#------------------------------------------------------------------------------
#$Date: 2025-02-01 04:21:27 +0200 (Sat, 01 Feb 2025) $
#$Revision: 297560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/98/7249881.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_7249881
loop_
_publ_author_name
'Mishra, Rudra Narayan'
'Ahemad, Mohammed Ansar'
'Panda, Jasmine'
'Nayak, Sabita'
'Mohapatra, Seetaram'
'Sahoo, Chita Ranjan'
_publ_section_title
;
 Ligand-free palladium-catalyzed synthesis of
 3-(2,2-dialkyl-2H-chromen-4-yl)-2-phenylimidazo[1,2-a]pyridine
 derivatives: molecular docking investigation of their potential as DNA
 gyrase inhibitors and evaluation of their antibacterial activities.
;
_journal_issue                   4
_journal_name_full               'RSC advances'
_journal_page_first              2930
_journal_page_last               2946
_journal_paper_doi               10.1039/d4ra09092f
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         '0.133(C25 H21 Cl N2 O)'
_chemical_formula_sum            'C3.33 H2.8 Cl0.13 N0.27 O0.13'
_chemical_formula_weight         53.45
_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             2024-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2025-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.912(5)
_cell_angle_beta                 69.508(5)
_cell_angle_gamma                81.211(6)
_cell_formula_units_Z            15
_cell_length_a                   9.4927(7)
_cell_length_b                   10.3632(7)
_cell_length_c                   11.6644(6)
_cell_measurement_reflns_used    12042
_cell_measurement_temperature    206(30)
_cell_measurement_theta_max      77.2270
_cell_measurement_theta_min      4.0550
_cell_volume                     1060.54(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      206(30)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -35.00   0.50    0.38    --  -38.50 -34.00  87.00  142
  2  ω    -42.00  29.00   0.50    0.38    --  -38.50  34.00-115.00  142
  3  ω     46.00 116.00   0.50    0.38    --   49.06  34.00-115.00  140
  4  ω    -18.00  52.00   0.50    0.38    --   49.06 -34.00  87.00  140
  5  ω    104.00 174.00   0.50    1.50    --  106.83  34.00-115.00  140
  6  ω     40.00 110.00   0.50    1.50    --  106.83 -34.00  87.00  140
  7  ω    -86.00  -6.00   0.50    0.38    --  -38.50 125.00-180.00  160
  8  ω    -15.00  72.00   0.50    0.38    --   49.06 -77.00   0.00  174
  9  ω     46.00 115.00   0.50    0.38    --   49.06  38.00   0.00  138
 10  ω    -17.00  52.00   0.50    0.38    --   49.06 -38.00 -30.00  138
 11  ω     46.00 115.00   0.50    0.38    --   49.06  38.00 -90.00  138
 12  ω     44.00 120.00   0.50    1.50    --  106.83 -61.00-180.00  152
 13  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00 120.00  134
 14  ω    103.00 171.00   0.50    1.50    --  106.83  77.00  90.00  136
 15  ω     44.00 112.00   0.50    1.50    --  106.83-125.00  30.00  136
 16  ω     39.00 115.00   0.50    1.50    --  106.83 -15.00  90.00  152
 17  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00 150.00  134
 18  ω     39.00 110.00   0.50    1.50    --  106.83 -30.00 -30.00  142
 19  ω     97.00 170.00   0.50    1.50    --  106.83 125.00  60.00  146
 20  ω     42.00 111.00   0.50    1.50    --  106.83 -45.00  30.00  138
 21  ω    103.00 171.00   0.50    1.50    --  106.83  77.00-180.00  136
 22  ω     94.00 170.00   0.50    1.50    --  106.83  61.00 120.00  152
 23  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00-150.00  134
 24  ω    104.00 175.00   0.50    1.50    --  106.83  30.00  60.00  142
 25  ω     44.00 120.00   0.50    1.50    --  106.83 -61.00  30.00  152
 26  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00 -90.00  134
 27  ω     40.00 107.00   0.50    1.50    --  106.83 -97.00 -34.47  134
 28  ω    103.00 171.00   0.50    1.50    --  106.83  77.00-150.00  136
 29  ω     39.00 106.00   0.50    1.50    --  106.83 -94.00  60.00  134
 30  ω     97.00 170.00   0.50    1.50    --  106.83 125.00 120.00  146
 31  ω   -101.00 -23.00   0.50    0.38    --  -38.50 -64.00  38.52  156
 32  ω     38.00 112.00   0.50    0.38    --   49.06  57.00 -60.00  148
 33  ω     38.00 112.00   0.50    0.38    --   49.06  57.00-180.00  148
 34  ω     38.00 112.00   0.50    0.38    --   49.06  57.00 150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0363139000
_diffrn_orient_matrix_UB_12      0.1361337000
_diffrn_orient_matrix_UB_13      -0.0576198000
_diffrn_orient_matrix_UB_21      0.1431841000
_diffrn_orient_matrix_UB_22      0.0430119000
_diffrn_orient_matrix_UB_23      0.0104300000
_diffrn_orient_matrix_UB_31      0.0930942000
_diffrn_orient_matrix_UB_32      -0.0481437000
_diffrn_orient_matrix_UB_33      -0.1285121000
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_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       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16645
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.681
_diffrn_reflns_theta_min         4.052
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0433
_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)+(0.0744P)²+0.1169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3973
_reflns_number_total             4380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra09092f2.cif
_cod_data_source_block           pcrsd-rnm08_auto
_cod_original_cell_volume        1060.54(13)
_cod_original_formula_sum        'C3.33 H2.80 Cl0.13 N0.27 O0.13'
_cod_database_code               7249881
_shelx_shelxl_version_number     SHELXL'2018/3'
_chemical_oxdiff_formula         'C H N O Cl'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00E), C00R(H00J,H00L,H00O), C00T(H00R,H00T,H00U)
;
_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 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.671
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 0.28910(7) 0.05620(5) 0.37849(5) 0.0983(2) Uani 1 1 d . . . . .
O002 O 0.56432(10) 0.31494(11) 0.93866(9) 0.0667(3) Uani 1 1 d . . . . .
N003 N 0.29526(11) 0.67892(11) 0.74537(9) 0.0529(3) Uani 1 1 d . . . . .
N004 N 0.19771(12) 0.64931(12) 0.60219(10) 0.0582(3) Uani 1 1 d . . . . .
C005 C 0.33572(13) 0.37595(12) 0.88971(11) 0.0493(3) Uani 1 1 d . . . . .
C006 C 0.42031(13) 0.45682(13) 0.78482(11) 0.0491(3) Uani 1 1 d . . . . .
C007 C 0.41510(15) 0.30489(14) 0.96181(12) 0.0585(3) Uani 1 1 d . . . . .
C008 C 0.33637(13) 0.54948(13) 0.71845(11) 0.0512(3) Uani 1 1 d . . . . .
C009 C 0.27482(13) 0.53342(14) 0.63063(11) 0.0530(3) Uani 1 1 d . . . . .
C00A C 0.21186(13) 0.73626(14) 0.67148(12) 0.0552(3) Uani 1 1 d . . . . .
C00B C 0.28110(14) 0.41380(14) 0.57122(11) 0.0541(3) Uani 1 1 d . . . . .
C00C C 0.57021(14) 0.44664(16) 0.75281(12) 0.0599(3) Uani 1 1 d . . . . .
H00C H 0.623264 0.503734 0.689802 0.072 Uiso 1 1 calc R U . . .
C00D C 0.40350(15) 0.31536(15) 0.54866(13) 0.0621(3) Uani 1 1 d . . . . .
H00D H 0.485195 0.323557 0.574131 0.075 Uiso 1 1 calc R U . . .
C00E C 0.65791(14) 0.34725(15) 0.81364(12) 0.0590(3) Uani 1 1 d . . . . .
C00F C 0.18104(15) 0.37035(16) 0.92557(14) 0.0635(4) Uani 1 1 d . . . . .
H00F H 0.125216 0.417908 0.879016 0.076 Uiso 1 1 calc R U . . .
C00G C 0.15744(15) 0.87052(15) 0.68212(14) 0.0651(4) Uani 1 1 d . . . . .
H00G H 0.102692 0.912076 0.632277 0.078 Uiso 1 1 calc R U . . .
C00H C 0.32278(16) 0.74879(15) 0.82741(13) 0.0620(3) Uani 1 1 d . . . . .
H00H H 0.379210 0.707863 0.876206 0.074 Uiso 1 1 calc R U . . .
C00I C 0.40654(17) 0.20614(17) 0.48954(14) 0.0689(4) Uani 1 1 d . . . . .
H00I H 0.489587 0.140188 0.474788 0.083 Uiso 1 1 calc R U . . .
C00J C 0.18300(17) 0.94055(16) 0.76329(15) 0.0689(4) Uani 1 1 d . . . . .
C00K C 0.16163(16) 0.39854(16) 0.53204(13) 0.0637(4) Uani 1 1 d . . . . .
H00K H 0.078042 0.463956 0.546732 0.076 Uiso 1 1 calc R U . . .
C00L C 0.2856(2) 0.19450(17) 0.45196(14) 0.0697(4) Uani 1 1 d . . . . .
C00M C 0.26835(18) 0.87595(17) 0.83721(15) 0.0702(4) Uani 1 1 d . . . . .
H00M H 0.286618 0.923583 0.893736 0.084 Uiso 1 1 calc R U . . .
C00N C 0.16304(19) 0.29081(18) 0.47279(15) 0.0718(4) Uani 1 1 d . . . . .
H00N H 0.081836 0.282580 0.446725 0.086 Uiso 1 1 calc R U . . .
C00O C 0.79131(16) 0.3999(2) 0.82719(16) 0.0775(5) Uani 1 1 d . . . . .
H00A H 0.755674 0.478486 0.872663 0.116 Uiso 1 1 calc R U . . .
H00B H 0.862465 0.420354 0.746648 0.116 Uiso 1 1 calc R U . . .
H00E H 0.841206 0.334561 0.870920 0.116 Uiso 1 1 calc R U . . .
C00P C 0.3421(2) 0.2298(2) 1.06407(17) 0.0855(5) Uani 1 1 d . . . . .
H00P H 0.397016 0.181265 1.110864 0.103 Uiso 1 1 calc R U . . .
C00Q C 0.10790(18) 0.2958(2) 1.02885(18) 0.0862(5) Uani 1 1 d . . . . .
H00Q H 0.003052 0.292800 1.052136 0.103 Uiso 1 1 calc R U . . .
C00R C 0.1221(3) 1.08313(19) 0.7800(2) 0.0955(6) Uani 1 1 d . . . . .
H00J H 0.081553 1.116713 0.715541 0.143 Uiso 1 1 calc R U . . .
H00L H 0.203227 1.131952 0.776118 0.143 Uiso 1 1 calc R U . . .
H00O H 0.042373 1.092371 0.859101 0.143 Uiso 1 1 calc R U . . .
C00S C 0.1888(2) 0.2259(2) 1.0975(2) 0.0995(7) Uani 1 1 d . . . . .
H00S H 0.138989 0.175188 1.167709 0.119 Uiso 1 1 calc R U . . .
C00T C 0.7052(3) 0.2249(2) 0.7434(2) 0.1006(7) Uani 1 1 d . . . . .
H00R H 0.763364 0.160571 0.781305 0.151 Uiso 1 1 calc R U . . .
H00T H 0.766830 0.245494 0.659372 0.151 Uiso 1 1 calc R U . . .
H00U H 0.615722 0.189762 0.744267 0.151 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 O002 C00E 118.36(9) . . ?
C008 N003 C00A 107.13(11) . . ?
C00H N003 C008 130.91(11) . . ?
C00H N003 C00A 121.96(12) . . ?
C00A N004 C009 105.51(10) . . ?
C007 C005 C006 117.63(10) . . ?
C00F C005 C006 124.25(11) . . ?
C00F C005 C007 118.04(12) . . ?
C005 C006 C008 119.18(10) . . ?
C00C C006 C005 119.10(11) . . ?
C00C C006 C008 121.72(11) . . ?
O002 C007 C005 121.30(11) . . ?
O002 C007 C00P 117.64(12) . . ?
C00P C007 C005 120.89(12) . . ?
N003 C008 C006 121.82(11) . . ?
N003 C008 C009 105.34(10) . . ?
C009 C008 C006 132.70(13) . . ?
N004 C009 C00B 120.48(11) . . ?
C008 C009 N004 111.07(12) . . ?
C008 C009 C00B 128.44(12) . . ?
N003 C00A C00G 117.72(13) . . ?
N004 C00A N003 110.94(12) . . ?
N004 C00A C00G 131.34(12) . . ?
C00D C00B C009 122.87(11) . . ?
C00D C00B C00K 118.03(14) . . ?
C00K C00B C009 119.07(12) . . ?
C006 C00C H00C 118.8 . . ?
C006 C00C C00E 122.39(12) . . ?
C00E C00C H00C 118.8 . . ?
C00B C00D H00D 119.5 . . ?
C00I C00D C00B 120.94(13) . . ?
C00I C00D H00D 119.5 . . ?
O002 C00E C00C 110.32(10) . . ?
O002 C00E C00O 104.21(11) . . ?
O002 C00E C00T 108.74(15) . . ?
C00C C00E C00O 112.18(13) . . ?
C00C C00E C00T 108.91(13) . . ?
C00T C00E C00O 112.36(14) . . ?
C005 C00F H00F 119.5 . . ?
C00Q C00F C005 120.90(13) . . ?
C00Q C00F H00F 119.5 . . ?
C00A C00G H00G 119.5 . . ?
C00J C00G C00A 120.95(13) . . ?
C00J C00G H00G 119.5 . . ?
N003 C00H H00H 120.3 . . ?
C00M C00H N003 119.37(13) . . ?
C00M C00H H00H 120.3 . . ?
C00D C00I H00I 120.3 . . ?
C00D C00I C00L 119.33(15) . . ?
C00L C00I H00I 120.3 . . ?
C00G C00J C00M 118.70(15) . . ?
C00G C00J C00R 122.34(16) . . ?
C00M C00J C00R 118.95(17) . . ?
C00B C00K H00K 119.1 . . ?
C00N C00K C00B 121.78(14) . . ?
C00N C00K H00K 119.1 . . ?
C00I C00L Cl01 119.21(14) . . ?
C00N C00L Cl01 119.86(13) . . ?
C00N C00L C00I 120.92(15) . . ?
C00H C00M C00J 121.30(15) . . ?
C00H C00M H00M 119.4 . . ?
C00J C00M H00M 119.4 . . ?
C00K C00N C00L 118.99(14) . . ?
C00K C00N H00N 120.5 . . ?
C00L C00N H00N 120.5 . . ?
C00E C00O H00A 109.5 . . ?
C00E C00O H00B 109.5 . . ?
C00E C00O H00E 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00E 109.5 . . ?
H00B C00O H00E 109.5 . . ?
C007 C00P H00P 120.1 . . ?
C00S C00P C007 119.89(15) . . ?
C00S C00P H00P 120.1 . . ?
C00F C00Q H00Q 120.1 . . ?
C00S C00Q C00F 119.90(14) . . ?
C00S C00Q H00Q 120.1 . . ?
C00J C00R H00J 109.5 . . ?
C00J C00R H00L 109.5 . . ?
C00J C00R H00O 109.5 . . ?
H00J C00R H00L 109.5 . . ?
H00J C00R H00O 109.5 . . ?
H00L C00R H00O 109.5 . . ?
C00P C00S C00Q 120.37(15) . . ?
C00P C00S H00S 119.8 . . ?
C00Q C00S H00S 119.8 . . ?
C00E C00T H00R 109.5 . . ?
C00E C00T H00T 109.5 . . ?
C00E C00T H00U 109.5 . . ?
H00R C00T H00T 109.5 . . ?
H00R C00T H00U 109.5 . . ?
H00T C00T H00U 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 1.7365(17) . ?
O002 C007 1.3644(15) . ?
O002 C00E 1.4520(16) . ?
N003 C008 1.3761(18) . ?
N003 C00A 1.3958(15) . ?
N003 C00H 1.3741(19) . ?
N004 C009 1.3802(17) . ?
N004 C00A 1.3232(19) . ?
C005 C006 1.4644(17) . ?
C005 C007 1.4001(17) . ?
C005 C00F 1.3875(17) . ?
C006 C008 1.4821(15) . ?
C006 C00C 1.3289(17) . ?
C007 C00P 1.378(2) . ?
C008 C009 1.3796(17) . ?
C009 C00B 1.467(2) . ?
C00A C00G 1.411(2) . ?
C00B C00D 1.393(2) . ?
C00B C00K 1.3975(18) . ?
C00C H00C 0.9400 . ?
C00C C00E 1.5012(18) . ?
C00D H00D 0.9400 . ?
C00D C00I 1.378(2) . ?
C00E C00O 1.515(2) . ?
C00E C00T 1.507(2) . ?
C00F H00F 0.9400 . ?
C00F C00Q 1.383(2) . ?
C00G H00G 0.9400 . ?
C00G C00J 1.357(2) . ?
C00H H00H 0.9400 . ?
C00H C00M 1.341(2) . ?
C00I H00I 0.9400 . ?
C00I C00L 1.390(2) . ?
C00J C00M 1.431(2) . ?
C00J C00R 1.509(2) . ?
C00K H00K 0.9400 . ?
C00K C00N 1.370(2) . ?
C00L C00N 1.381(3) . ?
C00M H00M 0.9400 . ?
C00N H00N 0.9400 . ?
C00O H00A 0.9700 . ?
C00O H00B 0.9700 . ?
C00O H00E 0.9700 . ?
C00P H00P 0.9400 . ?
C00P C00S 1.374(2) . ?
C00Q H00Q 0.9400 . ?
C00Q C00S 1.376(2) . ?
C00R H00J 0.9700 . ?
C00R H00L 0.9700 . ?
C00R H00O 0.9700 . ?
C00S H00S 0.9400 . ?
C00T H00R 0.9700 . ?
C00T H00T 0.9700 . ?
C00T H00U 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 C00L C00N C00K 179.32(12) . . . . ?
O002 C007 C00P C00S 174.2(2) . . . . ?
N003 C008 C009 N004 0.32(14) . . . . ?
N003 C008 C009 C00B -178.59(11) . . . . ?
N003 C00A C00G C00J -1.28(19) . . . . ?
N003 C00H C00M C00J -0.4(2) . . . . ?
N004 C009 C00B C00D 149.31(13) . . . . ?
N004 C009 C00B C00K -28.83(17) . . . . ?
N004 C00A C00G C00J 178.15(13) . . . . ?
C005 C006 C008 N003 95.09(14) . . . . ?
C005 C006 C008 C009 -79.97(18) . . . . ?
C005 C006 C00C C00E 5.2(2) . . . . ?
C005 C007 C00P C00S -1.2(3) . . . . ?
C005 C00F C00Q C00S 0.0(3) . . . . ?
C006 C005 C007 O002 2.8(2) . . . . ?
C006 C005 C007 C00P 178.05(16) . . . . ?
C006 C005 C00F C00Q -177.25(16) . . . . ?
C006 C008 C009 N004 175.97(12) . . . . ?
C006 C008 C009 C00B -2.9(2) . . . . ?
C006 C00C C00E O002 -27.8(2) . . . . ?
C006 C00C C00E C00O -143.54(15) . . . . ?
C006 C00C C00E C00T 91.44(18) . . . . ?
C007 O002 C00E C00C 38.71(18) . . . . ?
C007 O002 C00E C00O 159.32(13) . . . . ?
C007 O002 C00E C00T -80.67(16) . . . . ?
C007 C005 C006 C008 -170.24(12) . . . . ?
C007 C005 C006 C00C 8.7(2) . . . . ?
C007 C005 C00F C00Q -0.6(2) . . . . ?
C007 C00P C00S C00Q 0.6(4) . . . . ?
C008 N003 C00A N004 0.85(14) . . . . ?
C008 N003 C00A C00G -179.61(11) . . . . ?
C008 N003 C00H C00M -179.43(13) . . . . ?
C008 C006 C00C C00E -175.89(13) . . . . ?
C008 C009 C00B C00D -31.9(2) . . . . ?
C008 C009 C00B C00K 150.00(13) . . . . ?
C009 N004 C00A N003 -0.63(13) . . . . ?
C009 N004 C00A C00G 179.90(13) . . . . ?
C009 C00B C00D C00I -178.21(12) . . . . ?
C009 C00B C00K C00N 178.06(13) . . . . ?
C00A N003 C008 C006 -176.92(10) . . . . ?
C00A N003 C008 C009 -0.68(13) . . . . ?
C00A N003 C00H C00M -0.1(2) . . . . ?
C00A N004 C009 C008 0.19(14) . . . . ?
C00A N004 C009 C00B 179.20(11) . . . . ?
C00A C00G C00J C00M 0.8(2) . . . . ?
C00A C00G C00J C00R -177.94(15) . . . . ?
C00B C00D C00I C00L 0.1(2) . . . . ?
C00B C00K C00N C00L 0.4(2) . . . . ?
C00C C006 C008 N003 -83.85(17) . . . . ?
C00C C006 C008 C009 101.09(18) . . . . ?
C00D C00B C00K C00N -0.2(2) . . . . ?
C00D C00I C00L Cl01 -179.53(11) . . . . ?
C00D C00I C00L C00N 0.2(2) . . . . ?
C00E O002 C007 C005 -28.3(2) . . . . ?
C00E O002 C007 C00P 156.35(16) . . . . ?
C00F C005 C006 C008 6.4(2) . . . . ?
C00F C005 C006 C00C -174.61(14) . . . . ?
C00F C005 C007 O002 -174.03(14) . . . . ?
C00F C005 C007 C00P 1.2(2) . . . . ?
C00F C00Q C00S C00P 0.0(4) . . . . ?
C00G C00J C00M C00H 0.0(2) . . . . ?
C00H N003 C008 C006 2.5(2) . . . . ?
C00H N003 C008 C009 178.76(12) . . . . ?
C00H N003 C00A N004 -178.65(11) . . . . ?
C00H N003 C00A C00G 0.89(18) . . . . ?
C00I C00L C00N C00K -0.4(2) . . . . ?
C00K C00B C00D C00I -0.1(2) . . . . ?
C00R C00J C00M C00H 178.86(16) . . . . ?
