# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2064104'
loop_
_audit_author_name
_audit_author_address
'YaYun Ding'
;Soochow University
China
;
_audit_update_record             
;
2021-02-21 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-17
_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        ?
_chemical_formula_moiety         '6(C17 H15 Cl N2 O2 S)'
_chemical_formula_sum            'C102 H90 Cl6 N12 O12 S6'
_chemical_formula_weight         2080.91
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.7379(19)
_cell_length_b                   6.9825(4)
_cell_length_c                   42.976(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.976(2)
_cell_angle_gamma                90
_cell_volume                     9511.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1445 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.7855.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            137203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         1.637
_diffrn_ambient_temperature      120.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13144
_reflns_number_total             21857
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.458
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         21857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+9.9569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1591
_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 Aromatic/amide H refined with riding coordinates:
 C017(H017), C01C(H01C), C01F(H01F), C01M(H01M), C01N(H01N), C01P(H01P),
 C01Q(H01Q), C01W(H01W), C01X(H01X), C021(H021), C023(H023), C024(H024),
 C029(H029), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F),
 C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02T), C02U(H02U), C02V(H02V), C02X(H02X), C02Y(H02Y), C02Z(H02Z),
 C030(H030), C031(H031), C032(H032), C033(H033), C034(H034), C036(H036),
 C037(H037), C038(H038), C039(H039), C03A(H03H), C03C(H03), C03D(H03U),
 C03E(H03E), C03F(H03I), C03G(H3AA), C03H(H0AA), C03I(H03J), C03J(H03K)
2.b Idealised Me refined as rotating group:
 C03B(H03R,H03S,H03T), C03K(H03A,H03B,H03C), C03L(H4AA,H,HA), C03M(H03L,H03M,
 H03N), C03N(H1AA,HB,HC), C03O(H03Y,HD,HE), C03P(H2AA,HF,HG), C03Q(H03V,H03W,
 H03X), C03R(H5AA,HH,HI), C03S(H03Z,HJ,HK), C03T(H03D,H03F,H03G), C03U(H03O,
 H03P,H03Q)
;
_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
Cl00 Cl 0.03472(2) -0.16912(11) 0.91279(2) 0.02423(17) Uani 1 1 d . . . . .
Cl1 Cl 0.29906(2) 0.30223(11) 0.58780(2) 0.02431(17) Uani 1 1 d . . . . .
Cl2 Cl 0.63508(2) 0.36051(11) 0.58840(2) 0.02320(17) Uani 1 1 d . . . . .
S004 S 0.72411(2) 0.68154(11) 0.53664(2) 0.02104(17) Uani 1 1 d . . . . .
S005 S 0.39178(2) 0.63890(11) 0.53700(2) 0.02141(17) Uani 1 1 d . . . . .
S006 S -0.05749(2) 0.15760(11) 0.96329(2) 0.02145(17) Uani 1 1 d . . . . .
S007 S 0.62332(2) 0.52413(11) 0.71427(2) 0.02095(17) Uani 1 1 d . . . . .
S008 S 0.04500(2) -0.02359(12) 0.78542(2) 0.02379(18) Uani 1 1 d . . . . .
S009 S 0.28481(3) 0.44162(12) 0.71601(2) 0.02559(18) Uani 1 1 d . . . . .
Cl3 Cl 0.55371(3) 0.81803(15) 0.51402(2) 0.0411(2) Uani 1 1 d . . . . .
Cl4 Cl 0.22135(3) 0.78892(16) 0.51435(2) 0.0429(2) Uani 1 1 d . . . . .
Cl5 Cl 0.11416(3) 0.31066(16) 0.98570(2) 0.0431(3) Uani 1 1 d . . . . .
O00D O 0.37384(7) 0.4649(3) 0.54784(5) 0.0258(5) Uani 1 1 d . . . . .
O00E O 0.70590(7) 0.5083(3) 0.54749(5) 0.0251(5) Uani 1 1 d . . . . .
O00F O 0.76888(6) 0.7088(3) 0.54045(5) 0.0303(5) Uani 1 1 d . . . . .
O00G O 0.43649(6) 0.6684(3) 0.54035(5) 0.0303(5) Uani 1 1 d . . . . .
O00H O -0.03863(7) -0.0147(3) 0.95235(5) 0.0262(5) Uani 1 1 d . . . . .
O00I O 0.62731(6) 0.4923(3) 0.74728(5) 0.0273(5) Uani 1 1 d . . . . .
O00J O -0.10207(7) 0.1840(3) 0.95884(5) 0.0310(5) Uani 1 1 d . . . . .
O00K O 0.60063(7) 0.6887(3) 0.70250(5) 0.0262(5) Uani 1 1 d . . . . .
O00L O 0.07109(7) 0.1323(3) 0.79638(5) 0.0301(5) Uani 1 1 d . . . . .
O00M O 0.26017(7) 0.6003(3) 0.70448(5) 0.0320(5) Uani 1 1 d . . . . .
O00N O 0.03960(7) -0.0602(3) 0.75256(5) 0.0312(5) Uani 1 1 d . . . . .
O00O O 0.28754(7) 0.4034(3) 0.74881(5) 0.0346(6) Uani 1 1 d . . . . .
N00P N 0.59889(7) 0.3376(3) 0.69909(5) 0.0185(5) Uani 1 1 d . . . . .
N00Q N 0.06597(7) -0.2163(3) 0.80134(5) 0.0201(5) Uani 1 1 d . . . . .
N00R N 0.26465(8) 0.2504(4) 0.69888(5) 0.0213(6) Uani 1 1 d . . . . .
N00S N 0.61103(7) 0.3522(3) 0.64518(5) 0.0183(5) Uani 1 1 d . . . . .
N00T N 0.05622(7) -0.1937(3) 0.85554(6) 0.0198(5) Uani 1 1 d . . . . .
N00U N 0.27610(7) 0.2779(3) 0.64482(6) 0.0201(5) Uani 1 1 d . . . . .
N00V N -0.03519(8) 0.3339(3) 0.94573(6) 0.0204(5) Uani 1 1 d . . . . .
N00W N 0.36998(7) 0.8113(3) 0.55592(6) 0.0200(5) Uani 1 1 d . . . . .
N00X N 0.62961(8) 0.8344(4) 0.53903(6) 0.0229(6) Uani 1 1 d . . . . .
N00Y N 0.70224(7) 0.8568(3) 0.55496(6) 0.0203(5) Uani 1 1 d . . . . .
N00Z N 0.29736(8) 0.7950(4) 0.53964(6) 0.0243(6) Uani 1 1 d . . . . .
N010 N 0.03758(8) 0.3168(4) 0.96133(6) 0.0243(6) Uani 1 1 d . . . . .
C011 C 0.08415(9) -0.2014(4) 0.83251(7) 0.0186(6) Uani 1 1 d . . . . .
C012 C 0.58214(9) 0.3459(4) 0.66743(7) 0.0173(6) Uani 1 1 d . . . . .
C013 C 0.55419(9) 0.3352(4) 0.60577(7) 0.0189(6) Uani 1 1 d . . . . .
C014 C 0.50905(9) 0.3375(4) 0.68688(7) 0.0209(7) Uani 1 1 d . . . . .
C015 C 0.12719(9) -0.1992(4) 0.83751(7) 0.0191(6) Uani 1 1 d . . . . .
C016 C 0.53926(9) 0.3361(4) 0.66123(7) 0.0184(6) Uani 1 1 d . . . . .
C017 C 0.17343(10) -0.1615(5) 0.93174(8) 0.0287(8) Uani 1 1 d . . . . .
H017 H 0.183899 -0.149032 0.952754 0.034 Uiso 1 1 calc R . . . .
C018 C 0.68413(9) 0.8533(4) 0.61921(7) 0.0202(6) Uani 1 1 d . . . . .
C019 C 0.35108(9) 0.7935(4) 0.62009(7) 0.0217(7) Uani 1 1 d . . . . .
C01A C 0.57486(9) 0.8340(4) 0.57624(7) 0.0205(6) Uani 1 1 d . . . . .
C01B C 0.65908(9) 0.8410(4) 0.56325(7) 0.0189(6) Uani 1 1 d . . . . .
C01C C 0.53150(9) 0.8269(4) 0.58255(7) 0.0226(7) Uani 1 1 d . . . . .
H01C H 0.510710 0.822390 0.565845 0.027 Uiso 1 1 calc R . . . .
C01D C 0.15657(9) -0.2004(4) 0.81162(7) 0.0201(6) Uani 1 1 d . . . . .
C01E C 0.52450(9) 0.3266(4) 0.62933(7) 0.0190(6) Uani 1 1 d . . . . .
C01F C 0.13093(10) -0.1676(4) 0.92499(7) 0.0236(7) Uani 1 1 d . . . . .
H01F H 0.111890 -0.162588 0.941314 0.028 Uiso 1 1 calc R . . . .
C01G C 0.14356(9) -0.1907(4) 0.86930(7) 0.0195(6) Uani 1 1 d . . . . .
C01H C 0.24244(9) 0.7903(4) 0.57661(7) 0.0209(7) Uani 1 1 d . . . . .
C01I C 0.27363(9) 0.7876(4) 0.60154(7) 0.0200(6) Uani 1 1 d . . . . .
C01J C 0.60603(9) 0.8435(4) 0.60113(7) 0.0192(6) Uani 1 1 d . . . . .
C01K C 0.09195(9) 0.3187(4) 0.92367(7) 0.0210(7) Uani 1 1 d . . . . .
C01L C 0.17464(9) 0.2767(5) 0.68742(7) 0.0217(7) Uani 1 1 d . . . . .
C01M C 0.19894(10) 0.7896(4) 0.58280(7) 0.0246(7) Uani 1 1 d . . . . .
H01M H 0.178169 0.790760 0.566072 0.029 Uiso 1 1 calc R . . . .
C01N C 0.54007(10) 0.3339(4) 0.57398(7) 0.0252(7) Uani 1 1 d . . . . .
H01N H 0.560019 0.337827 0.558263 0.030 Uiso 1 1 calc R . . . .
C01O C 0.21824(9) 0.2915(4) 0.60602(7) 0.0201(6) Uani 1 1 d . . . . .
C01P C 0.71305(9) 0.7014(4) 0.62214(7) 0.0231(7) Uani 1 1 d . . . . .
H01P H 0.710662 0.595089 0.608363 0.028 Uiso 1 1 calc R . . . .
C01Q C 0.59264(10) 0.8411(4) 0.63193(7) 0.0222(7) Uani 1 1 d . . . . .
H01Q H 0.612913 0.845372 0.648974 0.027 Uiso 1 1 calc R . . . .
C01R C 0.18915(9) 0.2828(4) 0.62982(7) 0.0207(6) Uani 1 1 d . . . . .
C01S C 0.11526(9) -0.1815(4) 0.89351(7) 0.0201(6) Uani 1 1 d . . . . .
C01T C 0.20448(9) 0.2740(4) 0.66170(7) 0.0200(6) Uani 1 1 d . . . . .
C01U C 0.32676(9) 0.7948(4) 0.56391(7) 0.0202(6) Uani 1 1 d . . . . .
C01V C -0.01799(9) 0.3248(4) 0.88169(7) 0.0204(6) Uani 1 1 d . . . . .
C01W C 0.55059(10) 0.8325(4) 0.63733(7) 0.0253(7) Uani 1 1 d . . . . .
H01W H 0.542118 0.830451 0.658208 0.030 Uiso 1 1 calc R . . . .
C01X C 0.18747(9) -0.1921(4) 0.87743(7) 0.0244(7) Uani 1 1 d . . . . .
H01X H 0.207087 -0.206041 0.861623 0.029 Uiso 1 1 calc R . . . .
C01Y C 0.64983(9) 0.8472(4) 0.59412(7) 0.0189(6) Uani 1 1 d . . . . .
C01Z C 0.26150(9) 0.2888(4) 0.61591(7) 0.0189(6) Uani 1 1 d . . . . .
C020 C 0.59720(9) 0.3482(4) 0.61608(7) 0.0190(6) Uani 1 1 d . . . . .
C021 C 0.48116(10) 0.3130(4) 0.61985(7) 0.0258(7) Uani 1 1 d . . . . .
H021 H 0.460749 0.301623 0.635145 0.031 Uiso 1 1 calc R . . . .
C022 C 0.01676(9) 0.3210(4) 0.90648(7) 0.0199(6) Uani 1 1 d . . . . .
C023 C 0.14543(9) 0.2821(4) 0.62104(7) 0.0249(7) Uani 1 1 d . . . . .
H023 H 0.125320 0.267855 0.636489 0.030 Uiso 1 1 calc R . . . .
C024 C 0.07323(10) 0.3124(4) 0.86797(7) 0.0222(7) Uani 1 1 d . . . . .
H024 H 0.052662 0.309417 0.851111 0.027 Uiso 1 1 calc R . . . .
C025 C 0.31712(9) 0.7902(4) 0.59470(7) 0.0203(6) Uani 1 1 d . . . . .
C026 C 0.24766(9) 0.2704(4) 0.66737(7) 0.0193(6) Uani 1 1 d . . . . .
C027 C 0.00797(9) 0.3188(4) 0.93740(7) 0.0203(6) Uani 1 1 d . . . . .
C028 C 0.06029(9) 0.3193(4) 0.89905(7) 0.0203(6) Uani 1 1 d . . . . .
C029 C 0.74516(10) 0.7076(5) 0.64533(7) 0.0268(7) Uani 1 1 d . . . . .
H029 H 0.764557 0.604214 0.647424 0.032 Uiso 1 1 calc R . . . .
C02A C 0.25776(10) 0.7909(5) 0.54628(7) 0.0238(7) Uani 1 1 d . . . . .
C02B C 0.25982(10) 0.7785(4) 0.63237(7) 0.0240(7) Uani 1 1 d . . . . .
H02B H 0.280021 0.772206 0.649443 0.029 Uiso 1 1 calc R . . . .
C02C C 0.50319(9) 0.5038(5) 0.70391(7) 0.0235(7) Uani 1 1 d . . . . .
H02C H 0.519158 0.615158 0.699785 0.028 Uiso 1 1 calc R . . . .
C02D C 0.20171(10) -0.1735(5) 0.90779(8) 0.0302(8) Uani 1 1 d . . . . .
H02D H 0.231208 -0.168629 0.912775 0.036 Uiso 1 1 calc R . . . .
C02E C -0.04504(10) 0.1690(5) 0.87767(7) 0.0257(7) Uani 1 1 d . . . . .
H02E H -0.041265 0.059360 0.890610 0.031 Uiso 1 1 calc R . . . .
C02F C 0.49791(10) 0.3270(4) 0.56577(7) 0.0282(8) Uani 1 1 d . . . . .
H02F H 0.488600 0.329664 0.544404 0.034 Uiso 1 1 calc R . . . .
C02G C 0.13518(9) 0.3183(4) 0.91708(8) 0.0248(7) Uani 1 1 d . . . . .
H02G H 0.156275 0.319475 0.933591 0.030 Uiso 1 1 calc R . . . .
C02H C 0.68857(10) 1.0077(4) 0.63959(7) 0.0256(7) Uani 1 1 d . . . . .
H02H H 0.669197 1.111321 0.637825 0.031 Uiso 1 1 calc R . . . .
C02I C 0.18698(10) 0.7873(4) 0.61300(8) 0.0268(7) Uani 1 1 d . . . . .
H02I H 0.157918 0.791565 0.617248 0.032 Uiso 1 1 calc R . . . .
C02J C 0.13212(10) 0.3017(5) 0.59041(8) 0.0290(8) Uani 1 1 d . . . . .
H02J H 0.102742 0.307884 0.584996 0.035 Uiso 1 1 calc R . . . .
C02K C 0.41251(10) 0.8034(5) 0.66884(7) 0.0275(7) Uani 1 1 d . . . . .
H02K H 0.433540 0.807081 0.685390 0.033 Uiso 1 1 calc R . . . .
C02L C 0.37671(10) 0.6359(5) 0.62637(8) 0.0296(8) Uani 1 1 d . . . . .
H02L H 0.373646 0.524159 0.613841 0.035 Uiso 1 1 calc R . . . .
C02M C 0.07159(9) -0.1838(4) 0.88419(7) 0.0193(6) Uani 1 1 d . . . . .
C02N C 0.20324(10) 0.3057(4) 0.57445(7) 0.0257(7) Uani 1 1 d . . . . .
H02N H 0.222731 0.310266 0.558422 0.031 Uiso 1 1 calc R . . . .
C02O C 0.48569(10) 0.1759(5) 0.69347(7) 0.0253(7) Uani 1 1 d . . . . .
H02O H 0.489290 0.061720 0.681890 0.030 Uiso 1 1 calc R . . . .
C02P C 0.46833(10) 0.3160(5) 0.58895(8) 0.0291(8) Uani 1 1 d . . . . .
H02P H 0.439077 0.310674 0.583098 0.035 Uiso 1 1 calc R . . . .
C02Q C 0.17876(9) -0.0353(5) 0.80476(7) 0.0243(7) Uani 1 1 d . . . . .
H02Q H 0.173545 0.079818 0.815706 0.029 Uiso 1 1 calc R . . . .
C02R C 0.51954(10) 0.8266(4) 0.61271(8) 0.0270(7) Uani 1 1 d . . . . .
H02R H 0.490494 0.822347 0.617003 0.032 Uiso 1 1 calc R . . . .
C02S C 0.74939(10) 0.8625(5) 0.66551(7) 0.0270(7) Uani 1 1 d . . . . .
H02S H 0.771556 0.865605 0.681229 0.032 Uiso 1 1 calc R . . . .
C02T C 0.47402(10) 0.5077(5) 0.72699(7) 0.0272(7) Uani 1 1 d . . . . .
H02T H 0.469882 0.622265 0.738350 0.033 Uiso 1 1 calc R . . . .
C02U C 0.45095(9) 0.3450(5) 0.73349(7) 0.0248(7) Uani 1 1 d . . . . .
H02U H 0.431100 0.347838 0.749289 0.030 Uiso 1 1 calc R . . . .
C02V C -0.07755(10) 0.1734(5) 0.85479(8) 0.0304(8) Uani 1 1 d . . . . .
H02V H -0.095968 0.066644 0.852188 0.036 Uiso 1 1 calc R . . . .
C02W C 0.59014(10) 0.8289(4) 0.54585(7) 0.0235(7) Uani 1 1 d . . . . .
C02X C -0.02406(10) 0.4835(5) 0.86236(7) 0.0269(7) Uani 1 1 d . . . . .
H02X H -0.005664 0.590438 0.864714 0.032 Uiso 1 1 calc R . . . .
C02Y C 0.72112(10) 1.0115(5) 0.66249(7) 0.0283(7) Uani 1 1 d . . . . .
H02Y H 0.723876 1.118057 0.676188 0.034 Uiso 1 1 calc R . . . .
C02Z C -0.08334(10) 0.3320(5) 0.83574(8) 0.0288(8) Uani 1 1 d . . . . .
H02Z H -0.105560 0.333852 0.820054 0.035 Uiso 1 1 calc R . . . .
C030 C 0.16084(11) 0.3129(5) 0.56695(8) 0.0299(8) Uani 1 1 d . . . . .
H030 H 0.150966 0.325556 0.545796 0.036 Uiso 1 1 calc R . . . .
C031 C 0.14644(10) 0.3161(4) 0.88662(8) 0.0265(7) Uani 1 1 d . . . . .
H031 H 0.175397 0.318863 0.882045 0.032 Uiso 1 1 calc R . . . .
C032 C 0.21790(10) 0.7786(4) 0.63777(8) 0.0266(7) Uani 1 1 d . . . . .
H032 H 0.209329 0.772680 0.658605 0.032 Uiso 1 1 calc R . . . .
C033 C 0.15390(9) 0.4454(5) 0.69419(7) 0.0254(7) Uani 1 1 d . . . . .
H033 H 0.160001 0.559195 0.683179 0.030 Uiso 1 1 calc R . . . .
C034 C 0.20839(10) -0.0363(5) 0.78217(7) 0.0291(8) Uani 1 1 d . . . . .
H034 H 0.223320 0.077592 0.777760 0.035 Uiso 1 1 calc R . . . .
C035 C 0.07695(10) 0.3154(5) 0.95423(7) 0.0242(7) Uani 1 1 d . . . . .
C036 C 0.21627(10) -0.2027(5) 0.76606(7) 0.0285(8) Uani 1 1 d . . . . .
H036 H 0.236964 -0.203772 0.750858 0.034 Uiso 1 1 calc R . . . .
C037 C 0.16391(10) -0.3665(5) 0.79476(7) 0.0267(7) Uani 1 1 d . . . . .
H037 H 0.148354 -0.479353 0.798718 0.032 Uiso 1 1 calc R . . . .
C038 C 0.35672(10) 0.9556(5) 0.63835(8) 0.0308(8) Uani 1 1 d . . . . .
H038 H 0.339387 1.064593 0.634243 0.037 Uiso 1 1 calc R . . . .
C039 C 0.11511(10) 0.3099(4) 0.86218(7) 0.0253(7) Uani 1 1 d . . . . .
H039 H 0.123305 0.303899 0.841255 0.030 Uiso 1 1 calc R . . . .
C03A C 0.11575(10) 0.2851(5) 0.73321(7) 0.0287(8) Uani 1 1 d . . . . .
H03H H 0.095579 0.287636 0.748782 0.034 Uiso 1 1 calc R . . . .
C03B C 0.67433(9) 0.5326(5) 0.70039(8) 0.0317(8) Uani 1 1 d . . . . .
H03R H 0.689640 0.641963 0.709751 0.048 Uiso 1 1 calc GR . . . .
H03S H 0.672480 0.546767 0.677672 0.048 Uiso 1 1 calc GR . . . .
H03T H 0.689350 0.413935 0.705997 0.048 Uiso 1 1 calc GR . . . .
C03C C 0.38728(10) 0.9613(5) 0.66251(8) 0.0340(8) Uani 1 1 d . . . . .
H03 H 0.390909 1.073871 0.674766 0.041 Uiso 1 1 calc R . . . .
C03D C 0.45703(10) 0.1796(5) 0.71689(7) 0.0270(7) Uani 1 1 d . . . . .
H03U H 0.441581 0.067370 0.721439 0.032 Uiso 1 1 calc R . . . .
C03E C 0.19384(10) -0.3688(5) 0.77213(7) 0.0281(7) Uani 1 1 d . . . . .
H03E H 0.198905 -0.483021 0.760914 0.034 Uiso 1 1 calc R . . . .
C03F C 0.16596(10) 0.1129(5) 0.70426(7) 0.0273(7) Uani 1 1 d . . . . .
H03I H 0.180387 -0.002907 0.700206 0.033 Uiso 1 1 calc R . . . .
C03G C -0.05695(10) 0.4864(5) 0.83957(8) 0.0298(8) Uani 1 1 d . . . . .
H3AA H -0.061075 0.595912 0.826652 0.036 Uiso 1 1 calc R . . . .
C03H C 0.40700(10) 0.6412(5) 0.65109(8) 0.0339(8) Uani 1 1 d . . . . .
H0AA H 0.423954 0.531631 0.655649 0.041 Uiso 1 1 calc R . . . .
C03I C 0.12430(10) 0.4496(5) 0.71690(7) 0.0310(8) Uani 1 1 d . . . . .
H03J H 0.109995 0.565355 0.721182 0.037 Uiso 1 1 calc R . . . .
C03J C 0.13649(10) 0.1168(5) 0.72690(7) 0.0301(8) Uani 1 1 d . . . . .
H03K H 0.130530 0.003547 0.738104 0.036 Uiso 1 1 calc R . . . .
C03K C 0.04535(11) -0.4014(5) 0.79326(7) 0.0310(8) Uani 1 1 d . . . . .
H03A H 0.021085 -0.419929 0.806133 0.046 Uiso 1 1 calc GR . . . .
H03B H 0.065554 -0.505975 0.797085 0.046 Uiso 1 1 calc GR . . . .
H03C H 0.035777 -0.400704 0.771207 0.046 Uiso 1 1 calc GR . . . .
C03L C -0.04994(10) 0.5294(4) 0.95144(8) 0.0326(8) Uani 1 1 d . . . . .
H4AA H -0.080630 0.528549 0.953057 0.049 Uiso 1 1 calc GR . . . .
H H -0.042601 0.612459 0.934164 0.049 Uiso 1 1 calc GR . . . .
HA H -0.036450 0.577573 0.970923 0.049 Uiso 1 1 calc GR . . . .
C03M C 0.28478(11) 0.0653(5) 0.70636(7) 0.0315(8) Uani 1 1 d . . . . .
H03L H 0.309277 0.048212 0.693665 0.047 Uiso 1 1 calc GR . . . .
H03M H 0.264518 -0.038333 0.701913 0.047 Uiso 1 1 calc GR . . . .
H03N H 0.293948 0.062488 0.728482 0.047 Uiso 1 1 calc GR . . . .
C03N C 0.37673(10) 0.6677(5) 0.49725(7) 0.0281(7) Uani 1 1 d . . . . .
H1AA H 0.388400 0.562707 0.485260 0.042 Uiso 1 1 calc GR . . . .
HB H 0.387525 0.790107 0.489829 0.042 Uiso 1 1 calc GR . . . .
HC H 0.345877 0.666475 0.494533 0.042 Uiso 1 1 calc GR . . . .
C03O C 0.71023(10) 0.7072(5) 0.49669(7) 0.0278(7) Uani 1 1 d . . . . .
H03Y H 0.723037 0.603507 0.485055 0.042 Uiso 1 1 calc GR . . . .
HD H 0.720442 0.830790 0.489353 0.042 Uiso 1 1 calc GR . . . .
HE H 0.679462 0.701463 0.493413 0.042 Uiso 1 1 calc GR . . . .
C03P C 0.38454(11) 1.0081(5) 0.55121(9) 0.0366(9) Uani 1 1 d . . . . .
H2AA H 0.415109 1.007992 0.548940 0.055 Uiso 1 1 calc GR . . . .
HF H 0.377919 1.086696 0.569214 0.055 Uiso 1 1 calc GR . . . .
HG H 0.370333 1.061191 0.532342 0.055 Uiso 1 1 calc GR . . . .
C03Q C 0.61371(11) 0.1462(5) 0.70926(8) 0.0321(8) Uani 1 1 d . . . . .
H03V H 0.638961 0.112070 0.698287 0.048 Uiso 1 1 calc GR . . . .
H03W H 0.591487 0.051616 0.704487 0.048 Uiso 1 1 calc GR . . . .
H03X H 0.620530 0.147644 0.731763 0.048 Uiso 1 1 calc GR . . . .
C03R C -0.04462(10) 0.1814(5) 1.00342(7) 0.0286(8) Uani 1 1 d . . . . .
H5AA H -0.058293 0.078942 1.014783 0.043 Uiso 1 1 calc GR . . . .
HH H -0.054451 0.305949 1.010656 0.043 Uiso 1 1 calc GR . . . .
HI H -0.013966 0.172541 1.007176 0.043 Uiso 1 1 calc GR . . . .
C03S C 0.71727(10) 1.0531(5) 0.55010(9) 0.0358(8) Uani 1 1 d . . . . .
H03Z H 0.747900 1.051674 0.548154 0.054 Uiso 1 1 calc GR . . . .
HJ H 0.710436 1.133025 0.567896 0.054 Uiso 1 1 calc GR . . . .
HK H 0.703510 1.105535 0.531016 0.054 Uiso 1 1 calc GR . . . .
C03T C -0.00537(10) 0.0076(6) 0.79983(8) 0.0407(9) Uani 1 1 d . . . . .
H03D H -0.002931 0.016170 0.822615 0.061 Uiso 1 1 calc GR . . . .
H03F H -0.023287 -0.101671 0.793644 0.061 Uiso 1 1 calc GR . . . .
H03G H -0.017991 0.125705 0.791271 0.061 Uiso 1 1 calc GR . . . .
C03U C 0.33620(11) 0.4684(6) 0.70363(9) 0.0473(10) Uani 1 1 d . . . . .
H03O H 0.335378 0.477247 0.680851 0.071 Uiso 1 1 calc GR . . . .
H03P H 0.353237 0.357519 0.710429 0.071 Uiso 1 1 calc GR . . . .
H03Q H 0.348732 0.585305 0.712691 0.071 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
Cl00 C02M 1.743(3) . ?
Cl1 C01Z 1.743(3) . ?
Cl2 C020 1.737(3) . ?
S004 O00E 1.429(2) . ?
S004 O00F 1.435(2) . ?
S004 N00Y 1.630(2) . ?
S004 C03O 1.759(3) . ?
S005 O00D 1.430(2) . ?
S005 O00G 1.434(2) . ?
S005 N00W 1.627(2) . ?
S005 C03N 1.761(3) . ?
S006 O00H 1.434(2) . ?
S006 O00J 1.430(2) . ?
S006 N00V 1.625(3) . ?
S006 C03R 1.759(3) . ?
S007 O00I 1.435(2) . ?
S007 O00K 1.434(2) . ?
S007 N00P 1.634(2) . ?
S007 C03B 1.755(3) . ?
S008 O00L 1.432(2) . ?
S008 O00N 1.437(2) . ?
S008 N00Q 1.636(2) . ?
S008 C03T 1.758(3) . ?
S009 O00M 1.430(2) . ?
S009 O00O 1.433(2) . ?
S009 N00R 1.639(3) . ?
S009 C03U 1.752(4) . ?
Cl3 C02W 1.746(3) . ?
Cl4 C02A 1.747(3) . ?
Cl5 C035 1.749(3) . ?
N00P C012 1.436(3) . ?
N00P C03Q 1.476(4) . ?
N00Q C011 1.435(3) . ?
N00Q C03K 1.481(4) . ?
N00R C026 1.438(3) . ?
N00R C03M 1.470(4) . ?
N00S C012 1.359(4) . ?
N00S C020 1.304(4) . ?
N00T C011 1.364(4) . ?
N00T C02M 1.302(4) . ?
N00U C01Z 1.306(4) . ?
N00U C026 1.359(4) . ?
N00V C027 1.438(4) . ?
N00V C03L 1.467(4) . ?
N00W C01U 1.436(4) . ?
N00W C03P 1.468(4) . ?
N00X C01B 1.364(4) . ?
N00X C02W 1.302(4) . ?
N00Y C01B 1.437(4) . ?
N00Y C03S 1.470(4) . ?
N00Z C01U 1.363(4) . ?
N00Z C02A 1.304(4) . ?
N010 C027 1.357(4) . ?
N010 C035 1.302(4) . ?
C011 C015 1.372(4) . ?
C012 C016 1.375(4) . ?
C013 C01E 1.420(4) . ?
C013 C01N 1.415(4) . ?
C013 C020 1.416(4) . ?
C014 C016 1.498(4) . ?
C014 C02C 1.390(4) . ?
C014 C02O 1.388(4) . ?
C015 C01D 1.488(4) . ?
C015 C01G 1.438(4) . ?
C016 C01E 1.427(4) . ?
C017 C01F 1.366(4) . ?
C017 C02D 1.403(5) . ?
C018 C01P 1.404(4) . ?
C018 C01Y 1.493(4) . ?
C018 C02H 1.392(4) . ?
C019 C025 1.494(4) . ?
C019 C02L 1.387(4) . ?
C019 C038 1.384(4) . ?
C01A C01C 1.418(4) . ?
C01A C01J 1.420(4) . ?
C01A C02W 1.417(4) . ?
C01B C01Y 1.374(4) . ?
C01C C02R 1.369(4) . ?
C01D C02Q 1.391(4) . ?
C01D C037 1.394(4) . ?
C01E C021 1.417(4) . ?
C01F C01S 1.420(4) . ?
C01G C01S 1.411(4) . ?
C01G C01X 1.419(4) . ?
C01H C01I 1.421(4) . ?
C01H C01M 1.420(4) . ?
C01H C02A 1.414(4) . ?
C01I C025 1.426(4) . ?
C01I C02B 1.418(4) . ?
C01J C01Q 1.411(4) . ?
C01J C01Y 1.438(4) . ?
C01K C028 1.421(4) . ?
C01K C02G 1.415(4) . ?
C01K C035 1.420(4) . ?
C01L C01T 1.493(4) . ?
C01L C033 1.387(4) . ?
C01L C03F 1.388(4) . ?
C01M C02I 1.371(4) . ?
C01N C02F 1.367(4) . ?
C01O C01R 1.414(4) . ?
C01O C01Z 1.416(4) . ?
C01O C02N 1.418(4) . ?
C01P C029 1.389(4) . ?
C01Q C01W 1.368(4) . ?
C01R C01T 1.431(4) . ?
C01R C023 1.419(4) . ?
C01S C02M 1.423(4) . ?
C01T C026 1.379(4) . ?
C01U C025 1.374(4) . ?
C01V C022 1.493(4) . ?
C01V C02E 1.391(4) . ?
C01V C02X 1.392(4) . ?
C01W C02R 1.409(4) . ?
C01X C02D 1.365(4) . ?
C021 C02P 1.369(4) . ?
C022 C027 1.372(4) . ?
C022 C028 1.434(4) . ?
C023 C02J 1.368(4) . ?
C024 C028 1.418(4) . ?
C024 C039 1.365(4) . ?
C029 C02S 1.389(4) . ?
C02B C032 1.362(4) . ?
C02C C02T 1.392(4) . ?
C02E C02V 1.388(4) . ?
C02F C02P 1.406(5) . ?
C02G C031 1.375(4) . ?
C02H C02Y 1.390(4) . ?
C02I C032 1.411(4) . ?
C02J C030 1.396(5) . ?
C02K C03C 1.381(4) . ?
C02K C03H 1.371(4) . ?
C02L C03H 1.396(4) . ?
C02N C030 1.368(4) . ?
C02O C03D 1.391(4) . ?
C02Q C034 1.386(4) . ?
C02S C02Y 1.375(4) . ?
C02T C02U 1.387(4) . ?
C02U C03D 1.377(4) . ?
C02V C02Z 1.384(4) . ?
C02X C03G 1.394(4) . ?
C02Z C03G 1.370(4) . ?
C031 C039 1.409(4) . ?
C033 C03I 1.390(4) . ?
C034 C036 1.382(5) . ?
C036 C03E 1.392(5) . ?
C037 C03E 1.394(4) . ?
C038 C03C 1.384(4) . ?
C03A C03I 1.380(5) . ?
C03A C03J 1.381(5) . ?
C03F C03J 1.385(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
O00E S004 O00F 119.33(13) . . ?
O00E S004 N00Y 106.75(13) . . ?
O00E S004 C03O 108.64(14) . . ?
O00F S004 N00Y 106.82(13) . . ?
O00F S004 C03O 107.12(15) . . ?
N00Y S004 C03O 107.69(14) . . ?
O00D S005 O00G 119.86(13) . . ?
O00D S005 N00W 106.20(13) . . ?
O00D S005 C03N 108.70(14) . . ?
O00G S005 N00W 106.74(13) . . ?
O00G S005 C03N 107.34(15) . . ?
N00W S005 C03N 107.41(14) . . ?
O00H S006 N00V 106.50(13) . . ?
O00H S006 C03R 108.73(14) . . ?
O00J S006 O00H 119.43(14) . . ?
O00J S006 N00V 106.97(13) . . ?
O00J S006 C03R 107.26(15) . . ?
N00V S006 C03R 107.41(15) . . ?
O00I S007 N00P 106.68(13) . . ?
O00I S007 C03B 107.79(14) . . ?
O00K S007 O00I 119.31(13) . . ?
O00K S007 N00P 106.18(12) . . ?
O00K S007 C03B 107.95(16) . . ?
N00P S007 C03B 108.56(15) . . ?
O00L S008 O00N 119.72(14) . . ?
O00L S008 N00Q 105.80(13) . . ?
O00L S008 C03T 108.11(17) . . ?
O00N S008 N00Q 106.86(13) . . ?
O00N S008 C03T 107.70(15) . . ?
N00Q S008 C03T 108.20(16) . . ?
O00M S009 O00O 119.31(14) . . ?
O00M S009 N00R 106.35(13) . . ?
O00M S009 C03U 108.26(18) . . ?
O00O S009 N00R 107.01(14) . . ?
O00O S009 C03U 108.00(16) . . ?
N00R S009 C03U 107.36(16) . . ?
C012 N00P S007 119.40(19) . . ?
C012 N00P C03Q 114.4(2) . . ?
C03Q N00P S007 117.8(2) . . ?
C011 N00Q S008 117.8(2) . . ?
C011 N00Q C03K 115.7(2) . . ?
C03K N00Q S008 117.04(19) . . ?
C026 N00R S009 117.6(2) . . ?
C026 N00R C03M 115.4(2) . . ?
C03M N00R S009 117.6(2) . . ?
C020 N00S C012 117.9(2) . . ?
C02M N00T C011 117.6(3) . . ?
C01Z N00U C026 117.7(2) . . ?
C027 N00V S006 120.2(2) . . ?
C027 N00V C03L 115.2(2) . . ?
C03L N00V S006 118.5(2) . . ?
C01U N00W S005 119.8(2) . . ?
C01U N00W C03P 114.8(2) . . ?
C03P N00W S005 118.6(2) . . ?
C02W N00X C01B 117.3(3) . . ?
C01B N00Y S004 119.8(2) . . ?
C01B N00Y C03S 115.3(2) . . ?
C03S N00Y S004 118.8(2) . . ?
C02A N00Z C01U 117.5(3) . . ?
C035 N010 C027 117.2(3) . . ?
N00T C011 N00Q 115.8(2) . . ?
N00T C011 C015 124.4(3) . . ?
C015 C011 N00Q 119.7(3) . . ?
N00S C012 N00P 116.0(2) . . ?
N00S C012 C016 124.2(3) . . ?
C016 C012 N00P 119.7(3) . . ?
C01N C013 C01E 120.0(3) . . ?
C020 C013 C01E 116.4(3) . . ?
C020 C013 C01N 123.7(3) . . ?
C02C C014 C016 120.1(3) . . ?
C02O C014 C016 120.9(3) . . ?
C02O C014 C02C 119.0(3) . . ?
C011 C015 C01D 122.7(3) . . ?
C011 C015 C01G 117.2(3) . . ?
C01G C015 C01D 120.1(3) . . ?
C012 C016 C014 121.5(3) . . ?
C012 C016 C01E 117.4(3) . . ?
C01E C016 C014 121.1(3) . . ?
C01F C017 C02D 120.3(3) . . ?
C01P C018 C01Y 119.5(3) . . ?
C02H C018 C01P 119.0(3) . . ?
C02H C018 C01Y 121.5(3) . . ?
C02L C019 C025 121.6(3) . . ?
C038 C019 C025 119.6(3) . . ?
C038 C019 C02L 118.8(3) . . ?
C01C C01A C01J 120.2(3) . . ?
C02W C01A C01C 123.9(3) . . ?
C02W C01A C01J 115.9(3) . . ?
N00X C01B N00Y 116.0(2) . . ?
N00X C01B C01Y 124.4(3) . . ?
C01Y C01B N00Y 119.4(3) . . ?
C02R C01C C01A 120.0(3) . . ?
C02Q C01D C015 119.8(3) . . ?
C02Q C01D C037 118.7(3) . . ?
C037 C01D C015 121.4(3) . . ?
C013 C01E C016 119.1(3) . . ?
C021 C01E C013 117.9(3) . . ?
C021 C01E C016 123.0(3) . . ?
C017 C01F C01S 119.8(3) . . ?
C01S C01G C015 119.4(3) . . ?
C01S C01G C01X 118.3(3) . . ?
C01X C01G C015 122.4(3) . . ?
C01M C01H C01I 120.3(3) . . ?
C02A C01H C01I 115.8(3) . . ?
C02A C01H C01M 123.8(3) . . ?
C01H C01I C025 119.2(3) . . ?
C02B C01I C01H 117.9(3) . . ?
C02B C01I C025 122.8(3) . . ?
C01A C01J C01Y 119.1(3) . . ?
C01Q C01J C01A 118.3(3) . . ?
C01Q C01J C01Y 122.6(3) . . ?
C02G C01K C028 120.4(3) . . ?
C02G C01K C035 124.1(3) . . ?
C035 C01K C028 115.5(3) . . ?
C033 C01L C01T 119.5(3) . . ?
C033 C01L C03F 118.7(3) . . ?
C03F C01L C01T 121.8(3) . . ?
C02I C01M C01H 119.8(3) . . ?
C02F C01N C013 120.4(3) . . ?
C01R C01O C01Z 116.2(3) . . ?
C01R C01O C02N 119.7(3) . . ?
C01Z C01O C02N 124.1(3) . . ?
C029 C01P C018 119.5(3) . . ?
C01W C01Q C01J 120.3(3) . . ?
C01O C01R C01T 119.5(3) . . ?
C01O C01R C023 118.3(3) . . ?
C023 C01R C01T 122.3(3) . . ?
C01F C01S C02M 123.8(3) . . ?
C01G C01S C01F 120.0(3) . . ?
C01G C01S C02M 116.1(3) . . ?
C01R C01T C01L 120.7(3) . . ?
C026 C01T C01L 122.1(3) . . ?
C026 C01T C01R 117.1(3) . . ?
N00Z C01U N00W 116.2(3) . . ?
N00Z C01U C025 124.0(3) . . ?
C025 C01U N00W 119.7(3) . . ?
C02E C01V C022 120.2(3) . . ?
C02E C01V C02X 118.9(3) . . ?
C02X C01V C022 120.9(3) . . ?
C01Q C01W C02R 121.6(3) . . ?
C02D C01X C01G 120.5(3) . . ?
C01B C01Y C018 120.9(3) . . ?
C01B C01Y C01J 117.3(3) . . ?
C01J C01Y C018 121.7(3) . . ?
N00U C01Z Cl1 116.2(2) . . ?
N00U C01Z C01O 125.2(3) . . ?
C01O C01Z Cl1 118.6(2) . . ?
N00S C020 Cl2 116.4(2) . . ?
N00S C020 C013 124.9(3) . . ?
C013 C020 Cl2 118.6(2) . . ?
C02P C021 C01E 120.9(3) . . ?
C027 C022 C01V 120.8(3) . . ?
C027 C022 C028 117.5(3) . . ?
C028 C022 C01V 121.7(3) . . ?
C02J C023 C01R 120.3(3) . . ?
C039 C024 C028 120.3(3) . . ?
C01I C025 C019 121.3(3) . . ?
C01U C025 C019 121.0(3) . . ?
C01U C025 C01I 117.7(3) . . ?
N00U C026 N00R 116.4(2) . . ?
N00U C026 C01T 124.3(3) . . ?
C01T C026 N00R 119.3(3) . . ?
N010 C027 N00V 116.3(3) . . ?
N010 C027 C022 124.5(3) . . ?
C022 C027 N00V 119.0(3) . . ?
C01K C028 C022 119.1(3) . . ?
C024 C028 C01K 118.2(3) . . ?
C024 C028 C022 122.6(3) . . ?
C01P C029 C02S 121.1(3) . . ?
N00Z C02A Cl4 115.7(2) . . ?
N00Z C02A C01H 125.7(3) . . ?
C01H C02A Cl4 118.6(2) . . ?
C032 C02B C01I 120.7(3) . . ?
C014 C02C C02T 120.2(3) . . ?
C01X C02D C017 120.9(3) . . ?
C02V C02E C01V 120.1(3) . . ?
C01N C02F C02P 120.0(3) . . ?
C031 C02G C01K 119.5(3) . . ?
C02Y C02H C018 120.5(3) . . ?
C01M C02I C032 119.9(3) . . ?
C023 C02J C030 121.3(3) . . ?
C03H C02K C03C 119.6(3) . . ?
C019 C02L C03H 120.0(3) . . ?
N00T C02M Cl00 115.9(2) . . ?
N00T C02M C01S 125.3(3) . . ?
C01S C02M Cl00 118.7(2) . . ?
C030 C02N C01O 120.4(3) . . ?
C014 C02O C03D 120.6(3) . . ?
C021 C02P C02F 120.8(3) . . ?
C034 C02Q C01D 120.9(3) . . ?
C01C C02R C01W 119.6(3) . . ?
C02Y C02S C029 119.3(3) . . ?
C02U C02T C02C 120.3(3) . . ?
C03D C02U C02T 119.5(3) . . ?
C02Z C02V C02E 120.5(3) . . ?
N00X C02W Cl3 115.5(2) . . ?
N00X C02W C01A 125.9(3) . . ?
C01A C02W Cl3 118.6(2) . . ?
C01V C02X C03G 120.4(3) . . ?
C02S C02Y C02H 120.6(3) . . ?
C03G C02Z C02V 119.8(3) . . ?
C02N C030 C02J 119.9(3) . . ?
C02G C031 C039 120.1(3) . . ?
C02B C032 C02I 121.2(3) . . ?
C01L C033 C03I 120.7(3) . . ?
C036 C034 C02Q 120.2(3) . . ?
N010 C035 Cl5 115.9(2) . . ?
N010 C035 C01K 126.1(3) . . ?
C01K C035 Cl5 118.0(2) . . ?
C034 C036 C03E 119.9(3) . . ?
C01D C037 C03E 120.7(3) . . ?
C019 C038 C03C 120.9(3) . . ?
C024 C039 C031 121.3(3) . . ?
C03I C03A C03J 120.0(3) . . ?
C02K C03C C038 120.1(3) . . ?
C02U C03D C02O 120.3(3) . . ?
C036 C03E C037 119.6(3) . . ?
C03J C03F C01L 120.6(3) . . ?
C02Z C03G C02X 120.3(3) . . ?
C02K C03H C02L 120.6(3) . . ?
C03A C03I C033 119.8(3) . . ?
C03A C03J C03F 120.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
