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

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

data_IndStar2Mn
_database_code_depnum_ccdc_archive 'CCDC 2421029'
loop_
_audit_author_name
_audit_author_address
'Alex Evans'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2025-02-02 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_audit_creation_date             2025-01-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 Mn'
_chemical_formula_sum            'C32 H42 Mn'
_chemical_formula_weight         481.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H42 Mn1'
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'
Mn Mn -0.5299 2.8052 '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                   9.05112(6)
_cell_length_b                   10.38233(8)
_cell_length_c                   15.81224(10)
_cell_angle_alpha                102.1125(6)
_cell_angle_beta                 95.2335(5)
_cell_angle_gamma                115.4354(7)
_cell_volume                     1284.033(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31884
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4320
_cell_measurement_theta_min      2.8920
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    4.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.883
_diffrn_reflns_theta_min         2.921
_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-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  77.00   0.50    0.66    --   57.25-132.00 140.00   70
  2  ω     30.00  64.00   0.50    0.66    --   57.25-137.00 -36.00   68
  3  ω     65.00 108.00   0.50    0.66    --   69.96-132.00 140.00   86
  4  ω     76.00 115.00   0.50    0.66    --   69.96 137.00  26.00   78
  5  ω     55.00 106.00   0.50    0.66    --   69.96-137.00 -36.00  102
  6  ω     78.00 103.00   0.50    0.66    --   84.02 137.00  26.00   50
  7  ω     54.00  79.00   0.50    0.66    --   84.02-137.00 -36.00   50
  8  ω     79.00 104.00   0.50    0.66    --   84.02 132.00-150.00   50
  9  ω     91.00 116.00   0.50    0.66    --   84.02-132.00 140.00   50
 10  ω      6.00  36.00   0.50    0.66    --   57.25 -30.00 -30.00   60
 11  ω      4.00  33.00   0.50    0.66    --   57.25 -30.00 -90.00   58
 12  ω     60.00  85.00   0.50    0.66    --   57.25  61.00 -30.00   50
 13  ω      4.00  36.00   0.50    0.66    --   57.25 -30.00-150.00   64
 14  ω      7.00  35.00   0.50    0.66    --   57.25 -30.00 -60.00   56
 15  ω     18.00  54.00   0.50    0.66    --   57.25 -61.00-180.00   72
 16  ω     20.00  49.00   0.50    0.66    --   69.96 -45.00   0.00   58
 17  ω     31.00  77.00   0.50    0.66    --   69.96 -95.00-180.00   92
 18  ω     20.00  51.00   0.50    0.66    --   69.96 -45.00 120.00   62
 19  ω     92.00 118.00   0.50    0.66    --   69.96  45.00  60.00   52
 20  ω     28.00  84.00   0.50    0.66    --   69.96 -95.00   0.00  112
 21  ω     22.00  61.00   0.50    0.66    --   69.96-125.00   0.00   78
 22  ω     75.00 109.00   0.50    0.66    --   69.96  45.00 120.00   68
 23  ω     79.00 115.00   0.50    0.66    --   69.96  45.00-150.00   72
 24  ω     23.00  48.00   0.50    0.66    --   69.96 -45.00  90.00   50
 25  ω     78.00 104.00   0.50    0.66    --   69.96-125.00   0.00   52
 26  ω     41.00  96.00   0.50    0.66    --   84.02 -95.00  90.00  110
 27  ω     40.00  92.00   0.50    0.66    --   84.02 -95.00 -90.00  104
 28  ω     89.00 114.00   0.50    0.66    --   84.02  45.00-180.00   50
 29  ω     51.00  76.00   0.50    0.66    --   84.02 178.00 -30.00   50
 30  ω     82.00 108.00   0.50    0.66    --   84.02-111.00-120.00   52
 31  ω     48.00  89.00   0.50    0.66    --   84.02-111.00 -90.00   82
 32  ω     37.00  66.00   0.50    0.66    --   84.02 -61.00   0.00   58
 33  ω     49.00  74.00   0.50    0.66    --   84.02 -95.00 120.00   50
 34  ω     55.00  80.00   0.50    0.66    --   84.02 -77.00  30.00   50
 35  ω     52.00  78.00   0.50    0.66    --   84.02-111.00 150.00   52
 36  ω     66.00 107.00   0.50    0.66    --   84.02-111.00  30.00   82
 37  ω     41.00  67.00   0.50    0.66    --   84.02 -95.00 150.00   52
 38  ω     69.00 116.00   0.50    0.66    --   84.02   0.00 -60.00   94
 39  ω     43.00  82.00   0.50    0.66    --   84.02 -77.00-150.00   78
 40  ω     77.00 107.00   0.50    0.66    --   84.02-111.00-180.00   60
 41  ω     40.00  65.00   0.50    0.66    --   84.02-111.00   0.00   50
 42  ω     91.00 135.00   0.50    0.66    --   84.02  45.00 -90.00   88
 43  ω     48.00  77.00   0.50    0.66    --   84.02 -77.00-180.00   58
 44  ω     40.00  65.00   0.50    0.66    --   84.02 -61.00 150.00   50
 45  ω     41.00  66.00   0.50    0.66    --   84.02 -61.00 120.00   50
 46  ω     45.00  70.00   0.50    0.66    --   84.02 -77.00 -90.00   50
 47  ω     99.00 135.00   0.50    0.66    --   84.02  45.00 -30.00   72
 48  ω     73.00 108.00   0.50    0.66    --   84.02-111.00 -30.00   70
 49  ω     40.00  71.00   0.50    0.66    --   84.02 -95.00   0.00   62
 50  ω     40.00  66.00   0.50    0.66    --   84.02-111.00  90.00   52
 51  ω     83.00 108.00   0.50    0.66    --   84.02-111.00  90.00   50
 52  ω     96.00 121.00   0.50    0.66    --   84.02  45.00-150.00   50
 53  ω     57.00  86.00   0.50    0.66    --   84.02 -77.00 150.00   58
 54  ω     46.00  71.00   0.50    0.66    --   84.02-111.00 -30.00   50
 55  ω     97.00 125.00   0.50    0.66    --   84.02  45.00-120.00   56
 56  ω     79.00 108.00   0.50    0.66    --   84.02-111.00 150.00   58
 57  ω     60.00  87.00   0.50    0.66    --   84.02 -95.00  30.00   54
 58  ω     92.00 119.00   0.50    0.66    --   84.02  45.00  60.00   54
 59  ω     53.00  78.00   0.50    0.66    --   84.02 -95.00 -30.00   50
 60  ω     66.00 119.00   0.50    0.66    --   86.00  25.00 166.13  106
 61  ω     61.00 103.00   0.50    0.66    --   86.75  19.00   5.10   84
 62  ω     65.00 103.00   0.50    0.66    --   86.75  25.00-138.79   76
 63  ω     60.00  85.00   0.50    0.66    --   86.75  18.00  34.11   50
 64  ω     69.00 115.00   0.50    0.66    --   86.75  11.00 -33.08   92
 65  ω     65.00 110.00   0.50    0.66    --   86.75  25.00  56.80   90
 66  ω     70.00 135.00   0.50    0.66    --   86.75   6.00-129.37  130
 67  ω     48.00 114.00   0.50    0.66    --   86.75  10.00 169.73  132
 68  ω     76.00 121.00   0.50    0.66    --   69.96  45.00 -30.00   90
 69  ω     -4.00  21.00   0.50    0.66    --   -6.75  61.00-180.00   50
 70  ω     10.00  39.00   0.50    0.66    --   -6.75  61.00 -90.00   58
 71  ω     -9.00  16.00   0.50    0.66    --   10.00 101.00-104.97   50
 72  ω     -9.00  16.00   0.50    0.66    --   10.00 101.00   8.39   50
 73  ω     -7.00  18.00   0.50    0.66    --   10.00  99.00 127.18   50
 74  ω      3.00  28.00   0.50    0.66    --   18.00  96.00 147.72   50
 75  ω     15.00  40.00   0.50    0.66    --   26.00  89.00  -6.16   50
 76  ω     16.00  41.00   0.50    0.66    --   26.00  88.00  79.33   50
 77  ω     13.00  38.00   0.50    0.66    --   26.00  92.00-111.52   50
 78  ω     16.00  41.00   0.50    0.66    --   26.00  88.00 159.76   50
 79  ω     28.00  53.00   0.50    0.66    --   30.00  75.00  49.72   50
 80  ω     31.00  56.00   0.50    0.66    --   34.00  77.00 -64.19   50
 81  ω     31.00  56.00   0.50    0.66    --   34.00  77.00 123.79   50
 82  ω     32.00  57.00   0.50    0.66    --   34.00  74.00  94.56   50
 83  ω     38.00  63.00   0.50    0.66    --   38.00  72.00  73.94   50
 84  ω     39.00  64.00   0.50    0.66    --   38.00  68.00 172.21   50
 85  ω     36.00  62.00   0.50    0.66    --   38.00  75.00-116.51   52
 86  ω     35.00  60.00   0.50    0.66    --   38.00  77.00-152.10   50
 87  ω     40.00  65.00   0.50    0.66    --   42.00  75.00 167.82   50
 88  ω     43.00  68.00   0.50    0.66    --   42.00  69.00  -0.98   50
 89  ω     40.00  65.00   0.50    0.66    --   42.00  75.00  15.74   50
 90  ω     44.00  69.00   0.50    0.66    --   46.00  74.00  41.66   50
 91  ω     48.00  73.00   0.50    0.66    --   46.00  66.00-151.55   50
 92  ω     43.00  68.00   0.50    0.66    --   46.00  76.00 -52.88   50
 93  ω     47.00  72.00   0.50    0.66    --   46.00  69.00-179.84   50
 94  ω     44.00  69.00   0.50    0.66    --   46.00  75.00 -80.50   50
 95  ω     47.00  72.00   0.50    0.66    --   50.00  76.00  99.69   50
 96  ω     48.00  73.00   0.50    0.66    --   50.00  74.00-111.48   50
 97  ω     48.00  73.00   0.50    0.66    --   50.00  74.00  74.98   50
 98  ω     48.00  92.00   0.50    0.66    --   50.00  74.00 125.52   88
 99  ω     47.00  72.00   0.50    0.66    --   50.00  77.00  -0.97   50
100  ω     49.00  74.00   0.50    0.66    --   50.00  73.00 133.58   50
101  ω     52.00  77.00   0.50    0.66    --   54.00  74.00  66.64   50
102  ω     54.00  79.00   0.50    0.66    --   54.00  72.00 139.99   50
103  ω     52.00  77.00   0.50    0.66    --   54.00  74.00-149.21   50
104  ω     53.00  78.00   0.50    0.66    --   54.00  73.00 -36.37   50
105  ω     57.00  96.00   0.50    0.66    --   54.00  60.00 173.44   78
106  ω      4.00  29.00   0.50    0.66    --   57.25 -30.00  30.00   50
107  ω     60.00  85.00   0.50    0.66    --   57.25  61.00  90.00   50
108  ω     22.00  72.00   0.50    0.66    --   57.25  15.00  90.00  100
109  ω     65.00  98.00   0.50    0.66    --   57.25  61.00-120.00   66
110  ω     76.00 105.00   0.50    0.66    --   57.25  15.00  90.00   58
111  ω     63.00  92.00   0.50    0.66    --   57.25  61.00 150.00   58
112  ω     10.00  36.00   0.50    0.66    --   57.25 -30.00   0.00   52
113  ω     58.00  83.00   0.50    0.66    --   58.00  71.00  27.47   50
114  ω     58.00  83.00   0.50    0.66    --   58.00  71.00 -83.59   50
115  ω     59.00  84.00   0.50    0.66    --   58.00  68.00  61.53   50
116  ω     60.00  85.00   0.50    0.66    --   58.00  65.00 -58.53   50
117  ω     58.00  83.00   0.50    0.66    --   58.00  72.00 -32.08   50
118  ω     63.00 103.00   0.50    0.66    --   62.00  70.00-105.05   80
119  ω     62.00  87.00   0.50    0.66    --   62.00  71.00 -57.59   50
120  ω     61.00  86.00   0.50    0.66    --   62.00  73.00 -28.51   50
121  ω     63.00  88.00   0.50    0.66    --   62.00  70.00 172.77   50
122  ω     64.00  89.00   0.50    0.66    --   66.00  74.00  97.64   50
123  ω     64.00  89.00   0.50    0.66    --   66.00  74.00  90.68   50
124  ω     65.00  91.00   0.50    0.66    --   66.00  74.00 -15.20   52
125  ω     64.00  89.00   0.50    0.66    --   66.00  74.00 174.91   50
126  ω     66.00 102.00   0.50    0.66    --   66.00  73.00-165.12   72
127  ω     66.00  92.00   0.50    0.66    --   66.00  74.00  83.75   52
128  ω     70.00 107.00   0.50    0.66    --   69.96  30.00 -30.00   74
129  ω     19.00  49.00   0.50    0.66    --   69.96 -45.00  60.00   60
130  ω     19.00  44.00   0.50    0.66    --   69.96 -45.00  30.00   50
131  ω     89.00 114.00   0.50    0.66    --   84.02  45.00 -30.00   50
132  ω     70.00  96.00   0.50    0.66    --   84.02 178.00 -30.00   52
133  ω     67.00 100.00   0.50    0.66    --   84.02 178.00 -60.00   66
134  ω     89.00 114.00   0.50    0.66    --   84.02  45.00 150.00   50
135  ω     89.00 114.00   0.50    0.66    --   84.02  45.00-120.00   50
136  ω     65.00  98.00   0.50    0.66    --   84.02 178.00 120.00   66
137  ω     89.00 129.00   0.50    0.66    --   84.02  45.00  30.00   80
138  ω     60.00  86.00   0.50    0.66    --   84.02 178.00  60.00   52
139  ω     65.00 103.00   0.50    0.66    --   84.02 178.00 -90.00   76
140  ω     63.00  98.00   0.50    0.66    --   84.02 178.00-120.00   70
141  ω     68.00 109.00   0.50    0.66    --   84.02 178.00-150.00   82
142  ω    100.00 125.00   0.50    0.66    --   84.02 132.00-150.00   50
143  ω     89.00 114.00   0.50    0.66    --   84.02  45.00 120.00   50
144  ω     89.00 114.00   0.50    0.66    --   84.02  45.00  90.00   50
145  ω     89.00 114.00   0.50    0.66    --   84.02  45.00  60.00   50
146  ω     93.00 119.00   0.50    0.66    --   84.02 137.00  26.00   52
147  ω     89.00 114.00   0.50    0.66    --   84.02  45.00 -60.00   50
148  ω     37.00  62.00   0.50    0.66    --   84.02 -61.00 -60.00   50
149  ω     38.00  63.00   0.50    0.66    --   84.02-111.00 -30.00   50
150  ω     73.00  99.00   0.50    0.66    --   84.02 178.00  90.00   52
151  ω     89.00 114.00   0.50    0.66    --   84.02  45.00   0.00   50
152  ω     79.00 124.00   0.50    0.66    --   84.02   0.00-180.00   90
153  ω     48.00  74.00   0.50    0.66    --   84.02   0.00-180.00   52
154  ω     97.00 123.00   0.50    0.66    --   86.75   4.00  84.52   52
155  ω     41.00  68.00   0.50    0.66    --   86.75 -58.00  16.80   54
156  ω     54.00  90.00   0.50    0.66    --   86.75   4.00  84.52   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0257174000
_diffrn_orient_matrix_UB_12      0.0354108000
_diffrn_orient_matrix_UB_13      0.1014461000
_diffrn_orient_matrix_UB_21      -0.1735495000
_diffrn_orient_matrix_UB_22      -0.1302302000
_diffrn_orient_matrix_UB_23      -0.0086278000
_diffrn_orient_matrix_UB_31      0.0794143000
_diffrn_orient_matrix_UB_32      -0.1050026000
_diffrn_orient_matrix_UB_33      -0.0009986000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5061
_reflns_number_total             5237
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.079
_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)+(0.0449P)²+0.4651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C13(H13A,H13B,H13C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mn1 Mn 0.52306(2) 0.22634(2) 0.29367(2) 0.01694(7) Uani 1 1 d . . . . .
C8 C 0.60172(15) 0.17982(14) 0.17026(8) 0.0171(3) Uani 1 1 d . . . . .
C7 C 0.58751(16) 0.24558(15) 0.10100(9) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.74632(16) 0.25597(15) 0.24174(8) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.48574(17) 0.04608(14) 0.18858(9) 0.0207(3) Uani 1 1 d . . . . .
C17 C 0.51597(17) 0.42875(15) 0.33538(9) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.71878(18) 0.16942(16) 0.30494(9) 0.0239(3) Uani 1 1 d . . . . .
C008 C 0.34932(17) 0.31836(15) 0.28762(9) 0.0196(3) Uani 1 1 d . . . . .
C19 C 0.41932(18) 0.24152(17) 0.40661(9) 0.0238(3) Uani 1 1 d . . . . .
C00A C 0.28951(17) 0.20364(15) 0.33186(9) 0.0206(3) Uani 1 1 d . . . . .
C23 C 0.25065(18) 0.30471(16) 0.20695(9) 0.0224(3) Uani 1 1 d . . . . .
C6 C 0.71895(18) 0.37954(15) 0.10245(9) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.86420(17) 0.45408(15) 0.17356(10) 0.0248(3) Uani 1 1 d . . . . .
C4 C 0.87837(16) 0.39668(15) 0.24250(9) 0.0231(3) Uani 1 1 d . . . . .
C18 C 0.55376(18) 0.38265(16) 0.41022(9) 0.0241(3) Uani 1 1 d . . . . .
C20 C 0.12839(18) 0.07620(16) 0.29615(10) 0.0246(3) Uani 1 1 d . . . . .
C2 C 0.56207(19) 0.03866(16) 0.26926(10) 0.0244(3) Uani 1 1 d . . . . .
C21 C 0.03674(17) 0.06625(16) 0.21833(10) 0.0258(3) Uani 1 1 d . . . . .
C22 C 0.09838(18) 0.17989(17) 0.17313(9) 0.0248(3) Uani 1 1 d . . . . .
C16 C 0.43095(18) 0.16721(17) 0.02976(9) 0.0279(3) Uani 1 1 d . . . . .
H16A H 0.417746 0.069626 -0.001530 0.042 Uiso 1 1 calc R U . . .
H16B H 0.439370 0.226379 -0.012081 0.042 Uiso 1 1 calc R U . . .
H16C H 0.333960 0.154683 0.056578 0.042 Uiso 1 1 calc R U . . .
C10 C 0.31977(19) -0.07275(16) 0.13262(10) 0.0311(3) Uani 1 1 d . . . . .
H10A H 0.271979 -0.151804 0.161631 0.047 Uiso 1 1 calc R U . . .
H10B H 0.335801 -0.113992 0.074548 0.047 Uiso 1 1 calc R U . . .
H10C H 0.243544 -0.029749 0.125289 0.047 Uiso 1 1 calc R U . . .
C24 C 0.62994(19) 0.57114(16) 0.31681(11) 0.0311(3) Uani 1 1 d . . . . .
H24A H 0.740658 0.614038 0.354984 0.047 Uiso 1 1 calc R U . . .
H24B H 0.583633 0.641293 0.328586 0.047 Uiso 1 1 calc R U . . .
H24C H 0.639777 0.550847 0.254752 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7044(2) 0.47266(19) 0.48411(10) 0.0330(4) Uani 1 1 d . . . . .
H25A H 0.732472 0.405940 0.509855 0.049 Uiso 1 1 calc R U . . .
H25B H 0.680074 0.536485 0.529649 0.049 Uiso 1 1 calc R U . . .
H25C H 0.799097 0.534302 0.461061 0.049 Uiso 1 1 calc R U . . .
C13 C 1.02799(19) 0.47426(19) 0.31840(11) 0.0363(4) Uani 1 1 d . . . . .
H13A H 0.997624 0.517862 0.370899 0.054 Uiso 1 1 calc R U . . .
H13B H 1.119620 0.552843 0.302451 0.054 Uiso 1 1 calc R U . . .
H13C H 1.063751 0.402366 0.331069 0.054 Uiso 1 1 calc R U . . .
C30 C 0.3129(2) 0.42914(18) 0.16369(10) 0.0329(3) Uani 1 1 d . . . . .
H30A H 0.358943 0.524573 0.208926 0.049 Uiso 1 1 calc R U . . .
H30B H 0.219998 0.419261 0.121330 0.049 Uiso 1 1 calc R U . . .
H30C H 0.400193 0.424533 0.132692 0.049 Uiso 1 1 calc R U . . .
C28 C -0.13421(19) -0.06503(18) 0.17675(12) 0.0364(4) Uani 1 1 d . . . . .
H28A H -0.129328 -0.121726 0.120051 0.055 Uiso 1 1 calc R U . . .
H28B H -0.216440 -0.028950 0.167072 0.055 Uiso 1 1 calc R U . . .
H28C H -0.167073 -0.129039 0.216327 0.055 Uiso 1 1 calc R U . . .
C29 C -0.0100(2) 0.1594(2) 0.08743(10) 0.0338(4) Uani 1 1 d . . . . .
H29A H -0.098197 0.186604 0.100651 0.051 Uiso 1 1 calc R U . . .
H29B H -0.060676 0.055414 0.052403 0.051 Uiso 1 1 calc R U . . .
H29C H 0.058982 0.223021 0.053880 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4151(2) 0.1625(2) 0.47646(10) 0.0363(4) Uani 1 1 d . . . . .
H26A H 0.370102 0.055943 0.448385 0.054 Uiso 1 1 calc R U . . .
H26B H 0.343861 0.178681 0.516121 0.054 Uiso 1 1 calc R U . . .
H26C H 0.528692 0.201254 0.510448 0.054 Uiso 1 1 calc R U . . .
C14 C 1.0017(2) 0.60130(17) 0.16992(13) 0.0382(4) Uani 1 1 d . . . . .
H14A H 1.045943 0.586205 0.116421 0.057 Uiso 1 1 calc R U . . .
H14B H 1.091743 0.641355 0.222118 0.057 Uiso 1 1 calc R U . . .
H14C H 0.956228 0.671387 0.168863 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8343(2) 0.1959(2) 0.38846(10) 0.0359(4) Uani 1 1 d . . . . .
H12A H 0.878734 0.299239 0.423707 0.054 Uiso 1 1 calc R U . . .
H12B H 0.926891 0.176448 0.373507 0.054 Uiso 1 1 calc R U . . .
H12C H 0.772660 0.129404 0.422602 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7139(2) 0.45417(19) 0.03043(12) 0.0376(4) Uani 1 1 d . . . . .
H15A H 0.616192 0.386956 -0.016988 0.056 Uiso 1 1 calc R U . . .
H15B H 0.815859 0.478386 0.006634 0.056 Uiso 1 1 calc R U . . .
H15C H 0.706322 0.545475 0.055005 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0647(2) -0.03773(19) 0.34719(12) 0.0381(4) Uani 1 1 d . . . . .
H27A H 0.123828 -0.098015 0.340250 0.057 Uiso 1 1 calc R U . . .
H27B H -0.055413 -0.101926 0.324505 0.057 Uiso 1 1 calc R U . . .
H27C H 0.084240 0.012860 0.409914 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4930(2) -0.09228(19) 0.30661(12) 0.0378(4) Uani 1 1 d . . . . .
H11A H 0.539698 -0.060116 0.370152 0.057 Uiso 1 1 calc R U . . .
H11B H 0.523199 -0.167767 0.277145 0.057 Uiso 1 1 calc R U . . .
H11C H 0.370960 -0.134281 0.296856 0.057 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
Mn1 C8 2.1683(13) . ?
Mn1 C9 2.1742(13) . ?
Mn1 C1 2.1041(13) . ?
Mn1 C17 2.0970(14) . ?
Mn1 C3 2.0988(14) . ?
Mn1 C008 2.1671(13) . ?
Mn1 C19 2.1002(14) . ?
Mn1 C00A 2.1803(13) . ?
Mn1 C18 2.0907(13) . ?
Mn1 C2 2.0906(14) . ?
C8 C7 1.4302(18) . ?
C8 C9 1.4429(17) . ?
C8 C1 1.4444(17) . ?
C7 C6 1.3822(19) . ?
C7 C16 1.5075(18) . ?
C9 C3 1.4484(19) . ?
C9 C4 1.4328(19) . ?
C1 C2 1.427(2) . ?
C1 C10 1.5064(19) . ?
C17 C008 1.4502(19) . ?
C17 C18 1.432(2) . ?
C17 C24 1.505(2) . ?
C3 C2 1.432(2) . ?
C3 C12 1.5040(19) . ?
C008 C00A 1.4374(19) . ?
C008 C23 1.4326(18) . ?
C19 C00A 1.4446(19) . ?
C19 C18 1.432(2) . ?
C19 C26 1.502(2) . ?
C00A C20 1.4404(19) . ?
C23 C22 1.380(2) . ?
C23 C30 1.507(2) . ?
C6 C5 1.443(2) . ?
C6 C15 1.513(2) . ?
C5 C4 1.368(2) . ?
C5 C14 1.5181(19) . ?
C4 C13 1.5113(19) . ?
C18 C25 1.5016(19) . ?
C20 C21 1.378(2) . ?
C20 C27 1.511(2) . ?
C2 C11 1.504(2) . ?
C21 C22 1.441(2) . ?
C21 C28 1.520(2) . ?
C22 C29 1.5168(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
C8 Mn1 C9 38.81(5) . . ?
C8 Mn1 C00A 135.76(5) . . ?
C9 Mn1 C00A 173.05(5) . . ?
C1 Mn1 C8 39.48(5) . . ?
C1 Mn1 C9 66.27(5) . . ?
C1 Mn1 C008 118.40(5) . . ?
C1 Mn1 C00A 112.13(5) . . ?
C17 Mn1 C8 117.94(5) . . ?
C17 Mn1 C9 111.18(5) . . ?
C17 Mn1 C1 148.24(5) . . ?
C17 Mn1 C3 132.19(6) . . ?
C17 Mn1 C008 39.72(5) . . ?
C17 Mn1 C19 67.59(6) . . ?
C17 Mn1 C00A 66.31(5) . . ?
C3 Mn1 C8 66.33(5) . . ?
C3 Mn1 C9 39.58(5) . . ?
C3 Mn1 C1 67.53(5) . . ?
C3 Mn1 C008 171.64(5) . . ?
C3 Mn1 C19 114.88(5) . . ?
C3 Mn1 C00A 146.93(5) . . ?
C008 Mn1 C8 113.91(5) . . ?
C008 Mn1 C9 135.42(5) . . ?
C008 Mn1 C00A 38.61(5) . . ?
C19 Mn1 C8 172.06(5) . . ?
C19 Mn1 C9 146.68(5) . . ?
C19 Mn1 C1 132.90(6) . . ?
C19 Mn1 C008 66.14(5) . . ?
C19 Mn1 C00A 39.39(5) . . ?
C18 Mn1 C8 147.89(6) . . ?
C18 Mn1 C9 116.89(5) . . ?
C18 Mn1 C1 171.09(6) . . ?
C18 Mn1 C17 39.99(5) . . ?
C18 Mn1 C3 109.12(5) . . ?
C18 Mn1 C008 65.91(5) . . ?
C18 Mn1 C19 39.97(6) . . ?
C18 Mn1 C00A 65.78(5) . . ?
C2 Mn1 C8 65.70(5) . . ?
C2 Mn1 C9 65.81(5) . . ?
C2 Mn1 C1 39.78(5) . . ?
C2 Mn1 C17 170.85(6) . . ?
C2 Mn1 C3 39.99(6) . . ?
C2 Mn1 C008 148.30(6) . . ?
C2 Mn1 C19 109.77(6) . . ?
C2 Mn1 C00A 117.71(5) . . ?
C2 Mn1 C18 132.51(6) . . ?
C7 C8 Mn1 123.18(9) . . ?
C7 C8 C9 120.35(12) . . ?
C7 C8 C1 131.22(12) . . ?
C9 C8 Mn1 70.81(7) . . ?
C9 C8 C1 108.24(11) . . ?
C1 C8 Mn1 67.86(7) . . ?
C8 C7 C16 119.16(12) . . ?
C6 C7 C8 118.22(12) . . ?
C6 C7 C16 122.62(12) . . ?
C8 C9 Mn1 70.37(7) . . ?
C8 C9 C3 107.73(11) . . ?
C3 C9 Mn1 67.40(7) . . ?
C4 C9 Mn1 124.56(10) . . ?
C4 C9 C8 119.96(12) . . ?
C4 C9 C3 132.19(12) . . ?
C8 C1 Mn1 72.66(7) . . ?
C8 C1 C10 128.47(13) . . ?
C2 C1 Mn1 69.60(8) . . ?
C2 C1 C8 107.18(12) . . ?
C2 C1 C10 124.21(13) . . ?
C10 C1 Mn1 126.10(10) . . ?
C008 C17 Mn1 72.75(8) . . ?
C008 C17 C24 128.85(13) . . ?
C18 C17 Mn1 69.77(8) . . ?
C18 C17 C008 107.02(12) . . ?
C18 C17 C24 124.04(13) . . ?
C24 C17 Mn1 125.18(10) . . ?
C9 C3 Mn1 73.02(8) . . ?
C9 C3 C12 129.00(14) . . ?
C2 C3 Mn1 69.70(8) . . ?
C2 C3 C9 107.15(11) . . ?
C2 C3 C12 123.57(14) . . ?
C12 C3 Mn1 127.10(10) . . ?
C17 C008 Mn1 67.53(7) . . ?
C00A C008 Mn1 71.19(8) . . ?
C00A C008 C17 108.27(12) . . ?
C23 C008 Mn1 123.73(10) . . ?
C23 C008 C17 131.45(13) . . ?
C23 C008 C00A 120.14(12) . . ?
C00A C19 Mn1 73.29(8) . . ?
C00A C19 C26 128.70(14) . . ?
C18 C19 Mn1 69.66(8) . . ?
C18 C19 C00A 107.53(12) . . ?
C18 C19 C26 123.42(13) . . ?
C26 C19 Mn1 127.54(11) . . ?
C008 C00A Mn1 70.20(8) . . ?
C008 C00A C19 107.83(12) . . ?
C008 C00A C20 119.99(12) . . ?
C19 C00A Mn1 67.31(7) . . ?
C20 C00A Mn1 125.32(10) . . ?
C20 C00A C19 132.09(13) . . ?
C008 C23 C30 119.15(13) . . ?
C22 C23 C008 118.68(13) . . ?
C22 C23 C30 122.13(13) . . ?
C7 C6 C5 121.04(13) . . ?
C7 C6 C15 121.11(13) . . ?
C5 C6 C15 117.84(13) . . ?
C6 C5 C14 117.32(14) . . ?
C4 C5 C6 122.01(12) . . ?
C4 C5 C14 120.67(14) . . ?
C9 C4 C13 118.83(14) . . ?
C5 C4 C9 118.33(12) . . ?
C5 C4 C13 122.83(13) . . ?
C17 C18 Mn1 70.24(8) . . ?
C17 C18 C19 109.18(12) . . ?
C17 C18 C25 125.43(14) . . ?
C19 C18 Mn1 70.37(8) . . ?
C19 C18 C25 125.26(14) . . ?
C25 C18 Mn1 128.84(10) . . ?
C00A C20 C27 118.64(13) . . ?
C21 C20 C00A 118.42(13) . . ?
C21 C20 C27 122.90(14) . . ?
C1 C2 Mn1 70.62(8) . . ?
C1 C2 C3 109.55(12) . . ?
C1 C2 C11 124.56(14) . . ?
C3 C2 Mn1 70.31(8) . . ?
C3 C2 C11 125.74(14) . . ?
C11 C2 Mn1 128.87(11) . . ?
C20 C21 C22 121.50(13) . . ?
C20 C21 C28 121.33(14) . . ?
C22 C21 C28 117.16(13) . . ?
C23 C22 C21 121.24(13) . . ?
C23 C22 C29 120.72(14) . . ?
C21 C22 C29 118.04(13) . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Mn1 C8 C7 C6 88.92(14) . . . . ?
Mn1 C8 C7 C16 -90.94(14) . . . . ?
Mn1 C8 C9 C3 57.16(9) . . . . ?
Mn1 C8 C9 C4 -119.31(12) . . . . ?
Mn1 C8 C1 C2 -61.39(9) . . . . ?
Mn1 C8 C1 C10 122.70(15) . . . . ?
Mn1 C9 C3 C2 61.71(9) . . . . ?
Mn1 C9 C3 C12 -124.36(16) . . . . ?
Mn1 C9 C4 C5 -86.88(15) . . . . ?
Mn1 C9 C4 C13 93.96(15) . . . . ?
Mn1 C1 C2 C3 -59.74(10) . . . . ?
Mn1 C1 C2 C11 124.44(15) . . . . ?
Mn1 C17 C008 C00A 59.73(9) . . . . ?
Mn1 C17 C008 C23 -115.88(15) . . . . ?
Mn1 C17 C18 C19 -59.81(10) . . . . ?
Mn1 C17 C18 C25 124.20(14) . . . . ?
Mn1 C3 C2 C1 59.93(10) . . . . ?
Mn1 C3 C2 C11 -124.31(15) . . . . ?
Mn1 C008 C00A C19 56.88(9) . . . . ?
Mn1 C008 C00A C20 -120.12(12) . . . . ?
Mn1 C008 C23 C22 86.48(15) . . . . ?
Mn1 C008 C23 C30 -95.86(15) . . . . ?
Mn1 C19 C00A C008 -58.66(9) . . . . ?
Mn1 C19 C00A C20 117.83(15) . . . . ?
Mn1 C19 C18 C17 59.72(10) . . . . ?
Mn1 C19 C18 C25 -124.28(14) . . . . ?
Mn1 C00A C20 C21 -84.44(16) . . . . ?
Mn1 C00A C20 C27 97.73(15) . . . . ?
C8 C7 C6 C5 -2.2(2) . . . . ?
C8 C7 C6 C15 178.88(13) . . . . ?
C8 C9 C3 Mn1 -59.00(9) . . . . ?
C8 C9 C3 C2 2.71(15) . . . . ?
C8 C9 C3 C12 176.64(14) . . . . ?
C8 C9 C4 C5 -1.1(2) . . . . ?
C8 C9 C4 C13 179.74(12) . . . . ?
C8 C1 C2 Mn1 63.39(9) . . . . ?
C8 C1 C2 C3 3.65(16) . . . . ?
C8 C1 C2 C11 -172.17(13) . . . . ?
C7 C8 C9 Mn1 117.89(12) . . . . ?
C7 C8 C9 C3 175.05(12) . . . . ?
C7 C8 C9 C4 -1.43(19) . . . . ?
C7 C8 C1 Mn1 -115.41(15) . . . . ?
C7 C8 C1 C2 -176.80(13) . . . . ?
C7 C8 C1 C10 7.3(2) . . . . ?
C7 C6 C5 C4 -0.3(2) . . . . ?
C7 C6 C5 C14 -179.53(13) . . . . ?
C9 C8 C7 C6 3.06(19) . . . . ?
C9 C8 C7 C16 -176.80(12) . . . . ?
C9 C8 C1 Mn1 59.49(9) . . . . ?
C9 C8 C1 C2 -1.90(15) . . . . ?
C9 C8 C1 C10 -177.81(14) . . . . ?
C9 C3 C2 Mn1 -63.89(9) . . . . ?
C9 C3 C2 C1 -3.96(16) . . . . ?
C9 C3 C2 C11 171.80(13) . . . . ?
C1 C8 C7 C6 177.45(13) . . . . ?
C1 C8 C7 C16 -2.4(2) . . . . ?
C1 C8 C9 Mn1 -57.67(9) . . . . ?
C1 C8 C9 C3 -0.51(15) . . . . ?
C1 C8 C9 C4 -176.98(12) . . . . ?
C17 C008 C00A Mn1 -57.47(9) . . . . ?
C17 C008 C00A C19 -0.60(15) . . . . ?
C17 C008 C00A C20 -177.59(12) . . . . ?
C17 C008 C23 C22 175.14(13) . . . . ?
C17 C008 C23 C30 -7.2(2) . . . . ?
C3 C9 C4 C5 -176.57(14) . . . . ?
C3 C9 C4 C13 4.3(2) . . . . ?
C008 C17 C18 Mn1 63.68(9) . . . . ?
C008 C17 C18 C19 3.87(16) . . . . ?
C008 C17 C18 C25 -172.12(13) . . . . ?
C008 C00A C20 C21 1.5(2) . . . . ?
C008 C00A C20 C27 -176.31(13) . . . . ?
C008 C23 C22 C21 1.3(2) . . . . ?
C008 C23 C22 C29 -179.36(12) . . . . ?
C19 C00A C20 C21 -174.61(14) . . . . ?
C19 C00A C20 C27 7.6(2) . . . . ?
C00A C008 C23 C22 0.0(2) . . . . ?
C00A C008 C23 C30 177.62(13) . . . . ?
C00A C19 C18 Mn1 -63.99(9) . . . . ?
C00A C19 C18 C17 -4.26(16) . . . . ?
C00A C19 C18 C25 171.73(13) . . . . ?
C00A C20 C21 C22 -0.3(2) . . . . ?
C00A C20 C21 C28 179.98(13) . . . . ?
C23 C008 C00A Mn1 118.72(12) . . . . ?
C23 C008 C00A C19 175.60(12) . . . . ?
C23 C008 C00A C20 -1.4(2) . . . . ?
C6 C5 C4 C9 2.0(2) . . . . ?
C6 C5 C4 C13 -178.89(14) . . . . ?
C4 C9 C3 Mn1 116.88(15) . . . . ?
C4 C9 C3 C2 178.59(14) . . . . ?
C4 C9 C3 C12 -7.5(3) . . . . ?
C18 C17 C008 Mn1 -61.72(9) . . . . ?
C18 C17 C008 C00A -1.99(15) . . . . ?
C18 C17 C008 C23 -177.60(14) . . . . ?
C18 C19 C00A Mn1 61.62(9) . . . . ?
C18 C19 C00A C008 2.96(15) . . . . ?
C18 C19 C00A C20 179.45(14) . . . . ?
C20 C21 C22 C23 -1.2(2) . . . . ?
C20 C21 C22 C29 179.47(13) . . . . ?
C16 C7 C6 C5 177.62(13) . . . . ?
C16 C7 C6 C15 -1.3(2) . . . . ?
C10 C1 C2 Mn1 -120.48(14) . . . . ?
C10 C1 C2 C3 179.77(13) . . . . ?
C10 C1 C2 C11 4.0(2) . . . . ?
C24 C17 C008 Mn1 121.63(15) . . . . ?
C24 C17 C008 C00A -178.63(14) . . . . ?
C24 C17 C008 C23 5.8(3) . . . . ?
C24 C17 C18 Mn1 -119.47(14) . . . . ?
C24 C17 C18 C19 -179.28(13) . . . . ?
C24 C17 C18 C25 4.7(2) . . . . ?
C30 C23 C22 C21 -176.27(13) . . . . ?
C30 C23 C22 C29 3.0(2) . . . . ?
C28 C21 C22 C23 178.57(13) . . . . ?
C28 C21 C22 C29 -0.76(19) . . . . ?
C26 C19 C00A Mn1 -125.08(16) . . . . ?
C26 C19 C00A C008 176.27(14) . . . . ?
C26 C19 C00A C20 -7.2(3) . . . . ?
C26 C19 C18 Mn1 122.27(14) . . . . ?
C26 C19 C18 C17 -178.00(13) . . . . ?
C26 C19 C18 C25 -2.0(2) . . . . ?
C14 C5 C4 C9 -178.82(13) . . . . ?
C14 C5 C4 C13 0.3(2) . . . . ?
C12 C3 C2 Mn1 121.77(14) . . . . ?
C12 C3 C2 C1 -178.30(13) . . . . ?
C12 C3 C2 C11 -2.5(2) . . . . ?
C15 C6 C5 C4 178.61(14) . . . . ?
C15 C6 C5 C14 -0.6(2) . . . . ?
C27 C20 C21 C22 177.46(14) . . . . ?
C27 C20 C21 C28 -2.3(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.802
_oxdiff_exptl_absorpt_empirical_full_min 0.677
# start Validation Reply Form
_vrf_PLAT412_IndStar2Mn          
;
PROBLEM: Short Intra XH3 .. XHn     H13B     ..H14B     .       1.78 Ang.  
RESPONSE: XH3, XHn, H13B, H14B are H atoms on adjacent methyl groups on one of the indenyl ligands. 
The steric crowding in the ligand makes these interactions common.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_IndStarH
_database_code_depnum_ccdc_archive 'CCDC 2421030'
loop_
_audit_author_name
_audit_author_address
'Alex Evans'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2025-02-02 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H22'
_chemical_formula_sum            'C16 H22'
_chemical_formula_weight         214.33
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0353(4)
_cell_length_b                   10.9285(4)
_cell_length_c                   9.0453(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.765(3)
_cell_angle_gamma                90
_cell_volume                     1287.95(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11656
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.3090
_cell_measurement_theta_min      5.2030
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_recrystallization_method 
'Crystallised from concentrated pentane solution at room temperature'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.388
_diffrn_reflns_theta_min         5.283
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  27.00   1.00    2.50    --  -41.40  37.00 -30.00   47
  2  ω    -14.00  28.00   1.00    2.50    --  -41.40  37.00 -90.00   42
  3  ω     -4.00  34.00   1.00    2.50    --  -41.40  19.00  30.00   38
  4  ω      0.00  35.00   1.00    2.50    --  -41.40  19.00-120.00   35
  5  ω      0.00  29.00   1.00    2.50    --  -41.40  19.00 120.00   29
  6  ω     45.00  77.00   1.00    2.50    --   41.40-125.00 -90.00   32
  7  ω     27.00  54.00   1.00    2.50    --   41.40-125.00 150.00   27
  8  ω     41.00  98.00   1.00   10.98    --  111.00-125.00-150.00   57
  9  ω    111.00 162.00   1.00   10.98    --  111.00  77.00  60.00   51
 10  ω     44.00  72.00   1.00   10.98    --  111.00 -45.00 -90.00   28
 11  ω     56.00  91.00   1.00   10.98    --  111.00 -61.00-120.00   35
 12  ω    105.00 155.00   1.00   10.98    --  111.00  77.00 -30.00   50
 13  ω     41.00  68.00   1.00   10.98    --  111.00 -45.00  30.00   27
 14  ω     40.00  69.00   1.00   10.98    --  111.00 -45.00 -60.00   29
 15  ω    103.00 130.00   1.00   10.98    --  111.00  77.00-120.00   27
 16  ω     95.00 123.00   1.00   10.98    --  111.00 -77.00-120.00   28
 17  ω     39.00  81.00   1.00   10.98    --  111.00 -77.00-120.00   42
 18  ω    104.00 178.00   1.00   10.98    --  111.00  77.00 -90.00   74
 19  ω    145.00 172.00   1.00   10.98    --  111.00  77.00-120.00   27
 20  ω     42.00  68.00   1.00   10.98    --  111.00 -45.00-180.00   26
 21  ω     40.00  65.00   1.00   10.98    --  111.00 -45.00 150.00   25
 22  ω    112.00 156.00   1.00   10.98    --  111.00  77.00 -60.00   44
 23  ω     47.00  87.00   1.00   10.98    --  111.00-125.00 -90.00   40
 24  ω     -2.00  32.00   1.00    2.50    --  -41.40  19.00-180.00   34
 25  ω     -5.00  37.00   1.00    2.50    --  -41.40  19.00 -90.00   42
 26  ω    -18.00  18.00   1.00    2.50    --   41.40 -77.00 150.00   36
 27  ω     27.00  93.00   1.00    2.50    --   41.40-125.00  90.00   66
 28  ω     25.00  64.00   1.00    2.50    --   41.40 -77.00 150.00   39
 29  ω     33.00  60.00   1.00    2.50    --   41.40-125.00   0.00   27
 30  ω     61.00 112.00   1.00   10.98    --  111.00-125.00 150.00   51
 31  ω     48.00  75.00   1.00   10.98    --  111.00 -61.00 -60.00   27
 32  ω    153.00 178.00   1.00   10.98    --  111.00  45.00 150.00   25
 33  ω     32.00  59.00   1.00   10.98    --  111.00 -94.00-120.00   27
 34  ω    125.00 156.00   1.00   10.98    --  111.00  77.00  90.00   31
 35  ω     76.00 111.00   1.00   10.98    --  111.00-125.00-180.00   35
 36  ω     73.00 112.00   1.00   10.98    --  111.00-125.00 120.00   39
 37  ω    103.00 130.00   1.00   10.98    --  111.00 125.00 -30.00   27
 38  ω     42.00  68.00   1.00   10.98    --  111.00 -45.00 -30.00   26
 39  ω     41.00  66.00   1.00   10.98    --  111.00 -61.00 120.00   25
 40  ω    103.00 154.00   1.00   10.98    --  111.00  77.00  30.00   51
 41  ω     52.00  90.00   1.00   10.98    --  111.00 -61.00   0.00   38
 42  ω     64.00  98.00   1.00   10.98    --  111.00 -94.00 -30.00   34
 43  ω    145.00 172.00   1.00   10.98    --  111.00 125.00 -30.00   27
 44  ω     92.00 119.00   1.00   10.98    --  111.00-134.00 -28.00   27
 45  ω     63.00  90.00   1.00   10.98    --  111.00 -94.00-120.00   27
 46  ω    112.00 152.00   1.00   10.98    --  111.00  45.00  30.00   40
 47  ω    100.00 127.00   1.00   10.98    --  111.00  45.00 150.00   27
 48  ω     70.00 107.00   1.00   10.98    --  111.00 -94.00-180.00   37
 49  ω     63.00 107.00   1.00   10.98    --  111.00-102.00  17.67   44
 50  ω      8.00  33.00   1.00    2.50    --   38.00  73.00 -89.86   25
 51  ω      5.00  30.00   1.00    2.50    --   38.00  83.00 -10.59   25
 52  ω    -56.00 -21.00   1.00    2.50    --  -41.40 -37.00  90.00   35
 53  ω    -81.00 -20.00   1.00    2.50    --  -41.40 -37.00-120.00   61
 54  ω   -112.00 -67.00   1.00    2.50    --  -41.40 -37.00  90.00   45
 55  ω      3.00  36.00   1.00    2.50    --  -41.40  19.00  60.00   33
 56  ω     -2.00  33.00   1.00    2.50    --  -41.40  19.00-150.00   35
 57  ω   -114.00 -86.00   1.00    2.50    --  -41.40 -37.00-120.00   28
 58  ω     10.00  35.00   1.00    2.50    --   41.40  75.00 108.68   25
 59  ω     13.00  40.00   1.00    2.50    --   46.00  82.00 150.44   27
 60  ω     14.00  39.00   1.00    2.50    --   46.00  78.00 -35.80   25
 61  ω     13.00  38.00   1.00    2.50    --   46.00  82.00  52.17   25
 62  ω    101.00 126.00   1.00    2.50    --   54.00  71.00 -99.43   25
 63  ω     24.00  51.00   1.00    2.50    --   54.00  70.00   1.05   27
 64  ω     24.00  51.00   1.00    2.50    --   54.00  71.00 -99.43   27
 65  ω     30.00  57.00   1.00    2.50    --   58.00  63.00 150.02   27
 66  ω     29.00  56.00   1.00    2.50    --   58.00  70.00  85.37   27
 67  ω     88.00 115.00   1.00    2.50    --   58.00  63.00 150.02   27
 68  ω     34.00  61.00   1.00    2.50    --   62.00  69.00  29.09   27
 69  ω     37.00  64.00   1.00    2.50    --   66.00  70.00 -83.58   27
 70  ω     40.00  67.00   1.00    2.50    --   66.00  68.00-109.78   27
 71  ω     36.00  63.00   1.00    2.50    --   66.00  70.00 -50.84   27
 72  ω     40.00  66.00   1.00    2.50    --   70.00  71.00 173.65   26
 73  ω     41.00  68.00   1.00    2.50    --   70.00  71.00 -24.18   27
 74  ω     46.00  71.00   1.00    2.50    --   74.00  68.00 138.99   25
 75  ω     44.00  73.00   1.00    2.50    --   74.00  71.00-159.02   29
 76  ω     44.00  71.00   1.00    2.50    --   74.00  71.00  20.87   27
 77  ω     46.00  72.00   1.00    2.50    --   74.00  69.00-109.87   26
 78  ω     49.00  76.00   1.00   10.98    --   78.00  71.00  59.86   27
 79  ω     56.00  83.00   1.00   10.98    --   82.00  64.00 -40.63   27
 80  ω     54.00  79.00   1.00   10.98    --   82.00  69.00  23.96   25
 81  ω     53.00  80.00   1.00   10.98    --   82.00  71.00 -76.88   27
 82  ω     54.00  79.00   1.00   10.98    --   82.00  66.00 163.09   25
 83  ω     53.00  79.00   1.00   10.98    --   82.00  68.00  78.24   26
 84  ω     59.00  84.00   1.00   10.98    --   86.00  64.00 -20.31   25
 85  ω     59.00  84.00   1.00   10.98    --   86.00  64.00  90.57   25
 86  ω     61.00  88.00   1.00   10.98    --   90.00  67.00  38.56   27
 87  ω     61.00  88.00   1.00   10.98    --   90.00  66.00 122.04   27
 88  ω     67.00  92.00   1.00   10.98    --   94.00  63.00  99.62   25
 89  ω     74.00 110.00   1.00   10.98    --   98.00  49.00 -72.07   36
 90  ω     69.00  96.00   1.00   10.98    --   98.00  69.00  -9.11   27
 91  ω     68.00 100.00   1.00   10.98    --   98.00  70.00-138.31   32
 92  ω     73.00  98.00   1.00   10.98    --  102.00  71.00-159.46   25
 93  ω     73.00  99.00   1.00   10.98    --  102.00  68.00  50.89   26
 94  ω     88.00 113.00   1.00   10.98    --  111.00  45.00-180.00   25
 95  ω     43.00  68.00   1.00   10.98    --  111.00-125.00  90.00   25
 96  ω    128.00 172.00   1.00   10.98    --  111.00  61.00 120.00   44
 97  ω    130.00 157.00   1.00   10.98    --  111.00  61.00 -90.00   27
 98  ω     83.00 110.00   1.00   10.98    --  111.00  61.00 -90.00   27
 99  ω     84.00 131.00   1.00   10.98    --  111.00  61.00   0.00   47
100  ω     85.00 170.00   1.00   10.98    --  111.00  61.00-150.00   85
101  ω    150.00 177.00   1.00   10.98    --  111.00  61.00  60.00   27
102  ω     84.00 123.00   1.00   10.98    --  111.00  61.00  60.00   39
103  ω     84.00 113.00   1.00   10.98    --  111.00  61.00 120.00   29
104  ω    140.00 167.00   1.00   10.98    --  111.00  71.00 -73.07   27
105  ω     84.00 111.00   1.00   10.98    --  111.00  61.00 -30.00   27
106  ω    132.00 167.00   1.00   10.98    --  111.00  61.00-120.00   35
107  ω     81.00 129.00   1.00   10.98    --  111.00  71.00 -73.07   48
108  ω     83.00 121.00   1.00   10.98    --  111.00  61.00-120.00   38
109  ω    118.00 149.00   1.00   10.98    --  111.00  61.00 150.00   31
110  ω     84.00 109.00   1.00   10.98    --  111.00  61.00 150.00   25
111  ω    153.00 178.00   1.00   10.98    --  111.00  61.00  90.00   25
112  ω     91.00 139.00   1.00   10.98    --  111.00  61.00  90.00   48
113  ω    151.00 178.00   1.00   10.98    --  111.00  61.00  30.00   27
114  ω     83.00 110.00   1.00   10.98    --  111.00  61.00  30.00   27
115  ω     84.00 166.00   1.00   10.98    --  111.00  61.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4125
_reflns_number_total             5161
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.086
_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)+(0.0949P)²+0.0222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1431
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5431(16)
 0.4569(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Idealised Me refined as rotating group:
 C00C(H00A,H00B,H00C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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
C00C C 0.37968(13) 0.48532(16) 0.31229(18) 0.0403(4) Uani 1 1 d . . . . .
H00A H 0.437955 0.452429 0.370663 0.060 Uiso 1 1 calc R U . . .
H00B H 0.403661 0.550321 0.247183 0.060 Uiso 1 1 calc R U . . .
H00C H 0.348271 0.419774 0.252414 0.060 Uiso 1 1 calc R U . . .
C1 C 0.35547(11) 0.76274(14) 0.36856(16) 0.0311(3) Uani 1 1 d . . . . .
H1 H 0.351737 0.758669 0.258082 0.037 Uiso 1 1 calc R U . . .
C2 C 0.30235(12) 0.87659(15) 0.41996(16) 0.0330(3) Uani 1 1 d . . . . .
C3 C 0.22183(11) 0.84943(14) 0.50457(15) 0.0306(3) Uani 1 1 d . . . . .
C4 C 0.14417(10) 0.63853(14) 0.58853(14) 0.0299(3) Uani 1 1 d . . . . .
C5 C 0.15753(11) 0.51081(14) 0.57894(15) 0.0313(3) Uani 1 1 d . . . . .
C6 C 0.23445(11) 0.45997(14) 0.49216(16) 0.0318(3) Uani 1 1 d . . . . .
C7 C 0.30122(11) 0.53692(14) 0.41504(15) 0.0303(3) Uani 1 1 d . . . . .
C8 C 0.29081(10) 0.66203(13) 0.43204(14) 0.0277(3) Uani 1 1 d . . . . .
C9 C 0.21264(10) 0.71427(13) 0.51560(14) 0.0271(3) Uani 1 1 d . . . . .
C10 C 0.46831(11) 0.75812(18) 0.42332(19) 0.0396(4) Uani 1 1 d . . . . .
H10A H 0.505150 0.828820 0.384622 0.059 Uiso 1 1 calc R U . . .
H10B H 0.500058 0.682549 0.388544 0.059 Uiso 1 1 calc R U . . .
H10C H 0.471604 0.760063 0.531682 0.059 Uiso 1 1 calc R U . . .
C11 C 0.34108(14) 0.99936(16) 0.3765(2) 0.0433(4) Uani 1 1 d . . . . .
H11A H 0.294447 1.062769 0.411250 0.065 Uiso 1 1 calc R U . . .
H11B H 0.344581 1.003743 0.268556 0.065 Uiso 1 1 calc R U . . .
H11C H 0.409695 1.012276 0.421110 0.065 Uiso 1 1 calc R U . . .
C12 C 0.15322(13) 0.94194(16) 0.57463(18) 0.0403(4) Uani 1 1 d . . . . .
H12A H 0.082960 0.932275 0.534635 0.061 Uiso 1 1 calc R U . . .
H12B H 0.177802 1.024584 0.553027 0.061 Uiso 1 1 calc R U . . .
H12C H 0.154151 0.929292 0.681926 0.061 Uiso 1 1 calc R U . . .
C13 C 0.05729(12) 0.69019(18) 0.67718(18) 0.0401(4) Uani 1 1 d . . . . .
H13A H 0.081534 0.704418 0.779367 0.060 Uiso 1 1 calc R U . . .
H13B H 0.000170 0.631856 0.676353 0.060 Uiso 1 1 calc R U . . .
H13C H 0.034017 0.767664 0.633110 0.060 Uiso 1 1 calc R U . . .
C14 C 0.08764(13) 0.42813(17) 0.66446(19) 0.0420(4) Uani 1 1 d . . . . .
H14A H 0.017455 0.434359 0.623135 0.063 Uiso 1 1 calc R U . . .
H14B H 0.088772 0.453137 0.768549 0.063 Uiso 1 1 calc R U . . .
H14C H 0.111425 0.343346 0.657119 0.063 Uiso 1 1 calc R U . . .
C15 C 0.24644(13) 0.32260(16) 0.4818(2) 0.0457(4) Uani 1 1 d . . . . .
H15A H 0.252952 0.287896 0.581574 0.069 Uiso 1 1 calc R U . . .
H15B H 0.308064 0.303243 0.426996 0.069 Uiso 1 1 calc R U . . .
H15C H 0.186082 0.287644 0.430200 0.069 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
C00C H00A 0.9800 . ?
C00C H00B 0.9800 . ?
C00C H00C 0.9800 . ?
C00C C7 1.512(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.505(2) . ?
C1 C8 1.510(2) . ?
C1 C10 1.538(2) . ?
C2 C3 1.351(2) . ?
C2 C11 1.491(2) . ?
C3 C9 1.486(2) . ?
C3 C12 1.503(2) . ?
C4 C5 1.410(2) . ?
C4 C9 1.398(2) . ?
C4 C13 1.5167(19) . ?
C5 C6 1.407(2) . ?
C5 C14 1.513(2) . ?
C6 C7 1.410(2) . ?
C6 C15 1.513(2) . ?
C7 C8 1.383(2) . ?
C8 C9 1.4082(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
H00A C00C H00B 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
C7 C00C H00A 109.5 . . ?
C7 C00C H00B 109.5 . . ?
C7 C00C H00C 109.5 . . ?
C2 C1 H1 109.7 . . ?
C2 C1 C8 102.57(12) . . ?
C2 C1 C10 111.85(13) . . ?
C8 C1 H1 109.7 . . ?
C8 C1 C10 113.14(12) . . ?
C10 C1 H1 109.7 . . ?
C3 C2 C1 111.50(13) . . ?
C3 C2 C11 128.51(16) . . ?
C11 C2 C1 120.00(14) . . ?
C2 C3 C9 108.80(13) . . ?
C2 C3 C12 125.03(15) . . ?
C9 C3 C12 126.17(14) . . ?
C5 C4 C13 119.79(14) . . ?
C9 C4 C5 118.39(13) . . ?
C9 C4 C13 121.82(14) . . ?
C4 C5 C14 118.85(14) . . ?
C6 C5 C4 121.13(13) . . ?
C6 C5 C14 120.02(14) . . ?
C5 C6 C7 120.12(14) . . ?
C5 C6 C15 120.22(14) . . ?
C7 C6 C15 119.66(14) . . ?
C6 C7 C00C 121.40(14) . . ?
C8 C7 C00C 120.51(14) . . ?
C8 C7 C6 118.06(13) . . ?
C7 C8 C1 128.34(13) . . ?
C7 C8 C9 122.38(13) . . ?
C9 C8 C1 109.28(12) . . ?
C4 C9 C3 132.43(13) . . ?
C4 C9 C8 119.76(13) . . ?
C8 C9 C3 107.81(12) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C00C C7 C8 C1 -5.5(2) . . . . ?
C00C C7 C8 C9 173.97(13) . . . . ?
C1 C2 C3 C9 -0.90(16) . . . . ?
C1 C2 C3 C12 179.38(13) . . . . ?
C1 C8 C9 C3 1.97(14) . . . . ?
C1 C8 C9 C4 -178.46(12) . . . . ?
C2 C1 C8 C7 177.15(13) . . . . ?
C2 C1 C8 C9 -2.38(14) . . . . ?
C2 C3 C9 C4 179.82(14) . . . . ?
C2 C3 C9 C8 -0.69(15) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C4 C5 C6 C15 -179.16(13) . . . . ?
C5 C4 C9 C3 -178.93(13) . . . . ?
C5 C4 C9 C8 1.63(19) . . . . ?
C5 C6 C7 C00C -175.58(13) . . . . ?
C5 C6 C7 C8 2.30(19) . . . . ?
C6 C7 C8 C1 176.60(13) . . . . ?
C6 C7 C8 C9 -3.93(19) . . . . ?
C7 C8 C9 C3 -177.59(12) . . . . ?
C7 C8 C9 C4 2.0(2) . . . . ?
C8 C1 C2 C3 2.00(15) . . . . ?
C8 C1 C2 C11 -178.30(12) . . . . ?
C9 C4 C5 C6 -3.20(19) . . . . ?
C9 C4 C5 C14 176.58(13) . . . . ?
C10 C1 C2 C3 -119.55(14) . . . . ?
C10 C1 C2 C11 60.16(18) . . . . ?
C10 C1 C8 C7 -62.19(19) . . . . ?
C10 C1 C8 C9 118.28(14) . . . . ?
C11 C2 C3 C9 179.42(14) . . . . ?
C11 C2 C3 C12 -0.3(2) . . . . ?
C12 C3 C9 C4 -0.5(2) . . . . ?
C12 C3 C9 C8 179.03(13) . . . . ?
C13 C4 C5 C6 177.09(13) . . . . ?
C13 C4 C5 C14 -3.13(19) . . . . ?
C13 C4 C9 C3 0.8(2) . . . . ?
C13 C4 C9 C8 -178.66(12) . . . . ?
C14 C5 C6 C7 -178.54(13) . . . . ?
C14 C5 C6 C15 1.1(2) . . . . ?
C15 C6 C7 C00C 4.8(2) . . . . ?
C15 C6 C7 C8 -177.31(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5431(16)
2 0.4569(16)

_twin_special_details            
;
Component 2 rotated by 179.9221° 
around [-0.04 -0.00 1.00] (reciprocal) or [-0.00 -0.00 1.00] (direct)
;
