#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:17:21 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/69/7126912.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_7126912
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         'C19 H16 Cl N O4'
_chemical_formula_sum            'C19 H16 Cl N O4'
_chemical_formula_weight         357.78
_chemical_melting_point          436
_chemical_name_common            Indomethacin
_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             2019-12-26
_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                69.959(2)
_cell_angle_beta                 87.1970(10)
_cell_angle_gamma                69.501(2)
_cell_formula_units_Z            2
_cell_length_a                   9.21730(10)
_cell_length_b                   9.6060(2)
_cell_length_c                   10.8436(2)
_cell_measurement_reflns_used    16583
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      76.2890
_cell_measurement_theta_min      5.1300
_cell_volume                     842.09(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      99.97(11)
_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 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -31.00   0.50    0.08    --  -46.37 -20.00 132.00  180
  2  ω    -61.00  30.00   0.50    0.08    --  -46.37  20.00 -60.00  182
  3  ω     31.00 122.00   0.50    0.08    --   46.37  20.00 -60.00  182
  4  ω    -29.00  62.00   0.50    0.08    --   46.37 -20.00 132.00  182
  5  ω   -115.00 -24.00   0.50    0.32    -- -100.00  20.00 -60.00  182
  6  ω   -175.00 -85.00   0.50    0.32    -- -100.00 -20.00 132.00  180
  7  ω     92.00 178.00   0.50    0.32    --  107.00  20.00 -60.00  172
  8  ω     31.00 122.00   0.50    0.32    --  107.00 -20.00 132.00  182
  9  ω     10.00 109.00   0.50    0.08    --   36.00  83.00 156.30  198
 10  ω     17.00  45.00   0.50    0.08    --   44.00  84.00 -37.85   56
 11  ω     16.00  45.00   0.50    0.08    --   44.00  86.00-124.53   58
 12  ω   -120.00 -32.00   0.50    0.08    --  -46.37 -38.00  60.00  176
 13  ω   -118.00 -30.00   0.50    0.08    --  -46.37 -57.00 150.00  176
 14  ω   -118.00 -23.00   0.50    0.08    --  -46.37 -77.00  90.00  190
 15  ω   -118.00 -23.00   0.50    0.08    --  -46.37 -77.00-180.00  190
 16  ω   -119.00 -32.00   0.50    0.08    --  -46.37 -43.00 -69.45  174
 17  ω   -120.00 -32.00   0.50    0.08    --  -46.37 -38.00  90.00  176
 18  ω   -118.00 -30.00   0.50    0.08    --  -46.37 -57.00   0.00  176
 19  ω     23.00 118.00   0.50    0.08    --   46.37  77.00-120.00  190
 20  ω    -25.00  63.00   0.50    0.08    --   46.37 -57.00   0.00  176
 21  ω     15.00  95.00   0.50    0.08    --   46.37-125.00 -90.00  160
 22  ω     19.00  45.00   0.50    0.08    --   48.00  89.00  43.04   52
 23  ω     19.00  45.00   0.50    0.08    --   48.00  88.00 -32.39   52
 24  ω     28.00 125.00   0.50    0.08    --   52.00  77.00 140.18  194
 25  ω   -128.00 -30.00   0.50    0.08    --  -56.00 -81.00 -47.86  196
 26  ω     33.00 129.00   0.50    0.08    --   56.00  75.00 158.90  192
 27  ω     32.00 129.00   0.50    0.08    --   56.00  78.00-114.31  194
 28  ω     32.00  57.00   0.50    0.08    --   56.00  79.00  81.85   50
 29  ω   -137.00 -85.00   0.50    0.08    --  -64.00 -72.00 -82.00  104
 30  ω    -75.00 -39.00   0.50    0.08    --  -64.00 -80.00  -8.77   72
 31  ω    -68.00 -42.00   0.50    0.08    --  -64.00 -73.00 170.54   52
 32  ω    -66.00 -40.00   0.50    0.08    --  -64.00 -76.00 -99.88   52
 33  ω    -63.00 -37.00   0.50    0.08    --  -64.00 -83.00  28.47   52
 34  ω    -75.00 -42.00   0.50    0.08    --  -64.00 -72.00 -82.00   66
 35  ω   -130.00-104.00   0.50    0.08    --  -64.00 -83.00  28.47   52
 36  ω    -68.00 -43.00   0.50    0.08    --  -68.00 -79.00-129.84   50
 37  ω    -74.00 -48.00   0.50    0.08    --  -68.00 -71.00 -22.78   52
 38  ω    -75.00 -49.00   0.50    0.08    --  -68.00 -69.00  70.07   52
 39  ω   -137.00-112.00   0.50    0.08    --  -68.00 -79.00-129.84   50
 40  ω    -76.00 -50.00   0.50    0.08    --  -72.00 -74.00  19.08   52
 41  ω    -74.00 -48.00   0.50    0.08    --  -72.00 -76.00 123.50   52
 42  ω    -82.00 -56.00   0.50    0.32    --  -76.00 -68.00 137.73   52
 43  ω    -81.00 -55.00   0.50    0.32    --  -76.00 -73.00 179.30   52
 44  ω    -90.00 -58.00   0.50    0.32    --  -80.00 -73.00 -35.79   64
 45  ω    -86.00 -53.00   0.50    0.32    --  -80.00 -83.00  85.12   66
 46  ω    -79.00 -54.00   0.50    0.32    --  -80.00 -81.00-120.75   50
 47  ω    -83.00 -57.00   0.50    0.32    --  -80.00 -75.00  -0.20   52
 48  ω    -93.00 -58.00   0.50    0.32    --  -80.00 -74.00 -98.63   70
 49  ω    -93.00 -61.00   0.50    0.32    --  -84.00 -74.00 -57.57   64
 50  ω   -149.00-123.00   0.50    0.32    --  -84.00 -73.00 -68.34   52
 51  ω    -90.00 -64.00   0.50    0.32    --  -84.00 -73.00 -68.34   52
 52  ω    -90.00 -64.00   0.50    0.32    --  -84.00 -72.00 113.53   52
 53  ω    -94.00 -69.00   0.50    0.32    --  -88.00 -65.00-154.95   50
 54  ω    -96.00 -70.00   0.50    0.32    --  -88.00 -64.00  32.23   52
 55  ω   -106.00 -72.00   0.50    0.32    --  -88.00 -59.00  14.32   68
 56  ω    -87.00 -61.00   0.50    0.32    --  -88.00 -83.00-167.79   52
 57  ω    -94.00 -68.00   0.50    0.32    --  -88.00 -72.00 136.97   52
 58  ω    -97.00 -71.00   0.50    0.32    --  -88.00 -63.00 -92.95   52
 59  ω    -91.00 -66.00   0.50    0.32    --  -88.00 -73.00-118.91   50
 60  ω    -97.00 -69.00   0.50    0.32    --  -92.00 -75.00-128.38   56
 61  ω   -161.00-135.00   0.50    0.32    --  -92.00 -75.00-128.38   52
 62  ω   -168.00 -72.00   0.50    0.32    --  -96.00 -76.00  16.07  192
 63  ω   -113.00 -62.00   0.50    0.32    -- -100.00  45.00 120.00  102
 64  ω   -102.00 -76.00   0.50    0.32    -- -100.00 -78.00  -2.85   52
 65  ω   -102.00 -76.00   0.50    0.32    -- -100.00 -77.00-180.00   52
 66  ω    -63.00 -28.00   0.50    0.32    -- -100.00 125.00 -60.00   70
 67  ω   -161.00 -80.00   0.50    0.32    -- -100.00 -70.00   2.19  162
 68  ω   -116.00 -91.00   0.50    0.32    -- -100.00 125.00 -60.00   50
 69  ω   -105.00 -80.00   0.50    0.32    -- -100.00 -68.00 121.02   50
 70  ω   -173.00-111.00   0.50    0.32    -- -100.00 -68.00 121.02  124
 71  ω   -114.00 -76.00   0.50    0.32    -- -100.00 -78.00-105.25   76
 72  ω   -113.00 -78.00   0.50    0.32    -- -100.00 -72.00 -60.04   70
 73  ω   -155.00-130.00   0.50    0.32    -- -100.00 -78.00-105.25   50
 74  ω   -151.00 -82.00   0.50    0.32    -- -100.00 -63.00 -93.70  138
 75  ω   -118.00 -80.00   0.50    0.32    -- -100.00 -67.00 -26.20   76
 76  ω     75.00 107.00   0.50    0.32    --  100.00  83.00  53.46   64
 77  ω   -172.00-126.00   0.50    0.32    -- -100.00 -67.00 -26.20   92
 78  ω   -136.00 -82.00   0.50    0.32    -- -100.00 -75.00 -39.79  108
 79  ω   -119.00 -76.00   0.50    0.32    -- -100.00 -76.00  37.89   86
 80  ω   -149.00-123.00   0.50    0.32    -- -100.00 -72.00 -60.04   52
 81  ω   -173.00-147.00   0.50    0.32    -- -100.00 -76.00  37.89   52
 82  ω   -137.00 -77.00   0.50    0.32    -- -100.00 -76.00-145.30  120
 83  ω   -121.00 -85.00   0.50    0.32    -- -100.00 -56.00 164.91   72
 84  ω   -104.00 -78.00   0.50    0.32    -- -100.00 -77.00  81.86   52
 85  ω   -162.00 -81.00   0.50    0.32    -- -100.00 -72.00 104.40  162
 86  ω   -151.00 -85.00   0.50    0.32    -- -100.00 -45.00 120.00  132
 87  ω   -136.00 -99.00   0.50    0.32    -- -100.00 -61.00-150.00   74
 88  ω   -172.00 -76.00   0.50    0.32    -- -100.00 -76.00  72.77  192
 89  ω     75.00 108.00   0.50    0.32    --  107.00 -94.00 150.00   66
 90  ω     83.00 151.00   0.50    0.32    --  107.00  77.00 120.00  136
 91  ω    146.00 172.00   0.50    0.32    --  107.00  30.00  30.00   52
 92  ω    118.00 144.00   0.50    0.32    --  107.00  30.00  30.00   52
 93  ω     43.00  69.00   0.50    0.32    --  107.00 -94.00 150.00   52
 94  ω     56.00  87.00   0.50    0.32    --  107.00 -61.00 -30.00   62
 95  ω     76.00 108.00   0.50    0.32    --  107.00 -94.00-150.00   64
 96  ω     39.00 122.00   0.50    0.32    --  107.00 -45.00 120.00  166
 97  ω    132.00 176.00   0.50    0.32    --  107.00  61.00 150.00   88
 98  ω     90.00 123.00   0.50    0.32    --  107.00  61.00 150.00   66
 99  ω    148.00 173.00   0.50    0.32    --  107.00  61.00 -30.00   50
100  ω     91.00 118.00   0.50    0.32    --  107.00  61.00 -30.00   54
101  ω     91.00 176.00   0.50    0.32    --  107.00  61.00-120.00  170
102  ω     78.00 117.00   0.50    0.32    --  107.00-125.00 120.00   78
103  ω     35.00 107.00   0.50    0.32    --  107.00 -94.00  90.00  144
104  ω     34.00  81.00   0.50    0.32    --  107.00 -94.00 120.00   94
105  ω     79.00 114.00   0.50    0.32    --  107.00-125.00  90.00   70
106  ω     35.00  73.00   0.50    0.32    --  107.00-125.00  90.00   76
107  ω     35.00  97.00   0.50    0.32    --  107.00-125.00   0.00  124
108  ω     83.00 116.00   0.50    0.32    --  107.00-125.00-150.00   66
109  ω     36.00 121.00   0.50    0.32    --  107.00 -45.00-120.00  170
110  ω     85.00 111.00   0.50    0.32    --  107.00-125.00 -30.00   52
111  ω     38.00  63.00   0.50    0.32    --  107.00-125.00 -30.00   50
112  ω     72.00 122.00   0.50    0.32    --  107.00 -77.00-150.00  100
113  ω     35.00  69.00   0.50    0.32    --  107.00 -77.00-150.00   68
;
_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      0.1763409000
_diffrn_orient_matrix_UB_12      -0.0568038000
_diffrn_orient_matrix_UB_13      0.0336848000
_diffrn_orient_matrix_UB_21      -0.0213160000
_diffrn_orient_matrix_UB_22      0.1556335000
_diffrn_orient_matrix_UB_23      0.0225340000
_diffrn_orient_matrix_UB_31      -0.0223292000
_diffrn_orient_matrix_UB_32      -0.0768516000
_diffrn_orient_matrix_UB_33      0.1462114000
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32458
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.808
_diffrn_reflns_theta_min         4.354
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72826
_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    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0364P)²+0.4237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3165
_reflns_number_total             3473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03157g2.cif
_cod_data_source_block           Indomethacin-100k-XOu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '436K' was changed to '436'
-- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126896--7126915.cif.
;
_cod_database_code               7126912
_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 99.97
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N)
2.c Idealised Me refined as rotating group:
 C00O(H00C,H00D,H00F), C00P(H00I,H00L,H00O)
2.d Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_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 1.545
_oxdiff_exptl_absorpt_empirical_full_min 0.728
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 -0.30897(4) 0.95573(4) -0.06987(4) 0.03011(12) Uani 1 1 d . . . . .
O002 O 0.88513(11) 0.16566(12) 0.39483(10) 0.0225(2) Uani 1 1 d . . . . .
O003 O 0.46403(12) 0.67064(12) -0.00881(10) 0.0243(2) Uani 1 1 d . . . . .
O004 O 0.27615(12) 0.07767(13) 0.59346(11) 0.0269(2) Uani 1 1 d . . . . .
O005 O 0.91800(13) 0.10858(13) 0.61152(10) 0.0288(3) Uani 1 1 d . . . . .
H005 H 0.984329 0.027147 0.607674 0.043 Uiso 1 1 calc R U . . .
N006 N 0.43268(13) 0.54069(14) 0.20536(11) 0.0185(2) Uani 1 1 d . . . . .
C007 C 0.47420(15) 0.34871(16) 0.40637(14) 0.0178(3) Uani 1 1 d . . . . .
C008 C 0.37266(15) 0.42996(16) 0.29246(14) 0.0183(3) Uani 1 1 d . . . . .
C009 C 0.57333(15) 0.52313(16) 0.26679(14) 0.0186(3) Uani 1 1 d . . . . .
C00A C 0.37660(16) 0.63815(16) 0.07428(14) 0.0195(3) Uani 1 1 d . . . . .
C00B C 0.85106(15) 0.19968(16) 0.49343(14) 0.0181(3) Uani 1 1 d . . . . .
C00C C 0.59794(15) 0.41115(16) 0.38817(14) 0.0181(3) Uani 1 1 d . . . . .
C00D C 0.20461(16) 0.70586(16) 0.04507(14) 0.0193(3) Uani 1 1 d . . . . .
C00E C 0.44769(16) 0.22857(16) 0.51233(14) 0.0193(3) Uani 1 1 d . . . . .
H00E H 0.515202 0.175292 0.588232 0.023 Uiso 1 1 calc R U . . .
C00F C 0.31764(16) 0.19203(16) 0.50004(14) 0.0205(3) Uani 1 1 d . . . . .
C00G C 0.24385(16) 0.39031(17) 0.27886(14) 0.0216(3) Uani 1 1 d . . . . .
H00G H 0.178051 0.441096 0.201941 0.026 Uiso 1 1 calc R U . . .
C00H C 0.21759(16) 0.27286(17) 0.38383(15) 0.0230(3) Uani 1 1 d . . . . .
H00H H 0.131067 0.246389 0.377491 0.028 Uiso 1 1 calc R U . . .
C00I C 0.72892(15) 0.35440(16) 0.49038(14) 0.0193(3) Uani 1 1 d . . . . .
H00A H 0.688116 0.340901 0.576173 0.023 Uiso 1 1 calc R U . . .
H00B H 0.776448 0.434118 0.472521 0.023 Uiso 1 1 calc R U . . .
C00J C 0.14311(17) 0.72455(16) -0.07703(14) 0.0211(3) Uani 1 1 d . . . . .
H00J H 0.208658 0.688114 -0.136057 0.025 Uiso 1 1 calc R U . . .
C00K C 0.10597(16) 0.76387(17) 0.13207(14) 0.0213(3) Uani 1 1 d . . . . .
H00K H 0.146896 0.751068 0.213615 0.026 Uiso 1 1 calc R U . . .
C00L C -0.11109(16) 0.85586(17) -0.02347(15) 0.0228(3) Uani 1 1 d . . . . .
C00M C -0.01577(17) 0.79746(17) -0.11056(15) 0.0238(3) Uani 1 1 d . . . . .
H00M H -0.057670 0.806947 -0.190616 0.029 Uiso 1 1 calc R U . . .
C00N C -0.05255(17) 0.84045(17) 0.09808(15) 0.0225(3) Uani 1 1 d . . . . .
H00N H -0.118156 0.880574 0.155416 0.027 Uiso 1 1 calc R U . . .
C00O C 0.66592(17) 0.62527(17) 0.20291(15) 0.0235(3) Uani 1 1 d . . . . .
H00C H 0.720184 0.591594 0.134404 0.035 Uiso 1 1 calc R U . . .
H00D H 0.739584 0.616165 0.267460 0.035 Uiso 1 1 calc R U . . .
H00F H 0.597470 0.733658 0.165820 0.035 Uiso 1 1 calc R U . . .
C00P C 0.38200(17) -0.02008(17) 0.70713(15) 0.0246(3) Uani 1 1 d . . . . .
H00I H 0.482313 -0.068606 0.680304 0.037 Uiso 1 1 calc R U . . .
H00L H 0.344708 -0.100954 0.761359 0.037 Uiso 1 1 calc R U . . .
H00O H 0.390194 0.043539 0.756207 0.037 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'
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
C00F O004 C00P 117.21(11) . . ?
C00B O005 H005 109.5 . . ?
C008 N006 C009 107.85(11) . . ?
C00A N006 C008 127.21(11) . . ?
C00A N006 C009 124.49(12) . . ?
C008 C007 C00C 107.55(12) . . ?
C008 C007 C00E 121.38(12) . . ?
C00E C007 C00C 131.06(13) . . ?
C007 C008 N006 107.32(12) . . ?
C00G C008 N006 131.87(13) . . ?
C00G C008 C007 120.74(13) . . ?
N006 C009 C00O 122.01(12) . . ?
C00C C009 N006 108.87(12) . . ?
C00C C009 C00O 129.00(13) . . ?
O003 C00A N006 121.38(13) . . ?
O003 C00A C00D 121.93(13) . . ?
N006 C00A C00D 116.61(12) . . ?
O002 C00B O005 123.96(13) . . ?
O002 C00B C00I 122.76(12) . . ?
O005 C00B C00I 113.26(12) . . ?
C007 C00C C00I 123.25(12) . . ?
C009 C00C C007 108.36(12) . . ?
C009 C00C C00I 128.39(13) . . ?
C00J C00D C00A 118.83(13) . . ?
C00J C00D C00K 119.65(13) . . ?
C00K C00D C00A 121.24(13) . . ?
C007 C00E H00E 121.1 . . ?
C00F C00E C007 117.81(13) . . ?
C00F C00E H00E 121.1 . . ?
O004 C00F C00E 125.03(13) . . ?
O004 C00F C00H 114.67(12) . . ?
C00E C00F C00H 120.29(13) . . ?
C008 C00G H00G 121.2 . . ?
C00H C00G C008 117.62(13) . . ?
C00H C00G H00G 121.2 . . ?
C00F C00H H00H 118.9 . . ?
C00G C00H C00F 122.12(13) . . ?
C00G C00H H00H 118.9 . . ?
C00B C00I H00A 109.2 . . ?
C00B C00I H00B 109.2 . . ?
C00C C00I C00B 112.26(11) . . ?
C00C C00I H00A 109.2 . . ?
C00C C00I H00B 109.2 . . ?
H00A C00I H00B 107.9 . . ?
C00D C00J H00J 119.9 . . ?
C00M C00J C00D 120.10(13) . . ?
C00M C00J H00J 119.9 . . ?
C00D C00K H00K 119.7 . . ?
C00N C00K C00D 120.66(13) . . ?
C00N C00K H00K 119.7 . . ?
C00M C00L Cl01 118.85(11) . . ?
C00M C00L C00N 121.79(13) . . ?
C00N C00L Cl01 119.34(12) . . ?
C00J C00M H00M 120.4 . . ?
C00L C00M C00J 119.22(13) . . ?
C00L C00M H00M 120.4 . . ?
C00K C00N C00L 118.54(14) . . ?
C00K C00N H00N 120.7 . . ?
C00L C00N H00N 120.7 . . ?
C009 C00O H00C 109.5 . . ?
C009 C00O H00D 109.5 . . ?
C009 C00O H00F 109.5 . . ?
H00C C00O H00D 109.5 . . ?
H00C C00O H00F 109.5 . . ?
H00D C00O H00F 109.5 . . ?
O004 C00P H00I 109.5 . . ?
O004 C00P H00L 109.5 . . ?
O004 C00P H00O 109.5 . . ?
H00I C00P H00L 109.5 . . ?
H00I C00P H00O 109.5 . . ?
H00L C00P H00O 109.5 . . ?
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 C00L 1.7417(14) . ?
O002 C00B 1.2179(17) . ?
O003 C00A 1.2128(18) . ?
O004 C00F 1.3685(17) . ?
O004 C00P 1.4267(18) . ?
O005 H005 0.8200 . ?
O005 C00B 1.3105(17) . ?
N006 C008 1.4149(18) . ?
N006 C009 1.4167(17) . ?
N006 C00A 1.4089(18) . ?
C007 C008 1.3970(19) . ?
C007 C00C 1.4407(19) . ?
C007 C00E 1.405(2) . ?
C008 C00G 1.3959(19) . ?
C009 C00C 1.352(2) . ?
C009 C00O 1.4946(19) . ?
C00A C00D 1.4907(19) . ?
C00B C00I 1.5085(18) . ?
C00C C00I 1.4963(18) . ?
C00D C00J 1.395(2) . ?
C00D C00K 1.396(2) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.3857(19) . ?
C00F C00H 1.408(2) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.382(2) . ?
C00H H00H 0.9300 . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00J H00J 0.9300 . ?
C00J C00M 1.388(2) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.388(2) . ?
C00L C00M 1.384(2) . ?
C00L C00N 1.389(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00C 0.9600 . ?
C00O H00D 0.9600 . ?
C00O H00F 0.9600 . ?
C00P H00I 0.9600 . ?
C00P H00L 0.9600 . ?
C00P H00O 0.9600 . ?
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 C00L C00M C00J 176.88(11) . . . . ?
Cl01 C00L C00N C00K -178.46(11) . . . . ?
O002 C00B C00I C00C 34.42(18) . . . . ?
O003 C00A C00D C00J 38.2(2) . . . . ?
O003 C00A C00D C00K -135.77(15) . . . . ?
O004 C00F C00H C00G -179.07(13) . . . . ?
O005 C00B C00I C00C -146.96(12) . . . . ?
N006 C008 C00G C00H 179.04(14) . . . . ?
N006 C009 C00C C007 2.06(15) . . . . ?
N006 C009 C00C C00I -178.62(12) . . . . ?
N006 C00A C00D C00J -145.00(13) . . . . ?
N006 C00A C00D C00K 41.00(18) . . . . ?
C007 C008 C00G C00H 2.5(2) . . . . ?
C007 C00C C00I C00B 78.89(16) . . . . ?
C007 C00E C00F O004 179.45(13) . . . . ?
C007 C00E C00F C00H 0.6(2) . . . . ?
C008 N006 C009 C00C -2.06(15) . . . . ?
C008 N006 C009 C00O -178.45(12) . . . . ?
C008 N006 C00A O003 -145.19(14) . . . . ?
C008 N006 C00A C00D 38.02(19) . . . . ?
C008 C007 C00C C009 -1.30(15) . . . . ?
C008 C007 C00C C00I 179.34(12) . . . . ?
C008 C007 C00E C00F 0.5(2) . . . . ?
C008 C00G C00H C00F -1.4(2) . . . . ?
C009 N006 C008 C007 1.21(15) . . . . ?
C009 N006 C008 C00G -175.65(14) . . . . ?
C009 N006 C00A O003 26.2(2) . . . . ?
C009 N006 C00A C00D -150.62(12) . . . . ?
C009 C00C C00I C00B -100.34(16) . . . . ?
C00A N006 C008 C007 173.74(12) . . . . ?
C00A N006 C008 C00G -3.1(2) . . . . ?
C00A N006 C009 C00C -174.83(12) . . . . ?
C00A N006 C009 C00O 8.8(2) . . . . ?
C00A C00D C00J C00M -175.47(13) . . . . ?
C00A C00D C00K C00N 173.71(13) . . . . ?
C00C C007 C008 N006 0.01(15) . . . . ?
C00C C007 C008 C00G 177.29(12) . . . . ?
C00C C007 C00E C00F -178.77(13) . . . . ?
C00D C00J C00M C00L 2.2(2) . . . . ?
C00D C00K C00N C00L 1.0(2) . . . . ?
C00E C007 C008 N006 -179.38(12) . . . . ?
C00E C007 C008 C00G -2.1(2) . . . . ?
C00E C007 C00C C009 178.02(14) . . . . ?
C00E C007 C00C C00I -1.3(2) . . . . ?
C00E C00F C00H C00G -0.1(2) . . . . ?
C00J C00D C00K C00N -0.2(2) . . . . ?
C00K C00D C00J C00M -1.4(2) . . . . ?
C00M C00L C00N C00K -0.1(2) . . . . ?
C00N C00L C00M C00J -1.4(2) . . . . ?
C00O C009 C00C C007 178.13(13) . . . . ?
C00O C009 C00C C00I -2.6(2) . . . . ?
C00P O004 C00F C00E -5.6(2) . . . . ?
C00P O004 C00F C00H 173.24(12) . . . . ?
