# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ga_vv34_5
_database_code_depnum_ccdc_archive 'CCDC 1961879'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-09

_audit_block_code                ga_vv34
_audit_block_refno               3180
_audit_block_usercomment         'VVPE6, needle, red'


_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H41 Mg N3 O3 Si, 0.5(C4 H10 O)'
_chemical_formula_sum            'C38 H46 Mg N3 O3.50 Si'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         653.18
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_diffrn_ambient_temperature      120(1)
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'
Mg Mg 0.1719 0.1771 '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'

_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.
;

_cell_length_a                   9.7605(2)
_cell_length_b                   10.6398(3)
_cell_length_c                   17.7151(4)
_cell_angle_alpha                94.6517(18)
_cell_angle_beta                 98.1677(18)
_cell_angle_gamma                90.4055(18)
_cell_volume                     1814.72(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21132
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.0130
_cell_measurement_theta_min      4.1640
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             698
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -11 0.0367
0 1 11 0.0227
5 1 4 0.0705
-5 1 8 0.0963
5 -1 -8 0.0963
0 -6 7 0.0408
0 6 -7 0.0408
1 3 9 0.0387
-3 0 -8 0.0746
-4 6 1 0.0845
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.059
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
-0.0073 -0.9959 -11.0016 0.9833 0.1125 -0.0749
0.0073 0.9959 11.0016 -0.9833 -0.1125 0.0749
5.0043 0.9590 4.3986 -0.4815 -0.7255 -0.3876
-4.9997 1.0367 7.6031 -0.6042 0.5226 0.5734
4.9997 -1.0367 -7.6031 0.6042 -0.5226 -0.5734
0.0294 -6.0034 7.0018 -0.5305 0.5144 -0.7122
-0.0294 6.0034 -7.0018 0.5305 -0.5144 0.7122
0.9991 2.9889 9.4808 -0.8941 -0.4112 0.2121
-3.0107 0.0269 -8.4401 0.7912 0.3951 0.3221
-4.0241 6.0319 1.0811 -0.1176 -0.0301 1.0721

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60236
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.715
_diffrn_reflns_theta_min         4.170
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9241
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   1.00    4.00    --    0.00 -57.00 150.00   25
  2  ω    -21.00  69.00   1.00    4.00    --    0.00  57.00 -90.00   90
  3  ω    -68.00 -40.00   1.00    4.00    --    0.00 -57.00  60.00   28
  4  ω    -14.00  34.00   1.00    4.00    --    0.00  57.00-150.00   48
  5  ω    -14.00  52.00   1.00    4.00    --    0.00  77.00   0.00   66
  6  ω    -63.00 -20.00   1.00    4.00    --    0.00 138.00  32.00   43
  7  ω     36.00  63.00   1.00    4.00    --    0.00  57.00-150.00   27
  8  ω    -26.00  13.00   1.00    4.00    --    0.00 -57.00  60.00   39
  9  ω    -40.00   4.00   1.00    4.00    --   12.00 116.00  36.97   44
 10  ω    -31.00  -6.00   1.00    8.00    --   28.00 126.00  66.54   25
 11  ω    -21.00   4.00   1.00    8.00    --   32.00 117.00 -45.16   25
 12  ω     -9.00  16.00   1.00    8.00    --   36.00 101.00 146.79   25
 13  ω      0.00  25.00   1.00    8.00    --   40.00  93.00-107.96   25
 14  ω     -2.00  23.00   1.00    8.00    --   40.00  96.00  19.02   25
 15  ω      6.00  31.00   1.00    8.00    --   44.00  89.00 -62.27   25
 16  ω      5.00  30.00   1.00    8.00    --   44.00  90.00 131.84   25
 17  ω      5.00  30.00   1.00    8.00    --   44.00  90.00 -32.75   25
 18  ω     13.00  38.00   1.00    8.00    --   48.00  83.00-117.99   25
 19  ω     13.00  38.00   1.00    8.00    --   48.00  83.00-165.89   25
 20  ω     13.00  38.00   1.00    8.00    --   48.00  83.00  24.58   25
 21  ω     18.00  43.00   1.00    8.00    --   52.00  81.00 137.69   25
 22  ω     18.00  43.00   1.00    8.00    --   52.00  82.00 -42.69   25
 23  ω     19.00  44.00   1.00    8.00    --   52.00  80.00 170.25   25
 24  ω     18.00  43.00   1.00    8.00    --   52.00  82.00 -59.09   25
 25  ω     18.00  43.00   1.00    8.00    --   52.00  81.00 -97.41   25
 26  ω     21.00  48.00   1.00    8.00    --   52.00  76.00-154.27   27
 27  ω     18.00  43.00   1.00    8.00    --   52.00  81.00 -27.16   25
 28  ω     19.00  44.00   1.00    8.00    --   52.00  80.00 -14.24   25
 29  ω     19.00  44.00   1.00    8.00    --   52.00  80.00 150.51   25
 30  ω     18.00  43.00   1.00    8.00    --   52.00  81.00 -73.89   25
 31  ω     18.00  43.00   1.00    8.00    --   52.00  81.00  61.32   25
 32  ω    -14.00  75.00   1.00    8.00    --   54.00 -57.00  30.00   89
 33  ω      2.00  98.00   1.00    8.00    --   54.00 -99.00   0.00   96
 34  ω     23.00  98.00   1.00    8.00    --   54.00-125.00-150.00   75
 35  ω     22.00  49.00   1.00    8.00    --   54.00  77.00-180.00   27
 36  ω    -15.00  75.00   1.00    8.00    --   54.00 -57.00-150.00   90
 37  ω     26.00  73.00   1.00    8.00    --   56.00  76.00   1.28   47
 38  ω     83.00 113.00   1.00    8.00    --   56.00  76.00   1.28   30
 39  ω     24.00  51.00   1.00    8.00    --   56.00  77.00  76.59   27
 40  ω     24.00  51.00   1.00    8.00    --   56.00  77.00-172.93   27
 41  ω     25.00  52.00   1.00    8.00    --   56.00  77.00-134.15   27
 42  ω     30.00  57.00   1.00    8.00    --   60.00  75.00 149.46   27
 43  ω     29.00  54.00   1.00    8.00    --   60.00  77.00-159.37   25
 44  ω     99.00 126.00   1.00    8.00    --   60.00  77.00 -81.87   27
 45  ω     32.00  59.00   1.00    8.00    --   60.00  76.00 -51.97   27
 46  ω     28.00  55.00   1.00    8.00    --   60.00  77.00 -81.87   27
 47  ω     30.00  59.00   1.00    8.00    --   60.00  76.00 133.89   29
 48  ω     29.00  56.00   1.00    8.00    --   60.00  77.00 -26.99   27
 49  ω     31.00  58.00   1.00    8.00    --   60.00  74.00 -94.77   27
 50  ω     33.00  60.00   1.00    8.00    --   60.00  71.00   7.94   27
 51  ω     29.00  57.00   1.00    8.00    --   60.00  77.00  24.77   28
 52  ω     34.00  61.00   1.00    8.00    --   60.00  73.00  56.22   27
 53  ω     30.00  55.00   1.00    8.00    --   60.00  76.00 125.26   25
 54  ω     30.00  57.00   1.00    8.00    --   60.00  74.00-121.22   27
 55  ω     28.00  54.00   1.00    8.00    --   60.00  77.00 109.25   26
 56  ω     39.00  66.00   1.00    8.00    --   60.00  75.00 164.59   27
 57  ω     28.00 106.00   1.00    8.00    --   60.00  77.00 -35.03   78
 58  ω     28.00  55.00   1.00    8.00    --   60.00  77.00  92.83   27
 59  ω     38.00  65.00   1.00    8.00    --   64.00  70.00  76.17   27
 60  ω     32.00  58.00   1.00    8.00    --   64.00  77.00-126.25   26
 61  ω     33.00  60.00   1.00    8.00    --   64.00  75.00 -71.22   27
 62  ω     83.00 111.00   1.00    8.00    --   68.00  76.00  49.00   28
 63  ω     47.00  83.00   1.00    8.00    --   68.00  65.00-134.54   36
 64  ω     97.00 126.00   1.00    8.00    --   68.00  77.00  97.57   29
 65  ω     36.00  63.00   1.00    8.00    --   68.00  77.00  97.57   27
 66  ω     48.00  75.00   1.00    8.00    --   68.00  66.00 -75.18   27
 67  ω     39.00  66.00   1.00    8.00    --   68.00  76.00  49.00   27
 68  ω     36.00  63.00   1.00    8.00    --   68.00  77.00 177.27   27
 69  ω     44.00 121.00   1.00    8.00    --   68.00  62.00   1.80   77
 70  ω     39.00  66.00   1.00    8.00    --   68.00  75.00  40.41   27
 71  ω     37.00  64.00   1.00    8.00    --   68.00  76.00  22.33   27
 72  ω     40.00  67.00   1.00    8.00    --   68.00  70.00 -99.51   27
 73  ω     96.00 126.00   1.00    8.00    --   68.00  71.00 148.59   30
 74  ω     42.00  86.00   1.00    8.00    --   68.00  71.00 148.59   44
 75  ω     41.00 126.00   1.00    8.00    --   72.00  75.00 -40.96   85
 76  ω     45.00  71.00   1.00    8.00    --   72.00  69.00 -68.10   26
 77  ω     51.00 141.00   1.00    8.00    --   72.00  54.00-113.39   90
 78  ω     47.00  72.00   1.00    8.00    --   72.00  67.00  64.63   25
 79  ω     80.00 108.00   1.00    8.00    --   72.00  73.00 145.14   28
 80  ω     44.00  75.00   1.00    8.00    --   72.00  73.00 145.14   31
 81  ω     48.00  73.00   1.00    8.00    --   72.00  67.00  78.59   25
 82  ω     46.00  71.00   1.00    8.00    --   76.00  76.00  16.80   25
 83  ω     54.00  79.00   1.00    8.00    --   76.00  66.00-154.74   25
 84  ω     47.00 145.00   1.00    8.00    --   76.00  73.00 158.76   98
 85  ω     58.00  97.00   1.00    8.00    --   80.00  59.00  87.03   39
 86  ω     53.00  84.00   1.00    8.00    --   80.00  70.00   6.71   31
 87  ω     53.00  97.00   1.00    8.00    --   80.00  68.00  52.86   44
 88  ω     49.00  75.00   1.00    8.00    --   80.00  75.00 -67.56   26
 89  ω     50.00 118.00   1.00    8.00    --   80.00  75.00 114.48   68
 90  ω     52.00  83.00   1.00    8.00    --   80.00  71.00 134.45   31
 91  ω     49.00  75.00   1.00    8.00    --   80.00  76.00 104.08   26
 92  ω     50.00  77.00   1.00    8.00    --   80.00  77.00-121.55   27
 93  ω     51.00 121.00   1.00    8.00    --   80.00  73.00 -35.59   70
 94  ω     50.00  75.00   1.00    8.00    --   80.00  75.00 -16.35   25
 95  ω     50.00  76.00   1.00    8.00    --   80.00  74.00-136.91   26
 96  ω     72.00 125.00   1.00   16.00    --   84.00  52.00 128.00   53
 97  ω     53.00  83.00   1.00   16.00    --   84.00  76.00 143.22   30
 98  ω     52.00  78.00   1.00   16.00    --   84.00  77.00  77.03   26
 99  ω     54.00  79.00   1.00   16.00    --   84.00  75.00 -83.00   25
100  ω     52.00  80.00   1.00   16.00    --   84.00  77.00 178.09   28
101  ω     67.00 121.00   1.00   16.00    --   88.00  59.00   2.68   54
102  ω     60.00  85.00   1.00   16.00    --   88.00  73.00 -95.40   25
103  ω     56.00  86.00   1.00   16.00    --   88.00  77.00  14.68   30
104  ω     57.00  85.00   1.00   16.00    --   88.00  77.00 160.47   28
105  ω     69.00 135.00   1.00   16.00    --   88.00  59.00 -63.50   66
106  ω     63.00 149.00   1.00   16.00    --   92.00  73.00 -47.32   86
107  ω     70.00  95.00   1.00   16.00    --   92.00  52.00-131.11   25
108  ω     63.00 103.00   1.00   16.00    --   92.00  73.00 127.41   40
109  ω     61.00  88.00   1.00   16.00    --   92.00  76.00 148.12   27
110  ω     61.00 148.00   1.00   16.00    --   92.00  76.00  76.60   87
111  ω     72.00 127.00   1.00   16.00    --   92.00  65.00 -29.79   55
112  ω     73.00 127.00   1.00   16.00    --   96.00  50.00-171.62   54
113  ω     75.00 102.00   1.00   16.00    --   96.00  65.00  14.21   27
114  ω     72.00 115.00   1.00   16.00    --  100.00  70.00 130.36   43
115  ω     73.00 173.00   1.00   16.00    --  104.00  75.00-116.40  100
116  ω     83.00 176.00   1.00   16.00    --  108.00  64.00  90.00   93
117  ω     83.00 120.00   1.00   16.00    --  108.00  64.00  30.00   37
118  ω     83.00 139.00   1.00   16.00    --  108.00  64.00 150.00   56
119  ω     51.00 112.00   1.00   16.00    --  108.00-111.00 150.00   61
120  ω     79.00 106.00   1.00   16.00    --  108.00  77.00  60.00   27
121  ω     77.00 102.00   1.00   16.00    --  108.00  77.00 -30.00   25
122  ω     76.00 103.00   1.00   16.00    --  108.00  77.00 120.00   27
123  ω     77.00 102.00   1.00   16.00    --  108.00  77.00 -60.00   25
124  ω     36.00 108.00   1.00   16.00    --  108.00 -92.00 -60.00   72
125  ω    105.00 148.00   1.00   16.00    --  108.00  77.00 -90.00   43
126  ω     76.00 103.00   1.00   16.00    --  108.00  77.00 -90.00   27
127  ω    116.00 178.00   1.00   16.00    --  108.00  77.00-180.00   62
128  ω     76.00 102.00   1.00   16.00    --  108.00  77.00-180.00   26
129  ω     76.00 176.00   1.00   16.00    --  108.00  77.00-150.00  100
130  ω     36.00 112.00   1.00   16.00    --  108.00-111.00-150.00   76
131  ω     86.00 112.00   1.00   16.00    --  108.00-111.00  30.00   26
132  ω     40.00  74.00   1.00   16.00    --  108.00-111.00  30.00   34
133  ω    106.00 177.00   1.00   16.00    --  108.00  77.00  30.00   71
134  ω     76.00 103.00   1.00   16.00    --  108.00  77.00  30.00   27
135  ω     76.00 102.00   1.00   16.00    --  108.00  77.00  90.00   26
136  ω     76.00 102.00   1.00   16.00    --  108.00  77.00   0.00   26
137  ω     84.00 176.00   1.00   16.00    --  108.00  64.00 -30.00   92
138  ω    126.00 167.00   1.00   16.00    --  108.00  64.00  60.00   41
139  ω     84.00 122.00   1.00   16.00    --  108.00  64.00  60.00   38
140  ω     50.00  77.00   1.00   16.00    --  108.00 -92.00  90.00   27
141  ω    141.00 175.00   1.00   16.00    --  108.00 111.00  90.00   34
142  ω    103.00 176.00   1.00   16.00    --  108.00 111.00 -90.00   73
143  ω     83.00 110.00   1.00   16.00    --  108.00  38.00  60.00   27
144  ω    121.00 148.00   1.00   16.00    --  108.00 111.00-150.00   27
145  ω     36.00 107.00   1.00   16.00    --  108.00 -92.00  30.00   71
146  ω     47.00  74.00   1.00   16.00    --  108.00 -92.00-150.00   27
147  ω     36.00 103.00   1.00   16.00    --  108.00 -92.00-120.00   67
148  ω    136.00 163.00   1.00   16.00    --  108.00  64.00 -60.00   27
149  ω     84.00 132.00   1.00   16.00    --  108.00  64.00 -60.00   48
150  ω     84.00 113.00   1.00   16.00    --  108.00  63.00-154.41   29
151  ω     83.00 167.00   1.00   16.00    --  108.00  64.00   0.00   84
152  ω     84.00 109.00   1.00   16.00    --  108.00  64.00-150.00   25
153  ω     78.00 155.00   1.00   16.00    --  108.00  76.00 159.01   77
154  ω     77.00 104.00   1.00   16.00    --  108.00  77.00 150.00   27
155  ω     83.00 175.00   1.00   16.00    --  108.00  64.00 120.00   92
156  ω     83.00 110.00   1.00   16.00    --  108.00  64.00 -90.00   27
157  ω     83.00 133.00   1.00   16.00    --  108.00  64.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0160555000
_diffrn_orient_matrix_UB_12      -0.0144257000
_diffrn_orient_matrix_UB_13      -0.0880651000
_diffrn_orient_matrix_UB_21      -0.1261192000
_diffrn_orient_matrix_UB_22      -0.0887564000
_diffrn_orient_matrix_UB_23      -0.0021034000
_diffrn_orient_matrix_UB_31      -0.0962835000
_diffrn_orient_matrix_UB_32      0.1141290000
_diffrn_orient_matrix_UB_33      -0.0034572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                15882
_reflns_number_total             18074
_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
 2-component twin. 
 hkl data include singles and
 composites from both components (see *_oxdiff_twin_*).
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-17); encifer 1.5.2 (CCDC, 2016)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.028(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         18074
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.013
_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)+(0.0690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6605(8)
 0.3395(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C35-C34A \\sim C35-C34B
 with sigma of 0.02
 C33-C34A \\sim C33-C34B
 with sigma of 0.02
 C36-C34A \\sim C36-C34B
 with sigma of 0.04
 O3-C34A \\sim O3-C34B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34A \\sim C34B \\sim C35 \\sim C36 \\sim C51 \\sim C52 \\sim C53 \\sim
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim
C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim
C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim
C86 \\sim C91 \\sim C92 \\sim C93 \\sim C94: within 1A with sigma of 0.01 and
sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C33, C34A, C34B, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(H35C)=Sof(H35D)=1-FVAR(1)
 Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H35A)=Sof(H35B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C51(H51), C66(H66)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C29(H29A,H29B), C33(H33A,H33B), C33(H33C,H33D),
 C34A(H34A,H34B), C34B(H34C,H34D), C35(H35A,H35B), C35(H35C,H35D), C36(H36A,
 H36B), C52(H52A,H52B), C65(H65A,H65B), C79(H79A,H79B), C83(H83A,H83B),
 C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C91(H91A,H91B), C93(H93A,H93B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C54(H54), C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77),
  C78(H78)
7.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C92(H92A,H92B,H92C), C94(H94A,
 H94B,H94C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Si1 Si 0.52146(14) 0.72749(12) 0.21391(7) 0.0363(3) Uani 1 1 d . . . . .
Mg1 Mg 0.75550(14) 0.52800(12) 0.29951(7) 0.0223(3) Uani 1 1 d . . . . .
O1 O 0.8110(3) 0.6356(3) 0.54736(14) 0.0276(7) Uani 1 1 d . . . . .
O2 O 0.5934(4) 0.2757(3) 0.10322(16) 0.0355(8) Uani 1 1 d . . . . .
O3 O 0.9676(3) 0.4785(3) 0.31352(15) 0.0307(7) Uani 1 1 d D . . . .
N1 N 0.8102(4) 0.6095(3) 0.41920(17) 0.0217(7) Uani 1 1 d . . . . .
N2 N 0.6256(4) 0.3986(3) 0.34532(17) 0.0201(7) Uani 1 1 d . . . . .
N3 N 0.7271(4) 0.3932(4) 0.19773(18) 0.0312(9) Uani 1 1 d . . . . .
C1 C 0.9168(4) 0.7109(4) 0.4471(2) 0.0224(8) Uani 1 1 d . U . . .
H1 H 1.007996 0.683217 0.432658 0.027 Uiso 1 1 calc R . . . .
C2 C 0.9249(5) 0.7164(5) 0.5350(2) 0.0259(10) Uani 1 1 d . U . . .
H2A H 1.014564 0.684485 0.558691 0.031 Uiso 1 1 calc R . . . .
H2B H 0.913729 0.803773 0.556713 0.031 Uiso 1 1 calc R . . . .
C3 C 0.7613(4) 0.5751(4) 0.4782(2) 0.0211(8) Uani 1 1 d . U . . .
C4 C 0.6611(4) 0.4783(4) 0.4809(2) 0.0221(8) Uani 1 1 d . U . . .
H4 H 0.632326 0.468257 0.529151 0.027 Uiso 1 1 calc R . . . .
C5 C 0.6027(4) 0.3986(4) 0.4204(2) 0.0228(9) Uani 1 1 d . U . . .
C6 C 0.5064(4) 0.2960(4) 0.4282(2) 0.0233(8) Uani 1 1 d . U . . .
C7 C 0.4582(5) 0.2529(4) 0.4922(2) 0.0289(9) Uani 1 1 d . U . . .
H7 H 0.484973 0.293690 0.541866 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3700(5) 0.1485(4) 0.4806(2) 0.0348(10) Uani 1 1 d . U . . .
H8 H 0.335847 0.116477 0.522987 0.042 Uiso 1 1 calc R . . . .
C9 C 0.3306(5) 0.0898(5) 0.4074(3) 0.0389(11) Uani 1 1 d . U . . .
H9 H 0.269597 0.018516 0.401020 0.047 Uiso 1 1 calc R . . . .
C10 C 0.3776(5) 0.1320(4) 0.3441(2) 0.0329(10) Uani 1 1 d . U . . .
H10 H 0.350080 0.091301 0.294470 0.039 Uiso 1 1 calc R . . . .
C11 C 0.4670(4) 0.2370(4) 0.3555(2) 0.0265(9) Uani 1 1 d . U . . .
C12 C 0.5449(4) 0.3017(4) 0.3042(2) 0.0241(9) Uani 1 1 d . U . . .
C13 C 0.5375(5) 0.2657(4) 0.2276(2) 0.0288(9) Uani 1 1 d . U . . .
H13 H 0.470697 0.202804 0.205816 0.035 Uiso 1 1 calc R . . . .
C14 C 0.6231(5) 0.3165(4) 0.1790(2) 0.0292(9) Uani 1 1 d . U . . .
C15 C 0.6777(6) 0.3545(5) 0.0642(2) 0.0371(11) Uani 1 1 d . U . . .
H15A H 0.623154 0.424064 0.041890 0.045 Uiso 1 1 calc R . . . .
H15B H 0.716773 0.304506 0.022961 0.045 Uiso 1 1 calc R . . . .
C16 C 0.7920(5) 0.4053(5) 0.1277(2) 0.0378(11) Uani 1 1 d . U . . .
H16 H 0.811320 0.496235 0.122169 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8799(4) 0.8340(4) 0.4138(2) 0.0237(8) Uani 1 1 d . U . . .
C18 C 0.7571(5) 0.8922(4) 0.4256(2) 0.0313(10) Uani 1 1 d . U . . .
H18 H 0.696219 0.853412 0.454456 0.038 Uiso 1 1 calc R . . . .
C19 C 0.7219(6) 1.0064(5) 0.3957(3) 0.0409(11) Uani 1 1 d . U . . .
H19 H 0.637944 1.045726 0.404590 0.049 Uiso 1 1 calc R . . . .
C20 C 0.8095(6) 1.0626(5) 0.3530(3) 0.0424(12) Uani 1 1 d . U . . .
H20 H 0.785232 1.140061 0.331959 0.051 Uiso 1 1 calc R . . . .
C21 C 0.9313(5) 1.0064(5) 0.3410(3) 0.0394(12) Uani 1 1 d . U . . .
H21 H 0.991324 1.045383 0.311754 0.047 Uiso 1 1 calc R . . . .
C22 C 0.9681(5) 0.8922(4) 0.3715(2) 0.0290(9) Uani 1 1 d . U . . .
H22 H 1.053190 0.854353 0.363419 0.035 Uiso 1 1 calc R . . . .
C23 C 0.9241(5) 0.3321(5) 0.1282(2) 0.0431(12) Uani 1 1 d . U . . .
C24 C 1.0275(7) 0.3752(7) 0.0888(3) 0.0619(18) Uani 1 1 d . U . . .
H24 H 1.015703 0.451723 0.064654 0.074 Uiso 1 1 calc R . . . .
C25 C 1.1463(8) 0.3070(10) 0.0850(5) 0.078(3) Uani 1 1 d . U . . .
H25 H 1.216624 0.337206 0.058747 0.093 Uiso 1 1 calc R . . . .
C26 C 1.1629(6) 0.1969(10) 0.1186(3) 0.080(3) Uani 1 1 d . U . . .
H26 H 1.244508 0.149991 0.114998 0.096 Uiso 1 1 calc R . . . .
C27 C 1.0622(7) 0.1520(8) 0.1580(3) 0.070(2) Uani 1 1 d . U . . .
H27 H 1.074921 0.075042 0.181544 0.085 Uiso 1 1 calc R . . . .
C28 C 0.9426(6) 0.2206(6) 0.1629(3) 0.0506(14) Uani 1 1 d . U . . .
H28 H 0.873490 0.190680 0.190091 0.061 Uiso 1 1 calc R . . . .
C29 C 0.7041(5) 0.6909(4) 0.2364(2) 0.0317(10) Uani 1 1 d . U . . .
H29A H 0.751939 0.765443 0.266107 0.038 Uiso 1 1 calc R . . . .
H29B H 0.742870 0.679020 0.187681 0.038 Uiso 1 1 calc R . . . .
C30 C 0.4381(6) 0.7553(5) 0.3026(3) 0.0482(13) Uani 1 1 d . U . . .
H30A H 0.454822 0.683366 0.333619 0.072 Uiso 1 1 calc GR . . . .
H30B H 0.338247 0.765031 0.288327 0.072 Uiso 1 1 calc GR . . . .
H30C H 0.477703 0.832177 0.332106 0.072 Uiso 1 1 calc GR . . . .
C31 C 0.4855(8) 0.8745(6) 0.1610(4) 0.0698(19) Uani 1 1 d . U . . .
H31A H 0.548749 0.942826 0.185073 0.105 Uiso 1 1 calc GR . . . .
H31B H 0.389699 0.899791 0.162970 0.105 Uiso 1 1 calc GR . . . .
H31C H 0.499621 0.856713 0.107479 0.105 Uiso 1 1 calc GR . . . .
C32 C 0.4208(7) 0.5945(6) 0.1532(3) 0.0623(17) Uani 1 1 d . U . . .
H32A H 0.460531 0.577146 0.105735 0.093 Uiso 1 1 calc GR . . . .
H32B H 0.323930 0.618395 0.141001 0.093 Uiso 1 1 calc GR . . . .
H32C H 0.425730 0.518693 0.181412 0.093 Uiso 1 1 calc GR . . . .
C33 C 1.0867(5) 0.5338(5) 0.2889(3) 0.0348(10) Uani 1 1 d D U . . .
H33A H 1.101963 0.621953 0.311215 0.042 Uiso 0.769(18) 1 calc R . P A 1
H33B H 1.074872 0.532910 0.232428 0.042 Uiso 0.769(18) 1 calc R . P A 1
H33C H 1.072893 0.624493 0.282187 0.042 Uiso 0.231(18) 1 calc R . P A 2
H33D H 1.105871 0.490504 0.240005 0.042 Uiso 0.231(18) 1 calc R . P A 2
C34A C 1.2066(8) 0.4524(9) 0.3176(5) 0.052(2) Uani 0.769(18) 1 d D U P A 1
H34A H 1.294590 0.501627 0.329003 0.063 Uiso 0.769(18) 1 calc R . P A 1
H34B H 1.217292 0.379667 0.280492 0.063 Uiso 0.769(18) 1 calc R . P A 1
C34B C 1.202(2) 0.516(3) 0.3520(14) 0.049(6) Uani 0.231(18) 1 d D U P A 2
H34C H 1.288875 0.496300 0.331127 0.059 Uiso 0.231(18) 1 calc R . P A 2
H34D H 1.216987 0.592471 0.387767 0.059 Uiso 0.231(18) 1 calc R . P A 2
C35 C 1.1586(7) 0.4104(7) 0.3907(4) 0.0678(19) Uani 1 1 d D U . . .
H35A H 1.209312 0.335805 0.408811 0.081 Uiso 0.769(18) 1 calc R . P A 1
H35B H 1.168887 0.479334 0.432290 0.081 Uiso 0.769(18) 1 calc R . P A 1
H35C H 1.170778 0.432906 0.446639 0.081 Uiso 0.231(18) 1 calc R . P A 2
H35D H 1.216057 0.336324 0.380679 0.081 Uiso 0.231(18) 1 calc R . P A 2
C36 C 1.0098(5) 0.3791(5) 0.3621(3) 0.0374(11) Uani 1 1 d D U . . .
H36A H 0.999488 0.295566 0.332777 0.045 Uiso 1 1 calc R . . . .
H36B H 0.954817 0.379323 0.404976 0.045 Uiso 1 1 calc R . . . .
Si4 Si 0.18370(16) 0.66899(12) 0.83367(7) 0.0405(3) Uani 1 1 d . . . . .
Mg2 Mg 0.36642(14) 0.87484(12) 0.74758(7) 0.0229(3) Uani 1 1 d . . . . .
O51 O 0.3022(3) 0.7673(3) 0.49890(14) 0.0273(7) Uani 1 1 d . . . . .
O52 O 0.3042(4) 1.1351(3) 0.94139(16) 0.0374(8) Uani 1 1 d . . . . .
O53 O 0.5713(3) 0.9261(3) 0.73487(15) 0.0309(7) Uani 1 1 d . . . . .
N51 N 0.3616(4) 0.7907(3) 0.62759(17) 0.0229(7) Uani 1 1 d . . . . .
N52 N 0.2126(4) 1.0012(3) 0.70058(17) 0.0226(7) Uani 1 1 d . . . . .
N53 N 0.3871(4) 1.0107(3) 0.84912(18) 0.0281(8) Uani 1 1 d . . . . .
C51 C 0.4543(4) 0.6915(4) 0.6010(2) 0.0225(8) Uani 1 1 d . U . . .
H51 H 0.552899 0.718890 0.617842 0.027 Uiso 1 1 calc R . . . .
C52 C 0.4222(4) 0.6894(5) 0.5139(3) 0.0293(10) Uani 1 1 d . U . . .
H52A H 0.501574 0.723883 0.492519 0.035 Uiso 1 1 calc R . . . .
H52B H 0.402026 0.602149 0.490848 0.035 Uiso 1 1 calc R . . . .
C53 C 0.2842(4) 0.8262(4) 0.5681(2) 0.0218(8) Uani 1 1 d . U . . .
C54 C 0.1825(4) 0.9216(4) 0.5645(2) 0.0217(8) Uani 1 1 d . U . . .
H54 H 0.130204 0.931982 0.515981 0.026 Uiso 1 1 calc R . . . .
C55 C 0.1543(4) 0.9996(4) 0.6255(2) 0.0193(8) Uani 1 1 d . U . . .
C56 C 0.0513(4) 1.1009(4) 0.6158(2) 0.0236(9) Uani 1 1 d . U . . .
C57 C -0.0284(5) 1.1415(4) 0.5515(2) 0.0286(9) Uani 1 1 d . U . . .
H57 H -0.025114 1.100997 0.501951 0.034 Uiso 1 1 calc R . . . .
C58 C -0.1137(5) 1.2442(4) 0.5624(3) 0.0348(10) Uani 1 1 d . U . . .
H58 H -0.169736 1.274122 0.519481 0.042 Uiso 1 1 calc R . . . .
C59 C -0.1182(5) 1.3034(5) 0.6347(3) 0.0377(11) Uani 1 1 d . U . . .
H59 H -0.177473 1.372906 0.640480 0.045 Uiso 1 1 calc R . . . .
C60 C -0.0370(5) 1.2624(4) 0.6990(2) 0.0338(10) Uani 1 1 d . U . . .
H60 H -0.039793 1.302995 0.748559 0.041 Uiso 1 1 calc R . . . .
C61 C 0.0482(4) 1.1601(4) 0.6884(2) 0.0259(9) Uani 1 1 d . U . . .
C62 C 0.1520(4) 1.0981(4) 0.7407(2) 0.0249(9) Uani 1 1 d . U . . .
C63 C 0.1823(5) 1.1349(4) 0.8163(2) 0.0293(10) Uani 1 1 d . U . . .
H63 H 0.124854 1.196286 0.837242 0.035 Uiso 1 1 calc R . . . .
C64 C 0.2939(5) 1.0885(4) 0.8669(2) 0.0297(10) Uani 1 1 d . U . . .
C65 C 0.4083(6) 1.0608(5) 0.9820(2) 0.0394(12) Uani 1 1 d . U . . .
H65A H 0.365694 0.992951 1.006516 0.047 Uiso 1 1 calc R . . . .
H65B H 0.469257 1.113955 1.021741 0.047 Uiso 1 1 calc R . . . .
C66 C 0.4895(5) 1.0056(4) 0.9189(2) 0.0359(11) Uani 1 1 d . U . . .
H66 H 0.512028 0.915763 0.927120 0.043 Uiso 1 1 calc R . . . .
C67 C 0.4295(5) 0.5651(4) 0.6306(2) 0.0251(9) Uani 1 1 d . U . . .
C68 C 0.5362(5) 0.5043(4) 0.6725(2) 0.0293(9) Uani 1 1 d . U . . .
H68 H 0.625906 0.542460 0.683306 0.035 Uiso 1 1 calc R . . . .
C69 C 0.5123(6) 0.3880(4) 0.6988(3) 0.0386(11) Uani 1 1 d . U . . .
H69 H 0.585772 0.346400 0.727248 0.046 Uiso 1 1 calc R . . . .
C70 C 0.3817(6) 0.3325(5) 0.6838(3) 0.0421(12) Uani 1 1 d . U . . .
H70 H 0.365334 0.253667 0.702828 0.051 Uiso 1 1 calc R . . . .
C71 C 0.2750(6) 0.3913(4) 0.6412(3) 0.0386(11) Uani 1 1 d . U . . .
H71 H 0.185805 0.352216 0.629794 0.046 Uiso 1 1 calc R . . . .
C72 C 0.2987(5) 0.5073(4) 0.6152(2) 0.0309(10) Uani 1 1 d . U . . .
H72 H 0.225016 0.548308 0.586438 0.037 Uiso 1 1 calc R . . . .
C73 C 0.6210(5) 1.0789(5) 0.9143(2) 0.0357(11) Uani 1 1 d . U . . .
C74 C 0.7447(7) 1.0498(6) 0.9587(3) 0.0552(16) Uani 1 1 d . U . . .
H74 H 0.744933 0.982641 0.990906 0.066 Uiso 1 1 calc R . . . .
C75 C 0.8660(7) 1.1151(8) 0.9573(4) 0.064(2) Uani 1 1 d . U . . .
H75 H 0.948904 1.092114 0.987498 0.077 Uiso 1 1 calc R . . . .
C76 C 0.8668(6) 1.2143(8) 0.9117(3) 0.0634(19) Uani 1 1 d . U . . .
H76 H 0.950559 1.259220 0.909978 0.076 Uiso 1 1 calc R . . . .
C77 C 0.7463(6) 1.2476(7) 0.8691(3) 0.0587(17) Uani 1 1 d . U . . .
H77 H 0.746205 1.317510 0.838977 0.070 Uiso 1 1 calc R . . . .
C78 C 0.6227(5) 1.1791(5) 0.8696(2) 0.0415(12) Uani 1 1 d . U . . .
H78 H 0.540132 1.201822 0.838962 0.050 Uiso 1 1 calc R . . . .
C79 C 0.3543(5) 0.7110(4) 0.8109(2) 0.0337(10) Uani 1 1 d . U . . .
H79A H 0.388308 0.637834 0.781114 0.040 Uiso 1 1 calc R . . . .
H79B H 0.418478 0.724878 0.859483 0.040 Uiso 1 1 calc R . . . .
C80 C 0.0542(6) 0.6385(6) 0.7451(3) 0.0566(15) Uani 1 1 d . U . . .
H80A H 0.058956 0.707475 0.712057 0.085 Uiso 1 1 calc GR . . . .
H80B H -0.039011 0.633413 0.759346 0.085 Uiso 1 1 calc GR . . . .
H80C H 0.074870 0.558798 0.717682 0.085 Uiso 1 1 calc GR . . . .
C81 C 0.1794(9) 0.5245(7) 0.8880(4) 0.080(2) Uani 1 1 d . U . . .
H81A H 0.203762 0.450610 0.856303 0.121 Uiso 1 1 calc GR . . . .
H81B H 0.086149 0.512292 0.901029 0.121 Uiso 1 1 calc GR . . . .
H81C H 0.245951 0.535469 0.935117 0.121 Uiso 1 1 calc GR . . . .
C82 C 0.1122(8) 0.8020(6) 0.8925(4) 0.072(2) Uani 1 1 d . U . . .
H82A H 0.170731 0.815947 0.942306 0.108 Uiso 1 1 calc GR . . . .
H82B H 0.017788 0.780020 0.900154 0.108 Uiso 1 1 calc GR . . . .
H82C H 0.111098 0.879021 0.865669 0.108 Uiso 1 1 calc GR . . . .
C83 C 0.7000(5) 0.8675(5) 0.7621(3) 0.0383(11) Uani 1 1 d . U . . .
H83A H 0.693133 0.775123 0.749314 0.046 Uiso 1 1 calc R . . . .
H83B H 0.723068 0.884249 0.818241 0.046 Uiso 1 1 calc R . . . .
C84 C 0.8066(7) 0.9240(9) 0.7229(5) 0.089(3) Uani 1 1 d . U . . .
H84A H 0.873786 0.860159 0.708731 0.106 Uiso 1 1 calc R . . . .
H84B H 0.857101 0.994072 0.755761 0.106 Uiso 1 1 calc R . . . .
C85 C 0.7217(8) 0.9726(6) 0.6510(4) 0.0642(19) Uani 1 1 d . U . . .
H85A H 0.770815 1.042386 0.631724 0.077 Uiso 1 1 calc R . . . .
H85B H 0.699854 0.904202 0.609586 0.077 Uiso 1 1 calc R . . . .
C86 C 0.5960(6) 1.0168(5) 0.6818(3) 0.0380(11) Uani 1 1 d . U . . .
H86A H 0.611238 1.102379 0.708203 0.046 Uiso 1 1 calc R . . . .
H86B H 0.516659 1.018474 0.640302 0.046 Uiso 1 1 calc R . . . .
O91 O 0.8743(5) 0.6774(5) 1.0211(3) 0.0860(16) Uani 1 1 d . . . . .
C91 C 0.7555(9) 0.6925(8) 0.9652(4) 0.090(2) Uani 1 1 d . U . . .
H91A H 0.770293 0.766973 0.937035 0.108 Uiso 1 1 calc R . . . .
H91B H 0.673421 0.708030 0.991424 0.108 Uiso 1 1 calc R . . . .
C92 C 0.7288(11) 0.5801(8) 0.9103(5) 0.098(3) Uani 1 1 d . U . . .
H92A H 0.643016 0.590973 0.875587 0.147 Uiso 1 1 calc GR . . . .
H92B H 0.719716 0.505394 0.938298 0.147 Uiso 1 1 calc GR . . . .
H92C H 0.806049 0.569300 0.880727 0.147 Uiso 1 1 calc GR . . . .
C93 C 0.9202(8) 0.7883(8) 1.0697(5) 0.080(2) Uani 1 1 d . U . . .
H93A H 0.845642 0.817292 1.099079 0.096 Uiso 1 1 calc R . . . .
H93B H 0.941473 0.856483 1.038095 0.096 Uiso 1 1 calc R . . . .
C94 C 1.0451(10) 0.7611(11) 1.1231(7) 0.133(4) Uani 1 1 d . U . . .
H94A H 1.120147 0.736345 1.093976 0.200 Uiso 1 1 calc GR . . . .
H94B H 1.024379 0.692264 1.153531 0.200 Uiso 1 1 calc GR . . . .
H94C H 1.073633 0.836699 1.157279 0.200 Uiso 1 1 calc GR . . . .


_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
Si1 C29 1.823(5) . ?
Si1 C30 1.872(5) . ?
Si1 C31 1.898(6) . ?
Si1 C32 1.886(6) . ?
Mg1 O3 2.125(3) . ?
Mg1 N1 2.215(3) . ?
Mg1 N2 2.147(4) . ?
Mg1 N3 2.195(4) . ?
Mg1 C29 2.162(4) . ?
O1 C2 1.453(5) . ?
O1 C3 1.360(5) . ?
O2 C14 1.367(5) . ?
O2 C15 1.451(6) . ?
O3 C33 1.436(5) . ?
O3 C36 1.442(5) . ?
N1 C1 1.498(5) . ?
N1 C3 1.287(5) . ?
N2 C5 1.379(5) . ?
N2 C12 1.385(5) . ?
N3 C14 1.286(6) . ?
N3 C16 1.486(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.544(5) . ?
C1 C17 1.506(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.423(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(6) . ?
C5 C6 1.463(6) . ?
C6 C7 1.397(5) . ?
C6 C11 1.386(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(6) . ?
C11 C12 1.473(6) . ?
C12 C13 1.370(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.417(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(7) . ?
C16 H16 1.0000 . ?
C16 C23 1.510(7) . ?
C17 C18 1.386(6) . ?
C17 C22 1.391(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(8) . ?
C23 C28 1.381(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.357(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(8) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34A 1.514(9) . ?
C33 C34B 1.49(2) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35 1.537(11) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35 1.45(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36 1.494(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Si4 C79 1.829(5) . ?
Si4 C80 1.874(6) . ?
Si4 C81 1.882(6) . ?
Si4 C82 1.886(6) . ?
Mg2 O53 2.117(3) . ?
Mg2 N51 2.232(3) . ?
Mg2 N52 2.147(4) . ?
Mg2 N53 2.200(3) . ?
Mg2 C79 2.159(4) . ?
O51 C52 1.446(5) . ?
O51 C53 1.366(4) . ?
O52 C64 1.361(5) . ?
O52 C65 1.439(6) . ?
O53 C83 1.444(5) . ?
O53 C86 1.442(5) . ?
N51 C51 1.486(5) . ?
N51 C53 1.291(5) . ?
N52 C55 1.369(5) . ?
N52 C62 1.388(5) . ?
N53 C64 1.289(6) . ?
N53 C66 1.480(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.529(6) . ?
C51 C67 1.513(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.424(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(5) . ?
C55 C56 1.483(6) . ?
C56 C57 1.387(6) . ?
C56 C61 1.389(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.396(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.391(6) . ?
C61 C62 1.471(6) . ?
C62 C63 1.355(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.427(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.541(7) . ?
C66 H66 1.0000 . ?
C66 C73 1.512(7) . ?
C67 C68 1.386(6) . ?
C67 C72 1.395(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.387(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.382(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(7) . ?
C73 C78 1.380(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.373(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.370(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.406(7) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.479(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.546(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.477(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O91 C91 1.433(9) . ?
O91 C93 1.433(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.476(11) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.479(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
C29 Si1 C30 111.6(2) . . ?
C29 Si1 C31 114.8(3) . . ?
C29 Si1 C32 111.8(2) . . ?
C30 Si1 C31 105.0(3) . . ?
C30 Si1 C32 106.7(3) . . ?
C32 Si1 C31 106.4(3) . . ?
O3 Mg1 N1 82.75(13) . . ?
O3 Mg1 N2 113.44(13) . . ?
O3 Mg1 N3 86.98(14) . . ?
O3 Mg1 C29 115.70(16) . . ?
N2 Mg1 N1 85.62(13) . . ?
N2 Mg1 N3 84.54(14) . . ?
N2 Mg1 C29 130.74(17) . . ?
N3 Mg1 N1 161.61(15) . . ?
C29 Mg1 N1 103.55(15) . . ?
C29 Mg1 N3 94.63(16) . . ?
C3 O1 C2 106.6(3) . . ?
C14 O2 C15 105.4(4) . . ?
C33 O3 Mg1 131.9(3) . . ?
C33 O3 C36 110.0(3) . . ?
C36 O3 Mg1 117.8(3) . . ?
C1 N1 Mg1 126.2(2) . . ?
C3 N1 Mg1 126.7(3) . . ?
C3 N1 C1 107.1(3) . . ?
C5 N2 Mg1 126.8(3) . . ?
C5 N2 C12 107.0(3) . . ?
C12 N2 Mg1 126.2(3) . . ?
C14 N3 Mg1 124.7(3) . . ?
C14 N3 C16 107.0(3) . . ?
C16 N3 Mg1 125.0(3) . . ?
N1 C1 H1 109.0 . . ?
N1 C1 C2 103.5(3) . . ?
N1 C1 C17 112.2(3) . . ?
C2 C1 H1 109.0 . . ?
C17 C1 H1 109.0 . . ?
C17 C1 C2 114.1(3) . . ?
O1 C2 C1 104.3(3) . . ?
O1 C2 H2A 110.9 . . ?
O1 C2 H2B 110.9 . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
O1 C3 C4 114.5(3) . . ?
N1 C3 O1 117.6(4) . . ?
N1 C3 C4 127.9(3) . . ?
C3 C4 H4 117.1 . . ?
C5 C4 C3 125.8(3) . . ?
C5 C4 H4 117.1 . . ?
N2 C5 C6 110.1(3) . . ?
C4 C5 N2 127.0(4) . . ?
C4 C5 C6 122.9(3) . . ?
C7 C6 C5 131.7(4) . . ?
C11 C6 C5 106.9(3) . . ?
C11 C6 C7 121.4(4) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.5(4) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(5) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 121.2 . . ?
C9 C10 C11 117.6(4) . . ?
C11 C10 H10 121.2 . . ?
C6 C11 C10 120.8(4) . . ?
C6 C11 C12 106.1(4) . . ?
C10 C11 C12 132.9(4) . . ?
N2 C12 C11 109.9(3) . . ?
C13 C12 N2 127.0(4) . . ?
C13 C12 C11 123.1(4) . . ?
C12 C13 H13 118.0 . . ?
C12 C13 C14 124.1(4) . . ?
C14 C13 H13 118.0 . . ?
O2 C14 C13 115.6(4) . . ?
N3 C14 O2 116.4(4) . . ?
N3 C14 C13 128.0(4) . . ?
O2 C15 H15A 111.1 . . ?
O2 C15 H15B 111.1 . . ?
O2 C15 C16 103.4(3) . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
N3 C16 C15 102.3(4) . . ?
N3 C16 H16 109.7 . . ?
N3 C16 C23 112.4(4) . . ?
C15 C16 H16 109.7 . . ?
C23 C16 C15 112.8(4) . . ?
C23 C16 H16 109.7 . . ?
C18 C17 C1 120.2(4) . . ?
C18 C17 C22 118.8(4) . . ?
C22 C17 C1 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.9(4) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C16 118.8(6) . . ?
C28 C23 C16 121.9(5) . . ?
C28 C23 C24 119.2(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(8) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(8) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(7) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(7) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.1(6) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
Si1 C29 Mg1 117.5(2) . . ?
Si1 C29 H29A 107.9 . . ?
Si1 C29 H29B 107.9 . . ?
Mg1 C29 H29A 107.9 . . ?
Mg1 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 H33A 110.7 . . ?
O3 C33 H33B 110.7 . . ?
O3 C33 H33C 110.9 . . ?
O3 C33 H33D 110.9 . . ?
O3 C33 C34A 105.1(4) . . ?
O3 C33 C34B 104.2(9) . . ?
H33A C33 H33B 108.8 . . ?
H33C C33 H33D 108.9 . . ?
C34A C33 H33A 110.7 . . ?
C34A C33 H33B 110.7 . . ?
C34B C33 H33C 110.9 . . ?
C34B C33 H33D 110.9 . . ?
C33 C34A H34A 111.7 . . ?
C33 C34A H34B 111.7 . . ?
C33 C34A C35 100.5(5) . . ?
H34A C34A H34B 109.4 . . ?
C35 C34A H34A 111.7 . . ?
C35 C34A H34B 111.7 . . ?
C33 C34B H34C 110.6 . . ?
C33 C34B H34D 110.6 . . ?
H34C C34B H34D 108.7 . . ?
C35 C34B C33 105.7(13) . . ?
C35 C34B H34C 110.6 . . ?
C35 C34B H34D 110.6 . . ?
C34A C35 H35A 111.7 . . ?
C34A C35 H35B 111.7 . . ?
C34B C35 H35C 109.9 . . ?
C34B C35 H35D 109.9 . . ?
C34B C35 C36 109.1(9) . . ?
H35A C35 H35B 109.5 . . ?
H35C C35 H35D 108.3 . . ?
C36 C35 C34A 100.5(6) . . ?
C36 C35 H35A 111.7 . . ?
C36 C35 H35B 111.7 . . ?
C36 C35 H35C 109.9 . . ?
C36 C35 H35D 109.9 . . ?
O3 C36 C35 103.6(4) . . ?
O3 C36 H36A 111.0 . . ?
O3 C36 H36B 111.0 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C79 Si4 C80 111.6(2) . . ?
C79 Si4 C81 114.8(3) . . ?
C79 Si4 C82 111.1(2) . . ?
C80 Si4 C81 106.1(3) . . ?
C80 Si4 C82 105.8(3) . . ?
C81 Si4 C82 106.8(3) . . ?
O53 Mg2 N51 82.84(13) . . ?
O53 Mg2 N52 113.94(13) . . ?
O53 Mg2 N53 87.42(14) . . ?
O53 Mg2 C79 113.45(17) . . ?
N52 Mg2 N51 85.92(13) . . ?
N52 Mg2 N53 84.34(14) . . ?
N52 Mg2 C79 132.52(17) . . ?
N53 Mg2 N51 162.09(14) . . ?
C79 Mg2 N51 102.78(15) . . ?
C79 Mg2 N53 94.87(15) . . ?
C53 O51 C52 105.7(3) . . ?
C64 O52 C65 105.2(3) . . ?
C83 O53 Mg2 129.3(3) . . ?
C86 O53 Mg2 120.3(3) . . ?
C86 O53 C83 109.5(4) . . ?
C51 N51 Mg2 126.2(2) . . ?
C53 N51 Mg2 125.8(3) . . ?
C53 N51 C51 107.8(3) . . ?
C55 N52 Mg2 126.2(3) . . ?
C55 N52 C62 107.3(3) . . ?
C62 N52 Mg2 126.5(3) . . ?
C64 N53 Mg2 125.7(3) . . ?
C64 N53 C66 106.4(3) . . ?
C66 N53 Mg2 125.9(3) . . ?
N51 C51 H51 109.3 . . ?
N51 C51 C52 103.0(3) . . ?
N51 C51 C67 112.8(3) . . ?
C52 C51 H51 109.3 . . ?
C67 C51 H51 109.3 . . ?
C67 C51 C52 112.9(4) . . ?
O51 C52 C51 105.6(3) . . ?
O51 C52 H52A 110.6 . . ?
O51 C52 H52B 110.6 . . ?
C51 C52 H52A 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.8 . . ?
O51 C53 C54 114.6(3) . . ?
N51 C53 O51 116.9(4) . . ?
N51 C53 C54 128.4(3) . . ?
C53 C54 H54 117.5 . . ?
C55 C54 C53 125.0(3) . . ?
C55 C54 H54 117.5 . . ?
N52 C55 C54 128.5(4) . . ?
N52 C55 C56 110.1(3) . . ?
C54 C55 C56 121.4(3) . . ?
C57 C56 C55 132.0(4) . . ?
C57 C56 C61 121.8(4) . . ?
C61 C56 C55 106.2(3) . . ?
C56 C57 H57 121.4 . . ?
C56 C57 C58 117.3(4) . . ?
C58 C57 H57 121.4 . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.3(4) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.0(4) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 121.1 . . ?
C61 C60 C59 117.9(4) . . ?
C61 C60 H60 121.1 . . ?
C56 C61 C60 120.7(4) . . ?
C56 C61 C62 106.5(4) . . ?
C60 C61 C62 132.6(4) . . ?
N52 C62 C61 109.9(3) . . ?
C63 C62 N52 126.9(4) . . ?
C63 C62 C61 123.2(4) . . ?
C62 C63 H63 117.5 . . ?
C62 C63 C64 124.9(4) . . ?
C64 C63 H63 117.5 . . ?
O52 C64 C63 115.8(4) . . ?
N53 C64 O52 117.2(4) . . ?
N53 C64 C63 127.0(4) . . ?
O52 C65 H65A 111.1 . . ?
O52 C65 H65B 111.1 . . ?
O52 C65 C66 103.4(3) . . ?
H65A C65 H65B 109.0 . . ?
C66 C65 H65A 111.1 . . ?
C66 C65 H65B 111.1 . . ?
N53 C66 C65 102.2(4) . . ?
N53 C66 H66 109.6 . . ?
N53 C66 C73 112.1(4) . . ?
C65 C66 H66 109.6 . . ?
C73 C66 C65 113.5(4) . . ?
C73 C66 H66 109.6 . . ?
C68 C67 C51 120.8(4) . . ?
C68 C67 C72 119.0(4) . . ?
C72 C67 C51 120.2(4) . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.2(5) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(5) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(5) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 120.2 . . ?
C72 C71 C70 119.6(5) . . ?
C72 C71 H71 120.2 . . ?
C67 C72 H72 119.6 . . ?
C71 C72 C67 120.8(4) . . ?
C71 C72 H72 119.6 . . ?
C74 C73 C66 120.1(5) . . ?
C78 C73 C66 122.1(4) . . ?
C78 C73 C74 117.7(5) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.1(6) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.6(6) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.7(6) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.5(6) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 120.3(5) . . ?
C73 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
Si4 C79 Mg2 116.7(2) . . ?
Si4 C79 H79A 108.1 . . ?
Si4 C79 H79B 108.1 . . ?
Mg2 C79 H79A 108.1 . . ?
Mg2 C79 H79B 108.1 . . ?
H79A C79 H79B 107.3 . . ?
Si4 C80 H80A 109.5 . . ?
Si4 C80 H80B 109.5 . . ?
Si4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si4 C81 H81A 109.5 . . ?
Si4 C81 H81B 109.5 . . ?
Si4 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si4 C82 H82A 109.5 . . ?
Si4 C82 H82B 109.5 . . ?
Si4 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O53 C83 H83A 110.5 . . ?
O53 C83 H83B 110.5 . . ?
O53 C83 C84 106.1(4) . . ?
H83A C83 H83B 108.7 . . ?
C84 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
C83 C84 H84A 111.1 . . ?
C83 C84 H84B 111.1 . . ?
C83 C84 C85 103.4(5) . . ?
H84A C84 H84B 109.1 . . ?
C85 C84 H84A 111.1 . . ?
C85 C84 H84B 111.1 . . ?
C84 C85 H85A 111.5 . . ?
C84 C85 H85B 111.5 . . ?
H85A C85 H85B 109.4 . . ?
C86 C85 C84 101.1(5) . . ?
C86 C85 H85A 111.5 . . ?
C86 C85 H85B 111.5 . . ?
O53 C86 C85 104.6(4) . . ?
O53 C86 H86A 110.8 . . ?
O53 C86 H86B 110.8 . . ?
C85 C86 H86A 110.8 . . ?
C85 C86 H86B 110.8 . . ?
H86A C86 H86B 108.9 . . ?
C93 O91 C91 115.5(6) . . ?
O91 C91 H91A 109.3 . . ?
O91 C91 H91B 109.3 . . ?
O91 C91 C92 111.7(7) . . ?
H91A C91 H91B 107.9 . . ?
C92 C91 H91A 109.3 . . ?
C92 C91 H91B 109.3 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O91 C93 H93A 109.6 . . ?
O91 C93 H93B 109.6 . . ?
O91 C93 C94 110.2(8) . . ?
H93A C93 H93B 108.1 . . ?
C94 C93 H93A 109.6 . . ?
C94 C93 H93B 109.6 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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
Mg1 O3 C33 C34A -179.9(5) . . . . ?
Mg1 O3 C33 C34B 145.0(13) . . . . ?
Mg1 O3 C36 C35 -152.6(4) . . . . ?
Mg1 N1 C1 C2 -172.4(3) . . . . ?
Mg1 N1 C1 C17 64.2(4) . . . . ?
Mg1 N1 C3 O1 178.5(3) . . . . ?
Mg1 N1 C3 C4 -0.4(6) . . . . ?
Mg1 N2 C5 C4 -2.1(6) . . . . ?
Mg1 N2 C5 C6 179.4(3) . . . . ?
Mg1 N2 C12 C11 -178.0(3) . . . . ?
Mg1 N2 C12 C13 3.5(6) . . . . ?
Mg1 N3 C14 O2 155.7(3) . . . . ?
Mg1 N3 C14 C13 -26.4(7) . . . . ?
Mg1 N3 C16 C15 -143.2(3) . . . . ?
Mg1 N3 C16 C23 95.6(4) . . . . ?
O1 C3 C4 C5 -175.4(4) . . . . ?
O2 C15 C16 N3 -22.7(5) . . . . ?
O2 C15 C16 C23 98.3(5) . . . . ?
O3 C33 C34A C35 -31.2(7) . . . . ?
O3 C33 C34B C35 23(2) . . . . ?
N1 C1 C2 O1 -8.6(4) . . . . ?
N1 C1 C17 C18 59.0(5) . . . . ?
N1 C1 C17 C22 -121.7(4) . . . . ?
N1 C3 C4 C5 3.6(7) . . . . ?
N2 C5 C6 C7 175.6(4) . . . . ?
N2 C5 C6 C11 -2.4(5) . . . . ?
N2 C12 C13 C14 6.1(7) . . . . ?
N3 C16 C23 C24 -151.0(4) . . . . ?
N3 C16 C23 C28 32.5(6) . . . . ?
C1 N1 C3 O1 1.4(5) . . . . ?
C1 N1 C3 C4 -177.5(4) . . . . ?
C1 C17 C18 C19 179.5(4) . . . . ?
C1 C17 C22 C21 179.9(4) . . . . ?
C2 O1 C3 N1 -7.4(5) . . . . ?
C2 O1 C3 C4 171.7(4) . . . . ?
C2 C1 C17 C18 -58.2(5) . . . . ?
C2 C1 C17 C22 121.1(4) . . . . ?
C3 O1 C2 C1 9.5(4) . . . . ?
C3 N1 C1 C2 4.8(4) . . . . ?
C3 N1 C1 C17 -118.6(4) . . . . ?
C3 C4 C5 N2 -2.2(7) . . . . ?
C3 C4 C5 C6 176.1(4) . . . . ?
C4 C5 C6 C7 -2.9(7) . . . . ?
C4 C5 C6 C11 179.1(4) . . . . ?
C5 N2 C12 C11 0.0(4) . . . . ?
C5 N2 C12 C13 -178.5(4) . . . . ?
C5 C6 C7 C8 -177.5(4) . . . . ?
C5 C6 C11 C10 178.2(4) . . . . ?
C5 C6 C11 C12 2.2(4) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C6 C11 C12 N2 -1.5(5) . . . . ?
C6 C11 C12 C13 177.1(4) . . . . ?
C7 C6 C11 C10 0.0(6) . . . . ?
C7 C6 C11 C12 -176.0(4) . . . . ?
C7 C8 C9 C10 0.3(8) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C6 -0.1(7) . . . . ?
C9 C10 C11 C12 174.7(4) . . . . ?
C10 C11 C12 N2 -176.8(4) . . . . ?
C10 C11 C12 C13 1.8(8) . . . . ?
C11 C6 C7 C8 0.3(6) . . . . ?
C11 C12 C13 C14 -172.2(4) . . . . ?
C12 N2 C5 C4 179.9(4) . . . . ?
C12 N2 C5 C6 1.5(4) . . . . ?
C12 C13 C14 O2 -175.2(4) . . . . ?
C12 C13 C14 N3 6.8(8) . . . . ?
C14 O2 C15 C16 20.6(5) . . . . ?
C14 N3 C16 C15 17.2(5) . . . . ?
C14 N3 C16 C23 -104.0(5) . . . . ?
C15 O2 C14 N3 -10.8(5) . . . . ?
C15 O2 C14 C13 171.0(4) . . . . ?
C15 C16 C23 C24 93.9(5) . . . . ?
C15 C16 C23 C28 -82.5(5) . . . . ?
C16 N3 C14 O2 -4.7(5) . . . . ?
C16 N3 C14 C13 173.2(5) . . . . ?
C16 C23 C24 C25 -176.7(5) . . . . ?
C16 C23 C28 C27 176.0(5) . . . . ?
C17 C1 C2 O1 113.5(4) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C17 C22 C21 -0.8(6) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C20 C21 C22 C17 0.7(7) . . . . ?
C22 C17 C18 C19 0.2(6) . . . . ?
C23 C24 C25 C26 0.8(10) . . . . ?
C24 C23 C28 C27 -0.4(8) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
C25 C26 C27 C28 0.3(9) . . . . ?
C26 C27 C28 C23 0.4(8) . . . . ?
C28 C23 C24 C25 -0.2(8) . . . . ?
C30 Si1 C29 Mg1 59.0(3) . . . . ?
C31 Si1 C29 Mg1 178.3(3) . . . . ?
C32 Si1 C29 Mg1 -60.4(3) . . . . ?
C33 O3 C36 C35 21.9(5) . . . . ?
C33 C34A C35 C36 43.7(7) . . . . ?
C33 C34B C35 C36 -10(2) . . . . ?
C34A C35 C36 O3 -40.5(6) . . . . ?
C34B C35 C36 O3 -6.5(16) . . . . ?
C36 O3 C33 C34A 6.5(6) . . . . ?
C36 O3 C33 C34B -28.5(14) . . . . ?
Mg2 O53 C83 C84 167.8(5) . . . . ?
Mg2 O53 C86 C85 -144.8(4) . . . . ?
Mg2 N51 C51 C52 -169.9(3) . . . . ?
Mg2 N51 C51 C67 68.1(4) . . . . ?
Mg2 N51 C53 O51 176.4(3) . . . . ?
Mg2 N51 C53 C54 -2.4(6) . . . . ?
Mg2 N52 C55 C54 -2.0(6) . . . . ?
Mg2 N52 C55 C56 179.4(3) . . . . ?
Mg2 N52 C62 C61 -178.1(3) . . . . ?
Mg2 N52 C62 C63 3.0(6) . . . . ?
Mg2 N53 C64 O52 159.1(3) . . . . ?
Mg2 N53 C64 C63 -23.1(6) . . . . ?
Mg2 N53 C66 C65 -146.7(3) . . . . ?
Mg2 N53 C66 C73 91.4(4) . . . . ?
O51 C53 C54 C55 -174.7(4) . . . . ?
O52 C65 C66 N53 -23.3(5) . . . . ?
O52 C65 C66 C73 97.7(4) . . . . ?
O53 C83 C84 C85 -22.5(7) . . . . ?
N51 C51 C52 O51 -9.6(4) . . . . ?
N51 C51 C67 C68 -123.1(4) . . . . ?
N51 C51 C67 C72 57.6(5) . . . . ?
N51 C53 C54 C55 4.1(7) . . . . ?
N52 C55 C56 C57 176.1(4) . . . . ?
N52 C55 C56 C61 -1.6(4) . . . . ?
N52 C62 C63 C64 7.3(7) . . . . ?
N53 C66 C73 C74 -156.6(4) . . . . ?
N53 C66 C73 C78 26.3(6) . . . . ?
C51 N51 C53 O51 0.9(5) . . . . ?
C51 N51 C53 C54 -177.8(4) . . . . ?
C51 C67 C68 C69 -179.6(4) . . . . ?
C51 C67 C72 C71 179.4(4) . . . . ?
C52 O51 C53 N51 -7.4(5) . . . . ?
C52 O51 C53 C54 171.5(4) . . . . ?
C52 C51 C67 C68 120.7(4) . . . . ?
C52 C51 C67 C72 -58.7(5) . . . . ?
C53 O51 C52 C51 10.2(4) . . . . ?
C53 N51 C51 C52 5.6(4) . . . . ?
C53 N51 C51 C67 -116.5(4) . . . . ?
C53 C54 C55 N52 -1.6(7) . . . . ?
C53 C54 C55 C56 176.9(4) . . . . ?
C54 C55 C56 C57 -2.7(7) . . . . ?
C54 C55 C56 C61 179.6(4) . . . . ?
C55 N52 C62 C61 0.9(5) . . . . ?
C55 N52 C62 C63 -178.0(4) . . . . ?
C55 C56 C57 C58 -178.0(4) . . . . ?
C55 C56 C61 C60 178.7(4) . . . . ?
C55 C56 C61 C62 2.1(4) . . . . ?
C56 C57 C58 C59 0.1(7) . . . . ?
C56 C61 C62 N52 -1.9(5) . . . . ?
C56 C61 C62 C63 177.0(4) . . . . ?
C57 C56 C61 C60 0.6(6) . . . . ?
C57 C56 C61 C62 -176.0(4) . . . . ?
C57 C58 C59 C60 0.2(8) . . . . ?
C58 C59 C60 C61 -0.2(7) . . . . ?
C59 C60 C61 C56 -0.2(7) . . . . ?
C59 C60 C61 C62 175.3(4) . . . . ?
C60 C61 C62 N52 -177.9(4) . . . . ?
C60 C61 C62 C63 1.0(8) . . . . ?
C61 C56 C57 C58 -0.6(6) . . . . ?
C61 C62 C63 C64 -171.5(4) . . . . ?
C62 N52 C55 C54 179.1(4) . . . . ?
C62 N52 C55 C56 0.4(4) . . . . ?
C62 C63 C64 O52 -178.2(4) . . . . ?
C62 C63 C64 N53 3.9(8) . . . . ?
C64 O52 C65 C66 20.7(5) . . . . ?
C64 N53 C66 C65 17.7(5) . . . . ?
C64 N53 C66 C73 -104.2(4) . . . . ?
C65 O52 C64 N53 -10.7(5) . . . . ?
C65 O52 C64 C63 171.2(4) . . . . ?
C65 C66 C73 C74 88.2(5) . . . . ?
C65 C66 C73 C78 -88.9(5) . . . . ?
C66 N53 C64 O52 -5.3(5) . . . . ?
C66 N53 C64 C63 172.5(4) . . . . ?
C66 C73 C74 C75 -178.9(5) . . . . ?
C66 C73 C78 C77 177.7(4) . . . . ?
C67 C51 C52 O51 112.3(4) . . . . ?
C67 C68 C69 C70 -0.5(6) . . . . ?
C68 C67 C72 C71 0.0(6) . . . . ?
C68 C69 C70 C71 1.3(7) . . . . ?
C69 C70 C71 C72 -1.5(7) . . . . ?
C70 C71 C72 C67 0.8(7) . . . . ?
C72 C67 C68 C69 -0.2(6) . . . . ?
C73 C74 C75 C76 1.1(9) . . . . ?
C74 C73 C78 C77 0.5(7) . . . . ?
C74 C75 C76 C77 0.8(9) . . . . ?
C75 C76 C77 C78 -2.0(9) . . . . ?
C76 C77 C78 C73 1.3(8) . . . . ?
C78 C73 C74 C75 -1.7(8) . . . . ?
C80 Si4 C79 Mg2 58.6(3) . . . . ?
C81 Si4 C79 Mg2 179.4(3) . . . . ?
C82 Si4 C79 Mg2 -59.2(4) . . . . ?
C83 O53 C86 C85 25.0(5) . . . . ?
C83 C84 C85 C86 36.8(7) . . . . ?
C84 C85 C86 O53 -37.4(6) . . . . ?
C86 O53 C83 C84 -0.7(6) . . . . ?
C91 O91 C93 C94 -178.5(7) . . . . ?
C93 O91 C91 C92 171.2(6) . . . . ?

_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_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6473 16964 28653 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3527 17119 28653 nmt 1.0000 0.0027 -0.0005 -0.0082 -1.0001 -0.0004 -0.5218
0.0005 -0.9999
_twin_special_details            
;
Component 2 rotated by 179.9760°
 around [0.97 -0.00 -0.25] (reciprocal) or [1.00 0.00 0.00] (direct)
;
_cell_oxdiff_length_a            9.7605(2)
_cell_oxdiff_length_b            10.6398(2)
_cell_oxdiff_length_c            17.7151(4)
_cell_oxdiff_angle_alpha         94.6517(18)
_cell_oxdiff_angle_beta          98.1677(18)
_cell_oxdiff_angle_gamma         90.4055(18)
_cell_oxdiff_volume              1814.72(7)
_cell_oxdiff_measurement_reflns_used 20729
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
####################################################################### 
# 
# 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_ga_vv33
_database_code_depnum_ccdc_archive 'CCDC 1961881'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-09-10

_audit_block_code                ga_vv33
_audit_block_refno               3166
_audit_block_usercomment         'VV619 irregular yellow'


_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C38 H44 B Mg N3 O5'
_chemical_formula_sum            'C38 H44 B Mg N3 O5'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         657.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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.
;

_cell_length_a                   10.60635(16)
_cell_length_b                   16.6805(3)
_cell_length_c                   19.3703(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3426.98(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28087
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      29.9810
_cell_measurement_theta_min      2.4930
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 -9 -7 0.0660
13 -5 12 0.0816
-9 -1 -22 0.1111
12 7 -14 0.0548
-7 -3 24 0.0984
2 3 27 0.0965
3 -23 3 0.1009
3 -18 16 0.1040
0 -12 -23 0.0774
-10 -16 -10 0.0706
4 6 26 0.0903
14 -8 -3 0.0755
-14 4 6 0.0568
14 -4 -10 0.0619
11 12 12 0.0788
10 11 -15 0.0561
-3 23 -1 0.0722
13 9 10 0.0748
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.126
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
-12.9995 -9.0048 -6.9944 -0.8968 0.0275 0.4050
13.0011 -4.9972 11.9981 0.6614 0.5384 -0.5171
-9.0008 -1.0056 -21.9987 -0.4452 -0.2277 0.8738
11.9989 7.0001 -14.0065 0.9260 -0.0209 0.3709
-6.9989 -2.9967 24.0048 -0.6151 0.0059 -0.7929
2.0007 3.0062 27.0008 0.0130 -0.0083 -1.0055
3.0024 -23.0040 3.0047 -0.1712 0.9897 -0.0211
3.0024 -18.0004 16.0046 -0.1720 0.8218 -0.5146
0.0003 -12.0071 -22.9990 -0.0451 0.4220 0.8884
-9.9989 -16.0065 -9.9939 -0.7974 0.3698 0.5223
4.0004 6.0069 25.9994 0.1868 -0.0813 -1.0008
14.0008 -8.0007 -3.0027 0.7651 0.6465 0.0304
-14.0003 4.0004 6.0039 -0.8414 -0.4812 -0.1192
14.0002 -4.0012 -10.0042 0.8644 0.4720 0.2635
10.9994 12.0062 11.9947 0.7887 -0.1828 -0.5833
9.9985 11.0005 -15.0069 0.8671 -0.2296 0.4041
-3.0023 23.0044 -1.0046 0.1597 -0.9851 -0.0511
12.9996 9.0054 9.9946 0.8796 -0.0205 -0.5132

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            145176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.522
_diffrn_reflns_theta_min         2.189
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00-120.00  202
  2  ω      5.00  95.00   0.50   15.00    --   26.43  57.00   0.00  180
  3  ω    -42.00  47.00   0.50   15.00    --   26.43 -57.00-150.00  178
  4  ω      5.00  95.00   0.50   15.00    --   26.43  57.00-180.00  180
  5  ω    -42.00  47.00   0.50   15.00    --   26.43 -57.00  30.00  178
  6  ω    -20.00  68.00   0.50   15.00    --   26.43 -99.00 -30.00  176
  7  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00  60.00  202
  8  ω    -20.00  68.00   0.50   15.00    --   26.43 -99.00 150.00  176
  9  ω    -71.00 -36.00   0.50   15.00    --    2.00 150.00   1.66   70
 10  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00 -30.00  202
 11  ω    -20.00  68.00   0.50   15.00    --   26.43 -99.00  30.00  176
 12  ω    -20.00  68.00   0.50   15.00    --   26.43 -99.00-180.00  176
 13  ω    -46.00  52.00   0.50   15.00    --   26.43 -38.00 -90.00  196
 14  ω    -46.00  52.00   0.50   15.00    --   26.43 -38.00  90.00  196
 15  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00-150.00  202
 16  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00-120.00  202
 17  ω     -4.00  97.00   0.50   15.00    --   26.43  77.00 -90.00  202
 18  ω     -4.00  85.50   0.50   15.00    --   26.43  77.00 -60.00  179
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0618536000
_diffrn_orient_matrix_UB_12      0.0147654000
_diffrn_orient_matrix_UB_13      -0.0057455000
_diffrn_orient_matrix_UB_21      0.0240569000
_diffrn_orient_matrix_UB_22      -0.0395804000
_diffrn_orient_matrix_UB_23      0.0023172000
_diffrn_orient_matrix_UB_31      -0.0083560000
_diffrn_orient_matrix_UB_32      -0.0048856000
_diffrn_orient_matrix_UB_33      -0.0360778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                9996
_reflns_number_total             12099
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-17); encifer 1.5.2 (CCDC, 2016)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 3771 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         12099
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.024
_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)+(0.0581P)²+0.8439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C35A \\sim O5-C35B \\sim O5-C38
 with sigma of 0.02
 C35A-C36A \\sim C35B-C36B \\sim C38-C37A \\sim C38-C37B
 with sigma of 0.02
 C36A-C37A \\sim C36B-C37B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35A \\sim C36A \\sim C37A \\sim C35B \\sim C36B \\sim C37B
\\sim C38: within 1A with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O5, C35A, C36A, C37A, C35B, C36B, C37B, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=
 Sof(H37C)=Sof(H37D)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=
 Sof(H37A)=Sof(H37B)=Sof(H38A)=Sof(H38B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C35A(H35A,H35B), C36A(H36A,H36B), C37A(H37A,
 H37B), C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,H37D), C38(H38A,H38B),
 C38(H38C,H38D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
6.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mg Mg 0.20531(7) 0.46971(4) 0.35379(3) 0.01710(14) Uani 1 1 d . . . . .
O1 O 0.39854(18) 0.24383(10) 0.37694(9) 0.0306(4) Uani 1 1 d . . . . .
O2 O 0.16484(17) 0.72396(9) 0.39221(9) 0.0273(3) Uani 1 1 d . . . . .
O3 O 0.04340(14) 0.41201(9) 0.35681(8) 0.0213(3) Uani 1 1 d . . . . .
O4 O -0.14766(15) 0.36106(11) 0.31375(8) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.30683(17) 0.35844(11) 0.33982(9) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.32831(16) 0.49102(10) 0.43747(9) 0.0185(3) Uani 1 1 d . . . . .
N3 N 0.14055(16) 0.59232(10) 0.36736(9) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.2979(2) 0.30159(13) 0.28138(11) 0.0252(4) Uani 1 1 d . U . . .
H1 H 0.210750 0.301643 0.261679 0.030 Uiso 1 1 calc R . . . .
C2 C 0.3264(3) 0.22103(14) 0.31617(13) 0.0321(5) Uani 1 1 d . U . . .
H2A H 0.247606 0.193032 0.329265 0.039 Uiso 1 1 calc R . . . .
H2B H 0.376343 0.185879 0.285408 0.039 Uiso 1 1 calc R . . . .
C3 C 0.3714(2) 0.32297(13) 0.38730(11) 0.0220(4) Uani 1 1 d . U . . .
C4 C 0.4246(2) 0.35739(13) 0.44793(11) 0.0221(4) Uani 1 1 d . U . . .
H4 H 0.473306 0.323792 0.477191 0.026 Uiso 1 1 calc R . . . .
C5 C 0.40979(19) 0.43545(12) 0.46647(10) 0.0195(4) Uani 1 1 d . U . . .
C6 C 0.48411(19) 0.47389(13) 0.52154(10) 0.0204(4) Uani 1 1 d . U . . .
C7 C 0.44451(19) 0.55330(13) 0.52470(10) 0.0202(4) Uani 1 1 d . U . . .
C8 C 0.34611(19) 0.56315(12) 0.47125(10) 0.0189(4) Uani 1 1 d . U . . .
C9 C 0.2888(2) 0.63437(13) 0.45757(11) 0.0219(4) Uani 1 1 d . U . . .
H9 H 0.311507 0.679307 0.485029 0.026 Uiso 1 1 calc R . . . .
C10 C 0.1969(2) 0.64603(12) 0.40468(11) 0.0211(4) Uani 1 1 d . U . . .
C11 C 0.0967(2) 0.72220(13) 0.32705(12) 0.0270(4) Uani 1 1 d . U . . .
H11A H 0.153354 0.734346 0.287814 0.032 Uiso 1 1 calc R . . . .
H11B H 0.026137 0.761066 0.327174 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0479(2) 0.63588(13) 0.32319(10) 0.0206(4) Uani 1 1 d . U . . .
H12 H 0.053470 0.615940 0.274605 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5821(2) 0.44578(14) 0.56275(11) 0.0239(4) Uani 1 1 d . U . . .
H13 H 0.609961 0.391747 0.560028 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6375(2) 0.50001(15) 0.60812(11) 0.0271(4) Uani 1 1 d . U . . .
H14 H 0.704365 0.482619 0.637112 0.033 Uiso 1 1 calc R . . . .
C15 C 0.5970(2) 0.57906(15) 0.61185(11) 0.0260(4) Uani 1 1 d . U . . .
H15 H 0.636163 0.614605 0.643607 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5000(2) 0.60717(14) 0.56984(11) 0.0247(4) Uani 1 1 d . U . . .
H16 H 0.472857 0.661379 0.572078 0.030 Uiso 1 1 calc R . . . .
C17 C 0.3937(2) 0.32243(16) 0.22625(12) 0.0289(5) Uani 1 1 d . U . . .
C18 C 0.5162(2) 0.34617(19) 0.24368(13) 0.0362(6) Uani 1 1 d . U . . .
H18 H 0.538640 0.351678 0.290921 0.043 Uiso 1 1 calc R . . . .
C19 C 0.6049(3) 0.3617(2) 0.19331(15) 0.0485(8) Uani 1 1 d . U . . .
H19 H 0.687739 0.377652 0.206002 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5733(3) 0.3540(3) 0.12428(16) 0.0594(10) Uani 1 1 d . U . . .
H20 H 0.634061 0.364723 0.089450 0.071 Uiso 1 1 calc R . . . .
C21 C 0.4525(3) 0.3307(3) 0.10643(15) 0.0574(10) Uani 1 1 d . U . . .
H21 H 0.430606 0.325677 0.059075 0.069 Uiso 1 1 calc R . . . .
C22 C 0.3633(3) 0.3147(2) 0.15650(13) 0.0418(7) Uani 1 1 d . U . . .
H22 H 0.280889 0.298282 0.143383 0.050 Uiso 1 1 calc R . . . .
C23 C -0.0862(2) 0.62738(13) 0.34926(11) 0.0232(4) Uani 1 1 d . U . . .
C24 C -0.1785(2) 0.59606(16) 0.30616(13) 0.0319(5) Uani 1 1 d . U . . .
H24 H -0.157241 0.579824 0.260612 0.038 Uiso 1 1 calc R . . . .
C25 C -0.3018(3) 0.5884(2) 0.32942(16) 0.0463(7) Uani 1 1 d . U . . .
H25 H -0.363986 0.565653 0.300026 0.056 Uiso 1 1 calc R . . . .
C26 C -0.3348(3) 0.6135(2) 0.39466(17) 0.0492(8) Uani 1 1 d . U . . .
H26 H -0.419580 0.608739 0.409885 0.059 Uiso 1 1 calc R . . . .
C27 C -0.2442(3) 0.64556(19) 0.43812(15) 0.0398(6) Uani 1 1 d . U . . .
H27 H -0.266948 0.663213 0.483062 0.048 Uiso 1 1 calc R . . . .
C28 C -0.1203(2) 0.65190(16) 0.41589(12) 0.0298(5) Uani 1 1 d . U . . .
H28 H -0.058017 0.673035 0.446081 0.036 Uiso 1 1 calc R . . . .
C29 C -0.0283(2) 0.37985(13) 0.41399(11) 0.0219(4) Uani 1 1 d . U . . .
C30 C -0.1209(2) 0.32125(14) 0.37681(12) 0.0254(4) Uani 1 1 d . U . . .
C31 C 0.0619(2) 0.33986(16) 0.46496(12) 0.0318(5) Uani 1 1 d . U . . .
H31A H 0.109104 0.297449 0.441349 0.048 Uiso 1 1 calc GR . . . .
H31B H 0.013587 0.316576 0.503147 0.048 Uiso 1 1 calc GR . . . .
H31C H 0.120842 0.379908 0.483088 0.048 Uiso 1 1 calc GR . . . .
C32 C -0.0959(3) 0.44889(15) 0.44952(13) 0.0357(6) Uani 1 1 d . U . . .
H32A H -0.034089 0.489275 0.463840 0.054 Uiso 1 1 calc GR . . . .
H32B H -0.140821 0.428752 0.490182 0.054 Uiso 1 1 calc GR . . . .
H32C H -0.156295 0.473121 0.417422 0.054 Uiso 1 1 calc GR . . . .
C33 C -0.0602(3) 0.24032(15) 0.36121(14) 0.0353(6) Uani 1 1 d . U . . .
H33A H -0.116307 0.208892 0.331474 0.053 Uiso 1 1 calc GR . . . .
H33B H -0.045799 0.211303 0.404487 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.020457 0.248777 0.337642 0.053 Uiso 1 1 calc GR . . . .
C34 C -0.2435(3) 0.3075(2) 0.41570(15) 0.0396(6) Uani 1 1 d . U . . .
H34A H -0.289306 0.358350 0.419705 0.059 Uiso 1 1 calc GR . . . .
H34B H -0.224823 0.286790 0.461914 0.059 Uiso 1 1 calc GR . . . .
H34C H -0.295340 0.268658 0.390563 0.059 Uiso 1 1 calc GR . . . .
O5 O 0.25610(15) 0.50755(10) 0.25450(8) 0.0245(3) Uani 1 1 d D U . . .
C35A C 0.3564(10) 0.5671(7) 0.2477(6) 0.041(2) Uani 0.576(15) 1 d D U P A 1
H35A H 0.423193 0.558515 0.282627 0.049 Uiso 0.576(15) 1 calc R . P A 1
H35B H 0.322939 0.622181 0.252374 0.049 Uiso 0.576(15) 1 calc R . P A 1
C36A C 0.4064(6) 0.5520(7) 0.1746(3) 0.0435(19) Uani 0.576(15) 1 d D U P A 1
H36A H 0.454197 0.598681 0.156906 0.052 Uiso 0.576(15) 1 calc R . P A 1
H36B H 0.460328 0.503635 0.172659 0.052 Uiso 0.576(15) 1 calc R . P A 1
C37A C 0.2835(12) 0.5400(9) 0.1351(5) 0.0344(19) Uani 0.576(15) 1 d D U P A 1
H37A H 0.246782 0.592052 0.121058 0.041 Uiso 0.576(15) 1 calc R . P A 1
H37B H 0.296970 0.506607 0.093515 0.041 Uiso 0.576(15) 1 calc R . P A 1
C35B C 0.3802(11) 0.5437(7) 0.2499(7) 0.029(2) Uani 0.424(15) 1 d D U P A 2
H35C H 0.446950 0.502321 0.246874 0.034 Uiso 0.424(15) 1 calc R . P A 2
H35D H 0.397249 0.578734 0.290107 0.034 Uiso 0.424(15) 1 calc R . P A 2
C36B C 0.3715(13) 0.5918(9) 0.1839(5) 0.052(3) Uani 0.424(15) 1 d D U P A 2
H36C H 0.327187 0.643275 0.191431 0.063 Uiso 0.424(15) 1 calc R . P A 2
H36D H 0.456137 0.602611 0.164376 0.063 Uiso 0.424(15) 1 calc R . P A 2
C37B C 0.2970(19) 0.5373(15) 0.1381(8) 0.048(4) Uani 0.424(15) 1 d D U P A 2
H37C H 0.352117 0.496353 0.116673 0.057 Uiso 0.424(15) 1 calc R . P A 2
H37D H 0.254330 0.567997 0.101136 0.057 Uiso 0.424(15) 1 calc R . P A 2
C38 C 0.2000(2) 0.49786(15) 0.18641(10) 0.0277(4) Uani 1 1 d D U . . .
H38A H 0.114340 0.521464 0.185641 0.033 Uiso 0.576(15) 1 calc R . P A 1
H38B H 0.193257 0.440244 0.174707 0.033 Uiso 0.576(15) 1 calc R . P A 1
H38C H 0.117419 0.525366 0.183593 0.033 Uiso 0.424(15) 1 calc R . P A 2
H38D H 0.188443 0.440474 0.174997 0.033 Uiso 0.424(15) 1 calc R . P A 2
B13 B -0.0317(2) 0.39899(15) 0.28984(12) 0.0222(4) Uani 1 1 d . . . . .
H13A H 0.034(3) 0.3591(18) 0.2530(16) 0.036(8) Uiso 1 1 d . . . . .
H13B H -0.043(3) 0.458(2) 0.2656(16) 0.043(9) Uiso 1 1 d . . . . .


_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
Mg O3 1.9695(16) . ?
Mg N1 2.1628(19) . ?
Mg N2 2.1107(18) . ?
Mg N3 2.1734(19) . ?
Mg O5 2.0947(16) . ?
O1 C2 1.455(3) . ?
O1 C3 1.366(3) . ?
O2 C10 1.365(2) . ?
O2 C11 1.455(3) . ?
O3 C29 1.447(2) . ?
O3 B13 1.538(3) . ?
O4 C30 1.419(3) . ?
O4 B13 1.459(3) . ?
N1 C1 1.480(3) . ?
N1 C3 1.290(3) . ?
N2 C5 1.386(3) . ?
N2 C8 1.383(3) . ?
N3 C10 1.297(3) . ?
N3 C12 1.492(3) . ?
C1 C2 1.533(3) . ?
C1 C17 1.514(3) . ?
C3 C4 1.424(3) . ?
C4 C5 1.360(3) . ?
C5 C6 1.473(3) . ?
C6 C7 1.391(3) . ?
C6 C13 1.392(3) . ?
C7 C8 1.479(3) . ?
C7 C16 1.385(3) . ?
C8 C9 1.360(3) . ?
C9 C10 1.428(3) . ?
C11 C12 1.532(3) . ?
C12 C23 1.515(3) . ?
C13 C14 1.392(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.393(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.395(3) . ?
C18 C19 1.380(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.383(5) . ?
C21 C22 1.381(4) . ?
C23 C24 1.389(3) . ?
C23 C28 1.401(3) . ?
C24 C25 1.390(4) . ?
C25 C26 1.376(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.388(4) . ?
C29 C30 1.562(3) . ?
C29 C31 1.528(3) . ?
C29 C32 1.521(3) . ?
C30 C33 1.526(4) . ?
C30 C34 1.520(3) . ?
O5 C35A 1.461(9) . ?
O5 C35B 1.451(12) . ?
O5 C38 1.456(3) . ?
C35A C36A 1.532(11) . ?
C36A C37A 1.524(11) . ?
C37A C38 1.505(11) . ?
C35B C36B 1.513(13) . ?
C36B C37B 1.496(16) . ?
C37B C38 1.538(13) . ?

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
O3 Mg N1 91.06(7) . . ?
O3 Mg N2 126.76(7) . . ?
O3 Mg N3 100.41(7) . . ?
O3 Mg O5 113.49(7) . . ?
N1 Mg N3 168.53(7) . . ?
N2 Mg N1 86.15(7) . . ?
N2 Mg N3 86.79(7) . . ?
O5 Mg N1 90.90(7) . . ?
O5 Mg N2 119.70(7) . . ?
O5 Mg N3 84.77(7) . . ?
C3 O1 C2 105.10(17) . . ?
C10 O2 C11 104.95(16) . . ?
C29 O3 Mg 131.47(13) . . ?
C29 O3 B13 108.73(15) . . ?
B13 O3 Mg 119.72(12) . . ?
C30 O4 B13 107.93(16) . . ?
C1 N1 Mg 127.87(14) . . ?
C3 N1 Mg 124.65(14) . . ?
C3 N1 C1 106.58(18) . . ?
C5 N2 Mg 125.73(14) . . ?
C8 N2 Mg 126.47(14) . . ?
C8 N2 C5 107.75(16) . . ?
C10 N3 Mg 124.87(14) . . ?
C10 N3 C12 106.67(17) . . ?
C12 N3 Mg 126.66(13) . . ?
N1 C1 C2 102.29(17) . . ?
N1 C1 C17 110.45(19) . . ?
C17 C1 C2 112.3(2) . . ?
O1 C2 C1 103.31(18) . . ?
O1 C3 C4 115.31(19) . . ?
N1 C3 O1 116.76(19) . . ?
N1 C3 C4 127.8(2) . . ?
C5 C4 C3 123.94(19) . . ?
N2 C5 C6 109.63(18) . . ?
C4 C5 N2 127.24(19) . . ?
C4 C5 C6 123.12(19) . . ?
C7 C6 C5 106.55(17) . . ?
C7 C6 C13 121.4(2) . . ?
C13 C6 C5 131.9(2) . . ?
C6 C7 C8 106.73(17) . . ?
C16 C7 C6 121.2(2) . . ?
C16 C7 C8 132.0(2) . . ?
N2 C8 C7 109.33(17) . . ?
C9 C8 N2 127.36(18) . . ?
C9 C8 C7 123.25(19) . . ?
C8 C9 C10 124.31(19) . . ?
O2 C10 C9 115.27(18) . . ?
N3 C10 O2 116.38(19) . . ?
N3 C10 C9 128.35(19) . . ?
O2 C11 C12 103.25(16) . . ?
N3 C12 C11 101.95(17) . . ?
N3 C12 C23 112.42(16) . . ?
C23 C12 C11 112.88(18) . . ?
C14 C13 C6 117.3(2) . . ?
C15 C14 C13 121.3(2) . . ?
C14 C15 C16 121.2(2) . . ?
C7 C16 C15 117.7(2) . . ?
C18 C17 C1 121.2(2) . . ?
C22 C17 C1 120.4(2) . . ?
C22 C17 C18 118.3(2) . . ?
C19 C18 C17 121.0(2) . . ?
C18 C19 C20 120.0(3) . . ?
C21 C20 C19 119.5(3) . . ?
C22 C21 C20 120.9(3) . . ?
C21 C22 C17 120.2(3) . . ?
C24 C23 C12 119.8(2) . . ?
C24 C23 C28 118.8(2) . . ?
C28 C23 C12 121.5(2) . . ?
C23 C24 C25 120.2(3) . . ?
C26 C25 C24 120.6(3) . . ?
C25 C26 C27 120.0(3) . . ?
C26 C27 C28 119.9(3) . . ?
C27 C28 C23 120.6(3) . . ?
O3 C29 C30 102.11(16) . . ?
O3 C29 C31 109.12(17) . . ?
O3 C29 C32 108.26(17) . . ?
C31 C29 C30 114.75(19) . . ?
C32 C29 C30 112.7(2) . . ?
C32 C29 C31 109.5(2) . . ?
O4 C30 C29 103.28(17) . . ?
O4 C30 C33 109.14(19) . . ?
O4 C30 C34 109.1(2) . . ?
C33 C30 C29 112.29(19) . . ?
C34 C30 C29 113.8(2) . . ?
C34 C30 C33 109.0(2) . . ?
C35A O5 Mg 118.4(4) . . ?
C35B O5 Mg 114.5(5) . . ?
C35B O5 C38 111.2(6) . . ?
C38 O5 Mg 133.88(13) . . ?
C38 O5 C35A 106.9(5) . . ?
O5 C35A C36A 103.0(7) . . ?
C37A C36A C35A 100.9(8) . . ?
C38 C37A C36A 103.5(7) . . ?
O5 C35B C36B 102.5(8) . . ?
C37B C36B C35B 102.2(12) . . ?
C36B C37B C38 104.7(10) . . ?
O5 C38 C37A 107.8(4) . . ?
O5 C38 C37B 103.3(7) . . ?
O4 B13 O3 103.31(17) . . ?

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
Mg O3 C29 C30 -163.33(14) . . . . ?
Mg O3 C29 C31 -41.5(3) . . . . ?
Mg O3 C29 C32 77.6(2) . . . . ?
Mg O3 B13 O4 -175.48(13) . . . . ?
Mg N1 C1 C2 -149.48(16) . . . . ?
Mg N1 C1 C17 90.8(2) . . . . ?
Mg N1 C3 O1 161.52(15) . . . . ?
Mg N1 C3 C4 -22.4(3) . . . . ?
Mg N2 C5 C4 -1.3(3) . . . . ?
Mg N2 C5 C6 177.35(13) . . . . ?
Mg N2 C8 C7 -177.43(13) . . . . ?
Mg N2 C8 C9 -0.1(3) . . . . ?
Mg N3 C10 O2 162.08(15) . . . . ?
Mg N3 C10 C9 -18.0(3) . . . . ?
Mg N3 C12 C11 -147.23(15) . . . . ?
Mg N3 C12 C23 91.6(2) . . . . ?
Mg O5 C35A C36A 155.7(7) . . . . ?
Mg O5 C35B C36B -159.2(10) . . . . ?
Mg O5 C38 C37A 179.9(7) . . . . ?
Mg O5 C38 C37B -176.0(11) . . . . ?
O1 C3 C4 C5 179.0(2) . . . . ?
O2 C11 C12 N3 -25.1(2) . . . . ?
O2 C11 C12 C23 95.7(2) . . . . ?
O3 C29 C30 O4 -35.4(2) . . . . ?
O3 C29 C30 C33 82.1(2) . . . . ?
O3 C29 C30 C34 -153.5(2) . . . . ?
N1 C1 C2 O1 -23.9(2) . . . . ?
N1 C1 C17 C18 40.9(3) . . . . ?
N1 C1 C17 C22 -142.2(2) . . . . ?
N1 C3 C4 C5 2.8(4) . . . . ?
N2 C5 C6 C7 0.2(2) . . . . ?
N2 C5 C6 C13 -175.6(2) . . . . ?
N2 C8 C9 C10 0.7(4) . . . . ?
N3 C12 C23 C24 -123.0(2) . . . . ?
N3 C12 C23 C28 58.3(3) . . . . ?
C1 N1 C3 O1 -8.3(3) . . . . ?
C1 N1 C3 C4 167.8(2) . . . . ?
C1 C17 C18 C19 177.1(3) . . . . ?
C1 C17 C22 C21 -177.4(3) . . . . ?
C2 O1 C3 N1 -8.0(3) . . . . ?
C2 O1 C3 C4 175.4(2) . . . . ?
C2 C1 C17 C18 -72.6(3) . . . . ?
C2 C1 C17 C22 104.4(3) . . . . ?
C3 O1 C2 C1 19.8(2) . . . . ?
C3 N1 C1 C2 19.9(2) . . . . ?
C3 N1 C1 C17 -99.8(2) . . . . ?
C3 C4 C5 N2 10.5(4) . . . . ?
C3 C4 C5 C6 -168.0(2) . . . . ?
C4 C5 C6 C7 179.0(2) . . . . ?
C4 C5 C6 C13 3.1(4) . . . . ?
C5 N2 C8 C7 0.1(2) . . . . ?
C5 N2 C8 C9 177.4(2) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C5 C6 C7 C16 -177.39(19) . . . . ?
C5 C6 C13 C14 176.4(2) . . . . ?
C6 C7 C8 N2 0.0(2) . . . . ?
C6 C7 C8 C9 -177.4(2) . . . . ?
C6 C7 C16 C15 0.1(3) . . . . ?
C6 C13 C14 C15 -0.3(3) . . . . ?
C7 C6 C13 C14 1.0(3) . . . . ?
C7 C8 C9 C10 177.7(2) . . . . ?
C8 N2 C5 C4 -178.9(2) . . . . ?
C8 N2 C5 C6 -0.2(2) . . . . ?
C8 C7 C16 C15 -176.3(2) . . . . ?
C8 C9 C10 O2 -170.5(2) . . . . ?
C8 C9 C10 N3 9.6(4) . . . . ?
C10 O2 C11 C12 23.7(2) . . . . ?
C10 N3 C12 C11 18.0(2) . . . . ?
C10 N3 C12 C23 -103.2(2) . . . . ?
C11 O2 C10 N3 -13.7(3) . . . . ?
C11 O2 C10 C9 166.37(19) . . . . ?
C11 C12 C23 C24 122.4(2) . . . . ?
C11 C12 C23 C28 -56.4(3) . . . . ?
C12 N3 C10 O2 -3.5(3) . . . . ?
C12 N3 C10 C9 176.5(2) . . . . ?
C12 C23 C24 C25 -179.7(2) . . . . ?
C12 C23 C28 C27 178.3(2) . . . . ?
C13 C6 C7 C8 176.26(19) . . . . ?
C13 C6 C7 C16 -1.0(3) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C7 0.6(3) . . . . ?
C16 C7 C8 N2 176.8(2) . . . . ?
C16 C7 C8 C9 -0.6(4) . . . . ?
C17 C1 C2 O1 94.5(2) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C17 C22 C21 -0.4(5) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C21 C22 C17 0.5(6) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C24 C23 C28 C27 -0.5(4) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C23 1.1(4) . . . . ?
C28 C23 C24 C25 -0.9(4) . . . . ?
C29 O3 B13 O4 1.7(2) . . . . ?
C30 O4 B13 O3 -25.7(2) . . . . ?
C31 C29 C30 O4 -153.27(19) . . . . ?
C31 C29 C30 C33 -35.8(3) . . . . ?
C31 C29 C30 C34 88.6(3) . . . . ?
C32 C29 C30 O4 80.5(2) . . . . ?
C32 C29 C30 C33 -162.02(19) . . . . ?
C32 C29 C30 C34 -37.5(3) . . . . ?
O5 C35A C36A C37A 42.2(13) . . . . ?
O5 C35B C36B C37B -39.0(18) . . . . ?
C35A O5 C38 C37A 10.9(9) . . . . ?
C35A C36A C37A C38 -35.1(13) . . . . ?
C36A C37A C38 O5 16.0(11) . . . . ?
C35B O5 C38 C37B -4.0(12) . . . . ?
C35B C36B C37B C38 37(2) . . . . ?
C36B C37B C38 O5 -21.1(19) . . . . ?
C38 O5 C35A C36A -33.3(10) . . . . ?
C38 O5 C35B C36B 27.1(13) . . . . ?
B13 O3 C29 C30 19.9(2) . . . . ?
B13 O3 C29 C31 141.74(19) . . . . ?
B13 O3 C29 C32 -99.2(2) . . . . ?
B13 O4 C30 C29 38.3(2) . . . . ?
B13 O4 C30 C33 -81.3(2) . . . . ?
B13 O4 C30 C34 159.7(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 1.112
_oxdiff_exptl_absorpt_empirical_full_min 0.885
_cell_oxdiff_length_a            10.6038(3)
_cell_oxdiff_length_b            16.6790(3)
_cell_oxdiff_length_c            19.3767(5)
_cell_oxdiff_angle_alpha         89.9895(18)
_cell_oxdiff_angle_beta          90.043(2)
_cell_oxdiff_angle_gamma         90.0390(18)
_cell_oxdiff_volume              3426.98(14)
_cell_oxdiff_measurement_reflns_used 28087
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'



####################################################################### 
# 
# 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_ga_vv35
_database_code_depnum_ccdc_archive 'CCDC 1961880'
loop_
_audit_author_name
_audit_author_address
'H. Wadepohl'
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09

_audit_block_code                ga_vv35
_audit_block_refno               3197
_audit_block_usercomment         'VV636, irregular, bronze'


_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C44 H46 F Mg N3 O5'
_chemical_formula_sum            'C44 H46 F Mg N3 O5'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         740.15
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_chemical_absolute_configuration ad
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            bronze
_diffrn_ambient_temperature      120(1)
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_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.
;

_cell_length_a                   9.5675(4)
_cell_length_b                   9.7347(4)
_cell_length_c                   11.4970(3)
_cell_angle_alpha                65.663(3)
_cell_angle_beta                 88.065(3)
_cell_angle_gamma                84.019(3)
_cell_volume                     970.28(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16003
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.5300
_cell_measurement_theta_min      4.2080
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 3 -2 0.0233
-4 2 -4 0.0413
1 -1 -7 0.0491
-3 5 2 0.0366
-3 2 6 0.0453
6 0 -3 0.0289
1 0 7 0.0633
-1 -6 -5 0.0575
-3 -6 -1 0.0444
5 -2 2 0.0442
6 1 0 0.0298
0 6 5 0.0428
5 -3 1 0.0472
-5 3 1 0.0330
-2 6 4 0.0384
3 6 2 0.0333
3 3 -3 0.0214
6 0 1 0.0320
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.078
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
4.4034 3.4462 -1.9174 0.8845 0.1636 -0.4368
-3.8183 1.6476 -4.0347 0.1983 0.8416 0.5024
0.8425 -1.0359 -7.1404 0.2101 0.8743 -0.4375
-2.6350 5.3874 2.0927 0.5728 0.1109 0.8122
-3.2101 2.1916 6.2407 -0.1377 -0.5640 0.8142
5.5557 0.3215 -2.9301 0.5203 0.0936 -0.8488
1.1892 -0.0636 6.6262 -0.2315 -0.9709 0.0619
-0.8806 -6.0013 -5.0263 -0.7522 0.4614 -0.4704
-3.2677 -5.5629 -1.4206 -0.9916 0.1287 0.0162
5.2493 -1.6212 1.9164 -0.0123 -0.6348 -0.7725
6.1598 1.4356 0.4472 0.5783 -0.3493 -0.7373
-0.0920 5.9368 5.0946 0.6796 -0.4178 0.6030
5.0909 -2.5983 0.5829 -0.1128 -0.4889 -0.8650
-5.2243 2.7711 0.6523 0.0763 0.3367 0.9385
-2.2908 5.5221 3.7379 0.5414 -0.1262 0.8312
3.4108 5.5881 2.1302 0.9726 -0.2321 -0.0095
3.4861 3.3567 -3.0078 0.8630 0.3603 -0.3541
6.0225 -0.4740 0.8445 0.2589 -0.4817 -0.8372

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23936
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.030
_diffrn_reflns_theta_min         4.221
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  21.00   1.00    5.00    --    0.00 -57.00 -30.00   90
  2  ω    -21.00  69.00   1.00    5.00    --    0.00  57.00-120.00   90
  3  ω    -21.00  69.00   1.00    5.00    --    0.00  57.00 120.00   90
  4  ω    -35.00  14.00   1.00    5.00    --   10.00 106.00 133.46   49
  5  ω    -39.00   4.00   1.00    5.00    --   14.00 118.00 -86.04   43
  6  ω    -37.00   1.00   1.00    5.00    --   18.00 122.00  14.40   38
  7  ω    -10.00  17.00   1.00   10.00    --   34.00 103.00  65.76   27
  8  ω     -1.00  27.00   1.00   10.00    --   38.00  93.00-106.78   28
  9  ω      6.00  33.00   1.00   10.00    --   42.00  88.00  88.61   27
 10  ω      6.00  33.00   1.00   10.00    --   42.00  88.00 -77.81   27
 11  ω     13.00  40.00   1.00   10.00    --   46.00  83.00 -42.19   27
 12  ω     17.00  45.00   1.00   10.00    --   50.00  82.00 165.92   28
 13  ω     17.00  45.00   1.00   10.00    --   50.00  82.00  38.45   28
 14  ω     24.00 124.00   1.00   10.00    --   54.00  77.00 150.00  100
 15  ω    -15.00  75.00   1.00   10.00    --   54.00 -57.00  60.00   90
 16  ω     24.00 124.00   1.00   10.00    --   54.00  77.00  90.00  100
 17  ω     24.00 124.00   1.00   10.00    --   54.00  77.00   0.00  100
 18  ω     24.00 124.00   1.00   10.00    --   54.00  77.00 -90.00  100
 19  ω      1.00  96.00   1.00   10.00    --   54.00 -99.00 -30.00   95
 20  ω     23.00 111.00   1.00   10.00    --   54.00-125.00-120.00   88
 21  ω     24.00 124.00   1.00   10.00    --   54.00  77.00 120.00  100
 22  ω     24.00 124.00   1.00   10.00    --   54.00  77.00 -60.00  100
 23  ω     24.00 124.00   1.00   10.00    --   54.00  77.00-120.00  100
 24  ω     23.00 111.00   1.00   10.00    --   54.00-125.00 -60.00   88
 25  ω     24.00 124.00   1.00   10.00    --   54.00  77.00-150.00  100
 26  ω     34.00 126.00   1.00   10.00    --   58.00  67.00  81.54   92
 27  ω     29.00 128.00   1.00   10.00    --   58.00  76.00-173.72   99
 28  ω     29.00 128.00   1.00   10.00    --   58.00  75.00 -21.34   99
 29  ω     37.00 134.00   1.00   10.00    --   62.00  39.00 135.48   97
 30  ω     33.00 132.00   1.00   10.00    --   62.00  76.00 -80.30   99
 31  ω     37.00 136.00   1.00   10.00    --   66.00  76.00-136.16   99
 32  ω     38.00 135.00   1.00   10.00    --   66.00  73.00  53.73   97
 33  ω     39.00 135.00   1.00   10.00    --   66.00  72.00-163.00   96
 34  ω     42.00 140.00   1.00   10.00    --   70.00  74.00 -38.50   98
 35  ω     44.00 139.00   1.00   10.00    --   70.00  70.00  46.23   95
 36  ω     49.00 139.00   1.00   10.00    --   70.00  57.00-142.62   90
 37  ω     51.00 145.00   1.00   10.00    --   74.00  45.00  59.53   94
 38  ω     45.00 144.00   1.00   10.00    --   74.00  76.00 -65.04   99
 39  ω     52.00 142.00   1.00   10.00    --   74.00  61.00 -12.12   90
 40  ω     53.00 146.00   1.00   10.00    --   78.00  69.00 -66.01   93
 41  ω     54.00 146.00   1.00   10.00    --   78.00  67.00 106.32   92
 42  ω     50.00 148.00   1.00   10.00    --   78.00  74.00 140.76   98
 43  ω     64.00 156.00   1.00   20.00    --   86.00  50.00 131.10   92
 44  ω     57.00 100.00   1.00   20.00    --   86.00  76.00-150.13   43
 45  ω    133.00 169.00   1.00   20.00    --   98.00  44.00 147.36   36
 46  ω     80.00 127.00   1.00   20.00    --   98.00  44.00 147.36   47
 47  ω    134.00 160.00   1.00   20.00    --  108.00  64.00 -90.00   26
 48  ω     85.00 116.00   1.00   20.00    --  108.00  64.00 -90.00   31
 49  ω    132.00 158.00   1.00   20.00    --  108.00  77.00 120.00   26
 50  ω     78.00 104.00   1.00   20.00    --  108.00  77.00 120.00   26
 51  ω    111.00 178.00   1.00   20.00    --  108.00  77.00 -60.00   67
 52  ω     78.00 104.00   1.00   20.00    --  108.00  77.00 -60.00   26
 53  ω     86.00 177.00   1.00   20.00    --  108.00  48.00 -15.08   91
 54  ω     79.00 176.00   1.00   20.00    --  108.00  77.00-150.00   97
 55  ω     83.00 113.00   1.00   20.00    --  108.00-111.00   0.00   30
 56  ω    146.00 172.00   1.00   20.00    --  108.00  77.00   0.00   26
 57  ω     78.00 113.00   1.00   20.00    --  108.00  77.00   0.00   35
 58  ω     85.00 111.00   1.00   20.00    --  108.00  64.00  60.00   26
 59  ω     86.00 112.00   1.00   20.00    --  108.00  38.00 -30.00   26
 60  ω     82.00 157.00   1.00   20.00    --  108.00  38.00 -60.00   75
 61  ω     84.00 109.00   1.00   20.00    --  108.00  38.00-180.00   25
 62  ω     88.00 170.00   1.00   20.00    --  108.00  64.00  90.00   82
 63  ω     88.00 114.00   1.00   20.00    --  108.00  64.00 -30.00   26
 64  ω     79.00 105.00   1.00   20.00    --  108.00  77.00 -90.00   26
 65  ω    136.00 177.00   1.00   20.00    --  108.00  77.00 150.00   41
 66  ω     88.00 116.00   1.00   20.00    --  108.00  64.00 150.00   28
 67  ω     79.00 105.00   1.00   20.00    --  108.00  77.00 150.00   26
 68  ω     86.00 116.00   1.00   20.00    --  108.00  64.00 -60.00   30
 69  ω     42.00 109.00   1.00   20.00    --  108.00 -92.00-150.00   67
 70  ω     59.00 106.00   1.00   20.00    --  108.00-111.00 120.00   47
 71  ω     37.00  69.00   1.00   20.00    --  108.00 -92.00  60.00   32
 72  ω     86.00 112.00   1.00   20.00    --  108.00  64.00   0.00   26
 73  ω     85.00 142.00   1.00   20.00    --  108.00  64.00  30.00   57
 74  ω    117.00 178.00   1.00   20.00    --  108.00  77.00-120.00   61
 75  ω     81.00 106.00   1.00   20.00    --  108.00  77.00-120.00   25
 76  ω     93.00 124.00   1.00   20.00    --  108.00  50.00-180.00   31
 77  ω     79.00 137.00   1.00   20.00    --  108.00 -77.00-150.00   58
 78  ω     40.00  71.00   1.00   20.00    --  108.00 -77.00-150.00   31
 79  ω    124.00 177.00   1.00   20.00    --  108.00  77.00  60.00   53
 80  ω     79.00 157.00   1.00   20.00    --  108.00  77.00-180.00   78
 81  ω     78.00 104.00   1.00   20.00    --  108.00  77.00  60.00   26
 82  ω     82.00 108.00   1.00   20.00    --  108.00  77.00  90.00   26
 83  ω    122.00 176.00   1.00   20.00    --  108.00  77.00  30.00   54
 84  ω     88.00 115.00   1.00   20.00    --  108.00  64.00-120.00   27
 85  ω     78.00 104.00   1.00   20.00    --  108.00  77.00  30.00   26
 86  ω     83.00 120.00   1.00   20.00    --  108.00  38.00  90.00   37
 87  ω     78.00 104.00   1.00   20.00    --  108.00  77.00 -30.00   26
 88  ω     37.00 108.00   1.00   20.00    --  108.00 -92.00   0.00   71
 89  ω     38.00 108.00   1.00   20.00    --  108.00 -92.00 150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0613145000
_diffrn_orient_matrix_UB_12      0.1535831000
_diffrn_orient_matrix_UB_13      -0.0444680000
_diffrn_orient_matrix_UB_21      -0.0573888000
_diffrn_orient_matrix_UB_22      0.0452573000
_diffrn_orient_matrix_UB_23      -0.1357860000
_diffrn_orient_matrix_UB_31      -0.1384266000
_diffrn_orient_matrix_UB_32      0.0695083000
_diffrn_orient_matrix_UB_33      0.0348555000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                6573
_reflns_number_total             6787
_reflns_odcompleteness_completeness 99.94
_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 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 2912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.031
_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)+(0.0329P)²+0.1299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0631
_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
2. Restrained distances
 O5A-C51A \\sim O5A-C54A \\sim O5B-C51B \\sim O5B-C54B
 with sigma of 0.01
 C51A-C52A \\sim C53A-C54A \\sim C51B-C52B \\sim C53B-C54B
 with sigma of 0.01
 C52A-C53A \\sim C52B-C53B
 with sigma of 0.01
 C51A-C53A \\sim C54A-C52A \\sim C51B-C53B \\sim C54B-C52B
 with sigma of 0.02
 O5A-C52A \\sim O5B-C52B \\sim O5A-C53A \\sim O5B-C53B
 with sigma of 0.02
 Mg-O5A \\sim Mg-O5B \\sim Mg-O4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C35 \\sim C36 \\sim C37 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C51B \\sim C52B \\sim C53B \\sim
C54B \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5A \\sim O5B: within 1A with
sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O5A, C51A, C52A, C53A, C54A, O5B, C51B, C52B, C53B, C54B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O5B)=Sof(C51B)=Sof(H51C)=Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=
 Sof(C53B)=Sof(H53C)=Sof(H53D)=Sof(C54B)=Sof(H54C)=Sof(H54D)=1-FVAR(1)
 Sof(O5A)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(C52A)=Sof(H52A)=Sof(H52B)=
 Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(C54A)=Sof(H54A)=Sof(H54B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C51A(H51A,H51B), C52A(H52A,H52B), C53A(H53A,H53B), C54A(H54A,
 H54B), C51B(H51C,H51D), C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C35(H35), C36(H36)
6.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Mg Mg 0.50608(7) 0.11491(7) 0.83090(6) 0.01808(14) Uani 1 1 d D . . . .
F F 0.3083(2) 0.96707(17) 0.37902(18) 0.0648(5) Uani 1 1 d . . . . .
O1 O 0.51472(17) 0.36362(17) 1.07199(15) 0.0305(3) Uani 1 1 d . U . . .
O2 O 0.65902(16) -0.28162(15) 0.75387(13) 0.0250(3) Uani 1 1 d . U . . .
O3 O 0.38376(15) 0.25510(16) 0.69232(13) 0.0258(3) Uani 1 1 d . U . . .
O4 O 0.68512(14) 0.23832(15) 0.75822(13) 0.0227(3) Uani 1 1 d D U . . .
N1 N 0.45927(17) 0.25132(18) 0.94457(15) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.63794(17) -0.03657(18) 0.99808(15) 0.0193(3) Uani 1 1 d . . . . .
N3 N 0.59169(18) -0.04891(18) 0.74858(14) 0.0201(3) Uani 1 1 d . . . . .
C1 C 0.3667(2) 0.3945(2) 0.9018(2) 0.0236(4) Uani 1 1 d . U . . .
H1 H 0.375339 0.452296 0.807467 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4282(2) 0.4800(2) 0.9720(2) 0.0305(5) Uani 1 1 d . U . . .
H2A H 0.485085 0.559403 0.913682 0.037 Uiso 1 1 calc R . . . .
H2B H 0.352492 0.527506 1.008192 0.037 Uiso 1 1 calc R . . . .
C3 C 0.5323(2) 0.2426(2) 1.03968(19) 0.0225(4) Uani 1 1 d . U . . .
C4 C 0.6306(2) 0.1214(2) 1.11858(18) 0.0242(4) Uani 1 1 d . U . . .
H4 H 0.668100 0.129279 1.190838 0.029 Uiso 1 1 calc R . . . .
C5 C 0.6746(2) -0.0039(2) 1.09831(17) 0.0208(4) Uani 1 1 d . U . . .
C6 C 0.7715(2) -0.1285(2) 1.18631(18) 0.0223(4) Uani 1 1 d . U . . .
C7 C 0.8424(2) -0.1480(2) 1.29684(19) 0.0274(5) Uani 1 1 d . U . . .
H7 H 0.831615 -0.072653 1.329817 0.033 Uiso 1 1 calc R . . . .
C8 C 0.9290(2) -0.2811(3) 1.3569(2) 0.0304(5) Uani 1 1 d . U . . .
H8 H 0.978613 -0.297035 1.432320 0.036 Uiso 1 1 calc R . . . .
C9 C 0.9450(2) -0.3919(2) 1.3090(2) 0.0304(5) Uani 1 1 d . U . . .
H9 H 1.004593 -0.482349 1.352615 0.037 Uiso 1 1 calc R . . . .
C10 C 0.8750(2) -0.3719(2) 1.19826(19) 0.0260(4) Uani 1 1 d . U . . .
H10 H 0.886695 -0.446586 1.164663 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7873(2) -0.2388(2) 1.13837(18) 0.0217(4) Uani 1 1 d . U . . .
C12 C 0.7030(2) -0.1771(2) 1.01934(18) 0.0199(4) Uani 1 1 d . U . . .
C13 C 0.6975(2) -0.2528(2) 0.94259(19) 0.0221(4) Uani 1 1 d . U . . .
H13 H 0.731937 -0.356952 0.976641 0.027 Uiso 1 1 calc R . . . .
C14 C 0.6437(2) -0.1865(2) 0.81543(18) 0.0204(4) Uani 1 1 d . U . . .
C15 C 0.5861(2) -0.1988(2) 0.6330(2) 0.0268(5) Uani 1 1 d . U . . .
H15A H 0.489826 -0.229005 0.636625 0.032 Uiso 1 1 calc R . . . .
H15B H 0.637727 -0.215547 0.563116 0.032 Uiso 1 1 calc R . . . .
C16 C 0.5827(2) -0.0329(2) 0.61446(18) 0.0225(4) Uani 1 1 d . U . . .
H16 H 0.491636 0.024821 0.574148 0.027 Uiso 1 1 calc R . . . .
C17 C 0.2140(2) 0.3721(2) 0.9357(2) 0.0241(4) Uani 1 1 d . U . . .
C18 C 0.1717(3) 0.2438(3) 1.0343(2) 0.0330(5) Uani 1 1 d . U . . .
H18 H 0.239071 0.161756 1.080576 0.040 Uiso 1 1 calc R . . . .
C19 C 0.0298(3) 0.2355(3) 1.0656(3) 0.0413(6) Uani 1 1 d . U . . .
H19 H 0.001035 0.146980 1.132912 0.050 Uiso 1 1 calc R . . . .
C20 C -0.0690(3) 0.3535(3) 1.0002(3) 0.0423(6) Uani 1 1 d . U . . .
H20 H -0.165257 0.346773 1.022855 0.051 Uiso 1 1 calc R . . . .
C21 C -0.0282(3) 0.4813(3) 0.9020(2) 0.0403(6) Uani 1 1 d . U . . .
H21 H -0.096167 0.563025 0.856430 0.048 Uiso 1 1 calc R . . . .
C22 C 0.1121(3) 0.4906(3) 0.8697(2) 0.0327(5) Uani 1 1 d . U . . .
H22 H 0.139617 0.579097 0.801576 0.039 Uiso 1 1 calc R . . . .
C23 C 0.7052(2) 0.0441(2) 0.53665(19) 0.0245(4) Uani 1 1 d . U . . .
C24 C 0.8433(3) -0.0070(3) 0.5784(2) 0.0296(5) Uani 1 1 d . U . . .
H24 H 0.861562 -0.090566 0.658410 0.035 Uiso 1 1 calc R . . . .
C25 C 0.9550(3) 0.0624(3) 0.5049(2) 0.0385(6) Uani 1 1 d . U . . .
H25 H 1.048922 0.026040 0.534344 0.046 Uiso 1 1 calc R . . . .
C26 C 0.9288(3) 0.1851(3) 0.3883(2) 0.0463(7) Uani 1 1 d . U . . .
H26 H 1.004688 0.233894 0.338156 0.056 Uiso 1 1 calc R . . . .
C27 C 0.7924(3) 0.2360(3) 0.3454(2) 0.0435(7) Uani 1 1 d . U . . .
H27 H 0.774522 0.319196 0.265148 0.052 Uiso 1 1 calc R . . . .
C28 C 0.6809(3) 0.1662(2) 0.4188(2) 0.0323(5) Uani 1 1 d . U . . .
H28 H 0.587245 0.202100 0.388384 0.039 Uiso 1 1 calc R . . . .
C29 C 0.3968(2) 0.3280(2) 0.56186(19) 0.0275(5) Uani 1 1 d . U . . .
H29 H 0.492824 0.297853 0.537715 0.033 Uiso 1 1 calc R . . . .
C31 C 0.3766(2) 0.5006(2) 0.51313(19) 0.0270(5) Uani 1 1 d . U . . .
C32 C 0.2690(2) 0.5696(2) 0.5601(2) 0.0293(5) Uani 1 1 d . U . . .
H32 H 0.209943 0.508036 0.624407 0.035 Uiso 1 1 calc R . . . .
C33 C 0.2448(3) 0.7264(3) 0.5158(2) 0.0360(5) Uani 1 1 d . U . . .
H33 H 0.170996 0.772204 0.549218 0.043 Uiso 1 1 calc R . . . .
C34 C 0.3307(3) 0.8125(3) 0.4226(2) 0.0407(6) Uani 1 1 d . U . . .
C35 C 0.4390(3) 0.7509(3) 0.3730(2) 0.0424(6) Uani 1 1 d . U . . .
H35 H 0.497612 0.813709 0.308969 0.051 Uiso 1 1 calc R . . . .
C36 C 0.4613(3) 0.5939(3) 0.4188(2) 0.0364(5) Uani 1 1 d . U . . .
H36 H 0.535761 0.549388 0.384971 0.044 Uiso 1 1 calc R . . . .
C37 C 0.2871(3) 0.2825(3) 0.4926(2) 0.0362(5) Uani 1 1 d . U . . .
H37A H 0.297813 0.172302 0.520537 0.054 Uiso 1 1 calc GR . . . .
H37B H 0.301235 0.331736 0.400242 0.054 Uiso 1 1 calc GR . . . .
H37C H 0.192444 0.314671 0.513075 0.054 Uiso 1 1 calc GR . . . .
C41 C 0.6813(2) 0.3985(2) 0.7225(2) 0.0274(5) Uani 1 1 d . U . . .
H41A H 0.689526 0.420404 0.798699 0.033 Uiso 1 1 calc R . . . .
H41B H 0.592828 0.452171 0.676508 0.033 Uiso 1 1 calc R . . . .
C42 C 0.8064(3) 0.4457(3) 0.6366(2) 0.0388(6) Uani 1 1 d . U . . .
H42A H 0.845406 0.532023 0.644025 0.047 Uiso 1 1 calc R . . . .
H42B H 0.780336 0.474672 0.546319 0.047 Uiso 1 1 calc R . . . .
C43 C 0.9122(3) 0.3039(3) 0.6854(3) 0.0403(6) Uani 1 1 d . U . . .
H43A H 0.944249 0.275320 0.614893 0.048 Uiso 1 1 calc R . . . .
H43B H 0.994951 0.321045 0.725263 0.048 Uiso 1 1 calc R . . . .
C44 C 0.8306(2) 0.1814(3) 0.7839(2) 0.0279(5) Uani 1 1 d . U . . .
H44A H 0.849562 0.084701 0.774301 0.034 Uiso 1 1 calc R . . . .
H44B H 0.856990 0.164386 0.871649 0.034 Uiso 1 1 calc R . . . .
O5A O 0.3329(19) -0.017(3) 0.9169(17) 0.025(3) Uani 0.518(16) 1 d D U P A 1
C51A C 0.2067(13) 0.0003(12) 0.8459(11) 0.045(3) Uani 0.518(16) 1 d D U P A 1
H51A H 0.228858 0.011545 0.757899 0.054 Uiso 0.518(16) 1 calc R . P A 1
H51B H 0.143948 0.089698 0.841940 0.054 Uiso 0.518(16) 1 calc R . P A 1
C52A C 0.1387(9) -0.1461(9) 0.9206(9) 0.046(2) Uani 0.518(16) 1 d D U P A 1
H52A H 0.035740 -0.131364 0.906348 0.055 Uiso 0.518(16) 1 calc R . P A 1
H52B H 0.179630 -0.229207 0.897669 0.055 Uiso 0.518(16) 1 calc R . P A 1
C53A C 0.174(2) -0.176(3) 1.0544(11) 0.063(4) Uani 0.518(16) 1 d D U P A 1
H53A H 0.173419 -0.285176 1.110836 0.076 Uiso 0.518(16) 1 calc R . P A 1
H53B H 0.107401 -0.116525 1.087246 0.076 Uiso 0.518(16) 1 calc R . P A 1
C54A C 0.3215(17) -0.127(3) 1.0461(16) 0.030(3) Uani 0.518(16) 1 d D U P A 1
H54A H 0.333796 -0.082355 1.107712 0.036 Uiso 0.518(16) 1 calc R . P A 1
H54B H 0.393235 -0.214726 1.064230 0.036 Uiso 0.518(16) 1 calc R . P A 1
O5B O 0.347(2) -0.034(3) 0.9117(18) 0.024(3) Uani 0.482(16) 1 d D U P A 2
C51B C 0.2291(13) -0.0488(15) 0.8450(11) 0.042(3) Uani 0.482(16) 1 d D U P A 2
H51C H 0.253329 -0.125982 0.810364 0.051 Uiso 0.482(16) 1 calc R . P A 2
H51D H 0.198340 0.049031 0.773729 0.051 Uiso 0.482(16) 1 calc R . P A 2
C52B C 0.1150(8) -0.0974(14) 0.9446(8) 0.048(2) Uani 0.482(16) 1 d D U P A 2
H52C H 0.059359 -0.008435 0.949641 0.057 Uiso 0.482(16) 1 calc R . P A 2
H52D H 0.050981 -0.159027 0.925192 0.057 Uiso 0.482(16) 1 calc R . P A 2
C53B C 0.1952(17) -0.189(2) 1.0652(9) 0.045(3) Uani 0.482(16) 1 d D U P A 2
H53C H 0.194625 -0.298515 1.087101 0.054 Uiso 0.482(16) 1 calc R . P A 2
H53D H 0.153087 -0.167344 1.136451 0.054 Uiso 0.482(16) 1 calc R . P A 2
C54B C 0.3437(16) -0.144(3) 1.0418(16) 0.028(3) Uani 0.482(16) 1 d D U P A 2
H54C H 0.368647 -0.099935 1.100897 0.033 Uiso 0.482(16) 1 calc R . P A 2
H54D H 0.411187 -0.233790 1.054867 0.033 Uiso 0.482(16) 1 calc R . P A 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
Mg O3 1.9420(15) . ?
Mg O4 2.1402(15) . ?
Mg N1 2.2222(18) . ?
Mg N2 2.2137(17) . ?
Mg N3 2.2426(18) . ?
Mg O5A 2.156(9) . ?
Mg O5B 2.133(11) . ?
F C34 1.371(3) . ?
O1 C2 1.444(3) . ?
O1 C3 1.367(2) . ?
O2 C14 1.373(2) . ?
O2 C15 1.447(2) . ?
O3 C29 1.377(2) . ?
O4 C41 1.437(2) . ?
O4 C44 1.436(3) . ?
N1 C1 1.475(3) . ?
N1 C3 1.286(3) . ?
N2 C5 1.380(2) . ?
N2 C12 1.369(3) . ?
N3 C14 1.292(3) . ?
N3 C16 1.489(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.542(3) . ?
C1 C17 1.514(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.430(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(3) . ?
C5 C6 1.474(3) . ?
C6 C7 1.394(3) . ?
C6 C11 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C11 C12 1.476(3) . ?
C12 C13 1.368(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.422(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.537(3) . ?
C16 H16 1.0000 . ?
C16 C23 1.515(3) . ?
C17 C18 1.385(3) . ?
C17 C22 1.397(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 C28 1.392(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(4) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C31 1.529(3) . ?
C29 C37 1.541(3) . ?
C31 C32 1.385(3) . ?
C31 C36 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(4) . ?
C34 C35 1.368(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.510(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.534(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.528(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5A C51A 1.437(8) . ?
O5A C54A 1.441(8) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.529(8) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C53A 1.487(11) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C54A 1.519(8) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
O5B C51B 1.435(8) . ?
O5B C54B 1.437(8) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.518(9) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.490(11) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.512(8) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?

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
O3 Mg O4 93.51(6) . . ?
O3 Mg N1 91.81(6) . . ?
O3 Mg N2 175.64(7) . . ?
O3 Mg N3 100.69(6) . . ?
O3 Mg O5A 90.2(5) . . ?
O3 Mg O5B 92.8(5) . . ?
O4 Mg N1 87.65(6) . . ?
O4 Mg N2 87.42(6) . . ?
O4 Mg N3 88.82(6) . . ?
O4 Mg O5A 176.0(4) . . ?
N1 Mg N3 167.20(6) . . ?
N2 Mg N1 83.98(6) . . ?
N2 Mg N3 83.58(6) . . ?
O5A Mg N1 90.8(9) . . ?
O5A Mg N2 88.8(5) . . ?
O5A Mg N3 91.9(9) . . ?
O5B Mg O4 172.4(8) . . ?
O5B Mg N1 96.5(9) . . ?
O5B Mg N2 86.7(5) . . ?
O5B Mg N3 85.8(10) . . ?
C3 O1 C2 105.75(15) . . ?
C14 O2 C15 105.16(15) . . ?
C29 O3 Mg 134.83(14) . . ?
C41 O4 Mg 122.80(13) . . ?
C44 O4 Mg 127.27(12) . . ?
C44 O4 C41 105.27(15) . . ?
C1 N1 Mg 124.71(12) . . ?
C3 N1 Mg 125.79(14) . . ?
C3 N1 C1 107.30(16) . . ?
C5 N2 Mg 126.08(13) . . ?
C12 N2 Mg 126.80(12) . . ?
C12 N2 C5 107.07(16) . . ?
C14 N3 Mg 124.50(13) . . ?
C14 N3 C16 106.43(16) . . ?
C16 N3 Mg 128.53(12) . . ?
N1 C1 H1 109.7 . . ?
N1 C1 C2 102.99(16) . . ?
N1 C1 C17 113.40(16) . . ?
C2 C1 H1 109.7 . . ?
C17 C1 H1 109.7 . . ?
C17 C1 C2 111.01(18) . . ?
O1 C2 C1 103.99(16) . . ?
O1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
O1 C3 C4 114.44(17) . . ?
N1 C3 O1 116.95(19) . . ?
N1 C3 C4 128.62(18) . . ?
C3 C4 H4 117.5 . . ?
C5 C4 C3 125.09(17) . . ?
C5 C4 H4 117.5 . . ?
N2 C5 C6 110.00(17) . . ?
C4 C5 N2 127.37(19) . . ?
C4 C5 C6 122.63(17) . . ?
C7 C6 C5 132.5(2) . . ?
C11 C6 C5 106.42(16) . . ?
C11 C6 C7 121.1(2) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(2) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.42(19) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 H10 121.1 . . ?
C6 C11 C10 121.24(18) . . ?
C6 C11 C12 105.96(17) . . ?
C10 C11 C12 132.71(19) . . ?
N2 C12 C11 110.51(16) . . ?
C13 C12 N2 126.82(18) . . ?
C13 C12 C11 122.65(19) . . ?
C12 C13 H13 117.7 . . ?
C12 C13 C14 124.61(18) . . ?
C14 C13 H13 117.7 . . ?
O2 C14 C13 114.06(17) . . ?
N3 C14 O2 116.44(16) . . ?
N3 C14 C13 129.34(17) . . ?
O2 C15 H15A 111.1 . . ?
O2 C15 H15B 111.1 . . ?
O2 C15 C16 103.29(15) . . ?
H15A C15 H15B 109.1 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
N3 C16 C15 101.85(15) . . ?
N3 C16 H16 110.4 . . ?
N3 C16 C23 111.20(15) . . ?
C15 C16 H16 110.4 . . ?
C23 C16 C15 112.44(17) . . ?
C23 C16 H16 110.4 . . ?
C18 C17 C1 123.0(2) . . ?
C18 C17 C22 118.6(2) . . ?
C22 C17 C1 118.29(19) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.1(2) . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C16 121.46(18) . . ?
C24 C23 C28 118.5(2) . . ?
C28 C23 C16 120.0(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
O3 C29 H29 108.6 . . ?
O3 C29 C31 112.92(18) . . ?
O3 C29 C37 110.86(19) . . ?
C31 C29 H29 108.6 . . ?
C31 C29 C37 107.08(17) . . ?
C37 C29 H29 108.6 . . ?
C32 C31 C29 120.24(19) . . ?
C32 C31 C36 117.7(2) . . ?
C36 C31 C29 122.1(2) . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(2) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 121.1 . . ?
C34 C33 C32 117.9(2) . . ?
C34 C33 H33 121.1 . . ?
C33 C34 F 118.3(3) . . ?
C33 C34 C35 122.8(2) . . ?
C35 C34 F 118.9(2) . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.3(2) . . ?
C36 C35 H35 120.8 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(2) . . ?
C35 C36 H36 119.3 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C41 H41A 110.9 . . ?
O4 C41 H41B 110.9 . . ?
O4 C41 C42 104.48(19) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.9 . . ?
C42 C41 H41B 110.9 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C41 C42 C43 103.91(18) . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
C44 C43 C42 104.37(19) . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
O4 C44 C43 105.26(19) . . ?
O4 C44 H44A 110.7 . . ?
O4 C44 H44B 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C51A O5A Mg 121.5(9) . . ?
C51A O5A C54A 110.3(7) . . ?
C54A O5A Mg 128.2(10) . . ?
O5A C51A H51A 110.9 . . ?
O5A C51A H51B 110.9 . . ?
O5A C51A C52A 104.2(8) . . ?
H51A C51A H51B 108.9 . . ?
C52A C51A H51A 110.9 . . ?
C52A C51A H51B 110.9 . . ?
C51A C52A H52A 111.5 . . ?
C51A C52A H52B 111.5 . . ?
H52A C52A H52B 109.3 . . ?
C53A C52A C51A 101.5(8) . . ?
C53A C52A H52A 111.5 . . ?
C53A C52A H52B 111.5 . . ?
C52A C53A H53A 110.9 . . ?
C52A C53A H53B 110.9 . . ?
C52A C53A C54A 104.2(9) . . ?
H53A C53A H53B 108.9 . . ?
C54A C53A H53A 110.9 . . ?
C54A C53A H53B 110.9 . . ?
O5A C54A C53A 105.0(7) . . ?
O5A C54A H54A 110.7 . . ?
O5A C54A H54B 110.7 . . ?
C53A C54A H54A 110.7 . . ?
C53A C54A H54B 110.7 . . ?
H54A C54A H54B 108.8 . . ?
C51B O5B Mg 126.3(10) . . ?
C51B O5B C54B 108.1(9) . . ?
C54B O5B Mg 125.5(10) . . ?
O5B C51B H51C 110.8 . . ?
O5B C51B H51D 110.8 . . ?
O5B C51B C52B 104.9(9) . . ?
H51C C51B H51D 108.8 . . ?
C52B C51B H51C 110.8 . . ?
C52B C51B H51D 110.8 . . ?
C51B C52B H52C 111.1 . . ?
C51B C52B H52D 111.1 . . ?
H52C C52B H52D 109.1 . . ?
C53B C52B C51B 103.4(8) . . ?
C53B C52B H52C 111.1 . . ?
C53B C52B H52D 111.1 . . ?
C52B C53B H53C 110.4 . . ?
C52B C53B H53D 110.4 . . ?
C52B C53B C54B 106.5(7) . . ?
H53C C53B H53D 108.6 . . ?
C54B C53B H53C 110.4 . . ?
C54B C53B H53D 110.4 . . ?
O5B C54B C53B 106.4(8) . . ?
O5B C54B H54C 110.5 . . ?
O5B C54B H54D 110.5 . . ?
C53B C54B H54C 110.5 . . ?
C53B C54B H54D 110.5 . . ?
H54C C54B H54D 108.6 . . ?

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
Mg O3 C29 C31 -120.31(18) . . . . ?
Mg O3 C29 C37 119.53(19) . . . . ?
Mg O4 C41 C42 -160.72(14) . . . . ?
Mg O4 C44 C43 167.03(13) . . . . ?
Mg N1 C1 C2 -151.15(14) . . . . ?
Mg N1 C1 C17 88.80(19) . . . . ?
Mg N1 C3 O1 160.15(13) . . . . ?
Mg N1 C3 C4 -20.3(3) . . . . ?
Mg N2 C5 C4 4.6(3) . . . . ?
Mg N2 C5 C6 -175.95(12) . . . . ?
Mg N2 C12 C11 177.07(12) . . . . ?
Mg N2 C12 C13 -1.2(3) . . . . ?
Mg N3 C14 O2 164.45(12) . . . . ?
Mg N3 C14 C13 -20.5(3) . . . . ?
Mg N3 C16 C15 -151.20(14) . . . . ?
Mg N3 C16 C23 88.82(19) . . . . ?
Mg O5A C51A C52A 159.8(18) . . . . ?
Mg O5A C54A C53A 177(2) . . . . ?
Mg O5B C51B C52B -151(2) . . . . ?
Mg O5B C54B C53B 164(2) . . . . ?
F C34 C35 C36 179.5(2) . . . . ?
O1 C3 C4 C5 -173.87(19) . . . . ?
O2 C15 C16 N3 -25.6(2) . . . . ?
O2 C15 C16 C23 93.52(19) . . . . ?
O3 C29 C31 C32 -43.2(3) . . . . ?
O3 C29 C31 C36 138.6(2) . . . . ?
O4 C41 C42 C43 -29.5(2) . . . . ?
N1 C1 C2 O1 -17.0(2) . . . . ?
N1 C1 C17 C18 22.9(3) . . . . ?
N1 C1 C17 C22 -161.38(18) . . . . ?
N1 C3 C4 C5 6.6(4) . . . . ?
N2 C5 C6 C7 176.9(2) . . . . ?
N2 C5 C6 C11 -2.2(2) . . . . ?
N2 C12 C13 C14 12.2(3) . . . . ?
N3 C16 C23 C24 51.7(2) . . . . ?
N3 C16 C23 C28 -130.12(19) . . . . ?
C1 N1 C3 O1 -3.6(2) . . . . ?
C1 N1 C3 C4 175.9(2) . . . . ?
C1 C17 C18 C19 175.7(2) . . . . ?
C1 C17 C22 C21 -175.6(2) . . . . ?
C2 O1 C3 N1 -8.1(2) . . . . ?
C2 O1 C3 C4 172.30(18) . . . . ?
C2 C1 C17 C18 -92.5(2) . . . . ?
C2 C1 C17 C22 83.2(2) . . . . ?
C3 O1 C2 C1 15.3(2) . . . . ?
C3 N1 C1 C2 12.8(2) . . . . ?
C3 N1 C1 C17 -107.25(19) . . . . ?
C3 C4 C5 N2 2.3(3) . . . . ?
C3 C4 C5 C6 -177.18(19) . . . . ?
C4 C5 C6 C7 -3.6(3) . . . . ?
C4 C5 C6 C11 177.30(18) . . . . ?
C5 N2 C12 C11 -0.5(2) . . . . ?
C5 N2 C12 C13 -178.85(19) . . . . ?
C5 C6 C7 C8 -179.0(2) . . . . ?
C5 C6 C11 C10 178.80(18) . . . . ?
C5 C6 C11 C12 1.8(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C6 C11 C12 N2 -0.9(2) . . . . ?
C6 C11 C12 C13 177.54(18) . . . . ?
C7 C6 C11 C10 -0.5(3) . . . . ?
C7 C6 C11 C12 -177.49(18) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C6 0.9(3) . . . . ?
C9 C10 C11 C12 177.0(2) . . . . ?
C10 C11 C12 N2 -177.4(2) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C11 C6 C7 C8 0.0(3) . . . . ?
C11 C12 C13 C14 -165.89(19) . . . . ?
C12 N2 C5 C4 -177.82(19) . . . . ?
C12 N2 C5 C6 1.7(2) . . . . ?
C12 C13 C14 O2 175.19(18) . . . . ?
C12 C13 C14 N3 0.1(3) . . . . ?
C14 O2 C15 C16 21.9(2) . . . . ?
C14 N3 C16 C15 20.6(2) . . . . ?
C14 N3 C16 C23 -99.40(18) . . . . ?
C15 O2 C14 N3 -9.8(2) . . . . ?
C15 O2 C14 C13 174.44(17) . . . . ?
C15 C16 C23 C24 -61.8(2) . . . . ?
C15 C16 C23 C28 116.4(2) . . . . ?
C16 N3 C14 O2 -7.7(2) . . . . ?
C16 N3 C14 C13 167.3(2) . . . . ?
C16 C23 C24 C25 178.55(19) . . . . ?
C16 C23 C28 C27 -178.76(19) . . . . ?
C17 C1 C2 O1 104.71(19) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C17 -0.2(4) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C23 C28 C27 -0.5(3) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
C26 C27 C28 C23 0.0(3) . . . . ?
C28 C23 C24 C25 0.4(3) . . . . ?
C29 C31 C32 C33 -178.29(19) . . . . ?
C29 C31 C36 C35 178.2(2) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
C32 C33 C34 F -179.5(2) . . . . ?
C32 C33 C34 C35 -0.8(3) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C34 C35 C36 C31 -0.3(3) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
C37 C29 C31 C32 79.1(2) . . . . ?
C37 C29 C31 C36 -99.1(2) . . . . ?
C41 O4 C44 C43 -37.0(2) . . . . ?
C41 C42 C43 C44 7.2(2) . . . . ?
C42 C43 C44 O4 17.4(2) . . . . ?
C44 O4 C41 C42 41.9(2) . . . . ?
O5A C51A C52A C53A 36(2) . . . . ?
C51A O5A C54A C53A -2(3) . . . . ?
C51A C52A C53A C54A -37(2) . . . . ?
C52A C53A C54A O5A 25(3) . . . . ?
C54A O5A C51A C52A -21(3) . . . . ?
O5B C51B C52B C53B -32(2) . . . . ?
C51B O5B C54B C53B -19(3) . . . . ?
C51B C52B C53B C54B 20(2) . . . . ?
C52B C53B C54B O5B -1(3) . . . . ?
C54B O5B C51B C52B 32(3) . . . . ?
_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 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.855
_cell_oxdiff_length_a            9.5675(4)
_cell_oxdiff_length_b            9.7347(4)
_cell_oxdiff_length_c            11.4970(3)
_cell_oxdiff_angle_alpha         65.664(3)
_cell_oxdiff_angle_beta          88.065(3)
_cell_oxdiff_angle_gamma         84.019(3)
_cell_oxdiff_volume              970.28(6)
_cell_oxdiff_measurement_reflns_used 16003
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-18); encifer 1.6.x (CCDC, 2016)'
