#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:12:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127060
loop_
_publ_author_name
'Yang, Yurong'
'Zhang, Kaixin'
'Yang, Jian'
'Zhu, Guoxun'
'Chen, Weijie'
'Zhang, Chao'
'Zhou, Zhi'
'Yi, Wei'
_publ_section_title
;
 Ru(II)-Catalyzed and acidity-controlled tunable [5+1]/[5+2] annulation
 for building ring-fused quinazolines and 1,3-benzodiazepines.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11315
_journal_page_last               11318
_journal_paper_doi               10.1039/d0cc04041j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C26 H23 N3'
_chemical_formula_sum            'C26 H23 N3'
_chemical_formula_weight         377.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.1840(10)
_cell_angle_beta                 94.2870(10)
_cell_angle_gamma                111.2000(10)
_cell_formula_units_Z            2
_cell_length_a                   9.03800(10)
_cell_length_b                   10.71960(10)
_cell_length_c                   10.86540(10)
_cell_measurement_reflns_used    18353
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9850
_cell_measurement_theta_min      4.1350
_cell_volume                     965.509(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -91.00   0.50    0.50    --  -46.37 -73.00 178.00   52
  2  ω    -49.00  14.00   0.50    0.50    --  -46.37  73.00 -52.00  126
  3  ω    -80.00 -24.00   0.50    0.50    --  -46.37 -73.00 178.00  112
  4  ω     25.00 110.00   0.50    0.50    --   46.37  73.00 -52.00  170
  5  ω     15.00  69.00   0.50    0.50    --   46.37 -73.00 178.00  108
  6  ω   -146.00 -80.00   0.50    1.00    -- -100.00 -73.00 178.00  132
  7  ω     83.00 150.00   0.50    1.00    --  105.44  73.00 -52.00  134
  8  ω     37.00 128.00   0.50    1.00    --  105.44 -73.00 178.00  182
  9  ω    -84.00 -59.00   0.50    0.50    --  -46.37 125.00 150.00   50
 10  ω   -108.00 -72.00   0.50    0.50    --  -46.37-125.00 -60.00   72
 11  ω     15.00  93.00   0.50    0.50    --   46.37-125.00-180.00  156
 12  ω   -108.00 -83.00   0.50    1.00    -- -100.00 -94.00 150.00   50
 13  ω    -59.00 -33.00   0.50    1.00    -- -100.00  77.00 150.00   52
 14  ω   -162.00-137.00   0.50    1.00    -- -100.00 -94.00 150.00   50
 15  ω    -99.00 -74.00   0.50    1.00    -- -100.00  73.00 -52.00   50
 16  ω   -174.00 -82.00   0.50    1.00    -- -100.00 -15.00-150.00  184
 17  ω    -68.00 -28.00   0.50    1.00    -- -100.00  45.00 150.00   80
 18  ω   -120.00 -63.00   0.50    1.00    -- -100.00  77.00 150.00  114
 19  ω   -114.00 -30.00   0.50    1.00    -- -100.00  45.00  30.00  168
 20  ω     37.00 108.00   0.50    1.00    --  105.44 -94.00-180.00  142
 21  ω    142.00 168.00   0.50    1.00    --  105.44  77.00-120.00   52
 22  ω     31.00 122.00   0.50    1.00    --  105.44 -15.00 -60.00  182
 23  ω     38.00  65.00   0.50    1.00    --  105.44 -94.00  60.00   54
 24  ω     85.00 136.00   0.50    1.00    --  105.44  77.00-120.00  102
 25  ω    134.00 178.00   0.50    1.00    --  105.44  15.00 -90.00   88
 26  ω     88.00 114.00   0.50    1.00    --  105.44  15.00 -90.00   52
 27  ω     57.00 104.00   0.50    1.00    --  105.44 -94.00 -30.00   94
 28  ω     71.00 100.00   0.50    1.00    --  105.44 -94.00  60.00   58
 29  ω     59.00 115.00   0.50    1.00    --  105.44-125.00  30.00  112
 30  ω     60.00  85.00   0.50    1.00    --  105.44 -94.00  30.00   50
 31  ω    -24.00  22.00   0.50    1.00    --   46.37 -72.00 178.00   92
 32  ω    -16.00  12.00   0.50    1.00    --   16.00  97.00-150.18   56
 33  ω      4.00  29.00   0.50    1.00    --   36.00  94.00  41.12   50
 34  ω     10.00  35.00   0.50    1.00    --   40.00  91.00 140.48   50
 35  ω    -48.00 -23.00   0.50    1.00    --  -46.37 -77.00 -30.00   50
 36  ω    -69.00 -32.00   0.50    1.00    --  -46.37 -38.00  30.00   74
 37  ω    -59.00 -24.00   0.50    1.00    --  -46.37 -77.00 -60.00   70
 38  ω     33.00  65.00   0.50    1.00    --   46.37  38.00  90.00   64
 39  ω     28.00  54.00   0.50    1.00    --   52.00  78.00  82.90   52
 40  ω    100.00 125.00   0.50    1.00    --   52.00  78.00  82.90   50
 41  ω     27.00  54.00   0.50    1.00    --   52.00  80.00 149.62   54
 42  ω     28.00  54.00   0.50    1.00    --   52.00  78.00-146.81   52
 43  ω     32.00  58.00   0.50    1.00    --   56.00  78.00-116.55   52
 44  ω     32.00  58.00   0.50    1.00    --   56.00  78.00-100.07   52
 45  ω     31.00  56.00   0.50    1.00    --   56.00  79.00 -69.75   50
 46  ω    -61.00 -35.00   0.50    1.00    --  -60.00 -79.00 -37.29   52
 47  ω   -131.00-105.00   0.50    1.00    --  -60.00 -79.00 127.02   52
 48  ω    -61.00 -35.00   0.50    1.00    --  -60.00 -79.00 127.02   52
 49  ω     35.00  61.00   0.50    1.00    --   60.00  80.00  15.90   52
 50  ω    -70.00 -44.00   0.50    1.00    --  -64.00 -82.00 162.07   52
 51  ω   -136.00-110.00   0.50    1.00    --  -64.00 -80.00  33.80   52
 52  ω    -66.00 -40.00   0.50    1.00    --  -64.00 -77.00  71.88   52
 53  ω    -65.00 -39.00   0.50    1.00    --  -64.00 -80.00  33.80   52
 54  ω     42.00  83.00   0.50    1.00    --   68.00  83.00-168.50   82
 55  ω     44.00  70.00   0.50    1.00    --   68.00  77.00-112.14   52
 56  ω    -71.00 -45.00   0.50    1.00    --  -72.00 -83.00 -41.64   52
 57  ω    -77.00 -51.00   0.50    1.00    --  -72.00 -71.00 100.50   52
 58  ω    -75.00 -50.00   0.50    1.00    --  -72.00 -72.00 -94.57   50
 59  ω    -81.00 -55.00   0.50    2.00    --  -76.00 -70.00 -11.11   52
 60  ω    -81.00 -55.00   0.50    2.00    --  -76.00 -74.00-158.43   52
 61  ω    -83.00 -58.00   0.50    2.00    --  -80.00 -73.00-165.91   50
 62  ω    -84.00 -58.00   0.50    2.00    --  -80.00 -75.00  79.44   52
 63  ω   -104.00 -55.00   0.50    2.00    --  -80.00 -83.00 173.70   98
 64  ω    -80.00 -54.00   0.50    2.00    --  -80.00 -81.00  43.39   52
 65  ω    -83.00 -57.00   0.50    2.00    --  -80.00 -78.00  72.72   52
 66  ω    -80.00 -54.00   0.50    2.00    --  -80.00 -83.00   0.05   52
 67  ω    -87.00 -61.00   0.50    2.00    --  -84.00 -80.00 152.60   52
 68  ω    -91.00 -66.00   0.50    2.00    --  -84.00 -61.00  84.23   50
 69  ω    -83.00 -58.00   0.50    2.00    --  -84.00 -82.00  43.39   50
 70  ω    -91.00 -65.00   0.50    2.00    --  -84.00 -67.00-140.03   52
 71  ω    -90.00 -64.00   0.50    2.00    --  -84.00 -67.00-118.51   52
 72  ω    -92.00 -67.00   0.50    2.00    --  -88.00 -69.00-179.40   50
 73  ω    -92.00 -66.00   0.50    2.00    --  -88.00 -72.00 -21.57   52
 74  ω    -91.00 -65.00   0.50    2.00    --  -88.00 -75.00 101.96   52
 75  ω    -95.00 -69.00   0.50    2.00    --  -88.00 -74.00 -53.97   52
 76  ω    -90.00 -64.00   0.50    2.00    --  -88.00 -77.00 -34.36   52
 77  ω    -92.00 -66.00   0.50    2.00    --  -88.00 -72.00  60.60   52
 78  ω    -92.00 -66.00   0.50    2.00    --  -88.00 -73.00 -88.20   52
 79  ω   -172.00-115.00   0.50    2.00    -- -100.00 -74.00 104.15  114
 80  ω   -147.00 -79.00   0.50    2.00    -- -100.00 -77.00  60.00  136
 81  ω   -118.00 -77.00   0.50    2.00    -- -100.00 -77.00   0.00   82
 82  ω   -108.00 -82.00   0.50    2.00    -- -100.00 -72.00 156.32   52
 83  ω   -125.00 -83.00   0.50    2.00    -- -100.00 -65.00  66.21   84
 84  ω   -168.00-124.00   0.50    2.00    -- -100.00 -77.00   0.00   88
 85  ω   -115.00 -78.00   0.50    2.00    -- -100.00 -77.00 150.00   74
 86  ω   -153.00-121.00   0.50    2.00    -- -100.00 -77.00 150.00   64
 87  ω   -105.00 -78.00   0.50    2.00    -- -100.00 -77.00  48.85   54
 88  ω   -166.00-141.00   0.50    2.00    -- -100.00 -77.00  48.85   50
 89  ω   -113.00 -81.00   0.50    2.00    -- -100.00 -72.00  91.34   64
 90  ω   -137.00-112.00   0.50    2.00    -- -100.00 -72.00 156.32   50
 91  ω   -159.00-133.00   0.50    2.00    -- -100.00 -78.00 -39.69   52
 92  ω   -102.00 -77.00   0.50    2.00    -- -100.00 -75.00 -26.22   50
 93  ω   -107.00 -81.00   0.50    2.00    -- -100.00 -64.00 -83.07   52
 94  ω   -145.00-119.00   0.50    2.00    -- -100.00 -75.00 -26.22   52
 95  ω   -173.00-136.00   0.50    2.00    -- -100.00 -72.00  91.34   74
 96  ω   -105.00 -79.00   0.50    2.00    -- -100.00 -74.00 136.42   52
 97  ω   -101.00 -76.00   0.50    2.00    -- -100.00 -76.00-146.22   50
 98  ω   -155.00-129.00   0.50    2.00    -- -100.00 -76.00-146.22   52
 99  ω   -102.00 -77.00   0.50    2.00    -- -100.00 -74.00  23.95   50
100  ω   -137.00-112.00   0.50    2.00    -- -100.00 -74.00  23.95   50
101  ω   -169.00-126.00   0.50    2.00    -- -100.00 -74.00 136.42   86
102  ω   -115.00 -77.00   0.50    2.00    -- -100.00 -78.00 -39.69   76
103  ω   -108.00 -82.00   0.50    2.00    -- -100.00 -61.00-150.00   52
104  ω    -66.00 -41.00   0.50    2.00    -- -100.00 125.00-150.00   50
105  ω   -115.00 -89.00   0.50    2.00    -- -100.00 125.00-150.00   52
106  ω   -127.00 -85.00   0.50    2.00    -- -100.00 -30.00  60.00   84
107  ω    -99.00 -74.00   0.50    2.00    -- -100.00 -81.00-172.62   50
108  ω   -172.00-125.00   0.50    2.00    -- -100.00 -81.00-172.62   94
109  ω   -108.00 -75.00   0.50    2.00    -- -100.00 -80.00  17.94   66
110  ω   -124.00 -76.00   0.50    2.00    -- -100.00 -77.00  30.00   96
111  ω   -110.00 -81.00   0.50    2.00    -- -100.00 -67.00 -84.73   58
112  ω   -102.00 -77.00   0.50    2.00    -- -100.00 -89.00 -91.13   50
113  ω   -161.00-135.00   0.50    2.00    -- -100.00 -77.00  30.00   52
114  ω   -107.00 -77.00   0.50    2.00    -- -100.00 -74.00 104.15   60
115  ω     80.00 106.00   0.50    2.00    --  107.00 125.00 150.00   52
116  ω     83.00 109.00   0.50    2.00    --  107.00  77.00-150.00   52
117  ω     98.00 123.00   0.50    2.00    --  107.00 -61.00-180.00   50
118  ω     85.00 123.00   0.50    2.00    --  107.00 -61.00   0.00   76
119  ω     53.00  78.00   0.50    2.00    --  107.00 -61.00-180.00   50
120  ω     36.00  62.00   0.50    2.00    --  107.00 -61.00   0.00   52
121  ω     57.00  98.00   0.50    2.00    --  107.00 -94.00 -60.00   82
122  ω     93.00 164.00   0.50    2.00    --  107.00  77.00   0.00  142
123  ω     90.00 116.00   0.50    2.00    --  107.00-125.00 150.00   52
124  ω     92.00 128.00   0.50    2.00    --  107.00  61.00-180.00   72
125  ω     54.00  80.00   0.50    2.00    --  107.00 -94.00-150.00   52
126  ω    146.00 177.00   0.50    2.00    --  107.00  61.00 -90.00   62
127  ω     84.00 109.00   0.50    2.00    --  107.00 -94.00 120.00   50
128  ω    140.00 176.00   0.50    2.00    --  107.00 125.00 150.00   72
129  ω    141.00 167.00   0.50    2.00    --  107.00  77.00-150.00   52
130  ω    -17.00  30.00   0.50    1.00    --   16.00  97.00-150.18   94
131  ω      4.00  36.00   0.50    1.00    --   36.00  94.00  41.12   64
132  ω     10.00  44.00   0.50    1.00    --   40.00  91.00 140.48   68
133  ω   -118.00 -30.00   0.50    1.00    --  -46.37 -57.00-180.00  176
134  ω   -140.00 -44.00   0.50    1.00    --  -68.00 -77.00 -70.82  192
135  ω   -140.00 -51.00   0.50    1.00    --  -68.00 -59.00  55.32  178
136  ω     42.00 134.00   0.50    1.00    --   68.00  83.00-168.50  184
137  ω   -145.00 -55.00   0.50    1.00    --  -72.00 -54.00 174.12  180
138  ω   -145.00 -56.00   0.50    1.00    --  -72.00 -55.00 -38.68  178
139  ω   -145.00 -53.00   0.50    1.00    --  -72.00 -66.00  80.29  184
140  ω   -145.00 -53.00   0.50    1.00    --  -72.00 -64.00 115.96  184
141  ω     51.00 149.00   0.50    1.00    --   76.00  80.00  82.45  196
142  ω    107.00 132.00   0.50    2.00    --  107.00  72.00 -51.00   50
143  ω    107.00 132.00   0.50    2.00    --  107.00  72.00 -51.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0422133000
_diffrn_orient_matrix_UB_12      0.1508122000
_diffrn_orient_matrix_UB_13      0.0522451000
_diffrn_orient_matrix_UB_21      -0.1062876000
_diffrn_orient_matrix_UB_22      -0.0408653000
_diffrn_orient_matrix_UB_23      0.1039987000
_diffrn_orient_matrix_UB_31      0.1446315000
_diffrn_orient_matrix_UB_32      0.0006425000
_diffrn_orient_matrix_UB_33      0.0850108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35376
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.934
_diffrn_reflns_theta_min         4.136
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0441
_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)+(0.0512P)²+0.3299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3371
_reflns_number_total             3944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04041j2.cif
_cod_data_source_block           fanwx_191028
_cod_depositor_comments
'Adding full bibliography for 7127060--7127061.cif.'
_cod_database_code               7127060
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.890
_diffrn_oxdiff_digest_frames
;
01e636b95384520beb903a31cee7f26f5603028d0f8
;
_diffrn_oxdiff_digest_hkl
;
01bc8b386e522fca60add06397af05c5fcbdb8
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C26(H26), C21(H21), C9(H9), C25(H25), C11(H11), C23(H23), C24(H24),
 C20(H20), C19(H19), C17(H17), C10(H10), C18(H18)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.712
_oxdiff_exptl_absorpt_empirical_full_min 0.188
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N6 N 0.30841(14) 0.74085(10) 0.25447(10) 0.0215(2) Uani 1 1 d . . . . .
N3 N 0.29516(14) 0.87220(11) 0.10798(10) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.47834(15) 0.75940(12) 0.09879(11) 0.0278(3) Uani 1 1 d . . . . .
C2 C 0.36344(16) 0.79341(12) 0.14892(12) 0.0216(3) Uani 1 1 d . . . . .
C13 C 0.53805(16) 0.67365(13) 0.15222(12) 0.0225(3) Uani 1 1 d . . . . .
C12 C 0.65817(16) 0.65494(13) 0.08826(12) 0.0245(3) Uani 1 1 d . . . . .
C16 C 0.20115(16) 0.49951(13) 0.27836(12) 0.0224(3) Uani 1 1 d . . . . .
C5 C 0.18818(16) 0.78913(12) 0.28081(12) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.48733(16) 0.61665(13) 0.25650(12) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.18279(16) 0.87035(12) 0.18980(12) 0.0227(3) Uani 1 1 d . . . . .
C22 C 0.08524(17) 0.76707(13) 0.37144(13) 0.0256(3) Uani 1 1 d . . . . .
H22 H 0.088906 0.712190 0.430540 0.031 Uiso 1 1 calc R . . . .
C26 C 0.37924(17) 0.68105(13) 0.45532(12) 0.0231(3) Uani 1 1 d . . . . .
H26 H 0.309809 0.625703 0.502609 0.028 Uiso 1 1 calc R . . . .
C21 C 0.09460(17) 0.47427(13) 0.16953(12) 0.0251(3) Uani 1 1 d . . . . .
H21 H 0.106903 0.542331 0.121311 0.030 Uiso 1 1 calc R . . . .
C7 C 0.34531(16) 0.63573(12) 0.31358(12) 0.0215(3) Uani 1 1 d . . . . .
C9 C 0.56730(17) 0.53754(13) 0.29947(13) 0.0251(3) Uani 1 1 d . . . . .
H9 H 0.538660 0.497173 0.369545 0.030 Uiso 1 1 calc R . . . .
C25 C 0.07399(17) 0.93429(13) 0.19024(13) 0.0263(3) Uani 1 1 d . . . . .
H25 H 0.070194 0.989619 0.131602 0.032 Uiso 1 1 calc R . . . .
C27 C 0.49685(17) 0.79070(13) 0.51871(13) 0.0248(3) Uani 1 1 d . . . . .
C11 C 0.73472(17) 0.57603(14) 0.13217(14) 0.0280(3) Uani 1 1 d . . . . .
H11 H 0.815392 0.561315 0.091573 0.034 Uiso 1 1 calc R . . . .
C23 C -0.02351(17) 0.83123(14) 0.36924(13) 0.0274(3) Uani 1 1 d . . . . .
H23 H -0.094467 0.819007 0.428490 0.033 Uiso 1 1 calc R . . . .
C24 C -0.02918(18) 0.91323(14) 0.28091(14) 0.0286(3) Uani 1 1 d . . . . .
H24 H -0.103430 0.954773 0.282515 0.034 Uiso 1 1 calc R . . . .
C20 C -0.02872(18) 0.34944(14) 0.13277(13) 0.0289(3) Uani 1 1 d . . . . .
H20 H -0.098864 0.334562 0.060506 0.035 Uiso 1 1 calc R . . . .
C19 C -0.04842(18) 0.24657(14) 0.20280(14) 0.0305(3) Uani 1 1 d . . . . .
H19 H -0.131288 0.162653 0.177914 0.037 Uiso 1 1 calc R . . . .
C17 C 0.18037(18) 0.39544(14) 0.34782(13) 0.0288(3) Uani 1 1 d . . . . .
H17 H 0.249995 0.409777 0.420260 0.035 Uiso 1 1 calc R . . . .
C10 C 0.68952(18) 0.51849(14) 0.23842(14) 0.0286(3) Uani 1 1 d . . . . .
H10 H 0.742077 0.466316 0.269135 0.034 Uiso 1 1 calc R . . . .
C14 C 0.55385(18) 0.80151(15) -0.01159(13) 0.0288(3) Uani 1 1 d . . . . .
H14A H 0.604828 0.899485 -0.001393 0.035 Uiso 1 1 calc R . . . .
H14B H 0.475922 0.769403 -0.086176 0.035 Uiso 1 1 calc R . . . .
C15 C 0.67915(18) 0.73465(15) -0.01933(13) 0.0282(3) Uani 1 1 d . . . . .
H15A H 0.659445 0.675013 -0.098695 0.034 Uiso 1 1 calc R . . . .
H15B H 0.786532 0.802903 -0.010151 0.034 Uiso 1 1 calc R . . . .
C29 C 0.62404(17) 0.89184(14) 0.46242(14) 0.0286(3) Uani 1 1 d . . . . .
H29A H 0.621986 0.856235 0.376452 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.726878 0.909525 0.507572 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.604834 0.974620 0.467129 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.5079(2) 0.82329(15) 0.65891(13) 0.0319(3) Uani 1 1 d . . . . .
H28A H 0.413979 0.762703 0.686607 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.515875 0.915100 0.682145 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.601004 0.812813 0.697286 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.0563(2) 0.26986(14) 0.31006(14) 0.0331(3) Uani 1 1 d . . . . .
H18 H 0.043899 0.201088 0.357450 0.040 Uiso 1 1 calc R . . . .
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'
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
C2 N6 C5 104.93(11) . . ?
C2 N6 C7 128.08(11) . . ?
C5 N6 C7 126.09(11) . . ?
C2 N3 C4 103.66(11) . . ?
C2 N1 C13 120.10(12) . . ?
C2 N1 C14 128.01(12) . . ?
C13 N1 C14 111.89(11) . . ?
N3 C2 N6 114.99(12) . . ?
N3 C2 N1 126.75(12) . . ?
N1 C2 N6 118.26(12) . . ?
N1 C13 C12 110.73(12) . . ?
C8 C13 N1 124.57(12) . . ?
C8 C13 C12 124.69(13) . . ?
C13 C12 C15 108.65(12) . . ?
C11 C12 C13 118.25(13) . . ?
C11 C12 C15 133.08(13) . . ?
C21 C16 C7 120.41(12) . . ?
C17 C16 C21 118.17(12) . . ?
C17 C16 C7 121.24(12) . . ?
N6 C5 C4 105.53(11) . . ?
C22 C5 N6 132.01(13) . . ?
C22 C5 C4 122.45(13) . . ?
C13 C8 C7 120.12(12) . . ?
C13 C8 C9 115.93(13) . . ?
C9 C8 C7 123.87(12) . . ?
N3 C4 C5 110.86(12) . . ?
C25 C4 N3 129.21(12) . . ?
C25 C4 C5 119.93(13) . . ?
C5 C22 H22 121.7 . . ?
C5 C22 C23 116.52(13) . . ?
C23 C22 H22 121.7 . . ?
C7 C26 H26 116.3 . . ?
C27 C26 H26 116.3 . . ?
C27 C26 C7 127.37(12) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.89(13) . . ?
C20 C21 H21 119.6 . . ?
N6 C7 C16 108.93(10) . . ?
N6 C7 C8 107.62(10) . . ?
N6 C7 C26 108.86(10) . . ?
C8 C7 C16 107.23(10) . . ?
C26 C7 C16 110.95(10) . . ?
C26 C7 C8 113.12(11) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.68(13) . . ?
C10 C9 H9 119.7 . . ?
C4 C25 H25 121.0 . . ?
C4 C25 C24 118.04(13) . . ?
C24 C25 H25 121.0 . . ?
C26 C27 C29 125.46(13) . . ?
C26 C27 C28 120.22(13) . . ?
C29 C27 C28 114.30(12) . . ?
C12 C11 H11 120.5 . . ?
C12 C11 C10 119.05(13) . . ?
C10 C11 H11 120.5 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.80(13) . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 121.25(13) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.44(13) . . ?
C19 C20 H20 119.8 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.29(13) . . ?
C18 C19 H19 120.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.66(13) . . ?
C18 C17 H17 119.7 . . ?
C9 C10 C11 121.38(13) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
N1 C14 H14A 111.0 . . ?
N1 C14 H14B 111.0 . . ?
N1 C14 C15 103.94(11) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C12 C15 C14 104.73(11) . . ?
C12 C15 H15A 110.8 . . ?
C12 C15 H15B 110.8 . . ?
C14 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C18 C17 120.55(14) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
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
N6 C2 1.3871(17) . ?
N6 C5 1.3953(17) . ?
N6 C7 1.4880(16) . ?
N3 C2 1.3123(17) . ?
N3 C4 1.3954(18) . ?
N1 C2 1.3479(18) . ?
N1 C13 1.3851(18) . ?
N1 C14 1.4638(17) . ?
C13 C12 1.3918(19) . ?
C13 C8 1.3840(19) . ?
C12 C11 1.377(2) . ?
C12 C15 1.5160(19) . ?
C16 C21 1.4000(19) . ?
C16 C7 1.5447(18) . ?
C16 C17 1.3891(19) . ?
C5 C4 1.4061(18) . ?
C5 C22 1.3882(19) . ?
C8 C7 1.5334(19) . ?
C8 C9 1.3970(19) . ?
C4 C25 1.387(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(2) . ?
C26 H26 0.9300 . ?
C26 C7 1.5285(17) . ?
C26 C27 1.3305(19) . ?
C21 H21 0.9300 . ?
C21 C20 1.3832(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.390(2) . ?
C27 C29 1.4969(19) . ?
C27 C28 1.5071(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.395(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(2) . ?
C24 H24 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.384(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(2) . ?
C10 H10 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.546(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C18 H18 0.9300 . ?
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
N6 C5 C4 N3 0.51(14) . . . . ?
N6 C5 C4 C25 -179.95(11) . . . . ?
N6 C5 C22 C23 -179.05(13) . . . . ?
N3 C4 C25 C24 178.30(13) . . . . ?
N1 C13 C12 C11 177.68(11) . . . . ?
N1 C13 C12 C15 -0.77(15) . . . . ?
N1 C13 C8 C7 5.9(2) . . . . ?
N1 C13 C8 C9 -177.27(12) . . . . ?
N1 C14 C15 C12 1.83(14) . . . . ?
C2 N6 C5 C4 -1.33(13) . . . . ?
C2 N6 C5 C22 177.09(14) . . . . ?
C2 N6 C7 C16 -102.86(14) . . . . ?
C2 N6 C7 C8 13.09(17) . . . . ?
C2 N6 C7 C26 136.04(13) . . . . ?
C2 N3 C4 C5 0.58(14) . . . . ?
C2 N3 C4 C25 -178.91(13) . . . . ?
C2 N1 C13 C12 -178.33(11) . . . . ?
C2 N1 C13 C8 0.5(2) . . . . ?
C2 N1 C14 C15 178.04(13) . . . . ?
C13 N1 C2 N6 0.25(19) . . . . ?
C13 N1 C2 N3 -179.41(12) . . . . ?
C13 N1 C14 C15 -2.43(15) . . . . ?
C13 C12 C11 C10 -0.12(19) . . . . ?
C13 C12 C15 C14 -0.73(15) . . . . ?
C13 C8 C7 N6 -11.18(16) . . . . ?
C13 C8 C7 C16 105.88(13) . . . . ?
C13 C8 C7 C26 -131.48(12) . . . . ?
C13 C8 C9 C10 -0.39(19) . . . . ?
C12 C13 C8 C7 -175.45(12) . . . . ?
C12 C13 C8 C9 1.35(19) . . . . ?
C12 C11 C10 C9 1.0(2) . . . . ?
C16 C21 C20 C19 -0.4(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C5 N6 C2 N3 1.88(14) . . . . ?
C5 N6 C2 N1 -177.82(11) . . . . ?
C5 N6 C7 C16 64.61(15) . . . . ?
C5 N6 C7 C8 -179.44(11) . . . . ?
C5 N6 C7 C26 -56.49(16) . . . . ?
C5 C4 C25 C24 -1.14(19) . . . . ?
C5 C22 C23 C24 0.0(2) . . . . ?
C8 C13 C12 C11 -1.1(2) . . . . ?
C8 C13 C12 C15 -179.55(12) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C4 N3 C2 N6 -1.53(14) . . . . ?
C4 N3 C2 N1 178.14(13) . . . . ?
C4 C5 C22 C23 -0.86(19) . . . . ?
C4 C25 C24 C23 0.4(2) . . . . ?
C22 C5 C4 N3 -178.09(12) . . . . ?
C22 C5 C4 C25 1.44(19) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C21 C16 C7 N6 24.47(16) . . . . ?
C21 C16 C7 C8 -91.73(14) . . . . ?
C21 C16 C7 C26 144.29(12) . . . . ?
C21 C16 C17 C18 -0.3(2) . . . . ?
C21 C20 C19 C18 0.1(2) . . . . ?
C7 N6 C2 N3 171.43(11) . . . . ?
C7 N6 C2 N1 -8.27(19) . . . . ?
C7 N6 C5 C4 -171.15(11) . . . . ?
C7 N6 C5 C22 7.3(2) . . . . ?
C7 C16 C21 C20 175.72(12) . . . . ?
C7 C16 C17 C18 -175.45(13) . . . . ?
C7 C8 C9 C10 176.27(12) . . . . ?
C7 C26 C27 C29 -1.5(2) . . . . ?
C7 C26 C27 C28 177.18(13) . . . . ?
C9 C8 C7 N6 172.29(11) . . . . ?
C9 C8 C7 C16 -70.65(15) . . . . ?
C9 C8 C7 C26 51.99(16) . . . . ?
C27 C26 C7 N6 -62.39(18) . . . . ?
C27 C26 C7 C16 177.75(13) . . . . ?
C27 C26 C7 C8 57.20(18) . . . . ?
C11 C12 C15 C14 -178.86(14) . . . . ?
C20 C19 C18 C17 0.1(2) . . . . ?
C17 C16 C21 C20 0.5(2) . . . . ?
C17 C16 C7 N6 -160.47(12) . . . . ?
C17 C16 C7 C8 83.33(15) . . . . ?
C17 C16 C7 C26 -40.65(17) . . . . ?
C14 N1 C2 N6 179.75(12) . . . . ?
C14 N1 C2 N3 0.1(2) . . . . ?
C14 N1 C13 C12 2.10(16) . . . . ?
C14 N1 C13 C8 -179.12(12) . . . . ?
C15 C12 C11 C10 177.87(14) . . . . ?
