#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:26:50 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717967.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_7717967
loop_
_publ_author_name
'Tiwari, Nikhil Ji'
'Misra, Rajneesh'
_publ_section_title
;
 Design, synthesis, and redox properties of ferrocene-functionalized
 phenothiazine and phenothiazine sulfone isomers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4366
_journal_page_last               4379
_journal_paper_doi               10.1039/d4dt02821j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C28 H21 Fe N S'
_chemical_formula_sum            'C28 H21 Fe N S'
_chemical_formula_weight         459.40
_chemical_name_systematic        Phenothiazine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_block_doi                 10.5517/ccdc.csd.cc2j0pqz
_audit_creation_date             2023-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-21 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.722(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3068(4)
_cell_length_b                   13.9523(2)
_cell_length_c                   19.3646(5)
_cell_measurement_reflns_used    10174
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.9250
_cell_measurement_theta_min      3.5660
_cell_volume                     4261.14(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9066
_diffrn_measured_fraction_theta_max 0.9028
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  59.00   0.75   20.00    --   18.01-107.00 -89.00   96
  2  ω    -65.00 -38.75   0.75   20.00    --  -19.26 107.00   8.00   35
  3  ω     35.00  91.25   0.75   20.00    --   18.01 178.00 -90.00   75
  4  ω    -45.00 -18.00   0.75   20.00    --   18.01 -37.00-120.00   36
  5  ω    -51.00  38.25   0.75   20.00    --   18.01 -57.00 -30.00  119
  6  ω      8.00  75.50   0.75   20.00    --   18.01  37.00 150.00   90
  7  ω    -52.00  35.00   0.75   20.00    --   18.01 -37.00   0.00  116
  8  ω     37.00  69.25   0.75   20.00    --   18.01 178.00   0.00   43
  9  ω     14.00  49.25   0.75   20.00    --  -19.26-145.00 -99.38   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42362
_diffrn_reflns_theta_full        29.1471
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.4321
_exptl_crystal_description       block
_exptl_crystal_F_000             1908.3972
_exptl_crystal_size_max          1.32
_exptl_crystal_size_mid          1.25
_exptl_crystal_size_min          1.02
_refine_diff_density_max         0.5974
_refine_diff_density_min         -0.6994
_refine_diff_density_rms         0.1264
_refine_ls_d_res_high            0.7296
_refine_ls_d_res_low             6.9627
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0723
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0723
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+2.6888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -21
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -14
_reflns_number_gt                6162
_reflns_number_total             10390
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02821j2.cif
_cod_data_source_block           n_1
_cod_depositor_comments
'Adding full bibliography for 7717967--7717972.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7717967
_olex2_refinement_description
;
;
_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
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-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_refinement_flags_posn
Fe01 Fe 0.39837(3) 0.29672(3) 0.38736(3) 0.04504(15) Uani 1.000000 .
Fe02 Fe 0.62029(3) 0.34126(3) 0.10953(3) 0.04497(15) Uani 1.000000 .
S003 S 0.98402(6) 0.47993(8) 0.37873(6) 0.0731(3) Uani 1.000000 .
S004 S 0.04147(7) 0.14064(8) 0.13129(7) 0.0769(4) Uani 1.000000 .
N005 N 0.84710(15) 0.51546(17) 0.24055(15) 0.0423(6) Uani 1.000000 .
N006 N 0.17320(16) 0.11342(18) 0.27567(16) 0.0483(7) Uani 1.000000 .
C007 C 0.28513(19) 0.1114(2) 0.39097(18) 0.0413(7) Uani 1.000000 .
C008 C 0.8178(2) 0.50324(19) 0.30182(18) 0.0405(7) Uani 1.000000 .
C009 C 0.73831(18) 0.5260(2) 0.12431(18) 0.0393(7) Uani 1.000000 .
C00A C 0.79506(18) 0.5691(2) 0.18176(18) 0.0388(7) Uani 1.000000 .
C00B C 0.0929(2) 0.1473(2) 0.2792(2) 0.0456(8) Uani 1.000000 .
C00C C 0.92439(18) 0.4767(2) 0.2325(2) 0.0432(8) Uani 1.000000 .
C00D C 0.29690(19) 0.2160(2) 0.3970(2) 0.0451(8) Uani 1.000000 .
C00E C 0.22515(19) 0.0650(2) 0.33720(19) 0.0449(8) Uani 1.000000 .
C00F C 0.72699(19) 0.4217(2) 0.11508(19) 0.0435(8) Uani 1.000000 .
C00G C 0.7319(2) 0.5111(2) 0.2990(2) 0.0474(8) Uani 1.000000 .
H00G H 0.6934(2) 0.5224(2) 0.2554(2) 0.0569(10) Uiso 1.000000 R
C00H C 0.2054(2) 0.1233(2) 0.2153(2) 0.0473(8) Uani 1.000000 .
C00I C 0.9365(2) 0.4614(2) 0.1648(2) 0.0499(9) Uani 1.000000 .
H00I H 0.8933(2) 0.4757(2) 0.1245(2) 0.0599(10) Uiso 1.000000 R
C00J C 0.6936(2) 0.5872(2) 0.0706(2) 0.0519(9) Uani 1.000000 .
H00J H 0.6552(2) 0.5610(2) 0.0312(2) 0.0623(11) Uiso 1.000000 R
C00K C 0.8734(2) 0.4832(2) 0.3686(2) 0.0510(9) Uani 1.000000 .
C00L C 0.8055(2) 0.6677(2) 0.1853(2) 0.0537(9) Uani 1.000000 .
H00L H 0.8436(2) 0.6949(2) 0.2244(2) 0.0645(11) Uiso 1.000000 R
C00M C 0.9894(2) 0.4526(2) 0.2916(2) 0.0498(9) Uani 1.000000 .
C00N C 0.0290(2) 0.1639(2) 0.2171(2) 0.0517(9) Uani 1.000000 .
C00O C 0.27173(19) 0.2886(2) 0.3439(2) 0.0522(9) Uani 1.000000 .
H00O H 0.24532(19) 0.2780(2) 0.2960(2) 0.0626(11) Uiso 1.000000 R
C00P C 0.7026(3) 0.5025(2) 0.3596(2) 0.0577(10) Uani 1.000000 .
H00P H 0.6451(3) 0.5097(2) 0.3565(2) 0.0693(12) Uiso 1.000000 R
C00Q C 0.3337(2) 0.0531(3) 0.4453(2) 0.0582(10) Uani 1.000000 .
H00Q H 0.3759(2) 0.0812(3) 0.4811(2) 0.0699(12) Uiso 1.000000 R
C00R C 0.74279(19) 0.3466(2) 0.1669(2) 0.0523(9) Uani 1.000000 .
H00R H 0.76175(19) 0.3547(2) 0.2160(2) 0.0627(11) Uiso 1.000000 R
C00S C 0.1529(2) 0.1414(2) 0.1472(2) 0.0537(9) Uani 1.000000 .
C00T C 0.0763(2) 0.1647(2) 0.3443(2) 0.0558(10) Uani 1.000000 .
H00T H 0.1189(2) 0.1551(2) 0.3859(2) 0.0670(11) Uiso 1.000000 R
C00U C 0.2922(2) 0.1156(2) 0.2212(2) 0.0536(9) Uani 1.000000 .
H00U H 0.3285(2) 0.1031(2) 0.2657(2) 0.0643(11) Uiso 1.000000 R
C00V C 0.7045(2) 0.6847(3) 0.0744(2) 0.0642(11) Uani 1.000000 .
H00V H 0.6738(2) 0.7233(3) 0.0377(2) 0.0770(13) Uiso 1.000000 R
C00W C 0.2743(3) 0.1458(2) 0.0972(3) 0.0690(12) Uani 1.000000 .
H00W H 0.2970(3) 0.1541(2) 0.0582(3) 0.0828(14) Uiso 1.000000 R
C00X C 1.0126(2) 0.4250(2) 0.1570(2) 0.0626(11) Uani 1.000000 .
H00X H 1.0208(2) 0.4170(2) 0.1116(2) 0.0751(13) Uiso 1.000000 R
C00Y C 0.1888(3) 0.1531(2) 0.0896(2) 0.0667(11) Uani 1.000000 .
H00Y H 0.1537(3) 0.1663(2) 0.0447(2) 0.0800(14) Uiso 1.000000 R
C00Z C 0.7603(3) 0.7258(3) 0.1316(2) 0.0664(11) Uani 1.000000 .
H00Z H 0.7675(3) 0.7919(3) 0.1342(2) 0.0796(14) Uiso 1.000000 R
C010 C 0.3256(3) 0.1261(2) 0.1632(2) 0.0621(10) Uani 1.000000 .
H010 H 0.3837(3) 0.1196(2) 0.1689(2) 0.0745(13) Uiso 1.000000 R
C011 C 0.2130(2) -0.0335(2) 0.3396(2) 0.0653(11) Uani 1.000000 .
H011 H 0.1723(2) -0.0631(2) 0.3035(2) 0.0783(13) Uiso 1.000000 R
C012 C 1.0643(2) 0.4140(2) 0.2820(3) 0.0640(11) Uani 1.000000 .
H012 H 1.1072(2) 0.3970(2) 0.3218(3) 0.0768(14) Uiso 1.000000 R
C013 C 0.3353(2) 0.2661(3) 0.4618(2) 0.0668(11) Uani 1.000000 .
H013 H 0.3584(2) 0.2376(3) 0.5058(2) 0.0801(13) Uiso 1.000000 R
C014 C 0.6987(2) 0.3756(3) 0.0470(2) 0.0678(11) Uani 1.000000 .
H014 H 0.6833(2) 0.4063(3) 0.0029(2) 0.0814(14) Uiso 1.000000 R
C015 C -0.0028(2) 0.1961(3) 0.3490(3) 0.0680(12) Uani 1.000000 .
H015 H -0.0136(2) 0.2062(3) 0.3933(3) 0.0816(14) Uiso 1.000000 R
C016 C 0.5162(2) 0.3554(3) 0.4131(3) 0.0752(13) Uani 1.000000 .
H016 H 0.5355(2) 0.4036(3) 0.4465(3) 0.0903(16) Uiso 1.000000 R
C017 C 1.0761(2) 0.4005(3) 0.2157(3) 0.0676(12) Uani 1.000000 .
H017 H 1.1267(2) 0.3750(3) 0.2101(3) 0.0812(14) Uiso 1.000000 R
C018 C 0.8425(3) 0.4732(3) 0.4279(2) 0.0688(11) Uani 1.000000 .
H018 H 0.8800(3) 0.4592(3) 0.4717(2) 0.0825(14) Uiso 1.000000 R
C019 C 0.7581(3) 0.4833(2) 0.4244(2) 0.0689(11) Uani 1.000000 .
H019 H 0.7385(3) 0.4773(2) 0.4653(2) 0.0826(14) Uiso 1.000000 R
C01A C 0.3212(3) -0.0435(3) 0.4472(3) 0.0727(12) Uani 1.000000 .
H01A H 0.3541(3) -0.0796(3) 0.4844(3) 0.0872(15) Uiso 1.000000 R
C01B C 0.5287(2) 0.2688(3) 0.1424(3) 0.0740(13) Uani 1.000000 .
H01B H 0.5336(2) 0.2089(3) 0.1640(3) 0.0888(16) Uiso 1.000000 R
C01C C 0.4780(3) 0.3690(3) 0.3406(3) 0.0746(13) Uani 1.000000 .
H01C H 0.4676(3) 0.4280(3) 0.3176(3) 0.0895(15) Uiso 1.000000 R
C01D C -0.0493(2) 0.1979(2) 0.2219(3) 0.0678(12) Uani 1.000000 .
H01D H -0.0911(2) 0.2111(2) 0.1804(3) 0.0813(14) Uiso 1.000000 R
C01E C 0.7248(2) 0.2580(2) 0.1310(3) 0.0673(12) Uani 1.000000 .
H01E H 0.7298(2) 0.1980(2) 0.1526(3) 0.0807(15) Uiso 1.000000 R
C01F C 0.6984(3) 0.2752(3) 0.0581(3) 0.0803(14) Uani 1.000000 .
H01F H 0.6832(3) 0.2289(3) 0.0226(3) 0.0964(17) Uiso 1.000000 R
C01G C 0.2935(2) 0.3794(2) 0.3760(3) 0.0700(13) Uani 1.000000 .
H01G H 0.2836(2) 0.4384(2) 0.3530(3) 0.0839(15) Uiso 1.000000 R
C01H C 0.2608(3) -0.0876(3) 0.3951(3) 0.0791(14) Uani 1.000000 .
H01H H 0.2520(3) -0.1533(3) 0.3969(3) 0.0949(17) Uiso 1.000000 R
C01I C -0.0658(2) 0.2122(3) 0.2867(3) 0.0746(14) Uani 1.000000 .
H01I H -0.1192(2) 0.2328(3) 0.2892(3) 0.0895(16) Uiso 1.000000 R
C01J C 0.3325(3) 0.3647(3) 0.4482(3) 0.0781(14) Uani 1.000000 .
H01J H 0.3531(3) 0.4124(3) 0.4816(3) 0.0937(16) Uiso 1.000000 R
C01K C 0.4578(3) 0.2794(4) 0.3080(3) 0.0868(15) Uani 1.000000 .
H01K H 0.4314(3) 0.2682(4) 0.2602(3) 0.1041(19) Uiso 1.000000 R
C01L C 0.5458(3) 0.3559(4) 0.1781(3) 0.0861(15) Uani 1.000000 .
H01L H 0.5651(3) 0.3650(4) 0.2271(3) 0.1033(18) Uiso 1.000000 R
C01M C 0.5204(2) 0.2564(3) 0.4269(3) 0.0936(18) Uani 1.000000 .
H01M H 0.5424(2) 0.2270(3) 0.4708(3) 0.112(2) Uiso 1.000000 R
C01N C 0.5032(3) 0.2854(4) 0.0692(3) 0.0953(17) Uani 1.000000 .
H01N H 0.4883(3) 0.2385(4) 0.0341(3) 0.114(2) Uiso 1.000000 R
C01O C 0.4848(3) 0.2102(3) 0.3611(4) 0.0923(18) Uani 1.000000 .
H01O H 0.4801(3) 0.1442(3) 0.3542(4) 0.111(2) Uiso 1.000000 R
C01P C 0.5037(3) 0.3816(5) 0.0576(4) 0.122(3) Uani 1.000000 .
H01P H 0.4906(3) 0.4115(5) 0.0132(4) 0.147(3) Uiso 1.000000 R
C01Q C 0.5277(3) 0.4283(3) 0.1245(4) 0.110(2) Uani 1.000000 .
H01Q H 0.5310(3) 0.4942(3) 0.1321(4) 0.132(3) Uiso 1.000000 R
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'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'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'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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'
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
C00O Fe01 C00D 41.04(13) . . ?
C013 Fe01 C00D 41.26(14) . . ?
C013 Fe01 C00O 68.54(17) . . ?
C016 Fe01 C00D 159.20(18) . . ?
C016 Fe01 C00O 157.75(15) . . ?
C016 Fe01 C013 122.17(19) . . ?
C01C Fe01 C00D 159.50(18) . . ?
C01C Fe01 C00O 122.84(18) . . ?
C01C Fe01 C013 157.51(17) . . ?
C01C Fe01 C016 40.24(17) . . ?
C01G Fe01 C00D 69.16(14) . . ?
C01G Fe01 C00O 40.86(14) . . ?
C01G Fe01 C013 68.24(19) . . ?
C01G Fe01 C016 121.11(16) . . ?
C01G Fe01 C01C 106.64(18) . . ?
C01J Fe01 C00D 69.11(15) . . ?
C01J Fe01 C00O 68.37(18) . . ?
C01J Fe01 C013 40.55(16) . . ?
C01J Fe01 C016 106.13(19) . . ?
C01J Fe01 C01C 121.47(18) . . ?
C01J Fe01 C01G 40.35(18) . . ?
C01K Fe01 C00D 123.78(16) . . ?
C01K Fe01 C00O 108.14(19) . . ?
C01K Fe01 C013 160.76(18) . . ?
C01K Fe01 C016 68.3(2) . . ?
C01K Fe01 C01C 40.38(16) . . ?
C01K Fe01 C01G 122.5(2) . . ?
C01K Fe01 C01J 157.6(2) . . ?
C01M Fe01 C00D 123.54(16) . . ?
C01M Fe01 C00O 160.62(16) . . ?
C01M Fe01 C013 107.6(2) . . ?
C01M Fe01 C016 40.58(16) . . ?
C01M Fe01 C01C 68.1(2) . . ?
C01M Fe01 C01G 157.1(2) . . ?
C01M Fe01 C01J 121.9(2) . . ?
C01M Fe01 C01K 68.9(2) . . ?
C01O Fe01 C00D 109.03(16) . . ?
C01O Fe01 C00O 124.46(18) . . ?
C01O Fe01 C013 124.7(2) . . ?
C01O Fe01 C016 67.98(18) . . ?
C01O Fe01 C01C 67.53(19) . . ?
C01O Fe01 C01G 159.6(3) . . ?
C01O Fe01 C01J 159.6(3) . . ?
C01O Fe01 C01K 40.4(2) . . ?
C01O Fe01 C01M 41.0(2) . . ?
C00R Fe02 C00F 41.00(13) . . ?
C014 Fe02 C00F 41.16(14) . . ?
C014 Fe02 C00R 68.61(17) . . ?
C01B Fe02 C00F 159.42(18) . . ?
C01B Fe02 C00R 123.17(17) . . ?
C01B Fe02 C014 158.07(18) . . ?
C01E Fe02 C00F 69.08(13) . . ?
C01E Fe02 C00R 40.91(14) . . ?
C01E Fe02 C014 68.34(18) . . ?
C01E Fe02 C01B 107.38(17) . . ?
C01F Fe02 C00F 69.11(14) . . ?
C01F Fe02 C00R 68.34(18) . . ?
C01F Fe02 C014 40.86(16) . . ?
C01F Fe02 C01B 122.07(18) . . ?
C01F Fe02 C01E 40.15(18) . . ?
C01L Fe02 C00F 123.60(17) . . ?
C01L Fe02 C00R 108.0(2) . . ?
C01L Fe02 C014 160.34(18) . . ?
C01L Fe02 C01B 40.05(17) . . ?
C01L Fe02 C01E 122.7(2) . . ?
C01L Fe02 C01F 157.6(2) . . ?
C01N Fe02 C00F 159.20(18) . . ?
C01N Fe02 C00R 157.98(17) . . ?
C01N Fe02 C014 122.4(2) . . ?
C01N Fe02 C01B 40.07(18) . . ?
C01N Fe02 C01E 121.45(19) . . ?
C01N Fe02 C01F 106.5(2) . . ?
C01N Fe02 C01L 68.2(2) . . ?
C01P Fe02 C00F 124.03(18) . . ?
C01P Fe02 C00R 161.4(2) . . ?
C01P Fe02 C014 107.3(2) . . ?
C01P Fe02 C01B 67.5(2) . . ?
C01P Fe02 C01E 156.1(3) . . ?
C01P Fe02 C01F 121.2(3) . . ?
C01P Fe02 C01L 69.4(3) . . ?
C01P Fe02 C01N 39.62(19) . . ?
C01Q Fe02 C00F 108.64(16) . . ?
C01Q Fe02 C00R 124.7(2) . . ?
C01Q Fe02 C014 123.5(2) . . ?
C01Q Fe02 C01B 67.55(18) . . ?
C01Q Fe02 C01E 160.5(3) . . ?
C01Q Fe02 C01F 158.7(3) . . ?
C01Q Fe02 C01L 41.3(2) . . ?
C01Q Fe02 C01N 67.7(2) . . ?
C01Q Fe02 C01P 41.3(2) . . ?
C00M S003 C00K 101.44(17) . . ?
C00S S004 C00N 101.31(18) . . ?
C00A N005 C008 118.3(2) . . ?
C00C N005 C008 123.5(3) . . ?
C00C N005 C00A 118.2(3) . . ?
C00E N006 C00B 118.3(3) . . ?
C00H N006 C00B 123.8(3) . . ?
C00H N006 C00E 117.9(3) . . ?
C00E C007 C00D 124.9(3) . . ?
C00Q C007 C00D 118.5(3) . . ?
C00Q C007 C00E 116.5(3) . . ?
C00G C008 N005 121.0(3) . . ?
C00K C008 N005 121.7(3) . . ?
C00K C008 C00G 117.3(3) . . ?
C00F C009 C00A 124.2(3) . . ?
C00J C009 C00A 116.5(3) . . ?
C00J C009 C00F 119.2(3) . . ?
C009 C00A N005 123.0(3) . . ?
C00L C00A N005 115.8(3) . . ?
C00L C00A C009 121.2(3) . . ?
C00N C00B N006 120.8(4) . . ?
C00T C00B N006 120.3(3) . . ?
C00T C00B C00N 118.9(3) . . ?
C00I C00C N005 120.4(3) . . ?
C00M C00C N005 121.1(3) . . ?
C00M C00C C00I 118.5(3) . . ?
C007 C00D Fe01 129.0(2) . . ?
C00O C00D Fe01 68.58(18) . . ?
C00O C00D C007 129.7(3) . . ?
C013 C00D Fe01 68.2(2) . . ?
C013 C00D C007 124.9(3) . . ?
C013 C00D C00O 105.4(3) . . ?
C007 C00E N006 123.6(3) . . ?
C011 C00E N006 115.6(3) . . ?
C011 C00E C007 120.8(3) . . ?
C009 C00F Fe02 128.8(2) . . ?
C00R C00F Fe02 68.57(17) . . ?
C00R C00F C009 130.2(3) . . ?
C014 C00F Fe02 68.68(18) . . ?
C014 C00F C009 123.8(3) . . ?
C014 C00F C00R 106.0(3) . . ?
C00P C00G C008 121.5(3) . . ?
C00S C00H N006 122.2(3) . . ?
C00U C00H N006 120.6(3) . . ?
C00U C00H C00S 117.1(4) . . ?
C00X C00I C00C 120.3(4) . . ?
C00V C00J C009 122.0(3) . . ?
C008 C00K S003 120.6(3) . . ?
C018 C00K S003 119.1(3) . . ?
C018 C00K C008 120.2(3) . . ?
C00Z C00L C00A 120.8(3) . . ?
C00C C00M S003 121.7(3) . . ?
C012 C00M S003 118.2(3) . . ?
C012 C00M C00C 119.8(4) . . ?
C00B C00N S004 123.0(3) . . ?
C01D C00N S004 117.2(3) . . ?
C01D C00N C00B 119.8(4) . . ?
C00D C00O Fe01 70.38(18) . . ?
C01G C00O Fe01 69.6(2) . . ?
C01G C00O C00D 108.9(4) . . ?
C019 C00P C00G 120.3(4) . . ?
C01A C00Q C007 122.2(4) . . ?
C00F C00R Fe02 70.43(18) . . ?
C01E C00R Fe02 69.2(2) . . ?
C01E C00R C00F 108.6(4) . . ?
C00H C00S S004 121.2(3) . . ?
C00Y C00S S004 119.0(3) . . ?
C00Y C00S C00H 119.6(4) . . ?
C015 C00T C00B 121.2(4) . . ?
C010 C00U C00H 121.9(4) . . ?
C00Z C00V C00J 120.6(3) . . ?
C010 C00W C00Y 118.8(4) . . ?
C017 C00X C00I 120.7(4) . . ?
C00W C00Y C00S 121.9(4) . . ?
C00V C00Z C00L 118.9(3) . . ?
C00W C010 C00U 120.6(4) . . ?
C01H C011 C00E 120.7(4) . . ?
C017 C012 C00M 121.3(4) . . ?
C00D C013 Fe01 70.6(2) . . ?
C01J C013 Fe01 69.8(2) . . ?
C01J C013 C00D 109.2(4) . . ?
C00F C014 Fe02 70.2(2) . . ?
C01F C014 Fe02 69.5(2) . . ?
C01F C014 C00F 108.4(4) . . ?
C01I C015 C00T 119.3(4) . . ?
C01C C016 Fe01 69.8(2) . . ?
C01M C016 Fe01 69.4(2) . . ?
C01M C016 C01C 108.2(4) . . ?
C012 C017 C00X 119.3(4) . . ?
C019 C018 C00K 121.7(4) . . ?
C018 C019 C00P 119.1(4) . . ?
C01H C01A C00Q 120.7(4) . . ?
C01L C01B Fe02 69.6(2) . . ?
C01N C01B Fe02 69.7(2) . . ?
C01N C01B C01L 109.4(4) . . ?
C016 C01C Fe01 69.9(2) . . ?
C01K C01C Fe01 69.7(2) . . ?
C01K C01C C016 109.0(4) . . ?
C01I C01D C00N 120.8(4) . . ?
C00R C01E Fe02 69.87(19) . . ?
C01F C01E Fe02 70.4(2) . . ?
C01F C01E C00R 108.7(4) . . ?
C014 C01F Fe02 69.7(2) . . ?
C01E C01F Fe02 69.5(2) . . ?
C01E C01F C014 108.3(4) . . ?
C00O C01G Fe01 69.49(18) . . ?
C01J C01G Fe01 69.6(2) . . ?
C01J C01G C00O 107.9(4) . . ?
C01A C01H C011 119.1(4) . . ?
C01D C01I C015 120.0(4) . . ?
C013 C01J Fe01 69.6(2) . . ?
C01G C01J Fe01 70.1(2) . . ?
C01G C01J C013 108.5(4) . . ?
C01C C01K Fe01 69.9(2) . . ?
C01O C01K Fe01 69.3(3) . . ?
C01O C01K C01C 107.0(5) . . ?
C01B C01L Fe02 70.3(2) . . ?
C01Q C01L Fe02 69.0(3) . . ?
C01Q C01L C01B 106.2(5) . . ?
C016 C01M Fe01 70.0(2) . . ?
C01O C01M Fe01 69.3(2) . . ?
C01O C01M C016 106.7(5) . . ?
C01B C01N Fe02 70.3(2) . . ?
C01P C01N Fe02 68.9(3) . . ?
C01P C01N C01B 108.6(5) . . ?
C01K C01O Fe01 70.2(2) . . ?
C01M C01O Fe01 69.7(2) . . ?
C01M C01O C01K 109.1(4) . . ?
C01N C01P Fe02 71.5(3) . . ?
C01Q C01P Fe02 70.2(3) . . ?
C01Q C01P C01N 108.3(6) . . ?
C01L C01Q Fe02 69.7(2) . . ?
C01P C01Q Fe02 68.5(3) . . ?
C01P C01Q C01L 107.3(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
Fe01 C00D 2.049(3) . ?
Fe01 C00O 2.025(3) . ?
Fe01 C013 2.018(4) . ?
Fe01 C016 2.031(4) . ?
Fe01 C01C 2.029(4) . ?
Fe01 C01G 2.027(3) . ?
Fe01 C01J 2.021(4) . ?
Fe01 C01K 2.028(4) . ?
Fe01 C01M 2.022(4) . ?
Fe01 C01O 2.016(4) . ?
Fe02 C00F 2.050(3) . ?
Fe02 C00R 2.025(3) . ?
Fe02 C014 2.030(4) . ?
Fe02 C01B 2.034(4) . ?
Fe02 C01E 2.017(4) . ?
Fe02 C01F 2.028(4) . ?
Fe02 C01L 2.025(4) . ?
Fe02 C01N 2.026(4) . ?
Fe02 C01P 1.992(5) . ?
Fe02 C01Q 2.016(4) . ?
S003 C00K 1.765(4) . ?
S003 C00M 1.753(4) . ?
S004 C00N 1.755(4) . ?
S004 C00S 1.764(4) . ?
N005 C008 1.397(4) . ?
N005 C00A 1.444(4) . ?
N005 C00C 1.416(4) . ?
N006 C00B 1.411(4) . ?
N006 C00E 1.442(4) . ?
N006 C00H 1.404(4) . ?
C007 C00D 1.473(4) . ?
C007 C00E 1.394(4) . ?
C007 C00Q 1.405(4) . ?
C008 C00G 1.393(4) . ?
C008 C00K 1.406(5) . ?
C009 C00A 1.390(4) . ?
C009 C00F 1.472(4) . ?
C009 C00J 1.400(4) . ?
C00A C00L 1.386(4) . ?
C00B C00N 1.396(5) . ?
C00B C00T 1.375(5) . ?
C00C C00I 1.393(5) . ?
C00C C00M 1.389(4) . ?
C00D C00O 1.429(5) . ?
C00D C013 1.433(5) . ?
C00E C011 1.390(4) . ?
C00F C00R 1.428(5) . ?
C00F C014 1.435(5) . ?
C00G C00P 1.378(5) . ?
C00H C00S 1.401(5) . ?
C00H C00U 1.395(5) . ?
C00I C00X 1.383(4) . ?
C00J C00V 1.372(5) . ?
C00K C018 1.374(5) . ?
C00L C00Z 1.374(5) . ?
C00M C012 1.390(5) . ?
C00N C01D 1.387(5) . ?
C00O C01G 1.415(5) . ?
C00P C019 1.374(5) . ?
C00Q C01A 1.365(5) . ?
C00R C01E 1.413(5) . ?
C00S C00Y 1.395(5) . ?
C00T C015 1.387(5) . ?
C00U C010 1.377(5) . ?
C00V C00Z 1.368(5) . ?
C00W C00Y 1.367(6) . ?
C00W C010 1.366(6) . ?
C00X C017 1.372(5) . ?
C011 C01H 1.381(6) . ?
C012 C017 1.359(6) . ?
C013 C01J 1.400(6) . ?
C014 C01F 1.416(6) . ?
C015 C01I 1.389(6) . ?
C016 C01C 1.397(6) . ?
C016 C01M 1.406(6) . ?
C018 C019 1.368(6) . ?
C01A C01H 1.364(6) . ?
C01B C01L 1.390(6) . ?
C01B C01N 1.391(7) . ?
C01C C01K 1.400(6) . ?
C01D C01I 1.363(6) . ?
C01E C01F 1.388(6) . ?
C01G C01J 1.396(6) . ?
C01K C01O 1.398(7) . ?
C01L C01Q 1.425(7) . ?
C01M C01O 1.414(7) . ?
C01N C01P 1.362(7) . ?
C01P C01Q 1.414(8) . ?
