# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2075089'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H94 N4 Si4, 2(C2 H3 N)'
_chemical_formula_sum            'C108 H100 N6 Si4'
_chemical_formula_weight         1594.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     DGD0239
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'
Si Si 0.2541 0.3302 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1696(2)
_cell_length_b                   13.5821(2)
_cell_length_c                   16.0892(2)
_cell_angle_alpha                89.2370(10)
_cell_angle_beta                 71.1150(10)
_cell_angle_gamma                61.112(2)
_cell_volume                     2348.33(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    57971
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9270
_cell_measurement_theta_min      2.9230
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark purple'
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             846
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0956
-1 -1 0 0.1111
2 0 1 0.0837
-2 0 -1 0.1248
0 -2 1 0.0833
0 -1 0 0.0806
0 1 0 0.1034
0 0 1 0.0302
0 0 -1 0.0245

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
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
0.9982 1.0024 0.0028 0.0083 0.0390 0.1310
-0.9982 -1.0024 -0.0028 -0.0083 -0.0390 -0.1310
1.9998 0.0040 0.9904 0.0071 -0.1792 0.1977
-1.9998 -0.0040 -0.9904 -0.0071 0.1792 -0.1977
0.0033 -2.0008 0.9848 -0.0096 -0.2572 -0.0642
0.0019 -0.9983 -0.0077 0.0456 -0.1206 -0.0263
-0.0019 0.9983 0.0077 -0.0456 0.1206 0.0263
-0.0004 -0.0041 1.0002 -0.1008 -0.0160 -0.0117
0.0004 0.0041 -1.0002 0.1008 0.0160 0.0117

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            89543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         2.947
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  53.00   0.50    0.08    --   50.00  78.00 144.72   52
  2  ω     26.00  52.00   0.50    0.08    --   50.00  80.00  72.56   52
  3  ω     25.00 120.00   0.50    0.08    --   47.95  77.00-120.00  190
  4  ω     97.00 124.00   0.50    0.32    --  107.75-141.00 -18.68   54
  5  ω     50.00 133.00   0.50    0.32    --  107.75-155.00 -10.00  166
  6  ω     47.00  73.00   0.50    0.32    --  107.75-141.00 -18.68   52
  7  ω     45.00  87.00   0.50    0.32    --  107.75-142.00 -95.30   84
  8  ω     92.00 124.00   0.50    0.32    --  107.75-142.00 -95.30   64
  9  ω     36.00 112.00   0.50    0.32    --  107.75-125.00-180.00  152
 10  ω     73.00 112.00   0.50    0.32    --  107.75-125.00-150.00   78
 11  ω     50.00 115.00   0.50    0.08    --   47.95-155.00 -10.00  130
 12  ω     87.00 112.00   0.50    0.32    --  107.75-125.00  60.00   50
 13  ω     36.00 112.00   0.50    0.32    --  107.75-125.00   0.00  152
 14  ω     77.00 102.00   0.50    0.32    --  107.75 -95.00   0.00   50
 15  ω     44.00  70.00   0.50    0.32    --  107.75-125.00  60.00   52
 16  ω     32.00  93.00   0.50    0.08    --   47.95-121.00 147.00  122
 17  ω     35.00  64.00   0.50    0.32    --  107.75 -95.00   0.00   58
 18  ω     55.00 109.00   0.50    0.32    --  107.75-125.00 120.00  108
 19  ω     35.00 109.00   0.50    0.32    --  107.75-121.00 147.00  148
 20  ω     35.00  60.00   0.50    0.32    --  107.75 -61.00 150.00   50
 21  ω     38.00  63.00   0.50    0.32    --  107.75 -77.00 -60.00   50
 22  ω     71.00 104.00   0.50    0.32    --  107.75 -77.00 -60.00   66
 23  ω     35.00 105.00   0.50    0.32    --  107.75 -77.00   0.00  140
 24  ω     53.00  84.00   0.50    0.32    --  107.75 -77.00-150.00   62
 25  ω     35.00 104.00   0.50    0.32    --  107.75 -77.00-180.00  138
 26  ω     35.00 103.00   0.50    0.32    --  107.75 -77.00-120.00  136
 27  ω     36.00  86.00   0.50    0.32    --  107.75 -77.00  30.00  100
 28  ω     98.00 178.00   0.50    0.32    --  107.75 121.00-129.00  160
 29  ω     75.00 162.00   0.50    0.32    --  107.75 155.00  28.00  174
 30  ω    137.00 172.00   0.50    0.32    --  107.75  30.00 150.00   70
 31  ω     35.00  61.00   0.50    0.08    --   58.00  78.00 146.75   52
 32  ω     38.00  64.00   0.50    0.08    --   62.00  80.00  86.48   52
 33  ω     46.00  76.00   0.50    0.08    --   70.00  79.00  84.79   60
 34  ω     43.00  69.00   0.50    0.08    --   66.00  77.00  52.15   52
 35  ω     42.00  68.00   0.50    0.08    --   66.00  79.00   0.22   52
 36  ω     35.00  60.00   0.50    0.08    --   58.00  77.00-116.00   50
 37  ω     89.00 115.00   0.50    0.32    --  107.75  77.00-180.00   52
 38  ω     85.00 130.00   0.50    0.32    --  107.75  77.00-150.00   90
 39  ω     88.00 177.00   0.50    0.32    --  107.75  77.00-120.00  178
 40  ω    142.00 168.00   0.50    0.32    --  107.75  77.00   0.00   52
 41  ω    129.00 177.00   0.50    0.32    --  107.75  77.00  30.00   96
 42  ω     86.00 128.00   0.50    0.32    --  107.75  77.00   0.00   84
 43  ω     86.00 112.00   0.50    0.32    --  107.75  77.00  30.00   52
 44  ω    125.00 151.00   0.50    0.32    --  107.75  77.00 120.00   52
 45  ω     85.00 170.00   0.50    0.32    --  107.75  77.00 150.00  170
 46  ω     89.00 114.00   0.50    0.32    --  107.75  77.00 120.00   50
 47  ω    143.00 169.00   0.50    0.32    --  107.75  77.00 -30.00   52
 48  ω     89.00 130.00   0.50    0.32    --  107.75  77.00 -60.00   82
 49  ω     85.00 148.00   0.50    0.32    --  107.75  77.00 -90.00  126
 50  ω    150.00 175.00   0.50    0.32    --  107.75  77.00 -90.00   50
 51  ω    141.00 176.00   0.50    0.32    --  107.75  77.00-150.00   70
 52  ω    136.00 161.00   0.50    0.32    --  107.75  77.00 -60.00   50
 53  ω     86.00 115.00   0.50    0.32    --  107.75  77.00 -30.00   58
 54  ω     49.00  76.00   0.50    0.08    --   70.00  74.00 -13.56   54
 55  ω     41.00  76.00   0.50    0.08    --   62.00  73.00 -18.79   70
 56  ω     91.00 173.00   0.50    0.32    --  107.75  72.00-161.74  164
 57  ω     93.00 139.00   0.50    0.32    --  107.75  61.00 -90.00   92
 58  ω     94.00 154.00   0.50    0.32    --  107.75  61.00 -30.00  120
 59  ω     93.00 177.00   0.50    0.32    --  107.75  61.00  60.00  168
 60  ω     88.00 150.00   0.50    0.32    --  107.75  77.00  60.00  124
 61  ω     97.00 178.00   0.50    0.32    --  107.75  61.00  90.00  162
 62  ω     94.00 150.00   0.50    0.32    --  107.75  61.00 150.00  112
 63  ω     36.00  62.00   0.50    0.08    --   58.00  76.00 177.46   52
 64  ω    124.00 177.00   0.50    0.32    --  107.75  61.00 120.00  106
 65  ω     91.00 116.00   0.50    0.32    --  107.75  61.00 120.00   50
 66  ω     92.00 178.00   0.50    0.32    --  107.75  61.00   0.00  172
 67  ω     91.00 160.00   0.50    0.32    --  107.75  61.00  30.00  138
 68  ω     95.00 129.00   0.50    0.32    --  107.75  30.00 150.00   68
 69  ω     91.00 175.00   0.50    0.32    --  107.75  61.00 -60.00  168
 70  ω     96.00 150.00   0.50    0.32    --  107.75  61.00-120.00  108
 71  ω     96.00 170.00   0.50    0.32    --  107.75  61.00-180.00  148
 72  ω    -25.00   7.00   0.50    0.08    --   10.00 103.00-177.25   64
 73  ω     -6.00  29.00   0.50    0.08    --   26.00  96.00-123.35   70
 74  ω      8.00  34.00   0.50    0.08    --   38.00  93.00-155.30   52
 75  ω    -14.00  28.00   0.50    0.08    --   18.00  97.00 -34.87   84
 76  ω     17.00  43.00   0.50    0.08    --   46.00  90.00 -81.03   52
 77  ω     17.00  43.00   0.50    0.08    --   46.00  90.00  -6.50   52
 78  ω      9.00  42.00   0.50    0.08    --   38.00  91.00  83.23   66
 79  ω   -107.00 -28.00   0.50    0.08    --  -47.95 155.00  28.00  158
 80  ω    -84.00 -13.00   0.50    0.32    --  -86.25 121.00-129.00  142
 81  ω    -84.00 -10.00   0.50    0.08    --  -47.95 121.00-129.00  148
 82  ω    -62.00 -34.00   0.50    0.08    --  -58.00 -80.00 -81.47   56
 83  ω    -73.00 -30.00   0.50    0.08    --  -54.00 -79.00-124.52   86
 84  ω   -121.00 -79.00   0.50    0.08    --  -54.00 -79.00-124.52   84
 85  ω   -111.00 -84.00   0.50    0.08    --  -58.00 -80.00 -81.47   54
 86  ω    -93.00 -62.00   0.50    0.32    --  -86.25 -80.00 -95.08   62
 87  ω    -90.00 -63.00   0.50    0.32    --  -86.25 -78.00 -69.13   54
 88  ω    -91.00 -63.00   0.50    0.32    --  -86.25 -77.00 -60.00   56
 89  ω   -111.00 -63.00   0.50    0.32    --  -86.25 -77.00-180.00   96
 90  ω    -92.00 -63.00   0.50    0.32    --  -86.25 -77.00-120.00   58
 91  ω    -73.00 -32.00   0.50    0.08    --  -54.00 -77.00 -34.81   82
 92  ω   -117.00 -63.00   0.50    0.32    --  -86.25 -77.00-150.00  108
 93  ω   -120.00 -25.00   0.50    0.08    --  -47.95 -77.00  60.00  190
 94  ω    -91.00 -65.00   0.50    0.32    --  -86.25 -77.00 150.00   52
 95  ω    -90.00 -64.00   0.50    0.32    --  -86.25 -79.00 135.04   52
 96  ω    -91.00 -65.00   0.50    0.32    --  -86.25 -77.00  90.00   52
 97  ω    -89.00 -63.00   0.50    0.32    --  -86.25 -77.00  60.00   52
 98  ω    -84.00 -59.00   0.50    0.32    --  -82.00 -76.00  95.46   50
 99  ω    -85.00 -59.00   0.50    0.32    --  -82.00 -76.00 -18.94   52
100  ω    -91.00 -39.00   0.50    0.08    --  -62.00 -76.00  10.02  104
101  ω   -111.00 -64.00   0.50    0.32    --  -86.25 -76.00  25.40   94
102  ω    -78.00 -52.00   0.50    0.32    --  -74.00 -75.00 101.72   52
103  ω   -122.00 -64.00   0.50    0.32    --  -86.25 -75.00   4.85  116
104  ω    -78.00 -52.00   0.50    0.32    --  -74.00 -75.00-119.21   52
105  ω   -155.00-129.00   0.50    0.32    --  -86.25 -77.00-150.00   52
106  ω   -122.00 -96.00   0.50    0.08    --  -54.00 -77.00 -34.81   52
107  ω    -97.00 -65.00   0.50    0.32    --  -86.25 -75.00 -26.96   64
108  ω    -78.00 -52.00   0.50    0.32    --  -74.00 -75.00-159.95   52
109  ω   -156.00-130.00   0.50    0.32    --  -86.25 -76.00  25.40   52
110  ω    -90.00 -64.00   0.50    0.32    --  -86.25 -75.00 117.75   52
111  ω    -77.00 -40.00   0.50    0.08    --  -62.00 -74.00 163.01   74
112  ω    -78.00 -52.00   0.50    0.32    --  -74.00 -74.00 155.18   52
113  ω    -80.00 -54.00   0.50    0.32    --  -74.00 -73.00 119.57   52
114  ω    -94.00 -64.00   0.50    0.32    --  -86.25 -75.00 159.01   60
115  ω   -144.00-118.00   0.50    0.32    --  -86.25 -75.00 159.01   52
116  ω    -94.00 -64.00   0.50    0.32    --  -86.00 -74.00  41.48   60
117  ω    -82.00 -53.00   0.50    0.32    --  -74.00 -73.00-100.94   58
118  ω    -80.00 -54.00   0.50    0.32    --  -74.00 -73.00-148.54   52
119  ω   -106.00 -66.00   0.50    0.32    --  -86.25 -73.00-163.67   80
120  ω   -154.00-112.00   0.50    0.32    --  -86.25 -73.00-163.67   84
121  ω   -139.00 -47.00   0.50    0.08    --  -66.00 -67.00 -81.12  184
122  ω    -99.00 -66.00   0.50    0.32    --  -86.25 -70.00 -49.42   66
123  ω   -122.00 -35.00   0.50    0.08    --  -47.95 -19.00  90.00  174
124  ω    -98.00 -65.00   0.50    0.32    --  -86.25 -72.00  63.00   66
125  ω    -93.00 -67.00   0.50    0.32    --  -86.25 -71.00  89.41   52
126  ω   -159.00 -76.00   0.50    0.32    --  -86.25-121.00 147.00  166
127  ω   -145.00 -53.00   0.50    0.32    --  -86.25-155.00 -10.00  184
128  ω   -120.00 -53.00   0.50    0.08    --  -47.95-155.00 -10.00  134
;
_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      0.0536239000
_diffrn_orient_matrix_UB_12      -0.0447934000
_diffrn_orient_matrix_UB_13      -0.1008996000
_diffrn_orient_matrix_UB_21      -0.0821345000
_diffrn_orient_matrix_UB_22      0.1207654000
_diffrn_orient_matrix_UB_23      -0.0155676000
_diffrn_orient_matrix_UB_31      0.1045279000
_diffrn_orient_matrix_UB_32      0.0265955000
_diffrn_orient_matrix_UB_33      -0.0115225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7859
_reflns_number_total             8389
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.041
_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)+(0.0377P)²+1.1534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H2)=1-FVAR(1)
 Sof(H1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C102(H102), C103(H103), C113(H113), C115(H115), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C132(H132), C133(H133),
 C134(H134), C135(H135), C136(H136), N2(H2), C202(H202), C203(H203), C213(H213),
  C215(H215), C222(H222), C223(H223), C224(H224), C225(H225), C226(H226),
 C232(H232), C233(H233), C234(H234), C235(H235), C236(H236)
3.b Idealised Me refined as rotating group:
 C141(H14A,H14B,H14C), C142(H14D,H14E,H14F), C143(H14G,H14H,H14I), C241(H24A,
 H24B,H24C), C242(H24D,H24E,H24F), C243(H24G,H24H,H24I), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_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
N1 N 1.06268(9) 0.52010(8) 0.36930(7) 0.0160(2) Uani 1 1 d . . . . .
H1 H 1.036950 0.512758 0.425506 0.019 Uiso 0.63(2) 1 calc R U P A 1
C101 C 1.18444(11) 0.47753(10) 0.31450(8) 0.0163(2) Uani 1 1 d . . . . .
C102 C 1.18614(11) 0.50804(11) 0.22853(8) 0.0190(3) Uani 1 1 d . . . . .
H102 H 1.258059 0.489568 0.177752 0.023 Uiso 1 1 calc R U . . .
C103 C 1.06659(12) 0.56799(11) 0.23283(8) 0.0192(3) Uani 1 1 d . . . . .
H103 H 1.039672 0.599115 0.185613 0.023 Uiso 1 1 calc R U . . .
C104 C 0.98787(11) 0.57597(10) 0.32176(8) 0.0161(2) Uani 1 1 d . . . . .
C105 C 0.85805(11) 0.62911(10) 0.35267(8) 0.0163(2) Uani 1 1 d . . . . .
C111 C 0.80024(11) 0.67751(10) 0.28456(8) 0.0166(2) Uani 1 1 d . . . . .
C112 C 0.79066(11) 0.77922(10) 0.25677(8) 0.0173(2) Uani 1 1 d . . . . .
C113 C 0.75489(11) 0.81176(10) 0.18344(8) 0.0187(3) Uani 1 1 d . . . . .
H113 H 0.753293 0.878013 0.162445 0.022 Uiso 1 1 calc R U . . .
C114 C 0.72143(11) 0.75041(10) 0.13994(8) 0.0190(3) Uani 1 1 d . . . . .
C115 C 0.72315(12) 0.65411(11) 0.17348(8) 0.0202(3) Uani 1 1 d . . . . .
H115 H 0.695496 0.613774 0.147642 0.024 Uiso 1 1 calc R U . . .
C116 C 0.76420(11) 0.61560(10) 0.24362(8) 0.0186(3) Uani 1 1 d . . . . .
C121 C 0.81464(11) 0.85400(10) 0.30519(8) 0.0191(3) Uani 1 1 d . . . . .
C122 C 0.90203(14) 0.88472(13) 0.26060(10) 0.0295(3) Uani 1 1 d . . . . .
H122 H 0.947883 0.857070 0.198568 0.035 Uiso 1 1 calc R U . . .
C123 C 0.92305(15) 0.95541(13) 0.30576(11) 0.0351(3) Uani 1 1 d . . . . .
H123 H 0.984002 0.974667 0.274675 0.042 Uiso 1 1 calc R U . . .
C124 C 0.85581(15) 0.99771(12) 0.39550(10) 0.0310(3) Uani 1 1 d . . . . .
H124 H 0.870686 1.045590 0.426360 0.037 Uiso 1 1 calc R U . . .
C125 C 0.76661(14) 0.97003(12) 0.44032(9) 0.0301(3) Uani 1 1 d . . . . .
H125 H 0.718807 1.000310 0.501843 0.036 Uiso 1 1 calc R U . . .
C126 C 0.74670(13) 0.89798(11) 0.39556(9) 0.0237(3) Uani 1 1 d . . . . .
H126 H 0.686034 0.878568 0.427046 0.028 Uiso 1 1 calc R U . . .
C131 C 0.77205(12) 0.50786(11) 0.27289(8) 0.0210(3) Uani 1 1 d . . . . .
C132 C 0.88706(14) 0.40974(11) 0.25657(9) 0.0272(3) Uani 1 1 d . . . . .
H132 H 0.961271 0.411324 0.226729 0.033 Uiso 1 1 calc R U . . .
C133 C 0.89443(16) 0.30975(12) 0.28338(10) 0.0339(3) Uani 1 1 d . . . . .
H133 H 0.973436 0.243128 0.271135 0.041 Uiso 1 1 calc R U . . .
C134 C 0.78700(17) 0.30680(13) 0.32792(10) 0.0365(4) Uani 1 1 d . . . . .
H134 H 0.791953 0.238562 0.346807 0.044 Uiso 1 1 calc R U . . .
C135 C 0.67263(16) 0.40366(14) 0.34473(11) 0.0382(4) Uani 1 1 d . . . . .
H135 H 0.598642 0.402067 0.375428 0.046 Uiso 1 1 calc R U . . .
C136 C 0.66505(14) 0.50379(13) 0.31692(10) 0.0300(3) Uani 1 1 d . . . . .
H136 H 0.585863 0.569793 0.328240 0.036 Uiso 1 1 calc R U . . .
Si1 Si 0.68558(3) 0.78833(3) 0.03614(2) 0.02059(9) Uani 1 1 d . . . . .
C141 C 0.82982(15) 0.68968(15) -0.05939(10) 0.0403(4) Uani 1 1 d . . . . .
H14A H 0.816364 0.707308 -0.115493 0.061 Uiso 1 1 calc R U . . .
H14B H 0.850398 0.610685 -0.054702 0.061 Uiso 1 1 calc R U . . .
H14C H 0.898570 0.699155 -0.058210 0.061 Uiso 1 1 calc R U . . .
C142 C 0.64815(16) 0.93811(13) 0.02716(10) 0.0335(3) Uani 1 1 d . . . . .
H14D H 0.719923 0.945263 0.023690 0.050 Uiso 1 1 calc R U . . .
H14E H 0.576289 0.989904 0.079726 0.050 Uiso 1 1 calc R U . . .
H14F H 0.628566 0.957931 -0.026673 0.050 Uiso 1 1 calc R U . . .
C143 C 0.55452(16) 0.76828(15) 0.03811(11) 0.0380(4) Uani 1 1 d . . . . .
H14G H 0.536913 0.787305 -0.016499 0.057 Uiso 1 1 calc R U . . .
H14H H 0.480331 0.818400 0.090057 0.057 Uiso 1 1 calc R U . . .
H14I H 0.577381 0.688607 0.041810 0.057 Uiso 1 1 calc R U . . .
N2 N 0.81947(9) 0.59075(8) 0.50655(6) 0.0157(2) Uani 1 1 d . . . . .
H2 H 0.896706 0.552270 0.504540 0.019 Uiso 0.37(2) 1 calc R U P A 2
C201 C 0.78101(11) 0.63525(10) 0.43822(8) 0.0160(2) Uani 1 1 d . . . . .
C202 C 0.64689(11) 0.69195(10) 0.46838(8) 0.0183(3) Uani 1 1 d . . . . .
H202 H 0.597039 0.729375 0.433923 0.022 Uiso 1 1 calc R U . . .
C203 C 0.60578(11) 0.68174(10) 0.55474(8) 0.0181(2) Uani 1 1 d . . . . .
H203 H 0.521554 0.711004 0.592602 0.022 Uiso 1 1 calc R U . . .
C204 C 0.71428(11) 0.61778(10) 0.57866(8) 0.0158(2) Uani 1 1 d . . . . .
C205 C 0.71132(11) 0.58667(10) 0.66226(8) 0.0161(2) Uani 1 1 d . . . . .
C211 C 0.58623(11) 0.62569(10) 0.73312(8) 0.0163(2) Uani 1 1 d . . . . .
C212 C 0.51018(11) 0.74119(10) 0.77406(8) 0.0179(2) Uani 1 1 d . . . . .
C213 C 0.39434(12) 0.77721(11) 0.83994(8) 0.0200(3) Uani 1 1 d . . . . .
H213 H 0.342264 0.855758 0.865897 0.024 Uiso 1 1 calc R U . . .
C214 C 0.35188(11) 0.70146(11) 0.86932(8) 0.0201(3) Uani 1 1 d . . . . .
C215 C 0.42969(12) 0.58728(11) 0.82827(8) 0.0199(3) Uani 1 1 d . . . . .
H215 H 0.403490 0.534116 0.847596 0.024 Uiso 1 1 calc R U . . .
C216 C 0.54497(11) 0.54822(10) 0.75961(8) 0.0181(2) Uani 1 1 d . . . . .
C221 C 0.55307(11) 0.82517(10) 0.75016(8) 0.0195(3) Uani 1 1 d . . . . .
C222 C 0.49243(12) 0.91656(11) 0.71074(9) 0.0247(3) Uani 1 1 d . . . . .
H222 H 0.423404 0.925496 0.697626 0.030 Uiso 1 1 calc R U . . .
C223 C 0.53208(13) 0.99509(12) 0.69031(10) 0.0308(3) Uani 1 1 d . . . . .
H223 H 0.490388 1.056918 0.662900 0.037 Uiso 1 1 calc R U . . .
C224 C 0.63159(14) 0.98371(12) 0.70962(10) 0.0324(3) Uani 1 1 d . . . . .
H224 H 0.658408 1.037484 0.695561 0.039 Uiso 1 1 calc R U . . .
C225 C 0.69222(14) 0.89342(13) 0.74964(10) 0.0314(3) Uani 1 1 d . . . . .
H225 H 0.760177 0.885769 0.763642 0.038 Uiso 1 1 calc R U . . .
C226 C 0.65388(13) 0.81416(12) 0.76930(9) 0.0253(3) Uani 1 1 d . . . . .
H226 H 0.696542 0.751909 0.795993 0.030 Uiso 1 1 calc R U . . .
C231 C 0.61977(11) 0.42615(11) 0.71506(8) 0.0195(3) Uani 1 1 d . . . . .
C232 C 0.65968(12) 0.39635(11) 0.62285(9) 0.0228(3) Uani 1 1 d . . . . .
H232 H 0.640146 0.454545 0.587410 0.027 Uiso 1 1 calc R U . . .
C233 C 0.72765(13) 0.28252(12) 0.58234(10) 0.0290(3) Uani 1 1 d . . . . .
H233 H 0.753351 0.263430 0.519570 0.035 Uiso 1 1 calc R U . . .
C234 C 0.75819(14) 0.19656(12) 0.63302(10) 0.0323(3) Uani 1 1 d . . . . .
H234 H 0.806109 0.118709 0.605104 0.039 Uiso 1 1 calc R U . . .
C235 C 0.71834(15) 0.22511(12) 0.72446(11) 0.0327(3) Uani 1 1 d . . . . .
H235 H 0.738643 0.166560 0.759532 0.039 Uiso 1 1 calc R U . . .
C236 C 0.64869(13) 0.33901(11) 0.76552(9) 0.0260(3) Uani 1 1 d . . . . .
H236 H 0.620554 0.357605 0.828545 0.031 Uiso 1 1 calc R U . . .
Si2 Si 0.19606(3) 0.75730(3) 0.96113(2) 0.02342(9) Uani 1 1 d . . . . .
C241 C 0.07234(14) 0.86280(14) 0.92231(11) 0.0384(4) Uani 1 1 d . . . . .
H24A H 0.089292 0.924115 0.904059 0.058 Uiso 1 1 calc R U . . .
H24B H -0.008720 0.895084 0.970952 0.058 Uiso 1 1 calc R U . . .
H24C H 0.071426 0.824630 0.871515 0.058 Uiso 1 1 calc R U . . .
C242 C 0.19971(14) 0.82817(14) 1.05813(9) 0.0341(3) Uani 1 1 d . . . . .
H24D H 0.262112 0.771121 1.079802 0.051 Uiso 1 1 calc R U . . .
H24E H 0.117698 0.863769 1.106005 0.051 Uiso 1 1 calc R U . . .
H24F H 0.221228 0.886755 1.039414 0.051 Uiso 1 1 calc R U . . .
C243 C 0.16534(16) 0.63835(15) 0.99058(12) 0.0433(4) Uani 1 1 d . . . . .
H24G H 0.168925 0.600292 0.937517 0.065 Uiso 1 1 calc R U . . .
H24H H 0.082623 0.669102 1.036950 0.065 Uiso 1 1 calc R U . . .
H24I H 0.228360 0.583214 1.012728 0.065 Uiso 1 1 calc R U . . .
N1S N 0.94935(12) 0.90752(11) 0.60875(9) 0.0362(3) Uani 1 1 d . . . . .
C1S C 0.96163(14) 0.83280(13) 0.56758(11) 0.0319(3) Uani 1 1 d . . . . .
C2S C 0.97905(19) 0.73569(16) 0.51539(16) 0.0572(5) Uani 1 1 d . . . . .
H2SA H 1.001126 0.743120 0.452272 0.086 Uiso 1 1 calc R U . . .
H2SB H 0.901746 0.733304 0.535768 0.086 Uiso 1 1 calc R U . . .
H2SC H 1.046021 0.665118 0.522904 0.086 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
N1 H1 0.8800 . ?
N1 C101 1.3731(16) . ?
N1 C104 1.3717(16) . ?
C101 C102 1.4349(17) . ?
C101 C205 1.3971(17) 2_766 ?
C102 H102 0.9500 . ?
C102 C103 1.3561(18) . ?
C103 H103 0.9500 . ?
C103 C104 1.4384(17) . ?
C104 C105 1.3993(17) . ?
C105 C111 1.5000(16) . ?
C105 C201 1.3957(17) . ?
C111 C112 1.4057(17) . ?
C111 C116 1.4032(18) . ?
C112 C113 1.3979(17) . ?
C112 C121 1.4928(17) . ?
C113 H113 0.9500 . ?
C113 C114 1.3957(18) . ?
C114 C115 1.4011(18) . ?
C114 Si1 1.8789(13) . ?
C115 H115 0.9500 . ?
C115 C116 1.3947(18) . ?
C116 C131 1.4968(17) . ?
C121 C122 1.3910(19) . ?
C121 C126 1.3915(18) . ?
C122 H122 0.9500 . ?
C122 C123 1.390(2) . ?
C123 H123 0.9500 . ?
C123 C124 1.379(2) . ?
C124 H124 0.9500 . ?
C124 C125 1.383(2) . ?
C125 H125 0.9500 . ?
C125 C126 1.3905(19) . ?
C126 H126 0.9500 . ?
C131 C132 1.3930(19) . ?
C131 C136 1.385(2) . ?
C132 H132 0.9500 . ?
C132 C133 1.387(2) . ?
C133 H133 0.9500 . ?
C133 C134 1.384(2) . ?
C134 H134 0.9500 . ?
C134 C135 1.380(2) . ?
C135 H135 0.9500 . ?
C135 C136 1.393(2) . ?
C136 H136 0.9500 . ?
Si1 C141 1.8632(16) . ?
Si1 C142 1.8632(15) . ?
Si1 C143 1.8635(16) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
N2 H2 0.8800 . ?
N2 C201 1.3702(16) . ?
N2 C204 1.3708(15) . ?
C201 C202 1.4454(17) . ?
C202 H202 0.9500 . ?
C202 C203 1.3503(18) . ?
C203 H203 0.9500 . ?
C203 C204 1.4465(17) . ?
C204 C205 1.3986(17) . ?
C205 C211 1.5004(16) . ?
C211 C212 1.4072(17) . ?
C211 C216 1.4051(17) . ?
C212 C213 1.3915(18) . ?
C212 C221 1.4961(17) . ?
C213 H213 0.9500 . ?
C213 C214 1.4023(18) . ?
C214 C215 1.3946(18) . ?
C214 Si2 1.8794(13) . ?
C215 H215 0.9500 . ?
C215 C216 1.3994(17) . ?
C216 C231 1.4932(17) . ?
C221 C222 1.3893(19) . ?
C221 C226 1.3968(19) . ?
C222 H222 0.9500 . ?
C222 C223 1.391(2) . ?
C223 H223 0.9500 . ?
C223 C224 1.380(2) . ?
C224 H224 0.9500 . ?
C224 C225 1.386(2) . ?
C225 H225 0.9500 . ?
C225 C226 1.388(2) . ?
C226 H226 0.9500 . ?
C231 C232 1.3953(18) . ?
C231 C236 1.3943(19) . ?
C232 H232 0.9500 . ?
C232 C233 1.3887(19) . ?
C233 H233 0.9500 . ?
C233 C234 1.387(2) . ?
C234 H234 0.9500 . ?
C234 C235 1.382(2) . ?
C235 H235 0.9500 . ?
C235 C236 1.391(2) . ?
C236 H236 0.9500 . ?
Si2 C241 1.8647(16) . ?
Si2 C242 1.8702(15) . ?
Si2 C243 1.8669(16) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C243 H24G 0.9800 . ?
C243 H24H 0.9800 . ?
C243 H24I 0.9800 . ?
N1S C1S 1.134(2) . ?
C1S C2S 1.453(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

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
C101 N1 H1 125.7 . . ?
C104 N1 H1 125.7 . . ?
C104 N1 C101 108.57(10) . . ?
N1 C101 C102 108.10(10) . . ?
N1 C101 C205 125.96(11) . 2_766 ?
C205 C101 C102 125.92(11) 2_766 . ?
C101 C102 H102 126.2 . . ?
C103 C102 C101 107.68(11) . . ?
C103 C102 H102 126.2 . . ?
C102 C103 H103 126.2 . . ?
C102 C103 C104 107.68(11) . . ?
C104 C103 H103 126.2 . . ?
N1 C104 C103 107.97(10) . . ?
N1 C104 C105 126.57(11) . . ?
C105 C104 C103 125.44(11) . . ?
C104 C105 C111 115.40(10) . . ?
C201 C105 C104 125.91(11) . . ?
C201 C105 C111 118.61(11) . . ?
C112 C111 C105 120.71(11) . . ?
C116 C111 C105 119.18(11) . . ?
C116 C111 C112 119.93(11) . . ?
C111 C112 C121 121.44(11) . . ?
C113 C112 C111 118.85(11) . . ?
C113 C112 C121 119.69(11) . . ?
C112 C113 H113 118.8 . . ?
C114 C113 C112 122.37(11) . . ?
C114 C113 H113 118.8 . . ?
C113 C114 C115 117.26(11) . . ?
C113 C114 Si1 121.92(9) . . ?
C115 C114 Si1 120.69(9) . . ?
C114 C115 H115 119.0 . . ?
C116 C115 C114 122.06(12) . . ?
C116 C115 H115 119.0 . . ?
C111 C116 C131 120.87(11) . . ?
C115 C116 C111 119.25(11) . . ?
C115 C116 C131 119.86(11) . . ?
C122 C121 C112 120.96(12) . . ?
C122 C121 C126 118.38(12) . . ?
C126 C121 C112 120.62(11) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 C121 120.76(13) . . ?
C123 C122 H122 119.6 . . ?
C122 C123 H123 119.9 . . ?
C124 C123 C122 120.29(14) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 H124 120.2 . . ?
C123 C124 C125 119.63(13) . . ?
C125 C124 H124 120.2 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.16(13) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.6 . . ?
C125 C126 C121 120.75(13) . . ?
C125 C126 H126 119.6 . . ?
C132 C131 C116 120.70(12) . . ?
C136 C131 C116 120.65(12) . . ?
C136 C131 C132 118.65(12) . . ?
C131 C132 H132 119.6 . . ?
C133 C132 C131 120.75(14) . . ?
C133 C132 H132 119.6 . . ?
C132 C133 H133 119.9 . . ?
C134 C133 C132 120.16(14) . . ?
C134 C133 H133 119.9 . . ?
C133 C134 H134 120.2 . . ?
C135 C134 C133 119.54(14) . . ?
C135 C134 H134 120.2 . . ?
C134 C135 H135 119.8 . . ?
C134 C135 C136 120.37(15) . . ?
C136 C135 H135 119.8 . . ?
C131 C136 C135 120.53(14) . . ?
C131 C136 H136 119.7 . . ?
C135 C136 H136 119.7 . . ?
C141 Si1 C114 106.35(6) . . ?
C141 Si1 C142 109.11(8) . . ?
C141 Si1 C143 110.43(8) . . ?
C142 Si1 C114 109.66(6) . . ?
C142 Si1 C143 111.32(7) . . ?
C143 Si1 C114 109.85(6) . . ?
Si1 C141 H14A 109.5 . . ?
Si1 C141 H14B 109.5 . . ?
Si1 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
Si1 C142 H14D 109.5 . . ?
Si1 C142 H14E 109.5 . . ?
Si1 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
Si1 C143 H14G 109.5 . . ?
Si1 C143 H14H 109.5 . . ?
Si1 C143 H14I 109.5 . . ?
H14G C143 H14H 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C201 N2 H2 126.7 . . ?
C201 N2 C204 106.70(10) . . ?
C204 N2 H2 126.7 . . ?
C105 C201 C202 124.55(11) . . ?
N2 C201 C105 125.86(11) . . ?
N2 C201 C202 109.59(10) . . ?
C201 C202 H202 126.4 . . ?
C203 C202 C201 107.13(11) . . ?
C203 C202 H202 126.4 . . ?
C202 C203 H203 126.5 . . ?
C202 C203 C204 107.01(11) . . ?
C204 C203 H203 126.5 . . ?
N2 C204 C203 109.58(10) . . ?
N2 C204 C205 125.65(11) . . ?
C205 C204 C203 124.75(11) . . ?
C101 C205 C204 125.30(11) 2_766 . ?
C101 C205 C211 117.11(10) 2_766 . ?
C204 C205 C211 117.58(10) . . ?
C212 C211 C205 119.35(11) . . ?
C216 C211 C205 120.84(11) . . ?
C216 C211 C212 119.80(11) . . ?
C211 C212 C221 121.30(11) . . ?
C213 C212 C211 119.30(11) . . ?
C213 C212 C221 119.38(11) . . ?
C212 C213 H213 118.9 . . ?
C212 C213 C214 122.22(12) . . ?
C214 C213 H213 118.9 . . ?
C213 C214 Si2 119.15(9) . . ?
C215 C214 C213 117.25(11) . . ?
C215 C214 Si2 123.60(10) . . ?
C214 C215 H215 118.8 . . ?
C214 C215 C216 122.36(12) . . ?
C216 C215 H215 118.8 . . ?
C211 C216 C231 121.65(11) . . ?
C215 C216 C211 119.02(11) . . ?
C215 C216 C231 119.33(11) . . ?
C222 C221 C212 121.14(12) . . ?
C222 C221 C226 118.75(12) . . ?
C226 C221 C212 120.10(11) . . ?
C221 C222 H222 119.8 . . ?
C221 C222 C223 120.48(13) . . ?
C223 C222 H222 119.8 . . ?
C222 C223 H223 119.8 . . ?
C224 C223 C222 120.40(14) . . ?
C224 C223 H223 119.8 . . ?
C223 C224 H224 120.2 . . ?
C223 C224 C225 119.67(13) . . ?
C225 C224 H224 120.2 . . ?
C224 C225 H225 119.9 . . ?
C224 C225 C226 120.16(14) . . ?
C226 C225 H225 119.9 . . ?
C221 C226 H226 119.7 . . ?
C225 C226 C221 120.54(13) . . ?
C225 C226 H226 119.7 . . ?
C232 C231 C216 121.23(11) . . ?
C236 C231 C216 120.32(12) . . ?
C236 C231 C232 118.43(12) . . ?
C231 C232 H232 119.7 . . ?
C233 C232 C231 120.69(12) . . ?
C233 C232 H232 119.7 . . ?
C232 C233 H233 119.8 . . ?
C234 C233 C232 120.35(13) . . ?
C234 C233 H233 119.8 . . ?
C233 C234 H234 120.3 . . ?
C235 C234 C233 119.44(13) . . ?
C235 C234 H234 120.3 . . ?
C234 C235 H235 119.8 . . ?
C234 C235 C236 120.44(13) . . ?
C236 C235 H235 119.8 . . ?
C231 C236 H236 119.7 . . ?
C235 C236 C231 120.63(13) . . ?
C235 C236 H236 119.7 . . ?
C241 Si2 C214 109.12(7) . . ?
C241 Si2 C242 110.29(7) . . ?
C241 Si2 C243 108.52(9) . . ?
C242 Si2 C214 106.89(6) . . ?
C243 Si2 C214 110.40(7) . . ?
C243 Si2 C242 111.60(8) . . ?
Si2 C241 H24A 109.5 . . ?
Si2 C241 H24B 109.5 . . ?
Si2 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
Si2 C242 H24D 109.5 . . ?
Si2 C242 H24E 109.5 . . ?
Si2 C242 H24F 109.5 . . ?
H24D C242 H24E 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
Si2 C243 H24G 109.5 . . ?
Si2 C243 H24H 109.5 . . ?
Si2 C243 H24I 109.5 . . ?
H24G C243 H24H 109.5 . . ?
H24G C243 H24I 109.5 . . ?
H24H C243 H24I 109.5 . . ?
N1S C1S C2S 179.00(18) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

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
N1 C101 C102 C103 0.05(14) . . . . ?
N1 C104 C105 C111 -176.22(11) . . . . ?
N1 C104 C105 C201 0.4(2) . . . . ?
C101 N1 C104 C103 0.02(13) . . . . ?
C101 N1 C104 C105 178.46(11) . . . . ?
C101 C102 C103 C104 -0.03(14) . . . . ?
C101 C205 C211 C212 106.12(13) 2_766 . . . ?
C101 C205 C211 C216 -73.18(15) 2_766 . . . ?
C102 C103 C104 N1 0.01(14) . . . . ?
C102 C103 C104 C105 -178.46(12) . . . . ?
C103 C104 C105 C111 1.96(18) . . . . ?
C103 C104 C105 C201 178.56(12) . . . . ?
C104 N1 C101 C102 -0.04(13) . . . . ?
C104 N1 C101 C205 -178.63(11) . . . 2_766 ?
C104 C105 C111 C112 -75.08(15) . . . . ?
C104 C105 C111 C116 100.10(13) . . . . ?
C104 C105 C201 N2 0.3(2) . . . . ?
C104 C105 C201 C202 179.30(12) . . . . ?
C105 C111 C112 C113 169.86(11) . . . . ?
C105 C111 C112 C121 -11.71(17) . . . . ?
C105 C111 C116 C115 -173.03(11) . . . . ?
C105 C111 C116 C131 5.57(17) . . . . ?
C105 C201 C202 C203 -178.70(11) . . . . ?
C111 C105 C201 N2 176.84(11) . . . . ?
C111 C105 C201 C202 -4.20(18) . . . . ?
C111 C112 C113 C114 3.77(18) . . . . ?
C111 C112 C121 C122 124.82(14) . . . . ?
C111 C112 C121 C126 -57.49(17) . . . . ?
C111 C116 C131 C132 -69.08(17) . . . . ?
C111 C116 C131 C136 110.80(15) . . . . ?
C112 C111 C116 C115 2.19(18) . . . . ?
C112 C111 C116 C131 -179.21(11) . . . . ?
C112 C113 C114 C115 0.88(18) . . . . ?
C112 C113 C114 Si1 -175.15(9) . . . . ?
C112 C121 C122 C123 179.27(13) . . . . ?
C112 C121 C126 C125 -178.33(12) . . . . ?
C113 C112 C121 C122 -56.76(17) . . . . ?
C113 C112 C121 C126 120.92(13) . . . . ?
C113 C114 C115 C116 -4.15(18) . . . . ?
C113 C114 Si1 C141 98.33(12) . . . . ?
C113 C114 Si1 C142 -19.51(13) . . . . ?
C113 C114 Si1 C143 -142.15(11) . . . . ?
C114 C115 C116 C111 2.65(19) . . . . ?
C114 C115 C116 C131 -175.96(12) . . . . ?
C115 C114 Si1 C141 -77.56(12) . . . . ?
C115 C114 Si1 C142 164.59(11) . . . . ?
C115 C114 Si1 C143 41.95(12) . . . . ?
C115 C116 C131 C132 109.51(14) . . . . ?
C115 C116 C131 C136 -70.61(17) . . . . ?
C116 C111 C112 C113 -5.29(17) . . . . ?
C116 C111 C112 C121 173.14(11) . . . . ?
C116 C131 C132 C133 -179.77(12) . . . . ?
C116 C131 C136 C135 -179.48(13) . . . . ?
C121 C112 C113 C114 -174.69(11) . . . . ?
C121 C122 C123 C124 -1.0(2) . . . . ?
C122 C121 C126 C125 -0.6(2) . . . . ?
C122 C123 C124 C125 -0.4(2) . . . . ?
C123 C124 C125 C126 1.4(2) . . . . ?
C124 C125 C126 C121 -0.9(2) . . . . ?
C126 C121 C122 C123 1.5(2) . . . . ?
C131 C132 C133 C134 -0.8(2) . . . . ?
C132 C131 C136 C135 0.4(2) . . . . ?
C132 C133 C134 C135 0.6(2) . . . . ?
C133 C134 C135 C136 0.2(2) . . . . ?
C134 C135 C136 C131 -0.7(2) . . . . ?
C136 C131 C132 C133 0.3(2) . . . . ?
Si1 C114 C115 C116 171.93(10) . . . . ?
N2 C201 C202 C203 0.40(14) . . . . ?
N2 C204 C205 C101 -0.3(2) . . . 2_766 ?
N2 C204 C205 C211 179.41(11) . . . . ?
C201 C105 C111 C112 108.06(13) . . . . ?
C201 C105 C111 C116 -76.76(15) . . . . ?
C201 N2 C204 C203 -0.07(13) . . . . ?
C201 N2 C204 C205 178.66(11) . . . . ?
C201 C202 C203 C204 -0.43(14) . . . . ?
C202 C203 C204 N2 0.32(14) . . . . ?
C202 C203 C204 C205 -178.42(12) . . . . ?
C203 C204 C205 C101 178.28(12) . . . 2_766 ?
C203 C204 C205 C211 -2.04(18) . . . . ?
C204 N2 C201 C105 178.89(11) . . . . ?
C204 N2 C201 C202 -0.20(13) . . . . ?
C204 C205 C211 C212 -73.59(15) . . . . ?
C204 C205 C211 C216 107.11(13) . . . . ?
C205 C101 C102 C103 178.64(12) 2_766 . . . ?
C205 C211 C212 C213 -179.82(11) . . . . ?
C205 C211 C212 C221 -1.76(17) . . . . ?
C205 C211 C216 C215 177.63(11) . . . . ?
C205 C211 C216 C231 -3.69(18) . . . . ?
C211 C212 C213 C214 2.11(19) . . . . ?
C211 C212 C221 C222 116.20(14) . . . . ?
C211 C212 C221 C226 -65.31(16) . . . . ?
C211 C216 C231 C232 -54.22(17) . . . . ?
C211 C216 C231 C236 127.39(13) . . . . ?
C212 C211 C216 C215 -1.67(17) . . . . ?
C212 C211 C216 C231 177.01(11) . . . . ?
C212 C213 C214 C215 -1.42(19) . . . . ?
C212 C213 C214 Si2 178.15(10) . . . . ?
C212 C221 C222 C223 178.88(12) . . . . ?
C212 C221 C226 C225 -178.21(12) . . . . ?
C213 C212 C221 C222 -65.74(16) . . . . ?
C213 C212 C221 C226 112.75(14) . . . . ?
C213 C214 C215 C216 -0.88(19) . . . . ?
C213 C214 Si2 C241 63.24(12) . . . . ?
C213 C214 Si2 C242 -56.02(12) . . . . ?
C213 C214 Si2 C243 -177.58(11) . . . . ?
C214 C215 C216 C211 2.40(19) . . . . ?
C214 C215 C216 C231 -176.30(12) . . . . ?
C215 C214 Si2 C241 -117.22(12) . . . . ?
C215 C214 Si2 C242 123.52(12) . . . . ?
C215 C214 Si2 C243 1.97(14) . . . . ?
C215 C216 C231 C232 124.45(13) . . . . ?
C215 C216 C231 C236 -53.94(17) . . . . ?
C216 C211 C212 C213 -0.51(18) . . . . ?
C216 C211 C212 C221 177.55(11) . . . . ?
C216 C231 C232 C233 -179.05(12) . . . . ?
C216 C231 C236 C235 -179.99(13) . . . . ?
C221 C212 C213 C214 -175.99(12) . . . . ?
C221 C222 C223 C224 -0.5(2) . . . . ?
C222 C221 C226 C225 0.31(19) . . . . ?
C222 C223 C224 C225 0.0(2) . . . . ?
C223 C224 C225 C226 0.7(2) . . . . ?
C224 C225 C226 C221 -0.8(2) . . . . ?
C226 C221 C222 C223 0.37(19) . . . . ?
C231 C232 C233 C234 -0.8(2) . . . . ?
C232 C231 C236 C235 1.6(2) . . . . ?
C232 C233 C234 C235 1.3(2) . . . . ?
C233 C234 C235 C236 -0.3(2) . . . . ?
C234 C235 C236 C231 -1.1(2) . . . . ?
C236 C231 C232 C233 -0.63(19) . . . . ?
Si2 C214 C215 C216 179.57(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.166
_oxdiff_exptl_absorpt_empirical_full_min 0.887
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2127883'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2021-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C107 H98 Fe N5 Si4 O Cl2'
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'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.3187(2)
_cell_length_b                   12.8480(2)
_cell_length_c                   23.5087(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.8000(10)
_cell_angle_gamma                90
_cell_volume                     4718.53(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34926
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7440
_cell_measurement_theta_min      2.7930
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.491
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1798
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

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7681
_reflns_number_total             8417
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.121a (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)'
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.065
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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


_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
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_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_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) . . . . ?

_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
####################################################################### 
# 
# 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_6DMSO
_database_code_depnum_ccdc_archive 'CCDC 2075090'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2021-04-02 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C104.726 H92.726 Cl2.177 Fe N4 Na3 O18 S10, 6.274(C H Cl3)'
_chemical_formula_sum            'C111 H99 Cl21 Fe N4 Na3 O18 S10'
_chemical_formula_weight         2966.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe S4 Na4 C65 H70 N4 O13'
_chemical_oxdiff_usercomment     DGD0238
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'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.03520(10)
_cell_length_b                   14.48810(10)
_cell_length_c                   16.95090(10)
_cell_angle_alpha                72.6450(10)
_cell_angle_beta                 80.2710(10)
_cell_angle_gamma                86.7770(10)
_cell_volume                     3242.56(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    54018
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      76.7020
_cell_measurement_theta_min      2.7430
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    7.043
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (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_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1513
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0398
0 1 1 0.0398
2 0 -1 0.0438
-2 0 1 0.0650
0 -1 1 0.0244
0 1 -1 0.0512
-2 2 -1 0.0582
2 -2 1 0.0439
1 0 1 0.0454
0 -1 -2 0.0305
0 1 -2 0.0516
0 -1 2 0.0255
-1 1 -1 0.0515

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
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
-0.0002 -0.9989 -0.9994 -0.0214 -0.1144 0.0429
0.0002 0.9989 0.9994 0.0214 0.1144 -0.0429
2.0004 0.0004 -0.9988 0.1749 -0.0498 0.1808
-2.0004 -0.0004 0.9988 -0.1749 0.0498 -0.1808
-0.0003 -0.9998 0.9993 -0.1513 0.0262 0.0666
0.0003 0.9998 -0.9993 0.1513 -0.0262 -0.0666
-1.9999 1.9991 -0.9998 0.1276 -0.0025 -0.3140
1.9999 -1.9991 0.9998 -0.1276 0.0025 0.3140
1.0002 -0.0004 0.9997 -0.0099 0.0805 0.1082
-0.0002 -0.9984 -1.9988 0.0435 -0.1846 0.0311
0.0003 1.0002 -1.9987 0.2162 -0.0965 -0.0784
-0.0003 -1.0002 1.9987 -0.2162 0.0965 0.0784
-0.9999 0.9998 -0.9996 0.0963 -0.0364 -0.1629

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            95102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.767
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_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    -83.00 -10.00   0.50    0.50    --  -47.70 121.00  -5.00  146
  2  ω    -86.00 -53.00   0.50    0.50    --  -47.70-156.00 114.00   66
  3  ω   -107.00 -30.00   0.50    0.50    --  -47.70 156.00 151.00  154
  4  ω     33.00  72.00   0.50    0.50    --   47.70-121.00 -88.00   78
  5  ω     79.00 110.00   0.50    0.50    --   47.70-156.00 114.00   62
  6  ω     74.00 117.00   0.50    0.50    --   47.70 156.00 151.00   86
  7  ω    -93.00 -68.00   0.50    2.00    --  -86.25 156.00 151.00   50
  8  ω    -74.00 -48.00   0.50    2.00    --  -86.25 121.00  -5.00   52
  9  ω   -142.00-117.00   0.50    2.00    --  -86.25-121.00 -88.00   50
 10  ω   -122.00 -97.00   0.50    2.00    --  -86.25-156.00 114.00   50
 11  ω     90.00 134.00   0.50    2.00    --  106.49 156.00 151.00   88
 12  ω    107.00 133.00   0.50    2.00    --  106.49-156.00 114.00   52
 13  ω    103.00 160.00   0.50    2.00    --  106.49 121.00  -5.00  114
 14  ω     76.00 108.00   0.50    2.00    --  106.49-121.00 -88.00   64
 15  ω    -22.00   5.00   0.50    0.50    --    6.00  90.00 -70.90   54
 16  ω     -7.00  19.00   0.50    0.50    --   18.00  82.00  90.07   52
 17  ω     -6.00  20.00   0.50    0.50    --   18.00  80.00 -89.80   52
 18  ω     -1.00  24.00   0.50    0.50    --   22.00  77.00-133.32   50
 19  ω      2.00  28.00   0.50    0.50    --   22.00  73.00 151.10   52
 20  ω    -31.00  -6.00   0.50    0.50    --  -26.00 -72.00 -51.86   50
 21  ω    -42.00 -17.00   0.50    0.50    --  -34.00 -64.00  79.57   50
 22  ω    -42.00 -17.00   0.50    0.50    --  -34.00 -64.00 -49.96   50
 23  ω    -49.00 -23.00   0.50    0.50    --  -38.00 -60.00-155.60   52
 24  ω    -48.00 -23.00   0.50    0.50    --  -38.00 -61.00  86.17   50
 25  ω    -47.00 -21.00   0.50    0.50    --  -38.00 -61.00 -40.23   52
 26  ω     22.00  47.00   0.50    0.50    --   38.00  61.00 121.30   50
 27  ω     22.00  47.00   0.50    0.50    --   38.00  60.00 -79.69   50
 28  ω    -53.00 -27.00   0.50    0.50    --  -42.00 -59.00-105.36   52
 29  ω    -53.00 -27.00   0.50    0.50    --  -42.00 -58.00 135.10   52
 30  ω    -63.00 -37.00   0.50    0.50    --  -50.00 -54.00-125.26   52
 31  ω   -120.00 -94.00   0.50    0.50    --  -50.00 -55.00  44.22   52
 32  ω   -116.00 -86.00   0.50    0.50    --  -50.00 -54.00-125.26   60
 33  ω    -63.00 -36.00   0.50    0.50    --  -50.00 -56.00 136.78   54
 34  ω    -75.00 -35.00   0.50    0.50    --  -50.00 -55.00  44.22   80
 35  ω    -68.00 -40.00   0.50    0.50    --  -54.00 -54.00   7.34   56
 36  ω    -99.00 -39.00   0.50    0.50    --  -54.00 -56.00 176.64  120
 37  ω    -74.00 -43.00   0.50    0.50    --  -58.00 -56.00-151.51   62
 38  ω    -86.00 -45.00   0.50    0.50    --  -58.00 -54.00  -3.50   82
 39  ω    -68.00 -43.00   0.50    0.50    --  -58.00 -56.00 -54.23   50
 40  ω    -77.00 -44.00   0.50    0.50    --  -58.00 -54.00 101.45   66
 41  ω     43.00  79.00   0.50    0.50    --   58.00  56.00 122.16   72
 42  ω    -85.00 -48.00   0.50    0.50    --  -62.00 -54.00 -89.67   74
 43  ω    -73.00 -47.00   0.50    0.50    --  -62.00 -55.00 -68.38   52
 44  ω    -74.00 -48.00   0.50    0.50    --  -62.00 -54.00-108.07   52
 45  ω    -78.00 -48.00   0.50    0.50    --  -62.00 -54.00 -26.62   60
 46  ω    -86.00 -56.00   0.50    2.00    --  -70.00 -54.00   0.04   60
 47  ω    -81.00 -55.00   0.50    2.00    --  -70.00 -56.00-111.66   52
 48  ω    -80.00 -55.00   0.50    2.00    --  -70.00 -55.00 100.00   50
 49  ω   -141.00-113.00   0.50    2.00    --  -70.00 -55.00 100.00   56
 50  ω    -86.00 -60.00   0.50    2.00    --  -74.00 -54.00 140.27   52
 51  ω    -85.00 -59.00   0.50    2.00    --  -74.00 -55.00-175.26   52
 52  ω    -85.00 -60.00   0.50    2.00    --  -74.00 -54.00 -26.11   50
 53  ω    -93.00 -60.00   0.50    2.00    --  -74.00 -54.00  85.33   66
 54  ω    -88.00 -63.00   0.50    2.00    --  -78.00 -56.00  43.97   50
 55  ω    -88.00 -63.00   0.50    2.00    --  -78.00 -56.00 -43.09   50
 56  ω    -88.00 -63.00   0.50    2.00    --  -78.00 -56.00 168.75   50
 57  ω    -90.00 -64.00   0.50    2.00    --  -78.00 -55.00-159.35   52
 58  ω    -89.00 -63.00   0.50    2.00    --  -78.00 -56.00 123.43   52
 59  ω   -136.00 -68.00   0.50    2.00    --  -82.00 -52.00 132.53  136
 60  ω   -102.00 -68.00   0.50    2.00    --  -82.00 -54.00  30.65   68
 61  ω    -96.00 -71.00   0.50    2.00    --  -86.00 -55.00   2.01   50
 62  ω   -150.00-124.00   0.50    2.00    --  -86.25 -55.00 111.12   52
 63  ω    -98.00 -72.00   0.50    2.00    --  -86.25 -55.00   9.94   52
 64  ω   -122.00 -72.00   0.50    2.00    --  -86.25 -55.00 -56.23  100
 65  ω    -98.00 -72.00   0.50    2.00    --  -86.25 -54.00 -30.00   52
 66  ω   -152.00-127.00   0.50    2.00    --  -86.25 -55.00 -56.23   50
 67  ω   -101.00 -72.00   0.50    2.00    --  -86.25 -55.00-126.99   58
 68  ω   -101.00 -73.00   0.50    2.00    --  -86.25 -53.00  81.67   56
 69  ω   -110.00 -72.00   0.50    2.00    --  -86.25 -54.00 -75.02   76
 70  ω   -106.00 -72.00   0.50    2.00    --  -86.25 -55.00-139.27   68
 71  ω    -99.00 -73.00   0.50    2.00    --  -86.25 -53.00  -9.82   52
 72  ω    -98.00 -72.00   0.50    2.00    --  -86.25 -53.00  52.37   52
 73  ω   -120.00 -76.00   0.50    2.00    --  -86.25 -56.00-157.27   88
 74  ω    -97.00 -72.00   0.50    2.00    --  -86.25 -54.00 -97.86   50
 75  ω    -97.00 -72.00   0.50    2.00    --  -86.25 -55.00 161.49   50
 76  ω    -97.00 -72.00   0.50    2.00    --  -86.25 -53.00  65.80   50
 77  ω   -146.00-102.00   0.50    2.00    --  -86.25 -54.00 -30.00   88
 78  ω    -99.00 -73.00   0.50    2.00    --  -86.25 -54.00  95.36   52
 79  ω    -99.00 -72.00   0.50    2.00    --  -86.25 -55.00-111.20   54
 80  ω   -109.00 -73.00   0.50    2.00    --  -86.25 -55.00 111.12   72
 81  ω     80.00 162.00   0.50    2.00    --   94.00  56.00   4.74  164
 82  ω     85.00 170.00   0.50    2.00    --   98.00  45.00  -7.80  170
 83  ω     91.00 178.00   0.50    2.00    --  106.49  61.00  60.00  174
 84  ω    141.00 177.00   0.50    2.00    --  106.49  61.00-120.00   72
 85  ω     78.00 111.00   0.50    2.00    --  106.49-125.00-180.00   66
 86  ω     92.00 119.00   0.50    2.00    --  106.49  61.00-120.00   54
 87  ω     34.00  74.00   0.50    2.00    --  106.49-125.00-180.00   80
 88  ω     35.00  72.00   0.50    2.00    --  106.49 -61.00  90.00   74
 89  ω    139.00 165.00   0.50    2.00    --  106.49  61.00 150.00   52
 90  ω     91.00 137.00   0.50    2.00    --  106.49  61.00 150.00   92
 91  ω     95.00 178.00   0.50    2.00    --  106.49 125.00 120.00  166
 92  ω     94.00 177.00   0.50    2.00    --  106.49  30.00 -60.00  166
 93  ω     93.00 178.00   0.50    2.00    --  106.49  61.00-150.00  170
 94  ω     98.00 178.00   0.50    2.00    --  106.49  45.00  90.00  160
 95  ω     35.00 105.00   0.50    2.00    --  106.49 -97.00  81.93  140
 96  ω     38.00  68.00   0.50    2.00    --  106.49 -61.00 -30.00   60
 97  ω     77.00 103.00   0.50    2.00    --  106.49 -77.00 150.00   52
 98  ω     34.00  74.00   0.50    2.00    --  106.49 -77.00 150.00   80
 99  ω    135.00 161.00   0.50    2.00    --  106.49  45.00 120.00   52
100  ω     53.00  88.00   0.50    2.00    --  106.49 -95.00  90.00   70
101  ω    153.00 178.00   0.50    2.00    --  106.49  61.00  30.00   50
102  ω     96.00 121.00   0.50    2.00    --  106.49  45.00 120.00   50
103  ω     93.00 144.00   0.50    2.00    --  106.49  61.00  30.00  102
104  ω    145.00 174.00   0.50    2.00    --  106.49  61.00 -60.00   58
105  ω     92.00 133.00   0.50    2.00    --  106.49  61.00 -60.00   82
106  ω    151.00 177.00   0.50    2.00    --  106.49  45.00-120.00   52
107  ω     43.00 101.00   0.50    2.00    --  106.49-125.00 -30.00  116
108  ω    100.00 148.00   0.50    2.00    --  106.49  45.00-120.00   96
109  ω     41.00  71.00   0.50    2.00    --  106.49 -61.00 150.00   60
110  ω    144.00 177.00   0.50    2.00    --  106.49  61.00 120.00   66
111  ω     97.00 123.00   0.50    2.00    --  106.49  61.00 120.00   52
112  ω     91.00 159.00   0.50    2.00    --  106.49  61.00-180.00  136
113  ω     35.00 105.00   0.50    2.00    --  106.49 -95.00-120.00  140
114  ω     34.00 108.00   0.50    2.00    --  106.49-125.00   0.00  148
115  ω     85.00 110.00   0.50    2.00    --  106.49-125.00-150.00   50
116  ω     36.00  65.00   0.50    2.00    --  106.49 -61.00-120.00   58
;
_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      0.0550037000
_diffrn_orient_matrix_UB_12      0.0863787000
_diffrn_orient_matrix_UB_13      -0.0649362000
_diffrn_orient_matrix_UB_21      0.0102017000
_diffrn_orient_matrix_UB_22      0.0441180000
_diffrn_orient_matrix_UB_23      0.0703395000
_diffrn_orient_matrix_UB_31      0.0962982000
_diffrn_orient_matrix_UB_32      -0.0548065000
_diffrn_orient_matrix_UB_33      0.0118193000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10961
_reflns_number_total             11584
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11584
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.040
_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)+(0.0877P)²+7.2452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5SA \\sim Cl51 \\sim Cl52 \\sim Cl53 \\sim C5SB \\sim Cl5A \\sim Cl5B \\sim
Cl5C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
3. Rigid body (RIGU) restrains
 C5SA, Cl51, Cl52, Cl53, C5SB, Cl5A, Cl5B, Cl5C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C5SA, Cl51, Cl52, Cl53} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C5SB, Cl5A, Cl5B, Cl5C}
5. Others
 Sof(S1B)=Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=1-FVAR(1)
 Sof(S1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(1)
 Sof(C5SB)=Sof(H5SB)=Sof(Cl5A)=Sof(Cl5B)=Sof(Cl5C)=1-FVAR(2)
 Sof(C5SA)=Sof(H5SA)=Sof(Cl51)=Sof(Cl52)=Sof(Cl53)=FVAR(2)
 Fixed Sof: C7S(0.5) H7S(0.5) Cl71(0.5) Cl72(0.5) Cl73(0.5)
6.a Ternary CH refined with riding coordinates:
 C4S(H4S), C5SA(H5SA), C5SB(H5SB), C6S(H6S), C7S(H7S)
6.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C113(H113), C115(H115), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), C132(H132), C133(H133), C134(H134),
 C135(H135), C136(H136), C202(H202), C203(H203), C213(H213), C215(H215),
 C222(H222), C223(H223), C224(H224), C225(H225), C226(H226), C232(H232),
 C233(H233), C234(H234), C235(H235), C236(H236)
6.c Idealised Me refined as rotating group:
 C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF), C2(H2AA,H2AB,H2AC), C2(H2BD,H2BE,
 H2BF), C21S(H21A,H21B,H21C), C22S(H22A,H22B,H22C), C31S(H31A,H31B,H31C),
 C32S(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Na1 Na 0.33024(12) 0.33829(11) -0.08317(10) 0.0427(4) Uani 1 1 d . . . . .
Na2 Na 0.500000 0.500000 0.000000 0.0840(12) Uani 1 2 d S . P . .
Fe01 Fe 0.000000 0.000000 0.500000 0.01589(15) Uani 1 2 d S . P A .
O1 O -0.09773(19) 0.09950(18) 0.44540(14) 0.0346(6) Uani 1 1 d . . . . .
S1A S -0.11983(7) 0.20179(7) 0.44305(6) 0.0230(3) Uani 0.765(3) 1 d . . P A 1
S1B S -0.1893(2) 0.1298(2) 0.4642(2) 0.0247(10) Uani 0.235(3) 1 d . . P A 2
C1 C -0.2108(3) 0.2374(3) 0.3771(2) 0.0349(8) Uani 1 1 d . . . . .
H1AA H -0.185543 0.229847 0.321781 0.052 Uiso 0.765(3) 1 calc R U P A 1
H1AB H -0.228601 0.305235 0.371219 0.052 Uiso 0.765(3) 1 calc R U P A 1
H1AC H -0.267897 0.196667 0.402106 0.052 Uiso 0.765(3) 1 calc R U P A 1
H1BD H -0.176724 0.293013 0.380449 0.052 Uiso 0.235(3) 1 calc R U P A 2
H1BE H -0.280232 0.251529 0.381070 0.052 Uiso 0.235(3) 1 calc R U P A 2
H1BF H -0.186716 0.224684 0.323545 0.052 Uiso 0.235(3) 1 calc R U P A 2
C2 C -0.1994(3) 0.1981(2) 0.5404(2) 0.0279(7) Uani 1 1 d . . . . .
H2AA H -0.242322 0.142243 0.556467 0.042 Uiso 0.765(3) 1 calc R U P A 1
H2AB H -0.238239 0.257617 0.532747 0.042 Uiso 0.765(3) 1 calc R U P A 1
H2AC H -0.160619 0.192598 0.584601 0.042 Uiso 0.765(3) 1 calc R U P A 1
H2BD H -0.267126 0.216434 0.554076 0.042 Uiso 0.235(3) 1 calc R U P A 2
H2BE H -0.159906 0.256563 0.516604 0.042 Uiso 0.235(3) 1 calc R U P A 2
H2BF H -0.176677 0.157972 0.591449 0.042 Uiso 0.235(3) 1 calc R U P A 2
N1 N 0.05318(18) -0.02238(17) 0.38642(15) 0.0178(5) Uani 1 1 d . . . . .
C101 C 0.0176(2) -0.0861(2) 0.35226(18) 0.0190(6) Uani 1 1 d . . . . .
C102 C 0.0775(2) -0.0822(2) 0.27338(18) 0.0214(6) Uani 1 1 d . . . . .
H102 H 0.068924 -0.118659 0.236914 0.026 Uiso 1 1 calc R U . . .
C103 C 0.1484(2) -0.0167(2) 0.26075(18) 0.0220(6) Uani 1 1 d . . . . .
H103 H 0.198656 0.000959 0.213916 0.026 Uiso 1 1 calc R U . . .
C104 C 0.1332(2) 0.0208(2) 0.33188(18) 0.0189(6) Uani 1 1 d . . . . .
C105 C 0.1899(2) 0.0916(2) 0.34213(18) 0.0200(6) Uani 1 1 d . . . . .
C111 C 0.2719(2) 0.1322(2) 0.27290(18) 0.0203(6) Uani 1 1 d . . . . .
C112 C 0.3598(2) 0.0816(2) 0.26555(18) 0.0205(6) Uani 1 1 d . . . . .
C113 C 0.4312(2) 0.1177(2) 0.19629(19) 0.0209(6) Uani 1 1 d . . . . .
H113 H 0.489727 0.082458 0.189724 0.025 Uiso 1 1 calc R U . . .
C114 C 0.4169(2) 0.2050(2) 0.13691(18) 0.0202(6) Uani 1 1 d . . . . .
C115 C 0.3325(2) 0.2580(2) 0.14623(19) 0.0222(6) Uani 1 1 d . . . . .
H115 H 0.324857 0.319103 0.106800 0.027 Uiso 1 1 calc R U . . .
C116 C 0.2590(2) 0.2218(2) 0.21339(18) 0.0207(6) Uani 1 1 d . . . . .
C121 C 0.3851(2) -0.0067(2) 0.33118(19) 0.0221(6) Uani 1 1 d . . . . .
C122 C 0.4193(2) -0.0899(2) 0.3090(2) 0.0246(7) Uani 1 1 d . . . . .
H122 H 0.419257 -0.092581 0.253678 0.030 Uiso 1 1 calc R U . . .
C123 C 0.4531(3) -0.1684(2) 0.3677(2) 0.0304(7) Uani 1 1 d . . . . .
H123 H 0.474915 -0.224982 0.352498 0.036 Uiso 1 1 calc R U . . .
C124 C 0.4554(3) -0.1648(2) 0.4482(2) 0.0319(8) Uani 1 1 d . . . . .
H124 H 0.479798 -0.218160 0.487772 0.038 Uiso 1 1 calc R U . . .
C125 C 0.4219(3) -0.0828(2) 0.4707(2) 0.0300(7) Uani 1 1 d . . . . .
H125 H 0.423463 -0.079997 0.525680 0.036 Uiso 1 1 calc R U . . .
C126 C 0.3859(2) -0.0048(2) 0.4130(2) 0.0263(7) Uani 1 1 d . . . . .
H126 H 0.361641 0.050369 0.429337 0.032 Uiso 1 1 calc R U . . .
C131 C 0.1688(2) 0.2800(2) 0.22091(19) 0.0250(7) Uani 1 1 d . . . . .
C132 C 0.0799(3) 0.2476(2) 0.2149(2) 0.0293(7) Uani 1 1 d . . . . .
H132 H 0.075391 0.185441 0.207816 0.035 Uiso 1 1 calc R U . . .
C133 C -0.0024(3) 0.3046(3) 0.2192(2) 0.0356(8) Uani 1 1 d . . . . .
H133 H -0.062479 0.281694 0.214040 0.043 Uiso 1 1 calc R U . . .
C134 C 0.0024(3) 0.3950(3) 0.2311(2) 0.0397(9) Uani 1 1 d . . . . .
H134 H -0.054136 0.433801 0.234455 0.048 Uiso 1 1 calc R U . . .
C135 C 0.0898(3) 0.4277(3) 0.2380(2) 0.0422(10) Uani 1 1 d . . . . .
H135 H 0.093431 0.489186 0.246583 0.051 Uiso 1 1 calc R U . . .
C136 C 0.1734(3) 0.3714(2) 0.2324(2) 0.0343(8) Uani 1 1 d . . . . .
H136 H 0.233538 0.395174 0.236443 0.041 Uiso 1 1 calc R U . . .
S11 S 0.51142(6) 0.25218(6) 0.05253(5) 0.02632(18) Uani 1 1 d . . . . .
O11 O 0.5655(2) 0.1712(2) 0.03486(19) 0.0548(9) Uani 1 1 d . . . . .
O12 O 0.5662(3) 0.3120(3) 0.0818(2) 0.0652(10) Uani 1 1 d . . . . .
O13 O 0.4650(2) 0.3076(3) -0.01698(17) 0.0547(9) Uani 1 1 d . . . . .
N2 N 0.10346(19) 0.10190(18) 0.47914(15) 0.0198(5) Uani 1 1 d . . . . .
C201 C 0.1746(2) 0.1292(2) 0.41059(18) 0.0212(6) Uani 1 1 d . . . . .
C202 C 0.2351(2) 0.2010(2) 0.4207(2) 0.0248(7) Uani 1 1 d . . . . .
H202 H 0.288482 0.232935 0.381667 0.030 Uiso 1 1 calc R U . . .
C203 C 0.2011(2) 0.2142(2) 0.4963(2) 0.0251(7) Uani 1 1 d . . . . .
H203 H 0.226919 0.256566 0.520593 0.030 Uiso 1 1 calc R U . . .
C204 C 0.1187(2) 0.1520(2) 0.53316(18) 0.0208(6) Uani 1 1 d . . . . .
C205 C 0.0626(2) 0.1455(2) 0.61124(18) 0.0190(6) Uani 1 1 d . . . . .
C211 C 0.0952(2) 0.2077(2) 0.65835(18) 0.0188(6) Uani 1 1 d . . . . .
C212 C 0.0573(2) 0.3014(2) 0.65064(18) 0.0202(6) Uani 1 1 d . . . . .
C213 C 0.0980(2) 0.3608(2) 0.68733(19) 0.0220(6) Uani 1 1 d . . . . .
H213 H 0.071353 0.423299 0.684285 0.026 Uiso 1 1 calc R U . . .
C214 C 0.1766(2) 0.3298(2) 0.72808(19) 0.0235(6) Uani 1 1 d . . . . .
C215 C 0.2122(2) 0.2367(2) 0.7381(2) 0.0243(6) Uani 1 1 d . . . . .
H215 H 0.264985 0.215281 0.767630 0.029 Uiso 1 1 calc R U . . .
C216 C 0.1706(2) 0.1743(2) 0.70495(18) 0.0208(6) Uani 1 1 d . . . . .
C221 C 0.2109(2) 0.0741(2) 0.7194(2) 0.0236(6) Uani 1 1 d . . . . .
C222 C 0.3057(2) 0.0591(3) 0.6858(2) 0.0301(7) Uani 1 1 d . . . . .
H222 H 0.343105 0.112393 0.649469 0.036 Uiso 1 1 calc R U . . .
C223 C 0.3465(3) -0.0330(3) 0.7048(3) 0.0363(8) Uani 1 1 d . . . . .
H223 H 0.411105 -0.042320 0.680619 0.044 Uiso 1 1 calc R U . . .
C224 C 0.2939(3) -0.1108(3) 0.7585(3) 0.0383(9) Uani 1 1 d . . . . .
H224 H 0.322752 -0.173264 0.773080 0.046 Uiso 1 1 calc R U . . .
C225 C 0.1991(3) -0.0971(3) 0.7909(3) 0.0408(9) Uani 1 1 d . . . . .
H225 H 0.162228 -0.150706 0.827113 0.049 Uiso 1 1 calc R U . . .
C226 C 0.1570(3) -0.0058(2) 0.7711(2) 0.0330(8) Uani 1 1 d . . . . .
H226 H 0.091174 0.002363 0.792776 0.040 Uiso 1 1 calc R U . . .
C231 C -0.0211(2) 0.3450(2) 0.6007(2) 0.0229(6) Uani 1 1 d . . . . .
C232 C -0.0075(3) 0.3639(2) 0.5140(2) 0.0273(7) Uani 1 1 d . . . . .
H232 H 0.050032 0.342634 0.485909 0.033 Uiso 1 1 calc R U . . .
C233 C -0.0776(3) 0.4134(2) 0.4686(2) 0.0345(8) Uani 1 1 d . . . . .
H233 H -0.067745 0.425694 0.409505 0.041 Uiso 1 1 calc R U . . .
C234 C -0.1619(3) 0.4453(3) 0.5085(3) 0.0397(9) Uani 1 1 d . . . . .
H234 H -0.209084 0.480244 0.476911 0.048 Uiso 1 1 calc R U . . .
C235 C -0.1766(3) 0.4257(3) 0.5946(3) 0.0388(9) Uani 1 1 d . . . . .
H235 H -0.234749 0.446216 0.622409 0.047 Uiso 1 1 calc R U . . .
C236 C -0.1067(3) 0.3761(2) 0.6405(2) 0.0301(7) Uani 1 1 d . . . . .
H236 H -0.117334 0.363271 0.699641 0.036 Uiso 1 1 calc R U . . .
S21 S 0.23176(6) 0.41152(6) 0.76669(5) 0.02868(19) Uani 1 1 d . . . . .
O21 O 0.33236(18) 0.38128(18) 0.76674(18) 0.0375(6) Uani 1 1 d . . . . .
O22 O 0.21803(19) 0.50701(17) 0.71083(18) 0.0386(6) Uani 1 1 d . . . . .
O23 O 0.1816(2) 0.39826(19) 0.85178(17) 0.0393(6) Uani 1 1 d . . . . .
O2S O 0.3120(2) 0.46396(18) -0.01912(18) 0.0414(6) Uani 1 1 d . . . . .
S2S S 0.23313(8) 0.53218(7) 0.00085(6) 0.0430(2) Uani 1 1 d . . . . .
C21S C 0.1235(4) 0.4715(4) 0.0159(3) 0.0533(11) Uani 1 1 d . . . . .
H21A H 0.120358 0.449415 -0.032918 0.080 Uiso 1 1 calc R U . . .
H21B H 0.069342 0.515692 0.022777 0.080 Uiso 1 1 calc R U . . .
H21C H 0.119655 0.415728 0.066088 0.080 Uiso 1 1 calc R U . . .
C22S C 0.2199(4) 0.6201(3) -0.0959(3) 0.0572(12) Uani 1 1 d . . . . .
H22A H 0.278969 0.658635 -0.117600 0.086 Uiso 1 1 calc R U . . .
H22B H 0.164945 0.662650 -0.086939 0.086 Uiso 1 1 calc R U . . .
H22C H 0.208503 0.587444 -0.136409 0.086 Uiso 1 1 calc R U . . .
O3S O 0.2785(3) 0.1816(2) -0.0493(2) 0.0618(9) Uani 1 1 d . . . . .
S3S S 0.32302(9) 0.08393(8) -0.01280(7) 0.0498(3) Uani 1 1 d . . . . .
C31S C 0.2503(4) -0.0029(4) -0.0295(5) 0.0771(18) Uani 1 1 d . . . . .
H31A H 0.191885 -0.014865 0.012809 0.116 Uiso 1 1 calc R U . . .
H31B H 0.286882 -0.063335 -0.025237 0.116 Uiso 1 1 calc R U . . .
H31C H 0.232037 0.021738 -0.085422 0.116 Uiso 1 1 calc R U . . .
C32S C 0.4239(4) 0.0730(4) -0.0878(4) 0.0687(15) Uani 1 1 d . . . . .
H32A H 0.402555 0.080261 -0.141531 0.103 Uiso 1 1 calc R U . . .
H32B H 0.453953 0.009196 -0.068775 0.103 Uiso 1 1 calc R U . . .
H32C H 0.470925 0.123364 -0.094712 0.103 Uiso 1 1 calc R U . . .
C4S C -0.0294(3) -0.2298(3) 0.0660(2) 0.0416(9) Uani 1 1 d . . . . .
H4S H -0.091687 -0.258690 0.100113 0.050 Uiso 1 1 calc R U . . .
Cl41 Cl 0.06646(13) -0.30471(11) 0.10375(9) 0.0788(4) Uani 1 1 d . . . . .
Cl42 Cl -0.01705(9) -0.11635(8) 0.07898(9) 0.0616(3) Uani 1 1 d . . . . .
Cl43 Cl -0.03012(10) -0.22444(12) -0.03778(7) 0.0695(4) Uani 1 1 d . . . . .
C5SA C 0.5124(6) 0.3391(5) 0.2643(5) 0.056(2) Uani 0.637(4) 1 d D U P B 1
H5SA H 0.527965 0.323044 0.210151 0.067 Uiso 0.637(4) 1 calc R U P B 1
Cl51 Cl 0.4220(3) 0.41772(18) 0.2536(3) 0.1205(18) Uani 0.637(4) 1 d D U P B 1
Cl52 Cl 0.61616(14) 0.39291(13) 0.27487(13) 0.0602(6) Uani 0.637(4) 1 d D U P B
1
Cl53 Cl 0.48960(12) 0.22925(11) 0.34193(11) 0.0387(4) Uani 0.637(4) 1 d D U P B
1
C5SB C 0.5150(11) 0.4065(11) 0.2856(8) 0.145(9) Uani 0.363(4) 1 d D U P B 2
H5SB H 0.565450 0.440825 0.301235 0.174 Uiso 0.363(4) 1 calc R U P B 2
Cl5A Cl 0.5064(6) 0.4576(6) 0.1856(5) 0.159(3) Uani 0.363(4) 1 d D U P B 2
Cl5B Cl 0.4013(5) 0.4192(5) 0.3468(5) 0.145(4) Uani 0.363(4) 1 d D U P B 2
Cl5C Cl 0.5409(7) 0.2826(7) 0.3135(5) 0.176(5) Uani 0.363(4) 1 d D U P B 2
C6S C 0.3573(3) -0.2785(3) 0.1609(2) 0.0378(8) Uani 1 1 d . . . . .
H6S H 0.384851 -0.243145 0.101841 0.045 Uiso 1 1 calc R U . . .
Cl61 Cl 0.27666(8) -0.20031(8) 0.20158(7) 0.0501(3) Uani 1 1 d . . . . .
Cl62 Cl 0.45328(8) -0.31359(9) 0.21842(7) 0.0518(3) Uani 1 1 d . . . . .
Cl63 Cl 0.29589(8) -0.38023(8) 0.16028(8) 0.0543(3) Uani 1 1 d . . . . .
C7S C -0.5640(7) 0.4696(6) 0.5712(7) 0.055(2) Uani 0.5 1 d . . P C -1
H7S H -0.583980 0.470176 0.630582 0.066 Uiso 0.5 1 calc R U P C -1
Cl71 Cl -0.62777(17) 0.37812(16) 0.5554(2) 0.0704(8) Uani 0.5 1 d . . P C -1
Cl72 Cl -0.43936(18) 0.4441(2) 0.5560(2) 0.0752(9) Uani 0.5 1 d . . P C -1
Cl73 Cl -0.58826(18) 0.58252(15) 0.50623(19) 0.0569(6) Uani 0.5 1 d . . P C -1


_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
Na1 Na2 4.1094(15) . ?
Na1 O13 2.314(3) . ?
Na1 S21 2.9877(17) 1_554 ?
Na1 O21 2.428(3) 1_554 ?
Na1 O23 2.516(3) 1_554 ?
Na1 O2S 2.365(3) . ?
Na1 O3S 2.298(4) . ?
Na2 O12 2.846(4) 2_665 ?
Na2 O12 2.846(4) . ?
Na2 O13 2.963(4) 2_665 ?
Na2 O13 2.963(4) . ?
Na2 O2S 2.808(3) . ?
Na2 O2S 2.808(3) 2_665 ?
Na2 Cl5A 3.037(7) 2_665 ?
Na2 Cl5A 3.037(7) . ?
Fe01 O1 2.056(2) 2_556 ?
Fe01 O1 2.056(2) . ?
Fe01 N1 2.056(2) 2_556 ?
Fe01 N1 2.056(2) . ?
Fe01 N2 2.042(3) . ?
Fe01 N2 2.042(3) 2_556 ?
O1 S1A 1.487(3) . ?
O1 S1B 1.352(4) . ?
S1A C1 1.792(4) . ?
S1A C2 1.819(3) . ?
S1B C1 1.851(5) . ?
S1B C2 1.832(5) . ?
C1 H1AA 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C1 H1BD 0.9800 . ?
C1 H1BE 0.9800 . ?
C1 H1BF 0.9800 . ?
C2 H2AA 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2AC 0.9800 . ?
C2 H2BD 0.9800 . ?
C2 H2BE 0.9800 . ?
C2 H2BF 0.9800 . ?
N1 C101 1.380(4) . ?
N1 C104 1.375(4) . ?
C101 C102 1.442(4) . ?
C101 C205 1.395(4) 2_556 ?
C102 H102 0.9500 . ?
C102 C103 1.360(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.444(4) . ?
C104 C105 1.400(4) . ?
C105 C111 1.501(4) . ?
C105 C201 1.404(4) . ?
C111 C112 1.407(4) . ?
C111 C116 1.410(4) . ?
C112 C113 1.397(4) . ?
C112 C121 1.494(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.391(4) . ?
C114 C115 1.387(4) . ?
C114 S11 1.775(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.394(4) . ?
C116 C131 1.491(4) . ?
C121 C122 1.403(4) . ?
C121 C126 1.397(4) . ?
C122 H122 0.9500 . ?
C122 C123 1.391(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.388(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.386(5) . ?
C125 H125 0.9500 . ?
C125 C126 1.390(5) . ?
C126 H126 0.9500 . ?
C131 C132 1.387(5) . ?
C131 C136 1.401(5) . ?
C132 H132 0.9500 . ?
C132 C133 1.386(5) . ?
C133 H133 0.9500 . ?
C133 C134 1.391(6) . ?
C134 H134 0.9500 . ?
C134 C135 1.375(6) . ?
C135 H135 0.9500 . ?
C135 C136 1.396(5) . ?
C136 H136 0.9500 . ?
S11 O11 1.441(3) . ?
S11 O12 1.432(3) . ?
S11 O13 1.447(3) . ?
N2 C201 1.372(4) . ?
N2 C204 1.375(4) . ?
C201 C202 1.444(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.356(4) . ?
C203 H203 0.9500 . ?
C203 C204 1.442(4) . ?
C204 C205 1.401(4) . ?
C205 C211 1.503(4) . ?
C211 C212 1.407(4) . ?
C211 C216 1.406(4) . ?
C212 C213 1.396(4) . ?
C212 C231 1.498(4) . ?
C213 H213 0.9500 . ?
C213 C214 1.383(5) . ?
C214 C215 1.383(4) . ?
C214 S21 1.780(3) . ?
C215 H215 0.9500 . ?
C215 C216 1.396(4) . ?
C216 C221 1.494(4) . ?
C221 C222 1.388(5) . ?
C221 C226 1.396(5) . ?
C222 H222 0.9500 . ?
C222 C223 1.390(5) . ?
C223 H223 0.9500 . ?
C223 C224 1.378(6) . ?
C224 H224 0.9500 . ?
C224 C225 1.378(6) . ?
C225 H225 0.9500 . ?
C225 C226 1.388(5) . ?
C226 H226 0.9500 . ?
C231 C232 1.394(4) . ?
C231 C236 1.396(5) . ?
C232 H232 0.9500 . ?
C232 C233 1.386(5) . ?
C233 H233 0.9500 . ?
C233 C234 1.388(6) . ?
C234 H234 0.9500 . ?
C234 C235 1.382(6) . ?
C235 H235 0.9500 . ?
C235 C236 1.389(5) . ?
C236 H236 0.9500 . ?
S21 O21 1.455(3) . ?
S21 O22 1.448(3) . ?
S21 O23 1.456(3) . ?
O2S S2S 1.506(3) . ?
S2S C21S 1.758(5) . ?
S2S C22S 1.783(5) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
O3S S3S 1.511(3) . ?
S3S C31S 1.777(5) . ?
S3S C32S 1.770(5) . ?
C31S H31A 0.9800 . ?
C31S H31B 0.9800 . ?
C31S H31C 0.9800 . ?
C32S H32A 0.9800 . ?
C32S H32B 0.9800 . ?
C32S H32C 0.9800 . ?
C4S H4S 1.0000 . ?
C4S Cl41 1.763(4) . ?
C4S Cl42 1.745(4) . ?
C4S Cl43 1.739(4) . ?
C5SA H5SA 1.0000 . ?
C5SA Cl51 1.652(8) . ?
C5SA Cl52 1.749(7) . ?
C5SA Cl53 1.742(7) . ?
C5SB H5SB 1.0000 . ?
C5SB Cl5A 1.657(12) . ?
C5SB Cl5B 1.781(12) . ?
C5SB Cl5C 1.748(12) . ?
C6S H6S 1.0000 . ?
C6S Cl61 1.760(4) . ?
C6S Cl62 1.759(4) . ?
C6S Cl63 1.753(4) . ?
C7S H7S 1.0000 . ?
C7S Cl71 1.749(10) . ?
C7S Cl72 1.759(10) . ?
C7S Cl73 1.731(9) . ?

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
O13 Na1 Na2 44.93(10) . . ?
O13 Na1 S21 153.27(10) . 1_554 ?
O13 Na1 O21 125.61(12) . 1_554 ?
O13 Na1 O23 170.13(13) . 1_554 ?
O13 Na1 O2S 80.66(12) . . ?
S21 Na1 Na2 125.45(5) 1_554 . ?
O21 Na1 Na2 116.83(8) 1_554 . ?
O21 Na1 S21 28.87(6) 1_554 1_554 ?
O21 Na1 O23 57.95(9) 1_554 1_554 ?
O23 Na1 Na2 125.45(8) 1_554 . ?
O23 Na1 S21 29.10(7) 1_554 1_554 ?
O2S Na1 Na2 41.32(7) . . ?
O2S Na1 S21 104.90(8) . 1_554 ?
O2S Na1 O21 118.13(11) . 1_554 ?
O2S Na1 O23 89.62(10) . 1_554 ?
O3S Na1 Na2 139.08(11) . . ?
O3S Na1 O13 97.91(14) . . ?
O3S Na1 S21 95.44(11) . 1_554 ?
O3S Na1 O21 98.06(13) . 1_554 ?
O3S Na1 O23 90.32(12) . 1_554 ?
O3S Na1 O2S 136.60(14) . . ?
Na1 Na2 Na1 180.0 . 2_665 ?
O12 Na2 Na1 80.90(7) . . ?
O12 Na2 Na1 99.10(7) . 2_665 ?
O12 Na2 Na1 80.90(7) 2_665 2_665 ?
O12 Na2 Na1 99.10(7) 2_665 . ?
O12 Na2 O12 180.00(13) . 2_665 ?
O12 Na2 O13 131.48(9) 2_665 . ?
O12 Na2 O13 48.52(9) 2_665 2_665 ?
O12 Na2 O13 131.48(9) . 2_665 ?
O12 Na2 O13 48.52(9) . . ?
O12 Na2 Cl5A 115.93(17) 2_665 . ?
O12 Na2 Cl5A 64.07(17) 2_665 2_665 ?
O12 Na2 Cl5A 115.93(17) . 2_665 ?
O12 Na2 Cl5A 64.07(17) . . ?
O13 Na2 Na1 146.52(6) . 2_665 ?
O13 Na2 Na1 33.48(6) 2_665 2_665 ?
O13 Na2 Na1 146.52(6) 2_665 . ?
O13 Na2 Na1 33.48(6) . . ?
O13 Na2 O13 180.00(10) . 2_665 ?
O13 Na2 Cl5A 76.73(17) . 2_665 ?
O13 Na2 Cl5A 103.27(17) . . ?
O13 Na2 Cl5A 76.73(17) 2_665 . ?
O13 Na2 Cl5A 103.27(17) 2_665 2_665 ?
O2S Na2 Na1 33.79(6) . . ?
O2S Na2 Na1 33.79(6) 2_665 2_665 ?
O2S Na2 Na1 146.21(6) . 2_665 ?
O2S Na2 Na1 146.21(6) 2_665 . ?
O2S Na2 O12 77.54(8) 2_665 . ?
O2S Na2 O12 102.46(8) 2_665 2_665 ?
O2S Na2 O12 102.46(8) . . ?
O2S Na2 O12 77.54(8) . 2_665 ?
O2S Na2 O13 63.25(7) 2_665 2_665 ?
O2S Na2 O13 116.75(7) 2_665 . ?
O2S Na2 O13 63.25(7) . . ?
O2S Na2 O13 116.75(7) . 2_665 ?
O2S Na2 O2S 180.0 . 2_665 ?
O2S Na2 Cl5A 71.63(18) 2_665 . ?
O2S Na2 Cl5A 108.37(18) 2_665 2_665 ?
O2S Na2 Cl5A 71.63(18) . 2_665 ?
O2S Na2 Cl5A 108.37(18) . . ?
Cl5A Na2 Na1 59.30(17) 2_665 . ?
Cl5A Na2 Na1 120.70(17) . . ?
Cl5A Na2 Cl5A 180.0 2_665 . ?
O1 Fe01 O1 180.0 . 2_556 ?
O1 Fe01 N1 89.56(9) . 2_556 ?
O1 Fe01 N1 90.44(9) . . ?
O1 Fe01 N1 90.44(9) 2_556 2_556 ?
O1 Fe01 N1 89.55(9) 2_556 . ?
N1 Fe01 N1 180.0 2_556 . ?
N2 Fe01 O1 93.24(11) 2_556 2_556 ?
N2 Fe01 O1 86.76(11) 2_556 . ?
N2 Fe01 O1 93.24(11) . . ?
N2 Fe01 O1 86.76(11) . 2_556 ?
N2 Fe01 N1 89.87(10) 2_556 . ?
N2 Fe01 N1 90.13(10) . . ?
N2 Fe01 N1 89.87(10) . 2_556 ?
N2 Fe01 N1 90.13(10) 2_556 2_556 ?
N2 Fe01 N2 180.0 . 2_556 ?
S1A O1 Fe01 133.15(17) . . ?
S1B O1 Fe01 139.3(2) . . ?
O1 S1A C1 104.27(17) . . ?
O1 S1A C2 106.36(15) . . ?
C1 S1A C2 96.16(17) . . ?
O1 S1B C1 107.2(3) . . ?
O1 S1B C2 112.0(3) . . ?
C2 S1B C1 93.7(2) . . ?
S1A C1 H1AA 109.5 . . ?
S1A C1 H1AB 109.5 . . ?
S1A C1 H1AC 109.5 . . ?
S1B C1 H1BD 109.5 . . ?
S1B C1 H1BE 109.5 . . ?
S1B C1 H1BF 109.5 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
S1A C2 H2AA 109.5 . . ?
S1A C2 H2AB 109.5 . . ?
S1A C2 H2AC 109.5 . . ?
S1B C2 H2BD 109.5 . . ?
S1B C2 H2BE 109.5 . . ?
S1B C2 H2BF 109.5 . . ?
H2AA C2 H2AB 109.5 . . ?
H2AA C2 H2AC 109.5 . . ?
H2AB C2 H2AC 109.5 . . ?
H2BD C2 H2BE 109.5 . . ?
H2BD C2 H2BF 109.5 . . ?
H2BE C2 H2BF 109.5 . . ?
C101 N1 Fe01 126.5(2) . . ?
C104 N1 Fe01 126.18(19) . . ?
C104 N1 C101 107.3(2) . . ?
N1 C101 C102 108.9(3) . . ?
N1 C101 C205 125.5(3) . 2_556 ?
C205 C101 C102 125.6(3) 2_556 . ?
C101 C102 H102 126.3 . . ?
C103 C102 C101 107.4(3) . . ?
C103 C102 H102 126.3 . . ?
C102 C103 H103 126.4 . . ?
C102 C103 C104 107.2(3) . . ?
C104 C103 H103 126.4 . . ?
N1 C104 C103 109.1(3) . . ?
N1 C104 C105 125.8(3) . . ?
C105 C104 C103 125.1(3) . . ?
C104 C105 C111 117.0(3) . . ?
C104 C105 C201 125.3(3) . . ?
C201 C105 C111 117.7(3) . . ?
C112 C111 C105 121.2(3) . . ?
C112 C111 C116 119.8(3) . . ?
C116 C111 C105 119.0(3) . . ?
C111 C112 C121 123.6(3) . . ?
C113 C112 C111 119.5(3) . . ?
C113 C112 C121 116.8(3) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.2(3) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 S11 119.2(2) . . ?
C115 C114 C113 120.6(3) . . ?
C115 C114 S11 120.1(2) . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.1(3) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C131 121.6(3) . . ?
C115 C116 C111 119.7(3) . . ?
C115 C116 C131 118.7(3) . . ?
C122 C121 C112 119.9(3) . . ?
C126 C121 C112 121.0(3) . . ?
C126 C121 C122 118.6(3) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 C121 120.2(3) . . ?
C123 C122 H122 119.9 . . ?
C122 C123 H123 119.7 . . ?
C124 C123 C122 120.5(3) . . ?
C124 C123 H123 119.7 . . ?
C123 C124 H124 120.2 . . ?
C125 C124 C123 119.6(3) . . ?
C125 C124 H124 120.2 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.3(3) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.6 . . ?
C125 C126 C121 120.7(3) . . ?
C125 C126 H126 119.6 . . ?
C132 C131 C116 122.0(3) . . ?
C132 C131 C136 118.5(3) . . ?
C136 C131 C116 119.5(3) . . ?
C131 C132 H132 119.6 . . ?
C133 C132 C131 120.9(3) . . ?
C133 C132 H132 119.6 . . ?
C132 C133 H133 119.8 . . ?
C132 C133 C134 120.4(4) . . ?
C134 C133 H133 119.8 . . ?
C133 C134 H134 120.3 . . ?
C135 C134 C133 119.3(3) . . ?
C135 C134 H134 120.3 . . ?
C134 C135 H135 119.7 . . ?
C134 C135 C136 120.6(4) . . ?
C136 C135 H135 119.7 . . ?
C131 C136 H136 119.9 . . ?
C135 C136 C131 120.2(4) . . ?
C135 C136 H136 119.9 . . ?
O11 S11 C114 107.37(15) . . ?
O11 S11 O13 112.1(2) . . ?
O12 S11 C114 104.90(17) . . ?
O12 S11 O11 113.5(2) . . ?
O12 S11 O13 112.1(2) . . ?
O13 S11 C114 106.16(15) . . ?
S11 O12 Na2 101.6(2) . . ?
Na1 O13 Na2 101.59(12) . . ?
S11 O13 Na1 149.49(19) . . ?
S11 O13 Na2 96.12(18) . . ?
C201 N2 Fe01 126.4(2) . . ?
C201 N2 C204 106.9(3) . . ?
C204 N2 Fe01 126.6(2) . . ?
C105 C201 C202 124.4(3) . . ?
N2 C201 C105 126.1(3) . . ?
N2 C201 C202 109.4(3) . . ?
C201 C202 H202 126.5 . . ?
C203 C202 C201 107.0(3) . . ?
C203 C202 H202 126.5 . . ?
C202 C203 H203 126.4 . . ?
C202 C203 C204 107.3(3) . . ?
C204 C203 H203 126.4 . . ?
N2 C204 C203 109.3(3) . . ?
N2 C204 C205 125.9(3) . . ?
C205 C204 C203 124.8(3) . . ?
C101 C205 C204 125.6(3) 2_556 . ?
C101 C205 C211 119.1(3) 2_556 . ?
C204 C205 C211 115.3(3) . . ?
C212 C211 C205 121.0(3) . . ?
C216 C211 C205 118.9(3) . . ?
C216 C211 C212 119.8(3) . . ?
C211 C212 C231 124.2(3) . . ?
C213 C212 C211 119.0(3) . . ?
C213 C212 C231 116.7(3) . . ?
C212 C213 H213 119.6 . . ?
C214 C213 C212 120.8(3) . . ?
C214 C213 H213 119.6 . . ?
C213 C214 S21 119.1(2) . . ?
C215 C214 C213 120.4(3) . . ?
C215 C214 S21 120.5(2) . . ?
C214 C215 H215 120.0 . . ?
C214 C215 C216 120.0(3) . . ?
C216 C215 H215 120.0 . . ?
C211 C216 C221 122.7(3) . . ?
C215 C216 C211 119.7(3) . . ?
C215 C216 C221 117.5(3) . . ?
C222 C221 C216 120.2(3) . . ?
C222 C221 C226 118.4(3) . . ?
C226 C221 C216 121.2(3) . . ?
C221 C222 H222 119.7 . . ?
C221 C222 C223 120.6(3) . . ?
C223 C222 H222 119.7 . . ?
C222 C223 H223 119.7 . . ?
C224 C223 C222 120.5(3) . . ?
C224 C223 H223 119.7 . . ?
C223 C224 H224 120.4 . . ?
C223 C224 C225 119.3(3) . . ?
C225 C224 H224 120.4 . . ?
C224 C225 H225 119.6 . . ?
C224 C225 C226 120.7(4) . . ?
C226 C225 H225 119.6 . . ?
C221 C226 H226 119.8 . . ?
C225 C226 C221 120.3(3) . . ?
C225 C226 H226 119.8 . . ?
C232 C231 C212 121.7(3) . . ?
C232 C231 C236 118.7(3) . . ?
C236 C231 C212 119.4(3) . . ?
C231 C232 H232 119.9 . . ?
C233 C232 C231 120.3(3) . . ?
C233 C232 H232 119.9 . . ?
C232 C233 H233 119.7 . . ?
C232 C233 C234 120.7(3) . . ?
C234 C233 H233 119.7 . . ?
C233 C234 H234 120.3 . . ?
C235 C234 C233 119.5(3) . . ?
C235 C234 H234 120.3 . . ?
C234 C235 H235 119.9 . . ?
C234 C235 C236 120.2(4) . . ?
C236 C235 H235 119.9 . . ?
C231 C236 H236 119.7 . . ?
C235 C236 C231 120.7(3) . . ?
C235 C236 H236 119.7 . . ?
C214 S21 Na1 120.55(11) . 1_556 ?
O21 S21 Na1 53.67(12) . 1_556 ?
O21 S21 C214 106.17(15) . . ?
O21 S21 O23 110.79(16) . . ?
O22 S21 Na1 133.51(11) . 1_556 ?
O22 S21 C214 105.93(15) . . ?
O22 S21 O21 114.28(17) . . ?
O22 S21 O23 113.27(16) . . ?
O23 S21 Na1 57.15(11) . 1_556 ?
O23 S21 C214 105.63(15) . . ?
S21 O21 Na1 97.46(15) . 1_556 ?
S21 O23 Na1 93.74(14) . 1_556 ?
Na1 O2S Na2 104.89(11) . . ?
S2S O2S Na1 137.10(17) . . ?
S2S O2S Na2 117.36(14) . . ?
O2S S2S C21S 106.3(2) . . ?
O2S S2S C22S 106.5(2) . . ?
C21S S2S C22S 97.5(2) . . ?
S2S C21S H21A 109.5 . . ?
S2S C21S H21B 109.5 . . ?
S2S C21S H21C 109.5 . . ?
H21A C21S H21B 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
S2S C22S H22A 109.5 . . ?
S2S C22S H22B 109.5 . . ?
S2S C22S H22C 109.5 . . ?
H22A C22S H22B 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
S3S O3S Na1 134.1(2) . . ?
O3S S3S C31S 106.3(2) . . ?
O3S S3S C32S 105.7(2) . . ?
C32S S3S C31S 96.1(3) . . ?
S3S C31S H31A 109.5 . . ?
S3S C31S H31B 109.5 . . ?
S3S C31S H31C 109.5 . . ?
H31A C31S H31B 109.5 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
S3S C32S H32A 109.5 . . ?
S3S C32S H32B 109.5 . . ?
S3S C32S H32C 109.5 . . ?
H32A C32S H32B 109.5 . . ?
H32A C32S H32C 109.5 . . ?
H32B C32S H32C 109.5 . . ?
Cl41 C4S H4S 108.6 . . ?
Cl42 C4S H4S 108.6 . . ?
Cl42 C4S Cl41 108.7(2) . . ?
Cl43 C4S H4S 108.6 . . ?
Cl43 C4S Cl41 109.7(2) . . ?
Cl43 C4S Cl42 112.7(2) . . ?
Cl51 C5SA H5SA 106.0 . . ?
Cl51 C5SA Cl52 110.7(4) . . ?
Cl51 C5SA Cl53 116.7(5) . . ?
Cl52 C5SA H5SA 106.0 . . ?
Cl53 C5SA H5SA 106.0 . . ?
Cl53 C5SA Cl52 110.8(3) . . ?
Cl5A C5SB H5SB 109.0 . . ?
Cl5A C5SB Cl5B 108.3(8) . . ?
Cl5A C5SB Cl5C 115.5(10) . . ?
Cl5B C5SB H5SB 109.0 . . ?
Cl5C C5SB H5SB 109.0 . . ?
Cl5C C5SB Cl5B 105.8(7) . . ?
C5SB Cl5A Na2 165.7(7) . . ?
Cl61 C6S H6S 108.3 . . ?
Cl62 C6S H6S 108.3 . . ?
Cl62 C6S Cl61 111.1(2) . . ?
Cl63 C6S H6S 108.3 . . ?
Cl63 C6S Cl61 110.2(2) . . ?
Cl63 C6S Cl62 110.5(2) . . ?
Cl71 C7S H7S 108.2 . . ?
Cl71 C7S Cl72 109.5(6) . . ?
Cl72 C7S H7S 108.2 . . ?
Cl73 C7S H7S 108.2 . . ?
Cl73 C7S Cl71 112.1(6) . . ?
Cl73 C7S Cl72 110.4(5) . . ?

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
Na1 O2S S2S C21S 29.4(3) . . . . ?
Na1 O2S S2S C22S -73.8(3) . . . . ?
Na1 O3S S3S C31S -165.8(4) . . . . ?
Na1 O3S S3S C32S -64.5(4) . . . . ?
Na2 O2S S2S C21S -161.55(18) . . . . ?
Na2 O2S S2S C22S 95.3(2) . . . . ?
Fe01 O1 S1A C1 177.0(2) . . . . ?
Fe01 O1 S1A C2 -82.1(2) . . . . ?
Fe01 O1 S1B C1 172.8(2) . . . . ?
Fe01 O1 S1B C2 71.4(4) . . . . ?
Fe01 N1 C101 C102 -177.92(19) . . . . ?
Fe01 N1 C101 C205 1.2(4) . . . 2_556 ?
Fe01 N1 C104 C103 177.91(19) . . . . ?
Fe01 N1 C104 C105 -3.5(4) . . . . ?
Fe01 N2 C201 C105 -0.5(5) . . . . ?
Fe01 N2 C201 C202 -178.2(2) . . . . ?
Fe01 N2 C204 C203 177.6(2) . . . . ?
Fe01 N2 C204 C205 -3.3(4) . . . . ?
N1 C101 C102 C103 0.1(3) . . . . ?
N1 C104 C105 C111 -177.4(3) . . . . ?
N1 C104 C105 C201 0.7(5) . . . . ?
C101 N1 C104 C103 0.1(3) . . . . ?
C101 N1 C104 C105 178.8(3) . . . . ?
C101 C102 C103 C104 0.0(3) . . . . ?
C101 C205 C211 C212 -88.7(4) 2_556 . . . ?
C101 C205 C211 C216 96.8(3) 2_556 . . . ?
C102 C103 C104 N1 -0.1(3) . . . . ?
C102 C103 C104 C105 -178.7(3) . . . . ?
C103 C104 C105 C111 1.0(4) . . . . ?
C103 C104 C105 C201 179.1(3) . . . . ?
C104 N1 C101 C102 -0.2(3) . . . . ?
C104 N1 C101 C205 179.0(3) . . . 2_556 ?
C104 C105 C111 C112 -79.6(4) . . . . ?
C104 C105 C111 C116 99.0(3) . . . . ?
C104 C105 C201 N2 1.5(5) . . . . ?
C104 C105 C201 C202 178.9(3) . . . . ?
C105 C111 C112 C113 174.5(3) . . . . ?
C105 C111 C112 C121 -9.8(4) . . . . ?
C105 C111 C116 C115 -176.6(3) . . . . ?
C105 C111 C116 C131 4.3(4) . . . . ?
C105 C201 C202 C203 -176.1(3) . . . . ?
C111 C105 C201 N2 179.5(3) . . . . ?
C111 C105 C201 C202 -3.1(5) . . . . ?
C111 C112 C113 C114 2.6(4) . . . . ?
C111 C112 C121 C122 129.9(3) . . . . ?
C111 C112 C121 C126 -57.5(4) . . . . ?
C111 C116 C131 C132 -65.1(4) . . . . ?
C111 C116 C131 C136 116.4(4) . . . . ?
C112 C111 C116 C115 2.0(4) . . . . ?
C112 C111 C116 C131 -177.2(3) . . . . ?
C112 C113 C114 C115 1.0(5) . . . . ?
C112 C113 C114 S11 176.7(2) . . . . ?
C112 C121 C122 C123 172.7(3) . . . . ?
C112 C121 C126 C125 -171.2(3) . . . . ?
C113 C112 C121 C122 -54.3(4) . . . . ?
C113 C112 C121 C126 118.3(3) . . . . ?
C113 C114 C115 C116 -3.1(5) . . . . ?
C113 C114 S11 O11 30.4(3) . . . . ?
C113 C114 S11 O12 -90.6(3) . . . . ?
C113 C114 S11 O13 150.5(3) . . . . ?
C114 C115 C116 C111 1.6(5) . . . . ?
C114 C115 C116 C131 -179.2(3) . . . . ?
C114 S11 O12 Na2 -101.94(15) . . . . ?
C114 S11 O13 Na1 -23.6(5) . . . . ?
C114 S11 O13 Na2 101.86(13) . . . . ?
C115 C114 S11 O11 -153.8(3) . . . . ?
C115 C114 S11 O12 85.1(3) . . . . ?
C115 C114 S11 O13 -33.8(3) . . . . ?
C115 C116 C131 C132 115.7(3) . . . . ?
C115 C116 C131 C136 -62.7(4) . . . . ?
C116 C111 C112 C113 -4.1(4) . . . . ?
C116 C111 C112 C121 171.6(3) . . . . ?
C116 C131 C132 C133 -177.7(3) . . . . ?
C116 C131 C136 C135 178.8(3) . . . . ?
C121 C112 C113 C114 -173.4(3) . . . . ?
C121 C122 C123 C124 -1.3(5) . . . . ?
C122 C121 C126 C125 1.4(5) . . . . ?
C122 C123 C124 C125 1.2(5) . . . . ?
C123 C124 C125 C126 0.2(5) . . . . ?
C124 C125 C126 C121 -1.5(5) . . . . ?
C126 C121 C122 C123 0.0(5) . . . . ?
C131 C132 C133 C134 -1.1(5) . . . . ?
C132 C131 C136 C135 0.2(5) . . . . ?
C132 C133 C134 C135 0.5(6) . . . . ?
C133 C134 C135 C136 0.5(6) . . . . ?
C134 C135 C136 C131 -0.9(6) . . . . ?
C136 C131 C132 C133 0.8(5) . . . . ?
S11 C114 C115 C116 -178.8(2) . . . . ?
O11 S11 O12 Na2 141.14(15) . . . . ?
O11 S11 O13 Na1 93.4(4) . . . . ?
O11 S11 O13 Na2 -141.19(15) . . . . ?
O12 S11 O13 Na1 -137.6(4) . . . . ?
O12 S11 O13 Na2 -12.15(19) . . . . ?
O13 S11 O12 Na2 12.9(2) . . . . ?
N2 C201 C202 C203 1.6(4) . . . . ?
N2 C204 C205 C101 0.8(5) . . . 2_556 ?
N2 C204 C205 C211 179.6(3) . . . . ?
C201 C105 C111 C112 102.2(3) . . . . ?
C201 C105 C111 C116 -79.2(4) . . . . ?
C201 N2 C204 C203 1.1(3) . . . . ?
C201 N2 C204 C205 -179.8(3) . . . . ?
C201 C202 C203 C204 -0.9(4) . . . . ?
C202 C203 C204 N2 -0.1(4) . . . . ?
C202 C203 C204 C205 -179.2(3) . . . . ?
C203 C204 C205 C101 179.8(3) . . . 2_556 ?
C203 C204 C205 C211 -1.4(4) . . . . ?
C204 N2 C201 C105 176.0(3) . . . . ?
C204 N2 C201 C202 -1.7(3) . . . . ?
C204 C205 C211 C212 92.4(4) . . . . ?
C204 C205 C211 C216 -82.1(3) . . . . ?
C205 C101 C102 C103 -179.0(3) 2_556 . . . ?
C205 C211 C212 C213 -172.3(3) . . . . ?
C205 C211 C212 C231 3.9(5) . . . . ?
C205 C211 C216 C215 169.9(3) . . . . ?
C205 C211 C216 C221 -8.6(4) . . . . ?
C211 C212 C213 C214 2.3(5) . . . . ?
C211 C212 C231 C232 -64.7(4) . . . . ?
C211 C212 C231 C236 121.4(3) . . . . ?
C211 C216 C221 C222 114.6(4) . . . . ?
C211 C216 C221 C226 -69.6(4) . . . . ?
C212 C211 C216 C215 -4.7(4) . . . . ?
C212 C211 C216 C221 176.8(3) . . . . ?
C212 C213 C214 C215 -4.4(5) . . . . ?
C212 C213 C214 S21 175.1(2) . . . . ?
C212 C231 C232 C233 -173.2(3) . . . . ?
C212 C231 C236 C235 173.4(3) . . . . ?
C213 C212 C231 C232 111.5(3) . . . . ?
C213 C212 C231 C236 -62.4(4) . . . . ?
C213 C214 C215 C216 1.9(5) . . . . ?
C213 C214 S21 Na1 150.8(2) . . . 1_556 ?
C213 C214 S21 O21 -152.3(3) . . . . ?
C213 C214 S21 O22 -30.4(3) . . . . ?
C213 C214 S21 O23 90.0(3) . . . . ?
C214 C215 C216 C211 2.7(5) . . . . ?
C214 C215 C216 C221 -178.7(3) . . . . ?
C214 S21 O21 Na1 -116.34(14) . . . 1_556 ?
C214 S21 O23 Na1 116.59(13) . . . 1_556 ?
C215 C214 S21 Na1 -29.7(3) . . . 1_556 ?
C215 C214 S21 O21 27.3(3) . . . . ?
C215 C214 S21 O22 149.1(3) . . . . ?
C215 C214 S21 O23 -90.4(3) . . . . ?
C215 C216 C221 C222 -63.9(4) . . . . ?
C215 C216 C221 C226 111.8(4) . . . . ?
C216 C211 C212 C213 2.2(4) . . . . ?
C216 C211 C212 C231 178.3(3) . . . . ?
C216 C221 C222 C223 174.4(3) . . . . ?
C216 C221 C226 C225 -173.1(3) . . . . ?
C221 C222 C223 C224 -1.1(6) . . . . ?
C222 C221 C226 C225 2.7(5) . . . . ?
C222 C223 C224 C225 2.4(6) . . . . ?
C223 C224 C225 C226 -1.1(6) . . . . ?
C224 C225 C226 C221 -1.4(6) . . . . ?
C226 C221 C222 C223 -1.5(5) . . . . ?
C231 C212 C213 C214 -174.1(3) . . . . ?
C231 C232 C233 C234 0.2(5) . . . . ?
C232 C231 C236 C235 -0.6(5) . . . . ?
C232 C233 C234 C235 -1.2(5) . . . . ?
C233 C234 C235 C236 1.2(6) . . . . ?
C234 C235 C236 C231 -0.3(6) . . . . ?
C236 C231 C232 C233 0.7(5) . . . . ?
S21 C214 C215 C216 -177.7(2) . . . . ?
O21 S21 O23 Na1 2.04(16) . . . 1_556 ?
O22 S21 O21 Na1 127.28(14) . . . 1_556 ?
O22 S21 O23 Na1 -127.91(13) . . . 1_556 ?
O23 S21 O21 Na1 -2.13(17) . . . 1_556 ?
Cl5B C5SB Cl5A Na2 -116(2) . . . . ?
Cl5C C5SB Cl5A Na2 2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.842
