#------------------------------------------------------------------------------
#$Date: 2022-02-04 00:58:04 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129663.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_7129663
loop_
_publ_author_name
'Droege, Daniel G.'
'Johnstone, Timothy C.'
_publ_section_title
;
 A water-soluble iron-porphyrin complex capable of rescuing CO-poisoned
 red blood cells
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05542A
_journal_year                    2022
_chemical_formula_moiety         'C104 H93 Fe N4 O Si4, C2 H3 N, C H2 Cl2'
_chemical_formula_sum            'C107 H98 Cl2 Fe N5 O Si4'
_chemical_formula_weight         1709.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2021-12-10 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.8000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.3187(2)
_cell_length_b                   12.8480(2)
_cell_length_c                   23.5087(2)
_cell_measurement_reflns_used    34926
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7440
_cell_measurement_theta_min      2.7930
_cell_volume                     4718.53(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  21.00   0.50    0.42    --  -49.41  48.00-154.00  144
  2  ω   -121.00 -48.00   0.50    0.42    --  -49.41 -48.00  57.00  146
  3  ω    -15.00  44.00   0.50    0.42    --   49.41 -48.00  57.00  118
  4  ω     53.00  82.00   0.50    0.42    --   49.41  48.00-154.00   58
  5  ω   -115.00 -90.00   0.50    1.68    --  -84.25 -48.00  57.00   50
  6  ω    -52.00 -24.00   0.50    1.68    --  -84.25  48.00-154.00   56
  7  ω    121.00 153.00   0.50    1.68    --  105.75  48.00-154.00   64
  8  ω    -25.00  11.00   0.50    0.42    --  -49.41  19.00-120.00   72
  9  ω   -114.00 -87.00   0.50    0.42    --  -49.41 -57.00   0.00   54
 10  ω   -120.00 -94.00   0.50    0.42    --  -49.41-125.00 -30.00   52
 11  ω   -121.00 -90.00   0.50    0.42    --  -49.41-125.00  30.00   62
 12  ω   -114.00 -82.00   0.50    0.42    --  -49.41 -57.00 120.00   64
 13  ω   -119.00 -94.00   0.50    0.42    --  -49.41-125.00-150.00   50
 14  ω     43.00  75.00   0.50    0.42    --   49.41  38.00 -60.00   64
 15  ω     46.00  75.00   0.50    0.42    --   49.41  38.00 -30.00   58
 16  ω     83.00 108.00   0.50    0.42    --   49.41  57.00   0.00   50
 17  ω   -107.00 -75.00   0.50    1.68    --  -84.25 -54.00 -97.03   64
 18  ω    -98.00 -72.00   0.50    1.68    --  -84.25 -55.00 -62.96   52
 19  ω    -99.00 -74.00   0.50    1.68    --  -84.25 -50.00 -29.72   50
 20  ω    -63.00 -37.00   0.50    1.68    --  -84.25  57.00 120.00   52
 21  ω    -97.00 -72.00   0.50    1.68    --  -84.25 -54.00 -39.94   50
 22  ω    -41.00 -14.00   0.50    1.68    --  -84.25  38.00  60.00   54
 23  ω    -98.00 -73.00   0.50    1.68    --  -84.25 -51.00 -55.27   50
 24  ω   -103.00 -77.00   0.50    1.68    --  -84.25 -56.00 -77.55   52
 25  ω   -132.00-107.00   0.50    1.68    --  -84.25 -56.00 -65.92   50
 26  ω   -153.00 -76.00   0.50    1.68    --  -84.25 -56.00 -99.26  154
 27  ω   -143.00-117.00   0.50    1.68    --  -84.25 -51.00 -55.27   52
 28  ω    -98.00 -73.00   0.50    1.68    --  -84.25 -55.00 -52.97   50
 29  ω   -156.00-131.00   0.50    1.68    --  -84.25 -55.00 -62.96   50
 30  ω   -155.00-101.00   0.50    1.68    --  -84.25 -77.00 150.00  108
 31  ω   -101.00 -76.00   0.50    1.68    --  -84.25 -56.00 -65.92   50
 32  ω   -139.00 -79.00   0.50    1.68    --  -84.25 -38.00   0.00  120
 33  ω     43.00  92.00   0.50    1.68    --  105.75 -77.00  30.00   98
 34  ω     96.00 174.00   0.50    1.68    --  105.75  57.00 -60.00  156
 35  ω     35.00  67.00   0.50    1.68    --  105.75 -57.00 -90.00   64
 36  ω     34.00  65.00   0.50    1.68    --  105.75 -57.00 -60.00   62
 37  ω    150.00 178.00   0.50    1.68    --  105.75 125.00  60.00   56
 38  ω    106.00 140.00   0.50    1.68    --  105.75 125.00  60.00   68
 39  ω     40.00  65.00   0.50    1.68    --  105.75 -57.00 150.00   50
 40  ω    140.00 177.00   0.50    1.68    --  105.75  57.00 -30.00   74
 41  ω     97.00 136.00   0.50    1.68    --  105.75  57.00 -30.00   78
 42  ω     98.00 175.00   0.50    1.68    --  105.75  38.00 -90.00  154
 43  ω     35.00  67.00   0.50    1.68    --  105.75 -57.00  30.00   64
 44  ω     35.00  62.00   0.50    1.68    --  105.75 -57.00  90.00   54
 45  ω     36.00  66.00   0.50    1.68    --  105.75 -57.00 -30.00   60
 46  ω     86.00 111.00   0.50    1.68    --  105.75-125.00-180.00   50
 47  ω    134.00 160.00   0.50    1.68    --  105.75  19.00   0.00   52
 48  ω     35.00  71.00   0.50    1.68    --  105.75-125.00-180.00   72
 49  ω     54.00  80.00   0.50    1.68    --  105.75 -77.00-150.00   52
 50  ω    101.00 127.00   0.50    1.68    --  105.75  19.00   0.00   52
 51  ω     34.00  59.00   0.50    1.68    --  105.75 -57.00  60.00   50
 52  ω    102.00 131.00   0.50    1.68    --  105.75  77.00  30.00   58
 53  ω    153.00 178.00   0.50    1.68    --  105.75  77.00  30.00   50
 54  ω     93.00 175.00   0.50    1.68    --  105.75  57.00   0.00  164
 55  ω    151.00 178.00   0.50    1.68    --  105.75  19.00 150.00   54
 56  ω     37.00  66.00   0.50    1.68    --  105.75 -57.00-180.00   58
 57  ω     63.00 104.00   0.50    1.68    --  105.75 -99.00 150.00   82
 58  ω     98.00 133.00   0.50    1.68    --  105.75  19.00 150.00   70
 59  ω     93.00 140.00   0.50    1.68    --  105.75  57.00 -90.00   94
 60  ω     48.00  74.00   0.50    1.68    --  105.75 -77.00 -90.00   52
 61  ω     37.00  73.00   0.50    1.68    --  105.75 -77.00  90.00   72
 62  ω     42.00  67.00   0.50    1.68    --  105.75 -57.00 120.00   50
 63  ω     35.00  66.00   0.50    1.68    --  105.75 -57.00-150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0870392000
_diffrn_orient_matrix_UB_12      -0.0475474000
_diffrn_orient_matrix_UB_13      -0.0008765000
_diffrn_orient_matrix_UB_21      -0.0418452000
_diffrn_orient_matrix_UB_22      0.0528814000
_diffrn_orient_matrix_UB_23      -0.0602264000
_diffrn_orient_matrix_UB_31      0.0198746000
_diffrn_orient_matrix_UB_32      -0.0965672000
_diffrn_orient_matrix_UB_33      -0.0325182000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            67527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         2.829
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0648
_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)+(0.0868P)²+5.3675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7681
_reflns_number_total             8417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05542a2.cif
_cod_data_source_block           5
_cod_database_code               7129663
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C107 H98 Fe N5 Si4 O Cl2'
_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   0.878
_shelx_estimated_absorpt_t_min   0.491
_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, All O(H) groups
2. Others
 Fixed Sof: Fe01(0.25) Fe02(0.25) O1A(0.25) H1A(0.25) O1B(0.25) H1B(0.25)
 Cl2(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) N3SA(0.25) C1SA(0.25) H1SA(0.25)
 H1SB(0.25) H1SC(0.25) C2SA(0.25) N3SB(0.25) C1SB(0.25) H1SD(0.25) H1SE(0.25)
 H1SF(0.25) C2SB(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C15(H15), C63(H63), C65(H65),
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C162(H162),
 C163(H163), C164(H164), C165(H165), C166(H166), C622(H622), C623(H623),
 C624(H624), C625(H625), C626(H626), C662(H662), C663(H663), C664(H664),
 C665(H665), C666(H666)
3.c Tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
3.d Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C1SA(H1SA,H1SB,H1SC),
 C1SB(H1SD,H1SE,H1SF)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.823
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Fe01 Fe 0.500000 0.78453(11) 0.750000 0.0277(3) Uani 0.5 2 d S T P A 1
Fe02 Fe 0.500000 0.70630(11) 0.750000 0.0278(3) Uani 0.5 2 d S T P A 2
Si1 Si 0.93764(6) 0.70521(10) 0.54959(4) 0.0636(3) Uani 1 1 d . . . . .
Si2 Si 0.07568(5) 0.78813(10) 0.36864(3) 0.0605(3) Uani 1 1 d . . . . .
O1A O 0.500000 0.9336(7) 0.750000 0.044(2) Uani 0.5 2 d S T P A 1
H1A H 0.472460 0.955364 0.716191 0.066 Uiso 0.25 1 calc R U P A 1
O1B O 0.500000 0.5571(7) 0.750000 0.047(2) Uani 0.5 2 d S T P A 2
H1B H 0.477241 0.535278 0.775536 0.070 Uiso 0.25 1 calc R U P A 2
N1 N 0.50431(13) 0.74554(16) 0.66554(9) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.37164(14) 0.74560(18) 0.72142(9) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.66037(17) 0.7368(2) 0.68257(12) 0.0377(6) Uani 1 1 d . . . . .
C2 C 0.57652(18) 0.7415(2) 0.64636(11) 0.0345(6) Uani 1 1 d . . . . .
C3 C 0.55258(19) 0.7433(3) 0.58269(12) 0.0458(7) Uani 1 1 d . . . . .
H3 H 0.590348 0.740963 0.558627 0.055 Uiso 1 1 calc R U . . .
C4 C 0.46648(19) 0.7491(2) 0.56334(12) 0.0435(7) Uani 1 1 d . . . . .
H4 H 0.432232 0.751895 0.523109 0.052 Uiso 1 1 calc R U . . .
C5 C 0.43619(17) 0.7503(2) 0.61510(11) 0.0337(6) Uani 1 1 d . . . . .
C6 C 0.35039(17) 0.7560(2) 0.61352(11) 0.0361(6) Uani 1 1 d . . . . .
C7 C 0.32123(17) 0.7534(2) 0.66353(12) 0.0403(7) Uani 1 1 d . . . . .
C8 C 0.23243(19) 0.7522(3) 0.66164(14) 0.0563(9) Uani 1 1 d . . . . .
H8 H 0.184741 0.758008 0.627199 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2298(2) 0.7413(3) 0.71821(14) 0.0572(9) Uani 1 1 d . . . . .
H9 H 0.179661 0.736175 0.730857 0.069 Uiso 1 1 calc R U . . .
C10 C 0.31589(17) 0.7389(2) 0.75549(12) 0.0403(7) Uani 1 1 d . . . . .
C11 C 0.73020(18) 0.7312(3) 0.65266(12) 0.0431(7) Uani 1 1 d . . . . .
C12 C 0.75154(18) 0.8195(3) 0.62533(13) 0.0482(7) Uani 1 1 d . . . . .
C13 C 0.81410(19) 0.8102(3) 0.59494(14) 0.0540(8) Uani 1 1 d . . . . .
H13 H 0.827825 0.869544 0.575421 0.065 Uiso 1 1 calc R U . . .
C14 C 0.85634(19) 0.7171(3) 0.59257(13) 0.0519(8) Uani 1 1 d . . . . .
C15 C 0.83505(18) 0.6318(3) 0.62121(13) 0.0517(8) Uani 1 1 d . . . . .
H15 H 0.864259 0.567968 0.620726 0.062 Uiso 1 1 calc R U . . .
C16 C 0.77168(18) 0.6358(3) 0.65108(12) 0.0477(8) Uani 1 1 d . . . . .
C61 C 0.28411(17) 0.7638(3) 0.55392(12) 0.0435(7) Uani 1 1 d . . . . .
C62 C 0.26195(19) 0.6740(3) 0.51864(12) 0.0507(8) Uani 1 1 d . . . . .
C63 C 0.1994(2) 0.6827(3) 0.46355(13) 0.0553(9) Uani 1 1 d . . . . .
H63 H 0.184766 0.622720 0.439085 0.066 Uiso 1 1 calc R U . . .
C64 C 0.15824(19) 0.7760(3) 0.44355(12) 0.0529(9) Uani 1 1 d . . . . .
C65 C 0.18194(17) 0.8636(3) 0.47989(12) 0.0506(8) Uani 1 1 d . . . . .
H65 H 0.154101 0.927935 0.467059 0.061 Uiso 1 1 calc R U . . .
C66 C 0.24559(17) 0.8594(3) 0.53477(11) 0.0439(7) Uani 1 1 d . . . . .
C91 C 0.9845(3) 0.8342(4) 0.54338(19) 0.0810(13) Uani 1 1 d . . . . .
H91A H 0.939404 0.881389 0.521059 0.122 Uiso 1 1 calc R U . . .
H91B H 1.028273 0.827092 0.522582 0.122 Uiso 1 1 calc R U . . .
H91C H 1.010569 0.862588 0.583212 0.122 Uiso 1 1 calc R U . . .
C92 C 1.0234(3) 0.6143(4) 0.5885(2) 0.0905(15) Uani 1 1 d . . . . .
H92A H 1.049724 0.638986 0.629117 0.136 Uiso 1 1 calc R U . . .
H92B H 1.066968 0.610910 0.567252 0.136 Uiso 1 1 calc R U . . .
H92C H 0.999076 0.544919 0.589657 0.136 Uiso 1 1 calc R U . . .
C93 C 0.8820(3) 0.6531(5) 0.47419(19) 0.0950(17) Uani 1 1 d . . . . .
H93A H 0.858204 0.584282 0.478015 0.142 Uiso 1 1 calc R U . . .
H93B H 0.922970 0.647161 0.450999 0.142 Uiso 1 1 calc R U . . .
H93C H 0.835647 0.700413 0.453965 0.142 Uiso 1 1 calc R U . . .
C94 C 0.1257(2) 0.8475(4) 0.31499(14) 0.0722(12) Uani 1 1 d . . . . .
H94A H 0.149510 0.915595 0.329802 0.108 Uiso 1 1 calc R U . . .
H94B H 0.082378 0.856093 0.276503 0.108 Uiso 1 1 calc R U . . .
H94C H 0.171551 0.802117 0.310281 0.108 Uiso 1 1 calc R U . . .
C95 C 0.0339(3) 0.6572(4) 0.34161(15) 0.0861(15) Uani 1 1 d . . . . .
H95A H 0.081558 0.612070 0.339923 0.129 Uiso 1 1 calc R U . . .
H95B H -0.006587 0.663383 0.301829 0.129 Uiso 1 1 calc R U . . .
H95C H 0.004753 0.627157 0.368798 0.129 Uiso 1 1 calc R U . . .
C96 C -0.0137(3) 0.8690(5) 0.37770(17) 0.0964(18) Uani 1 1 d . . . . .
H96A H -0.035809 0.838698 0.408571 0.145 Uiso 1 1 calc R U . . .
H96B H -0.059435 0.871363 0.340043 0.145 Uiso 1 1 calc R U . . .
H96C H 0.006986 0.939726 0.389285 0.145 Uiso 1 1 calc R U . . .
C121 C 0.7085(2) 0.9214(3) 0.62640(17) 0.0594(9) Uani 1 1 d . . . . .
C122 C 0.7031(2) 0.9673(3) 0.67898(19) 0.0662(10) Uani 1 1 d . . . . .
H122 H 0.729153 0.933497 0.715710 0.079 Uiso 1 1 calc R U . . .
C123 C 0.6614(3) 1.0597(4) 0.6792(3) 0.0895(15) Uani 1 1 d . . . . .
H123 H 0.658092 1.089013 0.715533 0.107 Uiso 1 1 calc R U . . .
C124 C 0.6248(4) 1.1091(4) 0.6269(3) 0.116(2) Uani 1 1 d . . . . .
H124 H 0.595277 1.172938 0.626746 0.139 Uiso 1 1 calc R U . . .
C125 C 0.6302(4) 1.0669(5) 0.5740(3) 0.115(2) Uani 1 1 d . . . . .
H125 H 0.604888 1.102156 0.537601 0.138 Uiso 1 1 calc R U . . .
C126 C 0.6724(3) 0.9737(4) 0.5738(2) 0.0837(13) Uani 1 1 d . . . . .
H126 H 0.676512 0.945506 0.537404 0.100 Uiso 1 1 calc R U . . .
C161 C 0.7497(2) 0.5405(3) 0.67942(13) 0.0536(8) Uani 1 1 d . . . . .
C162 C 0.8096(2) 0.4929(4) 0.72653(18) 0.0778(13) Uani 1 1 d . . . . .
H162 H 0.865759 0.520874 0.740477 0.093 Uiso 1 1 calc R U . . .
C163 C 0.7881(3) 0.4048(4) 0.7535(2) 0.0935(16) Uani 1 1 d . . . . .
H163 H 0.829305 0.373994 0.786221 0.112 Uiso 1 1 calc R U . . .
C164 C 0.7085(3) 0.3622(4) 0.7333(2) 0.0871(14) Uani 1 1 d . . . . .
H164 H 0.694687 0.301020 0.751338 0.105 Uiso 1 1 calc R U . . .
C165 C 0.6477(3) 0.4087(4) 0.6864(2) 0.0858(13) Uani 1 1 d . . . . .
H165 H 0.591978 0.379551 0.672289 0.103 Uiso 1 1 calc R U . . .
C166 C 0.6681(3) 0.4969(3) 0.66022(17) 0.0644(9) Uani 1 1 d . . . . .
H166 H 0.625844 0.528646 0.628469 0.077 Uiso 1 1 calc R U . . .
C621 C 0.3058(2) 0.5732(3) 0.53788(14) 0.0595(9) Uani 1 1 d . . . . .
C622 C 0.3033(3) 0.5235(3) 0.59041(16) 0.0696(10) Uani 1 1 d . . . . .
H622 H 0.270523 0.553272 0.613753 0.083 Uiso 1 1 calc R U . . .
C623 C 0.3472(4) 0.4325(4) 0.6088(2) 0.0950(16) Uani 1 1 d . . . . .
H623 H 0.344437 0.400002 0.644521 0.114 Uiso 1 1 calc R U . . .
C624 C 0.3956(5) 0.3881(4) 0.5756(3) 0.117(2) Uani 1 1 d . . . . .
H624 H 0.426250 0.325445 0.588412 0.140 Uiso 1 1 calc R U . . .
C625 C 0.3989(5) 0.4357(5) 0.5233(3) 0.120(2) Uani 1 1 d . . . . .
H625 H 0.432734 0.406004 0.500687 0.144 Uiso 1 1 calc R U . . .
C626 C 0.3528(4) 0.5271(4) 0.5037(2) 0.0911(14) Uani 1 1 d . . . . .
H626 H 0.353527 0.557785 0.467063 0.109 Uiso 1 1 calc R U . . .
C661 C 0.27144(19) 0.9559(3) 0.57077(12) 0.0477(7) Uani 1 1 d . . . . .
C662 C 0.2127(2) 1.0140(4) 0.59027(15) 0.0672(11) Uani 1 1 d . . . . .
H662 H 0.154519 0.992600 0.580196 0.081 Uiso 1 1 calc R U . . .
C663 C 0.2383(3) 1.1026(4) 0.62419(19) 0.0780(12) Uani 1 1 d . . . . .
H663 H 0.197692 1.140738 0.637682 0.094 Uiso 1 1 calc R U . . .
C664 C 0.3215(3) 1.1361(4) 0.6386(2) 0.0799(12) Uani 1 1 d . . . . .
H664 H 0.338611 1.197067 0.661861 0.096 Uiso 1 1 calc R U . . .
C665 C 0.3801(3) 1.0802(3) 0.6189(2) 0.0788(12) Uani 1 1 d . . . . .
H665 H 0.437890 1.102782 0.628498 0.095 Uiso 1 1 calc R U . . .
C666 C 0.3553(2) 0.9921(3) 0.58546(16) 0.0576(8) Uani 1 1 d . . . . .
H666 H 0.396394 0.954805 0.571985 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 1.000000 0.7149(2) 0.750000 0.1270(8) Uani 1 2 d S T P . .
Cl2 Cl 0.94940(14) 0.90914(19) 0.79109(9) 0.0779(6) Uani 0.5 1 d . . P B -1
C3S C 0.9750(6) 0.8419(9) 0.7340(4) 0.091(3) Uani 0.5 1 d . . P B -1
H3SA H 0.925792 0.845811 0.697686 0.109 Uiso 0.5 1 calc R U P B -1
H3SB H 1.024204 0.876726 0.725345 0.109 Uiso 0.5 1 calc R U P B -1
N3SA N 0.500000 0.2955(9) 0.750000 0.093(4) Uani 0.5 2 d S T P C 1
C1SA C 0.500000 0.5068(11) 0.750000 0.068(5) Uani 0.5 2 d S T P C 1
H1SA H 0.457368 0.532252 0.714205 0.102 Uiso 0.25 1 calc R U P C 1
H1SB H 0.556817 0.532253 0.750485 0.102 Uiso 0.25 1 calc R U P C 1
H1SC H 0.485815 0.532253 0.785309 0.102 Uiso 0.25 1 calc R U P C 1
C2SA C 0.500000 0.3851(11) 0.750000 0.078(3) Uani 0.5 2 d S T P C 1
N3SB N 0.500000 1.1983(9) 0.750000 0.093(3) Uani 0.5 2 d S T P D 2
C1SB C 0.500000 0.9842(12) 0.750000 0.062(5) Uani 0.5 2 d S T P D 2
H1SD H 0.463694 0.958727 0.711690 0.093 Uiso 0.25 1 calc R U P D 2
H1SE H 0.477720 0.958727 0.781937 0.093 Uiso 0.25 1 calc R U P D 2
H1SF H 0.558587 0.958727 0.756373 0.093 Uiso 0.25 1 calc R U P D 2
C2SB C 0.500000 1.1072(10) 0.750000 0.069(3) Uani 0.5 2 d S T P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0780
1 -2 -2 0.0868
-1 2 2 0.0771
0 0 -1 0.1629
-1 2 -2 0.0831
1 -2 2 0.0915
1 -2 1 0.0785
0 -1 2 0.1295
0 1 -2 0.1258
0 1 -1 0.0864
0 -1 1 0.1007
0 -2 1 0.0867
1 2 -2 0.0850
0 -1 0 0.0912
-1 -2 2 0.1069
0 -2 -1 0.0915
-1 -2 0 0.0824
-2 -1 2 0.1278
-2 -2 1 0.0941
1 2 0 0.0865
0 2 1 0.0856
-1 0 0 0.0423
1 0 0 0.0096
0 -1 -1 0.0896
-2 -2 -1 0.0755
0 1 1 0.0760
0 -1 -2 0.1200
0 1 2 0.1032
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
O1A Fe01 N1 104.02(7) . 2_656 ?
O1A Fe01 N1 104.01(7) . . ?
O1A Fe01 N2 104.00(8) . 2_656 ?
O1A Fe01 N2 104.00(8) . . ?
N1 Fe01 N1 151.97(14) 2_656 . ?
N2 Fe01 N1 86.66(8) . . ?
N2 Fe01 N1 86.62(8) . 2_656 ?
N2 Fe01 N1 86.66(8) 2_656 2_656 ?
N2 Fe01 N1 86.62(8) 2_656 . ?
N2 Fe01 N2 152.01(15) 2_656 . ?
O1B Fe02 N1 104.10(7) . . ?
O1B Fe02 N2 104.13(7) . . ?
N1 Fe02 N1 151.79(14) 2_656 . ?
N2 Fe02 N1 86.61(8) 2_656 2_656 ?
N2 Fe02 N1 86.61(8) . . ?
N2 Fe02 N1 86.57(8) . 2_656 ?
N2 Fe02 N1 86.57(8) 2_656 . ?
N2 Fe02 N2 151.74(15) 2_656 . ?
C91 Si1 C14 109.86(17) . . ?
C91 Si1 C92 109.5(2) . . ?
C91 Si1 C93 110.2(2) . . ?
C92 Si1 C14 109.55(18) . . ?
C92 Si1 C93 109.5(3) . . ?
C93 Si1 C14 108.20(16) . . ?
C94 Si2 C64 109.43(15) . . ?
C94 Si2 C95 109.3(2) . . ?
C95 Si2 C64 109.70(19) . . ?
C96 Si2 C64 108.18(16) . . ?
C96 Si2 C94 111.3(2) . . ?
C96 Si2 C95 108.9(2) . . ?
Fe01 O1A H1A 109.470(6) . 2_656 ?
Fe01 O1A H1A 109.5 . . ?
Fe01 O1A H1SD 109.3(8) . 2_656 ?
Fe01 O1A H1SE 109.3(8) . 2_656 ?
Fe01 O1A H1SF 109.3(9) . 2_656 ?
H1A O1A H1A 141.1 . 2_656 ?
H1A O1A H1SD 140.9 . 2_656 ?
H1A O1A H1SD 4.7 2_656 2_656 ?
H1A O1A H1SE 51.7 . 2_656 ?
H1A O1A H1SE 113.6 2_656 2_656 ?
H1A O1A H1SF 105.5 2_656 2_656 ?
H1A O1A H1SF 60.9 . 2_656 ?
H1SD O1A H1SF 109.7 2_656 2_656 ?
H1SE O1A H1SF 109.7 2_656 2_656 ?
Fe02 O1B H1B 109.5 . . ?
H1SA O1B H1SB 109.9 2_656 2_656 ?
H1SA O1B H1SC 109.9 2_656 2_656 ?
H1SB O1B H1SC 109.9 2_656 2_656 ?
C2 N1 Fe01 126.33(17) . . ?
C2 N1 Fe02 125.01(17) . . ?
C5 N1 Fe01 125.09(17) . . ?
C5 N1 Fe02 126.61(17) . . ?
C5 N1 C2 105.9(2) . . ?
C7 N2 Fe01 124.33(17) . . ?
C7 N2 Fe02 126.79(18) . . ?
C7 N2 C10 105.9(2) . . ?
C10 N2 Fe01 127.11(17) . . ?
C10 N2 Fe02 124.94(18) . . ?
C2 C1 C10 124.5(2) . 2_656 ?
C2 C1 C11 117.5(2) . . ?
C10 C1 C11 118.0(2) 2_656 . ?
N1 C2 C1 125.8(2) . . ?
N1 C2 C3 109.9(2) . . ?
C1 C2 C3 124.3(2) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 C2 107.2(2) . . ?
C4 C3 H3 126.4 . . ?
C3 C4 H4 126.4 . . ?
C3 C4 C5 107.1(2) . . ?
C5 C4 H4 126.4 . . ?
N1 C5 C4 109.9(2) . . ?
N1 C5 C6 125.6(2) . . ?
C6 C5 C4 124.5(2) . . ?
C5 C6 C61 118.4(2) . . ?
C7 C6 C5 124.3(2) . . ?
C7 C6 C61 117.3(2) . . ?
N2 C7 C6 125.8(2) . . ?
N2 C7 C8 109.8(2) . . ?
C6 C7 C8 124.2(3) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 C7 106.8(3) . . ?
C9 C8 H8 126.6 . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.5(3) . . ?
C10 C9 H9 126.2 . . ?
N2 C10 C1 125.3(2) . 2_656 ?
N2 C10 C9 109.9(2) . . ?
C1 C10 C9 124.7(3) 2_656 . ?
C12 C11 C1 120.0(3) . . ?
C12 C11 C16 120.6(3) . . ?
C16 C11 C1 119.3(3) . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 C121 121.6(2) . . ?
C13 C12 C121 119.8(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 Si1 121.6(3) . . ?
C15 C14 Si1 120.7(3) . . ?
C15 C14 C13 117.7(3) . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.5(3) . . ?
C16 C15 H15 118.7 . . ?
C11 C16 C15 118.3(3) . . ?
C11 C16 C161 121.7(2) . . ?
C15 C16 C161 120.0(3) . . ?
C62 C61 C6 119.2(3) . . ?
C66 C61 C6 119.6(3) . . ?
C66 C61 C62 121.2(3) . . ?
C61 C62 C621 121.1(3) . . ?
C63 C62 C61 118.3(3) . . ?
C63 C62 C621 120.6(3) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 C62 122.2(3) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 Si2 122.1(3) . . ?
C63 C64 C65 117.8(3) . . ?
C65 C64 Si2 120.0(3) . . ?
C64 C65 H65 118.9 . . ?
C64 C65 C66 122.1(3) . . ?
C66 C65 H65 118.9 . . ?
C61 C66 C65 118.4(3) . . ?
C61 C66 C661 121.5(2) . . ?
C65 C66 C661 120.2(3) . . ?
Si1 C91 H91A 109.5 . . ?
Si1 C91 H91B 109.5 . . ?
Si1 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si1 C92 H92A 109.5 . . ?
Si1 C92 H92B 109.5 . . ?
Si1 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si1 C93 H93A 109.5 . . ?
Si1 C93 H93B 109.5 . . ?
Si1 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si2 C94 H94A 109.5 . . ?
Si2 C94 H94B 109.5 . . ?
Si2 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si2 C95 H95A 109.5 . . ?
Si2 C95 H95B 109.5 . . ?
Si2 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si2 C96 H96A 109.5 . . ?
Si2 C96 H96B 109.5 . . ?
Si2 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C122 C121 C12 122.5(3) . . ?
C126 C121 C12 119.6(3) . . ?
C126 C121 C122 117.9(4) . . ?
C121 C122 H122 119.1 . . ?
C123 C122 C121 121.9(4) . . ?
C123 C122 H122 119.1 . . ?
C122 C123 H123 120.3 . . ?
C124 C123 C122 119.5(5) . . ?
C124 C123 H123 120.3 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.3(5) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 119.9 . . ?
C126 C125 C124 120.2(5) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 C125 120.3(5) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C162 C161 C16 120.9(3) . . ?
C162 C161 C166 117.9(4) . . ?
C166 C161 C16 121.2(3) . . ?
C161 C162 H162 119.7 . . ?
C161 C162 C163 120.6(4) . . ?
C163 C162 H162 119.7 . . ?
C162 C163 H163 119.7 . . ?
C164 C163 C162 120.7(4) . . ?
C164 C163 H163 119.7 . . ?
C163 C164 H164 120.2 . . ?
C163 C164 C165 119.6(5) . . ?
C165 C164 H164 120.2 . . ?
C164 C165 H165 120.0 . . ?
C166 C165 C164 120.0(5) . . ?
C166 C165 H165 120.0 . . ?
C161 C166 H166 119.4 . . ?
C165 C166 C161 121.3(4) . . ?
C165 C166 H166 119.4 . . ?
C622 C621 C62 122.1(3) . . ?
C626 C621 C62 119.4(4) . . ?
C626 C621 C622 118.4(4) . . ?
C621 C622 H622 119.3 . . ?
C623 C622 C621 121.3(4) . . ?
C623 C622 H622 119.3 . . ?
C622 C623 H623 119.9 . . ?
C622 C623 C624 120.2(5) . . ?
C624 C623 H623 119.9 . . ?
C623 C624 H624 120.2 . . ?
C623 C624 C625 119.6(6) . . ?
C625 C624 H624 120.2 . . ?
C624 C625 H625 119.8 . . ?
C624 C625 C626 120.5(6) . . ?
C626 C625 H625 119.8 . . ?
C621 C626 C625 120.0(5) . . ?
C621 C626 H626 120.0 . . ?
C625 C626 H626 120.0 . . ?
C662 C661 C66 121.6(3) . . ?
C666 C661 C66 121.0(3) . . ?
C666 C661 C662 117.4(3) . . ?
C661 C662 H662 119.7 . . ?
C663 C662 C661 120.5(3) . . ?
C663 C662 H662 119.7 . . ?
C662 C663 H663 119.5 . . ?
C664 C663 C662 121.0(4) . . ?
C664 C663 H663 119.5 . . ?
C663 C664 H664 120.4 . . ?
C663 C664 C665 119.1(4) . . ?
C665 C664 H664 120.4 . . ?
C664 C665 H665 119.8 . . ?
C666 C665 C664 120.3(4) . . ?
C666 C665 H665 119.8 . . ?
C661 C666 H666 119.2 . . ?
C665 C666 C661 121.6(3) . . ?
C665 C666 H666 119.2 . . ?
Cl1 C3S Cl2 113.6(5) . . ?
Cl1 C3S H3SA 108.8 . . ?
Cl1 C3S H3SB 108.8 . . ?
Cl2 C3S H3SA 108.8 . . ?
Cl2 C3S H3SB 108.8 . . ?
H3SA C3S H3SB 107.7 . . ?
H1SA C1SA H1B 66.9 . 2_656 ?
H1SA C1SA H1SA 141.1 . 2_656 ?
H1SA C1SA H1SB 109.5 . . ?
H1SA C1SA H1SB 109.5 2_656 2_656 ?
H1SA C1SA H1SB 56.3 . 2_656 ?
H1SA C1SA H1SC 109.5 . . ?
H1SA C1SA H1SC 56.3 . 2_656 ?
H1SA C1SA H1SC 109.5 2_656 2_656 ?
H1SB C1SA H1B 43.8 . 2_656 ?
H1SB C1SA H1SA 56.2 . 2_656 ?
H1SB C1SA H1SB 141.1 . 2_656 ?
H1SB C1SA H1SC 109.5 2_656 2_656 ?
H1SB C1SA H1SC 56.2 . 2_656 ?
H1SB C1SA H1SC 109.5 . . ?
H1SC C1SA H1B 134.0 . 2_656 ?
H1SC C1SA H1SA 56.3 . 2_656 ?
H1SC C1SA H1SB 56.3 . 2_656 ?
H1SC C1SA H1SC 141.1 . 2_656 ?
C2SA C1SA H1B 114.8(9) . 2_656 ?
C2SA C1SA H1SA 109.5 . . ?
C2SA C1SA H1SA 109.471(6) . 2_656 ?
C2SA C1SA H1SB 109.47(7) . 2_656 ?
C2SA C1SA H1SB 109.5 . . ?
C2SA C1SA H1SC 109.47(2) . 2_656 ?
C2SA C1SA H1SC 109.5 . . ?
N3SA C2SA C1SA 180.0 . . ?
H1A C1SB H1SD 7.2 2_656 2_656 ?
H1A C1SB H1SE 110.4 2_656 2_656 ?
H1A C1SB H1SF 102.7 2_656 2_656 ?
H1SD C1SB H1SE 109.5 . . ?
H1SD C1SB H1SF 109.5 2_656 2_656 ?
H1SD C1SB H1SF 56.3 . 2_656 ?
H1SD C1SB H1SF 109.5 . . ?
H1SE C1SB H1SF 56.3 . 2_656 ?
H1SE C1SB H1SF 109.5 2_656 2_656 ?
H1SE C1SB H1SF 109.5 . . ?
H1SF C1SB H1SF 141.1 . 2_656 ?
C2SB C1SB H1SD 109.5 . . ?
C2SB C1SB H1SE 109.5 . . ?
C2SB C1SB H1SF 109.5 . . ?
C2SB C1SB H1SF 109.468(4) . 2_656 ?
N3SB C2SB C1SB 180.000(13) . . ?
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
Fe01 O1A 1.915(9) . ?
Fe01 N1 2.068(2) . ?
Fe01 N1 2.068(2) 2_656 ?
Fe01 N2 2.068(2) . ?
Fe01 N2 2.068(2) 2_656 ?
Fe02 O1B 1.917(9) . ?
Fe02 N1 2.069(2) 2_656 ?
Fe02 N1 2.069(2) . ?
Fe02 N2 2.069(2) 2_656 ?
Fe02 N2 2.069(2) . ?
Si1 C14 1.892(3) . ?
Si1 C91 1.849(5) . ?
Si1 C92 1.849(5) . ?
Si1 C93 1.867(4) . ?
Si2 C64 1.889(3) . ?
Si2 C94 1.853(3) . ?
Si2 C95 1.856(5) . ?
Si2 C96 1.852(5) . ?
O1A H1A 0.8401 2_656 ?
O1A H1A 0.8400 . ?
O1A H1SD 0.979(5) 2_656 ?
O1A H1SE 0.979(5) 2_656 ?
O1A H1SF 0.979(5) 2_656 ?
O1B H1B 0.8400 . ?
O1B H1B 0.8401 2_656 ?
O1B H1SA 0.977(5) 2_656 ?
O1B H1SB 0.977(5) 2_656 ?
O1B H1SC 0.977(5) 2_656 ?
N1 C2 1.379(3) . ?
N1 C5 1.372(3) . ?
N2 C7 1.375(3) . ?
N2 C10 1.378(3) . ?
C1 C2 1.388(4) . ?
C1 C10 1.395(4) 2_656 ?
C1 C11 1.504(3) . ?
C2 C3 1.434(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.440(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.390(4) . ?
C6 C61 1.506(4) . ?
C7 C8 1.437(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.350(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.425(4) . ?
C11 C12 1.396(5) . ?
C11 C16 1.405(5) . ?
C12 C13 1.410(4) . ?
C12 C121 1.490(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(4) . ?
C16 C161 1.487(5) . ?
C61 C62 1.405(5) . ?
C61 C66 1.394(5) . ?
C62 C63 1.402(4) . ?
C62 C621 1.486(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(5) . ?
C64 C65 1.397(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.404(4) . ?
C66 C661 1.492(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C121 C122 1.395(5) . ?
C121 C126 1.381(6) . ?
C122 H122 0.9500 . ?
C122 C123 1.369(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.358(8) . ?
C124 H124 0.9500 . ?
C124 C125 1.385(9) . ?
C125 H125 0.9500 . ?
C125 C126 1.381(7) . ?
C126 H126 0.9500 . ?
C161 C162 1.389(5) . ?
C161 C166 1.393(5) . ?
C162 H162 0.9500 . ?
C162 C163 1.391(6) . ?
C163 H163 0.9500 . ?
C163 C164 1.362(7) . ?
C164 H164 0.9500 . ?
C164 C165 1.388(6) . ?
C165 H165 0.9500 . ?
C165 C166 1.375(6) . ?
C166 H166 0.9500 . ?
C621 C622 1.401(5) . ?
C621 C626 1.393(6) . ?
C622 H622 0.9500 . ?
C622 C623 1.374(6) . ?
C623 H623 0.9500 . ?
C623 C624 1.385(8) . ?
C624 H624 0.9500 . ?
C624 C625 1.387(9) . ?
C625 H625 0.9500 . ?
C625 C626 1.400(8) . ?
C626 H626 0.9500 . ?
C661 C662 1.393(5) . ?
C661 C666 1.391(4) . ?
C662 H662 0.9500 . ?
C662 C663 1.383(6) . ?
C663 H663 0.9500 . ?
C663 C664 1.370(6) . ?
C664 H664 0.9500 . ?
C664 C665 1.379(6) . ?
C665 H665 0.9500 . ?
C665 C666 1.370(5) . ?
C666 H666 0.9500 . ?
Cl1 C3S 1.697(11) . ?
Cl2 C3S 1.746(11) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
N3SA C2SA 1.150(15) . ?
C1SA H1SA 0.9800 . ?
C1SA H1SA 0.9800 2_656 ?
C1SA H1SB 0.9800 . ?
C1SA H1SB 0.9801 2_656 ?
C1SA H1SC 0.9800 . ?
C1SA H1SC 0.9800(13) 2_656 ?
C1SA C2SA 1.56(2) . ?
N3SB C2SB 1.171(15) . ?
C1SB H1SD 0.9799 2_656 ?
C1SB H1SD 0.9800 . ?
C1SB H1SE 0.9800 . ?
C1SB H1SE 0.9799 2_656 ?
C1SB H1SF 0.9800 2_656 ?
C1SB H1SF 0.9800 . ?
C1SB C2SB 1.58(2) . ?
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
Fe01 N1 C2 C1 17.3(4) . . . . ?
Fe01 N1 C2 C3 -162.3(2) . . . . ?
Fe01 N1 C5 C4 162.4(2) . . . . ?
Fe01 N1 C5 C6 -17.3(4) . . . . ?
Fe01 N2 C7 C6 21.4(4) . . . . ?
Fe01 N2 C7 C8 -162.1(2) . . . . ?
Fe01 N2 C10 C1 -13.7(4) . . . 2_656 ?
Fe01 N2 C10 C9 162.5(2) . . . . ?
Fe02 N1 C2 C1 -17.4(4) . . . . ?
Fe02 N1 C2 C3 162.9(2) . . . . ?
Fe02 N1 C5 C4 -162.7(2) . . . . ?
Fe02 N1 C5 C6 17.5(4) . . . . ?
Fe02 N2 C7 C6 -13.3(4) . . . . ?
Fe02 N2 C7 C8 163.3(2) . . . . ?
Fe02 N2 C10 C1 21.1(4) . . . 2_656 ?
Fe02 N2 C10 C9 -162.6(2) . . . . ?
Si1 C14 C15 C16 -176.6(2) . . . . ?
Si2 C64 C65 C66 -177.2(2) . . . . ?
N1 C2 C3 C4 0.3(4) . . . . ?
N1 C5 C6 C7 -2.7(5) . . . . ?
N1 C5 C6 C61 178.3(3) . . . . ?
N2 C7 C8 C9 -1.4(4) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . . ?
C1 C11 C12 C13 -176.6(3) . . . . ?
C1 C11 C12 C121 1.9(4) . . . . ?
C1 C11 C16 C15 178.1(3) . . . . ?
C1 C11 C16 C161 -1.4(4) . . . . ?
C2 N1 C5 C4 0.0(3) . . . . ?
C2 N1 C5 C6 -179.7(3) . . . . ?
C2 C1 C11 C12 73.7(4) . . . . ?
C2 C1 C11 C16 -104.4(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 N1 0.2(3) . . . . ?
C3 C4 C5 C6 179.9(3) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C4 C5 C6 C61 -1.4(4) . . . . ?
C5 N1 C2 C1 179.5(3) . . . . ?
C5 N1 C2 C3 -0.2(3) . . . . ?
C5 C6 C7 N2 0.4(5) . . . . ?
C5 C6 C7 C8 -175.7(3) . . . . ?
C5 C6 C61 C62 77.0(4) . . . . ?
C5 C6 C61 C66 -103.3(3) . . . . ?
C6 C7 C8 C9 175.2(3) . . . . ?
C6 C61 C62 C63 179.4(3) . . . . ?
C6 C61 C62 C621 -3.0(4) . . . . ?
C6 C61 C66 C65 -177.9(2) . . . . ?
C6 C61 C66 C661 2.9(4) . . . . ?
C7 N2 C10 C1 -175.6(3) . . . 2_656 ?
C7 N2 C10 C9 0.7(4) . . . . ?
C7 C6 C61 C62 -102.1(3) . . . . ?
C7 C6 C61 C66 77.6(4) . . . . ?
C7 C8 C9 C10 1.8(4) . . . . ?
C8 C9 C10 N2 -1.6(4) . . . . ?
C8 C9 C10 C1 174.7(3) . . . 2_656 ?
C10 N2 C7 C6 -176.2(3) . . . . ?
C10 N2 C7 C8 0.4(3) . . . . ?
C10 C1 C2 N1 -2.2(5) 2_656 . . . ?
C10 C1 C2 C3 177.4(3) 2_656 . . . ?
C10 C1 C11 C12 -105.0(3) 2_656 . . . ?
C10 C1 C11 C16 76.8(4) 2_656 . . . ?
C11 C1 C2 N1 179.1(3) . . . . ?
C11 C1 C2 C3 -1.3(4) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
C11 C12 C121 C122 52.8(5) . . . . ?
C11 C12 C121 C126 -127.4(4) . . . . ?
C11 C16 C161 C162 -116.5(4) . . . . ?
C11 C16 C161 C166 62.6(4) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
C12 C11 C16 C161 -179.5(3) . . . . ?
C12 C13 C14 Si1 178.1(2) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C12 C121 C122 C123 -178.3(3) . . . . ?
C12 C121 C126 C125 178.3(4) . . . . ?
C13 C12 C121 C122 -128.7(3) . . . . ?
C13 C12 C121 C126 51.1(5) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C14 C15 C16 C161 178.0(3) . . . . ?
C15 C16 C161 C162 64.1(4) . . . . ?
C15 C16 C161 C166 -116.8(3) . . . . ?
C16 C11 C12 C13 1.5(4) . . . . ?
C16 C11 C12 C121 180.0(3) . . . . ?
C16 C161 C162 C163 178.9(4) . . . . ?
C16 C161 C166 C165 180.0(4) . . . . ?
C61 C6 C7 N2 179.4(3) . . . . ?
C61 C6 C7 C8 3.3(5) . . . . ?
C61 C62 C63 C64 -1.1(4) . . . . ?
C61 C62 C621 C622 60.9(4) . . . . ?
C61 C62 C621 C626 -117.5(4) . . . . ?
C61 C66 C661 C662 -121.7(3) . . . . ?
C61 C66 C661 C666 59.2(4) . . . . ?
C62 C61 C66 C65 1.8(4) . . . . ?
C62 C61 C66 C661 -177.3(3) . . . . ?
C62 C63 C64 Si2 178.7(2) . . . . ?
C62 C63 C64 C65 1.0(4) . . . . ?
C62 C621 C622 C623 -177.2(4) . . . . ?
C62 C621 C626 C625 175.9(5) . . . . ?
C63 C62 C621 C622 -121.5(4) . . . . ?
C63 C62 C621 C626 60.1(5) . . . . ?
C63 C64 C65 C66 0.5(4) . . . . ?
C64 C65 C66 C61 -1.9(4) . . . . ?
C64 C65 C66 C661 177.3(3) . . . . ?
C65 C66 C661 C662 59.2(4) . . . . ?
C65 C66 C661 C666 -119.9(3) . . . . ?
C66 C61 C62 C63 -0.4(4) . . . . ?
C66 C61 C62 C621 177.3(3) . . . . ?
C66 C661 C662 C663 179.2(4) . . . . ?
C66 C661 C666 C665 -179.5(4) . . . . ?
C91 Si1 C14 C13 25.2(3) . . . . ?
C91 Si1 C14 C15 -156.9(3) . . . . ?
C92 Si1 C14 C13 145.5(3) . . . . ?
C92 Si1 C14 C15 -36.6(3) . . . . ?
C93 Si1 C14 C13 -95.2(3) . . . . ?
C93 Si1 C14 C15 82.8(3) . . . . ?
C94 Si2 C64 C63 -100.4(3) . . . . ?
C94 Si2 C64 C65 77.3(3) . . . . ?
C95 Si2 C64 C63 19.5(3) . . . . ?
C95 Si2 C64 C65 -162.9(3) . . . . ?
C96 Si2 C64 C63 138.2(3) . . . . ?
C96 Si2 C64 C65 -44.2(3) . . . . ?
C121 C12 C13 C14 179.9(3) . . . . ?
C121 C122 C123 C124 -0.7(6) . . . . ?
C122 C121 C126 C125 -1.9(6) . . . . ?
C122 C123 C124 C125 -0.6(8) . . . . ?
C123 C124 C125 C126 0.5(9) . . . . ?
C124 C125 C126 C121 0.8(8) . . . . ?
C126 C121 C122 C123 1.9(6) . . . . ?
C161 C162 C163 C164 1.4(7) . . . . ?
C162 C161 C166 C165 -0.9(6) . . . . ?
C162 C163 C164 C165 -1.5(8) . . . . ?
C163 C164 C165 C166 0.4(7) . . . . ?
C164 C165 C166 C161 0.9(7) . . . . ?
C166 C161 C162 C163 -0.2(6) . . . . ?
C621 C62 C63 C64 -178.8(3) . . . . ?
C621 C622 C623 C624 0.2(7) . . . . ?
C622 C621 C626 C625 -2.6(7) . . . . ?
C622 C623 C624 C625 -0.4(9) . . . . ?
C623 C624 C625 C626 -1.0(10) . . . . ?
C624 C625 C626 C621 2.5(9) . . . . ?
C626 C621 C622 C623 1.3(6) . . . . ?
C661 C662 C663 C664 1.0(7) . . . . ?
C662 C661 C666 C665 1.4(6) . . . . ?
C662 C663 C664 C665 -0.1(8) . . . . ?
C663 C664 C665 C666 -0.2(8) . . . . ?
C664 C665 C666 C661 -0.5(7) . . . . ?
C666 C661 C662 C663 -1.6(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9995 1.0003 -1.0007 0.0403 0.1550 -0.0839
1.0020 -2.0001 -1.9993 0.0096 -0.0273 0.2781
-1.0020 2.0001 1.9993 -0.0096 0.0273 -0.2781
0.0007 0.0001 -1.0000 0.0008 0.0602 0.0325
-0.9991 2.0006 -2.0009 -0.0064 0.2681 -0.1480
0.9991 -2.0006 2.0009 0.0064 -0.2681 0.1480
0.9998 -2.0005 1.0008 0.0072 -0.2079 0.1805
-0.0011 -1.0005 2.0003 0.0459 -0.1733 0.0315
0.0011 1.0005 -2.0003 -0.0459 0.1733 -0.0315
0.0003 1.0004 -1.0002 -0.0467 0.1131 -0.0641
-0.0003 -1.0004 1.0002 0.0467 -0.1131 0.0641
0.0000 -2.0006 1.0004 0.0942 -0.1660 0.1607
1.0005 2.0008 -2.0000 -0.1805 0.1844 -0.1083
0.0004 -1.0002 0.0002 0.0475 -0.0529 0.0966
-1.0005 -2.0008 2.0000 0.1805 -0.1844 0.1083
0.0014 -2.0003 -0.9997 0.0959 -0.0456 0.2257
-0.9991 -2.0005 -0.0001 0.1821 -0.0640 0.1733
-2.0007 -1.0007 1.9993 0.2200 -0.0896 -0.0081
-1.9996 -2.0008 0.9994 0.2683 -0.0823 0.1210
0.9991 2.0005 0.0001 -0.1821 0.0640 -0.1733
-0.0014 2.0003 0.9997 -0.0959 0.0456 -0.2257
-0.9998 -0.0001 -0.0005 0.0870 0.0419 -0.0198
0.9998 0.0001 0.0005 -0.0870 -0.0419 0.0198
0.0011 -1.0001 -0.9999 0.0483 0.0073 0.1291
-1.9982 -2.0005 -1.0007 0.2699 0.0381 0.1860
-0.0011 1.0001 0.9999 -0.0483 -0.0073 -0.1291
0.0018 -1.0000 -1.9999 0.0491 0.0675 0.1616
-0.0018 1.0000 1.9999 -0.0491 -0.0675 -0.1616
