# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_bm011120_1_1
_database_code_depnum_ccdc_archive 'CCDC 2054485'
loop_
_audit_author_name
_audit_author_address
'Nils Trapp'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
georgios.toupalas@org.chem.ethz.ch
_chemical_name_common            ?
_chemical_name_systematic        
(S)-1-(2-(9,10-dihydrophenanthren-9-yl)ethylidene)-2-(2,4-dinitrophenyl)hydrazine
_chemical_formula_moiety         'C22 H18 N4 O4'
_chemical_formula_sum            'C22 H18 N4 O4'
_chemical_formula_weight         402.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H18N4O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.79890(10)
_cell_length_b                   15.9461(2)
_cell_length_c                   30.2933(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3767.34(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    76165
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      79.8090
_cell_measurement_theta_min      2.8960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0463
5 -4 -2 0.0966
5 0 0 0.0737
4 -4 5 0.0966
3 -4 12 0.0994
4 1 12 0.0790
3 7 9 0.1104
-2 4 -17 0.0711
0 3 19 0.0581
0 1 -20 0.0524
-2 -9 6 0.1203
-2 -9 -6 0.1094
2 8 12 0.1019
-1 5 16 0.0639
2 0 -17 0.0692
0 7 15 0.0757
-3 -7 4 0.1127
-4 2 12 0.0691
-3 6 12 0.0774
0 9 9 0.1033
0 -10 -2 0.1235
0 10 2 0.1186
-1 2 0 0.0967
-2 0 -1 0.0844
1 -7 15 0.1025
0 0 -1 0.0482
0 -7 15 0.0948
-5 1 7 0.0725
5 0 5 0.0766
-5 0 0 0.0787
5 0 -6 0.0702

_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.094
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
0.0001 -0.0005 0.9979 0.0504 0.0002 0.0055
4.5598 -4.4241 -1.5343 -0.0792 0.9961 -0.0377
5.0579 0.3634 -0.4419 -0.0724 0.9004 0.4290
4.4721 -4.1962 4.6590 0.2326 0.9725 0.0099
3.4372 -4.3596 11.8573 0.6075 0.7930 -0.0463
4.0704 0.8156 11.5756 0.5401 0.7064 0.4575
2.6714 7.4135 8.9119 0.3580 0.1966 0.9128
-1.8218 3.6956 -16.9776 -0.8751 -0.4760 0.0870
0.4585 2.8010 18.8247 0.9217 -0.0226 0.3872
0.3388 0.8378 -19.5628 -0.9996 0.0253 -0.0082
-2.0087 -9.0266 5.6931 0.3888 -0.0116 -0.9212
-1.9289 -9.0780 -5.6708 -0.1859 0.0029 -0.9826
1.5454 7.5471 11.9813 0.5224 -0.0116 0.8526
-0.9102 5.4206 16.3357 0.7846 -0.3723 0.4958
2.3788 -0.0272 -17.3614 -0.8993 0.4282 0.0891
-0.4098 6.6613 14.9167 0.6969 -0.3303 0.6366
-3.4616 -7.2893 3.7932 0.2903 -0.3421 -0.8937
-3.7962 1.9087 12.4860 0.6488 -0.7584 -0.0625
-2.5753 6.0202 12.4434 0.5977 -0.6974 0.3954
-0.4223 9.1662 8.9173 0.3709 -0.4309 0.8227
-0.1467 -10.3016 -1.7410 0.0075 0.3734 -0.9276
-0.5000 10.2643 1.5560 -0.0106 -0.4889 0.8723
-1.0010 1.9947 0.0082 -0.0086 -0.2585 0.0965
-2.0002 -0.0088 -0.9837 -0.0312 -0.3615 -0.1642
0.9375 -6.6580 14.6604 0.7933 0.4308 -0.4303
-0.0001 0.0005 -0.9979 -0.0504 -0.0002 -0.0055
-0.1027 -6.6836 15.0613 0.8234 0.2437 -0.5125
-4.7150 1.2536 6.7499 0.3733 -0.9001 -0.2246
4.8902 -0.1637 5.0685 0.2125 0.8915 0.4000
-5.0597 -0.2340 0.4423 0.0712 -0.9058 -0.4177
4.8052 0.1513 -6.1883 -0.3586 0.8619 0.3584

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            107452
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.394
_diffrn_reflns_theta_min         2.917
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00   3.00   0.50    0.10    --  -10.00 -24.00-178.91  176
  2  ω    -88.00 -25.00   0.50    0.10    --  -26.00 148.00 104.89  126
  3  ω     16.00  43.00   0.50    0.10    --   46.00  90.00-145.80   54
  4  ω    -86.00 -40.00   0.50    0.10    --  -48.87 -44.00 146.38   92
  5  ω   -122.00 -88.00   0.50    0.10    --  -48.87 -44.00 146.38   68
  6  ω    -91.00 -39.00   0.50    0.10    --  -48.87 -30.00  43.78  104
  7  ω   -123.00 -96.00   0.50    0.10    --  -48.87 -30.00  43.78   54
  8  ω    -88.00 -38.00   0.50    0.10    --  -48.87 -44.00  -8.96  100
  9  ω     25.00  52.00   0.50    0.10    --   48.87  77.00  30.00   54
 10  ω     37.00  74.00   0.50    0.10    --   48.87  38.00 120.00   74
 11  ω     25.00  55.00   0.50    0.10    --   48.87  77.00 -30.00   60
 12  ω     33.00  82.00   0.50    0.10    --   48.87  57.00 -90.00   98
 13  ω     25.00  51.00   0.50    0.10    --   48.87  77.00-180.00   52
 14  ω     31.00  95.00   0.50    0.10    --   48.87-121.00 138.00  128
 15  ω     63.00 119.00   0.50    0.10    --   48.87 178.00 120.00  112
 16  ω     33.00  90.00   0.50    0.10    --   48.87  57.00 -30.00  114
 17  ω     77.00 124.00   0.50    0.10    --   48.87  38.00 120.00   94
 18  ω     34.00  63.00   0.50    0.10    --   48.87  57.00-180.00   58
 19  ω     25.00  65.00   0.50    0.10    --   50.00  80.00  96.36   80
 20  ω     33.00  59.00   0.50    0.10    --   58.00  80.00 147.29   52
 21  ω     35.00  61.00   0.50    0.10    --   58.00  80.00-144.62   52
 22  ω     76.00 119.00   0.50    0.10    --   58.00  80.00-144.62   86
 23  ω     37.00  69.00   0.50    0.10    --   62.00  80.00 -80.70   64
 24  ω     45.00  71.00   0.50    0.10    --   70.00  80.00 162.49   52
 25  ω     45.00  85.00   0.50    0.10    --   70.00  80.00  67.89   80
 26  ω    -74.00 -49.00   0.50    0.24    --  -70.00 -70.00 135.80   50
 27  ω     46.00  72.00   0.50    0.10    --   70.00  79.00-153.92   52
 28  ω     47.00  78.00   0.50    0.10    --   70.00  76.00  46.06   62
 29  ω     46.00  95.00   0.50    0.10    --   70.00  78.00 -16.40   98
 30  ω    -82.00 -48.00   0.50    0.24    --  -70.00 -73.00  60.24   68
 31  ω    110.00 136.00   0.50    0.10    --   70.00  80.00 162.49   52
 32  ω    114.00 140.00   0.50    0.10    --   74.00  80.00-129.44   52
 33  ω     92.00 117.00   0.50    0.10    --   74.00  80.00 -73.35   50
 34  ω     49.00  86.00   0.50    0.10    --   74.00  80.00 -73.35   74
 35  ω     49.00  74.00   0.50    0.10    --   74.00  80.00-129.44   50
 36  ω     50.00  78.00   0.50    0.10    --   74.00  79.00   7.02   56
 37  ω     52.00  78.00   0.50    0.10    --   74.00  73.00 -92.48   52
 38  ω     52.00  93.00   0.50    0.10    --   74.00  73.00 179.32   82
 39  ω     52.00  78.00   0.50    0.10    --   74.00  74.00 143.37   52
 40  ω     50.00  85.00   0.50    0.10    --   74.00  79.00 -51.98   70
 41  ω     99.00 139.00   0.50    0.10    --   74.00  78.00  31.67   80
 42  ω     50.00  76.00   0.50    0.10    --   74.00  78.00  31.67   52
 43  ω     94.00 144.00   0.50    0.10    --   78.00  76.00  95.61  100
 44  ω     55.00  83.00   0.50    0.10    --   78.00  76.00  95.61   56
 45  ω     57.00  82.00   0.50    0.10    --   78.00  71.00 -84.73   50
 46  ω     66.00  94.00   0.50    0.24    --   82.00  66.00-134.80   56
 47  ω    107.00 133.00   0.50    0.24    --   86.00  75.00 -34.02   52
 48  ω     63.00  94.00   0.50    0.24    --   86.00  75.00 -34.02   62
 49  ω    114.00 140.00   0.50    0.24    --   86.00  74.00 103.56   52
 50  ω     64.00 100.00   0.50    0.24    --   86.00  74.00 103.56   72
 51  ω     44.00 108.00   0.50    0.24    --   90.00-106.00 163.64  128
 52  ω     68.00 114.00   0.50    0.24    --   90.00  76.00 -31.65   92
 53  ω     70.00 100.00   0.50    0.24    --   90.00  69.00 -95.25   60
 54  ω     79.00 126.00   0.50    0.24    --   98.00  74.00  99.37   94
 55  ω    130.00 164.00   0.50    0.24    --   98.00  74.00  99.37   68
 56  ω     86.00 114.00   0.50    0.24    --  110.00  77.00  30.00   56
 57  ω     45.00 134.00   0.50    0.24    --  110.00 -77.00-120.00  178
 58  ω     94.00 162.00   0.50    0.24    --  110.00  57.00-180.00  136
 59  ω    101.00 128.00   0.50    0.24    --  110.00 -77.00  90.00   54
 60  ω     62.00  88.00   0.50    0.24    --  110.00 -77.00  90.00   52
 61  ω    122.00 176.00   0.50    0.24    --  110.00  77.00   0.00  108
 62  ω     86.00 116.00   0.50    0.24    --  110.00  77.00   0.00   60
 63  ω    131.00 165.00   0.50    0.24    --  110.00  77.00 120.00   68
 64  ω    133.00 177.00   0.50    0.24    --  110.00  60.00-170.52   88
 65  ω     86.00 113.00   0.50    0.24    --  110.00  77.00 120.00   54
 66  ω     93.00 125.00   0.50    0.24    --  110.00  60.00-170.52   64
 67  ω     80.00 113.00   0.50    0.24    --  110.00-125.00  30.00   66
 68  ω     98.00 140.00   0.50    0.24    --  110.00  38.00-120.00   84
 69  ω     92.00 126.00   0.50    0.24    --  110.00  63.00  27.36   68
 70  ω    142.00 176.00   0.50    0.24    --  110.00  57.00  60.00   68
 71  ω    102.00 127.00   0.50    0.24    --  110.00  57.00  60.00   50
 72  ω     86.00 161.00   0.50    0.24    --  110.00  77.00 -60.00  150
 73  ω     38.00  68.00   0.50    0.24    --  110.00 -57.00 -90.00   60
 74  ω     54.00 106.00   0.50    0.24    --  110.00 -99.00  90.00  104
 75  ω     93.00 118.00   0.50    0.24    --  110.00  77.00-120.00   50
 76  ω     41.00 106.00   0.50    0.24    --  110.00 -99.00  60.00  130
 77  ω     86.00 144.00   0.50    0.24    --  110.00  77.00  60.00  116
 78  ω     80.00 106.00   0.50    0.24    --  110.00 -99.00-120.00   52
 79  ω     86.00 174.00   0.50    0.24    --  110.00  77.00 -30.00  176
 80  ω     86.00 176.00   0.50    0.24    --  110.00  77.00 -90.00  180
 81  ω     46.00  75.00   0.50    0.24    --  110.00 -99.00-120.00   58
 82  ω     46.00 106.00   0.50    0.24    --  110.00 -99.00-180.00  120
 83  ω     99.00 124.00   0.50    0.24    --  110.00  38.00  30.00   50
 84  ω    121.00 173.00   0.50    0.24    --  110.00  77.00-120.00  104
 85  ω     86.00 172.00   0.50    0.24    --  110.00  77.00 150.00  172
 86  ω     42.00 103.00   0.50    0.24    --  110.00 -99.00   0.00  122
 87  ω    100.00 154.00   0.50    0.24    --  110.00  38.00 150.00  108
 88  ω    131.00 176.00   0.50    0.24    --  110.00  77.00-150.00   90
 89  ω     86.00 112.00   0.50    0.24    --  110.00  77.00-150.00   52
 90  ω    127.00 176.00   0.50    0.24    --  110.00  77.00  30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0092361000
_diffrn_orient_matrix_UB_12      -0.0091405000
_diffrn_orient_matrix_UB_13      0.0505479000
_diffrn_orient_matrix_UB_21      0.1808295000
_diffrn_orient_matrix_UB_22      -0.0388491000
_diffrn_orient_matrix_UB_23      0.0001760000
_diffrn_orient_matrix_UB_31      0.0789762000
_diffrn_orient_matrix_UB_32      0.0879863000
_diffrn_orient_matrix_UB_33      0.0055542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                7894
_reflns_number_total             8157
_reflns_odcompleteness_completeness 100.00
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 3303 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.039
_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)+(0.0378P)²+1.2968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 N3B-H3B = N3A-H3A
 0.93 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C9A(H9A), C9B(H9B)
3.b Secondary CH2 refined with riding coordinates:
 C8A(H8AA,H8AB), C10A(H10A,H10B), C8B(H8BA,H8BB), C10B(H10C,H10D)
3.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C7A(H7A), C12A(H12A), C13A(H13A), C14A(H14A),
 C15A(H15A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C1B(H1B), C2B(H2B),
  C4B(H4B), C7B(H7B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B),
 C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.7067(2) 0.34646(10) 0.77593(6) 0.0333(4) Uani 1 1 d . . . . .
O2A O 0.7914(2) 0.42590(11) 0.83001(5) 0.0336(4) Uani 1 1 d . . . . .
O3A O 0.7543(2) 0.71795(10) 0.81916(5) 0.0323(4) Uani 1 1 d . . . . .
O4A O 0.5954(2) 0.77986(10) 0.77062(5) 0.0279(3) Uani 1 1 d . . . . .
N1A N 0.7271(2) 0.41585(12) 0.79324(6) 0.0258(4) Uani 1 1 d . . . . .
N2A N 0.6639(2) 0.71603(12) 0.78593(6) 0.0238(4) Uani 1 1 d . . . . .
N3A N 0.5091(2) 0.69801(12) 0.69867(6) 0.0242(4) Uani 1 1 d D . . . .
H3A H 0.517(3) 0.7516(10) 0.7107(8) 0.029 Uiso 1 1 d D U . . .
N4A N 0.4463(2) 0.69202(12) 0.65584(6) 0.0257(4) Uani 1 1 d . . . . .
C1A C 0.5514(3) 0.54829(15) 0.70277(7) 0.0250(4) Uani 1 1 d . . . . .
H1A H 0.507172 0.541638 0.674476 0.030 Uiso 1 1 calc R U . . .
C2A C 0.6032(3) 0.47940(15) 0.72571(7) 0.0254(4) Uani 1 1 d . . . . .
H2A H 0.592377 0.426350 0.713265 0.030 Uiso 1 1 calc R U . . .
C3A C 0.6732(3) 0.48849(14) 0.76827(7) 0.0238(4) Uani 1 1 d . . . . .
C4A C 0.6921(3) 0.56607(14) 0.78710(7) 0.0223(4) Uani 1 1 d . . . . .
H4A H 0.740933 0.571510 0.814956 0.027 Uiso 1 1 calc R U . . .
C5A C 0.6376(3) 0.63627(14) 0.76414(7) 0.0216(4) Uani 1 1 d . . . . .
C6A C 0.5633(3) 0.63032(14) 0.72112(7) 0.0225(4) Uani 1 1 d . . . . .
C7A C 0.4333(3) 0.76378(15) 0.63715(7) 0.0263(5) Uani 1 1 d . . . . .
H7A H 0.468327 0.810691 0.653001 0.032 Uiso 1 1 calc R U . . .
C8A C 0.3658(3) 0.77706(14) 0.59169(7) 0.0260(4) Uani 1 1 d . . . . .
H8AA H 0.454534 0.804973 0.574745 0.031 Uiso 1 1 calc R U . . .
H8AB H 0.269985 0.815650 0.593783 0.031 Uiso 1 1 calc R U . . .
C9A C 0.3062(3) 0.70144(14) 0.56518(7) 0.0237(4) Uani 1 1 d . . . . .
H9A H 0.390224 0.656393 0.569278 0.028 Uiso 1 1 calc R U . . .
C10A C 0.3040(3) 0.72511(15) 0.51601(7) 0.0264(5) Uani 1 1 d . . . . .
H10A H 0.224537 0.771088 0.511465 0.032 Uiso 1 1 calc R U . . .
H10B H 0.417291 0.744050 0.507291 0.032 Uiso 1 1 calc R U . . .
C11A C 0.2524(3) 0.65274(15) 0.48773(7) 0.0255(4) Uani 1 1 d . . . . .
C12A C 0.3238(3) 0.64021(17) 0.44584(7) 0.0311(5) Uani 1 1 d . . . . .
H12A H 0.402760 0.678576 0.434813 0.037 Uiso 1 1 calc R U . . .
C13A C 0.2783(3) 0.57150(18) 0.42075(8) 0.0363(6) Uani 1 1 d . . . . .
H13A H 0.327052 0.563584 0.393052 0.044 Uiso 1 1 calc R U . . .
C14A C 0.1603(3) 0.51447(17) 0.43674(8) 0.0356(6) Uani 1 1 d . . . . .
H14A H 0.131161 0.467826 0.419915 0.043 Uiso 1 1 calc R U . . .
C15A C 0.0849(3) 0.52642(16) 0.47787(8) 0.0304(5) Uani 1 1 d . . . . .
H15A H 0.004709 0.488007 0.488253 0.036 Uiso 1 1 calc R U . . .
C16A C 0.1290(3) 0.59608(15) 0.50379(7) 0.0245(4) Uani 1 1 d . . . . .
C17A C 0.0470(3) 0.61421(13) 0.54702(7) 0.0219(4) Uani 1 1 d . . . . .
C18A C -0.1149(3) 0.58185(14) 0.55744(7) 0.0259(4) Uani 1 1 d . . . . .
H18A H -0.169081 0.546052 0.537617 0.031 Uiso 1 1 calc R U . . .
C19A C -0.1960(3) 0.60212(16) 0.59673(7) 0.0295(5) Uani 1 1 d . . . . .
H19A H -0.302758 0.579350 0.603327 0.035 Uiso 1 1 calc R U . . .
C20A C -0.1174(3) 0.65648(14) 0.62618(7) 0.0253(4) Uani 1 1 d . . . . .
H20A H -0.172602 0.671828 0.652160 0.030 Uiso 1 1 calc R U . . .
C21A C 0.0454(3) 0.68800(14) 0.61649(7) 0.0243(4) Uani 1 1 d . . . . .
H21A H 0.098741 0.723589 0.636562 0.029 Uiso 1 1 calc R U . . .
C22A C 0.1299(3) 0.66718(14) 0.57725(7) 0.0224(4) Uani 1 1 d . . . . .
O1B O 1.2197(2) 0.71588(10) 0.78893(5) 0.0322(4) Uani 1 1 d . . . . .
O2B O 1.2988(3) 0.62794(11) 0.83936(5) 0.0399(4) Uani 1 1 d . . . . .
O3B O 1.2188(2) 0.33950(10) 0.82109(5) 0.0327(4) Uani 1 1 d . . . . .
O4B O 1.0683(2) 0.28690(9) 0.76797(5) 0.0255(3) Uani 1 1 d . . . . .
N1B N 1.2352(3) 0.64421(12) 0.80316(6) 0.0250(4) Uani 1 1 d . . . . .
N2B N 1.1389(2) 0.34689(11) 0.78642(5) 0.0219(4) Uani 1 1 d . . . . .
N3B N 1.0111(2) 0.37833(11) 0.69668(5) 0.0205(4) Uani 1 1 d D . . . .
H3B H 1.002(3) 0.3250(10) 0.7078(8) 0.025 Uiso 1 1 d D U . . .
N4B N 0.9803(2) 0.39301(12) 0.65213(5) 0.0204(4) Uani 1 1 d . . . . .
C1B C 1.0664(3) 0.52542(13) 0.70662(7) 0.0212(4) Uani 1 1 d . . . . .
H1B H 1.030084 0.535911 0.677902 0.025 Uiso 1 1 calc R U . . .
C2B C 1.1182(3) 0.59115(13) 0.73240(7) 0.0224(4) Uani 1 1 d . . . . .
H2B H 1.113827 0.645690 0.721588 0.027 Uiso 1 1 calc R U . . .
C3B C 1.1779(3) 0.57555(13) 0.77526(7) 0.0218(4) Uani 1 1 d . . . . .
C4B C 1.1852(3) 0.49569(13) 0.79202(7) 0.0212(4) Uani 1 1 d . . . . .
H4B H 1.227980 0.486295 0.820249 0.025 Uiso 1 1 calc R U . . .
C5B C 1.1282(3) 0.42901(13) 0.76642(6) 0.0198(4) Uani 1 1 d . . . . .
C6B C 1.0664(3) 0.44156(13) 0.72251(6) 0.0190(4) Uani 1 1 d . . . . .
C7B C 0.9647(3) 0.32614(14) 0.62938(7) 0.0216(4) Uani 1 1 d . . . . .
H7B H 0.972412 0.274639 0.643647 0.026 Uiso 1 1 calc R U . . .
C8B C 0.9346(3) 0.32744(14) 0.58074(6) 0.0217(4) Uani 1 1 d . . . . .
H8BA H 1.028332 0.299241 0.565806 0.026 Uiso 1 1 calc R U . . .
H8BB H 0.930902 0.385005 0.570436 0.026 Uiso 1 1 calc R U . . .
C9B C 0.7637(3) 0.28317(13) 0.56951(6) 0.0187(4) Uani 1 1 d . . . . .
H9B H 0.753123 0.233704 0.588516 0.022 Uiso 1 1 calc R U . . .
C10B C 0.7570(3) 0.25382(13) 0.52139(6) 0.0214(4) Uani 1 1 d . . . . .
H10C H 0.861931 0.223920 0.514432 0.026 Uiso 1 1 calc R U . . .
H10D H 0.662044 0.215167 0.517733 0.026 Uiso 1 1 calc R U . . .
C11B C 0.7359(3) 0.32596(13) 0.48964(6) 0.0205(4) Uani 1 1 d . . . . .
C12B C 0.8061(3) 0.32301(15) 0.44724(7) 0.0273(5) Uani 1 1 d . . . . .
H12B H 0.870104 0.276539 0.438712 0.033 Uiso 1 1 calc R U . . .
C13B C 0.7818(3) 0.38836(17) 0.41769(7) 0.0329(5) Uani 1 1 d . . . . .
H13B H 0.828765 0.385453 0.389507 0.040 Uiso 1 1 calc R U . . .
C14B C 0.6876(3) 0.45786(16) 0.43022(7) 0.0319(5) Uani 1 1 d . . . . .
H14B H 0.672344 0.502144 0.410630 0.038 Uiso 1 1 calc R U . . .
C15B C 0.6157(3) 0.46136(14) 0.47219(7) 0.0256(4) Uani 1 1 d . . . . .
H15B H 0.551927 0.508109 0.480376 0.031 Uiso 1 1 calc R U . . .
C16B C 0.6378(3) 0.39586(13) 0.50223(6) 0.0200(4) Uani 1 1 d . . . . .
C17B C 0.5569(3) 0.39669(13) 0.54667(6) 0.0183(4) Uani 1 1 d . . . . .
C18B C 0.4192(3) 0.44980(13) 0.55639(7) 0.0223(4) Uani 1 1 d . . . . .
H18B H 0.379008 0.486518 0.534894 0.027 Uiso 1 1 calc R U . . .
C19B C 0.3416(3) 0.44854(14) 0.59763(7) 0.0242(4) Uani 1 1 d . . . . .
H19B H 0.250328 0.484317 0.603640 0.029 Uiso 1 1 calc R U . . .
C20B C 0.4003(3) 0.39391(14) 0.62980(7) 0.0226(4) Uani 1 1 d . . . . .
H20B H 0.348512 0.392890 0.657449 0.027 Uiso 1 1 calc R U . . .
C21B C 0.5366(3) 0.34066(13) 0.62068(6) 0.0199(4) Uani 1 1 d . . . . .
H21B H 0.576038 0.304285 0.642428 0.024 Uiso 1 1 calc R U . . .
C22B C 0.6150(3) 0.34104(12) 0.57942(6) 0.0181(4) Uani 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
O1A N1A 1.235(2) . ?
O2A N1A 1.232(2) . ?
O3A N2A 1.229(2) . ?
O4A N2A 1.240(2) . ?
N1A C3A 1.446(3) . ?
N2A C5A 1.448(3) . ?
N3A H3A 0.932(13) . ?
N3A N4A 1.390(2) . ?
N3A C6A 1.344(3) . ?
N4A C7A 1.281(3) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.361(3) . ?
C1A C6A 1.424(3) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.408(3) . ?
C3A C4A 1.370(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.385(3) . ?
C5A C6A 1.429(3) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.489(3) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.521(3) . ?
C9A H9A 0.9800 . ?
C9A C10A 1.537(3) . ?
C9A C22A 1.524(3) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A C11A 1.493(3) . ?
C11A C12A 1.400(3) . ?
C11A C16A 1.407(3) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.380(4) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.381(4) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.391(3) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.403(3) . ?
C16A C17A 1.486(3) . ?
C17A C18A 1.400(3) . ?
C17A C22A 1.404(3) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.386(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.387(3) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.396(3) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.400(3) . ?
O1B N1B 1.227(2) . ?
O2B N1B 1.231(2) . ?
O3B N2B 1.227(2) . ?
O4B N2B 1.237(2) . ?
N1B C3B 1.454(3) . ?
N2B C5B 1.445(3) . ?
N3B H3B 0.917(13) . ?
N3B N4B 1.391(2) . ?
N3B C6B 1.347(3) . ?
N4B C7B 1.275(3) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.368(3) . ?
C1B C6B 1.421(3) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.401(3) . ?
C3B C4B 1.372(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.389(3) . ?
C5B C6B 1.429(3) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.492(3) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9B 1.547(3) . ?
C9B H9B 0.9800 . ?
C9B C10B 1.532(3) . ?
C9B C22B 1.512(3) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C10B C11B 1.508(3) . ?
C11B C12B 1.397(3) . ?
C11B C16B 1.405(3) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.387(3) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.383(4) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.391(3) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.396(3) . ?
C16B C17B 1.487(3) . ?
C17B C18B 1.399(3) . ?
C17B C22B 1.406(3) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.388(3) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.385(3) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.388(3) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.392(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A N1A C3A 117.28(18) . . ?
O2A N1A O1A 123.6(2) . . ?
O2A N1A C3A 119.14(18) . . ?
O3A N2A O4A 122.23(18) . . ?
O3A N2A C5A 118.47(18) . . ?
O4A N2A C5A 119.30(17) . . ?
N4A N3A H3A 116.9(16) . . ?
C6A N3A H3A 121.1(17) . . ?
C6A N3A N4A 121.86(19) . . ?
C7A N4A N3A 112.29(19) . . ?
C2A C1A H1A 119.2 . . ?
C2A C1A C6A 121.50(19) . . ?
C6A C1A H1A 119.2 . . ?
C1A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0(2) . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A N1A 120.6(2) . . ?
C4A C3A N1A 118.32(19) . . ?
C4A C3A C2A 121.1(2) . . ?
C3A C4A H4A 120.4 . . ?
C3A C4A C5A 119.21(19) . . ?
C5A C4A H4A 120.4 . . ?
C4A C5A N2A 115.96(18) . . ?
C4A C5A C6A 121.90(19) . . ?
C6A C5A N2A 122.12(19) . . ?
N3A C6A C1A 121.30(19) . . ?
N3A C6A C5A 122.4(2) . . ?
C1A C6A C5A 116.32(19) . . ?
N4A C7A H7A 117.8 . . ?
N4A C7A C8A 124.3(2) . . ?
C8A C7A H7A 117.8 . . ?
C7A C8A H8AA 107.6 . . ?
C7A C8A H8AB 107.6 . . ?
C7A C8A C9A 118.90(19) . . ?
H8AA C8A H8AB 107.0 . . ?
C9A C8A H8AA 107.6 . . ?
C9A C8A H8AB 107.6 . . ?
C8A C9A H9A 108.1 . . ?
C8A C9A C10A 108.68(18) . . ?
C8A C9A C22A 115.65(18) . . ?
C10A C9A H9A 108.1 . . ?
C22A C9A H9A 108.1 . . ?
C22A C9A C10A 108.09(17) . . ?
C9A C10A H10A 109.3 . . ?
C9A C10A H10B 109.3 . . ?
H10A C10A H10B 107.9 . . ?
C11A C10A C9A 111.67(18) . . ?
C11A C10A H10A 109.3 . . ?
C11A C10A H10B 109.3 . . ?
C12A C11A C10A 121.5(2) . . ?
C12A C11A C16A 119.6(2) . . ?
C16A C11A C10A 118.86(19) . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A C11A 120.7(2) . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.1(2) . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 119.8 . . ?
C13A C14A C15A 120.4(2) . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C14A C15A C16A 120.4(2) . . ?
C16A C15A H15A 119.8 . . ?
C11A C16A C17A 118.3(2) . . ?
C15A C16A C11A 118.9(2) . . ?
C15A C16A C17A 122.8(2) . . ?
C18A C17A C16A 121.0(2) . . ?
C18A C17A C22A 119.4(2) . . ?
C22A C17A C16A 119.6(2) . . ?
C17A C18A H18A 119.4 . . ?
C19A C18A C17A 121.3(2) . . ?
C19A C18A H18A 119.4 . . ?
C18A C19A H19A 120.1 . . ?
C18A C19A C20A 119.8(2) . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A H20A 120.3 . . ?
C19A C20A C21A 119.5(2) . . ?
C21A C20A H20A 120.3 . . ?
C20A C21A H21A 119.3 . . ?
C20A C21A C22A 121.4(2) . . ?
C22A C21A H21A 119.3 . . ?
C17A C22A C9A 118.37(18) . . ?
C21A C22A C9A 122.94(19) . . ?
C21A C22A C17A 118.7(2) . . ?
O1B N1B O2B 123.28(19) . . ?
O1B N1B C3B 117.82(17) . . ?
O2B N1B C3B 118.90(18) . . ?
O3B N2B O4B 122.58(17) . . ?
O3B N2B C5B 118.38(17) . . ?
O4B N2B C5B 119.04(16) . . ?
N4B N3B H3B 119.9(16) . . ?
C6B N3B H3B 120.3(16) . . ?
C6B N3B N4B 119.54(17) . . ?
C7B N4B N3B 113.59(18) . . ?
C2B C1B H1B 119.1 . . ?
C2B C1B C6B 121.82(19) . . ?
C6B C1B H1B 119.1 . . ?
C1B C2B H2B 120.3 . . ?
C1B C2B C3B 119.4(2) . . ?
C3B C2B H2B 120.3 . . ?
C2B C3B N1B 120.48(19) . . ?
C4B C3B N1B 118.09(18) . . ?
C4B C3B C2B 121.4(2) . . ?
C3B C4B H4B 120.3 . . ?
C3B C4B C5B 119.36(19) . . ?
C5B C4B H4B 120.3 . . ?
C4B C5B N2B 116.16(17) . . ?
C4B C5B C6B 121.36(19) . . ?
C6B C5B N2B 122.46(18) . . ?
N3B C6B C1B 120.49(18) . . ?
N3B C6B C5B 122.94(19) . . ?
C1B C6B C5B 116.57(18) . . ?
N4B C7B H7B 118.8 . . ?
N4B C7B C8B 122.48(19) . . ?
C8B C7B H7B 118.8 . . ?
C7B C8B H8BA 109.6 . . ?
C7B C8B H8BB 109.6 . . ?
C7B C8B C9B 110.28(17) . . ?
H8BA C8B H8BB 108.1 . . ?
C9B C8B H8BA 109.6 . . ?
C9B C8B H8BB 109.6 . . ?
C8B C9B H9B 108.1 . . ?
C10B C9B C8B 112.20(17) . . ?
C10B C9B H9B 108.1 . . ?
C22B C9B C8B 109.80(16) . . ?
C22B C9B H9B 108.1 . . ?
C22B C9B C10B 110.47(16) . . ?
C9B C10B H10C 109.2 . . ?
C9B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
C11B C10B C9B 112.17(17) . . ?
C11B C10B H10C 109.2 . . ?
C11B C10B H10D 109.2 . . ?
C12B C11B C10B 121.18(19) . . ?
C12B C11B C16B 119.34(19) . . ?
C16B C11B C10B 119.43(18) . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B C11B 121.0(2) . . ?
C13B C12B H12B 119.5 . . ?
C12B C13B H13B 120.1 . . ?
C14B C13B C12B 119.8(2) . . ?
C14B C13B H13B 120.1 . . ?
C13B C14B H14B 120.1 . . ?
C13B C14B C15B 119.8(2) . . ?
C15B C14B H14B 120.1 . . ?
C14B C15B H15B 119.5 . . ?
C14B C15B C16B 121.1(2) . . ?
C16B C15B H15B 119.5 . . ?
C11B C16B C17B 118.96(18) . . ?
C15B C16B C11B 118.92(19) . . ?
C15B C16B C17B 122.10(19) . . ?
C18B C17B C16B 121.44(18) . . ?
C18B C17B C22B 118.77(18) . . ?
C22B C17B C16B 119.75(18) . . ?
C17B C18B H18B 119.5 . . ?
C19B C18B C17B 121.01(19) . . ?
C19B C18B H18B 119.5 . . ?
C18B C19B H19B 120.1 . . ?
C20B C19B C18B 119.9(2) . . ?
C20B C19B H19B 120.1 . . ?
C19B C20B H20B 120.1 . . ?
C19B C20B C21B 119.86(19) . . ?
C21B C20B H20B 120.1 . . ?
C20B C21B H21B 119.6 . . ?
C20B C21B C22B 120.83(19) . . ?
C22B C21B H21B 119.6 . . ?
C17B C22B C9B 119.50(17) . . ?
C21B C22B C9B 120.84(18) . . ?
C21B C22B C17B 119.65(19) . . ?

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
O1A N1A C3A C2A -1.0(3) . . . . ?
O1A N1A C3A C4A 179.00(19) . . . . ?
O2A N1A C3A C2A 178.4(2) . . . . ?
O2A N1A C3A C4A -1.6(3) . . . . ?
O3A N2A C5A C4A 11.0(3) . . . . ?
O3A N2A C5A C6A -167.63(19) . . . . ?
O4A N2A C5A C4A -169.05(19) . . . . ?
O4A N2A C5A C6A 12.3(3) . . . . ?
N1A C3A C4A C5A -178.49(19) . . . . ?
N2A C5A C6A N3A -1.8(3) . . . . ?
N2A C5A C6A C1A 177.42(19) . . . . ?
N3A N4A C7A C8A -178.4(2) . . . . ?
N4A N3A C6A C1A -3.0(3) . . . . ?
N4A N3A C6A C5A 176.18(19) . . . . ?
N4A C7A C8A C9A 0.5(3) . . . . ?
C1A C2A C3A N1A 179.3(2) . . . . ?
C1A C2A C3A C4A -0.7(3) . . . . ?
C2A C1A C6A N3A -178.8(2) . . . . ?
C2A C1A C6A C5A 2.0(3) . . . . ?
C2A C3A C4A C5A 1.5(3) . . . . ?
C3A C4A C5A N2A -179.19(19) . . . . ?
C3A C4A C5A C6A -0.5(3) . . . . ?
C4A C5A C6A N3A 179.6(2) . . . . ?
C4A C5A C6A C1A -1.1(3) . . . . ?
C6A N3A N4A C7A -167.1(2) . . . . ?
C6A C1A C2A C3A -1.1(3) . . . . ?
C7A C8A C9A C10A -160.2(2) . . . . ?
C7A C8A C9A C22A 78.1(3) . . . . ?
C8A C9A C10A C11A 178.06(18) . . . . ?
C8A C9A C22A C17A 162.45(19) . . . . ?
C8A C9A C22A C21A -15.8(3) . . . . ?
C9A C10A C11A C12A -144.6(2) . . . . ?
C9A C10A C11A C16A 35.4(3) . . . . ?
C10A C9A C22A C17A 40.4(3) . . . . ?
C10A C9A C22A C21A -137.8(2) . . . . ?
C10A C11A C12A C13A 178.0(2) . . . . ?
C10A C11A C16A C15A -177.8(2) . . . . ?
C10A C11A C16A C17A 4.1(3) . . . . ?
C11A C12A C13A C14A 0.4(4) . . . . ?
C11A C16A C17A C18A 155.6(2) . . . . ?
C11A C16A C17A C22A -21.9(3) . . . . ?
C12A C11A C16A C15A 2.2(3) . . . . ?
C12A C11A C16A C17A -175.9(2) . . . . ?
C12A C13A C14A C15A 0.9(4) . . . . ?
C13A C14A C15A C16A -0.6(4) . . . . ?
C14A C15A C16A C11A -0.9(3) . . . . ?
C14A C15A C16A C17A 177.1(2) . . . . ?
C15A C16A C17A C18A -22.4(3) . . . . ?
C15A C16A C17A C22A 160.0(2) . . . . ?
C16A C11A C12A C13A -2.0(3) . . . . ?
C16A C17A C18A C19A -176.6(2) . . . . ?
C16A C17A C22A C9A -2.6(3) . . . . ?
C16A C17A C22A C21A 175.74(19) . . . . ?
C17A C18A C19A C20A 1.0(4) . . . . ?
C18A C17A C22A C9A 179.85(19) . . . . ?
C18A C17A C22A C21A -1.8(3) . . . . ?
C18A C19A C20A C21A -2.1(3) . . . . ?
C19A C20A C21A C22A 1.2(3) . . . . ?
C20A C21A C22A C9A 179.0(2) . . . . ?
C20A C21A C22A C17A 0.8(3) . . . . ?
C22A C9A C10A C11A -55.7(2) . . . . ?
C22A C17A C18A C19A 1.0(3) . . . . ?
O1B N1B C3B C2B 4.3(3) . . . . ?
O1B N1B C3B C4B -176.1(2) . . . . ?
O2B N1B C3B C2B -174.6(2) . . . . ?
O2B N1B C3B C4B 4.9(3) . . . . ?
O3B N2B C5B C4B -10.4(3) . . . . ?
O3B N2B C5B C6B 168.17(19) . . . . ?
O4B N2B C5B C4B 169.85(18) . . . . ?
O4B N2B C5B C6B -11.5(3) . . . . ?
N1B C3B C4B C5B 178.78(19) . . . . ?
N2B C5B C6B N3B 1.1(3) . . . . ?
N2B C5B C6B C1B -178.60(19) . . . . ?
N3B N4B C7B C8B -178.79(18) . . . . ?
N4B N3B C6B C1B 10.5(3) . . . . ?
N4B N3B C6B C5B -169.19(18) . . . . ?
N4B C7B C8B C9B -120.1(2) . . . . ?
C1B C2B C3B N1B 179.39(19) . . . . ?
C1B C2B C3B C4B -0.1(3) . . . . ?
C2B C1B C6B N3B 178.54(19) . . . . ?
C2B C1B C6B C5B -1.8(3) . . . . ?
C2B C3B C4B C5B -1.7(3) . . . . ?
C3B C4B C5B N2B -179.62(19) . . . . ?
C3B C4B C5B C6B 1.8(3) . . . . ?
C4B C5B C6B N3B 179.60(19) . . . . ?
C4B C5B C6B C1B -0.1(3) . . . . ?
C6B N3B N4B C7B 165.75(19) . . . . ?
C6B C1B C2B C3B 1.9(3) . . . . ?
C7B C8B C9B C10B -158.81(17) . . . . ?
C7B C8B C9B C22B 77.9(2) . . . . ?
C8B C9B C10B C11B -72.6(2) . . . . ?
C8B C9B C22B C17B 88.5(2) . . . . ?
C8B C9B C22B C21B -90.7(2) . . . . ?
C9B C10B C11B C12B 148.6(2) . . . . ?
C9B C10B C11B C16B -34.1(3) . . . . ?
C10B C9B C22B C17B -35.8(3) . . . . ?
C10B C9B C22B C21B 145.06(19) . . . . ?
C10B C11B C12B C13B 178.0(2) . . . . ?
C10B C11B C16B C15B -178.49(19) . . . . ?
C10B C11B C16B C17B -0.1(3) . . . . ?
C11B C12B C13B C14B 0.3(4) . . . . ?
C11B C16B C17B C18B -160.4(2) . . . . ?
C11B C16B C17B C22B 17.4(3) . . . . ?
C12B C11B C16B C15B -1.2(3) . . . . ?
C12B C11B C16B C17B 177.20(19) . . . . ?
C12B C13B C14B C15B -0.9(4) . . . . ?
C13B C14B C15B C16B 0.4(4) . . . . ?
C14B C15B C16B C11B 0.6(3) . . . . ?
C14B C15B C16B C17B -177.7(2) . . . . ?
C15B C16B C17B C18B 17.9(3) . . . . ?
C15B C16B C17B C22B -164.3(2) . . . . ?
C16B C11B C12B C13B 0.7(3) . . . . ?
C16B C17B C18B C19B 178.30(19) . . . . ?
C16B C17B C22B C9B 2.2(3) . . . . ?
C16B C17B C22B C21B -178.61(18) . . . . ?
C17B C18B C19B C20B -0.2(3) . . . . ?
C18B C17B C22B C9B 179.99(18) . . . . ?
C18B C17B C22B C21B -0.8(3) . . . . ?
C18B C19B C20B C21B 0.0(3) . . . . ?
C19B C20B C21B C22B -0.3(3) . . . . ?
C20B C21B C22B C9B 179.90(19) . . . . ?
C20B C21B C22B C17B 0.7(3) . . . . ?
C22B C9B C10B C11B 50.3(2) . . . . ?
C22B C17B C18B C19B 0.5(3) . . . . ?

_olex2_submission_original_sample_id bm011120_1_1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.730
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, pentane'
