#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:17:21 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126898.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_7126898
loop_
_publ_author_name
'Ou, Xiao'
'Li, Xizhen'
'Rong, Haowei'
'Yu, Lian'
'Lu, Ming'
_publ_section_title
;
 A general method for cultivating single crystals from melt microdroplets.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9950
_journal_page_last               9953
_journal_paper_doi               10.1039/d0cc03157g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C22 H24 Cl F N4 O3'
_chemical_formula_sum            'C22 H24 Cl F N4 O3'
_chemical_formula_weight         446.90
_chemical_melting_point          468.5
_chemical_name_common            Gefitinib
_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             2019-12-25
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-03-01 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.6600(10)
_cell_angle_beta                 97.5860(10)
_cell_angle_gamma                101.8710(10)
_cell_formula_units_Z            2
_cell_length_a                   8.81100(10)
_cell_length_b                   9.6610(2)
_cell_length_c                   12.4893(2)
_cell_measurement_reflns_used    26680
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9180
_cell_measurement_theta_min      3.5890
_cell_volume                     1026.74(3)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -9.00   0.50    0.09    --  -46.62 123.00 -63.00  170
  2  ω   -119.00 -55.00   0.50    0.09    --  -46.62-149.00  52.00  128
  3  ω   -109.00 -23.00   0.50    0.09    --  -46.62 149.00  99.00  172
  4  ω   -119.00 -73.00   0.50    0.09    --  -46.62-123.00-143.00   92
  5  ω     14.00  94.00   0.50    0.09    --   46.62-123.00-143.00  160
  6  ω     28.00 110.00   0.50    0.09    --   46.62-149.00  52.00  164
  7  ω     59.00 120.00   0.50    0.09    --   46.62 149.00  99.00  122
  8  ω   -171.00 -55.00   0.50    0.37    -- -100.00-149.00  52.00  232
  9  ω   -115.00 -27.00   0.50    0.37    -- -100.00 123.00 -63.00  176
 10  ω   -173.00 -73.00   0.50    0.37    -- -100.00-123.00-143.00  200
 11  ω     34.00 115.00   0.50    0.37    --  107.00-123.00-143.00  162
 12  ω     59.00 172.00   0.50    0.37    --  107.00 149.00  99.00  226
 13  ω     34.00 133.00   0.50    0.37    --  107.00-149.00  52.00  198
 14  ω     77.00 178.00   0.50    0.37    --  107.00 123.00 -63.00  202
 15  ω    -22.00   4.00   0.50    0.09    --   16.00 106.00 165.43   52
 16  ω      9.00  43.00   0.50    0.09    --   40.00  92.00 -77.20   68
 17  ω     14.00  44.00   0.50    0.09    --   44.00  91.00  28.95   60
 18  ω     14.00  45.00   0.50    0.09    --   44.00  90.00 -16.87   62
 19  ω   -119.00 -30.00   0.50    0.09    --  -46.62 -57.00-180.00  178
 20  ω   -119.00 -23.00   0.50    0.09    --  -46.62 -77.00-120.00  192
 21  ω     32.00 120.00   0.50    0.09    --   46.62  38.00 -60.00  176
 22  ω     32.00 120.00   0.50    0.09    --   46.62  38.00  30.00  176
 23  ω     24.00 121.00   0.50    0.09    --   48.00  78.00-168.92  194
 24  ω     18.00  43.00   0.50    0.09    --   48.00  90.00  88.79   50
 25  ω     25.00  77.00   0.50    0.09    --   48.00  80.00-144.97  104
 26  ω     73.00  99.00   0.50    0.09    --   52.00  82.00-107.92   52
 27  ω     26.00  52.00   0.50    0.09    --   52.00  82.00-107.92   52
 28  ω     32.00  67.00   0.50    0.09    --   56.00  78.00  22.19   70
 29  ω     36.00  79.00   0.50    0.09    --   56.00  72.00 153.70   86
 30  ω    -71.00 -45.00   0.50    0.09    --  -60.00 -70.00-106.85   52
 31  ω   -118.00 -92.00   0.50    0.09    --  -60.00 -70.00-106.85   52
 32  ω    -62.00 -36.00   0.50    0.09    --  -60.00 -79.00  65.89   52
 33  ω   -119.00 -93.00   0.50    0.09    --  -60.00 -79.00  65.89   52
 34  ω     37.00  65.00   0.50    0.09    --   60.00  75.00  58.58   56
 35  ω     40.00  73.00   0.50    0.09    --   64.00  78.00 111.23   66
 36  ω    -81.00 -46.00   0.50    0.09    --  -68.00 -73.00  12.68   70
 37  ω    -74.00 -43.00   0.50    0.09    --  -68.00 -83.00  61.40   62
 38  ω    -67.00 -42.00   0.50    0.09    --  -68.00 -81.00-167.34   50
 39  ω    -78.00 -45.00   0.50    0.09    --  -68.00 -75.00 -66.47   66
 40  ω    -73.00 -41.00   0.50    0.09    --  -68.00 -83.00-176.25   64
 41  ω    -86.00 -44.00   0.50    0.09    --  -68.00 -78.00 -28.19   84
 42  ω     42.00  68.00   0.50    0.09    --   68.00  83.00 151.63   52
 43  ω    -77.00 -47.00   0.50    0.09    --  -72.00 -80.00-108.11   60
 44  ω    -70.00 -45.00   0.50    0.09    --  -72.00 -83.00 111.37   50
 45  ω    -79.00 -51.00   0.50    0.09    --  -72.00 -69.00 -86.03   56
 46  ω     49.00  75.00   0.50    0.09    --   72.00  76.00  32.28   52
 47  ω    -80.00 -54.00   0.50    0.37    --  -80.00 -83.00-118.62   52
 48  ω    -83.00 -57.00   0.50    0.37    --  -80.00 -74.00  73.58   52
 49  ω    -79.00 -53.00   0.50    0.37    --  -80.00 -83.00  24.29   52
 50  ω    -85.00 -59.00   0.50    0.37    --  -80.00 -73.00  38.92   52
 51  ω    -90.00 -63.00   0.50    0.37    --  -84.00 -69.00-107.37   54
 52  ω    -96.00 -70.00   0.50    0.37    --  -88.00 -62.00-158.57   52
 53  ω    -97.00 -65.00   0.50    0.37    --  -88.00 -76.00 164.50   64
 54  ω    -90.00 -65.00   0.50    0.37    --  -88.00 -75.00 173.46   50
 55  ω    -91.00 -65.00   0.50    0.37    --  -88.00 -74.00 -55.23   52
 56  ω   -100.00 -72.00   0.50    0.37    --  -92.00 -68.00 -33.46   56
 57  ω    -99.00 -73.00   0.50    0.37    --  -92.00 -65.00 -53.65   52
 58  ω    -98.00 -72.00   0.50    0.37    --  -92.00 -74.00  23.23   52
 59  ω    -99.00 -73.00   0.50    0.37    --  -96.00 -76.00  -2.50   52
 60  ω   -104.00 -76.00   0.50    0.37    --  -96.00 -68.00 152.52   56
 61  ω   -143.00 -76.00   0.50    0.37    --  -96.00 -74.00  67.07  134
 62  ω   -158.00-132.00   0.50    0.37    --  -96.00 -76.00  -2.50   52
 63  ω   -139.00-114.00   0.50    0.37    --  -96.00 -68.00 152.52   50
 64  ω    -95.00 -70.00   0.50    0.37    --  -96.00 -81.00 -62.86   50
 65  ω   -160.00-134.00   0.50    0.37    --  -96.00 -81.00 -62.86   52
 66  ω    -99.00 -73.00   0.50    0.37    --  -96.00 -76.00-118.01   52
 67  ω   -137.00 -78.00   0.50    0.37    -- -100.00 -74.00-178.12  118
 68  ω   -173.00-142.00   0.50    0.37    -- -100.00 -74.00-178.12   62
 69  ω   -122.00 -76.00   0.50    0.37    -- -100.00 -77.00  60.00   92
 70  ω   -131.00 -79.00   0.50    0.37    -- -100.00 -70.00   7.54  104
 71  ω   -103.00 -74.00   0.50    0.37    -- -100.00 -83.00  58.28   58
 72  ω   -171.00 -82.00   0.50    0.37    -- -100.00 -61.00 120.00  178
 73  ω   -103.00 -76.00   0.50    0.37    -- -100.00 -78.00-151.07   54
 74  ω   -164.00-138.00   0.50    0.37    -- -100.00 -78.00-151.07   52
 75  ω   -162.00-126.00   0.50    0.37    -- -100.00 -83.00  58.28   72
 76  ω   -110.00 -74.00   0.50    0.37    -- -100.00 -81.00  87.95   72
 77  ω   -105.00 -76.00   0.50    0.37    -- -100.00 -79.00  13.55   58
 78  ω   -102.00 -76.00   0.50    0.37    -- -100.00 -76.00 125.30   52
 79  ω   -101.00 -76.00   0.50    0.37    -- -100.00 -77.00  30.00   50
 80  ω   -102.00 -76.00   0.50    0.37    -- -100.00 -77.00-120.00   52
 81  ω   -147.00-121.00   0.50    0.37    -- -100.00 -77.00-120.00   52
 82  ω   -115.00 -79.00   0.50    0.37    -- -100.00 -74.00 -11.82   72
 83  ω   -163.00-120.00   0.50    0.37    -- -100.00 -74.00 -11.82   86
 84  ω   -113.00 -79.00   0.50    0.37    -- -100.00 -72.00  93.48   68
 85  ω   -106.00 -80.00   0.50    0.37    -- -100.00 -67.00 -56.69   52
 86  ω   -101.00 -76.00   0.50    0.37    -- -100.00 -76.00 159.92   50
 87  ω   -170.00 -76.00   0.50    0.37    -- -100.00 -77.00  90.00  188
 88  ω   -102.00 -76.00   0.50    0.37    -- -100.00 -77.00 -90.00   52
 89  ω   -144.00-118.00   0.50    0.37    -- -100.00 -76.00 159.92   52
 90  ω   -172.00-106.00   0.50    0.37    -- -100.00 -94.00-120.00  132
 91  ω   -164.00-139.00   0.50    0.37    -- -100.00 -77.00 -90.00   50
 92  ω   -106.00 -80.00   0.50    0.37    -- -100.00 -73.00-164.61   52
 93  ω   -124.00 -98.00   0.50    0.37    -- -100.00 -62.00 -94.97   52
 94  ω   -173.00-109.00   0.50    0.37    -- -100.00 -73.00-164.61  128
 95  ω   -172.00 -79.00   0.50    0.37    -- -100.00 -70.00 142.79  186
 96  ω   -173.00-130.00   0.50    0.37    -- -100.00 -62.00 -94.97   86
 97  ω   -111.00 -81.00   0.50    0.37    -- -100.00 -65.00-115.70   60
 98  ω   -102.00 -77.00   0.50    0.37    -- -100.00 -75.00 -37.77   50
 99  ω   -167.00-106.00   0.50    0.37    -- -100.00 -75.00 -37.77  122
100  ω   -104.00 -79.00   0.50    0.37    -- -100.00 149.00  99.00   50
101  ω   -103.00 -77.00   0.50    0.37    -- -100.00 -78.00 115.15   52
102  ω     90.00 177.00   0.50    0.37    --  107.00  61.00-120.00  174
103  ω     34.00  82.00   0.50    0.37    --  107.00 -94.00  30.00   96
104  ω    114.00 145.00   0.50    0.37    --  107.00  30.00  90.00   62
105  ω     34.00  94.00   0.50    0.37    --  107.00 -61.00-150.00  120
106  ω     83.00 108.00   0.50    0.37    --  107.00 -94.00  90.00   50
107  ω     34.00  79.00   0.50    0.37    --  107.00 -94.00  90.00   90
108  ω     84.00 177.00   0.50    0.37    --  107.00  77.00 -30.00  186
109  ω     84.00 117.00   0.50    0.37    --  107.00-125.00 -30.00   66
110  ω     37.00  79.00   0.50    0.37    --  107.00-125.00 -30.00   84
111  ω    106.00 131.00   0.50    0.37    --  107.00 -77.00 120.00   50
112  ω     35.00  92.00   0.50    0.37    --  107.00 -77.00 120.00  114
113  ω    121.00 166.00   0.50    0.37    --  107.00  77.00-150.00   90
114  ω     83.00 112.00   0.50    0.37    --  107.00  77.00-150.00   58
115  ω     90.00 116.00   0.50    0.37    --  107.00-125.00 -60.00   52
116  ω     38.00  64.00   0.50    0.37    --  107.00-125.00 -60.00   52
117  ω     75.00 101.00   0.50    0.37    --  107.00 -94.00 120.00   52
118  ω     34.00  98.00   0.50    0.37    --  107.00 -61.00 -60.00  128
119  ω     38.00  69.00   0.50    0.37    --  107.00 -94.00 120.00   62
120  ω     85.00 162.00   0.50    0.37    --  107.00  77.00   0.00  154
121  ω     71.00 108.00   0.50    0.37    --  107.00 -94.00  60.00   74
122  ω    140.00 170.00   0.50    0.37    --  107.00  77.00 -90.00   60
123  ω     84.00 125.00   0.50    0.37    --  107.00  77.00 -90.00   82
124  ω     37.00  65.00   0.50    0.37    --  107.00 -94.00  60.00   56
;
_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      0.1674044000
_diffrn_orient_matrix_UB_12      0.0915689000
_diffrn_orient_matrix_UB_13      0.0299380000
_diffrn_orient_matrix_UB_21      -0.0198104000
_diffrn_orient_matrix_UB_22      0.0059289000
_diffrn_orient_matrix_UB_23      0.1208206000
_diffrn_orient_matrix_UB_31      0.0650083000
_diffrn_orient_matrix_UB_32      -0.1355260000
_diffrn_orient_matrix_UB_33      0.0113544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.110
_diffrn_reflns_theta_min         3.586
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42500
_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            'clear light colourless'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0340
_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)+(0.0484P)²+0.3245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3892
_reflns_number_total             4234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03157g2.cif
_cod_data_source_block           Gefitinib-100k-XOu
_cod_depositor_comments
'Adding full bibliography for 7126896--7126915.cif.'
_cod_database_code               7126898
_shelx_shelxl_version_number     2016/6
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00N(H00C,H00D), C00O(H00E,H00G), C00Q(H00I,H00J), C00S(H00Q,
 H00R), C00T(H00S,H00T), C00V(H00V,H00W)
2.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00F(H00F), C00H(H00H), C00K(H00K), C00M(H00M), C00P(H00P),
 C00U(H00U)
2.c Idealised Me refined as rotating group:
 C00R(H00L,H00N,H00O)
;
_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 3.155
_oxdiff_exptl_absorpt_empirical_full_min 0.536
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
Cl01 Cl 1.13709(4) 0.15973(4) 0.07212(3) 0.03055(11) Uani 1 1 d . . . . .
F002 F 1.11133(10) -0.08770(8) 0.19894(6) 0.02813(19) Uani 1 1 d . . . . .
O003 O 0.63881(10) 0.80126(9) 0.34035(7) 0.01893(19) Uani 1 1 d . . . . .
O004 O 0.24157(10) 0.54545(9) -0.15146(7) 0.02016(19) Uani 1 1 d . . . . .
O005 O 0.56911(11) 0.85899(9) 0.52750(7) 0.0215(2) Uani 1 1 d . . . . .
N006 N 0.40192(12) 0.71103(11) 0.04373(8) 0.0175(2) Uani 1 1 d . . . . .
N007 N 0.84901(12) 0.30341(11) 0.54646(8) 0.0198(2) Uani 1 1 d . . . . .
N008 N 0.87282(12) 0.35127(11) 0.36780(8) 0.0179(2) Uani 1 1 d . . . . .
H008 H 0.860798 0.410499 0.320474 0.022 Uiso 1 1 calc R U . . .
N009 N 0.73979(12) 0.45113(11) 0.66427(8) 0.0204(2) Uani 1 1 d . . . . .
C00A C 0.76164(13) 0.50626(12) 0.47851(9) 0.0165(2) Uani 1 1 d . . . . .
C00B C 0.62864(13) 0.74097(13) 0.51919(10) 0.0174(2) Uani 1 1 d . . . . .
C00C C 0.71783(13) 0.53500(13) 0.58075(9) 0.0171(2) Uani 1 1 d . . . . .
C00D C 0.82861(13) 0.38440(12) 0.46609(9) 0.0164(2) Uani 1 1 d . . . . .
C00E C 0.67008(13) 0.70981(12) 0.41462(9) 0.0167(2) Uani 1 1 d . . . . .
C00F C 0.99789(14) 0.25017(13) 0.23521(10) 0.0186(2) Uani 1 1 d . . . . .
H00F H 1.000434 0.332813 0.200532 0.022 Uiso 1 1 calc R U . . .
C00G C 0.67172(14) 0.77043(13) 0.23271(9) 0.0181(2) Uani 1 1 d . . . . .
H00A H 0.617992 0.674608 0.204200 0.022 Uiso 1 1 calc R U . . .
H00B H 0.783476 0.778941 0.233380 0.022 Uiso 1 1 calc R U . . .
C00H C 0.73603(13) 0.59621(13) 0.39555(9) 0.0170(2) Uani 1 1 d . . . . .
H00H H 0.764327 0.577689 0.327797 0.020 Uiso 1 1 calc R U . . .
C00I C 0.93437(13) 0.23659(13) 0.33203(9) 0.0172(2) Uani 1 1 d . . . . .
C00J C 1.05668(14) 0.14132(13) 0.19114(10) 0.0200(2) Uani 1 1 d . . . . .
C00K C 0.93221(14) 0.11233(13) 0.38393(10) 0.0194(2) Uani 1 1 d . . . . .
H00K H 0.889376 0.101708 0.447873 0.023 Uiso 1 1 calc R U . . .
C00L C 1.05449(14) 0.01902(13) 0.24350(10) 0.0203(2) Uani 1 1 d . . . . .
C00M C 0.65123(13) 0.65397(13) 0.59971(9) 0.0179(2) Uani 1 1 d . . . . .
H00M H 0.622563 0.673323 0.667204 0.022 Uiso 1 1 calc R U . . .
C00N C 0.43677(14) 0.83185(13) 0.12702(10) 0.0200(2) Uani 1 1 d . . . . .
H00C H 0.384419 0.805231 0.188617 0.024 Uiso 1 1 calc R U . . .
H00D H 0.397584 0.910613 0.097890 0.024 Uiso 1 1 calc R U . . .
C00O C 0.61348(14) 0.87768(13) 0.16395(9) 0.0190(2) Uani 1 1 d . . . . .
H00E H 0.667205 0.886815 0.100957 0.023 Uiso 1 1 calc R U . . .
H00G H 0.637165 0.969711 0.205630 0.023 Uiso 1 1 calc R U . . .
C00P C 0.99445(15) 0.00483(13) 0.33939(10) 0.0208(3) Uani 1 1 d . . . . .
H00P H 0.995524 -0.077043 0.374548 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.39644(14) 0.63059(14) -0.14531(10) 0.0216(3) Uani 1 1 d . . . . .
H00I H 0.412027 0.662067 -0.216047 0.026 Uiso 1 1 calc R U . . .
H00J H 0.472785 0.574109 -0.124485 0.026 Uiso 1 1 calc R U . . .
C00R C 0.52295(15) 0.89760(14) 0.62885(10) 0.0218(3) Uani 1 1 d . . . . .
H00L H 0.486901 0.984641 0.624832 0.033 Uiso 1 1 calc R U . . .
H00N H 0.611000 0.910354 0.685456 0.033 Uiso 1 1 calc R U . . .
H00O H 0.439954 0.823717 0.644310 0.033 Uiso 1 1 calc R U . . .
C00S C 0.42119(15) 0.75832(13) -0.06344(9) 0.0205(3) Uani 1 1 d . . . . .
H00Q H 0.525684 0.816196 -0.061298 0.025 Uiso 1 1 calc R U . . .
H00R H 0.345843 0.815685 -0.084489 0.025 Uiso 1 1 calc R U . . .
C00T C 0.24350(14) 0.62458(14) 0.03833(10) 0.0222(3) Uani 1 1 d . . . . .
H00S H 0.167031 0.681792 0.019918 0.027 Uiso 1 1 calc R U . . .
H00T H 0.229455 0.590390 0.108489 0.027 Uiso 1 1 calc R U . . .
C00U C 0.80277(15) 0.34342(13) 0.64068(10) 0.0214(3) Uani 1 1 d . . . . .
H00U H 0.817841 0.286367 0.696649 0.026 Uiso 1 1 calc R U . . .
C00V C 0.21821(15) 0.49956(14) -0.04673(10) 0.0224(3) Uani 1 1 d . . . . .
H00V H 0.290581 0.439517 -0.025456 0.027 Uiso 1 1 calc R U . . .
H00W H 0.112398 0.443548 -0.050838 0.027 Uiso 1 1 calc R U . . .
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'
O O 0.0492 0.0322 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C00E O003 C00G 116.68(9) . . ?
C00Q O004 C00V 109.53(9) . . ?
C00B O005 C00R 117.86(9) . . ?
C00S N006 C00N 111.23(9) . . ?
C00S N006 C00T 108.62(9) . . ?
C00T N006 C00N 112.79(9) . . ?
C00D N007 C00U 115.92(11) . . ?
C00D N008 H008 114.7 . . ?
C00D N008 C00I 130.55(10) . . ?
C00I N008 H008 114.7 . . ?
C00U N009 C00C 114.94(10) . . ?
C00C C00A C00D 116.16(11) . . ?
C00C C00A C00H 119.35(11) . . ?
C00H C00A C00D 124.48(11) . . ?
O005 C00B C00E 113.96(10) . . ?
O005 C00B C00M 126.21(11) . . ?
C00M C00B C00E 119.83(11) . . ?
N009 C00C C00A 121.84(11) . . ?
N009 C00C C00M 118.51(11) . . ?
C00A C00C C00M 119.64(11) . . ?
N007 C00D N008 119.58(11) . . ?
N007 C00D C00A 121.90(11) . . ?
N008 C00D C00A 118.53(10) . . ?
O003 C00E C00B 114.69(10) . . ?
O003 C00E C00H 124.97(11) . . ?
C00H C00E C00B 120.34(11) . . ?
C00I C00F H00F 119.9 . . ?
C00J C00F H00F 119.9 . . ?
C00J C00F C00I 120.19(11) . . ?
O003 C00G H00A 110.4 . . ?
O003 C00G H00B 110.4 . . ?
O003 C00G C00O 106.50(9) . . ?
H00A C00G H00B 108.6 . . ?
C00O C00G H00A 110.4 . . ?
C00O C00G H00B 110.4 . . ?
C00A C00H H00H 119.8 . . ?
C00E C00H C00A 120.38(11) . . ?
C00E C00H H00H 119.8 . . ?
C00F C00I N008 115.60(11) . . ?
C00K C00I N008 124.94(11) . . ?
C00K C00I C00F 119.44(11) . . ?
C00F C00J Cl01 119.91(10) . . ?
C00F C00J C00L 119.85(11) . . ?
C00L C00J Cl01 120.22(10) . . ?
C00I C00K H00K 120.2 . . ?
C00P C00K C00I 119.59(11) . . ?
C00P C00K H00K 120.2 . . ?
F002 C00L C00J 119.32(11) . . ?
F002 C00L C00P 120.02(11) . . ?
C00P C00L C00J 120.66(12) . . ?
C00B C00M C00C 120.43(11) . . ?
C00B C00M H00M 119.8 . . ?
C00C C00M H00M 119.8 . . ?
N006 C00N H00C 109.6 . . ?
N006 C00N H00D 109.6 . . ?
N006 C00N C00O 110.28(10) . . ?
H00C C00N H00D 108.1 . . ?
C00O C00N H00C 109.6 . . ?
C00O C00N H00D 109.6 . . ?
C00G C00O C00N 110.77(10) . . ?
C00G C00O H00E 109.5 . . ?
C00G C00O H00G 109.5 . . ?
C00N C00O H00E 109.5 . . ?
C00N C00O H00G 109.5 . . ?
H00E C00O H00G 108.1 . . ?
C00K C00P H00P 119.9 . . ?
C00L C00P C00K 120.25(11) . . ?
C00L C00P H00P 119.9 . . ?
O004 C00Q H00I 109.5 . . ?
O004 C00Q H00J 109.5 . . ?
O004 C00Q C00S 110.62(10) . . ?
H00I C00Q H00J 108.1 . . ?
C00S C00Q H00I 109.5 . . ?
C00S C00Q H00J 109.5 . . ?
O005 C00R H00L 109.5 . . ?
O005 C00R H00N 109.5 . . ?
O005 C00R H00O 109.5 . . ?
H00L C00R H00N 109.5 . . ?
H00L C00R H00O 109.5 . . ?
H00N C00R H00O 109.5 . . ?
N006 C00S C00Q 109.58(10) . . ?
N006 C00S H00Q 109.8 . . ?
N006 C00S H00R 109.8 . . ?
C00Q C00S H00Q 109.8 . . ?
C00Q C00S H00R 109.8 . . ?
H00Q C00S H00R 108.2 . . ?
N006 C00T H00S 109.7 . . ?
N006 C00T H00T 109.7 . . ?
N006 C00T C00V 109.68(10) . . ?
H00S C00T H00T 108.2 . . ?
C00V C00T H00S 109.7 . . ?
C00V C00T H00T 109.7 . . ?
N007 C00U H00U 115.4 . . ?
N009 C00U N007 129.24(11) . . ?
N009 C00U H00U 115.4 . . ?
O004 C00V C00T 111.56(10) . . ?
O004 C00V H00V 109.3 . . ?
O004 C00V H00W 109.3 . . ?
C00T C00V H00V 109.3 . . ?
C00T C00V H00W 109.3 . . ?
H00V C00V H00W 108.0 . . ?
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
Cl01 C00J 1.7330(12) . ?
F002 C00L 1.3552(14) . ?
O003 C00E 1.3617(14) . ?
O003 C00G 1.4379(14) . ?
O004 C00Q 1.4307(14) . ?
O004 C00V 1.4344(14) . ?
O005 C00B 1.3533(15) . ?
O005 C00R 1.4300(14) . ?
N006 C00N 1.4670(15) . ?
N006 C00S 1.4612(15) . ?
N006 C00T 1.4625(15) . ?
N007 C00D 1.3276(15) . ?
N007 C00U 1.3541(16) . ?
N008 H008 0.8600 . ?
N008 C00D 1.3742(15) . ?
N008 C00I 1.4033(16) . ?
N009 C00C 1.3788(15) . ?
N009 C00U 1.3111(17) . ?
C00A C00C 1.4091(16) . ?
C00A C00D 1.4300(17) . ?
C00A C00H 1.4190(16) . ?
C00B C00E 1.4319(16) . ?
C00B C00M 1.3716(17) . ?
C00C C00M 1.4146(17) . ?
C00E C00H 1.3654(17) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.4004(17) . ?
C00F C00J 1.3794(17) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00G C00O 1.5134(16) . ?
C00H H00H 0.9300 . ?
C00I C00K 1.3982(17) . ?
C00J C00L 1.3844(18) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.3892(18) . ?
C00L C00P 1.3752(18) . ?
C00M H00M 0.9300 . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00N C00O 1.5276(17) . ?
C00O H00E 0.9700 . ?
C00O H00G 0.9700 . ?
C00P H00P 0.9300 . ?
C00Q H00I 0.9700 . ?
C00Q H00J 0.9700 . ?
C00Q C00S 1.5117(17) . ?
C00R H00L 0.9600 . ?
C00R H00N 0.9600 . ?
C00R H00O 0.9600 . ?
C00S H00Q 0.9700 . ?
C00S H00R 0.9700 . ?
C00T H00S 0.9700 . ?
C00T H00T 0.9700 . ?
C00T C00V 1.5165(18) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9700 . ?
C00V H00W 0.9700 . ?
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
Cl01 C00J C00L F002 -2.05(16) . . . . ?
Cl01 C00J C00L C00P 178.39(9) . . . . ?
F002 C00L C00P C00K -178.28(11) . . . . ?
O003 C00E C00H C00A -179.13(10) . . . . ?
O003 C00G C00O C00N -81.38(11) . . . . ?
O004 C00Q C00S N006 60.71(13) . . . . ?
O005 C00B C00E O003 -1.75(15) . . . . ?
O005 C00B C00E C00H 178.00(10) . . . . ?
O005 C00B C00M C00C -178.69(11) . . . . ?
N006 C00N C00O C00G -72.37(12) . . . . ?
N006 C00T C00V O004 -58.01(14) . . . . ?
N008 C00I C00K C00P 178.80(11) . . . . ?
N009 C00C C00M C00B 179.41(10) . . . . ?
C00A C00C C00M C00B 0.22(17) . . . . ?
C00B C00E C00H C00A 1.15(17) . . . . ?
C00C N009 C00U N007 0.0(2) . . . . ?
C00C C00A C00D N007 -0.30(16) . . . . ?
C00C C00A C00D N008 179.75(10) . . . . ?
C00C C00A C00H C00E 0.22(17) . . . . ?
C00D N007 C00U N009 0.3(2) . . . . ?
C00D N008 C00I C00F -166.92(11) . . . . ?
C00D N008 C00I C00K 14.87(19) . . . . ?
C00D C00A C00C N009 0.61(16) . . . . ?
C00D C00A C00C C00M 179.77(10) . . . . ?
C00D C00A C00H C00E 179.47(11) . . . . ?
C00E O003 C00G C00O 174.79(9) . . . . ?
C00E C00B C00M C00C 1.14(17) . . . . ?
C00F C00I C00K C00P 0.65(17) . . . . ?
C00F C00J C00L F002 179.43(11) . . . . ?
C00F C00J C00L C00P -0.12(19) . . . . ?
C00G O003 C00E C00B -177.21(9) . . . . ?
C00G O003 C00E C00H 3.05(16) . . . . ?
C00H C00A C00C N009 179.93(10) . . . . ?
C00H C00A C00C C00M -0.91(17) . . . . ?
C00H C00A C00D N007 -179.58(11) . . . . ?
C00H C00A C00D N008 0.47(17) . . . . ?
C00I N008 C00D N007 3.04(19) . . . . ?
C00I N008 C00D C00A -177.01(11) . . . . ?
C00I C00F C00J Cl01 -179.27(9) . . . . ?
C00I C00F C00J C00L -0.75(18) . . . . ?
C00I C00K C00P C00L -1.53(18) . . . . ?
C00J C00F C00I N008 -177.83(10) . . . . ?
C00J C00F C00I C00K 0.49(17) . . . . ?
C00J C00L C00P C00K 1.27(19) . . . . ?
C00M C00B C00E O003 178.40(10) . . . . ?
C00M C00B C00E C00H -1.85(17) . . . . ?
C00N N006 C00S C00Q 175.69(10) . . . . ?
C00N N006 C00T C00V -178.16(10) . . . . ?
C00Q O004 C00V C00T 57.80(13) . . . . ?
C00R O005 C00B C00E 179.39(10) . . . . ?
C00R O005 C00B C00M -0.77(17) . . . . ?
C00S N006 C00N C00O -82.44(12) . . . . ?
C00S N006 C00T C00V 58.07(13) . . . . ?
C00T N006 C00N C00O 155.23(10) . . . . ?
C00T N006 C00S C00Q -59.61(13) . . . . ?
C00U N007 C00D N008 179.85(11) . . . . ?
C00U N007 C00D C00A -0.10(17) . . . . ?
C00U N009 C00C C00A -0.49(17) . . . . ?
C00U N009 C00C C00M -179.66(11) . . . . ?
C00V O004 C00Q C00S -58.86(13) . . . . ?
