# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2342707'
loop_
_audit_author_name
_audit_author_address
'Tian xiujuan'
;Shanxi Normal University
China
;
_audit_update_record             
;
2024-03-24 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_audit_creation_date             2022-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H83 Fe7 N6 O42 Sn6, 2(C14 H6 Fe N2 O8), 2(H2 O)'
_chemical_formula_sum            'C94 H99 Fe9 N10 O60 Sn6'
_chemical_formula_weight         3543.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Fe Sn'
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'
Fe Fe -1.1336 3.1974 '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'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.55940(10)
_cell_length_b                   22.4100(2)
_cell_length_c                   23.2623(2)
_cell_angle_alpha                90
_cell_angle_beta                 129.2710(10)
_cell_angle_gamma                90
_cell_volume                     6682.97(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    80915
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.7830
_cell_measurement_theta_min      3.9140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish orange'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3494
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            166234
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.972
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  27.00   0.50    0.60    --    0.00 -77.00-120.00  142
  2  ω    -33.00  28.00   0.50    0.60    --    0.00 -19.00-120.00  122
  3  ω    -77.00 -34.00   0.50    0.60    --    0.00 -37.00 -30.00   86
  4  ω    -20.00  21.00   0.50    0.60    --    0.00  37.00 -90.00   82
  5  ω    -76.00 -45.00   0.50    0.60    --    0.00 -37.00  90.00   62
  6  ω    -34.00  -5.00   0.50    0.60    --    0.00 -82.00  60.00   58
  7  ω    -27.00  66.00   0.50    0.60    --    0.00  19.00 150.00  186
  8  ω    -14.00  20.00   0.50    0.60    --    0.00 -37.00 -30.00   68
  9  ω    -78.00 -38.00   0.50    0.60    --    0.00 -19.00-120.00   80
 10  ω     38.00  64.00   0.50    0.60    --    0.00  37.00 -90.00   52
 11  ω    -27.00  61.00   0.50    0.60    --    0.00  19.00-120.00  176
 12  ω    -11.00  21.00   0.50    0.60    --    0.00 -37.00  90.00   64
 13  ω      0.00  33.00   0.50    0.60    --    0.00 -82.00  60.00   66
 14  ω    -32.00  33.00   0.50    0.60    --    0.00  82.00  90.00  130
 15  ω    -20.00  80.00   0.50    0.60    --    0.00  37.00  60.00  200
 16  ω     12.00  38.00   0.50    0.60    --    0.00  82.00  30.00   52
 17  ω     74.00 100.00   0.50    3.30    --  101.00  65.00-136.72   52
 18  ω     76.00 120.00   0.50    3.30    --  101.00  59.00-113.12   88
 19  ω     80.00 131.00   0.50    3.30    --  101.00  42.00 -20.38  102
 20  ω     74.00 100.00   0.50    3.30    --  101.00  65.00  39.84   52
 21  ω    157.00 189.00   0.50    3.30    --  101.00  59.00  99.75   64
 22  ω    127.00 153.00   0.50    3.30    --  101.00  60.00 169.29   52
 23  ω     80.00 186.00   0.50    3.30    --  101.00  40.00 135.39  212
 24  ω     76.00 102.00   0.50    3.30    --  101.00  58.00 -74.33   52
 25  ω     72.00  97.00   0.50    3.30    --  101.00  72.00-109.21   50
 26  ω     77.00 103.00   0.50    3.30    --  101.00  55.00 -22.00   52
 27  ω     75.00 100.00   0.50    3.30    --  101.00  61.00  80.11   50
 28  ω    144.00 180.00   0.50    3.30    --  101.00  61.00  80.11   72
 29  ω     71.00  97.00   0.50    3.30    --  101.00  74.00 107.27   52
 30  ω    164.00 190.00   0.50    3.30    --  101.00  74.00 107.27   52
 31  ω     77.00 103.00   0.50    3.30    --  101.00  55.00  29.51   52
 32  ω     76.00 105.00   0.50    3.30    --  101.00  59.00  99.75   58
 33  ω     75.00 101.00   0.50    3.30    --  101.00  61.00 160.08   52
 34  ω     76.00 102.00   0.50    3.30    --  101.00  60.00 169.29   52
 35  ω     74.00 101.00   0.50    3.30    --  101.00  67.00-179.57   54
 36  ω     74.00 100.00   0.50    3.30    --  101.00  65.00-113.42   52
 37  ω    104.00 190.00   0.50    3.30    --  101.00  70.00  51.83  172
 38  ω    116.00 160.00   0.50    3.30    --  101.00  67.00-109.46   88
 39  ω     79.00 189.00   0.50    3.30    --  101.00  47.00  35.49  220
 40  ω     77.00 147.00   0.50    3.30    --  101.00  56.00-168.05  140
 41  ω     74.00  99.00   0.50    3.30    --  101.00  67.00  23.25   50
 42  ω     75.00 101.00   0.50    3.30    --  101.00  62.00 -12.18   52
 43  ω     72.00  97.00   0.50    3.30    --  101.00  72.00 125.82   50
 44  ω     71.00  96.00   0.50    3.30    --  101.00  73.00  22.97   50
 45  ω    133.00 167.00   0.50    3.30    --  101.00  68.00 -83.71   68
 46  ω     73.00  99.00   0.50    3.30    --  101.00  68.00 -83.71   52
 47  ω     73.00  98.00   0.50    3.30    --  101.00  70.00  51.83   50
 48  ω     15.00  75.00   0.50    3.30    --  101.00 -82.00 -30.00  120
 49  ω     90.00 116.00   0.50    3.30    --  101.00 -82.00 -30.00   52
 50  ω     74.00  99.00   0.50    3.30    --  101.00  67.00-168.11   50
 51  ω     77.00 103.00   0.50    3.30    --  101.00  57.00  77.92   52
 52  ω     71.00  97.00   0.50    3.30    --  101.00  73.00-164.02   52
 53  ω     74.00 112.00   0.50    3.30    --  101.00  67.00-109.46   76
 54  ω     32.00 133.00   0.50    3.30    --  101.00 -82.00-120.00  202
 55  ω     25.00 134.00   0.50    3.30    --  101.00 -82.00  30.00  218
 56  ω     79.00 104.00   0.50    3.30    --  101.00  48.00   2.53   50
 57  ω    115.00 190.00   0.50    3.30    --  101.00  67.00 -32.10  150
 58  ω     76.00 101.00   0.50    3.30    --  101.00  58.00 116.37   50
 59  ω     77.00 107.00   0.50    3.30    --  101.00  57.00  60.00   60
 60  ω     77.00 103.00   0.50    3.30    --  101.00  57.00-180.00   52
 61  ω     77.00 103.00   0.50    3.30    --  101.00  57.00 -60.00   52
 62  ω     78.00 105.00   0.50    3.30    --  101.00  57.00 150.00   54
 63  ω     71.00  97.00   0.50    3.30    --  101.00  74.00 -73.25   52
 64  ω     80.00 174.00   0.50    3.30    --  101.00  49.00 150.62  188
 65  ω     78.00 103.00   0.50    3.30    --  101.00  57.00  90.00   50
 66  ω     74.00 100.00   0.50    3.30    --  101.00  67.00 -32.10   52
 67  ω     77.00 103.00   0.50    3.30    --  101.00  57.00-120.00   52
 68  ω     80.00 190.00   0.50    3.30    --  101.00  37.00 -60.00  220
 69  ω     80.00 173.00   0.50    3.30    --  101.00  37.00-120.00  186
 70  ω     12.00 125.00   0.50    3.30    --  101.00 -57.00  30.00  226
 71  ω     80.00 115.00   0.50    3.30    --  101.00  37.00  30.00   70
 72  ω     77.00 104.00   0.50    3.30    --  101.00  57.00 -30.00   54
 73  ω     54.00  80.00   0.50    3.30    --  101.00 -82.00 120.00   52
 74  ω     84.00 109.00   0.50    3.30    --  101.00 -82.00 120.00   50
 75  ω     79.00 106.00   0.50    3.30    --  101.00  49.00-119.02   54
 76  ω    164.00 189.00   0.50    3.30    --  101.00  65.00-136.72   50
 77  ω     73.00  99.00   0.50    3.30    --  101.00  70.00  -5.89   52
 78  ω    157.00 184.00   0.50    3.30    --  101.00  55.00  29.51   54
 79  ω    165.00 190.00   0.50    3.30    --  101.00  51.00-151.82   50
 80  ω     28.00 126.00   0.50    3.30    --  101.00 -82.00-180.00  196
 81  ω     78.00 104.00   0.50    3.30    --  101.00  51.00-151.82   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0755828000
_diffrn_orient_matrix_UB_12      -0.0387688000
_diffrn_orient_matrix_UB_13      0.0213071000
_diffrn_orient_matrix_UB_21      0.0400260000
_diffrn_orient_matrix_UB_22      0.0521596000
_diffrn_orient_matrix_UB_23      0.0453907000
_diffrn_orient_matrix_UB_31      -0.0377746000
_diffrn_orient_matrix_UB_32      -0.0223180000
_diffrn_orient_matrix_UB_33      0.0693681000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10674
_reflns_number_total             11769
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (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 (Sheldrick, 2015)'
_refine_diff_density_max         2.729
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11769
_refine_ls_number_restraints     691
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.097
_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)+(0.1654P)²+22.6668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C02A-C2
 1.49 with sigma of 0.01
 C02E-C01N
 1.49 with sigma of 0.01
 C1AA-C01E
 1.49 with sigma of 0.01
 C8-C0AA
 1.49 with sigma of 0.01
 C02D-C02C
 1.49 with sigma of 0.01
 C02E-C01N = C0AA-C02E = C8-C0AA
 1.51 with sigma of 0.01
 C02C-C01W
 2.51 with sigma of 0.01
 C37B-C1AA
 2.8 with sigma of 0.01
 C37B-C13
 1.49 with sigma of 0.01
 C1AA-C13 = C37B-C13 = C1AA-C01E
 1.51 with sigma of 0.01
 C37A-C1AA
 2.58 with sigma of 0.01
 C37A-C13 = C37B-C13
 1.53 with sigma of 0.01
 O00J-H00J
 0.82 with sigma of 0.01
 O009-H009
 0.82 with sigma of 0.01
 H00H-O00H
 0.82 with sigma of 0.01
 H00L-O00L
 0.85 with sigma of 0.01
 O00D-H00D
 0.85 with sigma of 0.01
 H00I-O00I
 0.85 with sigma of 0.01
 C3AA-C02C = C3AA-C01W = C02D-C02C
 1.49 with sigma of 0.01
 C1-C2 \\sim N5-C2
 with sigma of 0.02
 O027-C2 \\sim O01A-C2 \\sim O012-C024 \\sim O020-C024 \\sim O00O-C00W \\sim
O00F-C00W \\sim O00G-C01D
 \\sim O00V-C01D \\sim O00N-C01O \\sim O017-C01O \\sim O00M-C01Q \\sim
O013-C01Q \\sim O00C-C01B \\sim O00Z-
 C01B \\sim O00K-C01L \\sim O00Y-C01L \\sim O014-C01Y \\sim O00X-C01Y \\sim
O00T-C01M \\sim O00U-C01M
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C01W: within 1.5A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 1.5A
C0AA \\sim C8: within 1.6A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 1.6A
All non-hydrogen atoms have similar U: within -2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within -2A
4. Others
 Fixed Sof: H00I(0.5) H13C(0.5) H13D(0.5) H13A(0.5) H13B(0.5) C37B(0.5)
 H37A(0.5) H37B(0.5) H37C(0.5) C37A(0.5) H37D(0.5) H37E(0.5) H37F(0.5)
5.a Riding coordinates:
 O009(H009), O00D(H00D), O00H(H00H), O00I(H00I), O00J(H00J), O00L(H00L),
 O01V(H01K,H01L), C02D(H02C,H02D,H02E), C8(H8A,H8B,H8C), C37B(H37A,H37B,H37C),
 C37A(H37D,H37E,H37F)
5.b Secondary CH2 refined with riding coordinates:
 C01E(H01A,H01B), C01N(H01C,H01D), C01W(H01E,H01G), C02C(H02A,H02B), C02E(H02F,
 H02G), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C13(H13C,H13D), C13(H13A,H13B),
 C3AA(H3AA,H3AB)
5.c Aromatic/amide H refined with riding coordinates:
 C018(H018), C019(H019), C01F(H01F), C01H(H01H), C01I(H01I), C01J(H01J),
 C01P(H01P), C4(H4), C5(H5), C1(H1), C01T(H01T), C01U(H01U), C01Z(H01Z),
 C026(H026), C028(H028)
5.d Fitted hexagon refined as free rotating group:
 N5(C022,C4,C5,C1,C02A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sn3 Sn 0.72139(5) 0.45762(3) 0.39425(3) 0.0644(2) Uani 1 1 d . . . . .
Sn1 Sn 0.79854(5) 0.59535(3) 0.33726(3) 0.0647(2) Uani 1 1 d . . . . .
Sn2 Sn 0.85986(5) 0.43550(3) 0.31090(3) 0.0647(2) Uani 1 1 d . . . . .
Fe2 Fe 1.000000 0.500000 0.500000 0.0330(3) Uani 1 2 d S U P . .
Fe4 Fe 0.88653(9) 0.51970(5) 0.56779(6) 0.0426(3) Uani 1 1 d . U . . .
Fe1 Fe 1.06468(10) 0.61162(5) 0.45338(6) 0.0461(3) Uani 1 1 d . U . . .
Fe3 Fe 0.95217(10) 0.63068(5) 0.52248(6) 0.0469(3) Uani 1 1 d . U . . .
Fe5 Fe 0.2174(2) 0.57696(8) 0.18519(11) 0.0950(6) Uani 1 1 d . U . . .
O009 O 0.9210(4) 0.4386(2) 0.6076(3) 0.0499(11) Uani 1 1 d D U . . .
H009 H 0.925937 0.423473 0.642868 0.05(2) Uiso 1 1 d DR . . . .
O00A O 0.9351(4) 0.5750(2) 0.4404(3) 0.0466(11) Uani 1 1 d . . . . .
O00B O 0.8734(4) 0.4692(2) 0.4842(3) 0.0466(11) Uani 1 1 d . . . . .
O00C O 1.2332(5) 0.6244(2) 0.5378(3) 0.0589(13) Uani 1 1 d D U . . .
O00D O 0.8478(4) 0.5997(2) 0.5266(3) 0.0499(11) Uani 1 1 d D U . . .
H00D H 0.782378 0.601301 0.503403 0.11(5) Uiso 1 1 d DR . . . .
O00E O 0.9815(4) 0.4518(2) 0.4203(3) 0.0463(10) Uani 1 1 d . U . . .
O00F O 1.0022(4) 0.5492(2) 0.6824(3) 0.0497(11) Uani 1 1 d D U . . .
O00G O 1.0626(5) 0.6509(2) 0.6407(3) 0.0566(13) Uani 1 1 d D U . . .
O00H O 1.0553(5) 0.6625(2) 0.5163(3) 0.0512(11) Uani 1 1 d D U . . .
H00H H 1.092089 0.695072 0.532693 0.10(4) Uiso 1 1 d DR . . . .
O00I O 0.8255(5) 0.5244(3) 0.2939(3) 0.0568(13) Uani 1 1 d D . . . .
H00I H 0.759911 0.521504 0.264637 0.2(2) Uiso 0.5 1 d DR . P . .
O00J O 0.7650(5) 0.4195(3) 0.3375(3) 0.0604(14) Uani 1 1 d D . . . .
H00J H 0.758785 0.382486 0.331556 0.10(4) Uiso 1 1 d DR . . . .
O00K O 0.7234(4) 0.4966(3) 0.4820(3) 0.0560(12) Uani 1 1 d D U . . .
O00L O 0.7166(5) 0.5429(3) 0.3577(3) 0.0577(13) Uani 1 1 d D . . . .
H00L H 0.664051 0.560978 0.348148 0.15(7) Uiso 1 1 d DR . . . .
O00M O 0.9247(5) 0.6464(2) 0.3496(3) 0.0576(13) Uani 1 1 d D U . . .
O00N O 0.8212(5) 0.6653(2) 0.4132(3) 0.0604(13) Uani 1 1 d D U . . .
O00O O 1.0302(6) 0.5882(3) 0.7831(3) 0.0737(17) Uani 1 1 d D U . . .
N1 N 1.1073(6) 0.6882(3) 0.4219(4) 0.0563(14) Uani 1 1 d . U . . .
N3 N 0.8075(6) 0.5363(3) 0.6121(4) 0.0526(13) Uani 1 1 d . U . . .
N2 N 0.9208(6) 0.7193(3) 0.5378(4) 0.0598(15) Uani 1 1 d . U . . .
O00T O 0.0968(7) 0.5754(3) 0.1903(4) 0.0823(19) Uani 1 1 d D U . . .
O00U O 0.0505(7) 0.5863(3) 0.2618(4) 0.0826(19) Uani 1 1 d D U . . .
O00V O 1.1129(6) 0.7166(3) 0.7309(4) 0.085(2) Uani 1 1 d D U . . .
C00W C 0.9740(7) 0.5658(3) 0.7208(4) 0.0540(16) Uani 1 1 d D U . . .
O00X O 0.3727(8) 0.5780(5) 0.2362(5) 0.109(3) Uani 1 1 d D U . . .
O00Y O 0.5638(5) 0.4901(5) 0.4487(4) 0.098(3) Uani 1 1 d D U . . .
O00Z O 1.3739(6) 0.6796(4) 0.5774(5) 0.092(2) Uani 1 1 d D U . . .
C010 C 0.8603(7) 0.5569(3) 0.6808(5) 0.0543(15) Uani 1 1 d . U . . .
C011 C 1.2068(8) 0.7071(4) 0.4670(5) 0.0632(17) Uani 1 1 d . U . . .
O012 O 0.1998(9) 0.4912(4) 0.1619(6) 0.112(2) Uani 1 1 d D U . . .
O013 O 0.8534(7) 0.7116(4) 0.2560(5) 0.111(3) Uani 1 1 d D U . . .
O014 O 0.5362(9) 0.5951(5) 0.3407(6) 0.118(3) Uani 1 1 d D U . . .
C015 C 1.0359(8) 0.7173(4) 0.3599(5) 0.0655(17) Uani 1 1 d . U . . .
C016 C 0.7039(7) 0.5280(4) 0.5685(5) 0.0621(17) Uani 1 1 d . U . . .
O017 O 0.7260(8) 0.7444(4) 0.3466(5) 0.111(3) Uani 1 1 d D U . . .
C018 C 0.6492(8) 0.5379(5) 0.5941(6) 0.071(2) Uani 1 1 d . U . . .
H018 H 0.577627 0.531563 0.563916 0.085 Uiso 1 1 calc R U . . .
C019 C 0.7054(8) 0.5575(5) 0.6667(6) 0.073(2) Uani 1 1 d . U . . .
H019 H 0.671387 0.563871 0.686121 0.088 Uiso 1 1 calc R U . . .
O01A O 0.2010(10) 0.6640(4) 0.1580(7) 0.138(3) Uani 1 1 d D U . . .
C01B C 1.2783(7) 0.6684(4) 0.5327(5) 0.0639(18) Uani 1 1 d D U . . .
N4 N 0.2914(9) 0.5920(4) 0.2961(6) 0.085(2) Uani 1 1 d . U . . .
C01D C 1.0582(8) 0.7017(4) 0.6652(5) 0.0649(18) Uani 1 1 d D U . . .
C01E C 0.7615(10) 0.4080(6) 0.2007(6) 0.095(3) Uani 1 1 d D U . . .
H01A H 0.802343 0.410391 0.184032 0.114 Uiso 1 1 calc R U . . .
H01B H 0.748323 0.365969 0.201350 0.114 Uiso 1 1 calc R U . . .
C01F C 1.2386(10) 0.7556(4) 0.4495(6) 0.074(2) Uani 1 1 d . U . . .
H01F H 1.308104 0.767436 0.479860 0.089 Uiso 1 1 calc R U . . .
C01G C 0.9763(9) 0.7412(4) 0.6060(6) 0.0668(18) Uani 1 1 d . U . . .
C01H C 1.0637(10) 0.7674(5) 0.3407(6) 0.078(2) Uani 1 1 d . U . . .
H01H H 1.012873 0.787721 0.297044 0.093 Uiso 1 1 calc R U . . .
C01I C 0.8103(8) 0.5676(4) 0.7100(6) 0.0673(19) Uani 1 1 d . U . . .
H01I H 0.847494 0.581442 0.758383 0.081 Uiso 1 1 calc R U . . .
C01J C 0.3825(11) 0.6226(5) 0.4370(8) 0.091(2) Uani 1 1 d . U . . .
H01J H 0.413664 0.633959 0.485446 0.109 Uiso 1 1 calc R U . . .
C01K C 0.8444(10) 0.7505(4) 0.4783(6) 0.074(2) Uani 1 1 d . U . . .
C01L C 0.6583(6) 0.5025(4) 0.4944(5) 0.0632(18) Uani 1 1 d D U . . .
C01M C 0.1160(9) 0.5864(4) 0.2514(6) 0.080(2) Uani 1 1 d D U . . .
C01N C 0.5634(10) 0.4377(7) 0.3200(7) 0.102(4) Uani 1 1 d D U . . .
H01C H 0.552994 0.397601 0.329982 0.123 Uiso 1 1 calc R U . . .
H01D H 0.526343 0.464927 0.328422 0.123 Uiso 1 1 calc R U . . .
C01O C 0.7931(9) 0.7195(4) 0.4070(5) 0.077(2) Uani 1 1 d D U . . .
C01P C 0.2738(10) 0.6116(5) 0.3851(7) 0.083(2) Uani 1 1 d . U . . .
H01P H 0.233167 0.614137 0.399880 0.099 Uiso 1 1 calc R U . . .
C01Q C 0.9282(8) 0.6915(4) 0.3176(5) 0.075(2) Uani 1 1 d D U . . .
N5 N 0.1524(8) 0.5718(4) 0.0796(4) 0.112(2) Uani 1 1 d DG U . . .
C022 C 0.1314(10) 0.5179(3) 0.0429(6) 0.125(3) Uani 1 1 d G U . . .
C4 C 0.0867(11) 0.5176(5) -0.0317(6) 0.153(4) Uani 1 1 d G U . . .
H4 H 0.072646 0.481572 -0.056284 0.183 Uiso 1 1 calc R U . . .
C5 C 0.0629(10) 0.5712(6) -0.0696(4) 0.163(5) Uani 1 1 d G U . . .
H5 H 0.032932 0.570943 -0.119509 0.196 Uiso 1 1 calc R U . . .
C1 C 0.0838(10) 0.6250(5) -0.0329(5) 0.152(4) Uani 1 1 d DG U . . .
H1 H 0.067910 0.660862 -0.058239 0.182 Uiso 1 1 calc R U . . .
C02A C 0.1286(9) 0.6254(3) 0.0417(5) 0.136(3) Uani 1 1 d DG U . . .
C01S C 0.2300(11) 0.5977(5) 0.3156(7) 0.081(2) Uani 1 1 d . U . . .
C01T C 1.1612(10) 0.7866(5) 0.3835(6) 0.082(2) Uani 1 1 d . U . . .
H01T H 1.178660 0.820387 0.370169 0.098 Uiso 1 1 calc R U . . .
C01U C 0.4421(12) 0.6159(6) 0.4136(8) 0.095(3) Uani 1 1 d . U . . .
H01U H 0.513902 0.621926 0.446705 0.114 Uiso 1 1 calc R U . . .
O01V O 0.8415(10) 0.5646(6) 0.1908(6) 0.140(4) Uani 1 1 d . . . . .
H01K H 0.794322 0.559324 0.194691 0.209 Uiso 1 1 d R U . . .
H01L H 0.877002 0.593864 0.219381 0.209 Uiso 1 1 d R U . . .
C01W C 0.6742(6) 0.6378(6) 0.2385(5) 0.094(3) Uani 1 1 d D U . . .
H01E H 0.655986 0.669742 0.256543 0.112 Uiso 1 1 calc R U . . .
H01G H 0.708920 0.657376 0.222244 0.112 Uiso 1 1 calc R U . . .
C01X C 0.3939(13) 0.6006(6) 0.3423(8) 0.094(2) Uani 1 1 d . U . . .
C01Y C 0.4392(10) 0.5922(7) 0.3042(7) 0.105(3) Uani 1 1 d D U . . .
C01Z C 0.9541(11) 0.7976(5) 0.6184(8) 0.094(3) Uani 1 1 d . U . . .
H01Z H 0.989345 0.811813 0.666413 0.113 Uiso 1 1 calc R U . . .
O020 O 0.1486(13) 0.4194(5) 0.0782(9) 0.163(4) Uani 1 1 d D U . . .
C2 C 0.1572(13) 0.6785(4) 0.0899(7) 0.137(3) Uani 1 1 d D U . . .
C024 C 0.1613(14) 0.4725(6) 0.0987(8) 0.118(3) Uani 1 1 d D U . . .
C026 C 0.8228(13) 0.8087(5) 0.4858(8) 0.107(4) Uani 1 1 d . U . . .
H026 H 0.772826 0.831264 0.444119 0.129 Uiso 1 1 calc R U . . .
O027 O 0.1481(12) 0.7303(5) 0.0685(10) 0.181(5) Uani 1 1 d D U . . .
C028 C 0.8770(13) 0.8323(5) 0.5564(8) 0.115(4) Uani 1 1 d . U . . .
H028 H 0.862663 0.870762 0.562869 0.138 Uiso 1 1 calc R U . . .
C02C C 0.4764(7) 0.6490(8) 0.1260(8) 0.150(6) Uani 1 1 d D U . . .
H02A H 0.473136 0.675578 0.091678 0.180 Uiso 1 1 calc R U . . .
H02B H 0.473341 0.673855 0.158683 0.180 Uiso 1 1 calc R U . . .
C02D C 0.3793(14) 0.6123(11) 0.0814(11) 0.187(9) Uani 1 1 d D U . . .
H02C H 0.343453 0.612449 0.029056 0.281 Uiso 1 1 d R U . . .
H02D H 0.340363 0.635289 0.091306 0.281 Uiso 1 1 d R U . . .
H02E H 0.385823 0.571979 0.097906 0.281 Uiso 1 1 d R U . . .
C02E C 0.5168(13) 0.4415(11) 0.2398(7) 0.151(5) Uani 1 1 d D U . . .
H02F H 0.535603 0.480773 0.234099 0.182 Uiso 1 1 calc R U . . .
H02G H 0.555782 0.413233 0.234278 0.182 Uiso 1 1 calc R U . . .
C0AA C 0.4053(13) 0.4330(12) 0.1729(9) 0.170(6) Uani 1 1 d D U . . .
H0AA H 0.363954 0.459654 0.177936 0.203 Uiso 1 1 calc R U . . .
H0AB H 0.386021 0.392633 0.174893 0.203 Uiso 1 1 calc R U . . .
C8 C 0.371(2) 0.4421(13) 0.0964(11) 0.206(9) Uani 1 1 d D U . . .
H8A H 0.376021 0.404680 0.078642 0.308 Uiso 1 1 d R U . . .
H8B H 0.405991 0.472460 0.090132 0.308 Uiso 1 1 d R U . . .
H8C H 0.299141 0.452700 0.068582 0.308 Uiso 1 1 d R U . . .
C1AA C 0.6573(12) 0.4354(8) 0.1398(9) 0.165(6) Uani 1 1 d D U . . .
H1AA H 0.669505 0.472511 0.124856 0.198 Uiso 1 1 calc R U . . .
H1AB H 0.622926 0.445372 0.160181 0.198 Uiso 1 1 calc R U . . .
C13 C 0.5833(18) 0.3978(10) 0.0710(9) 0.198(8) Uani 1 1 d D U . . .
H13C H 0.519525 0.421027 0.042174 0.238 Uiso 0.5 1 calc R U P A 2
H13D H 0.611011 0.401293 0.044843 0.238 Uiso 0.5 1 calc R U P A 2
H13A H 0.593380 0.407239 0.035250 0.238 Uiso 0.5 1 calc R U P B 1
H13B H 0.512270 0.408372 0.049026 0.238 Uiso 0.5 1 calc R U P B 1
C37B C 0.545(4) 0.3341(13) 0.056(2) 0.245(16) Uani 0.5 1 d D U P C 2
H37A H 0.532382 0.322737 0.089673 0.368 Uiso 0.5 1 d R U P C 2
H37B H 0.595712 0.307897 0.062373 0.368 Uiso 0.5 1 d R U P C 2
H37C H 0.480712 0.331207 0.005853 0.368 Uiso 0.5 1 d R U P C 2
C37A C 0.598(5) 0.3297(9) 0.086(2) 0.239(15) Uani 0.5 1 d D U P C 1
H37D H 0.559802 0.317717 0.102557 0.358 Uiso 0.5 1 d R U P C 1
H37E H 0.669992 0.319848 0.123067 0.358 Uiso 0.5 1 d R U P C 1
H37F H 0.570102 0.309117 0.040557 0.358 Uiso 0.5 1 d R U P C 1
C3AA C 0.5758(5) 0.6221(5) 0.1700(4) 0.077(3) Uani 1 1 d D U . . .
H3AA H 0.590606 0.616993 0.136112 0.093 Uiso 1 1 calc R U . . .
H3AB H 0.563126 0.582160 0.178909 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sn3 O00B 2.028(5) . ?
Sn3 O00C 2.222(6) 3_766 ?
Sn3 O00J 2.049(5) . ?
Sn3 O00K 2.202(5) . ?
Sn3 O00L 2.073(6) . ?
Sn3 C01N 2.076(13) . ?
Sn1 O00A 2.052(5) . ?
Sn1 O00I 2.076(5) . ?
Sn1 H00I 2.1525 . ?
Sn1 O00L 2.065(6) . ?
Sn1 O00M 2.235(5) . ?
Sn1 O00N 2.209(5) . ?
Sn1 C01W 2.106(9) . ?
Sn2 O00E 2.043(5) . ?
Sn2 O00F 2.216(5) 3_766 ?
Sn2 O00G 2.199(6) 3_766 ?
Sn2 O00I 2.041(6) . ?
Sn2 O00J 2.052(5) . ?
Sn2 C01E 2.079(11) . ?
Fe2 O00A 2.003(5) 3_766 ?
Fe2 O00A 2.003(5) . ?
Fe2 O00B 2.008(5) 3_766 ?
Fe2 O00B 2.008(5) . ?
Fe2 O00E 1.996(5) . ?
Fe2 O00E 1.996(5) 3_766 ?
Fe4 O009 1.953(5) . ?
Fe4 O00B 2.138(5) . ?
Fe4 O00D 1.940(5) . ?
Fe4 O00E 2.120(5) 3_766 ?
Fe4 O00F 2.179(5) . ?
Fe4 O00K 2.173(6) . ?
Fe4 N3 2.149(6) . ?
Fe1 O009 1.939(5) 3_766 ?
Fe1 O00A 2.133(5) . ?
Fe1 O00B 2.135(5) 3_766 ?
Fe1 O00C 2.188(6) . ?
Fe1 O00H 1.937(5) . ?
Fe1 O00M 2.173(6) . ?
Fe1 N1 2.154(6) . ?
Fe3 O00A 2.145(5) . ?
Fe3 O00D 1.920(5) . ?
Fe3 O00E 2.131(5) 3_766 ?
Fe3 O00G 2.178(6) . ?
Fe3 O00H 1.938(5) . ?
Fe3 O00N 2.188(6) . ?
Fe3 N2 2.138(6) . ?
Fe5 O00T 2.075(8) . ?
Fe5 O00X 2.039(11) . ?
Fe5 O012 1.968(9) . ?
Fe5 O01A 2.016(9) . ?
Fe5 N4 2.067(9) . ?
Fe5 N5 1.964(7) . ?
O009 H009 0.8428 . ?
O00C C01B 1.287(8) . ?
O00D H00D 0.8527 . ?
O00F C00W 1.297(8) . ?
O00G C01D 1.295(8) . ?
O00H H00H 0.8698 . ?
O00I H00I 0.8439 . ?
O00J H00J 0.8365 . ?
O00K C01L 1.285(8) . ?
O00L H00L 0.8517 . ?
O00M C01Q 1.278(9) . ?
O00N C01O 1.277(9) . ?
O00O C00W 1.228(8) . ?
N1 C011 1.343(12) . ?
N1 C015 1.321(12) . ?
N3 C010 1.329(11) . ?
N3 C016 1.344(12) . ?
N2 C01G 1.326(12) . ?
N2 C01K 1.339(13) . ?
O00T C01M 1.270(9) . ?
O00U C01M 1.252(10) . ?
O00V C01D 1.232(9) . ?
C00W C010 1.495(12) . ?
O00X C01Y 1.270(11) . ?
O00Y C01L 1.245(9) . ?
O00Z C01B 1.252(9) . ?
C010 C01I 1.384(11) . ?
C011 C01B 1.483(14) . ?
C011 C01F 1.378(12) . ?
O012 C024 1.249(11) . ?
O013 C01Q 1.243(10) . ?
O014 C01Y 1.257(11) . ?
C015 C01H 1.389(13) . ?
C015 C01Q 1.504(14) . ?
C016 C018 1.379(11) . ?
C016 C01L 1.492(12) . ?
O017 C01O 1.243(10) . ?
C018 H018 0.9300 . ?
C018 C019 1.386(14) . ?
C019 H019 0.9300 . ?
C019 C01I 1.366(14) . ?
O01A C2 1.298(11) . ?
N4 C01S 1.356(14) . ?
N4 C01X 1.328(18) . ?
C01D C01G 1.469(14) . ?
C01E H01A 0.9700 . ?
C01E H01B 0.9700 . ?
C01E C1AA 1.505(7) . ?
C01F H01F 0.9300 . ?
C01F C01T 1.411(16) . ?
C01G C01Z 1.395(14) . ?
C01H H01H 0.9300 . ?
C01H C01T 1.323(16) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01P 1.417(18) . ?
C01J C01U 1.406(15) . ?
C01K C01O 1.472(14) . ?
C01K C026 1.392(15) . ?
C01M C01S 1.512(18) . ?
C01N H01C 0.9700 . ?
C01N H01D 0.9700 . ?
C01N C02E 1.502(7) . ?
C01P H01P 0.9300 . ?
C01P C01S 1.325(15) . ?
N5 C022 1.3900 . ?
N5 C02A 1.3900 . ?
C022 C4 1.3900 . ?
C022 C024 1.467(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C1 1.3900 . ?
C1 H1 0.9300 . ?
C1 C02A 1.3900 . ?
C02A C2 1.492(9) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01X 1.351(18) . ?
O01V H01K 0.8506 . ?
O01V H01L 0.8504 . ?
C01W H01E 0.9700 . ?
C01W H01G 0.9700 . ?
C01W C3AA 1.424(8) . ?
C01X C01Y 1.492(16) . ?
C01Z H01Z 0.9300 . ?
C01Z C028 1.409(19) . ?
O020 C024 1.250(11) . ?
C2 O027 1.234(11) . ?
C026 H026 0.9300 . ?
C026 C028 1.386(19) . ?
C028 H028 0.9300 . ?
C02C H02A 0.9700 . ?
C02C H02B 0.9700 . ?
C02C C02D 1.493(7) . ?
C02C C3AA 1.410(9) . ?
C02D H02C 0.9598 . ?
C02D H02D 0.9596 . ?
C02D H02E 0.9600 . ?
C02E H02F 0.9700 . ?
C02E H02G 0.9700 . ?
C02E C0AA 1.494(10) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C8 1.502(7) . ?
C8 H8A 0.9596 . ?
C8 H8B 0.9602 . ?
C8 H8C 0.9600 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C13 1.513(10) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C37B 1.512(6) . ?
C13 C37A 1.550(10) . ?
C37B H37A 0.9600 . ?
C37B H37B 0.9601 . ?
C37B H37C 0.9602 . ?
C37A H37D 0.9602 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?

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
O00B Sn3 O00C 74.4(2) . 3_766 ?
O00B Sn3 O00J 90.3(2) . . ?
O00B Sn3 O00K 73.24(19) . . ?
O00B Sn3 O00L 90.3(2) . . ?
O00B Sn3 C01N 166.8(4) . . ?
O00J Sn3 O00C 90.8(2) . 3_766 ?
O00J Sn3 O00K 163.3(2) . . ?
O00J Sn3 O00L 93.3(2) . . ?
O00J Sn3 C01N 98.4(4) . . ?
O00K Sn3 O00C 82.5(2) . 3_766 ?
O00L Sn3 O00C 164.2(2) . 3_766 ?
O00L Sn3 O00K 89.3(2) . . ?
O00L Sn3 C01N 99.0(5) . . ?
C01N Sn3 O00C 95.4(4) . 3_766 ?
C01N Sn3 O00K 97.4(4) . . ?
O00A Sn1 O00I 88.9(2) . . ?
O00A Sn1 H00I 107.9 . . ?
O00A Sn1 O00L 90.1(2) . . ?
O00A Sn1 O00M 73.4(2) . . ?
O00A Sn1 O00N 73.7(2) . . ?
O00A Sn1 C01W 165.7(4) . . ?
O00I Sn1 H00I 22.9 . . ?
O00I Sn1 O00M 89.1(2) . . ?
O00I Sn1 O00N 162.1(2) . . ?
O00I Sn1 C01W 100.3(4) . . ?
O00L Sn1 O00I 92.9(2) . . ?
O00L Sn1 H00I 80.3 . . ?
O00L Sn1 O00M 163.4(2) . . ?
O00L Sn1 O00N 91.3(2) . . ?
O00L Sn1 C01W 100.2(4) . . ?
O00M Sn1 H00I 106.5 . . ?
O00N Sn1 H00I 171.4 . . ?
O00N Sn1 O00M 82.1(2) . . ?
C01W Sn1 H00I 83.8 . . ?
C01W Sn1 O00M 95.6(3) . . ?
C01W Sn1 O00N 96.1(4) . . ?
O00E Sn2 O00F 74.03(19) . 3_766 ?
O00E Sn2 O00G 73.95(19) . 3_766 ?
O00E Sn2 O00J 89.7(2) . . ?
O00E Sn2 C01E 166.9(4) . . ?
O00G Sn2 O00F 81.9(2) 3_766 3_766 ?
O00I Sn2 O00E 90.1(2) . . ?
O00I Sn2 O00F 90.7(2) . 3_766 ?
O00I Sn2 O00G 163.7(2) . 3_766 ?
O00I Sn2 O00J 93.2(3) . . ?
O00I Sn2 C01E 98.4(4) . . ?
O00J Sn2 O00F 163.3(2) . 3_766 ?
O00J Sn2 O00G 90.1(2) . 3_766 ?
O00J Sn2 C01E 99.7(4) . . ?
C01E Sn2 O00F 95.8(4) . 3_766 ?
C01E Sn2 O00G 96.8(4) . 3_766 ?
O00A Fe2 O00A 180.0(4) 3_766 . ?
O00A Fe2 O00B 96.9(2) . . ?
O00A Fe2 O00B 83.1(2) 3_766 . ?
O00A Fe2 O00B 96.9(2) 3_766 3_766 ?
O00A Fe2 O00B 83.1(2) . 3_766 ?
O00B Fe2 O00B 180.0(3) . 3_766 ?
O00E Fe2 O00A 96.41(19) 3_766 3_766 ?
O00E Fe2 O00A 83.59(19) . 3_766 ?
O00E Fe2 O00A 96.41(19) . . ?
O00E Fe2 O00A 83.59(19) 3_766 . ?
O00E Fe2 O00B 96.6(2) 3_766 3_766 ?
O00E Fe2 O00B 83.4(2) 3_766 . ?
O00E Fe2 O00B 83.4(2) . 3_766 ?
O00E Fe2 O00B 96.6(2) . . ?
O00E Fe2 O00E 180.0 3_766 . ?
O009 Fe4 O00B 76.69(19) . . ?
O009 Fe4 O00E 104.5(2) . 3_766 ?
O009 Fe4 O00F 86.3(2) . . ?
O009 Fe4 O00K 92.0(2) . . ?
O009 Fe4 N3 91.0(2) . . ?
O00B Fe4 O00F 141.1(2) . . ?
O00B Fe4 O00K 71.8(2) . . ?
O00B Fe4 N3 141.7(2) . . ?
O00D Fe4 O009 178.3(2) . . ?
O00D Fe4 O00B 103.2(2) . . ?
O00D Fe4 O00E 77.1(2) . 3_766 ?
O00D Fe4 O00F 94.8(2) . . ?
O00D Fe4 O00K 86.3(2) . . ?
O00D Fe4 N3 88.0(2) . . ?
O00E Fe4 O00B 77.42(19) 3_766 . ?
O00E Fe4 O00F 73.33(18) 3_766 . ?
O00E Fe4 O00K 140.49(19) 3_766 . ?
O00E Fe4 N3 140.8(2) 3_766 . ?
O00K Fe4 O00F 144.54(18) . . ?
N3 Fe4 O00F 72.0(2) . . ?
N3 Fe4 O00K 72.6(2) . . ?
O009 Fe1 O00A 104.5(2) 3_766 . ?
O009 Fe1 O00B 77.05(19) 3_766 3_766 ?
O009 Fe1 O00C 93.2(2) 3_766 . ?
O009 Fe1 O00M 86.2(2) 3_766 . ?
O009 Fe1 N1 89.7(2) 3_766 . ?
O00A Fe1 O00B 77.1(2) . 3_766 ?
O00A Fe1 O00C 140.7(2) . . ?
O00A Fe1 O00M 73.19(19) . . ?
O00A Fe1 N1 140.9(3) . . ?
O00B Fe1 O00C 73.1(2) 3_766 . ?
O00B Fe1 O00M 140.8(2) 3_766 . ?
O00B Fe1 N1 142.0(3) 3_766 . ?
O00H Fe1 O009 178.1(2) . 3_766 ?
O00H Fe1 O00A 77.2(2) . . ?
O00H Fe1 O00B 102.7(2) . 3_766 ?
O00H Fe1 O00C 84.9(2) . . ?
O00H Fe1 O00M 95.1(2) . . ?
O00H Fe1 N1 89.4(2) . . ?
O00M Fe1 O00C 143.9(2) . . ?
N1 Fe1 O00C 72.2(3) . . ?
N1 Fe1 O00M 71.7(3) . . ?
O00A Fe3 O00G 141.0(2) . . ?
O00A Fe3 O00N 72.4(2) . . ?
O00D Fe3 O00A 102.6(2) . . ?
O00D Fe3 O00E 77.3(2) . 3_766 ?
O00D Fe3 O00G 94.4(2) . . ?
O00D Fe3 O00H 178.8(2) . . ?
O00D Fe3 O00N 85.7(2) . . ?
O00D Fe3 N2 90.4(2) . . ?
O00E Fe3 O00A 77.12(19) 3_766 . ?
O00E Fe3 O00G 72.7(2) 3_766 . ?
O00E Fe3 O00N 140.6(2) 3_766 . ?
O00E Fe3 N2 141.6(2) 3_766 . ?
O00G Fe3 O00N 144.6(2) . . ?
O00H Fe3 O00A 76.93(19) . . ?
O00H Fe3 O00E 103.6(2) . 3_766 ?
O00H Fe3 O00G 86.7(2) . . ?
O00H Fe3 O00N 93.2(2) . . ?
O00H Fe3 N2 89.4(2) . . ?
N2 Fe3 O00A 141.2(2) . . ?
N2 Fe3 O00G 72.2(3) . . ?
N2 Fe3 O00N 72.4(3) . . ?
O00X Fe5 O00T 150.7(3) . . ?
O00X Fe5 N4 74.9(4) . . ?
O012 Fe5 O00T 91.1(4) . . ?
O012 Fe5 O00X 94.8(5) . . ?
O012 Fe5 O01A 153.1(5) . . ?
O012 Fe5 N4 111.7(4) . . ?
O01A Fe5 O00T 95.2(4) . . ?
O01A Fe5 O00X 92.4(5) . . ?
O01A Fe5 N4 95.1(5) . . ?
N4 Fe5 O00T 76.3(4) . . ?
N5 Fe5 O00T 106.5(4) . . ?
N5 Fe5 O00X 102.7(4) . . ?
N5 Fe5 O012 74.3(4) . . ?
N5 Fe5 O01A 78.8(4) . . ?
N5 Fe5 N4 173.5(4) . . ?
Fe4 O009 H009 130.9 . . ?
Fe1 O009 Fe4 109.1(2) 3_766 . ?
Fe1 O009 H009 119.8 3_766 . ?
Sn1 O00A Fe1 110.2(2) . . ?
Sn1 O00A Fe3 109.8(2) . . ?
Fe2 O00A Sn1 135.0(3) . . ?
Fe2 O00A Fe1 100.0(2) . . ?
Fe2 O00A Fe3 99.3(2) . . ?
Fe1 O00A Fe3 95.5(2) . . ?
Sn3 O00B Fe4 110.6(2) . . ?
Sn3 O00B Fe1 110.0(2) . 3_766 ?
Fe2 O00B Sn3 134.6(2) . . ?
Fe2 O00B Fe4 99.1(2) . . ?
Fe2 O00B Fe1 99.8(2) . 3_766 ?
Fe1 O00B Fe4 95.9(2) 3_766 . ?
Fe1 O00C Sn3 101.28(19) . 3_766 ?
C01B O00C Sn3 138.1(6) . 3_766 ?
C01B O00C Fe1 120.1(6) . . ?
Fe4 O00D H00D 104.0 . . ?
Fe3 O00D Fe4 109.4(3) . . ?
Fe3 O00D H00D 141.0 . . ?
Sn2 O00E Fe4 109.8(2) . 3_766 ?
Sn2 O00E Fe3 109.6(2) . 3_766 ?
Fe2 O00E Sn2 134.8(3) . . ?
Fe2 O00E Fe4 100.1(2) . 3_766 ?
Fe2 O00E Fe3 100.0(2) . 3_766 ?
Fe4 O00E Fe3 95.7(2) 3_766 3_766 ?
Fe4 O00F Sn2 101.64(18) . 3_766 ?
C00W O00F Sn2 135.4(5) . 3_766 ?
C00W O00F Fe4 120.6(5) . . ?
Fe3 O00G Sn2 102.4(2) . 3_766 ?
C01D O00G Sn2 136.5(5) . 3_766 ?
C01D O00G Fe3 120.1(6) . . ?
Fe1 O00H Fe3 109.6(2) . . ?
Fe1 O00H H00H 117.2 . . ?
Fe3 O00H H00H 133.0 . . ?
Sn1 O00I H00I 83.6 . . ?
Sn2 O00I Sn1 140.6(3) . . ?
Sn2 O00I H00I 98.0 . . ?
Sn3 O00J Sn2 140.4(3) . . ?
Sn3 O00J H00J 117.6 . . ?
Sn2 O00J H00J 99.2 . . ?
Fe4 O00K Sn3 103.1(2) . . ?
C01L O00K Sn3 136.5(5) . . ?
C01L O00K Fe4 120.1(5) . . ?
Sn3 O00L H00L 108.2 . . ?
Sn1 O00L Sn3 139.4(3) . . ?
Sn1 O00L H00L 112.4 . . ?
Fe1 O00M Sn1 102.26(19) . . ?
C01Q O00M Sn1 135.5(6) . . ?
C01Q O00M Fe1 121.4(6) . . ?
Fe3 O00N Sn1 102.7(2) . . ?
C01O O00N Sn1 136.1(6) . . ?
C01O O00N Fe3 119.4(6) . . ?
C011 N1 Fe1 119.3(6) . . ?
C015 N1 Fe1 120.3(6) . . ?
C015 N1 C011 120.4(7) . . ?
C010 N3 Fe4 120.1(5) . . ?
C010 N3 C016 120.5(7) . . ?
C016 N3 Fe4 119.3(5) . . ?
C01G N2 Fe3 119.1(6) . . ?
C01G N2 C01K 121.9(8) . . ?
C01K N2 Fe3 118.9(6) . . ?
C01M O00T Fe5 119.5(8) . . ?
O00F C00W C010 113.2(6) . . ?
O00O C00W O00F 126.5(8) . . ?
O00O C00W C010 120.3(7) . . ?
C01Y O00X Fe5 120.5(8) . . ?
N3 C010 C00W 113.9(6) . . ?
N3 C010 C01I 120.6(9) . . ?
C01I C010 C00W 125.5(8) . . ?
N1 C011 C01B 113.9(7) . . ?
N1 C011 C01F 121.8(10) . . ?
C01F C011 C01B 124.1(9) . . ?
C024 O012 Fe5 121.9(9) . . ?
N1 C015 C01H 120.0(10) . . ?
N1 C015 C01Q 113.3(7) . . ?
C01H C015 C01Q 126.7(10) . . ?
N3 C016 C018 121.8(9) . . ?
N3 C016 C01L 113.2(6) . . ?
C018 C016 C01L 124.8(9) . . ?
C016 C018 H018 121.4 . . ?
C016 C018 C019 117.3(9) . . ?
C019 C018 H018 121.4 . . ?
C018 C019 H019 119.6 . . ?
C01I C019 C018 120.7(8) . . ?
C01I C019 H019 119.6 . . ?
C2 O01A Fe5 119.0(8) . . ?
O00C C01B C011 114.3(8) . . ?
O00Z C01B O00C 125.4(9) . . ?
O00Z C01B C011 120.2(7) . . ?
C01S N4 Fe5 117.1(9) . . ?
C01X N4 Fe5 118.5(7) . . ?
C01X N4 C01S 124.1(10) . . ?
O00G C01D C01G 113.2(7) . . ?
O00V C01D O00G 125.7(9) . . ?
O00V C01D C01G 121.1(8) . . ?
Sn2 C01E H01A 106.0 . . ?
Sn2 C01E H01B 106.0 . . ?
H01A C01E H01B 106.3 . . ?
C1AA C01E Sn2 125.2(9) . . ?
C1AA C01E H01A 106.0 . . ?
C1AA C01E H01B 106.0 . . ?
C011 C01F H01F 121.4 . . ?
C011 C01F C01T 117.2(10) . . ?
C01T C01F H01F 121.4 . . ?
N2 C01G C01D 115.2(7) . . ?
N2 C01G C01Z 120.7(10) . . ?
C01Z C01G C01D 124.1(10) . . ?
C015 C01H H01H 119.5 . . ?
C01T C01H C015 121.1(11) . . ?
C01T C01H H01H 119.5 . . ?
C010 C01I H01I 120.5 . . ?
C019 C01I C010 119.1(9) . . ?
C019 C01I H01I 120.5 . . ?
C01P C01J H01J 120.8 . . ?
C01U C01J H01J 120.8 . . ?
C01U C01J C01P 118.5(11) . . ?
N2 C01K C01O 114.3(8) . . ?
N2 C01K C026 120.6(10) . . ?
C026 C01K C01O 124.9(10) . . ?
O00K C01L C016 114.6(7) . . ?
O00Y C01L O00K 124.4(8) . . ?
O00Y C01L C016 121.0(7) . . ?
O00T C01M C01S 114.1(9) . . ?
O00U C01M O00T 125.6(11) . . ?
O00U C01M C01S 120.2(8) . . ?
Sn3 C01N H01C 108.7 . . ?
Sn3 C01N H01D 108.7 . . ?
H01C C01N H01D 107.6 . . ?
C02E C01N Sn3 114.0(9) . . ?
C02E C01N H01C 108.7 . . ?
C02E C01N H01D 108.7 . . ?
O00N C01O C01K 114.4(8) . . ?
O017 C01O O00N 123.7(9) . . ?
O017 C01O C01K 121.8(9) . . ?
C01J C01P H01P 120.0 . . ?
C01S C01P C01J 119.9(10) . . ?
C01S C01P H01P 120.0 . . ?
O00M C01Q C015 113.3(8) . . ?
O013 C01Q O00M 125.4(10) . . ?
O013 C01Q C015 121.2(8) . . ?
C022 N5 Fe5 123.0(4) . . ?
C022 N5 C02A 120.0 . . ?
C02A N5 Fe5 116.9(4) . . ?
N5 C022 C4 120.0 . . ?
N5 C022 C024 104.3(7) . . ?
C4 C022 C024 135.7(7) . . ?
C022 C4 H4 120.0 . . ?
C5 C4 C022 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C1 120.0 . . ?
C1 C5 H5 120.0 . . ?
C5 C1 H1 120.0 . . ?
C5 C1 C02A 120.0 . . ?
C02A C1 H1 120.0 . . ?
N5 C02A C2 112.6(6) . . ?
C1 C02A N5 120.0 . . ?
C1 C02A C2 127.4(6) . . ?
N4 C01S C01M 112.8(9) . . ?
C01P C01S N4 118.9(12) . . ?
C01P C01S C01M 128.3(10) . . ?
C01F C01T H01T 120.2 . . ?
C01H C01T C01F 119.6(9) . . ?
C01H C01T H01T 120.2 . . ?
C01J C01U H01U 120.4 . . ?
C01X C01U C01J 119.2(14) . . ?
C01X C01U H01U 120.4 . . ?
H01K O01V H01L 104.5 . . ?
Sn1 C01W H01E 102.6 . . ?
Sn1 C01W H01G 102.6 . . ?
H01E C01W H01G 104.9 . . ?
C3AA C01W Sn1 138.1(10) . . ?
C3AA C01W H01E 102.6 . . ?
C3AA C01W H01G 102.6 . . ?
N4 C01X C01U 119.3(11) . . ?
N4 C01X C01Y 111.5(11) . . ?
C01U C01X C01Y 129.2(14) . . ?
O00X C01Y C01X 114.0(12) . . ?
O014 C01Y O00X 125.8(12) . . ?
O014 C01Y C01X 120.0(11) . . ?
C01G C01Z H01Z 120.8 . . ?
C01G C01Z C028 118.4(12) . . ?
C028 C01Z H01Z 120.8 . . ?
O01A C2 C02A 112.6(8) . . ?
O027 C2 O01A 123.9(14) . . ?
O027 C2 C02A 123.2(13) . . ?
O012 C024 C022 116.4(10) . . ?
O012 C024 O020 127.3(15) . . ?
O020 C024 C022 116.3(12) . . ?
C01K C026 H026 120.6 . . ?
C028 C026 C01K 118.9(12) . . ?
C028 C026 H026 120.6 . . ?
C01Z C028 H028 120.4 . . ?
C026 C028 C01Z 119.3(11) . . ?
C026 C028 H028 120.4 . . ?
H02A C02C H02B 106.8 . . ?
C02D C02C H02A 107.0 . . ?
C02D C02C H02B 107.0 . . ?
C3AA C02C H02A 107.0 . . ?
C3AA C02C H02B 107.0 . . ?
C3AA C02C C02D 121.2(15) . . ?
C02C C02D H02C 114.1 . . ?
C02C C02D H02D 97.4 . . ?
C02C C02D H02E 116.2 . . ?
H02C C02D H02D 109.4 . . ?
H02C C02D H02E 109.5 . . ?
H02D C02D H02E 109.5 . . ?
C01N C02E H02F 105.4 . . ?
C01N C02E H02G 105.4 . . ?
H02F C02E H02G 106.0 . . ?
C0AA C02E C01N 127.7(16) . . ?
C0AA C02E H02F 105.4 . . ?
C0AA C02E H02G 105.4 . . ?
C02E C0AA H0AA 107.2 . . ?
C02E C0AA H0AB 107.2 . . ?
C02E C0AA C8 120.5(17) . . ?
H0AA C0AA H0AB 106.8 . . ?
C8 C0AA H0AA 107.2 . . ?
C8 C0AA H0AB 107.2 . . ?
C0AA C8 H8A 108.6 . . ?
C0AA C8 H8B 117.6 . . ?
C0AA C8 H8C 101.9 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.4 . . ?
C01E C1AA H1AA 108.2 . . ?
C01E C1AA H1AB 108.2 . . ?
C01E C1AA C13 116.5(13) . . ?
H1AA C1AA H1AB 107.3 . . ?
C13 C1AA H1AA 108.2 . . ?
C13 C1AA H1AB 108.2 . . ?
C1AA C13 H13C 103.3 . . ?
C1AA C13 H13D 103.3 . . ?
C1AA C13 H13A 108.7 . . ?
C1AA C13 H13B 108.7 . . ?
C1AA C13 C37A 114.0(10) . . ?
H13C C13 H13D 105.2 . . ?
H13A C13 H13B 107.6 . . ?
C37B C13 C1AA 135.4(14) . . ?
C37B C13 H13C 103.3 . . ?
C37B C13 H13D 103.3 . . ?
C37A C13 H13A 108.7 . . ?
C37A C13 H13B 108.7 . . ?
C13 C37B H37A 109.8 . . ?
C13 C37B H37B 109.8 . . ?
C13 C37B H37C 108.9 . . ?
H37A C37B H37B 109.4 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C13 C37A H37D 108.5 . . ?
C13 C37A H37E 110.7 . . ?
C13 C37A H37F 109.2 . . ?
H37D C37A H37E 109.4 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C01W C3AA H3AA 103.8 . . ?
C01W C3AA H3AB 103.8 . . ?
C02C C3AA C01W 133.6(11) . . ?
C02C C3AA H3AA 103.8 . . ?
C02C C3AA H3AB 103.8 . . ?
H3AA C3AA H3AB 105.4 . . ?

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
Sn3 O00C C01B O00Z -9.2(14) 3_766 . . . ?
Sn3 O00C C01B C011 170.6(5) 3_766 . . . ?
Sn3 O00K C01L O00Y -8.3(16) . . . . ?
Sn3 O00K C01L C016 174.0(6) . . . . ?
Sn3 C01N C02E C0AA -177(2) . . . . ?
Sn1 O00M C01Q O013 -17.9(17) . . . . ?
Sn1 O00M C01Q C015 165.7(5) . . . . ?
Sn1 O00N C01O O017 11.8(18) . . . . ?
Sn1 O00N C01O C01K -170.1(7) . . . . ?
Sn1 C01W C3AA C02C 137.8(15) . . . . ?
Sn2 O00F C00W O00O -14.1(13) 3_766 . . . ?
Sn2 O00F C00W C010 164.1(5) 3_766 . . . ?
Sn2 O00G C01D O00V 9.5(14) 3_766 . . . ?
Sn2 O00G C01D C01G -168.2(6) 3_766 . . . ?
Sn2 C01E C1AA C13 -160.6(16) . . . . ?
Fe4 O00F C00W O00O -173.0(7) . . . . ?
Fe4 O00F C00W C010 5.1(9) . . . . ?
Fe4 O00K C01L O00Y -179.7(9) . . . . ?
Fe4 O00K C01L C016 2.6(11) . . . . ?
Fe4 N3 C010 C00W -0.6(9) . . . . ?
Fe4 N3 C010 C01I -179.8(6) . . . . ?
Fe4 N3 C016 C018 179.8(7) . . . . ?
Fe4 N3 C016 C01L 5.0(10) . . . . ?
Fe1 O00C C01B O00Z -179.5(7) . . . . ?
Fe1 O00C C01B C011 0.3(9) . . . . ?
Fe1 O00M C01Q O013 174.8(9) . . . . ?
Fe1 O00M C01Q C015 -1.6(11) . . . . ?
Fe1 N1 C011 C01B 4.2(9) . . . . ?
Fe1 N1 C011 C01F 179.7(7) . . . . ?
Fe1 N1 C015 C01H 178.7(7) . . . . ?
Fe1 N1 C015 C01Q 0.3(9) . . . . ?
Fe3 O00G C01D O00V 176.0(7) . . . . ?
Fe3 O00G C01D C01G -1.6(9) . . . . ?
Fe3 O00N C01O O017 173.3(10) . . . . ?
Fe3 O00N C01O C01K -8.6(12) . . . . ?
Fe3 N2 C01G C01D 2.1(10) . . . . ?
Fe3 N2 C01G C01Z -176.4(9) . . . . ?
Fe3 N2 C01K C01O -2.7(12) . . . . ?
Fe3 N2 C01K C026 -178.9(10) . . . . ?
Fe5 O00T C01M O00U -179.3(8) . . . . ?
Fe5 O00T C01M C01S -1.8(11) . . . . ?
Fe5 O00X C01Y O014 -178.9(12) . . . . ?
Fe5 O00X C01Y C01X 6.3(17) . . . . ?
Fe5 O012 C024 C022 1(2) . . . . ?
Fe5 O012 C024 O020 178.2(15) . . . . ?
Fe5 O01A C2 C02A -2.1(17) . . . . ?
Fe5 O01A C2 O027 -176.3(12) . . . . ?
Fe5 N4 C01S C01M 5.0(11) . . . . ?
Fe5 N4 C01S C01P -175.2(8) . . . . ?
Fe5 N4 C01X C01U 174.0(10) . . . . ?
Fe5 N4 C01X C01Y -5.2(15) . . . . ?
Fe5 N5 C022 C4 -179.0(8) . . . . ?
Fe5 N5 C022 C024 3.9(11) . . . . ?
Fe5 N5 C02A C1 179.1(7) . . . . ?
Fe5 N5 C02A C2 -0.4(10) . . . . ?
O00F C00W C010 N3 -2.9(10) . . . . ?
O00F C00W C010 C01I 176.3(8) . . . . ?
O00G C01D C01G N2 -0.3(11) . . . . ?
O00G C01D C01G C01Z 178.2(10) . . . . ?
O00O C00W C010 N3 175.4(8) . . . . ?
O00O C00W C010 C01I -5.5(13) . . . . ?
N1 C011 C01B O00C -2.8(10) . . . . ?
N1 C011 C01B O00Z 177.0(8) . . . . ?
N1 C011 C01F C01T 2.8(13) . . . . ?
N1 C015 C01H C01T 0.2(15) . . . . ?
N1 C015 C01Q O00M 0.8(12) . . . . ?
N1 C015 C01Q O013 -175.7(10) . . . . ?
N3 C010 C01I C019 -1.0(14) . . . . ?
N3 C016 C018 C019 0.8(15) . . . . ?
N3 C016 C01L O00K -4.8(12) . . . . ?
N3 C016 C01L O00Y 177.4(10) . . . . ?
N2 C01G C01Z C028 -4.9(19) . . . . ?
N2 C01K C01O O00N 7.3(14) . . . . ?
N2 C01K C01O O017 -174.6(11) . . . . ?
N2 C01K C026 C028 -4(2) . . . . ?
O00T C01M C01S N4 -2.1(13) . . . . ?
O00T C01M C01S C01P 178.1(11) . . . . ?
O00U C01M C01S N4 175.5(9) . . . . ?
O00U C01M C01S C01P -4.2(17) . . . . ?
O00V C01D C01G N2 -178.1(8) . . . . ?
O00V C01D C01G C01Z 0.4(15) . . . . ?
C00W C010 C01I C019 180.0(9) . . . . ?
C010 N3 C016 C018 -2.9(13) . . . . ?
C010 N3 C016 C01L -177.7(8) . . . . ?
C011 N1 C015 C01H 0.6(12) . . . . ?
C011 N1 C015 C01Q -177.9(7) . . . . ?
C011 C01F C01T C01H -1.9(15) . . . . ?
C015 N1 C011 C01B -177.7(7) . . . . ?
C015 N1 C011 C01F -2.2(12) . . . . ?
C015 C01H C01T C01F 0.5(16) . . . . ?
C016 N3 C010 C00W -177.8(7) . . . . ?
C016 N3 C010 C01I 3.0(12) . . . . ?
C016 C018 C019 C01I 1.2(16) . . . . ?
C018 C016 C01L O00K -179.5(9) . . . . ?
C018 C016 C01L O00Y 2.8(16) . . . . ?
C018 C019 C01I C010 -1.1(16) . . . . ?
C01B C011 C01F C01T 177.8(8) . . . . ?
N4 C01X C01Y O00X -0.6(18) . . . . ?
N4 C01X C01Y O014 -175.7(13) . . . . ?
C01D C01G C01Z C028 176.7(12) . . . . ?
C01E C1AA C13 C37B 48(6) . . . . ?
C01E C1AA C13 C37A 29(5) . . . . ?
C01F C011 C01B O00C -178.2(8) . . . . ?
C01F C011 C01B O00Z 1.6(13) . . . . ?
C01G N2 C01K C01O 178.6(9) . . . . ?
C01G N2 C01K C026 2.4(16) . . . . ?
C01G C01Z C028 C026 3(2) . . . . ?
C01H C015 C01Q O00M -177.5(9) . . . . ?
C01H C015 C01Q O013 5.9(16) . . . . ?
C01J C01P C01S N4 2.5(17) . . . . ?
C01J C01P C01S C01M -177.8(11) . . . . ?
C01J C01U C01X N4 0(2) . . . . ?
C01J C01U C01X C01Y 178.7(13) . . . . ?
C01K N2 C01G C01D -179.2(8) . . . . ?
C01K N2 C01G C01Z 2.3(15) . . . . ?
C01K C026 C028 C01Z 2(3) . . . . ?
C01L C016 C018 C019 175.0(10) . . . . ?
C01N C02E C0AA C8 176(2) . . . . ?
C01O C01K C026 C028 179.9(14) . . . . ?
C01P C01J C01U C01X 1(2) . . . . ?
C01Q C015 C01H C01T 178.5(10) . . . . ?
N5 C022 C4 C5 0.0 . . . . ?
N5 C022 C024 O012 -2.9(17) . . . . ?
N5 C022 C024 O020 179.5(14) . . . . ?
N5 C02A C2 O01A 1.6(16) . . . . ?
N5 C02A C2 O027 175.9(13) . . . . ?
C022 N5 C02A C1 0.0 . . . . ?
C022 N5 C02A C2 -179.5(11) . . . . ?
C022 C4 C5 C1 0.0 . . . . ?
C4 C022 C024 O012 -179.3(10) . . . . ?
C4 C022 C024 O020 3(2) . . . . ?
C4 C5 C1 C02A 0.0 . . . . ?
C5 C1 C02A N5 0.0 . . . . ?
C5 C1 C02A C2 179.4(13) . . . . ?
C1 C02A C2 O01A -177.8(10) . . . . ?
C1 C02A C2 O027 -4(2) . . . . ?
C02A N5 C022 C4 0.0 . . . . ?
C02A N5 C022 C024 -177.1(11) . . . . ?
C01S N4 C01X C01U 0.2(19) . . . . ?
C01S N4 C01X C01Y -178.9(11) . . . . ?
C01U C01J C01P C01S -2.6(18) . . . . ?
C01U C01X C01Y O00X -179.7(14) . . . . ?
C01U C01X C01Y O014 5(2) . . . . ?
C01X N4 C01S C01M 178.9(11) . . . . ?
C01X N4 C01S C01P -1.3(17) . . . . ?
C024 C022 C4 C5 176.0(15) . . . . ?
C026 C01K C01O O00N -176.7(12) . . . . ?
C026 C01K C01O O017 1(2) . . . . ?
C02D C02C C3AA C01W -147.5(17) . . . . ?

_smtbx_masks_special_details     ?
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 0.399 0.250 -0.674 684.2 147.0 ?
2 0.601 0.750 -0.715 684.2 155.2 ?

_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 4.112
_oxdiff_exptl_absorpt_empirical_full_min 0.511

# start Validation Reply Form
_vrf_PLAT973_1                   
;
PROBLEM: PLAT973_ALERT_2_A Check Calcd Positive Resid. Density on       Fe2       2.78 eA-3 
RESPONSE: The atomic species have been correctly assigned. 
Despite measurements at low temperatures (150 K), some of the butyl carbon atoms in the 
structure still exhibit disorder, which triggers high positive residual density.
;
# end Validation Reply Form
