#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:55:54 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/51/7245195.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_7245195
loop_
_publ_author_name
'Lei, Xiaofang'
'Angeli, Giasemi K.'
'Neochoritis, Constantinos G.'
'Dömling, Alexander'
_publ_section_title
;
 Sustainable multicomponent indole synthesis with broad scope
;
_journal_issue                   16
_journal_name_full               'Green Chemistry'
_journal_page_first              6168
_journal_page_last               6171
_journal_paper_doi               10.1039/D2GC02060B
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C17 H15 Cl N2 O'
_chemical_formula_sum            'C17 H15 Cl N2 O'
_chemical_formula_weight         298.76
_chemical_name_systematic        LXF-125nl
_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     iterative
_audit_creation_date             2022-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-25 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.1530(10)
_cell_angle_beta                 104.0720(10)
_cell_angle_gamma                92.7510(10)
_cell_formula_units_Z            4
_cell_length_a                   9.4666(3)
_cell_length_b                   9.9691(3)
_cell_length_c                   16.3110(4)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    199.98
_cell_measurement_theta_max      74.46
_cell_measurement_theta_min      4.53
_cell_volume                     1463.08(7)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      199.98
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36534
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.551
_diffrn_reflns_theta_min         2.847
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1123 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8567.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0006(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0375
_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)+(0.0566P)²+0.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5366
_reflns_number_total             5942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2gc02060b2.cif
_cod_data_source_block           cu_lxf125_nl_0m_a
_cod_depositor_comments
'Adding full bibliography for 7245194--7245195.cif.'
_cod_database_code               7245195
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.874
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), N007(H007), N008(H008), C00E(H00E), C00G(H00G),
 C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C014(H014)
2.b Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00C), C013(H01D,H01E,H01F), C015(H01A,H01B,H01C), C016(H01G,
 H01H,H01I)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.29557(6) 0.82565(5) -0.01749(3) 0.06908(15) Uani 1 1 d . . . . .
Cl02 Cl 0.68300(5) 0.69652(5) 1.01131(3) 0.07065(15) Uani 1 1 d . . . . .
O003 O 0.44512(11) 0.73508(9) 0.59836(6) 0.0417(2) Uani 1 1 d . . . . .
O004 O 0.54370(10) 0.77732(9) 0.40559(6) 0.0429(2) Uani 1 1 d . . . . .
N005 N 0.29612(12) 0.62030(10) 0.42645(7) 0.0375(2) Uani 1 1 d . . . . .
H005 H 0.353584 0.693471 0.428396 0.045 Uiso 1 1 calc R U . . .
N006 N 0.68244(11) 0.91492(11) 0.57413(7) 0.0369(2) Uani 1 1 d . . . . .
H006 H 0.614013 0.853134 0.575634 0.044 Uiso 1 1 calc R U . . .
N007 N 0.59938(12) 0.96640(10) 0.35335(7) 0.0376(2) Uani 1 1 d . . . . .
H007 H 0.644514 1.049619 0.369343 0.045 Uiso 1 1 calc R U . . .
N008 N 0.40771(13) 0.53103(11) 0.63765(7) 0.0434(3) Uani 1 1 d . . . . .
H008 H 0.374405 0.444358 0.618482 0.052 Uiso 1 1 calc R U . . .
C009 C 0.69818(13) 0.96045(12) 0.50151(8) 0.0351(3) Uani 1 1 d . . . . .
C00A C 0.19308(14) 0.55246(12) 0.35549(8) 0.0370(3) Uani 1 1 d . . . . .
C00B C 0.60595(13) 0.89382(12) 0.41696(8) 0.0353(3) Uani 1 1 d . . . . .
C00C C 0.39006(14) 0.61482(12) 0.57993(8) 0.0359(3) Uani 1 1 d . . . . .
C00D C 0.29592(14) 0.55607(12) 0.49456(8) 0.0365(3) Uani 1 1 d . . . . .
C00E C 0.81772(14) 1.05634(12) 0.52371(8) 0.0366(3) Uani 1 1 d . . . . .
H00E H 0.852458 1.104244 0.485957 0.044 Uiso 1 1 calc R U . . .
C00F C 0.52956(14) 0.92554(13) 0.26504(9) 0.0370(3) Uani 1 1 d . . . . .
C00G C 0.18951(14) 0.44673(13) 0.46797(8) 0.0387(3) Uani 1 1 d . . . . .
H00G H 0.165603 0.385718 0.502267 0.046 Uiso 1 1 calc R U . . .
C00H C 0.87906(13) 1.06998(12) 0.61355(8) 0.0353(3) Uani 1 1 d . . . . .
C00I C 0.79045(13) 0.98136(12) 0.64350(8) 0.0363(3) Uani 1 1 d . . . . .
C00J C 1.00548(14) 1.14483(12) 0.67184(9) 0.0390(3) Uani 1 1 d . . . . .
C00K C 0.12268(14) 0.44291(12) 0.37961(9) 0.0373(3) Uani 1 1 d . . . . .
C00L C 0.47601(15) 0.57260(12) 0.72687(9) 0.0387(3) Uani 1 1 d . . . . .
C00M C 0.15493(15) 0.57876(14) 0.27197(9) 0.0427(3) Uani 1 1 d . . . . .
H00M H 0.203058 0.653436 0.257288 0.051 Uiso 1 1 calc R U . . .
C00N C 0.81952(15) 0.96948(14) 0.72998(9) 0.0423(3) Uani 1 1 d . . . . .
H00N H 0.756314 0.912324 0.749199 0.051 Uiso 1 1 calc R U . . .
C00O C 0.53051(16) 1.02287(14) 0.21318(9) 0.0452(3) Uani 1 1 d . . . . .
H00O H 0.580024 1.111306 0.237868 0.054 Uiso 1 1 calc R U . . .
C00P C 0.00761(15) 0.35721(14) 0.31808(9) 0.0428(3) Uani 1 1 d . . . . .
C00Q C 1.10128(15) 1.23969(14) 0.64165(10) 0.0464(3) Uani 1 1 d . . . . .
H00A H 1.113666 1.196016 0.585438 0.070 Uiso 1 1 calc R U . . .
H00B H 1.197082 1.259948 0.683378 0.070 Uiso 1 1 calc R U . . .
H00C H 1.055554 1.324982 0.636442 0.070 Uiso 1 1 calc R U . . .
C00R C 0.61241(15) 0.64624(13) 0.75610(9) 0.0434(3) Uani 1 1 d . . . . .
H00R H 0.662093 0.670815 0.716059 0.052 Uiso 1 1 calc R U . . .
C00S C 0.40429(16) 0.53563(14) 0.78581(9) 0.0462(3) Uani 1 1 d . . . . .
H00S H 0.310781 0.485109 0.765808 0.055 Uiso 1 1 calc R U . . .
C00T C 0.94252(16) 1.04302(15) 0.78671(9) 0.0455(3) Uani 1 1 d . . . . .
C00U C 0.67613(15) 0.68391(15) 0.84352(10) 0.0473(3) Uani 1 1 d . . . . .
H00U H 0.769236 0.735136 0.863781 0.057 Uiso 1 1 calc R U . . .
C00V C 0.60379(17) 0.64670(15) 0.90127(10) 0.0470(3) Uani 1 1 d . . . . .
C00W C 0.04529(16) 0.49305(15) 0.21150(9) 0.0476(3) Uani 1 1 d . . . . .
C00X C 1.03436(15) 1.12793(14) 0.75636(9) 0.0443(3) Uani 1 1 d . . . . .
H00X H 1.120037 1.175619 0.796077 0.053 Uiso 1 1 calc R U . . .
C00Y C 0.46840(17) 0.57205(15) 0.87322(10) 0.0497(3) Uani 1 1 d . . . . .
H00Y H 0.420059 0.546125 0.913492 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.46040(18) 0.99220(15) 0.12646(10) 0.0513(4) Uani 1 1 d . . . . .
H00Z H 0.461530 1.058922 0.091550 0.062 Uiso 1 1 calc R U . . .
C010 C 0.38854(17) 0.86331(16) 0.09100(10) 0.0490(3) Uani 1 1 d . . . . .
C011 C -0.02647(16) 0.38387(15) 0.23568(10) 0.0481(3) Uani 1 1 d . . . . .
H011 H -0.101821 0.326183 0.192981 0.058 Uiso 1 1 calc R U . . .
C012 C 0.46035(16) 0.79498(14) 0.22724(9) 0.0457(3) Uani 1 1 d . . . . .
H012 H 0.461680 0.726563 0.261182 0.055 Uiso 1 1 calc R U . . .
C013 C -0.07467(17) 0.24533(15) 0.34348(11) 0.0535(4) Uani 1 1 d . . . . .
H01D H -0.005187 0.188391 0.372665 0.080 Uiso 1 1 calc R U . . .
H01E H -0.140573 0.188711 0.291834 0.080 Uiso 1 1 calc R U . . .
H01F H -0.131907 0.285943 0.382494 0.080 Uiso 1 1 calc R U . . .
C014 C 0.38972(18) 0.76478(15) 0.14040(10) 0.0513(4) Uani 1 1 d . . . . .
H014 H 0.342006 0.675900 0.114886 0.062 Uiso 1 1 calc R U . . .
C015 C 0.9809(2) 1.0334(2) 0.88060(11) 0.0649(5) Uani 1 1 d . . . . .
H01A H 0.908592 0.968997 0.890817 0.097 Uiso 1 1 calc R U . . .
H01B H 0.980939 1.123912 0.915779 0.097 Uiso 1 1 calc R U . . .
H01C H 1.078239 1.001149 0.896254 0.097 Uiso 1 1 calc R U . . .
C016 C 0.0012(2) 0.5136(2) 0.11954(11) 0.0665(5) Uani 1 1 d . . . . .
H01G H 0.051843 0.598959 0.114985 0.100 Uiso 1 1 calc R U . . .
H01H H -0.104745 0.518452 0.102158 0.100 Uiso 1 1 calc R U . . .
H01I H 0.027967 0.436584 0.081764 0.100 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
C00A N005 H005 125.4 . . ?
C00A N005 C00D 109.15(10) . . ?
C00D N005 H005 125.4 . . ?
C009 N006 H006 125.5 . . ?
C00I N006 H006 125.5 . . ?
C00I N006 C009 108.97(10) . . ?
C00B N007 H007 115.9 . . ?
C00B N007 C00F 128.27(11) . . ?
C00F N007 H007 115.9 . . ?
C00C N008 H008 117.6 . . ?
C00C N008 C00L 124.77(11) . . ?
C00L N008 H008 117.6 . . ?
N006 C009 C00B 119.59(11) . . ?
N006 C009 C00E 109.22(11) . . ?
C00E C009 C00B 130.69(12) . . ?
N005 C00A C00K 107.82(11) . . ?
N005 C00A C00M 129.77(12) . . ?
C00M C00A C00K 122.41(12) . . ?
O004 C00B N007 123.75(12) . . ?
O004 C00B C009 120.98(12) . . ?
N007 C00B C009 115.23(10) . . ?
O003 C00C N008 122.76(12) . . ?
O003 C00C C00D 121.73(12) . . ?
N008 C00C C00D 115.46(11) . . ?
N005 C00D C00C 119.80(11) . . ?
N005 C00D C00G 109.14(11) . . ?
C00G C00D C00C 130.78(12) . . ?
C009 C00E H00E 126.5 . . ?
C009 C00E C00H 107.06(11) . . ?
C00H C00E H00E 126.5 . . ?
C00O C00F N007 117.29(11) . . ?
C012 C00F N007 123.89(12) . . ?
C012 C00F C00O 118.82(13) . . ?
C00D C00G H00G 126.6 . . ?
C00D C00G C00K 106.90(11) . . ?
C00K C00G H00G 126.6 . . ?
C00I C00H C00E 106.95(11) . . ?
C00I C00H C00J 119.36(12) . . ?
C00J C00H C00E 133.61(12) . . ?
N006 C00I C00H 107.78(11) . . ?
N006 C00I C00N 129.98(12) . . ?
C00N C00I C00H 122.23(12) . . ?
C00H C00J C00Q 120.39(12) . . ?
C00X C00J C00H 117.24(12) . . ?
C00X C00J C00Q 122.37(12) . . ?
C00A C00K C00G 106.97(11) . . ?
C00P C00K C00A 119.57(13) . . ?
C00P C00K C00G 133.45(12) . . ?
C00R C00L N008 121.59(12) . . ?
C00R C00L C00S 119.79(13) . . ?
C00S C00L N008 118.61(12) . . ?
C00A C00M H00M 121.0 . . ?
C00W C00M C00A 117.96(13) . . ?
C00W C00M H00M 121.0 . . ?
C00I C00N H00N 120.9 . . ?
C00T C00N C00I 118.21(12) . . ?
C00T C00N H00N 120.9 . . ?
C00F C00O H00O 119.6 . . ?
C00Z C00O C00F 120.83(13) . . ?
C00Z C00O H00O 119.6 . . ?
C00K C00P C013 120.53(13) . . ?
C011 C00P C00K 116.93(13) . . ?
C011 C00P C013 122.52(13) . . ?
C00J C00Q H00A 109.5 . . ?
C00J C00Q H00B 109.5 . . ?
C00J C00Q H00C 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
C00L C00R H00R 120.0 . . ?
C00U C00R C00L 119.97(13) . . ?
C00U C00R H00R 120.0 . . ?
C00L C00S H00S 119.8 . . ?
C00Y C00S C00L 120.34(13) . . ?
C00Y C00S H00S 119.8 . . ?
C00N C00T C00X 119.68(13) . . ?
C00N C00T C015 120.81(14) . . ?
C00X C00T C015 119.50(14) . . ?
C00R C00U H00U 120.2 . . ?
C00V C00U C00R 119.66(13) . . ?
C00V C00U H00U 120.2 . . ?
C00U C00V Cl02 119.56(12) . . ?
C00U C00V C00Y 121.14(14) . . ?
C00Y C00V Cl02 119.30(12) . . ?
C00M C00W C011 119.77(13) . . ?
C00M C00W C016 120.69(15) . . ?
C011 C00W C016 119.54(14) . . ?
C00J C00X C00T 123.20(13) . . ?
C00J C00X H00X 118.4 . . ?
C00T C00X H00X 118.4 . . ?
C00S C00Y C00V 119.10(14) . . ?
C00S C00Y H00Y 120.4 . . ?
C00V C00Y H00Y 120.4 . . ?
C00O C00Z H00Z 120.4 . . ?
C00O C00Z C010 119.25(14) . . ?
C010 C00Z H00Z 120.4 . . ?
C00Z C010 Cl01 119.46(12) . . ?
C014 C010 Cl01 119.69(12) . . ?
C014 C010 C00Z 120.84(14) . . ?
C00P C011 C00W 123.34(13) . . ?
C00P C011 H011 118.3 . . ?
C00W C011 H011 118.3 . . ?
C00F C012 H012 119.9 . . ?
C014 C012 C00F 120.16(13) . . ?
C014 C012 H012 119.9 . . ?
C00P C013 H01D 109.5 . . ?
C00P C013 H01E 109.5 . . ?
C00P C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C010 C014 C012 120.04(13) . . ?
C010 C014 H014 120.0 . . ?
C012 C014 H014 120.0 . . ?
C00T C015 H01A 109.5 . . ?
C00T C015 H01B 109.5 . . ?
C00T C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00W C016 H01G 109.5 . . ?
C00W C016 H01H 109.5 . . ?
C00W C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 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 C010 1.7389(15) . ?
Cl02 C00V 1.7395(15) . ?
O003 C00C 1.2394(15) . ?
O004 C00B 1.2392(15) . ?
N005 H005 0.8800 . ?
N005 C00A 1.3639(17) . ?
N005 C00D 1.3769(16) . ?
N006 H006 0.8800 . ?
N006 C009 1.3784(16) . ?
N006 C00I 1.3685(17) . ?
N007 H007 0.8800 . ?
N007 C00B 1.3570(17) . ?
N007 C00F 1.4078(17) . ?
N008 H008 0.8800 . ?
N008 C00C 1.3514(17) . ?
N008 C00L 1.4183(17) . ?
C009 C00B 1.4632(18) . ?
C009 C00E 1.3786(17) . ?
C00A C00K 1.4144(17) . ?
C00A C00M 1.3968(19) . ?
C00C C00D 1.4612(18) . ?
C00D C00G 1.3808(17) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.4182(18) . ?
C00F C00O 1.3963(18) . ?
C00F C012 1.3936(18) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.4190(19) . ?
C00H C00I 1.4153(17) . ?
C00H C00J 1.4156(18) . ?
C00I C00N 1.3973(19) . ?
C00J C00Q 1.5028(18) . ?
C00J C00X 1.381(2) . ?
C00K C00P 1.4144(18) . ?
C00L C00R 1.3855(19) . ?
C00L C00S 1.3927(19) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.378(2) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.3800(19) . ?
C00O H00O 0.9500 . ?
C00O C00Z 1.381(2) . ?
C00P C011 1.380(2) . ?
C00P C013 1.5029(19) . ?
C00Q H00A 0.9800 . ?
C00Q H00B 0.9800 . ?
C00Q H00C 0.9800 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.382(2) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.381(2) . ?
C00T C00X 1.415(2) . ?
C00T C015 1.507(2) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.381(2) . ?
C00V C00Y 1.382(2) . ?
C00W C011 1.418(2) . ?
C00W C016 1.509(2) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.382(2) . ?
C010 C014 1.375(2) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C014 1.383(2) . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H014 0.9500 . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
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 C010 C014 C012 -178.39(12) . . . . ?
Cl02 C00V C00Y C00S 178.41(11) . . . . ?
O003 C00C C00D N005 16.74(19) . . . . ?
O003 C00C C00D C00G -156.55(14) . . . . ?
N005 C00A C00K C00G -0.83(14) . . . . ?
N005 C00A C00K C00P 178.48(11) . . . . ?
N005 C00A C00M C00W 179.99(13) . . . . ?
N005 C00D C00G C00K 0.62(14) . . . . ?
N006 C009 C00B O004 -19.74(18) . . . . ?
N006 C009 C00B N007 162.63(11) . . . . ?
N006 C009 C00E C00H 0.43(14) . . . . ?
N006 C00I C00N C00T 175.90(13) . . . . ?
N007 C00F C00O C00Z -177.91(13) . . . . ?
N007 C00F C012 C014 177.66(13) . . . . ?
N008 C00C C00D N005 -165.78(12) . . . . ?
N008 C00C C00D C00G 20.9(2) . . . . ?
N008 C00L C00R C00U -179.41(12) . . . . ?
N008 C00L C00S C00Y 178.83(13) . . . . ?
C009 N006 C00I C00H -1.10(14) . . . . ?
C009 N006 C00I C00N -179.85(13) . . . . ?
C009 C00E C00H C00I -1.09(14) . . . . ?
C009 C00E C00H C00J 175.57(13) . . . . ?
C00A N005 C00D C00C -175.79(11) . . . . ?
C00A N005 C00D C00G -1.16(14) . . . . ?
C00A C00K C00P C011 2.04(19) . . . . ?
C00A C00K C00P C013 -176.40(12) . . . . ?
C00A C00M C00W C011 1.2(2) . . . . ?
C00A C00M C00W C016 -178.48(13) . . . . ?
C00B N007 C00F C00O 175.92(13) . . . . ?
C00B N007 C00F C012 -4.0(2) . . . . ?
C00B C009 C00E C00H -171.17(12) . . . . ?
C00C N008 C00L C00R -50.77(19) . . . . ?
C00C N008 C00L C00S 130.45(14) . . . . ?
C00C C00D C00G C00K 174.45(13) . . . . ?
C00D N005 C00A C00K 1.23(14) . . . . ?
C00D N005 C00A C00M -179.27(13) . . . . ?
C00D C00G C00K C00A 0.13(14) . . . . ?
C00D C00G C00K C00P -179.04(14) . . . . ?
C00E C009 C00B O004 151.13(13) . . . . ?
C00E C009 C00B N007 -26.50(19) . . . . ?
C00E C00H C00I N006 1.35(14) . . . . ?
C00E C00H C00I C00N -179.79(12) . . . . ?
C00E C00H C00J C00Q 3.7(2) . . . . ?
C00E C00H C00J C00X -177.16(13) . . . . ?
C00F N007 C00B O004 -2.7(2) . . . . ?
C00F N007 C00B C009 174.82(11) . . . . ?
C00F C00O C00Z C010 0.0(2) . . . . ?
C00F C012 C014 C010 0.5(2) . . . . ?
C00G C00K C00P C011 -178.87(14) . . . . ?
C00G C00K C00P C013 2.7(2) . . . . ?
C00H C00I C00N C00T -2.7(2) . . . . ?
C00H C00J C00X C00T -1.5(2) . . . . ?
C00I N006 C009 C00B 173.10(10) . . . . ?
C00I N006 C009 C00E 0.42(14) . . . . ?
C00I C00H C00J C00Q -179.94(12) . . . . ?
C00I C00H C00J C00X -0.83(18) . . . . ?
C00I C00N C00T C00X 0.3(2) . . . . ?
C00I C00N C00T C015 -179.30(14) . . . . ?
C00J C00H C00I N006 -175.88(11) . . . . ?
C00J C00H C00I C00N 2.99(19) . . . . ?
C00K C00A C00M C00W -0.6(2) . . . . ?
C00K C00P C011 C00W -1.5(2) . . . . ?
C00L N008 C00C O003 7.2(2) . . . . ?
C00L N008 C00C C00D -170.29(12) . . . . ?
C00L C00R C00U C00V 0.6(2) . . . . ?
C00L C00S C00Y C00V 0.6(2) . . . . ?
C00M C00A C00K C00G 179.62(12) . . . . ?
C00M C00A C00K C00P -1.07(19) . . . . ?
C00M C00W C011 C00P -0.1(2) . . . . ?
C00N C00T C00X C00J 1.8(2) . . . . ?
C00O C00F C012 C014 -2.2(2) . . . . ?
C00O C00Z C010 Cl01 178.15(12) . . . . ?
C00O C00Z C010 C014 -1.9(2) . . . . ?
C00Q C00J C00X C00T 177.57(13) . . . . ?
C00R C00L C00S C00Y 0.0(2) . . . . ?
C00R C00U C00V Cl02 -179.02(11) . . . . ?
C00R C00U C00V C00Y 0.1(2) . . . . ?
C00S C00L C00R C00U -0.6(2) . . . . ?
C00U C00V C00Y C00S -0.7(2) . . . . ?
C00Z C010 C014 C012 1.6(2) . . . . ?
C012 C00F C00O C00Z 2.0(2) . . . . ?
C013 C00P C011 C00W 176.90(14) . . . . ?
C015 C00T C00X C00J -178.55(14) . . . . ?
C016 C00W C011 C00P 179.53(14) . . . . ?
