc R . . . .
H3B H -0.523379 -0.097219 -0.053560 0.034 Uiso 1 1 calc R . . . .
C4 C -0.5165(3) -0.18658(18) -0.1244(3) 0.0256(7) Uani 1 1 d . . . . .
C5 C -0.5962(3) -0.1979(2) -0.2024(3) 0.0287(8) Uani 1 1 d . . . . .
H5 H -0.653256 -0.180493 -0.205115 0.034 Uiso 1 1 calc R . . . .
C6 C -0.5896(3) -0.2360(2) -0.2770(3) 0.0300(8) Uani 1 1 d . . . . .
C7 C -0.5051(3) -0.2636(2) -0.2716(3) 0.0304(8) Uani 1 1 d . . . . .
H7 H -0.500630 -0.290664 -0.320477 0.036 Uiso 1 1 calc R . . . .
C8 C -0.4281(3) -0.24969(18) -0.1916(2) 0.0257(7) Uani 1 1 d . . . . .
C9 C -0.3326(3) -0.2775(2) -0.1760(3) 0.0339(9) Uani 1 1 d . . . . .
H9A H -0.327335 -0.326543 -0.156064 0.041 Uiso 1 1 calc R . . . .
H9B H -0.321448 -0.274738 -0.234129 0.041 Uiso 1 1 calc R . . . .
C10 C -0.1747(3) -0.2644(3) -0.0765(3) 0.0465(11) Uani 1 1 d . . . . .
H10A H -0.173220 -0.309852 -0.047872 0.070 Uiso 1 1 calc GR . . . .
H10B H -0.130707 -0.233412 -0.031921 0.070 Uiso 1 1 calc GR . . . .
H10C H -0.158677 -0.269751 -0.130902 0.070 Uiso 1 1 calc GR . . . .
C11 C -0.8925(3) -0.2563(2) -0.3497(3) 0.0389(10) Uani 1 1 d . . . . .
C12 C -0.8802(3) -0.3028(3) -0.2758(4) 0.0531(12) Uani 1 1 d . . . . .
H12 H -0.834219 -0.337488 -0.258873 0.064 Uiso 1 1 calc R . . . .
C13 C -0.9411(4) -0.2947(3) -0.2278(4) 0.0673(16) Uani 1 1 d . . . . .
H13 H -0.936163 -0.324870 -0.178150 0.081 Uiso 1 1 calc R . . . .
C14 C -1.0072(4) -0.2429(3) -0.2537(4) 0.0687(17) Uani 1 1 d . . . . .
H14 H -1.045689 -0.237263 -0.220086 0.082 Uiso 1 1 calc R . . . .
C15 C -1.0177(4) -0.1997(3) -0.3274(4) 0.0650(15) Uani 1 1 d . . . . .
H15 H -1.064690 -0.165840 -0.345338 0.078 Uiso 1 1 calc R . . . .
C16 C -0.9592(3) -0.2053(3) -0.3767(4) 0.0525(12) Uani 1 1 d . . . . .
H16 H -0.965345 -0.175090 -0.426704 0.063 Uiso 1 1 calc R . . . .
C17 C -0.7322(3) -0.1542(2) -0.5420(3) 0.0368(9) Uani 1 1 d . . . . .
C18 C -0.7625(3) -0.0845(2) -0.5549(3) 0.0436(10) Uani 1 1 d . . . . .
H18 H -0.812378 -0.070219 -0.539479 0.052 Uiso 1 1 calc R . . . .
C19 C -0.7174(5) -0.0370(3) -0.5909(4) 0.0696(16) Uani 1 1 d . . . . .
H19 H -0.737212 0.009786 -0.601676 0.083 Uiso 1 1 calc R . . . .
C20 C -0.6405(4) -0.0601(3) -0.6115(4) 0.0700(17) Uani 1 1 d . . . . .
H20 H -0.608400 -0.028011 -0.633973 0.084 Uiso 1 1 calc R . . . .
C21 C -0.6130(4) -0.1293(4) -0.5985(4) 0.0683(16) Uani 1 1 d . . . . .
H21 H -0.563840 -0.144497 -0.614379 0.082 Uiso 1 1 calc R . . . .
C22 C -0.6582(3) -0.1767(3) -0.5618(3) 0.0495(12) Uani 1 1 d . . . . .
H22 H -0.638319 -0.223509 -0.550643 0.059 Uiso 1 1 calc R . . . .
C23 C -0.2770(2) -0.00150(18) 0.0140(2) 0.0257(7) Uani 1 1 d . . . . .
C24 C -0.2897(3) -0.00109(19) 0.0998(3) 0.0277(8) Uani 1 1 d . . . . .
H24 H -0.315165 -0.040359 0.117855 0.033 Uiso 1 1 calc R . . . .
C25 C -0.2642(3) 0.0585(2) 0.1583(3) 0.0325(8) Uani 1 1 d . . . . .
H25 H -0.273554 0.059171 0.214819 0.039 Uiso 1 1 calc R . . . .
C26 C -0.2252(3) 0.1161(2) 0.1324(3) 0.0323(8) Uani 1 1 d . . . . .
H26 H -0.205968 0.154886 0.172496 0.039 Uiso 1 1 calc R . . . .
C27 C -0.2144(3) 0.1165(2) 0.0469(3) 0.0353(9) Uani 1 1 d . . . . .
H27 H -0.189774 0.156214 0.028880 0.042 Uiso 1 1 calc R . . . .
C28 C -0.2397(3) 0.0585(2) -0.0117(3) 0.0333(9) Uani 1 1 d . . . . .
H28 H -0.231940 0.059361 -0.069011 0.040 Uiso 1 1 calc R . . . .
C29 C -0.3990(2) -0.05142(18) -0.1682(2) 0.0246(7) Uani 1 1 d . . . . .
C30 C -0.4580(3) 0.0041(2) -0.1649(3) 0.0309(8) Uani 1 1 d . . . . .
H30 H -0.443583 0.030699 -0.110100 0.037 Uiso 1 1 calc R . . . .
C31 C -0.5378(3) 0.0194(2) -0.2433(3) 0.0403(10) Uani 1 1 d . . . . .
H31 H -0.576950 0.055735 -0.240190 0.048 Uiso 1 1 calc R . . . .
C32 C -0.5597(3) -0.0188(2) -0.3258(3) 0.0407(10) Uani 1 1 d . . . . .
H32 H -0.612849 -0.007835 -0.378035 0.049 Uiso 1 1 calc R . . . .
C33 C -0.5021(3) -0.0738(2) -0.3306(3) 0.0351(9) Uani 1 1 d . . . . .
H33 H -0.516436 -0.099548 -0.386068 0.042 Uiso 1 1 calc R . . . .
C34 C -0.4230(3) -0.09000(19) -0.2521(2) 0.0274(8) Uani 1 1 d . . . . .
H34 H -0.385247 -0.127294 -0.255392 0.033 Uiso 1 1 calc R . . . .
C35 C -0.1978(3) -0.07954(19) -0.0920(3) 0.0276(8) Uani 1 1 d . . . . .
C36 C -0.1123(3) -0.0901(2) -0.0182(3) 0.0389(9) Uani 1 1 d . . . . .
H36 H -0.109947 -0.097719 0.042675 0.047 Uiso 1 1 calc R . . . .
C37 C -0.0306(3) -0.0893(3) -0.0354(3) 0.0467(11) Uani 1 1 d . . . . .
H37 H 0.026246 -0.096681 0.014118 0.056 Uiso 1 1 calc R . . . .
C38 C -0.0331(3) -0.0779(3) -0.1241(4) 0.0573(13) Uani 1 1 d . . . . .
H38 H 0.021768 -0.077280 -0.135288 0.069 Uiso 1 1 calc R . . . .
C39 C -0.1162(3) -0.0675(4) -0.1962(4) 0.076(2) Uani 1 1 d . . . . .
H39 H -0.117568 -0.060049 -0.256712 0.092 Uiso 1 1 calc R . . . .
C40 C -0.1990(3) -0.0677(3) -0.1818(3) 0.0517(13) Uani 1 1 d . . . . .
H40 H -0.255153 -0.059997 -0.232041 0.062 Uiso 1 1 calc R . . . .
O8 O -0.0058(3) -0.0882(2) 0.4476(3) 0.0976(15) Uani 1 1 d . . . . .
C41 C -0.0376(4) -0.0123(3) 0.3176(5) 0.0794(18) Uani 1 1 d . . . . .
H41A H -0.076558 -0.029738 0.256471 0.119 Uiso 1 1 calc GR . . . .
H41B H 0.026521 -0.020988 0.327949 0.119 Uiso 1 1 calc GR . . . .
H41C H -0.047302 0.037719 0.320666 0.119 Uiso 1 1 calc GR . . . .
C42 C -0.0613(4) -0.0490(3) 0.3913(4) 0.0631(15) Uani 1 1 d . . . . .
C43 C -0.1567(4) -0.0378(3) 0.3897(4) 0.0683(16) Uani 1 1 d . . . . .
H43A H -0.161172 -0.058107 0.445307 0.102 Uiso 1 1 calc GR . . . .
H43B H -0.201236 -0.059975 0.334704 0.102 Uiso 1 1 calc GR . . . .
H43C H -0.169371 0.012074 0.388042 0.102 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 I1 174.31(3) . . ?
O3 Fe1 I1 88.55(7) . . ?
O3 Fe1 P2 87.89(7) . . ?
N1 Fe1 I1 88.83(8) . . ?
N1 Fe1 P2 94.53(9) . . ?
N1 Fe1 O3 75.01(11) . . ?
C1 Fe1 I1 86.26(12) . . ?
C1 Fe1 P2 90.80(13) . . ?
C1 Fe1 O3 110.16(14) . . ?
C1 Fe1 N1 172.76(15) . . ?
C1 Fe1 C2 90.45(17) . . ?
C2 Fe1 I1 90.55(11) . . ?
C2 Fe1 P2 94.35(11) . . ?
C2 Fe1 O3 159.26(13) . . ?
C2 Fe1 N1 84.26(14) . . ?
O5 P1 O4 102.29(18) . . ?
O6 P1 O4 101.66(16) . . ?
O6 P1 O5 99.27(18) . . ?
O7 P1 O4 115.90(16) . . ?
O7 P1 O5 117.54(17) . . ?
O7 P1 O6 117.41(17) . . ?
C23 P2 Fe1 120.54(12) . . ?
C23 P2 C35 99.04(16) . . ?
C29 P2 Fe1 114.30(11) . . ?
C29 P2 C23 103.44(16) . . ?
C29 P2 C35 106.36(16) . . ?
C35 P2 Fe1 111.33(12) . . ?
C9 O3 Fe1 113.1(2) . . ?
C10 O3 Fe1 124.5(2) . . ?
C10 O3 C9 111.0(3) . . ?
C6 O4 P1 127.6(2) . . ?
C11 O5 P1 121.8(3) . . ?
C17 O6 P1 118.9(2) . . ?
C4 N1 Fe1 117.2(2) . . ?
C8 N1 Fe1 123.2(2) . . ?
C8 N1 C4 119.6(3) . . ?
O1 C1 Fe1 174.2(4) . . ?
O2 C2 Fe1 131.1(3) . . ?
O2 C2 C3 117.2(3) . . ?
C3 C2 Fe1 111.7(2) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.3(3) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N1 C4 C3 112.2(3) . . ?
N1 C4 C5 121.5(3) . . ?
C5 C4 C3 126.3(3) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.3(3) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 O4 123.1(3) . . ?
C7 C6 O4 116.2(3) . . ?
C7 C6 C5 120.7(3) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 H7 121.2 . . ?
N1 C8 C7 122.1(3) . . ?
N1 C8 C9 114.7(3) . . ?
C7 C8 C9 123.1(3) . . ?
O3 C9 C8 108.0(3) . . ?
O3 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 O5 117.3(4) . . ?
C16 C11 O5 119.2(4) . . ?
C16 C11 C12 123.5(4) . . ?
C11 C12 H12 121.8 . . ?
C11 C12 C13 116.4(5) . . ?
C13 C12 H12 121.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 117.9(5) . . ?
C11 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C18 C17 O6 118.6(4) . . ?
C22 C17 O6 119.1(4) . . ?
C22 C17 C18 122.3(4) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(5) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 119.2(5) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 P2 121.9(3) . . ?
C28 C23 P2 119.3(3) . . ?
C28 C23 C24 118.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 P2 121.0(3) . . ?
C34 C29 P2 120.4(3) . . ?
C34 C29 C30 118.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C36 C35 P2 117.1(3) . . ?
C40 C35 P2 124.3(3) . . ?
C40 C35 C36 118.6(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(5) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 H40 120.2 . . ?
C39 C40 C35 119.6(4) . . ?
C39 C40 H40 120.2 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
O8 C42 C41 120.7(6) . . ?
O8 C42 C43 122.3(6) . . ?
C41 C42 C43 116.9(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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
I1 Fe1 2.6779(7) . ?
Fe1 P2 2.2514(11) . ?
Fe1 O3 2.212(2) . ?
Fe1 N1 1.973(3) . ?
Fe1 C1 1.751(4) . ?
Fe1 C2 1.898(4) . ?
P1 O4 1.590(3) . ?
P1 O5 1.570(3) . ?
P1 O6 1.567(3) . ?
P1 O7 1.450(3) . ?
P2 C23 1.833(4) . ?
P2 C29 1.826(4) . ?
P2 C35 1.844(4) . ?
O1 C1 1.156(5) . ?
O2 C2 1.226(4) . ?
O3 C9 1.432(4) . ?
O3 C10 1.428(5) . ?
O4 C6 1.388(4) . ?
O5 C11 1.427(5) . ?
O6 C17 1.416(5) . ?
N1 C4 1.350(5) . ?
N1 C8 1.346(4) . ?
C2 C3 1.528(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.494(5) . ?
C4 C5 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 C7 1.384(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(5) . ?
C8 C9 1.504(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.386(6) . ?
C11 C16 1.359(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.407(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.353(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(6) . ?
C17 C22 1.361(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.412(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.401(5) . ?
C23 C28 1.395(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(5) . ?
C29 C34 1.400(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(6) . ?
C35 C40 1.386(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.362(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.357(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(6) . ?
C40 H40 0.9300 . ?
O8 C42 1.212(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.486(8) . ?
C42 C43 1.486(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 Fe1 C2 O2 75.4(3) . . . . ?
I1 Fe1 C2 C3 -102.2(2) . . . . ?
Fe1 P2 C23 C24 -14.2(4) . . . . ?
Fe1 P2 C23 C28 162.6(3) . . . . ?
Fe1 P2 C29 C30 108.7(3) . . . . ?
Fe1 P2 C29 C34 -63.3(3) . . . . ?
Fe1 P2 C35 C36 -63.5(3) . . . . ?
Fe1 P2 C35 C40 118.2(4) . . . . ?
Fe1 O3 C9 C8 26.4(4) . . . . ?
Fe1 N1 C4 C3 -2.4(4) . . . . ?
Fe1 N1 C4 C5 176.7(3) . . . . ?
Fe1 N1 C8 C7 -177.1(3) . . . . ?
Fe1 N1 C8 C9 4.1(4) . . . . ?
Fe1 C2 C3 C4 15.8(4) . . . . ?
P1 O4 C6 C5 19.0(6) . . . . ?
P1 O4 C6 C7 -160.4(3) . . . . ?
P1 O5 C11 C12 -115.3(4) . . . . ?
P1 O5 C11 C16 66.4(5) . . . . ?
P1 O6 C17 C18 -80.2(4) . . . . ?
P1 O6 C17 C22 100.8(4) . . . . ?
P2 Fe1 C2 O2 -101.7(3) . . . . ?
P2 Fe1 C2 C3 80.7(2) . . . . ?
P2 C23 C24 C25 176.1(3) . . . . ?
P2 C23 C28 C27 -175.7(3) . . . . ?
P2 C29 C30 C31 -172.0(3) . . . . ?
P2 C29 C34 C33 173.0(3) . . . . ?
P2 C35 C36 C37 -179.0(3) . . . . ?
P2 C35 C40 C39 179.0(5) . . . . ?
O2 C2 C3 C4 -162.1(3) . . . . ?
O3 Fe1 C2 O2 162.7(3) . . . . ?
O3 Fe1 C2 C3 -14.8(5) . . . . ?
O4 P1 O5 C11 122.0(3) . . . . ?
O4 P1 O6 C17 -77.7(3) . . . . ?
O4 C6 C7 C8 177.0(3) . . . . ?
O5 P1 O4 C6 -116.1(3) . . . . ?
O5 P1 O6 C17 177.6(3) . . . . ?
O5 C11 C12 C13 -178.5(4) . . . . ?
O5 C11 C16 C15 178.2(4) . . . . ?
O6 P1 O4 C6 141.5(3) . . . . ?
O6 P1 O5 C11 -133.8(3) . . . . ?
O6 C17 C18 C19 -177.4(4) . . . . ?
O6 C17 C22 C21 177.0(4) . . . . ?
O7 P1 O4 C6 13.0(4) . . . . ?
O7 P1 O5 C11 -6.2(4) . . . . ?
O7 P1 O6 C17 49.8(4) . . . . ?
N1 Fe1 C2 O2 164.2(4) . . . . ?
N1 Fe1 C2 C3 -13.4(2) . . . . ?
N1 C4 C5 C6 0.7(5) . . . . ?
N1 C8 C9 O3 -20.6(4) . . . . ?
C1 Fe1 C2 O2 -10.9(4) . . . . ?
C1 Fe1 C2 C3 171.5(3) . . . . ?
C2 C3 C4 N1 -8.5(4) . . . . ?
C2 C3 C4 C5 172.4(3) . . . . ?
C3 C4 C5 C6 179.6(3) . . . . ?
C4 N1 C8 C7 2.3(5) . . . . ?
C4 N1 C8 C9 -176.5(3) . . . . ?
C4 C5 C6 O4 -177.4(3) . . . . ?
C4 C5 C6 C7 1.9(6) . . . . ?
C5 C6 C7 C8 -2.4(6) . . . . ?
C6 C7 C8 N1 0.3(5) . . . . ?
C6 C7 C8 C9 179.0(4) . . . . ?
C7 C8 C9 O3 160.7(3) . . . . ?
C8 N1 C4 C3 178.1(3) . . . . ?
C8 N1 C4 C5 -2.8(5) . . . . ?
C10 O3 C9 C8 171.8(3) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C11 C16 C15 0.0(7) . . . . ?
C12 C13 C14 C15 2.0(9) . . . . ?
C13 C14 C15 C16 -2.3(9) . . . . ?
C14 C15 C16 C11 1.3(8) . . . . ?
C16 C11 C12 C13 -0.3(7) . . . . ?
C17 C18 C19 C20 -1.5(8) . . . . ?
C18 C17 C22 C21 -1.9(7) . . . . ?
C18 C19 C20 C21 2.0(9) . . . . ?
C19 C20 C21 C22 -2.4(9) . . . . ?
C20 C21 C22 C17 2.3(8) . . . . ?
C22 C17 C18 C19 1.5(7) . . . . ?
C23 P2 C29 C30 -24.2(3) . . . . ?
C23 P2 C29 C34 163.7(3) . . . . ?
C23 P2 C35 C36 64.4(3) . . . . ?
C23 P2 C35 C40 -113.9(4) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C24 C23 C28 C27 1.2(6) . . . . ?
C24 C25 C26 C27 2.5(6) . . . . ?
C25 C26 C27 C28 -2.1(6) . . . . ?
C26 C27 C28 C23 0.2(6) . . . . ?
C28 C23 C24 C25 -0.7(5) . . . . ?
C29 P2 C23 C24 115.1(3) . . . . ?
C29 P2 C23 C28 -68.2(3) . . . . ?
C29 P2 C35 C36 171.4(3) . . . . ?
C29 P2 C35 C40 -6.9(4) . . . . ?
C29 C30 C31 C32 -1.0(6) . . . . ?
C30 C29 C34 C33 0.8(5) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C29 -1.0(6) . . . . ?
C34 C29 C30 C31 0.2(5) . . . . ?
C35 P2 C23 C24 -135.6(3) . . . . ?
C35 P2 C23 C28 41.2(3) . . . . ?
C35 P2 C29 C30 -128.0(3) . . . . ?
C35 P2 C29 C34 59.9(3) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C36 C35 C40 C39 0.7(7) . . . . ?
C36 C37 C38 C39 -0.2(8) . . . . ?
C37 C38 C39 C40 0.4(10) . . . . ?
C38 C39 C40 C35 -0.7(10) . . . . ?
C40 C35 C36 C37 -0.6(6) . . . . ?
