#------------------------------------------------------------------------------
#$Date: 2021-08-01 00:30:41 +0300 (Sun, 01 Aug 2021) $
#$Revision: 267869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518925.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_4518925
loop_
_publ_author_name
'Huang, Qian-Wei'
'Qi, Ting'
'Liu, Yue'
'Zhang, Xiang'
'Li, Qing-Zhu'
'Gou, Chuan'
'Tao, Ying-Mao'
'Leng, Hai-Jun'
'Li, Jun-Long'
_publ_section_title
;
 Lewis Acid/Brønsted Base-Assisted Palladium Catalysis: Stereoselective
 Construction of Skeletally Diverse Spiro-Ketolactams from Vinylethylene
 Carbonates
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10148
_journal_page_last               10158
_journal_paper_doi               10.1021/acscatal.1c01724
_journal_year                    2021
_chemical_formula_moiety         'C28 H24 Cl N O3, C H Cl3'
_chemical_formula_sum            'C29 H25 Cl4 N O3'
_chemical_formula_weight         577.30
_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     direct
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                82.201(4)
_cell_angle_beta                 85.137(5)
_cell_angle_gamma                66.119(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2188(7)
_cell_length_b                   10.9667(6)
_cell_length_c                   13.7130(7)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    294.0(3)
_cell_measurement_theta_max      71.3760
_cell_measurement_theta_min      4.4540
_cell_volume                     1391.45(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -53.00  31.00   1.00    4.69    --  -36.54  57.00 150.00   84
  2  ω    -90.00  -2.00   1.00    4.69    --  -36.54 125.00 150.00   88
  3  ω   -104.00 -10.00   1.00    4.69    --  -36.54 -77.00  30.00   94
  4  ω   -104.00 -10.00   1.00    4.69    --  -36.54 -77.00-150.00   94
  5  ω   -104.00 -20.00   1.00    4.69    --  -36.54 -57.00 -90.00   84
  6  ω     23.00  90.00   1.00    4.69    --   36.54-125.00  60.00   67
  7  ω     20.00 104.00   1.00    4.69    --   36.54  57.00  60.00   84
  8  ω     20.00 104.00   1.00    4.69    --   36.54  57.00 -30.00   84
  9  ω     39.00 124.00   1.00   18.78    --  106.21 -61.00  30.00   85
 10  ω     37.00 109.00   1.00   18.78    --  106.21 -94.00   0.00   72
 11  ω     57.00 150.00   1.00   18.78    --  106.21 178.00 -30.00   93
 12  ω     36.00 113.00   1.00   18.78    --  106.21-111.00 120.00   77
 13  ω     36.00 113.00   1.00   18.78    --  106.21-113.00 -51.00   77
 14  ω     38.00 124.00   1.00   18.78    --  106.21 -45.00-180.00   86
 15  ω     88.00 173.00   1.00   18.78    --  106.21  61.00 150.00   85
 16  ω     36.00 128.00   1.00   18.78    --  106.21 -30.00 120.00   92
 17  ω    100.00 176.00   1.00   18.78    --  106.21 111.00  90.00   76
 18  ω     38.00 124.00   1.00   18.78    --  106.21 -45.00 -60.00   86
 19  ω     79.00 174.00   1.00   18.78    --  106.21  77.00  90.00   95
 20  ω     39.00 133.00   1.00   18.78    --  106.21 -77.00 150.00   94
 21  ω     37.00 175.00   1.00   18.78    --  106.21   0.00 -60.00  138
 22  ω    -53.00  31.00   1.00    4.69    --  -36.54  57.00  60.00   84
 23  ω   -106.00 -18.00   1.00    4.69    --  -36.54 -38.00  90.00   88
 24  ω    -63.00  31.00   1.00    4.69    --  -36.54  77.00 -60.00   94
 25  ω     10.00 100.00   1.00    4.69    --   36.54  77.00-180.00   90
 26  ω     10.00 104.00   1.00    4.69    --   36.54  77.00   0.00   94
 27  ω     10.00 104.00   1.00    4.69    --   36.54  77.00 120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0336004000
_diffrn_orient_matrix_UB_12      -0.0274006000
_diffrn_orient_matrix_UB_13      0.1104313000
_diffrn_orient_matrix_UB_21      -0.1563566000
_diffrn_orient_matrix_UB_22      0.1004388000
_diffrn_orient_matrix_UB_23      -0.0141407000
_diffrn_orient_matrix_UB_31      -0.0404525000
_diffrn_orient_matrix_UB_32      -0.1142753000
_diffrn_orient_matrix_UB_33      -0.0218312000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.574
_diffrn_reflns_theta_min         4.437
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       needle
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0753
_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)+(0.1459P)²+0.5880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4290
_reflns_number_total             5331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c01724_si_003.cif
_cod_data_source_block           ljl-hqw-1216
_cod_original_cell_volume        1391.45(15)
_cod_database_code               4518925
_shelx_shelxl_version_number     2014/7
_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 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00G(H00G), C00V(H00V)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00K(H00D,H00F), C00L(H00H,H00I)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011)
;
_olex2_date_sample_data_collection 2019-12-16
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.155
_oxdiff_exptl_absorpt_empirical_full_min 0.566
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 0.90663(10) 0.91030(9) 0.45863(7) 0.0677(3) Uani 1 1 d . . . . .
Cl02 Cl 0.74146(13) 0.08629(12) 0.66963(10) 0.0963(4) Uani 1 1 d . . . . .
Cl03 Cl 0.85691(16) 0.22054(14) 0.77898(11) 0.1041(4) Uani 1 1 d . . . . .
O004 O 0.6270(2) 0.89729(19) 0.41546(16) 0.0508(5) Uani 1 1 d . . . . .
Cl00 Cl 0.6023(3) 0.1770(4) 0.8506(2) 0.1944(12) Uani 1 1 d . . . . .
O006 O 0.7519(2) 0.4851(2) 0.54294(19) 0.0635(6) Uani 1 1 d . . . . .
O007 O 0.4957(3) 0.4471(2) 0.61801(19) 0.0650(6) Uani 1 1 d . . . . .
N008 N 0.4032(3) 0.6771(2) 0.60505(18) 0.0479(5) Uani 1 1 d . . . . .
C009 C 0.6410(3) 0.5755(3) 0.5611(2) 0.0469(6) Uani 1 1 d . . . . .
C00A C 0.5062(3) 0.5555(3) 0.5991(2) 0.0482(6) Uani 1 1 d . . . . .
C00B C 0.6068(3) 0.7258(3) 0.5476(2) 0.0448(6) Uani 1 1 d . . . . .
C00C C 0.6267(3) 0.7659(3) 0.4395(2) 0.0452(6) Uani 1 1 d . . . . .
H00C H 0.5749 0.7402 0.3946 0.054 Uiso 1 1 calc R . . . .
C00D C 0.7567(3) 0.7822(3) 0.3973(2) 0.0473(6) Uani 1 1 d . . . . .
C00E C 0.7018(3) 0.7645(3) 0.6097(2) 0.0496(6) Uani 1 1 d . . . . .
H00E H 0.6689 0.8624 0.5986 0.060 Uiso 1 1 calc R . . . .
C00F C 0.4468(3) 0.7886(3) 0.5788(2) 0.0482(6) Uani 1 1 d . . . . .
H00A H 0.4331 0.8385 0.6348 0.058 Uiso 1 1 calc R . . . .
H00B H 0.3910 0.8490 0.5250 0.058 Uiso 1 1 calc R . . . .
C00G C 0.8788(3) 0.7564(3) 0.4643(2) 0.0506(6) Uani 1 1 d . . . . .
H00G H 0.9657 0.6887 0.4375 0.061 Uiso 1 1 calc R . . . .
C00H C 0.6855(4) 0.7286(3) 0.7196(2) 0.0563(7) Uani 1 1 d . . . . .
C00I C 0.2188(3) 0.7303(3) 0.7401(2) 0.0565(7) Uani 1 1 d . . . . .
C00J C 0.7938(3) 0.7642(4) 0.2910(2) 0.0565(7) Uani 1 1 d . . . . .
C00K C 0.8575(3) 0.7058(3) 0.5706(2) 0.0559(7) Uani 1 1 d . . . . .
H00D H 0.9161 0.7274 0.6117 0.067 Uiso 1 1 calc R . . . .
H00F H 0.8910 0.6089 0.5765 0.067 Uiso 1 1 calc R . . . .
C00L C 0.2560(3) 0.6997(4) 0.6351(3) 0.0588(7) Uani 1 1 d . . . . .
H00H H 0.2398 0.6205 0.6268 0.071 Uiso 1 1 calc R . . . .
H00I H 0.1923 0.7739 0.5920 0.071 Uiso 1 1 calc R . . . .
C00M C 0.6030(5) 0.8279(4) 0.7784(3) 0.0707(9) Uani 1 1 d . . . . .
H00M H 0.5586 0.9159 0.7498 0.085 Uiso 1 1 calc R . . . .
C00N C 0.7507(5) 0.5979(4) 0.7650(3) 0.0717(9) Uani 1 1 d . . . . .
H00N H 0.8073 0.5297 0.7274 0.086 Uiso 1 1 calc R . . . .
C00O C 0.7790(5) 0.8724(5) 0.2210(3) 0.0757(10) Uani 1 1 d . . . . .
H00O H 0.7476 0.9582 0.2401 0.091 Uiso 1 1 calc R . . . .
C00P C 0.0849(5) 0.8175(5) 0.7641(3) 0.0865(13) Uani 1 1 d . . . . .
H00P H 0.0189 0.8599 0.7149 0.104 Uiso 1 1 calc R . . . .
C00Q C 0.6505(6) 0.6679(5) 0.9226(3) 0.0878(13) Uani 1 1 d . . . . .
H00Q H 0.6391 0.6477 0.9900 0.105 Uiso 1 1 calc R . . . .
C00R C 0.8420(5) 0.6378(5) 0.2618(3) 0.0794(11) Uani 1 1 d . . . . .
H00R H 0.8544 0.5642 0.3083 0.095 Uiso 1 1 calc R . . . .
C00S C 0.5856(6) 0.7980(5) 0.8793(3) 0.0896(13) Uani 1 1 d . . . . .
H00S H 0.5301 0.8659 0.9175 0.108 Uiso 1 1 calc R . . . .
C00T C 0.3153(5) 0.6682(6) 0.8142(3) 0.0908(14) Uani 1 1 d . . . . .
H00T H 0.4070 0.6070 0.7995 0.109 Uiso 1 1 calc R . . . .
C00U C 0.7325(6) 0.5679(5) 0.8653(3) 0.0868(12) Uani 1 1 d . . . . .
H00U H 0.7758 0.4799 0.8942 0.104 Uiso 1 1 calc R . . . .
C00V C 0.6979(5) 0.2119(4) 0.7478(3) 0.0813(11) Uani 1 1 d . . . . .
H00V H 0.6378 0.2981 0.7126 0.098 Uiso 1 1 calc R . . . .
C00W C 0.8111(6) 0.8528(7) 0.1224(3) 0.0975(15) Uani 1 1 d . . . . .
H00W H 0.8021 0.9255 0.0758 0.117 Uiso 1 1 calc R . . . .
C00X C 0.8557(6) 0.7280(8) 0.0934(4) 0.1043(18) Uani 1 1 d . . . . .
H00X H 0.8747 0.7163 0.0270 0.125 Uiso 1 1 calc R . . . .
C00Y C 0.8726(6) 0.6196(7) 0.1613(4) 0.1028(17) Uani 1 1 d . . . . .
H00Y H 0.9042 0.5343 0.1413 0.123 Uiso 1 1 calc R . . . .
C00Z C 0.1415(7) 0.7842(7) 0.9330(4) 0.1099(18) Uani 1 1 d . . . . .
H00Z H 0.1154 0.8030 0.9977 0.132 Uiso 1 1 calc R . . . .
C010 C 0.2754(6) 0.6971(8) 0.9106(3) 0.113(2) Uani 1 1 d . . . . .
H010 H 0.3412 0.6562 0.9601 0.136 Uiso 1 1 calc R . . . .
C011 C 0.0449(7) 0.8445(6) 0.8604(4) 0.120(2) Uani 1 1 d . . . . .
H011 H -0.0477 0.9035 0.8756 0.144 Uiso 1 1 calc R . . . .
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
C00C O004 C00D 61.46(17) . . ?
C00A N008 C00F 115.6(2) . . ?
C00A N008 C00L 123.2(3) . . ?
C00L N008 C00F 121.2(2) . . ?
O006 C009 C00A 123.4(3) . . ?
O006 C009 C00B 128.0(3) . . ?
C00A C009 C00B 108.5(2) . . ?
O007 C00A N008 127.4(3) . . ?
O007 C00A C009 125.7(3) . . ?
N008 C00A C009 106.8(2) . . ?
C009 C00B C00E 113.0(2) . . ?
C009 C00B C00F 103.0(2) . . ?
C00C C00B C009 107.7(2) . . ?
C00C C00B C00E 110.3(2) . . ?
C00C C00B C00F 110.1(2) . . ?
C00F C00B C00E 112.5(2) . . ?
O004 C00C C00B 115.3(2) . . ?
O004 C00C H00C 115.6 . . ?
O004 C00C C00D 59.59(17) . . ?
C00B C00C H00C 115.6 . . ?
C00D C00C C00B 123.0(2) . . ?
C00D C00C H00C 115.6 . . ?
O004 C00D C00C 58.94(17) . . ?
O004 C00D C00G 114.8(2) . . ?
O004 C00D C00J 114.7(2) . . ?
C00C C00D C00G 119.4(3) . . ?
C00C C00D C00J 118.0(2) . . ?
C00J C00D C00G 117.4(2) . . ?
C00B C00E H00E 106.8 . . ?
C00H C00E C00B 113.1(2) . . ?
C00H C00E H00E 106.8 . . ?
C00H C00E C00K 113.3(3) . . ?
C00K C00E C00B 109.6(2) . . ?
C00K C00E H00E 106.8 . . ?
N008 C00F C00B 106.1(2) . . ?
N008 C00F H00A 110.5 . . ?
N008 C00F H00B 110.5 . . ?
C00B C00F H00A 110.5 . . ?
C00B C00F H00B 110.5 . . ?
H00A C00F H00B 108.7 . . ?
Cl01 C00G H00G 107.8 . . ?
C00D C00G Cl01 108.0(2) . . ?
C00D C00G H00G 107.8 . . ?
C00K C00G Cl01 110.1(2) . . ?
C00K C00G C00D 115.1(2) . . ?
C00K C00G H00G 107.8 . . ?
C00M C00H C00E 119.8(3) . . ?
C00M C00H C00N 117.8(3) . . ?
C00N C00H C00E 122.4(3) . . ?
C00P C00I C00L 119.5(3) . . ?
C00P C00I C00T 118.6(4) . . ?
C00T C00I C00L 121.9(3) . . ?
C00O C00J C00D 121.4(3) . . ?
C00R C00J C00D 119.3(3) . . ?
C00R C00J C00O 119.3(4) . . ?
C00E C00K H00D 108.7 . . ?
C00E C00K H00F 108.7 . . ?
C00G C00K C00E 114.1(2) . . ?
C00G C00K H00D 108.7 . . ?
C00G C00K H00F 108.7 . . ?
H00D C00K H00F 107.6 . . ?
N008 C00L C00I 113.6(3) . . ?
N008 C00L H00H 108.8 . . ?
N008 C00L H00I 108.8 . . ?
C00I C00L H00H 108.8 . . ?
C00I C00L H00I 108.8 . . ?
H00H C00L H00I 107.7 . . ?
C00H C00M H00M 119.4 . . ?
C00H C00M C00S 121.1(4) . . ?
C00S C00M H00M 119.4 . . ?
C00H C00N H00N 119.5 . . ?
C00U C00N C00H 121.1(4) . . ?
C00U C00N H00N 119.5 . . ?
C00J C00O H00O 120.0 . . ?
C00J C00O C00W 120.0(5) . . ?
C00W C00O H00O 120.0 . . ?
C00I C00P H00P 119.4 . . ?
C00I C00P C011 121.2(4) . . ?
C011 C00P H00P 119.4 . . ?
C00S C00Q H00Q 120.2 . . ?
C00S C00Q C00U 119.6(4) . . ?
C00U C00Q H00Q 120.2 . . ?
C00J C00R H00R 120.0 . . ?
C00J C00R C00Y 120.0(5) . . ?
C00Y C00R H00R 120.0 . . ?
C00M C00S H00S 120.0 . . ?
C00Q C00S C00M 120.1(4) . . ?
C00Q C00S H00S 120.0 . . ?
C00I C00T H00T 120.0 . . ?
C00I C00T C010 120.0(4) . . ?
C010 C00T H00T 120.0 . . ?
C00N C00U H00U 119.8 . . ?
C00Q C00U C00N 120.3(4) . . ?
C00Q C00U H00U 119.8 . . ?
Cl02 C00V Cl03 108.6(2) . . ?
Cl02 C00V H00V 108.9 . . ?
Cl03 C00V H00V 108.9 . . ?
Cl00 C00V Cl02 109.4(3) . . ?
Cl00 C00V Cl03 112.3(3) . . ?
Cl00 C00V H00V 108.9 . . ?
C00O C00W H00W 119.7 . . ?
C00X C00W C00O 120.5(5) . . ?
C00X C00W H00W 119.7 . . ?
C00W C00X H00X 119.8 . . ?
C00W C00X C00Y 120.4(4) . . ?
C00Y C00X H00X 119.8 . . ?
C00R C00Y H00Y 120.1 . . ?
C00X C00Y C00R 119.7(5) . . ?
C00X C00Y H00Y 120.1 . . ?
C010 C00Z H00Z 120.1 . . ?
C010 C00Z C011 119.8(5) . . ?
C011 C00Z H00Z 120.1 . . ?
C00T C010 H010 119.8 . . ?
C00Z C010 C00T 120.5(5) . . ?
C00Z C010 H010 119.8 . . ?
C00P C011 H011 120.1 . . ?
C00Z C011 C00P 119.9(5) . . ?
C00Z C011 H011 120.1 . . ?
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 C00G 1.812(3) . ?
Cl02 C00V 1.752(4) . ?
Cl03 C00V 1.756(5) . ?
O004 C00C 1.435(3) . ?
O004 C00D 1.444(3) . ?
Cl00 C00V 1.735(6) . ?
O006 C009 1.200(4) . ?
O007 C00A 1.227(4) . ?
N008 C00A 1.330(4) . ?
N008 C00F 1.455(4) . ?
N008 C00L 1.454(4) . ?
C009 C00A 1.519(4) . ?
C009 C00B 1.528(4) . ?
C00B C00C 1.509(4) . ?
C00B C00E 1.556(4) . ?
C00B C00F 1.543(4) . ?
C00C H00C 0.9800 . ?
C00C C00D 1.471(4) . ?
C00D C00G 1.523(4) . ?
C00D C00J 1.493(4) . ?
C00E H00E 0.9800 . ?
C00E C00H 1.518(4) . ?
C00E C00K 1.534(4) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00G H00G 0.9800 . ?
C00G C00K 1.518(4) . ?
C00H C00M 1.387(5) . ?
C00H C00N 1.393(5) . ?
C00I C00L 1.506(5) . ?
C00I C00P 1.358(5) . ?
C00I C00T 1.380(6) . ?
C00J C00O 1.386(5) . ?
C00J C00R 1.375(6) . ?
C00K H00D 0.9700 . ?
C00K H00F 0.9700 . ?
C00L H00H 0.9700 . ?
C00L H00I 0.9700 . ?
C00M H00M 0.9300 . ?
C00M C00S 1.392(6) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.385(6) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.389(6) . ?
C00P H00P 0.9300 . ?
C00P C011 1.384(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.378(7) . ?
C00Q C00U 1.378(7) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.409(7) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C010 1.391(7) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9800 . ?
C00W H00W 0.9300 . ?
C00W C00X 1.361(9) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.367(9) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.352(9) . ?
C00Z C011 1.365(9) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
