#------------------------------------------------------------------------------
#$Date: 2020-05-21 02:11:49 +0300 (Thu, 21 May 2020) $
#$Revision: 252217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/83/4038397.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_4038397
loop_
_publ_author_name
'Guo, Le'
'Gao, Yanpeng'
'Wang, Zishuo'
'Li, Zhi'
'Zhang, Yingjie'
'Wang, Haidong'
'Chen, Xihui'
'Gong, Zhenbo'
'Chen, Shufeng'
_publ_section_title
;
 Regio- and Stereoselective Synthesis of Highly Functionalized
 Tetrasubstituted Olefins by Iodine-Mediated Iodofunctionalization of
 Ferrocene-Containing Allenylphosphonates.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00762
_journal_year                    2020
_chemical_formula_moiety         'C28 H26 Fe I O5 P'
_chemical_formula_sum            'C28 H26 Fe I O5 P'
_chemical_formula_weight         656.21
_chemical_name_systematic        guo_1
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                94.414(5)
_cell_angle_beta                 106.298(5)
_cell_angle_gamma                107.793(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5507(5)
_cell_length_b                   12.2508(8)
_cell_length_c                   14.2643(8)
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5870
_cell_measurement_theta_min      3.2180
_cell_volume                     1500.91(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -19.00  86.00   1.00    2.50    --   16.96  19.00  60.00  105
  2  ω     13.00  46.00   1.00    2.50    --   16.96 -77.00   0.00   33
  3  ω    -22.00  57.00   1.00    2.50    --   16.96 -99.00 120.00   79
  4  ω    -50.00  35.00   1.00    2.50    --   16.96 -57.00-120.00   85
  5  ω    -24.00  23.00   1.00    2.50    --  -17.59 -99.00-120.00   47
  6  ω     52.00  88.00   1.00    2.50    --   16.96 178.00 -90.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0002091000
_diffrn_orient_matrix_UB_12      -0.0531569000
_diffrn_orient_matrix_UB_13      0.0165687000
_diffrn_orient_matrix_UB_21      -0.0488054000
_diffrn_orient_matrix_UB_22      0.0064826000
_diffrn_orient_matrix_UB_23      0.0278508000
_diffrn_orient_matrix_UB_31      -0.0663137000
_diffrn_orient_matrix_UB_32      -0.0308359000
_diffrn_orient_matrix_UB_33      -0.0414935000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.260
_diffrn_reflns_theta_min         3.024
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull yellowish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5184
_reflns_number_total             6785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00762_si_002.cif
_cod_data_source_block           exp_4569
_cod_original_cell_volume        1500.91(16)
_cod_database_code               4038397
_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   0.738
_shelx_estimated_absorpt_t_min   0.738
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.727
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.51461(2) 0.71095(2) 0.54339(2) 0.05175(9) Uani 1 1 d . . . . .
Fe1 Fe 0.66529(5) 0.85350(4) 0.94579(3) 0.04360(13) Uani 1 1 d . . . . .
P003 P 0.12863(8) 0.80108(7) 0.65076(6) 0.03966(19) Uani 1 1 d . . . . .
O1 O 0.4709(2) 0.61815(17) 0.73992(15) 0.0425(5) Uani 1 1 d . . . . .
O2 O 0.2234(3) 0.5094(2) 0.6635(2) 0.0789(9) Uani 1 1 d . . . . .
O3 O -0.0357(2) 0.7138(2) 0.58773(17) 0.0546(6) Uani 1 1 d . . . . .
O4 O 0.1700(3) 0.7981(2) 0.75664(16) 0.0553(6) Uani 1 1 d . . . . .
O5 O 0.1175(2) 0.91948(19) 0.62209(17) 0.0540(6) Uani 1 1 d . . . . .
C0AA C 0.2216(3) 0.7999(2) 0.4838(2) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.0006(4) 0.9621(4) 0.6390(3) 0.0760(12) Uani 1 1 d . . . . .
H1A H -0.094444 0.926925 0.584897 0.114 Uiso 1 1 calc GR . . . .
H1B H 0.034392 1.045173 0.643437 0.114 Uiso 1 1 calc GR . . . .
H1C H -0.016108 0.942699 0.699788 0.114 Uiso 1 1 calc GR . . . .
C1AA C 0.1110(4) 0.7123(3) 0.4094(2) 0.0479(8) Uani 1 1 d . . . . .
H1AA H 0.059073 0.641751 0.424417 0.057 Uiso 1 1 calc R . . . .
C2 C -0.0968(5) 0.5995(3) 0.6078(4) 0.0845(14) Uani 1 1 d . . . . .
H2A H -0.172709 0.549644 0.548414 0.127 Uiso 1 1 calc GR . . . .
H2B H -0.144573 0.602931 0.658384 0.127 Uiso 1 1 calc GR . . . .
H2C H -0.014153 0.568975 0.630229 0.127 Uiso 1 1 calc GR . . . .
C3 C 0.0777(4) 0.7299(4) 0.3120(2) 0.0622(10) Uani 1 1 d . . . . .
H3 H 0.001862 0.671391 0.261744 0.075 Uiso 1 1 calc R . . . .
C4 C 0.1549(4) 0.8320(4) 0.2893(3) 0.0600(10) Uani 1 1 d . . . . .
H4 H 0.133802 0.842167 0.223458 0.072 Uiso 1 1 calc R . . . .
C5 C 0.2633(4) 0.9197(3) 0.3628(3) 0.0545(9) Uani 1 1 d . . . . .
H5 H 0.315041 0.989664 0.346934 0.065 Uiso 1 1 calc R . . . .
C6 C 0.2964(3) 0.9050(3) 0.4606(2) 0.0428(7) Uani 1 1 d . . . . .
H6 H 0.368642 0.965464 0.510644 0.051 Uiso 1 1 calc R . . . .
C7 C 0.2607(3) 0.7787(2) 0.58855(19) 0.0317(6) Uani 1 1 d . . . . .
C8 C 0.3778(3) 0.7416(2) 0.6290(2) 0.0336(6) Uani 1 1 d . . . . .
C9 C 0.4327(3) 0.7223(2) 0.73508(19) 0.0347(6) Uani 1 1 d . . . . .
H9 H 0.351157 0.717509 0.765293 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3548(3) 0.5155(3) 0.7023(2) 0.0456(7) Uani 1 1 d . . . . .
C11 C 0.4092(4) 0.4158(3) 0.7131(2) 0.0451(7) Uani 1 1 d . . . . .
C12 C 0.3114(4) 0.3071(3) 0.6636(3) 0.0594(9) Uani 1 1 d . . . . .
H12 H 0.211997 0.297331 0.622631 0.071 Uiso 1 1 calc R . . . .
C13 C 0.3589(5) 0.2122(3) 0.6738(4) 0.0767(12) Uani 1 1 d . . . . .
H13 H 0.291052 0.138543 0.640156 0.092 Uiso 1 1 calc R . . . .
C14 C 0.5036(6) 0.2251(4) 0.7325(3) 0.0760(12) Uani 1 1 d . . . . .
H14 H 0.535040 0.160569 0.739292 0.091 Uiso 1 1 calc R . . . .
C15 C 0.6021(6) 0.3318(5) 0.7810(3) 0.0875(14) Uani 1 1 d . . . . .
H15 H 0.701390 0.340222 0.821181 0.105 Uiso 1 1 calc R . . . .
C16 C 0.5579(4) 0.4290(3) 0.7720(3) 0.0681(11) Uani 1 1 d . . . . .
H16 H 0.627278 0.502413 0.805138 0.082 Uiso 1 1 calc R . . . .
C17 C 0.5781(3) 0.8193(3) 0.7956(2) 0.0392(7) Uani 1 1 d . . . . .
C18 C 0.5858(4) 0.9323(3) 0.8333(2) 0.0486(8) Uani 1 1 d . . . . .
H18 H 0.502585 0.959208 0.824051 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7430(5) 0.9968(3) 0.8875(2) 0.0631(10) Uani 1 1 d . . . . .
H19 H 0.781110 1.073571 0.920341 0.076 Uiso 1 1 calc R . . . .
C20 C 0.8307(4) 0.9252(4) 0.8830(2) 0.0625(10) Uani 1 1 d . . . . .
H20 H 0.937383 0.946248 0.912970 0.075 Uiso 1 1 calc R . . . .
C21 C 0.7306(3) 0.8149(3) 0.8254(2) 0.0501(8) Uani 1 1 d . . . . .
H21 H 0.759555 0.751634 0.810062 0.060 Uiso 1 1 calc R . . . .
C22 C 0.6831(6) 0.9089(4) 1.0885(3) 0.0783(13) Uani 1 1 d . . . . .
H22 H 0.724580 0.985814 1.121608 0.094 Uiso 1 1 calc R . . . .
C23 C 0.5287(5) 0.8498(4) 1.0324(3) 0.0723(11) Uani 1 1 d . . . . .
H23 H 0.448939 0.880619 1.021259 0.087 Uiso 1 1 calc R . . . .
C24 C 0.5140(5) 0.7376(4) 0.9961(3) 0.0690(11) Uani 1 1 d . . . . .
H24 H 0.422485 0.679771 0.956835 0.083 Uiso 1 1 calc R . . . .
C25 C 0.6607(5) 0.7256(4) 1.0284(3) 0.0770(12) Uani 1 1 d . . . . .
H25 H 0.684147 0.659232 1.013964 0.092 Uiso 1 1 calc R . . . .
C26 C 0.7650(5) 0.8320(5) 1.0863(3) 0.0792(13) Uani 1 1 d . . . . .
H26 H 0.870539 0.848741 1.117935 0.095 Uiso 1 1 calc R . . . .
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'
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
C17 Fe1 C20 68.41(12) . . ?
C17 Fe1 C21 40.64(12) . . ?
C17 Fe1 C22 158.26(17) . . ?
C17 Fe1 C23 122.12(14) . . ?
C17 Fe1 C25 122.47(16) . . ?
C17 Fe1 C26 159.09(18) . . ?
C18 Fe1 C17 41.03(12) . . ?
C18 Fe1 C19 40.97(13) . . ?
C18 Fe1 C20 68.34(15) . . ?
C18 Fe1 C21 68.57(14) . . ?
C18 Fe1 C22 122.10(17) . . ?
C18 Fe1 C23 105.32(16) . . ?
C18 Fe1 C24 120.12(15) . . ?
C18 Fe1 C25 156.83(17) . . ?
C18 Fe1 C26 159.55(18) . . ?
C19 Fe1 C17 68.78(12) . . ?
C19 Fe1 C20 40.21(16) . . ?
C19 Fe1 C21 68.27(16) . . ?
C19 Fe1 C22 107.43(17) . . ?
C19 Fe1 C23 120.72(19) . . ?
C19 Fe1 C24 155.75(19) . . ?
C19 Fe1 C25 161.67(18) . . ?
C19 Fe1 C26 124.83(17) . . ?
C20 Fe1 C21 40.63(14) . . ?
C20 Fe1 C22 123.38(17) . . ?
C20 Fe1 C26 110.50(17) . . ?
C22 Fe1 C21 159.67(16) . . ?
C22 Fe1 C26 40.18(17) . . ?
C23 Fe1 C20 157.10(19) . . ?
C23 Fe1 C21 159.54(16) . . ?
C23 Fe1 C22 40.02(16) . . ?
C23 Fe1 C25 67.74(19) . . ?
C23 Fe1 C26 67.38(18) . . ?
C24 Fe1 C17 106.95(14) . . ?
C24 Fe1 C20 162.36(19) . . ?
C24 Fe1 C21 124.94(17) . . ?
C24 Fe1 C22 67.22(18) . . ?
C24 Fe1 C23 39.90(17) . . ?
C24 Fe1 C25 40.51(16) . . ?
C24 Fe1 C26 67.40(16) . . ?
C25 Fe1 C20 126.46(18) . . ?
C25 Fe1 C21 109.78(17) . . ?
C25 Fe1 C22 67.69(19) . . ?
C25 Fe1 C26 40.17(17) . . ?
C26 Fe1 C21 124.80(18) . . ?
O3 P003 C7 105.89(12) . . ?
O4 P003 O3 114.36(14) . . ?
O4 P003 O5 115.17(14) . . ?
O4 P003 C7 116.96(13) . . ?
O5 P003 O3 101.67(12) . . ?
O5 P003 C7 100.82(13) . . ?
C10 O1 C9 117.9(2) . . ?
C2 O3 P003 122.4(2) . . ?
C1 O5 P003 121.1(2) . . ?
C1AA C0AA C6 119.6(3) . . ?
C1AA C0AA C7 119.2(3) . . ?
C6 C0AA C7 121.2(3) . . ?
C0AA C1AA C3 119.6(3) . . ?
C4 C3 C1AA 120.6(3) . . ?
C3 C4 C5 120.2(3) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C0AA 119.7(3) . . ?
C0AA C7 P003 113.38(18) . . ?
C8 C7 P003 124.0(2) . . ?
C8 C7 C0AA 122.5(2) . . ?
C7 C8 I1 119.3(2) . . ?
C7 C8 C9 127.2(3) . . ?
C9 C8 I1 113.37(18) . . ?
O1 C9 C8 112.0(2) . . ?
O1 C9 C17 105.6(2) . . ?
C17 C9 C8 111.2(2) . . ?
O1 C10 C11 112.4(2) . . ?
O2 C10 O1 122.2(3) . . ?
O2 C10 C11 125.4(3) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 C16 118.9(3) . . ?
C16 C11 C10 121.6(3) . . ?
C11 C12 C13 120.5(4) . . ?
C14 C13 C12 120.5(4) . . ?
C15 C14 C13 119.8(4) . . ?
C14 C15 C16 121.1(4) . . ?
C15 C16 C11 119.2(4) . . ?
C9 C17 Fe1 125.5(2) . . ?
C18 C17 Fe1 69.31(17) . . ?
C18 C17 C9 125.3(3) . . ?
C21 C17 Fe1 70.70(16) . . ?
C21 C17 C9 126.6(3) . . ?
C21 C17 C18 108.1(3) . . ?
C17 C18 Fe1 69.66(17) . . ?
C19 C18 Fe1 69.61(19) . . ?
C19 C18 C17 107.6(3) . . ?
C18 C19 Fe1 69.42(19) . . ?
C20 C19 Fe1 70.2(2) . . ?
C20 C19 C18 108.2(3) . . ?
C19 C20 Fe1 69.5(2) . . ?
C19 C20 C21 108.8(3) . . ?
C21 C20 Fe1 70.44(19) . . ?
C17 C21 Fe1 68.66(17) . . ?
C17 C21 C20 107.2(3) . . ?
C20 C21 Fe1 68.93(19) . . ?
C23 C22 Fe1 69.5(2) . . ?
C23 C22 C26 107.8(4) . . ?
C26 C22 Fe1 69.9(2) . . ?
C22 C23 Fe1 70.5(2) . . ?
C24 C23 Fe1 70.0(2) . . ?
C24 C23 C22 108.4(4) . . ?
C23 C24 Fe1 70.1(2) . . ?
C23 C24 C25 108.4(4) . . ?
C25 C24 Fe1 69.9(2) . . ?
C24 C25 Fe1 69.6(2) . . ?
C26 C25 Fe1 70.3(2) . . ?
C26 C25 C24 107.3(4) . . ?
C22 C26 Fe1 69.9(2) . . ?
C25 C26 Fe1 69.5(2) . . ?
C25 C26 C22 108.1(4) . . ?
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 C8 2.113(3) . ?
Fe1 C17 2.027(3) . ?
Fe1 C18 2.022(3) . ?
Fe1 C19 2.024(4) . ?
Fe1 C20 2.033(4) . ?
Fe1 C21 2.053(3) . ?
Fe1 C22 2.039(4) . ?
Fe1 C23 2.027(4) . ?
Fe1 C24 2.025(4) . ?
Fe1 C25 2.029(4) . ?
Fe1 C26 2.039(3) . ?
P003 O3 1.565(2) . ?
P003 O4 1.456(2) . ?
P003 O5 1.563(2) . ?
P003 C7 1.805(3) . ?
O1 C9 1.431(3) . ?
O1 C10 1.345(4) . ?
O2 C10 1.197(3) . ?
O3 C2 1.429(4) . ?
O5 C1 1.436(4) . ?
C0AA C1AA 1.377(4) . ?
C0AA C6 1.384(4) . ?
C0AA C7 1.498(4) . ?
C1AA C3 1.385(4) . ?
C3 C4 1.358(5) . ?
C4 C5 1.365(5) . ?
C5 C6 1.379(4) . ?
C7 C8 1.334(4) . ?
C8 C9 1.518(4) . ?
C9 C17 1.499(4) . ?
C10 C11 1.469(4) . ?
C11 C12 1.367(4) . ?
C11 C16 1.386(4) . ?
C12 C13 1.375(5) . ?
C13 C14 1.354(6) . ?
C14 C15 1.348(6) . ?
C15 C16 1.383(5) . ?
C17 C18 1.419(4) . ?
C17 C21 1.417(4) . ?
C18 C19 1.416(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.419(5) . ?
C22 C23 1.391(6) . ?
C22 C26 1.401(6) . ?
C23 C24 1.383(6) . ?
C24 C25 1.404(6) . ?
C25 C26 1.397(6) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 228.8 61.0 ?
