# 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 
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data_20181206-yanhailong-jsq-dj-2
_database_code_depnum_ccdc_archive 'CCDC 1923394'
loop_
_audit_author_name
_audit_author_address
'shiqi jia'
;Chongqing University
China
;
_audit_update_record             
;
2019-06-17 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_audit_creation_date             2018-12-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.06.06 svn.r3414 for OlexSys, GUI svn.r5353)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 Cl F O3'
_chemical_formula_sum            'C27 H20 Cl F O3'
_chemical_formula_weight         446.88
_chemical_absolute_configuration ad
_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'
F F 0.0171 0.0103 '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'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.4631(3)
_cell_length_b                   12.5987(3)
_cell_length_c                   15.6878(4)
_cell_angle_alpha                97.484(2)
_cell_angle_beta                 106.179(2)
_cell_angle_gamma                105.721(2)
_cell_volume                     2220.12(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12892
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.4710
_cell_measurement_theta_min      3.6610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35999
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.6296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                11882
_reflns_number_total             17912
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.460
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 4265 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         17912
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.057
_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)+(0.0783P)²+0.7967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1835
_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. Restrained distances
 O02M-C0AA
 1.6 with sigma of 0.02
 C7-C4 = C4-C5
 1.47 with sigma of 0.02
 C0AA-C03D
 3.1 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O02M \\sim C0AA: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C00V(H00V), C00X(H00X), C010(H010),
 C011(H011), C012(H012), C019(H019), C01E(H01E), C01G(H01G), C01H(H01H),
 C01K(H01K), C01N(H01N), C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T),
 C01W(H01W), C01X(H01X), C020(H020), C021(H021), C028(H028), C029(H029),
 C02A(H02J), C02C(H02Z), C02H(H02V), C02P(H02P), C02Q(H02), C02R(H02R),
 C02W(H0AA), C02X(H02X), C02Z(H1AA), C030(H030), C035(H035), C036(H036),
 C038(H038), C03B(H03L), C03E(H03G), C03F(H03H), C03J(H03P), C4(H4), C5(H5),
 C7(H7)
4.b Idealised Me refined as rotating group:
 C023(H02A,H02B,H02C), C02G(H02S,H02T,H02U), C02I(H02K,H02L,H02M), C02J(H02W,
 H02Y,H), C02K(H02D,H02E,H02F), C02U(H02G,H02H,H02I), C02Y(H02N,H02O,H02Q),
 C033(H03I,H03J,H03K), C039(H03D,H03E,H03F), C03A(H03A,H03B,H03C), C03I(H03M,
 H03N,H03O), C0AA(H0AB,H0AC,H0AD)
;
_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
Cl01 Cl 0.52338(16) 1.41752(19) 1.01289(19) 0.1203(9) Uani 1 1 d . . . . .
Cl02 Cl 0.4952(2) 0.8266(2) 0.75377(16) 0.1091(7) Uani 1 1 d . . . . .
Cl03 Cl 0.5563(2) 0.7292(2) 0.45339(19) 0.1121(8) Uani 1 1 d . . . . .
Cl04 Cl -0.3463(3) -0.6186(3) -0.2594(2) 0.1425(10) Uani 1 1 d . . . . .
F005 F 0.5738(3) 1.0815(3) 0.8458(3) 0.0970(14) Uani 1 1 d . . . . .
O006 O -0.0791(3) 0.9078(3) 0.5090(3) 0.0696(11) Uani 1 1 d . . . . .
O007 O -0.0309(5) 0.6745(4) 0.5825(3) 0.0802(12) Uani 1 1 d . . . . .
O008 O 0.8044(4) 0.9212(4) 0.7433(4) 0.0879(15) Uani 1 1 d . . . . .
O009 O 1.1358(4) 1.3809(4) 1.1564(3) 0.0711(11) Uani 1 1 d . . . . .
O00A O 1.1449(3) 1.2310(3) 0.9356(3) 0.0612(10) Uani 1 1 d . . . . .
F00B F 0.4993(3) 1.0611(4) 0.6231(4) 0.1115(16) Uani 1 1 d . . . . .
O00C O -0.0360(6) 0.4099(6) 0.3174(4) 0.1101(19) Uani 1 1 d . . . . .
C00D C 0.9547(4) 1.2377(4) 0.9227(3) 0.0421(11) Uani 1 1 d . . . . .
C00E C 1.1834(4) 1.4784(4) 0.9570(3) 0.0457(11) Uani 1 1 d . . . . .
O00F O -0.0026(6) 0.1686(4) 0.3810(3) 0.0945(16) Uani 1 1 d . . . . .
O00G O 0.1812(5) -0.1023(4) -0.1499(3) 0.0856(13) Uani 1 1 d . . . . .
C00H C 0.0378(5) 0.9644(5) 0.5471(4) 0.0538(13) Uani 1 1 d . . . . .
C00I C 0.7528(4) 1.2357(4) 0.9169(3) 0.0464(11) Uani 1 1 d . . . . .
F00J F 0.5427(4) 0.5023(5) 0.5683(4) 0.1161(16) Uani 1 1 d . . . . .
O00K O 0.2300(4) 1.2358(4) 0.6803(3) 0.0822(13) Uani 1 1 d . . . . .
C00L C -0.0541(5) 0.7198(4) 0.4407(4) 0.0526(13) Uani 1 1 d . . . . .
C00M C 0.5621(5) 1.2394(5) 0.9276(4) 0.0697(17) Uani 1 1 d . . . . .
H00M H 0.4822 1.2015 0.9146 0.084 Uiso 1 1 calc R . . . .
C00N C 0.9257(4) 1.4018(4) 0.9994(3) 0.0487(12) Uani 1 1 d . . . . .
H00N H 0.9562 1.4762 1.0328 0.058 Uiso 1 1 calc R . . . .
C00O C 0.0809(5) 1.0719(5) 0.5983(4) 0.0612(14) Uani 1 1 d . . . . .
H00O H 0.0295 1.1077 0.6117 0.073 Uiso 1 1 calc R . . . .
C00P C 0.2385(5) 0.9666(4) 0.5612(3) 0.0510(13) Uani 1 1 d . . . . .
C00Q C 1.0013(4) 1.3519(4) 0.9788(3) 0.0426(11) Uani 1 1 d . . . . .
C00R C 1.3005(5) 1.5551(5) 0.9946(4) 0.0561(13) Uani 1 1 d . . . . .
C00S C 1.1287(4) 1.4226(4) 1.0141(3) 0.0437(11) Uani 1 1 d . . . . .
C00T C 1.0264(4) 1.1783(4) 0.8974(4) 0.0474(12) Uani 1 1 d . . . . .
C00U C 0.6303(5) 1.1873(5) 0.8968(4) 0.0593(14) Uani 1 1 d . . . . .
C00V C 0.2798(5) 1.0786(5) 0.6131(4) 0.0617(15) Uani 1 1 d . . . . .
H00V H 0.3603 1.1183 0.6354 0.074 Uiso 1 1 calc R . . . .
C00W C 0.2738(5) 0.8019(5) 0.4827(4) 0.0543(13) Uani 1 1 d . . . . .
C00X C -0.0517(6) 0.2917(5) 0.5935(4) 0.0658(15) Uani 1 1 d . . . . .
H00X H 0.0303 0.3152 0.6161 0.079 Uiso 1 1 calc R . . . .
C00Y C 0.0735(5) 0.7918(4) 0.4757(4) 0.0499(12) Uani 1 1 d . . . . .
C00Z C -0.1229(6) 0.7106(5) 0.3499(4) 0.0677(16) Uani 1 1 d . . . . .
C010 C 0.1489(5) 0.7430(5) 0.4540(4) 0.0575(14) Uani 1 1 d . . . . .
H010 H 0.1194 0.6693 0.4195 0.069 Uiso 1 1 calc R . . . .
C011 C 0.9814(5) 1.0732(4) 0.8397(4) 0.0532(13) Uani 1 1 d . . . . .
H011 H 1.0312 1.0363 0.8247 0.064 Uiso 1 1 calc R . . . .
C012 C 1.3599(5) 1.5708(5) 1.0876(4) 0.0637(15) Uani 1 1 d . . . . .
H012 H 1.4365 1.6209 1.1130 0.076 Uiso 1 1 calc R . . . .
C013 C 0.0883(5) 0.3892(5) 0.4827(4) 0.0607(14) Uani 1 1 d . . . . .
C014 C 0.8030(4) 1.3470(4) 0.9732(3) 0.0468(12) Uani 1 1 d . . . . .
C015 C 1.1923(4) 1.4402(4) 1.1050(4) 0.0498(12) Uani 1 1 d . . . . .
C016 C -0.0441(6) 0.3496(5) 0.4494(4) 0.0650(15) Uani 1 1 d . . . . .
C017 C 0.8592(5) 1.0236(5) 0.8043(4) 0.0576(14) Uani 1 1 d . . . . .
C018 C 0.8290(4) 1.1818(4) 0.8881(3) 0.0454(11) Uani 1 1 d . . . . .
C019 C 0.1415(5) 0.4927(5) 0.5392(4) 0.0601(14) Uani 1 1 d . . . . .
H019 H 0.0944 0.5327 0.5546 0.072 Uiso 1 1 calc R . . . .
C01A C -0.1088(6) 0.3033(5) 0.5061(4) 0.0639(15) Uani 1 1 d . . . . .
C01B C 0.3183(5) 0.9104(5) 0.5379(4) 0.0560(14) Uani 1 1 d . . . . .
C01C C 0.6125(5) 1.3500(6) 0.9787(5) 0.0696(17) Uani 1 1 d . . . . .
C01D C 0.2014(6) 1.1280(5) 0.6304(4) 0.0628(15) Uani 1 1 d . . . . .
C01E C 0.3159(6) 0.6488(6) 0.6383(4) 0.0689(16) Uani 1 1 d . . . . .
H01E H 0.2654 0.6847 0.6536 0.083 Uiso 1 1 calc R . . . .
O01F O 0.1993(9) 0.0454(6) 0.0785(5) 0.130(3) Uani 1 1 d . . . . .
C01G C 1.1253(5) 1.4620(5) 0.8630(4) 0.0585(13) Uani 1 1 d . . . . .
H01G H 1.0480 1.4135 0.8370 0.070 Uiso 1 1 calc R . . . .
C01H C 0.7318(5) 1.4032(5) 1.0027(4) 0.0598(14) Uani 1 1 d . . . . .
H01H H 0.7657 1.4764 1.0384 0.072 Uiso 1 1 calc R . . . .
C01I C 0.1162(7) 0.2158(6) 0.4080(5) 0.0737(17) Uani 1 1 d . . . . .
C01J C -0.1044(7) 0.3631(6) 0.3661(5) 0.0777(18) Uani 1 1 d . . . . .
C01K C -0.2952(7) 0.2186(6) 0.5301(7) 0.094(2) Uani 1 1 d . . . . .
H01K H -0.3772 0.1941 0.5087 0.112 Uiso 1 1 calc R . . . .
C01L C 0.1158(5) 0.9058(4) 0.5276(3) 0.0493(12) Uani 1 1 d . . . . .
C01M C 0.3413(6) 0.4873(5) 0.5519(4) 0.0656(16) Uani 1 1 d . . . . .
C01N C 0.3473(6) 0.7455(6) 0.4560(5) 0.0688(16) Uani 1 1 d . . . . .
H01N H 0.3147 0.6728 0.4194 0.083 Uiso 1 1 calc R . . . .
C01O C -0.1033(6) 0.6593(5) 0.4958(5) 0.0663(16) Uani 1 1 d . . . . .
C01P C 1.3089(5) 1.5152(5) 1.1414(4) 0.0651(15) Uani 1 1 d . . . . .
H01P H 1.3508 1.5264 1.2028 0.078 Uiso 1 1 calc R . . . .
C01Q C -0.1163(7) 0.2458(5) 0.6460(5) 0.0781(18) Uani 1 1 d . . . . .
H01Q H -0.0770 0.2397 0.7040 0.094 Uiso 1 1 calc R . . . .
C01R C 0.4427(6) 0.9579(6) 0.5659(5) 0.0743(18) Uani 1 1 d . . . . .
C01S C -0.0759(8) 0.7678(6) 0.2904(5) 0.084(2) Uani 1 1 d . . . . .
H01S H 0.0026 0.8134 0.3097 0.101 Uiso 1 1 calc R . . . .
C01T C 1.1812(7) 1.5166(6) 0.8087(5) 0.0788(18) Uani 1 1 d . . . . .
H01T H 1.1422 1.5036 0.7465 0.095 Uiso 1 1 calc R . . . .
C01U C 0.2669(6) 0.5433(5) 0.5761(4) 0.0632(15) Uani 1 1 d . . . . .
F01V F -0.3580(6) -0.2735(7) -0.0687(5) 0.173(3) Uani 1 1 d . . . . .
C01W C 0.1888(8) 0.1550(6) 0.3844(4) 0.083(2) Uani 1 1 d . . . . .
H01W H 0.1568 0.0815 0.3493 0.099 Uiso 1 1 calc R . . . .
C01X C 0.7863(5) 1.0754(4) 0.8276(4) 0.0541(13) Uani 1 1 d . . . . .
H01X H 0.7052 1.0395 0.8028 0.065 Uiso 1 1 calc R . . . .
O01Y O 0.3842(7) 0.1570(6) 0.3923(5) 0.142(3) Uani 1 1 d . . . . .
C01Z C 0.2867(6) 0.3754(6) 0.4916(4) 0.0686(16) Uani 1 1 d . . . . .
C020 C 1.3547(6) 1.6111(5) 0.9382(6) 0.0778(19) Uani 1 1 d . . . . .
H020 H 1.4310 1.6619 0.9629 0.093 Uiso 1 1 calc R . . . .
C021 C -0.2403(7) 0.2080(6) 0.6134(6) 0.089(2) Uani 1 1 d . . . . .
H021 H -0.2833 0.1763 0.6489 0.107 Uiso 1 1 calc R . . . .
C022 C -0.2336(7) 0.2657(6) 0.4728(5) 0.0815(19) Uani 1 1 d . . . . .
C023 C 0.8753(7) 0.8554(5) 0.7258(5) 0.085(2) Uani 1 1 d . . . . .
H02A H 0.8260 0.7855 0.6835 0.128 Uiso 1 1 calc GR . . . .
H02B H 0.9169 0.8399 0.7817 0.128 Uiso 1 1 calc GR . . . .
H02C H 0.9311 0.8964 0.7004 0.128 Uiso 1 1 calc GR . . . .
C024 C 0.4652(7) 0.7983(7) 0.4843(5) 0.080(2) Uani 1 1 d . . . . .
C025 C -0.1043(11) -0.1555(10) -0.0166(7) 0.111(4) Uani 1 1 d . . . . .
C026 C -0.2453(6) 0.6392(6) 0.3174(6) 0.086(2) Uani 1 1 d . . . . .
C027 C 0.4641(6) 0.5475(7) 0.5928(6) 0.082(2) Uani 1 1 d . . . . .
C028 C -0.2276(8) 0.3254(7) 0.3334(5) 0.093(2) Uani 1 1 d . . . . .
H028 H -0.2675 0.3329 0.2760 0.112 Uiso 1 1 calc R . . . .
C029 C 0.5168(6) 0.9050(7) 0.5413(6) 0.087(2) Uani 1 1 d . . . . .
H029 H 0.5982 0.9398 0.5622 0.105 Uiso 1 1 calc R . . . .
C02A C -0.2897(7) 0.2776(7) 0.3859(6) 0.095(2) Uani 1 1 d . . . . .
H02J H -0.3717 0.2523 0.3630 0.114 Uiso 1 1 calc R . . . .
C02B C 0.1625(6) 0.3256(5) 0.4600(4) 0.0626(15) Uani 1 1 d . . . . .
C02C C 0.0250(7) -0.2816(6) -0.0752(5) 0.081(2) Uani 1 1 d . . . . .
H02Z H 0.0673 -0.3245 -0.0948 0.098 Uiso 1 1 calc R . . . .
C02D C 0.4365(7) 0.7010(6) 0.6776(5) 0.082(2) Uani 1 1 d . . . . .
C02E C -0.1649(9) -0.2685(9) -0.0714(6) 0.098(3) Uani 1 1 d . . . . .
C02F C 0.0217(10) -0.1094(7) 0.0074(5) 0.094(3) Uani 1 1 d . . . . .
C02G C -0.1588(6) 0.9687(6) 0.5156(6) 0.091(2) Uani 1 1 d . . . . .
H02S H -0.2382 0.9210 0.4823 0.137 Uiso 1 1 calc GR . . . .
H02T H -0.1405 1.0343 0.4906 0.137 Uiso 1 1 calc GR . . . .
H02U H -0.1512 0.9917 0.5784 0.137 Uiso 1 1 calc GR . . . .
C02H C -0.1497(11) 0.7545(8) 0.2019(6) 0.118(3) Uani 1 1 d . . . . .
H02V H -0.1189 0.7925 0.1627 0.142 Uiso 1 1 calc R . . . .
C02I C -0.0870(10) 0.4477(8) 0.2400(6) 0.113(3) Uani 1 1 d . . . . .
H02K H -0.1406 0.3838 0.1927 0.170 Uiso 1 1 calc GR . . . .
H02L H -0.0261 0.4885 0.2190 0.170 Uiso 1 1 calc GR . . . .
H02M H -0.1292 0.4964 0.2556 0.170 Uiso 1 1 calc GR . . . .
C02J C -0.0737(9) 0.6041(7) 0.6383(7) 0.106(3) Uani 1 1 d . . . . .
H02W H -0.0767 0.5281 0.6168 0.159 Uiso 1 1 calc GR . . . .
H02Y H -0.1514 0.6051 0.6353 0.159 Uiso 1 1 calc GR . . . .
H H -0.0217 0.6319 0.7001 0.159 Uiso 1 1 calc GR . . . .
C02K C 1.1960(8) 1.4023(8) 1.2519(5) 0.095(2) Uani 1 1 d . . . . .
H02D H 1.2715 1.3915 1.2618 0.142 Uiso 1 1 calc GR . . . .
H02E H 1.1500 1.3511 1.2784 0.142 Uiso 1 1 calc GR . . . .
H02F H 1.2069 1.4788 1.2796 0.142 Uiso 1 1 calc GR . . . .
C02L C -0.1007(8) -0.3322(7) -0.1027(6) 0.087(2) Uani 1 1 d . . . . .
O02M O -0.2043(9) 0.0662(7) 0.0827(6) 0.164(3) Uani 1 1 d D U . . .
C02N C 0.0859(8) -0.1785(6) -0.0241(5) 0.080(2) Uani 1 1 d . . . . .
C02O C 0.3063(7) 0.2094(7) 0.4154(5) 0.085(2) Uani 1 1 d . . . . .
C02P C 0.3572(7) 0.3136(7) 0.4662(5) 0.086(2) Uani 1 1 d . . . . .
H02P H 0.4388 0.3462 0.4851 0.103 Uiso 1 1 calc R . . . .
C02Q C -0.1576(8) -0.4400(8) -0.1607(6) 0.093(2) Uani 1 1 d . . . . .
H02 H -0.1134 -0.4799 -0.1811 0.112 Uiso 1 1 calc R . . . .
C02R C 1.2954(8) 1.5909(7) 0.8471(6) 0.095(2) Uani 1 1 d . . . . .
H02R H 1.3324 1.6277 0.8102 0.115 Uiso 1 1 calc R . . . .
C02S C 0.2608(7) -0.1066(6) -0.0708(5) 0.0775(18) Uani 1 1 d . . . . .
C02T C -0.2884(12) -0.3249(13) -0.0996(9) 0.126(4) Uani 1 1 d . . . . .
C02U C 1.2233(6) 1.1910(7) 0.9008(6) 0.089(2) Uani 1 1 d . . . . .
H02G H 1.2008 1.1858 0.8363 0.133 Uiso 1 1 calc GR . . . .
H02H H 1.2201 1.1177 0.9129 0.133 Uiso 1 1 calc GR . . . .
H02I H 1.3022 1.2424 0.9296 0.133 Uiso 1 1 calc GR . . . .
C02V C 0.4167(13) -0.1155(9) 0.0917(8) 0.124(4) Uani 1 1 d . . . . .
C02W C 0.0179(14) 0.0683(10) 0.0889(7) 0.130(5) Uani 1 1 d . . . . .
H0AA H 0.0559 0.1414 0.1245 0.156 Uiso 1 1 calc R . . . .
C02X C 0.5102(7) 0.6487(7) 0.6521(5) 0.087(2) Uani 1 1 d . . . . .
H02X H 0.5916 0.6831 0.6758 0.104 Uiso 1 1 calc R . . . .
C02Y C -0.0626(10) 0.0554(7) 0.3293(6) 0.116(3) Uani 1 1 d . . . . .
H02N H -0.0497 0.0482 0.2716 0.174 Uiso 1 1 calc GR . . . .
H02O H -0.1456 0.0374 0.3197 0.174 Uiso 1 1 calc GR . . . .
H02Q H -0.0329 0.0043 0.3619 0.174 Uiso 1 1 calc GR . . . .
C02Z C 0.3812(8) -0.0738(7) -0.0566(7) 0.102(2) Uani 1 1 d . . . . .
H1AA H 0.4094 -0.0505 -0.1024 0.122 Uiso 1 1 calc R . . . .
C030 C -0.2237(7) 0.5898(6) 0.4615(7) 0.090(2) Uani 1 1 d . . . . .
H030 H -0.2564 0.5491 0.4986 0.109 Uiso 1 1 calc R . . . .
C031 C 0.2170(8) -0.1403(6) -0.0048(5) 0.079(2) Uani 1 1 d . . . . .
C032 C 0.0814(14) 0.0040(9) 0.0589(7) 0.119(4) Uani 1 1 d . . . . .
C033 C 0.2123(9) -0.1023(9) -0.2284(6) 0.114(3) Uani 1 1 d . . . . .
H03I H 0.1422 -0.1257 -0.2807 0.171 Uiso 1 1 calc GR . . . .
H03J H 0.2561 -0.1537 -0.2323 0.171 Uiso 1 1 calc GR . . . .
H03K H 0.2600 -0.0275 -0.2264 0.171 Uiso 1 1 calc GR . . . .
C034 C -0.2785(10) -0.4869(10) -0.1876(7) 0.118(3) Uani 1 1 d . . . . .
C035 C -0.3414(11) -0.4290(14) -0.1546(10) 0.136(4) Uani 1 1 d . . . . .
H035 H -0.4227 -0.4619 -0.1703 0.163 Uiso 1 1 calc R . . . .
C036 C 0.4583(11) -0.0755(9) 0.0234(10) 0.136(4) Uani 1 1 d . . . . .
H036 H 0.5390 -0.0501 0.0331 0.164 Uiso 1 1 calc R . . . .
C038 C -0.2900(7) 0.5824(7) 0.3767(8) 0.107(3) Uani 1 1 d . . . . .
H038 H -0.3690 0.5378 0.3564 0.128 Uiso 1 1 calc R . . . .
C039 C 0.3492(7) 1.3013(6) 0.7151(5) 0.090(2) Uani 1 1 d . . . . .
H03D H 0.3812 1.3065 0.6662 0.136 Uiso 1 1 calc GR . . . .
H03E H 0.3915 1.2667 0.7579 0.136 Uiso 1 1 calc GR . . . .
H03F H 0.3569 1.3758 0.7451 0.136 Uiso 1 1 calc GR . . . .
C03A C 0.3389(12) 0.0441(9) 0.3448(7) 0.146(5) Uani 1 1 d . . . . .
H03A H 0.2663 0.0325 0.2971 0.219 Uiso 1 1 calc GR . . . .
H03B H 0.3244 -0.0040 0.3859 0.219 Uiso 1 1 calc GR . . . .
H03C H 0.3948 0.0263 0.3188 0.219 Uiso 1 1 calc GR . . . .
C03B C -0.1613(12) -0.0836(11) 0.0162(7) 0.134(5) Uani 1 1 d . . . . .
H03L H -0.2426 -0.1104 0.0036 0.160 Uiso 1 1 calc R . . . .
C03C C 0.2962(12) -0.1476(8) 0.0779(6) 0.110(3) Uani 1 1 d . . . . .
C03D C -0.1013(19) 0.0205(14) 0.0644(9) 0.161(7) Uani 1 1 d D . . . .
C03E C -0.2651(14) 0.6882(13) 0.1707(8) 0.156(6) Uani 1 1 d . . . . .
H03G H -0.3121 0.6818 0.1114 0.188 Uiso 1 1 calc R . . . .
C03F C -0.3105(10) 0.6316(11) 0.2271(9) 0.138(4) Uani 1 1 d . . . . .
H03H H -0.3890 0.5855 0.2047 0.165 Uiso 1 1 calc R . . . .
C03I C 0.2640(14) 0.1563(9) 0.1306(7) 0.159(5) Uani 1 1 d . . . . .
H03M H 0.2263 0.2082 0.1067 0.238 Uiso 1 1 calc GR . . . .
H03N H 0.3428 0.1765 0.1278 0.238 Uiso 1 1 calc GR . . . .
H03O H 0.2671 0.1595 0.1928 0.238 Uiso 1 1 calc GR . . . .
C03J C 0.2516(13) -0.1908(8) 0.1457(6) 0.137(5) Uani 1 1 d . . . . .
H03P H 0.1709 -0.2150 0.1362 0.164 Uiso 1 1 calc R . . . .
C0AA C -0.1296(12) 0.1589(11) 0.1271(7) 0.187(8) Uani 1 1 d D U . . .
H0AB H -0.1000 0.1998 0.0865 0.281 Uiso 1 1 calc GR . . . .
H0AC H -0.0656 0.1463 0.1707 0.281 Uiso 1 1 calc GR . . . .
H0AD H -0.1656 0.2020 0.1583 0.281 Uiso 1 1 calc GR . . . .
C4 C 0.451(2) -0.1617(16) 0.2397(12) 0.232(15) Uani 1 1 d D . . . .
H4 H 0.5029 -0.1672 0.2933 0.279 Uiso 1 1 calc R . . . .
C5 C 0.4944(16) -0.1197(12) 0.1746(11) 0.203(9) Uani 1 1 d D . . . .
H5 H 0.5754 -0.0940 0.1857 0.244 Uiso 1 1 calc R . . . .
C7 C 0.330(2) -0.1959(13) 0.2252(9) 0.203(10) Uani 1 1 d D . . . .
H7 H 0.3024 -0.2226 0.2700 0.243 Uiso 1 1 calc R . . . .


_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
Cl01 C01C 1.724(6) . ?
Cl02 C02D 1.691(8) . ?
Cl03 C024 1.737(7) . ?
Cl04 C034 1.720(13) . ?
F005 C00U 1.346(6) . ?
O006 C00H 1.353(7) . ?
O006 C02G 1.427(7) . ?
O007 C01O 1.363(8) . ?
O007 C02J 1.429(8) . ?
O008 C017 1.372(7) . ?
O008 C023 1.421(8) . ?
O009 C015 1.376(6) . ?
O009 C02K 1.427(8) . ?
O00A C00T 1.361(6) . ?
O00A C02U 1.414(7) . ?
F00B C01R 1.356(8) . ?
O00C C01J 1.367(9) . ?
O00C C02I 1.410(9) . ?
C00D C00Q 1.453(7) . ?
C00D C00T 1.414(7) . ?
C00D C018 1.440(7) . ?
C00E C00R 1.421(7) . ?
C00E C00S 1.417(7) . ?
C00E C01G 1.409(7) . ?
O00F C01I 1.354(9) . ?
O00F C02Y 1.426(9) . ?
O00G C02S 1.375(8) . ?
O00G C033 1.390(9) . ?
C00H C00O 1.360(8) . ?
C00H C01L 1.442(7) . ?
C00I C00U 1.407(7) . ?
C00I C014 1.426(7) . ?
C00I C018 1.441(7) . ?
F00J C027 1.374(8) . ?
O00K C01D 1.375(7) . ?
O00K C039 1.398(8) . ?
C00L C00Y 1.501(7) . ?
C00L C00Z 1.414(8) . ?
C00L C01O 1.384(8) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.355(8) . ?
C00M C01C 1.390(9) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.351(7) . ?
C00N C014 1.410(7) . ?
C00O H00O 0.9300 . ?
C00O C01D 1.385(8) . ?
C00P C00V 1.412(8) . ?
C00P C01B 1.463(8) . ?
C00P C01L 1.419(7) . ?
C00Q C00S 1.496(7) . ?
C00R C012 1.401(8) . ?
C00R C020 1.405(9) . ?
C00S C015 1.379(7) . ?
C00T C011 1.375(7) . ?
C00V H00V 0.9300 . ?
C00V C01D 1.360(9) . ?
C00W C010 1.440(8) . ?
C00W C01B 1.393(8) . ?
C00W C01N 1.417(8) . ?
C00X H00X 0.9300 . ?
C00X C01A 1.405(9) . ?
C00X C01Q 1.379(9) . ?
C00Y C010 1.347(8) . ?
C00Y C01L 1.431(8) . ?
C00Z C01S 1.409(10) . ?
C00Z C026 1.450(10) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C017 1.394(8) . ?
C012 H012 0.9300 . ?
C012 C01P 1.348(9) . ?
C013 C016 1.501(9) . ?
C013 C019 1.352(8) . ?
C013 C02B 1.460(8) . ?
C014 C01H 1.409(7) . ?
C015 C01P 1.408(8) . ?
C016 C01A 1.436(9) . ?
C016 C01J 1.372(9) . ?
C017 C01X 1.352(8) . ?
C018 C01X 1.407(7) . ?
C019 H019 0.9300 . ?
C019 C01U 1.430(9) . ?
C01A C022 1.414(9) . ?
C01B C01R 1.416(8) . ?
C01C C01H 1.373(8) . ?
C01E H01E 0.9300 . ?
C01E C01U 1.409(9) . ?
C01E C02D 1.384(10) . ?
O01F C032 1.348(14) . ?
O01F C03I 1.412(13) . ?
C01G H01G 0.9300 . ?
C01G C01T 1.381(9) . ?
C01H H01H 0.9300 . ?
C01I C01W 1.425(10) . ?
C01I C02B 1.387(9) . ?
C01J C028 1.396(11) . ?
C01K H01K 0.9300 . ?
C01K C021 1.338(11) . ?
C01K C022 1.424(11) . ?
C01M C01U 1.408(8) . ?
C01M C01Z 1.456(9) . ?
C01M C027 1.423(10) . ?
C01N H01N 0.9300 . ?
C01N C024 1.352(10) . ?
C01O C030 1.423(10) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C021 1.406(11) . ?
C01R C029 1.383(10) . ?
C01S H01S 0.9300 . ?
C01S C02H 1.394(11) . ?
C01T H01T 0.9300 . ?
C01T C02R 1.385(11) . ?
F01V C02T 1.366(11) . ?
C01W H01W 0.9300 . ?
C01W C02O 1.350(11) . ?
C01X H01X 0.9300 . ?
O01Y C02O 1.411(9) . ?
O01Y C03A 1.396(12) . ?
C01Z C02B 1.415(9) . ?
C01Z C02P 1.422(8) . ?
C020 H020 0.9300 . ?
C020 C02R 1.367(11) . ?
C021 H021 0.9300 . ?
C022 C02A 1.396(11) . ?
C023 H02A 0.9600 . ?
C023 H02B 0.9600 . ?
C023 H02C 0.9600 . ?
C024 C029 1.385(11) . ?
C025 C02E 1.439(14) . ?
C025 C02F 1.437(14) . ?
C025 C03B 1.422(10) . ?
C026 C038 1.389(13) . ?
C026 C03F 1.399(14) . ?
C027 C02X 1.348(10) . ?
C028 H028 0.9300 . ?
C028 C02A 1.367(12) . ?
C029 H029 0.9300 . ?
C02A H02J 0.9300 . ?
C02C H02Z 0.9300 . ?
C02C C02L 1.435(11) . ?
C02C C02N 1.327(11) . ?
C02D C02X 1.379(10) . ?
C02E C02L 1.411(10) . ?
C02E C02T 1.420(16) . ?
C02F C02N 1.459(9) . ?
C02F C032 1.427(14) . ?
C02G H02S 0.9600 . ?
C02G H02T 0.9600 . ?
C02G H02U 0.9600 . ?
C02H H02V 0.9300 . ?
C02H C03E 1.363(18) . ?
C02I H02K 0.9600 . ?
C02I H02L 0.9600 . ?
C02I H02M 0.9600 . ?
C02J H02W 0.9600 . ?
C02J H02Y 0.9600 . ?
C02J H 0.9600 . ?
C02K H02D 0.9600 . ?
C02K H02E 0.9600 . ?
C02K H02F 0.9600 . ?
C02L C02Q 1.404(12) . ?
O02M C03D 1.620(15) . ?
O02M C0AA 1.246(11) . ?
C02N C031 1.501(11) . ?
C02O C02P 1.325(11) . ?
C02P H02P 0.9300 . ?
C02Q H02 0.9300 . ?
C02Q C034 1.377(13) . ?
C02R H02R 0.9300 . ?
C02S C02Z 1.388(11) . ?
C02S C031 1.362(10) . ?
C02T C035 1.349(17) . ?
C02U H02G 0.9600 . ?
C02U H02H 0.9600 . ?
C02U H02I 0.9600 . ?
C02V C036 1.407(17) . ?
C02V C03C 1.389(16) . ?
C02V C5 1.406(17) . ?
C02W H0AA 0.9300 . ?
C02W C032 1.399(13) . ?
C02W C03D 1.36(2) . ?
C02X H02X 0.9300 . ?
C02Y H02N 0.9600 . ?
C02Y H02O 0.9600 . ?
C02Y H02Q 0.9600 . ?
C02Z H1AA 0.9300 . ?
C02Z C036 1.359(15) . ?
C030 H030 0.9300 . ?
C030 C038 1.333(13) . ?
C031 C03C 1.426(11) . ?
C033 H03I 0.9600 . ?
C033 H03J 0.9600 . ?
C033 H03K 0.9600 . ?
C034 C035 1.361(15) . ?
C035 H035 0.9300 . ?
C036 H036 0.9300 . ?
C038 H038 0.9300 . ?
C039 H03D 0.9600 . ?
C039 H03E 0.9600 . ?
C039 H03F 0.9600 . ?
C03A H03A 0.9600 . ?
C03A H03B 0.9600 . ?
C03A H03C 0.9600 . ?
C03B H03L 0.9300 . ?
C03B C03D 1.32(2) . ?
C03C C03J 1.433(15) . ?
C03E H03G 0.9300 . ?
C03E C03F 1.355(18) . ?
C03F H03H 0.9300 . ?
C03I H03M 0.9600 . ?
C03I H03N 0.9600 . ?
C03I H03O 0.9600 . ?
C03J H03P 0.9300 . ?
C03J C7 1.377(18) . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA H0AD 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.38(2) . ?
C4 C7 1.39(2) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?

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
C00H O006 C02G 117.6(5) . . ?
C01O O007 C02J 117.6(6) . . ?
C017 O008 C023 118.1(5) . . ?
C015 O009 C02K 118.1(5) . . ?
C00T O00A C02U 119.8(5) . . ?
C01J O00C C02I 119.6(7) . . ?
C00T C00D C00Q 123.5(4) . . ?
C00T C00D C018 117.2(4) . . ?
C018 C00D C00Q 119.3(4) . . ?
C00S C00E C00R 119.8(5) . . ?
C01G C00E C00R 117.8(5) . . ?
C01G C00E C00S 122.4(5) . . ?
C01I O00F C02Y 122.7(7) . . ?
C02S O00G C033 119.5(6) . . ?
O006 C00H C00O 122.7(5) . . ?
O006 C00H C01L 116.1(5) . . ?
C00O C00H C01L 121.1(5) . . ?
C00U C00I C014 115.0(4) . . ?
C00U C00I C018 125.9(5) . . ?
C014 C00I C018 119.1(4) . . ?
C01D O00K C039 117.7(6) . . ?
C00Z C00L C00Y 119.6(5) . . ?
C01O C00L C00Y 120.4(5) . . ?
C01O C00L C00Z 120.0(6) . . ?
C00U C00M H00M 120.3 . . ?
C00U C00M C01C 119.4(5) . . ?
C01C C00M H00M 120.3 . . ?
C00Q C00N H00N 118.3 . . ?
C00Q C00N C014 123.5(5) . . ?
C014 C00N H00N 118.3 . . ?
C00H C00O H00O 120.0 . . ?
C00H C00O C01D 119.9(6) . . ?
C01D C00O H00O 120.0 . . ?
C00V C00P C01B 122.0(5) . . ?
C00V C00P C01L 120.1(5) . . ?
C01L C00P C01B 117.8(5) . . ?
C00D C00Q C00S 125.0(4) . . ?
C00N C00Q C00D 119.2(4) . . ?
C00N C00Q C00S 115.8(4) . . ?
C012 C00R C00E 118.4(5) . . ?
C012 C00R C020 121.7(6) . . ?
C020 C00R C00E 119.9(6) . . ?
C00E C00S C00Q 120.9(4) . . ?
C015 C00S C00E 119.1(5) . . ?
C015 C00S C00Q 119.8(4) . . ?
O00A C00T C00D 115.6(4) . . ?
O00A C00T C011 121.2(4) . . ?
C011 C00T C00D 123.2(4) . . ?
F005 C00U C00I 120.2(5) . . ?
F005 C00U C00M 115.5(5) . . ?
C00M C00U C00I 124.3(5) . . ?
C00P C00V H00V 120.2 . . ?
C01D C00V C00P 119.6(5) . . ?
C01D C00V H00V 120.2 . . ?
C01B C00W C010 118.9(5) . . ?
C01B C00W C01N 122.5(6) . . ?
C01N C00W C010 118.6(6) . . ?
C01A C00X H00X 119.8 . . ?
C01Q C00X H00X 119.8 . . ?
C01Q C00X C01A 120.5(6) . . ?
C010 C00Y C00L 115.6(5) . . ?
C010 C00Y C01L 120.4(5) . . ?
C01L C00Y C00L 124.0(5) . . ?
C00L C00Z C026 118.6(7) . . ?
C01S C00Z C00L 122.1(6) . . ?
C01S C00Z C026 119.3(7) . . ?
C00W C010 H010 119.1 . . ?
C00Y C010 C00W 121.9(5) . . ?
C00Y C010 H010 119.1 . . ?
C00T C011 H011 121.0 . . ?
C00T C011 C017 118.1(5) . . ?
C017 C011 H011 121.0 . . ?
C00R C012 H012 119.1 . . ?
C01P C012 C00R 121.7(5) . . ?
C01P C012 H012 119.1 . . ?
C019 C013 C016 115.8(5) . . ?
C019 C013 C02B 118.5(6) . . ?
C02B C013 C016 125.7(5) . . ?
C00N C014 C00I 119.4(4) . . ?
C01H C014 C00I 121.1(4) . . ?
C01H C014 C00N 119.5(5) . . ?
O009 C015 C00S 116.5(4) . . ?
O009 C015 C01P 122.9(5) . . ?
C00S C015 C01P 120.7(5) . . ?
C01A C016 C013 120.7(5) . . ?
C01J C016 C013 119.9(6) . . ?
C01J C016 C01A 119.3(6) . . ?
O008 C017 C011 123.2(5) . . ?
C01X C017 O008 115.5(5) . . ?
C01X C017 C011 121.3(5) . . ?
C00D C018 C00I 119.2(4) . . ?
C01X C018 C00D 117.8(4) . . ?
C01X C018 C00I 122.9(4) . . ?
C013 C019 H019 118.6 . . ?
C013 C019 C01U 122.8(6) . . ?
C01U C019 H019 118.6 . . ?
C00X C01A C016 121.8(6) . . ?
C00X C01A C022 118.7(6) . . ?
C022 C01A C016 119.5(6) . . ?
C00W C01B C00P 120.4(5) . . ?
C00W C01B C01R 114.1(5) . . ?
C01R C01B C00P 125.4(6) . . ?
C00M C01C Cl01 119.0(5) . . ?
C01H C01C Cl01 120.9(5) . . ?
C01H C01C C00M 120.2(5) . . ?
O00K C01D C00O 112.5(6) . . ?
C00V C01D O00K 125.4(6) . . ?
C00V C01D C00O 122.1(6) . . ?
C01U C01E H01E 118.9 . . ?
C02D C01E H01E 118.9 . . ?
C02D C01E C01U 122.2(6) . . ?
C032 O01F C03I 121.0(9) . . ?
C00E C01G H01G 119.4 . . ?
C01T C01G C00E 121.1(6) . . ?
C01T C01G H01G 119.4 . . ?
C014 C01H H01H 120.0 . . ?
C01C C01H C014 120.0(5) . . ?
C01C C01H H01H 120.0 . . ?
O00F C01I C01W 121.4(7) . . ?
O00F C01I C02B 116.2(6) . . ?
C02B C01I C01W 122.3(7) . . ?
O00C C01J C016 115.5(7) . . ?
O00C C01J C028 123.6(7) . . ?
C016 C01J C028 120.8(7) . . ?
C021 C01K H01K 118.5 . . ?
C021 C01K C022 123.0(7) . . ?
C022 C01K H01K 118.5 . . ?
C00P C01L C00H 117.1(5) . . ?
C00P C01L C00Y 120.4(5) . . ?
C00Y C01L C00H 122.5(5) . . ?
C01U C01M C01Z 118.0(6) . . ?
C01U C01M C027 114.6(6) . . ?
C027 C01M C01Z 127.4(6) . . ?
C00W C01N H01N 120.3 . . ?
C024 C01N C00W 119.4(7) . . ?
C024 C01N H01N 120.3 . . ?
O007 C01O C00L 115.9(5) . . ?
O007 C01O C030 124.1(7) . . ?
C00L C01O C030 119.9(7) . . ?
C012 C01P C015 120.3(5) . . ?
C012 C01P H01P 119.9 . . ?
C015 C01P H01P 119.9 . . ?
C00X C01Q H01Q 119.4 . . ?
C00X C01Q C021 121.3(7) . . ?
C021 C01Q H01Q 119.4 . . ?
F00B C01R C01B 120.9(6) . . ?
F00B C01R C029 114.3(6) . . ?
C029 C01R C01B 124.8(7) . . ?
C00Z C01S H01S 120.7 . . ?
C02H C01S C00Z 118.6(9) . . ?
C02H C01S H01S 120.7 . . ?
C01G C01T H01T 120.1 . . ?
C01G C01T C02R 119.8(7) . . ?
C02R C01T H01T 120.1 . . ?
C01E C01U C019 119.6(5) . . ?
C01M C01U C019 120.5(6) . . ?
C01M C01U C01E 120.0(6) . . ?
C01I C01W H01W 121.6 . . ?
C02O C01W C01I 116.8(7) . . ?
C02O C01W H01W 121.6 . . ?
C017 C01X C018 122.3(5) . . ?
C017 C01X H01X 118.9 . . ?
C018 C01X H01X 118.9 . . ?
C03A O01Y C02O 118.7(8) . . ?
C02B C01Z C01M 120.0(5) . . ?
C02B C01Z C02P 119.3(7) . . ?
C02P C01Z C01M 120.7(6) . . ?
C00R C020 H020 120.0 . . ?
C02R C020 C00R 120.1(6) . . ?
C02R C020 H020 120.0 . . ?
C01K C021 C01Q 118.5(7) . . ?
C01K C021 H021 120.8 . . ?
C01Q C021 H021 120.8 . . ?
C01A C022 C01K 118.1(7) . . ?
C02A C022 C01A 118.3(7) . . ?
C02A C022 C01K 123.6(8) . . ?
O008 C023 H02A 109.5 . . ?
O008 C023 H02B 109.5 . . ?
O008 C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C01N C024 Cl03 119.7(6) . . ?
C01N C024 C029 121.8(6) . . ?
C029 C024 Cl03 118.4(6) . . ?
C02F C025 C02E 119.6(7) . . ?
C03B C025 C02E 124.2(11) . . ?
C03B C025 C02F 116.3(11) . . ?
C038 C026 C00Z 118.6(7) . . ?
C038 C026 C03F 124.4(10) . . ?
C03F C026 C00Z 117.0(10) . . ?
F00J C027 C01M 118.4(7) . . ?
C02X C027 F00J 116.6(7) . . ?
C02X C027 C01M 125.0(6) . . ?
C01J C028 H028 120.0 . . ?
C02A C028 C01J 120.0(7) . . ?
C02A C028 H028 120.0 . . ?
C01R C029 C024 117.4(6) . . ?
C01R C029 H029 121.3 . . ?
C024 C029 H029 121.3 . . ?
C022 C02A H02J 119.0 . . ?
C028 C02A C022 122.0(8) . . ?
C028 C02A H02J 119.0 . . ?
C01I C02B C013 122.6(6) . . ?
C01I C02B C01Z 117.3(6) . . ?
C01Z C02B C013 120.1(6) . . ?
C02L C02C H02Z 117.4 . . ?
C02N C02C H02Z 117.4 . . ?
C02N C02C C02L 125.3(7) . . ?
C01E C02D Cl02 122.1(6) . . ?
C02X C02D Cl02 119.6(6) . . ?
C02X C02D C01E 118.2(7) . . ?
C02L C02E C025 119.9(9) . . ?
C02L C02E C02T 114.4(10) . . ?
C02T C02E C025 125.7(9) . . ?
C025 C02F C02N 119.1(8) . . ?
C032 C02F C025 119.6(9) . . ?
C032 C02F C02N 121.2(10) . . ?
O006 C02G H02S 109.5 . . ?
O006 C02G H02T 109.5 . . ?
O006 C02G H02U 109.5 . . ?
H02S C02G H02T 109.5 . . ?
H02S C02G H02U 109.5 . . ?
H02T C02G H02U 109.5 . . ?
C01S C02H H02V 118.6 . . ?
C03E C02H C01S 122.7(11) . . ?
C03E C02H H02V 118.6 . . ?
O00C C02I H02K 109.5 . . ?
O00C C02I H02L 109.5 . . ?
O00C C02I H02M 109.5 . . ?
H02K C02I H02L 109.5 . . ?
H02K C02I H02M 109.5 . . ?
H02L C02I H02M 109.5 . . ?
O007 C02J H02W 109.5 . . ?
O007 C02J H02Y 109.5 . . ?
O007 C02J H 109.5 . . ?
H02W C02J H02Y 109.5 . . ?
H02W C02J H 109.5 . . ?
H02Y C02J H 109.5 . . ?
O009 C02K H02D 109.5 . . ?
O009 C02K H02E 109.5 . . ?
O009 C02K H02F 109.5 . . ?
H02D C02K H02E 109.5 . . ?
H02D C02K H02F 109.5 . . ?
H02E C02K H02F 109.5 . . ?
C02E C02L C02C 117.6(9) . . ?
C02Q C02L C02C 120.9(7) . . ?
C02Q C02L C02E 121.5(9) . . ?
C0AA O02M C03D 90.5(13) . . ?
C02C C02N C02F 118.5(8) . . ?
C02C C02N C031 117.0(6) . . ?
C02F C02N C031 124.5(8) . . ?
C01W C02O O01Y 120.5(7) . . ?
C02P C02O C01W 124.5(7) . . ?
C02P C02O O01Y 115.1(7) . . ?
C01Z C02P H02P 120.1 . . ?
C02O C02P C01Z 119.8(8) . . ?
C02O C02P H02P 120.1 . . ?
C02L C02Q H02 119.8 . . ?
C034 C02Q C02L 120.3(8) . . ?
C034 C02Q H02 119.8 . . ?
C01T C02R H02R 119.4 . . ?
C020 C02R C01T 121.2(6) . . ?
C020 C02R H02R 119.4 . . ?
O00G C02S C02Z 121.9(7) . . ?
C031 C02S O00G 117.0(7) . . ?
C031 C02S C02Z 121.0(8) . . ?
F01V C02T C02E 119.2(13) . . ?
C035 C02T F01V 117.5(12) . . ?
C035 C02T C02E 123.3(10) . . ?
O00A C02U H02G 109.5 . . ?
O00A C02U H02H 109.5 . . ?
O00A C02U H02I 109.5 . . ?
H02G C02U H02H 109.5 . . ?
H02G C02U H02I 109.5 . . ?
H02H C02U H02I 109.5 . . ?
C03C C02V C036 119.1(10) . . ?
C03C C02V C5 119.4(15) . . ?
C5 C02V C036 121.5(16) . . ?
C032 C02W H0AA 121.1 . . ?
C03D C02W H0AA 121.1 . . ?
C03D C02W C032 117.8(12) . . ?
C027 C02X C02D 119.9(7) . . ?
C027 C02X H02X 120.0 . . ?
C02D C02X H02X 120.0 . . ?
O00F C02Y H02N 109.5 . . ?
O00F C02Y H02O 109.5 . . ?
O00F C02Y H02Q 109.5 . . ?
H02N C02Y H02O 109.5 . . ?
H02N C02Y H02Q 109.5 . . ?
H02O C02Y H02Q 109.5 . . ?
C02S C02Z H1AA 119.7 . . ?
C036 C02Z C02S 120.7(10) . . ?
C036 C02Z H1AA 119.7 . . ?
C01O C030 H030 119.7 . . ?
C038 C030 C01O 120.6(8) . . ?
C038 C030 H030 119.7 . . ?
C02S C031 C02N 119.2(7) . . ?
C02S C031 C03C 118.9(9) . . ?
C03C C031 C02N 121.7(8) . . ?
O01F C032 C02F 118.1(8) . . ?
O01F C032 C02W 121.9(12) . . ?
C02W C032 C02F 120.1(14) . . ?
O00G C033 H03I 109.5 . . ?
O00G C033 H03J 109.5 . . ?
O00G C033 H03K 109.5 . . ?
H03I C033 H03J 109.5 . . ?
H03I C033 H03K 109.5 . . ?
H03J C033 H03K 109.5 . . ?
C02Q C034 Cl04 119.5(8) . . ?
C035 C034 Cl04 121.5(10) . . ?
C035 C034 C02Q 119.1(12) . . ?
C02T C035 C034 121.4(12) . . ?
C02T C035 H035 119.3 . . ?
C034 C035 H035 119.3 . . ?
C02V C036 H036 119.8 . . ?
C02Z C036 C02V 120.3(11) . . ?
C02Z C036 H036 119.8 . . ?
C026 C038 H038 118.8 . . ?
C030 C038 C026 122.3(8) . . ?
C030 C038 H038 118.8 . . ?
O00K C039 H03D 109.5 . . ?
O00K C039 H03E 109.5 . . ?
O00K C039 H03F 109.5 . . ?
H03D C039 H03E 109.5 . . ?
H03D C039 H03F 109.5 . . ?
H03E C039 H03F 109.5 . . ?
O01Y C03A H03A 109.5 . . ?
O01Y C03A H03B 109.5 . . ?
O01Y C03A H03C 109.5 . . ?
H03A C03A H03B 109.5 . . ?
H03A C03A H03C 109.5 . . ?
H03B C03A H03C 109.5 . . ?
C025 C03B H03L 119.3 . . ?
C03D C03B C025 121.4(13) . . ?
C03D C03B H03L 119.3 . . ?
C02V C03C C031 119.9(10) . . ?
C02V C03C C03J 120.0(10) . . ?
C031 C03C C03J 120.1(11) . . ?
C02W C03D O02M 133.0(14) . . ?
C03B C03D O02M 102.3(15) . . ?
C03B C03D C02W 124.8(9) . . ?
C02H C03E H03G 120.5 . . ?
C03F C03E C02H 119.1(10) . . ?
C03F C03E H03G 120.5 . . ?
C026 C03F H03H 118.3 . . ?
C03E C03F C026 123.3(11) . . ?
C03E C03F H03H 118.3 . . ?
O01F C03I H03M 109.5 . . ?
O01F C03I H03N 109.5 . . ?
O01F C03I H03O 109.5 . . ?
H03M C03I H03N 109.5 . . ?
H03M C03I H03O 109.5 . . ?
H03N C03I H03O 109.5 . . ?
C03C C03J H03P 120.6 . . ?
C7 C03J C03C 118.7(15) . . ?
C7 C03J H03P 120.6 . . ?
O02M C0AA H0AB 109.5 . . ?
O02M C0AA H0AC 109.5 . . ?
O02M C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C7 120.1(17) . . ?
C7 C4 H4 119.9 . . ?
C02V C5 H5 119.8 . . ?
C4 C5 C02V 120.4(18) . . ?
C4 C5 H5 119.8 . . ?
C03J C7 C4 121.2(17) . . ?
C03J C7 H7 119.4 . . ?
C4 C7 H7 119.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
