#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:17:21 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/69/7126902.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_7126902
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 H17 Cl N2'
_chemical_formula_sum            'C22 H17 Cl N2'
_chemical_formula_weight         344.82
_chemical_melting_point          421
_chemical_name_common            Clotrimazole
_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             2020-01-06
_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                113.566(2)
_cell_angle_beta                 97.7510(10)
_cell_angle_gamma                96.7670(10)
_cell_formula_units_Z            2
_cell_length_a                   8.68460(10)
_cell_length_b                   10.3809(2)
_cell_length_c                   10.5107(2)
_cell_measurement_reflns_used    18475
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9070
_cell_measurement_theta_min      4.6390
_cell_volume                     845.09(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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  61.00   0.50    0.05    --   46.37 -45.00 -99.00  174
  2  ω     31.00 122.00   0.50    0.05    --   46.37  19.00-180.00  182
  3  ω     56.00 122.00   0.50    0.05    --  105.44 -61.00 -90.00  132
  4  ω     91.00 178.00   0.50    0.05    --  105.44  45.00  51.00  174
  5  ω     89.00 176.00   0.50    0.05    --  105.44  61.00-120.00  174
  6  ω     42.00 137.00   0.50    0.05    --   64.00  73.00 -35.52  190
  7  ω     32.00 119.00   0.50    0.05    --   46.37  45.00  51.00  174
  8  ω     36.00 132.00   0.50    0.05    --   60.00  78.00 135.16  192
  9  ω     38.00 132.00   0.50    0.05    --   60.00  72.00  62.85  188
 10  ω     38.00 132.00   0.50    0.05    --   60.00  72.00  30.22  188
 11  ω     39.00 137.00   0.50    0.05    --   64.00  79.00 -27.19  196
 12  ω     33.00 120.00   0.50    0.05    --  105.44 -45.00 -99.00  174
 13  ω     43.00  69.00   0.50    0.05    --  105.44 -94.00-180.00   52
 14  ω     33.00 109.00   0.50    0.05    --  105.44-125.00 -60.00  152
 15  ω     40.00 100.00   0.50    0.05    --  105.44 -94.00  90.00  120
 16  ω     91.00 117.00   0.50    0.05    --  105.44-125.00  90.00   52
 17  ω     49.00 108.00   0.50    0.05    --  105.44 -94.00 120.00  118
 18  ω     15.00  95.00   0.50    0.05    --   46.37-125.00 150.00  160
 19  ω    -40.00 -11.00   0.50    0.05    --  -40.00 -88.00-119.25   58
 20  ω    -70.00 -44.00   0.50    0.05    --  -68.00 -78.00-153.38   52
 21  ω    -72.00 -46.00   0.50    0.05    --  -68.00 -73.00-179.37   52
 22  ω    -80.00 -54.00   0.50    0.05    --  -80.00 -82.00-110.24   52
 23  ω    -81.00 -55.00   0.50    0.05    --  -76.00 -74.00 -70.22   52
 24  ω    -72.00 -46.00   0.50    0.05    --  -72.00 -82.00  -6.71   52
 25  ω    -72.00 -46.00   0.50    0.05    --  -72.00 -82.00  52.19   52
 26  ω    -79.00 -53.00   0.50    0.05    --  -72.00 -69.00  83.58   52
 27  ω    -71.00 -46.00   0.50    0.05    --  -68.00 -72.00 152.90   50
 28  ω    -76.00 -50.00   0.50    0.05    --  -76.00 -83.00 170.22   52
 29  ω    -92.00 -66.00   0.50    0.05    --  -84.00 -62.00 178.51   52
 30  ω    -90.00 -64.00   0.50    0.05    --  -84.00 -71.00 146.75   52
 31  ω   -101.00 -67.00   0.50    0.05    --  -88.00 -73.00 136.06   68
 32  ω   -110.00 -84.00   0.50    0.05    --  -72.00 -69.00  83.58   52
 33  ω    -89.00 -64.00   0.50    0.05    --  -80.00 -56.00  56.57   50
 34  ω    -87.00 -61.00   0.50    0.05    --  -80.00 -73.00  49.44   52
 35  ω    -89.00 -63.00   0.50    0.05    --  -84.00 -69.00  29.48   52
 36  ω    -94.00 -68.00   0.50    0.05    --  -84.00 -59.00 -34.15   52
 37  ω    -95.00 -69.00   0.50    0.05    --  -92.00 -75.00 -24.67   52
 38  ω   -102.00 -49.00   0.50    0.05    --  -68.00 -68.00  43.90  106
 39  ω   -101.00 -70.00   0.50    0.05    --  -88.00 -62.00  74.62   62
 40  ω   -110.00 -69.00   0.50    0.05    --  -84.00 -55.00 147.89   82
 41  ω   -112.00 -69.00   0.50    0.05    --  -92.00 -74.00 108.20   86
 42  ω   -103.00 -75.00   0.50    0.05    --  -92.00 -64.00  22.60   56
 43  ω   -109.00 -70.00   0.50    0.05    --  -88.00 -63.00   6.32   78
 44  ω   -102.00 -68.00   0.50    0.05    --  -92.00 -80.00 -81.02   68
 45  ω   -102.00 -54.00   0.50    0.05    --  -72.00 -63.00-121.25   96
 46  ω    -88.00 -62.00   0.50    0.05    --  -80.00 -63.00-160.28   52
 47  ω    -93.00 -67.00   0.50    0.05    --  -84.00 -62.00-163.33   52
 48  ω   -100.00 -72.00   0.50    0.05    --  -96.00 -77.00 -94.02   56
 49  ω   -116.00 -73.00   0.50    0.05    --  -96.00 -76.00 -57.39   86
 50  ω   -112.00 -77.00   0.50    0.05    -- -100.00 -74.00-105.72   70
 51  ω   -115.00 -76.00   0.50    0.05    -- -100.00 -77.00 -30.00   78
 52  ω   -119.00 -32.00   0.50    0.05    --  -46.37 -45.00 -99.00  174
 53  ω     22.00 121.00   0.50    0.05    --   48.00  82.00  18.71  198
 54  ω     27.00 125.00   0.50    0.05    --   52.00  81.00 -65.16  196
 55  ω     30.00 125.00   0.50    0.05    --   52.00  74.00-100.25  190
 56  ω     34.00 129.00   0.50    0.05    --   56.00  73.00  84.13  190
 57  ω     34.00 129.00   0.50    0.05    --   56.00  73.00 -66.98  190
 58  ω     36.00 132.00   0.50    0.05    --   60.00  77.00 -55.80  192
 59  ω     28.00 125.00   0.50    0.05    --   52.00  78.00-155.43  194
 60  ω    -12.00  36.00   0.50    0.05    --   20.00  94.00 115.25   96
 61  ω     11.00  45.00   0.50    0.05    --   40.00  88.00 161.30   68
 62  ω     28.00 125.00   0.50    0.05    --   52.00  78.00 114.41  194
 63  ω    -57.00 -30.00   0.50    0.05    --   16.00 163.00 -87.26   54
 64  ω    -61.00  26.00   0.50    0.05    --  -46.37  45.00  51.00  174
 65  ω    -95.00 -70.00   0.50    0.05    -- -100.00  45.00  51.00   50
 66  ω   -122.00 -31.00   0.50    0.05    --  -46.37 -19.00 120.00  182
 67  ω   -120.00 -32.00   0.50    0.05    --  -46.37 -38.00 -30.00  176
 68  ω   -113.00 -35.00   0.50    0.05    -- -100.00  30.00-120.00  156
 69  ω   -118.00 -23.00   0.50    0.05    --  -46.37 -77.00 -30.00  190
 70  ω   -118.00 -23.00   0.50    0.05    --  -46.37 -77.00  30.00  190
 71  ω   -129.00-103.00   0.50    0.05    --  -68.00 -72.00 152.90   52
 72  ω   -132.00 -35.00   0.50    0.05    --  -60.00 -80.00 118.86  194
 73  ω   -123.00 -76.00   0.50    0.05    -- -100.00 -78.00  23.23   94
 74  ω   -121.00 -79.00   0.50    0.05    -- -100.00 -70.00 -10.91   84
 75  ω   -130.00-104.00   0.50    0.05    --  -72.00 -63.00-121.25   52
 76  ω   -132.00 -78.00   0.50    0.05    --  -96.00 -61.00-163.26  108
 77  ω   -113.00 -80.00   0.50    0.05    -- -100.00 -71.00-178.01   66
 78  ω   -150.00-122.00   0.50    0.05    --  -96.00 -76.00 -57.39   56
 79  ω   -160.00-115.00   0.50    0.05    --  -88.00 -63.00   6.32   90
 80  ω   -154.00-128.00   0.50    0.05    --  -88.00 -62.00  74.62   52
 81  ω   -157.00-107.00   0.50    0.05    --  -88.00 -73.00 136.06  100
 82  ω   -155.00-120.00   0.50    0.05    --  -92.00 -74.00 108.20   70
 83  ω   -168.00 -77.00   0.50    0.05    -- -100.00 -76.00  77.69  182
 84  ω   -172.00 -85.00   0.50    0.05    -- -100.00 -45.00 -99.00  174
 85  ω   -164.00-111.00   0.50    0.05    --  -92.00 -75.00 -24.67  106
 86  ω   -166.00-123.00   0.50    0.05    -- -100.00 -74.00-105.72   86
 87  ω   -163.00-136.00   0.50    0.05    --  -96.00 -61.00-163.26   54
 88  ω   -157.00 -82.00   0.50    0.05    -- -100.00 -61.00-180.00  150
 89  ω   -111.00 -62.00   0.50    0.05    -- -100.00  61.00-120.00   98
 90  ω   -116.00 -34.00   0.50    0.05    -- -100.00 125.00-180.00  164
 91  ω   -113.00 -27.00   0.50    0.05    -- -100.00 125.00   0.00  172
 92  ω   -171.00 -77.00   0.50    0.05    -- -100.00 -77.00 150.00  188
 93  ω   -165.00-139.00   0.50    0.05    -- -100.00 -70.00 -10.91   52
;
_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      0.0573559000
_diffrn_orient_matrix_UB_12      -0.1390594000
_diffrn_orient_matrix_UB_13      -0.0830793000
_diffrn_orient_matrix_UB_21      0.1700120000
_diffrn_orient_matrix_UB_22      0.0850595000
_diffrn_orient_matrix_UB_23      0.0372617000
_diffrn_orient_matrix_UB_31      0.0323303000
_diffrn_orient_matrix_UB_32      -0.0247636000
_diffrn_orient_matrix_UB_33      0.1354408000
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.050
_diffrn_reflns_theta_min         4.684
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69609
_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    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0407
_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)+(0.0288P)²+0.9166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3152
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03157g2.cif
_cod_data_source_block           Clotrimazole-100k-HWRong
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '421K' was changed to '421'
-- 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               7126902
_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     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C),
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P)
;
_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 1.773
_oxdiff_exptl_absorpt_empirical_full_min 0.627
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 0.02456(5) 0.55449(5) 0.18681(5) 0.02575(14) Uani 1 1 d . . . . .
N002 N 0.32502(18) 0.76255(17) 0.25892(17) 0.0221(3) Uani 1 1 d . . . . .
N003 N 0.2724(2) 0.82373(19) 0.07916(18) 0.0295(4) Uani 1 1 d . . . . .
C004 C 0.3341(2) 0.5187(2) 0.2326(2) 0.0230(4) Uani 1 1 d . . . . .
C005 C 0.2273(2) 0.6084(2) 0.4956(2) 0.0239(4) Uani 1 1 d . . . . .
H005 H 0.196449 0.516315 0.423555 0.029 Uiso 1 1 calc R U . . .
C006 C 0.5682(2) 0.7234(2) 0.3797(2) 0.0224(4) Uani 1 1 d . . . . .
C007 C 0.2702(2) 0.8894(2) 0.3102(2) 0.0249(4) Uani 1 1 d . . . . .
H007 H 0.257058 0.940267 0.402298 0.030 Uiso 1 1 calc R U . . .
C008 C 0.3190(2) 0.7124(2) 0.4727(2) 0.0218(4) Uani 1 1 d . . . . .
C009 C 0.8985(2) 0.8040(2) 0.4648(2) 0.0290(4) Uani 1 1 d . . . . .
H009 H 1.007881 0.831831 0.493807 0.035 Uiso 1 1 calc R U . . .
C00A C 0.8110(2) 0.7478(2) 0.5377(2) 0.0275(4) Uani 1 1 d . . . . .
H00A H 0.862118 0.736901 0.615398 0.033 Uiso 1 1 calc R U . . .
C00B C 0.3660(2) 0.8490(2) 0.5846(2) 0.0242(4) Uani 1 1 d . . . . .
H00B H 0.429720 0.920277 0.572870 0.029 Uiso 1 1 calc R U . . .
C00C C 0.2394(2) 0.9253(2) 0.2004(2) 0.0277(4) Uani 1 1 d . . . . .
H00C H 0.201194 1.006953 0.205644 0.033 Uiso 1 1 calc R U . . .
C00D C 0.1803(2) 0.6388(2) 0.6243(2) 0.0280(4) Uani 1 1 d . . . . .
H00D H 0.118220 0.567232 0.636977 0.034 Uiso 1 1 calc R U . . .
C00E C 0.1313(2) 0.3114(2) 0.0727(2) 0.0277(4) Uani 1 1 d . . . . .
H00E H 0.026031 0.273058 0.027858 0.033 Uiso 1 1 calc R U . . .
C00F C 0.6579(2) 0.7782(2) 0.3064(2) 0.0265(4) Uani 1 1 d . . . . .
H00F H 0.607569 0.788371 0.228000 0.032 Uiso 1 1 calc R U . . .
C00G C 0.3226(2) 0.7281(2) 0.1192(2) 0.0264(4) Uani 1 1 d . . . . .
H00G H 0.353034 0.646071 0.058586 0.032 Uiso 1 1 calc R U . . .
C00H C 0.6479(2) 0.7075(2) 0.4958(2) 0.0257(4) Uani 1 1 d . . . . .
H00H H 0.590775 0.669494 0.545543 0.031 Uiso 1 1 calc R U . . .
C00I C 0.2437(3) 0.2244(2) 0.0497(2) 0.0300(5) Uani 1 1 d . . . . .
H00I H 0.213937 0.127398 -0.010210 0.036 Uiso 1 1 calc R U . . .
C00J C 0.2249(2) 0.7742(2) 0.7334(2) 0.0297(5) Uani 1 1 d . . . . .
H00J H 0.192762 0.794704 0.819157 0.036 Uiso 1 1 calc R U . . .
C00K C 0.1766(2) 0.4558(2) 0.1629(2) 0.0238(4) Uani 1 1 d . . . . .
C00L C 0.4441(2) 0.4280(2) 0.2061(2) 0.0260(4) Uani 1 1 d . . . . .
H00L H 0.549846 0.465898 0.249698 0.031 Uiso 1 1 calc R U . . .
C00M C 0.4005(2) 0.2826(2) 0.1163(2) 0.0294(4) Uani 1 1 d . . . . .
H00M H 0.476453 0.224815 0.101073 0.035 Uiso 1 1 calc R U . . .
C00N C 0.8221(2) 0.8183(2) 0.3487(2) 0.0299(5) Uani 1 1 d . . . . .
H00N H 0.880214 0.854758 0.298343 0.036 Uiso 1 1 calc R U . . .
C00O C 0.3853(2) 0.6789(2) 0.3358(2) 0.0218(4) Uani 1 1 d . . . . .
C00P C 0.3186(2) 0.8793(2) 0.7127(2) 0.0280(4) Uani 1 1 d . . . . .
H00P H 0.349997 0.970892 0.785542 0.034 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'
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
C007 N002 C00O 129.54(16) . . ?
C00G N002 C007 105.81(16) . . ?
C00G N002 C00O 124.56(16) . . ?
C00G N003 C00C 104.42(17) . . ?
C00K C004 C00O 122.65(17) . . ?
C00L C004 C00K 116.39(18) . . ?
C00L C004 C00O 120.94(17) . . ?
C008 C005 H005 119.4 . . ?
C008 C005 C00D 121.27(19) . . ?
C00D C005 H005 119.4 . . ?
C00F C006 C00H 117.91(17) . . ?
C00F C006 C00O 122.18(17) . . ?
C00H C006 C00O 119.90(17) . . ?
N002 C007 H007 126.7 . . ?
C00C C007 N002 106.60(17) . . ?
C00C C007 H007 126.7 . . ?
C005 C008 C00B 117.77(17) . . ?
C005 C008 C00O 122.48(17) . . ?
C00B C008 C00O 119.40(17) . . ?
C00A C009 H009 120.3 . . ?
C00N C009 H009 120.3 . . ?
C00N C009 C00A 119.37(18) . . ?
C009 C00A H00A 119.7 . . ?
C009 C00A C00H 120.55(19) . . ?
C00H C00A H00A 119.7 . . ?
C008 C00B H00B 119.6 . . ?
C00P C00B C008 120.88(19) . . ?
C00P C00B H00B 119.6 . . ?
N003 C00C H00C 124.7 . . ?
C007 C00C N003 110.54(18) . . ?
C007 C00C H00C 124.7 . . ?
C005 C00D H00D 119.7 . . ?
C00J C00D C005 120.64(19) . . ?
C00J C00D H00D 119.7 . . ?
C00I C00E H00E 120.1 . . ?
C00I C00E C00K 119.76(19) . . ?
C00K C00E H00E 120.1 . . ?
C006 C00F H00F 119.5 . . ?
C006 C00F C00N 121.08(19) . . ?
C00N C00F H00F 119.5 . . ?
N002 C00G H00G 123.7 . . ?
N003 C00G N002 112.62(18) . . ?
N003 C00G H00G 123.7 . . ?
C006 C00H H00H 119.6 . . ?
C00A C00H C006 120.86(19) . . ?
C00A C00H H00H 119.6 . . ?
C00E C00I H00I 120.1 . . ?
C00M C00I C00E 119.73(19) . . ?
C00M C00I H00I 120.1 . . ?
C00D C00J H00J 120.6 . . ?
C00D C00J C00P 118.80(19) . . ?
C00P C00J H00J 120.6 . . ?
C004 C00K Cl01 121.92(15) . . ?
C00E C00K Cl01 115.84(15) . . ?
C00E C00K C004 122.23(18) . . ?
C004 C00L H00L 118.9 . . ?
C00M C00L C004 122.11(18) . . ?
C00M C00L H00L 118.9 . . ?
C00I C00M C00L 119.78(19) . . ?
C00I C00M H00M 120.1 . . ?
C00L C00M H00M 120.1 . . ?
C009 C00N C00F 120.21(19) . . ?
C009 C00N H00N 119.9 . . ?
C00F C00N H00N 119.9 . . ?
N002 C00O C004 107.06(15) . . ?
N002 C00O C006 108.70(15) . . ?
N002 C00O C008 110.96(15) . . ?
C004 C00O C006 111.29(15) . . ?
C004 C00O C008 111.25(15) . . ?
C008 C00O C006 107.57(15) . . ?
C00B C00P C00J 120.62(19) . . ?
C00B C00P H00P 119.7 . . ?
C00J C00P H00P 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
Cl01 C00K 1.7488(19) . ?
N002 C007 1.378(3) . ?
N002 C00G 1.362(3) . ?
N002 C00O 1.494(2) . ?
N003 C00C 1.384(3) . ?
N003 C00G 1.319(3) . ?
C004 C00K 1.404(3) . ?
C004 C00L 1.397(3) . ?
C004 C00O 1.547(3) . ?
C005 H005 0.9300 . ?
C005 C008 1.385(3) . ?
C005 C00D 1.390(3) . ?
C006 C00F 1.390(3) . ?
C006 C00H 1.398(3) . ?
C006 C00O 1.552(2) . ?
C007 H007 0.9300 . ?
C007 C00C 1.351(3) . ?
C008 C00B 1.400(3) . ?
C008 C00O 1.548(3) . ?
C009 H009 0.9300 . ?
C009 C00A 1.384(3) . ?
C009 C00N 1.379(3) . ?
C00A H00A 0.9300 . ?
C00A C00H 1.386(3) . ?
C00B H00B 0.9300 . ?
C00B C00P 1.386(3) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00D C00J 1.379(3) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.387(3) . ?
C00E C00K 1.387(3) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.395(3) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00M 1.386(3) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.388(3) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.394(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00P H00P 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
N002 C007 C00C N003 0.3(2) . . . . ?
C004 C00L C00M C00I 0.3(3) . . . . ?
C005 C008 C00B C00P -1.5(3) . . . . ?
C005 C008 C00O N002 119.59(19) . . . . ?
C005 C008 C00O C004 0.5(2) . . . . ?
C005 C008 C00O C006 -121.63(19) . . . . ?
C005 C00D C00J C00P -0.5(3) . . . . ?
C006 C00F C00N C009 0.0(3) . . . . ?
C007 N002 C00G N003 0.7(2) . . . . ?
C007 N002 C00O C004 145.58(18) . . . . ?
C007 N002 C00O C006 -94.1(2) . . . . ?
C007 N002 C00O C008 24.0(3) . . . . ?
C008 C005 C00D C00J -0.3(3) . . . . ?
C008 C00B C00P C00J 0.7(3) . . . . ?
C009 C00A C00H C006 -0.3(3) . . . . ?
C00A C009 C00N C00F 0.9(3) . . . . ?
C00B C008 C00O N002 -67.3(2) . . . . ?
C00B C008 C00O C004 173.62(16) . . . . ?
C00B C008 C00O C006 51.5(2) . . . . ?
C00C N003 C00G N002 -0.5(2) . . . . ?
C00D C005 C008 C00B 1.3(3) . . . . ?
C00D C005 C008 C00O 174.55(17) . . . . ?
C00D C00J C00P C00B 0.3(3) . . . . ?
C00E C00I C00M C00L 0.1(3) . . . . ?
C00F C006 C00H C00A 1.1(3) . . . . ?
C00F C006 C00O N002 -25.7(2) . . . . ?
C00F C006 C00O C004 91.9(2) . . . . ?
C00F C006 C00O C008 -145.96(18) . . . . ?
C00G N002 C007 C00C -0.6(2) . . . . ?
C00G N002 C00O C004 -38.3(2) . . . . ?
C00G N002 C00O C006 82.0(2) . . . . ?
C00G N002 C00O C008 -159.88(17) . . . . ?
C00G N003 C00C C007 0.1(2) . . . . ?
C00H C006 C00F C00N -1.0(3) . . . . ?
C00H C006 C00O N002 154.83(17) . . . . ?
C00H C006 C00O C004 -87.5(2) . . . . ?
C00H C006 C00O C008 34.6(2) . . . . ?
C00I C00E C00K Cl01 -178.76(16) . . . . ?
C00I C00E C00K C004 0.2(3) . . . . ?
C00K C004 C00L C00M -0.5(3) . . . . ?
C00K C004 C00O N002 -53.0(2) . . . . ?
C00K C004 C00O C006 -171.69(17) . . . . ?
C00K C004 C00O C008 68.4(2) . . . . ?
C00K C00E C00I C00M -0.4(3) . . . . ?
C00L C004 C00K Cl01 179.15(15) . . . . ?
C00L C004 C00K C00E 0.2(3) . . . . ?
C00L C004 C00O N002 128.10(18) . . . . ?
C00L C004 C00O C006 9.4(2) . . . . ?
C00L C004 C00O C008 -110.5(2) . . . . ?
C00N C009 C00A C00H -0.7(3) . . . . ?
C00O N002 C007 C00C 176.10(17) . . . . ?
C00O N002 C00G N003 -176.20(16) . . . . ?
C00O C004 C00K Cl01 0.2(3) . . . . ?
C00O C004 C00K C00E -178.69(18) . . . . ?
C00O C004 C00L C00M 178.43(18) . . . . ?
C00O C006 C00F C00N 179.58(18) . . . . ?
C00O C006 C00H C00A -179.41(18) . . . . ?
C00O C008 C00B C00P -174.95(17) . . . . ?
