# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2099604'
loop_
_audit_author_name
_audit_author_address
' fused pyrazole spiroacetal'
;Dalian University Of Technology
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2022-08-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'fused pyrazole spiroacetal'
_chemical_formula_moiety         'C32 H24 Cl N3 O4 S'
_chemical_formula_sum            'C32 H24 Cl N3 O4 S'
_chemical_formula_weight         582.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.337(8)
_cell_length_b                   10.117(8)
_cell_length_c                   16.429(14)
_cell_angle_alpha                100.93(2)
_cell_angle_beta                 90.44(2)
_cell_angle_gamma                114.843(18)
_cell_volume                     1376(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4105
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1437 before and 0.1073 after correction.
The Ratio of minimum to maximum transmission is 0.7795.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5812
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.1603
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14702
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_temperature      280.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2184
_reflns_number_total             4666
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      0.966
_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)+(0.0741P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1852
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C00B(H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013)
2.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C015(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S01 S 0.70435(16) 0.75013(15) 0.52620(8) 0.0478(4) Uani 1 1 d . . . . .
Cl02 Cl -0.13326(18) 0.1772(2) 0.78923(11) 0.0919(6) Uani 1 1 d . . . . .
O003 O 0.7672(4) 0.7958(3) 0.79489(18) 0.0441(8) Uani 1 1 d . . . . .
O004 O 0.5176(4) 0.7812(3) 0.80211(17) 0.0453(8) Uani 1 1 d . . . . .
O005 O 0.5542(4) 0.6712(4) 0.47770(19) 0.0587(10) Uani 1 1 d . . . . .
O006 O 0.7795(4) 0.9065(4) 0.5367(2) 0.0706(11) Uani 1 1 d . . . . .
N007 N 0.9010(5) 0.7248(4) 0.8944(2) 0.0443(10) Uani 1 1 d . . . . .
N008 N 0.6863(4) 0.7077(4) 0.6189(2) 0.0417(10) Uani 1 1 d . . . . .
N009 N 0.8577(5) 0.5943(5) 0.9229(3) 0.0549(11) Uani 1 1 d . . . . .
C00A C 0.6078(5) 0.7527(5) 0.6702(3) 0.0390(12) Uani 1 1 d . . . . .
C00B C 0.5506(5) 0.5509(5) 0.7616(3) 0.0384(12) Uani 1 1 d . . . . .
H00B H 0.574520 0.499985 0.710280 0.046 Uiso 1 1 calc R . . . .
C00C C 0.6688(6) 0.5702(5) 0.8297(3) 0.0420(12) Uani 1 1 d . . . . .
C00D C 0.6069(5) 0.7172(5) 0.7557(3) 0.0364(11) Uani 1 1 d . . . . .
C00E C 0.8341(6) 0.6802(6) 0.4848(3) 0.0435(12) Uani 1 1 d . . . . .
C00F C 0.4675(6) 0.8505(5) 0.7515(3) 0.0437(12) Uani 1 1 d . . . . .
C00G C 0.3785(5) 0.4630(5) 0.7710(3) 0.0374(12) Uani 1 1 d . . . . .
C00H C 1.0439(6) 0.8486(6) 0.9269(3) 0.0412(12) Uani 1 1 d . . . . .
C00I C 1.0759(6) 0.9814(5) 0.9045(3) 0.0447(12) Uani 1 1 d . . . . .
H00I H 1.005620 0.988407 0.866952 0.054 Uiso 1 1 calc R . . . .
C00J C 0.2943(6) 0.3356(6) 0.7136(3) 0.0477(13) Uani 1 1 d . . . . .
H00J H 0.343896 0.308547 0.668844 0.057 Uiso 1 1 calc R . . . .
C00K C 0.7842(6) 0.7050(5) 0.8403(3) 0.0391(12) Uani 1 1 d . . . . .
C00L C 0.5150(5) 0.8380(5) 0.6737(3) 0.0369(11) Uani 1 1 d . . . . .
C00M C 1.1466(6) 0.8374(6) 0.9813(3) 0.0532(14) Uani 1 1 d . . . . .
H00M H 1.125068 0.746460 0.995300 0.064 Uiso 1 1 calc R . . . .
C00N C 0.9888(6) 0.7754(6) 0.4824(3) 0.0543(14) Uani 1 1 d . . . . .
H00N H 1.027428 0.874747 0.509818 0.065 Uiso 1 1 calc R . . . .
C00O C 0.7765(6) 0.5313(6) 0.4461(3) 0.0531(14) Uani 1 1 d . . . . .
H00O H 0.672219 0.464873 0.448962 0.064 Uiso 1 1 calc R . . . .
C00P C 0.7153(6) 0.4995(6) 0.8831(3) 0.0507(13) Uani 1 1 d . . . . .
C00Q C 0.3744(6) 0.9191(6) 0.7776(3) 0.0527(14) Uani 1 1 d . . . . .
H00Q H 0.342718 0.924282 0.831163 0.063 Uiso 1 1 calc R . . . .
C00R C 0.1367(6) 0.2447(6) 0.7197(3) 0.0531(14) Uani 1 1 d . . . . .
H00R H 0.082622 0.156711 0.680277 0.064 Uiso 1 1 calc R . . . .
C00S C 0.8786(7) 0.4850(6) 0.4032(3) 0.0549(14) Uani 1 1 d . . . . .
H00S H 0.841276 0.385225 0.376844 0.066 Uiso 1 1 calc R . . . .
C00T C 1.3161(6) 1.0927(7) 0.9944(3) 0.0578(15) Uani 1 1 d . . . . .
H00T H 1.408774 1.175942 1.017746 0.069 Uiso 1 1 calc R . . . .
C00U C 1.0315(7) 0.5784(7) 0.3977(3) 0.0592(15) Uani 1 1 d . . . . .
C00V C 1.0875(6) 0.7241(7) 0.4392(3) 0.0596(15) Uani 1 1 d . . . . .
H00V H 1.193248 0.788955 0.438266 0.071 Uiso 1 1 calc R . . . .
C00W C 1.2128(6) 1.1029(6) 0.9382(3) 0.0529(14) Uani 1 1 d . . . . .
H00W H 1.236551 1.193472 0.923207 0.064 Uiso 1 1 calc R . . . .
C00X C 0.3008(7) 0.4984(6) 0.8361(3) 0.0652(16) Uani 1 1 d . . . . .
H00X H 0.356174 0.583246 0.877360 0.078 Uiso 1 1 calc R . . . .
C00Y C 0.0624(6) 0.2844(6) 0.7828(4) 0.0561(14) Uani 1 1 d . . . . .
C00Z C 1.2811(6) 0.9603(7) 1.0150(3) 0.0626(15) Uani 1 1 d . . . . .
H00Z H 1.350345 0.953118 1.053062 0.075 Uiso 1 1 calc R . . . .
C010 C 0.4697(6) 0.9021(6) 0.6167(3) 0.0572(15) Uani 1 1 d . . . . .
H010 H 0.501552 0.895848 0.563148 0.069 Uiso 1 1 calc R . . . .
C011 C 0.3776(7) 0.9743(7) 0.6412(3) 0.0712(18) Uani 1 1 d . . . . .
H011 H 0.347048 1.019398 0.604496 0.085 Uiso 1 1 calc R . . . .
C012 C 0.1438(8) 0.4122(7) 0.8419(4) 0.0757(18) Uani 1 1 d . . . . .
H012 H 0.092900 0.440116 0.885748 0.091 Uiso 1 1 calc R . . . .
C013 C 0.3296(7) 0.9803(7) 0.7210(4) 0.0761(19) Uani 1 1 d . . . . .
H013 H 0.264541 1.027844 0.736391 0.091 Uiso 1 1 calc R . . . .
C014 C 1.1394(8) 0.5294(8) 0.3459(4) 0.101(2) Uani 1 1 d . . . . .
H01A H 1.098339 0.422785 0.335377 0.152 Uiso 1 1 calc GR . . . .
H01B H 1.243383 0.573374 0.375184 0.152 Uiso 1 1 calc GR . . . .
H01C H 1.145305 0.560795 0.293885 0.152 Uiso 1 1 calc GR . . . .
C015 C 0.6329(7) 0.3515(6) 0.8998(4) 0.0829(19) Uani 1 1 d . . . . .
H01D H 0.702369 0.332610 0.934498 0.124 Uiso 1 1 calc GR . . . .
H01E H 0.600899 0.278983 0.848204 0.124 Uiso 1 1 calc GR . . . .
H01F H 0.540946 0.344781 0.927719 0.124 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S01 O005 1.428(4) . ?
S01 O006 1.409(4) . ?
S01 N008 1.650(4) . ?
S01 C00E 1.726(5) . ?
Cl02 C00Y 1.705(6) . ?
O003 C00D 1.441(5) . ?
O003 C00K 1.344(5) . ?
O004 C00D 1.405(5) . ?
O004 C00F 1.376(5) . ?
N007 N009 1.384(5) . ?
N007 C00H 1.402(6) . ?
N007 C00K 1.324(5) . ?
N008 C00A 1.264(5) . ?
N009 C00P 1.339(6) . ?
C00A C00D 1.515(6) . ?
C00A C00L 1.452(6) . ?
C00B H00B 0.9800 . ?
C00B C00C 1.493(6) . ?
C00B C00D 1.560(6) . ?
C00B C00G 1.501(6) . ?
C00C C00K 1.313(6) . ?
C00C C00P 1.400(6) . ?
C00E C00N 1.365(7) . ?
C00E C00O 1.384(7) . ?
C00F C00L 1.356(6) . ?
C00F C00Q 1.349(6) . ?
C00G C00J 1.358(6) . ?
C00G C00X 1.373(6) . ?
C00H C00I 1.372(7) . ?
C00H C00M 1.360(6) . ?
C00I H00I 0.9300 . ?
C00I C00W 1.365(6) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.386(7) . ?
C00L C010 1.389(6) . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.359(7) . ?
C00N H00N 0.9300 . ?
C00N C00V 1.376(7) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.372(6) . ?
C00P C015 1.450(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C013 1.361(7) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.344(7) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.357(7) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.378(7) . ?
C00T C00Z 1.350(8) . ?
C00U C00V 1.370(7) . ?
C00U C014 1.502(7) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C012 1.370(7) . ?
C00Y C012 1.371(8) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C011 1.362(6) . ?
C011 H011 0.9300 . ?
C011 C013 1.388(7) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?

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
O005 S01 N008 108.9(2) . . ?
O005 S01 C00E 109.2(2) . . ?
O006 S01 O005 118.0(2) . . ?
O006 S01 N008 108.7(2) . . ?
O006 S01 C00E 108.1(2) . . ?
N008 S01 C00E 102.8(2) . . ?
C00K O003 C00D 105.0(3) . . ?
C00F O004 C00D 107.5(3) . . ?
N009 N007 C00H 120.0(4) . . ?
C00K N007 N009 107.6(4) . . ?
C00K N007 C00H 132.3(4) . . ?
C00A N008 S01 120.5(3) . . ?
C00P N009 N007 106.3(4) . . ?
N008 C00A C00D 116.7(4) . . ?
N008 C00A C00L 138.3(4) . . ?
C00L C00A C00D 104.9(4) . . ?
C00C C00B H00B 107.1 . . ?
C00C C00B C00D 99.4(4) . . ?
C00C C00B C00G 117.5(4) . . ?
C00D C00B H00B 107.1 . . ?
C00G C00B H00B 107.1 . . ?
C00G C00B C00D 117.8(4) . . ?
C00K C00C C00B 108.5(4) . . ?
C00K C00C C00P 105.5(4) . . ?
C00P C00C C00B 145.7(5) . . ?
O003 C00D C00A 107.4(3) . . ?
O003 C00D C00B 106.5(3) . . ?
O004 C00D O003 106.4(3) . . ?
O004 C00D C00A 106.6(3) . . ?
O004 C00D C00B 111.1(3) . . ?
C00A C00D C00B 118.2(4) . . ?
C00N C00E S01 119.6(4) . . ?
C00N C00E C00O 120.5(4) . . ?
C00O C00E S01 119.5(4) . . ?
C00L C00F O004 114.0(4) . . ?
C00Q C00F O004 121.8(4) . . ?
C00Q C00F C00L 124.2(4) . . ?
C00J C00G C00B 118.4(4) . . ?
C00J C00G C00X 117.1(5) . . ?
C00X C00G C00B 124.5(5) . . ?
C00I C00H N007 118.9(4) . . ?
C00M C00H N007 120.2(5) . . ?
C00M C00H C00I 120.9(5) . . ?
C00H C00I H00I 120.6 . . ?
C00W C00I C00H 118.7(5) . . ?
C00W C00I H00I 120.6 . . ?
C00G C00J H00J 119.0 . . ?
C00G C00J C00R 122.0(5) . . ?
C00R C00J H00J 119.0 . . ?
N007 C00K O003 131.5(5) . . ?
C00C C00K O003 116.8(4) . . ?
C00C C00K N007 111.7(4) . . ?
C00F C00L C00A 106.9(4) . . ?
C00F C00L C010 119.2(4) . . ?
C010 C00L C00A 133.9(4) . . ?
C00H C00M H00M 120.3 . . ?
C00Z C00M C00H 119.3(5) . . ?
C00Z C00M H00M 120.3 . . ?
C00E C00N H00N 120.0 . . ?
C00E C00N C00V 119.9(5) . . ?
C00V C00N H00N 120.0 . . ?
C00E C00O H00O 121.1 . . ?
C00S C00O C00E 117.7(5) . . ?
C00S C00O H00O 121.1 . . ?
N009 C00P C00C 108.9(4) . . ?
N009 C00P C015 120.9(5) . . ?
C00C C00P C015 130.2(5) . . ?
C00F C00Q H00Q 121.9 . . ?
C00F C00Q C013 116.2(5) . . ?
C013 C00Q H00Q 121.9 . . ?
C00J C00R H00R 120.2 . . ?
C00Y C00R C00J 119.6(5) . . ?
C00Y C00R H00R 120.2 . . ?
C00O C00S H00S 118.5 . . ?
C00U C00S C00O 122.9(5) . . ?
C00U C00S H00S 118.5 . . ?
C00W C00T H00T 120.4 . . ?
C00Z C00T H00T 120.4 . . ?
C00Z C00T C00W 119.1(5) . . ?
C00S C00U C00V 118.3(5) . . ?
C00S C00U C014 122.6(6) . . ?
C00V C00U C014 119.1(6) . . ?
C00N C00V H00V 119.7 . . ?
C00U C00V C00N 120.6(5) . . ?
C00U C00V H00V 119.7 . . ?
C00I C00W C00T 120.6(5) . . ?
C00I C00W H00W 119.7 . . ?
C00T C00W H00W 119.7 . . ?
C00G C00X H00X 119.1 . . ?
C012 C00X C00G 121.8(5) . . ?
C012 C00X H00X 119.1 . . ?
C00R C00Y Cl02 120.2(5) . . ?
C00R C00Y C012 119.9(5) . . ?
C012 C00Y Cl02 119.9(5) . . ?
C00M C00Z H00Z 119.4 . . ?
C00T C00Z C00M 121.3(5) . . ?
C00T C00Z H00Z 119.4 . . ?
C00L C010 H010 120.8 . . ?
C011 C010 C00L 118.3(5) . . ?
C011 C010 H010 120.8 . . ?
C010 C011 H011 120.1 . . ?
C010 C011 C013 119.9(5) . . ?
C013 C011 H011 120.1 . . ?
C00X C012 C00Y 119.5(5) . . ?
C00X C012 H012 120.2 . . ?
C00Y C012 H012 120.2 . . ?
C00Q C013 C011 122.2(5) . . ?
C00Q C013 H013 118.9 . . ?
C011 C013 H013 118.9 . . ?
C00U C014 H01A 109.5 . . ?
C00U C014 H01B 109.5 . . ?
C00U C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00P C015 H01D 109.5 . . ?
C00P C015 H01E 109.5 . . ?
C00P C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive
