# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cmrv-sk-969_mo
_database_code_depnum_ccdc_archive 'CCDC 2298650'
loop_
_audit_author_name
_audit_author_address
'Akshay Nair'
;IIT Bombay
India
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C29 H21 Br N2 O3 S), 4(C2 H6 O S)'
_chemical_formula_sum            'C124 H108 Br4 N8 O16 S8'
_chemical_formula_weight         2542.30
_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'
Br Br -0.2901 2.4595 '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                   13.7999(4)
_cell_length_b                   15.4016(4)
_cell_length_c                   27.5518(8)
_cell_angle_alpha                87.085(2)
_cell_angle_beta                 81.887(2)
_cell_angle_gamma                82.628(2)
_cell_volume                     5746.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32120
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.3780
_cell_measurement_theta_min      2.0460
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            110921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.502
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   1.00    8.00    --  -20.00 -72.00 -36.00  129
  2  ω    -94.00  19.00   1.00    8.00    --  -20.00 -72.00-180.00  113
  3  ω    -35.00  70.00   1.00    8.00    --  -20.00   0.00 108.00  105
  4  ω    -35.00  19.00   1.00    8.00    --  -20.00 -72.00  36.00   54
  5  ω    -39.00  -9.00   1.00    8.00    --  -20.00 -72.00-108.00   30
  6  ω    -53.00 -23.00   1.00    8.00    --  -20.00 -72.00 108.00   30
  7  ω    -59.00  70.00   1.00    8.00    --  -20.00  72.00-108.00  129
  8  ω    -59.00  31.00   1.00    8.00    --  -20.00  72.00  36.00   90
  9  ω    -59.00  31.00   1.00    8.00    --  -20.00  72.00-180.00   90
 10  ω    -56.00  30.00   1.00    8.00    --  -20.00  72.00 -36.00   86
 11  ω    -59.00  -6.00   1.00    8.00    --  -20.00  72.00 108.00   53
 12  ω    -39.00  -8.00   1.00    8.00    --  -20.00   0.00-180.00   31
 13  ω   -110.00 -42.00   1.00    8.00    --  -20.00   0.00 -36.00   68
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451490000
_diffrn_orient_matrix_UB_12      -0.0176140000
_diffrn_orient_matrix_UB_13      0.0082091000
_diffrn_orient_matrix_UB_21      -0.0110996000
_diffrn_orient_matrix_UB_22      0.0271694000
_diffrn_orient_matrix_UB_23      0.0205756000
_diffrn_orient_matrix_UB_31      -0.0239788000
_diffrn_orient_matrix_UB_32      -0.0333228000
_diffrn_orient_matrix_UB_33      0.0136470000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13424
_reflns_number_total             20237
_reflns_odcompleteness_completeness 92.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.648
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         20237
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.041
_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)+(0.1487P)²+9.5240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 C010(H010), C013(H013), C017(H017), C01D(H01D), C01K(H01K), C01U(H01U),
 C025(H025), C02K(H02K)
3.b Secondary CH2 refined with riding coordinates:
 C01N(H01A,H01B), C01T(H01C,H01E), C022(H02C,H02D), C02D(H02A,H02B)
3.c Aromatic/amide H refined with riding coordinates:
 N00L(H00L), N00M(H00M), N00N(H00N), N00Q(H00Q), C01G(H01G), C01O(H01O),
 C01P(H01P), C01S(H01S), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C024(H024), C026(H026), C028(H028), C029(H029), C02C(H02E), C02E(H02G),
 C02F(H02F), C02I(H02I), C02L(H02L), C02N(H02N), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C036(H036), C038(H038),
 C039(H039), C03A(H03A), C03C(H03C), C03D(H03D), C03E(H03E), C03G(H03G),
 C03H(H03H), C03I(H03I), C03K(H03K), C03L(H03L), C03M(H03M), C03N(H03N),
 C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T),
 C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z),
 C040(H040), C041(H041), C042(H042), C043(H043), C044(H044), C045(H045),
 C046(H046), C047(H047)
3.d Idealised Me refined as rotating group:
 C048(H04A,H04B,H04C), C049(H04G,H04H,H04I), C04A(H04J,H04K,H04L), C04B(H04D,
 H04E,H04F), C04C(H04M,H04N,H04O), C04F(H04P,H04Q,H04R), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C)
;
_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
Br01 Br 0.06830(6) -0.33262(5) -0.00618(3) 0.0428(2) Uani 1 1 d . . . . .
Br02 Br 0.41419(6) -0.04186(4) 0.22419(3) 0.0436(2) Uani 1 1 d . . . . .
Br03 Br 0.57898(6) -0.33866(5) 0.50204(3) 0.0448(2) Uani 1 1 d . . . . .
Br04 Br 0.02507(6) 1.04994(5) 0.26211(3) 0.0516(3) Uani 1 1 d . . . . .
S005 S 0.19283(10) 0.66431(9) 0.18488(5) 0.0186(3) Uani 1 1 d . . . . .
S006 S 0.29794(10) 0.34126(9) 0.31429(5) 0.0182(3) Uani 1 1 d . . . . .
S007 S 0.84012(11) -0.06125(9) 0.56901(5) 0.0206(3) Uani 1 1 d . . . . .
S008 S 0.32724(11) -0.06080(9) 0.06812(5) 0.0206(3) Uani 1 1 d . . . . .
S009 S 0.75500(13) 0.77702(11) 0.34204(6) 0.0313(4) Uani 1 1 d . . . . .
S00A S 0.73783(14) 0.22389(12) 0.15559(7) 0.0388(4) Uani 1 1 d . . . . .
S00B S 0.46029(15) -0.01971(13) 0.42250(7) 0.0439(5) Uani 1 1 d . . . . .
O00D O 0.2266(3) 0.6157(2) 0.29711(14) 0.0194(9) Uani 1 1 d . . . . .
O00E O 0.4222(3) 0.6176(2) 0.09079(13) 0.0200(9) Uani 1 1 d . . . . .
O00F O 0.2667(3) 0.3870(2) 0.20191(13) 0.0187(9) Uani 1 1 d . . . . .
O00G O 0.0708(3) 0.3830(2) 0.40681(14) 0.0207(9) Uani 1 1 d . . . . .
O00H O 0.9385(3) -0.0608(2) 0.45482(14) 0.0226(9) Uani 1 1 d . . . . .
O00I O 1.0170(3) 0.2019(2) 0.35173(14) 0.0214(9) Uani 1 1 d . . . . .
O00J O 0.4388(3) -0.0656(2) -0.04416(14) 0.0238(9) Uani 1 1 d . . . . .
O00K O 0.5321(3) 0.1982(2) -0.14639(14) 0.0229(9) Uani 1 1 d . . . . .
N00L N 0.4510(3) 0.6240(3) 0.16865(16) 0.0137(10) Uani 1 1 d . . . . .
H00L H 0.4716 0.6753 0.1608 0.016 Uiso 1 1 calc R . . . .
N00M N 0.4650(3) 0.2339(3) -0.06933(16) 0.0160(10) Uani 1 1 d . . . . .
H00M H 0.4888 0.2845 -0.0744 0.019 Uiso 1 1 calc R . . . .
N00N N 0.0400(3) 0.3783(3) 0.32856(16) 0.0153(10) Uani 1 1 d . . . . .
H00N H 0.0173 0.3277 0.3359 0.018 Uiso 1 1 calc R . . . .
O00O O 0.8348(3) 0.7525(3) 0.30082(17) 0.0393(12) Uani 1 1 d . . . . .
N00P N 0.4018(3) 0.4622(3) 0.19260(15) 0.0134(9) Uani 1 1 d . . . . .
N00Q N 0.9566(3) 0.2368(3) 0.42994(16) 0.0172(10) Uani 1 1 d . . . . .
H00Q H 0.9795 0.2876 0.4243 0.021 Uiso 1 1 calc R . . . .
N00R N 0.0907(3) 0.5404(3) 0.30582(16) 0.0134(10) Uani 1 1 d . . . . .
O00S O -0.2030(3) 0.3606(3) 0.26998(19) 0.0393(12) Uani 1 1 d . . . . .
N00T N 0.3851(3) 0.0816(3) -0.05312(16) 0.0159(10) Uani 1 1 d . . . . .
N00U N 0.8786(3) 0.0847(3) 0.44804(16) 0.0157(10) Uani 1 1 d . . . . .
O00V O 0.6958(3) 0.6439(3) 0.2242(2) 0.0430(13) Uani 1 1 d . . . . .
O00W O 0.6560(4) 0.2393(3) 0.19741(19) 0.0452(13) Uani 1 1 d . . . . .
O00X O 0.7519(4) 0.4265(3) 0.4762(2) 0.0585(16) Uani 1 1 d . . . . .
O00Y O 0.2536(4) 0.4244(3) -0.0258(2) 0.0568(16) Uani 1 1 d . . . . .
C00Z C 0.3338(4) 0.4152(3) 0.21798(19) 0.0128(11) Uani 1 1 d . . . . .
C010 C 0.4471(4) 0.5952(3) 0.22069(19) 0.0144(11) Uani 1 1 d . . . . .
H010 H 0.3799 0.6145 0.2383 0.017 Uiso 1 1 calc R . . . .
C011 C 0.0209(4) 0.5786(3) 0.3915(2) 0.0162(12) Uani 1 1 d . . . . .
C012 C 0.4734(4) 0.4680(4) 0.31884(19) 0.0162(12) Uani 1 1 d . . . . .
C013 C 0.9098(4) 0.2199(3) 0.48079(19) 0.0139(11) Uani 1 1 d . . . . .
H013 H 0.9614 0.1928 0.5009 0.017 Uiso 1 1 calc R . . . .
C014 C 0.4750(4) 0.4221(3) 0.10796(19) 0.0141(11) Uani 1 1 d . . . . .
C015 C 0.2556(4) 0.1513(3) 0.0702(2) 0.0189(12) Uani 1 1 d . . . . .
C016 C 0.4310(4) 0.4543(3) 0.27379(19) 0.0145(12) Uani 1 1 d . . . . .
C017 C 0.0452(4) 0.4080(3) 0.27712(19) 0.0147(11) Uani 1 1 d . . . . .
H017 H 0.1126 0.3889 0.2597 0.018 Uiso 1 1 calc R . . . .
C018 C 0.3311(4) 0.2375(4) 0.2869(2) 0.0201(13) Uani 1 1 d . . . . .
C019 C 0.0658(4) 0.4190(3) 0.3659(2) 0.0145(12) Uani 1 1 d . . . . .
C01A C 0.0202(4) 0.5366(4) 0.1796(2) 0.0180(12) Uani 1 1 d . . . . .
C01B C 0.7722(4) -0.1368(4) 0.5454(2) 0.0180(12) Uani 1 1 d . . . . .
C01C C 0.4271(4) 0.5815(3) 0.1324(2) 0.0160(12) Uani 1 1 d . . . . .
C01D C 0.4126(4) 0.2175(3) -0.0198(2) 0.0173(12) Uani 1 1 d . . . . .
H01D H 0.4613 0.1904 0.0020 0.021 Uiso 1 1 calc R . . . .
C01E C 0.8932(4) 0.0063(4) 0.47196(19) 0.0153(12) Uani 1 1 d . . . . .
C01F C 0.7663(4) 0.1488(3) 0.5749(2) 0.0172(12) Uani 1 1 d . . . . .
C01G C 0.0554(4) 0.7845(4) 0.2386(2) 0.0211(13) Uani 1 1 d . . . . .
H01G H 0.0176 0.7375 0.2478 0.025 Uiso 1 1 calc R . . . .
C01H C 0.1465(4) 0.7693(4) 0.2091(2) 0.0192(12) Uani 1 1 d . . . . .
C01I C 0.1585(4) 0.5879(3) 0.2809(2) 0.0147(11) Uani 1 1 d . . . . .
C01J C 0.2628(4) -0.1357(4) 0.0427(2) 0.0197(13) Uani 1 1 d . . . . .
C01K C 0.4052(4) 0.4876(3) 0.14088(18) 0.0130(11) Uani 1 1 d . . . . .
H01K H 0.3374 0.4860 0.1323 0.016 Uiso 1 1 calc R . . . .
C01L C 0.3069(4) 0.1056(3) 0.02597(19) 0.0142(11) Uani 1 1 d . . . . .
C01M C 0.0617(4) 0.5497(3) 0.22502(19) 0.0160(12) Uani 1 1 d . . . . .
C01N C 0.5232(4) 0.6381(4) 0.2430(2) 0.0175(12) Uani 1 1 d . . . . .
H01A H 0.5144 0.7019 0.2354 0.021 Uiso 1 1 calc R . . . .
H01B H 0.5120 0.6294 0.2792 0.021 Uiso 1 1 calc R . . . .
C01O C 0.2011(5) 0.8385(4) 0.1952(2) 0.0239(13) Uani 1 1 d . . . . .
H01O H 0.2639 0.8283 0.1758 0.029 Uiso 1 1 calc R . . . .
C01P C 0.4236(4) 0.2142(4) 0.2607(2) 0.0207(13) Uani 1 1 d . . . . .
H01P H 0.4704 0.2551 0.2559 0.025 Uiso 1 1 calc R . . . .
C01Q C 0.3590(4) 0.4064(3) 0.26917(19) 0.0134(11) Uani 1 1 d . . . . .
C01R C 0.3933(4) 0.0034(4) -0.0280(2) 0.0188(12) Uani 1 1 d . . . . .
C01S C -0.0810(4) 0.5414(3) 0.29097(19) 0.0145(11) Uani 1 1 d . . . . .
H01S H -0.0973 0.5996 0.3021 0.017 Uiso 1 1 calc R . . . .
C01T C -0.0306(4) 0.3664(4) 0.2539(2) 0.0172(12) Uani 1 1 d . . . . .
H01C H -0.0182 0.3756 0.2179 0.021 Uiso 1 1 calc R . . . .
H01E H -0.0223 0.3025 0.2612 0.021 Uiso 1 1 calc R . . . .
C01U C 0.0879(4) 0.5136(3) 0.35799(19) 0.0147(11) Uani 1 1 d . . . . .
H01U H 0.1562 0.5143 0.3661 0.018 Uiso 1 1 calc R . . . .
C01V C 0.8329(4) 0.1558(3) 0.47958(19) 0.0153(12) Uani 1 1 d . . . . .
C01W C 0.4665(4) 0.4948(3) 0.22367(19) 0.0146(11) Uani 1 1 d . . . . .
C01X C 0.5732(4) 0.4610(4) 0.20736(19) 0.0173(12) Uani 1 1 d . . . . .
H01X H 0.5895 0.4025 0.1967 0.021 Uiso 1 1 calc R . . . .
C01Y C 0.0237(4) 0.6678(4) 0.3811(2) 0.0222(13) Uani 1 1 d . . . . .
H01Y H 0.0649 0.6861 0.3529 0.027 Uiso 1 1 calc R . . . .
C01Z C 0.2454(4) 0.1978(4) -0.0433(2) 0.0180(12) Uani 1 1 d . . . . .
H01Z H 0.2044 0.1624 -0.0563 0.022 Uiso 1 1 calc R . . . .
C020 C 0.6641(4) -0.1786(4) 0.4923(2) 0.0241(13) Uani 1 1 d . . . . .
H020 H 0.6291 -0.1663 0.4650 0.029 Uiso 1 1 calc R . . . .
C021 C 0.3359(4) 0.1538(3) -0.02300(19) 0.0159(12) Uani 1 1 d . . . . .
C022 C 0.8636(4) 0.3076(4) 0.5018(2) 0.0203(13) Uani 1 1 d . . . . .
H02C H 0.9136 0.3490 0.4969 0.024 Uiso 1 1 calc R . . . .
H02D H 0.8440 0.2994 0.5375 0.024 Uiso 1 1 calc R . . . .
C023 C 0.1338(4) 0.5968(3) 0.22967(19) 0.0150(12) Uani 1 1 d . . . . .
C024 C 0.2621(4) 0.1770(4) 0.2949(2) 0.0217(13) Uani 1 1 d . . . . .
H024 H 0.1987 0.1929 0.3128 0.026 Uiso 1 1 calc R . . . .
C025 C 0.9176(4) 0.1021(4) 0.3968(2) 0.0163(12) Uani 1 1 d . . . . .
H025 H 0.9693 0.0523 0.3868 0.020 Uiso 1 1 calc R . . . .
C026 C 0.4715(4) 0.3336(4) 0.1184(2) 0.0228(13) Uani 1 1 d . . . . .
H026 H 0.4274 0.3159 0.1457 0.027 Uiso 1 1 calc R . . . .
C027 C 0.0258(4) 0.5086(3) 0.27490(19) 0.0138(11) Uani 1 1 d . . . . .
C028 C 0.5697(4) 0.4326(4) 0.3245(2) 0.0230(13) Uani 1 1 d . . . . .
H028 H 0.6095 0.3998 0.2991 0.028 Uiso 1 1 calc R . . . .
C029 C 0.1615(5) 0.1978(4) 0.0714(2) 0.0250(14) Uani 1 1 d . . . . .
H029 H 0.1280 0.1996 0.0434 0.030 Uiso 1 1 calc R . . . .
C02A C 0.8111(4) 0.1066(3) 0.52895(19) 0.0147(11) Uani 1 1 d . . . . .
C02B C 0.9685(4) 0.1851(4) 0.3917(2) 0.0172(12) Uani 1 1 d . . . . .
C02C C 0.6730(4) 0.1973(4) 0.5805(2) 0.0250(14) Uani 1 1 d . . . . .
H02E H 0.6361 0.2054 0.5537 0.030 Uiso 1 1 calc R . . . .
C02D C 0.3649(5) 0.3053(4) 0.0002(2) 0.0225(13) Uani 1 1 d . . . . .
H02A H 0.3430 0.2975 0.0358 0.027 Uiso 1 1 calc R . . . .
H02B H 0.4149 0.3467 -0.0039 0.027 Uiso 1 1 calc R . . . .
C02E C 0.7392(4) 0.2002(4) 0.4622(2) 0.0206(13) Uani 1 1 d . . . . .
H02G H 0.6955 0.1647 0.4514 0.025 Uiso 1 1 calc R . . . .
C02F C 0.2629(4) -0.2182(4) 0.0648(2) 0.0231(13) Uani 1 1 d . . . . .
H02F H 0.3022 -0.2342 0.0903 0.028 Uiso 1 1 calc R . . . .
C02G C 0.4805(4) 0.1809(3) -0.1072(2) 0.0169(12) Uani 1 1 d . . . . .
C02H C 0.6282(4) 0.6007(4) 0.2240(2) 0.0213(13) Uani 1 1 d . . . . .
C02I C 0.7198(4) -0.1174(4) 0.5063(2) 0.0236(13) Uani 1 1 d . . . . .
H02I H 0.7218 -0.0625 0.4891 0.028 Uiso 1 1 calc R . . . .
C02J C 0.8382(4) 0.1030(4) 0.3636(2) 0.0221(13) Uani 1 1 d . . . . .
C02K C 0.4331(4) 0.0964(4) -0.10324(19) 0.0179(12) Uani 1 1 d . . . . .
H02K H 0.4879 0.0475 -0.1098 0.021 Uiso 1 1 calc R . . . .
C02L C 0.3034(5) 0.1480(4) 0.1118(2) 0.0229(13) Uani 1 1 d . . . . .
H02L H 0.3666 0.1152 0.1119 0.027 Uiso 1 1 calc R . . . .
C02M C 0.1509(4) -0.2543(4) 0.0125(2) 0.0252(14) Uani 1 1 d . . . . .
C02N C 0.7706(5) -0.2178(4) 0.5703(2) 0.0224(13) Uani 1 1 d . . . . .
H02N H 0.8082 -0.2313 0.5966 0.027 Uiso 1 1 calc R . . . .
C02O C 0.3371(4) 0.0207(4) 0.0221(2) 0.0187(12) Uani 1 1 d . . . . .
C02P C -0.1531(4) 0.4926(4) 0.2903(2) 0.0204(13) Uani 1 1 d . . . . .
H02P H -0.2186 0.5164 0.3021 0.025 Uiso 1 1 calc R . . . .
C02Q C 0.4479(5) 0.1314(4) 0.2413(2) 0.0238(13) Uani 1 1 d . . . . .
H02Q H 0.5102 0.1160 0.2222 0.029 Uiso 1 1 calc R . . . .
C02R C 0.7146(4) 0.2875(4) 0.4614(2) 0.0247(14) Uani 1 1 d . . . . .
H02R H 0.6554 0.3107 0.4490 0.030 Uiso 1 1 calc R . . . .
O02S O 0.5364(4) -0.0950(4) 0.4138(2) 0.0665(17) Uani 1 1 d . . . . .
C02T C -0.0778(4) 0.5695(4) 0.1742(2) 0.0261(14) Uani 1 1 d . . . . .
H02T H -0.1189 0.6004 0.1999 0.031 Uiso 1 1 calc R . . . .
C02U C 0.7149(5) -0.2784(4) 0.5571(2) 0.0243(14) Uani 1 1 d . . . . .
H02U H 0.7141 -0.3336 0.5741 0.029 Uiso 1 1 calc R . . . .
C02V C 0.6447(4) 0.5105(4) 0.2075(2) 0.0217(13) Uani 1 1 d . . . . .
H02V H 0.7103 0.4862 0.1962 0.026 Uiso 1 1 calc R . . . .
C02W C 0.2203(5) 0.2848(4) -0.0437(2) 0.0272(14) Uani 1 1 d . . . . .
H02W H 0.1626 0.3083 -0.0574 0.033 Uiso 1 1 calc R . . . .
C02X C -0.1361(4) 0.4035(4) 0.2721(2) 0.0220(13) Uani 1 1 d . . . . .
C02Y C 0.5393(5) 0.4464(4) 0.0671(2) 0.0296(15) Uani 1 1 d . . . . .
H02Y H 0.5431 0.5066 0.0590 0.035 Uiso 1 1 calc R . . . .
C02Z C 0.5305(5) 0.2700(4) 0.0900(2) 0.0239(13) Uani 1 1 d . . . . .
H02Z H 0.5277 0.2097 0.0984 0.029 Uiso 1 1 calc R . . . .
C030 C 0.4165(5) 0.5147(4) 0.3564(2) 0.0267(14) Uani 1 1 d . . . . .
H030 H 0.3506 0.5382 0.3530 0.032 Uiso 1 1 calc R . . . .
C031 C 0.0792(5) 0.4925(4) 0.1415(2) 0.0257(14) Uani 1 1 d . . . . .
H031 H 0.1454 0.4698 0.1447 0.031 Uiso 1 1 calc R . . . .
C032 C -0.0393(5) 0.5535(4) 0.4334(2) 0.0286(15) Uani 1 1 d . . . . .
H032 H -0.0429 0.4931 0.4413 0.034 Uiso 1 1 calc R . . . .
C033 C 0.3648(4) 0.0918(4) -0.1410(2) 0.0202(13) Uani 1 1 d . . . . .
C034 C 0.2776(5) 0.3452(4) -0.0242(2) 0.0284(15) Uani 1 1 d . . . . .
C035 C 0.6600(5) -0.2580(4) 0.5187(2) 0.0252(14) Uani 1 1 d . . . . .
C036 C 0.0203(5) 0.8679(4) 0.2545(2) 0.0267(14) Uani 1 1 d . . . . .
H036 H -0.0403 0.8779 0.2757 0.032 Uiso 1 1 calc R . . . .
C037 C 0.7732(5) 0.3477(4) 0.4784(2) 0.0301(15) Uani 1 1 d . . . . .
C038 C -0.0912(5) 0.7051(4) 0.4525(2) 0.0272(14) Uani 1 1 d . . . . .
H038 H -0.1296 0.7479 0.4732 0.033 Uiso 1 1 calc R . . . .
C039 C 0.2076(5) -0.1129(4) 0.0044(2) 0.0256(14) Uani 1 1 d . . . . .
H039 H 0.2078 -0.0564 -0.0112 0.031 Uiso 1 1 calc R . . . .
C03A C 0.8179(5) 0.1377(4) 0.6156(2) 0.0260(14) Uani 1 1 d . . . . .
H03A H 0.8811 0.1041 0.6128 0.031 Uiso 1 1 calc R . . . .
C03B C 0.8435(4) 0.0213(4) 0.5236(2) 0.0177(12) Uani 1 1 d . . . . .
C03C C -0.0540(5) 0.5131(4) 0.0931(2) 0.0310(16) Uani 1 1 d . . . . .
H03C H -0.0791 0.5054 0.0634 0.037 Uiso 1 1 calc R . . . .
C03D C -0.0321(5) 0.7306(4) 0.4111(2) 0.0257(14) Uani 1 1 d . . . . .
H03D H -0.0296 0.7911 0.4030 0.031 Uiso 1 1 calc R . . . .
C03E C 0.1173(5) 0.2408(4) 0.1127(2) 0.0347(16) Uani 1 1 d . . . . .
H03E H 0.0531 0.2719 0.1133 0.042 Uiso 1 1 calc R . . . .
C03F C 0.0738(5) 0.9362(4) 0.2394(2) 0.0297(15) Uani 1 1 d . . . . .
C03G C 0.5930(5) 0.2947(4) 0.0496(2) 0.0285(15) Uani 1 1 d . . . . .
H03G H 0.6327 0.2516 0.0296 0.034 Uiso 1 1 calc R . . . .
C03H C 0.3160(5) 0.1665(4) -0.1621(2) 0.0272(14) Uani 1 1 d . . . . .
H03H H 0.3256 0.2230 -0.1529 0.033 Uiso 1 1 calc R . . . .
C03I C -0.1135(5) 0.5565(4) 0.1311(2) 0.0317(16) Uani 1 1 d . . . . .
H03I H -0.1800 0.5776 0.1276 0.038 Uiso 1 1 calc R . . . .
C03J C 0.3799(5) 0.0714(4) 0.2502(2) 0.0263(14) Uani 1 1 d . . . . .
C03K C 0.1524(5) -0.1726(4) -0.0111(2) 0.0284(14) Uani 1 1 d . . . . .
H03K H 0.1156 -0.1577 -0.0376 0.034 Uiso 1 1 calc R . . . .
C03L C 0.2874(5) 0.0930(4) 0.2763(2) 0.0267(14) Uani 1 1 d . . . . .
H03L H 0.2416 0.0513 0.2816 0.032 Uiso 1 1 calc R . . . .
C03M C 0.2063(5) -0.2779(4) 0.0504(2) 0.0258(14) Uani 1 1 d . . . . .
H03M H 0.2055 -0.3341 0.0663 0.031 Uiso 1 1 calc R . . . .
C03N C 0.6071(5) 0.4460(4) 0.3677(2) 0.0325(16) Uani 1 1 d . . . . .
H03N H 0.6728 0.4226 0.3715 0.039 Uiso 1 1 calc R . . . .
C03O C 0.8008(5) 0.1781(4) 0.3394(2) 0.0292(15) Uani 1 1 d . . . . .
H03O H 0.8261 0.2318 0.3423 0.035 Uiso 1 1 calc R . . . .
C03P C 0.2589(5) 0.1921(5) 0.1527(2) 0.0345(16) Uani 1 1 d . . . . .
H03P H 0.2921 0.1906 0.1807 0.041 Uiso 1 1 calc R . . . .
C03Q C 0.1635(5) 0.9222(4) 0.2098(2) 0.0338(16) Uani 1 1 d . . . . .
H03Q H 0.1994 0.9701 0.1994 0.041 Uiso 1 1 calc R . . . .
C03R C 0.3486(5) 0.0106(4) -0.1545(2) 0.0293(15) Uani 1 1 d . . . . .
H03R H 0.3782 -0.0405 -0.1389 0.035 Uiso 1 1 calc R . . . .
C03S C 0.5495(5) 0.4925(4) 0.4046(2) 0.0347(17) Uani 1 1 d . . . . .
H03S H 0.5751 0.5006 0.4340 0.042 Uiso 1 1 calc R . . . .
C03T C -0.0945(5) 0.6169(4) 0.4639(2) 0.0345(16) Uani 1 1 d . . . . .
H03T H -0.1345 0.5993 0.4928 0.041 Uiso 1 1 calc R . . . .
C03U C 0.6342(5) 0.2335(4) 0.6251(3) 0.0360(17) Uani 1 1 d . . . . .
H03U H 0.5706 0.2664 0.6285 0.043 Uiso 1 1 calc R . . . .
C03V C 0.4547(5) 0.5275(4) 0.3990(2) 0.0357(17) Uani 1 1 d . . . . .
H03V H 0.4153 0.5605 0.4244 0.043 Uiso 1 1 calc R . . . .
C03W C 0.0410(6) 0.4813(4) 0.0982(2) 0.0358(17) Uani 1 1 d . . . . .
H03W H 0.0816 0.4513 0.0720 0.043 Uiso 1 1 calc R . . . .
C03X C 0.7994(5) 0.0258(4) 0.3596(2) 0.0302(15) Uani 1 1 d . . . . .
H03X H 0.8241 -0.0263 0.3761 0.036 Uiso 1 1 calc R . . . .
C03Y C 0.6874(5) 0.0982(5) 0.3065(2) 0.0363(17) Uani 1 1 d . . . . .
H03Y H 0.6366 0.0963 0.2867 0.044 Uiso 1 1 calc R . . . .
C03Z C 0.2418(6) 0.0762(5) -0.2103(3) 0.0433(19) Uani 1 1 d . . . . .
H03Z H 0.1996 0.0702 -0.2341 0.052 Uiso 1 1 calc R . . . .
C040 C 0.7231(6) 0.0251(5) 0.3310(3) 0.0428(19) Uani 1 1 d . . . . .
H040 H 0.6957 -0.0278 0.3287 0.051 Uiso 1 1 calc R . . . .
C041 C 0.7785(6) 0.1749(5) 0.6593(2) 0.0392(18) Uani 1 1 d . . . . .
H041 H 0.8152 0.1675 0.6862 0.047 Uiso 1 1 calc R . . . .
C042 C 0.2904(5) 0.0019(5) -0.1902(2) 0.0392(17) Uani 1 1 d . . . . .
H042 H 0.2836 -0.0545 -0.2008 0.047 Uiso 1 1 calc R . . . .
C043 C 0.1657(5) 0.2391(5) 0.1536(3) 0.0389(18) Uani 1 1 d . . . . .
H043 H 0.1355 0.2697 0.1820 0.047 Uiso 1 1 calc R . . . .
C044 C 0.6865(6) 0.2228(5) 0.6648(3) 0.044(2) Uani 1 1 d . . . . .
H044 H 0.6593 0.2480 0.6953 0.053 Uiso 1 1 calc R . . . .
C045 C 0.2532(6) 0.1582(5) -0.1968(2) 0.0397(18) Uani 1 1 d . . . . .
H045 H 0.2190 0.2087 -0.2108 0.048 Uiso 1 1 calc R . . . .
C046 C 0.7256(5) 0.1748(5) 0.3106(2) 0.0359(17) Uani 1 1 d . . . . .
H046 H 0.7008 0.2264 0.2937 0.043 Uiso 1 1 calc R . . . .
C047 C 0.5975(5) 0.3832(4) 0.0384(2) 0.0379(17) Uani 1 1 d . . . . .
H047 H 0.6409 0.4005 0.0107 0.046 Uiso 1 1 calc R . . . .
C048 C 0.6410(5) 0.7995(5) 0.3161(3) 0.0369(17) Uani 1 1 d . . . . .
H04A H 0.6428 0.8521 0.2946 0.055 Uiso 1 1 calc GR . . . .
H04B H 0.5856 0.8088 0.3426 0.055 Uiso 1 1 calc GR . . . .
H04C H 0.6326 0.7496 0.2970 0.055 Uiso 1 1 calc GR . . . .
C049 C 0.8501(6) 0.1932(5) 0.1828(3) 0.055(2) Uani 1 1 d . . . . .
H04G H 0.8518 0.2323 0.2096 0.082 Uiso 1 1 calc GR . . . .
H04H H 0.9074 0.1981 0.1578 0.082 Uiso 1 1 calc GR . . . .
H04I H 0.8518 0.1326 0.1957 0.082 Uiso 1 1 calc GR . . . .
C04A C 0.7665(6) 0.3279(5) 0.1331(3) 0.051(2) Uani 1 1 d . . . . .
H04J H 0.7106 0.3591 0.1185 0.076 Uiso 1 1 calc GR . . . .
H04K H 0.8248 0.3211 0.1082 0.076 Uiso 1 1 calc GR . . . .
H04L H 0.7801 0.3615 0.1601 0.076 Uiso 1 1 calc GR . . . .
C04B C 0.7268(6) 0.6779(5) 0.3728(3) 0.050(2) Uani 1 1 d . . . . .
H04D H 0.7060 0.6399 0.3498 0.075 Uiso 1 1 calc GR . . . .
H04E H 0.6733 0.6905 0.3998 0.075 Uiso 1 1 calc GR . . . .
H04F H 0.7853 0.6484 0.3858 0.075 Uiso 1 1 calc GR . . . .
C04C C 0.4246(6) 0.0139(6) 0.3647(3) 0.056(2) Uani 1 1 d . . . . .
H04M H 0.4834 0.0204 0.3410 0.084 Uiso 1 1 calc GR . . . .
H04N H 0.3823 0.0701 0.3675 0.084 Uiso 1 1 calc GR . . . .
H04O H 0.3883 -0.0303 0.3535 0.084 Uiso 1 1 calc GR . . . .
C04F C 0.5257(8) 0.0697(8) 0.4282(4) 0.099(4) Uani 1 1 d . . . . .
H04P H 0.5533 0.0634 0.4592 0.148 Uiso 1 1 calc GR . . . .
H04Q H 0.4809 0.1244 0.4276 0.148 Uiso 1 1 calc GR . . . .
H04R H 0.5793 0.0709 0.4008 0.148 Uiso 1 1 calc GR . . . .
S1 S 0.9284(3) -0.0383(2) 0.10609(13) 0.1017(10) Uani 1 1 d . U . . .
C2 C 1.0333(6) 0.0182(6) 0.0903(4) 0.074(3) Uani 1 1 d . . . . .
H2A H 1.0737 0.0110 0.1171 0.111 Uiso 1 1 calc GR . . . .
H2B H 1.0119 0.0806 0.0846 0.111 Uiso 1 1 calc GR . . . .
H2C H 1.0724 -0.0057 0.0604 0.111 Uiso 1 1 calc GR . . . .
C3 C 0.9835(6) -0.1492(5) 0.1154(3) 0.058(2) Uani 1 1 d . . . . .
H3A H 1.0416 -0.1618 0.0908 0.087 Uiso 1 1 calc GR . . . .
H3B H 0.9356 -0.1896 0.1122 0.087 Uiso 1 1 calc GR . . . .
H3C H 1.0033 -0.1564 0.1483 0.087 Uiso 1 1 calc GR . . . .
O5 O 0.9008(9) -0.0471(7) 0.0563(4) 0.160(4) Uani 1 1 d . U . . .


_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
Br01 C02M 1.898(6) . ?
Br02 C03J 1.897(6) . ?
Br03 C035 1.887(6) . ?
Br04 C03F 1.898(6) . ?
S005 C01H 1.787(6) . ?
S005 C023 1.752(5) . ?
S006 C018 1.781(6) . ?
S006 C01Q 1.748(5) . ?
S007 C01B 1.785(6) . ?
S007 C03B 1.737(5) . ?
S008 C01J 1.770(6) . ?
S008 C02O 1.743(5) . ?
S009 O00O 1.493(5) . ?
S009 C048 1.806(7) . ?
S009 C04B 1.769(7) . ?
S00A O00W 1.500(5) . ?
S00A C049 1.814(8) . ?
S00A C04A 1.761(8) . ?
S00B O02S 1.466(6) . ?
S00B C04C 1.767(8) . ?
S00B C04F 1.765(10) . ?
O00D C01I 1.228(6) . ?
O00E C01C 1.255(6) . ?
O00F C00Z 1.217(6) . ?
O00G C019 1.238(6) . ?
O00H C01E 1.217(7) . ?
O00I C02B 1.240(6) . ?
O00J C01R 1.233(7) . ?
O00K C02G 1.243(6) . ?
N00L H00L 0.8800 . ?
N00L C010 1.475(6) . ?
N00L C01C 1.322(7) . ?
N00M H00M 0.8800 . ?
N00M C01D 1.478(7) . ?
N00M C02G 1.335(7) . ?
N00N H00N 0.8800 . ?
N00N C017 1.462(7) . ?
N00N C019 1.343(7) . ?
N00P C00Z 1.354(7) . ?
N00P C01K 1.454(6) . ?
N00P C01W 1.468(7) . ?
N00Q H00Q 0.8800 . ?
N00Q C013 1.483(7) . ?
N00Q C02B 1.330(7) . ?
N00R C01I 1.351(7) . ?
N00R C01U 1.472(7) . ?
N00R C027 1.462(7) . ?
O00S C02X 1.211(7) . ?
N00T C01R 1.359(7) . ?
N00T C021 1.458(7) . ?
N00T C02K 1.465(7) . ?
N00U C01E 1.352(7) . ?
N00U C01V 1.455(7) . ?
N00U C025 1.461(7) . ?
O00V C02H 1.214(7) . ?
O00X C037 1.211(8) . ?
O00Y C034 1.222(7) . ?
C00Z C01Q 1.495(7) . ?
C010 H010 1.0000 . ?
C010 C01N 1.524(7) . ?
C010 C01W 1.535(7) . ?
C011 C01U 1.524(7) . ?
C011 C01Y 1.394(8) . ?
C011 C032 1.393(8) . ?
C012 C016 1.480(8) . ?
C012 C028 1.398(8) . ?
C012 C030 1.380(8) . ?
C013 H013 1.0000 . ?
C013 C01V 1.543(7) . ?
C013 C022 1.523(7) . ?
C014 C01K 1.539(7) . ?
C014 C026 1.384(8) . ?
C014 C02Y 1.399(8) . ?
C015 C01L 1.482(8) . ?
C015 C029 1.397(8) . ?
C015 C02L 1.397(8) . ?
C016 C01Q 1.335(8) . ?
C016 C01W 1.528(7) . ?
C017 H017 1.0000 . ?
C017 C01T 1.522(7) . ?
C017 C027 1.538(7) . ?
C018 C01P 1.388(8) . ?
C018 C024 1.404(8) . ?
C019 C01U 1.525(7) . ?
C01A C01M 1.482(8) . ?
C01A C02T 1.407(8) . ?
C01A C031 1.384(8) . ?
C01B C02I 1.380(8) . ?
C01B C02N 1.394(8) . ?
C01C C01K 1.515(7) . ?
C01D H01D 1.0000 . ?
C01D C021 1.548(7) . ?
C01D C02D 1.520(8) . ?
C01E C03B 1.506(8) . ?
C01F C02A 1.473(8) . ?
C01F C02C 1.395(8) . ?
C01F C03A 1.403(8) . ?
C01G H01G 0.9500 . ?
C01G C01H 1.397(8) . ?
C01G C036 1.383(8) . ?
C01H C01O 1.390(8) . ?
C01I C023 1.492(7) . ?
C01J C02F 1.381(8) . ?
C01J C039 1.393(8) . ?
C01K H01K 1.0000 . ?
C01L C021 1.534(7) . ?
C01L C02O 1.325(8) . ?
C01M C023 1.329(8) . ?
C01M C027 1.528(7) . ?
C01N H01A 0.9900 . ?
C01N H01B 0.9900 . ?
C01N C02H 1.518(8) . ?
C01O H01O 0.9500 . ?
C01O C03Q 1.384(8) . ?
C01P H01P 0.9500 . ?
C01P C02Q 1.391(8) . ?
C01R C02O 1.502(8) . ?
C01S H01S 0.9500 . ?
C01S C027 1.507(7) . ?
C01S C02P 1.325(8) . ?
C01T H01C 0.9900 . ?
C01T H01E 0.9900 . ?
C01T C02X 1.519(8) . ?
C01U H01U 1.0000 . ?
C01V C02A 1.534(7) . ?
C01V C02E 1.511(8) . ?
C01W C01X 1.510(8) . ?
C01X H01X 0.9500 . ?
C01X C02V 1.322(8) . ?
C01Y H01Y 0.9500 . ?
C01Y C03D 1.385(8) . ?
C01Z H01Z 0.9500 . ?
C01Z C021 1.508(8) . ?
C01Z C02W 1.339(8) . ?
C020 H020 0.9500 . ?
C020 C02I 1.391(8) . ?
C020 C035 1.393(8) . ?
C022 H02C 0.9900 . ?
C022 H02D 0.9900 . ?
C022 C037 1.530(9) . ?
C024 H024 0.9500 . ?
C024 C03L 1.398(8) . ?
C025 H025 1.0000 . ?
C025 C02B 1.528(7) . ?
C025 C02J 1.523(8) . ?
C026 H026 0.9500 . ?
C026 C02Z 1.388(8) . ?
C028 H028 0.9500 . ?
C028 C03N 1.396(9) . ?
C029 H029 0.9500 . ?
C029 C03E 1.373(9) . ?
C02A C03B 1.341(8) . ?
C02C H02E 0.9500 . ?
C02C C03U 1.385(9) . ?
C02D H02A 0.9900 . ?
C02D H02B 0.9900 . ?
C02D C034 1.509(9) . ?
C02E H02G 0.9500 . ?
C02E C02R 1.343(8) . ?
C02F H02F 0.9500 . ?
C02F C03M 1.386(9) . ?
C02G C02K 1.523(7) . ?
C02H C02V 1.464(8) . ?
C02I H02I 0.9500 . ?
C02J C03O 1.384(8) . ?
C02J C03X 1.380(8) . ?
C02K H02K 1.0000 . ?
C02K C033 1.509(8) . ?
C02L H02L 0.9500 . ?
C02L C03P 1.372(9) . ?
C02M C03K 1.387(8) . ?
C02M C03M 1.388(9) . ?
C02N H02N 0.9500 . ?
C02N C02U 1.375(8) . ?
C02P H02P 0.9500 . ?
C02P C02X 1.464(8) . ?
C02Q H02Q 0.9500 . ?
C02Q C03J 1.388(8) . ?
C02R H02R 0.9500 . ?
C02R C037 1.441(9) . ?
C02T H02T 0.9500 . ?
C02T C03I 1.382(9) . ?
C02U H02U 0.9500 . ?
C02U C035 1.388(9) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02W C034 1.464(9) . ?
C02Y H02Y 0.9500 . ?
C02Y C047 1.384(9) . ?
C02Z H02Z 0.9500 . ?
C02Z C03G 1.379(8) . ?
C030 H030 0.9500 . ?
C030 C03V 1.385(9) . ?
C031 H031 0.9500 . ?
C031 C03W 1.397(9) . ?
C032 H032 0.9500 . ?
C032 C03T 1.397(8) . ?
C033 C03H 1.401(8) . ?
C033 C03R 1.377(8) . ?
C036 H036 0.9500 . ?
C036 C03F 1.377(9) . ?
C038 H038 0.9500 . ?
C038 C03D 1.378(8) . ?
C038 C03T 1.383(9) . ?
C039 H039 0.9500 . ?
C039 C03K 1.385(9) . ?
C03A H03A 0.9500 . ?
C03A C041 1.370(9) . ?
C03C H03C 0.9500 . ?
C03C C03I 1.381(10) . ?
C03C C03W 1.362(10) . ?
C03D H03D 0.9500 . ?
C03E H03E 0.9500 . ?
C03E C043 1.387(10) . ?
C03F C03Q 1.381(9) . ?
C03G H03G 0.9500 . ?
C03G C047 1.389(9) . ?
C03H H03H 0.9500 . ?
C03H C045 1.398(9) . ?
C03I H03I 0.9500 . ?
C03J C03L 1.385(9) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03M H03M 0.9500 . ?
C03N H03N 0.9500 . ?
C03N C03S 1.370(10) . ?
C03O H03O 0.9500 . ?
C03O C046 1.398(9) . ?
C03P H03P 0.9500 . ?
C03P C043 1.389(10) . ?
C03Q H03Q 0.9500 . ?
C03R H03R 0.9500 . ?
C03R C042 1.375(9) . ?
C03S H03S 0.9500 . ?
C03S C03V 1.376(10) . ?
C03T H03T 0.9500 . ?
C03U H03U 0.9500 . ?
C03U C044 1.385(11) . ?
C03V H03V 0.9500 . ?
C03W H03W 0.9500 . ?
C03X H03X 0.9500 . ?
C03X C040 1.403(9) . ?
C03Y H03Y 0.9500 . ?
C03Y C040 1.357(10) . ?
C03Y C046 1.368(9) . ?
C03Z H03Z 0.9500 . ?
C03Z C042 1.383(10) . ?
C03Z C045 1.369(10) . ?
C040 H040 0.9500 . ?
C041 H041 0.9500 . ?
C041 C044 1.377(11) . ?
C042 H042 0.9500 . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C046 H046 0.9500 . ?
C047 H047 0.9500 . ?
C048 H04A 0.9800 . ?
C048 H04B 0.9800 . ?
C048 H04C 0.9800 . ?
C049 H04G 0.9800 . ?
C049 H04H 0.9800 . ?
C049 H04I 0.9800 . ?
C04A H04J 0.9800 . ?
C04A H04K 0.9800 . ?
C04A H04L 0.9800 . ?
C04B H04D 0.9800 . ?
C04B H04E 0.9800 . ?
C04B H04F 0.9800 . ?
C04C H04M 0.9800 . ?
C04C H04N 0.9800 . ?
C04C H04O 0.9800 . ?
C04F H04P 0.9800 . ?
C04F H04Q 0.9800 . ?
C04F H04R 0.9800 . ?
S1 C2 1.775(9) . ?
S1 C3 1.799(8) . ?
S1 O5 1.493(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
C023 S005 C01H 100.0(2) . . ?
C01Q S006 C018 99.3(3) . . ?
C03B S007 C01B 102.6(3) . . ?
C02O S008 C01J 102.5(3) . . ?
O00O S009 C048 107.1(3) . . ?
O00O S009 C04B 106.4(3) . . ?
C04B S009 C048 95.5(4) . . ?
O00W S00A C049 106.4(4) . . ?
O00W S00A C04A 106.5(3) . . ?
C04A S00A C049 96.0(4) . . ?
O02S S00B C04C 106.3(4) . . ?
O02S S00B C04F 105.0(5) . . ?
C04F S00B C04C 96.1(5) . . ?
C010 N00L H00L 116.3 . . ?
C01C N00L H00L 116.3 . . ?
C01C N00L C010 127.4(4) . . ?
C01D N00M H00M 116.2 . . ?
C02G N00M H00M 116.2 . . ?
C02G N00M C01D 127.5(4) . . ?
C017 N00N H00N 116.2 . . ?
C019 N00N H00N 116.2 . . ?
C019 N00N C017 127.7(4) . . ?
C00Z N00P C01K 124.5(4) . . ?
C00Z N00P C01W 113.3(4) . . ?
C01K N00P C01W 121.9(4) . . ?
C013 N00Q H00Q 115.8 . . ?
C02B N00Q H00Q 115.8 . . ?
C02B N00Q C013 128.5(4) . . ?
C01I N00R C01U 124.3(4) . . ?
C01I N00R C027 113.6(4) . . ?
C027 N00R C01U 121.8(4) . . ?
C01R N00T C021 113.3(4) . . ?
C01R N00T C02K 124.2(5) . . ?
C021 N00T C02K 121.8(4) . . ?
C01E N00U C01V 114.1(4) . . ?
C01E N00U C025 124.4(5) . . ?
C01V N00U C025 120.9(4) . . ?
O00F C00Z N00P 126.6(5) . . ?
O00F C00Z C01Q 128.2(5) . . ?
N00P C00Z C01Q 105.3(4) . . ?
N00L C010 H010 109.2 . . ?
N00L C010 C01N 108.5(4) . . ?
N00L C010 C01W 108.6(4) . . ?
C01N C010 H010 109.2 . . ?
C01N C010 C01W 112.2(4) . . ?
C01W C010 H010 109.2 . . ?
C01Y C011 C01U 118.4(5) . . ?
C032 C011 C01U 123.4(5) . . ?
C032 C011 C01Y 118.1(5) . . ?
C028 C012 C016 120.9(5) . . ?
C030 C012 C016 119.8(5) . . ?
C030 C012 C028 119.3(5) . . ?
N00Q C013 H013 109.3 . . ?
N00Q C013 C01V 108.8(4) . . ?
N00Q C013 C022 107.8(4) . . ?
C01V C013 H013 109.3 . . ?
C022 C013 H013 109.3 . . ?
C022 C013 C01V 112.3(4) . . ?
C026 C014 C01K 118.0(5) . . ?
C026 C014 C02Y 118.0(5) . . ?
C02Y C014 C01K 124.0(5) . . ?
C029 C015 C01L 122.0(5) . . ?
C029 C015 C02L 119.2(5) . . ?
C02L C015 C01L 118.8(5) . . ?
C012 C016 C01W 123.2(5) . . ?
C01Q C016 C012 127.8(5) . . ?
C01Q C016 C01W 109.0(5) . . ?
N00N C017 H017 109.3 . . ?
N00N C017 C01T 108.5(4) . . ?
N00N C017 C027 108.6(4) . . ?
C01T C017 H017 109.3 . . ?
C01T C017 C027 112.0(4) . . ?
C027 C017 H017 109.3 . . ?
C01P C018 S006 122.0(4) . . ?
C01P C018 C024 120.3(5) . . ?
C024 C018 S006 117.6(4) . . ?
O00G C019 N00N 122.4(5) . . ?
O00G C019 C01U 118.6(5) . . ?
N00N C019 C01U 119.0(5) . . ?
C02T C01A C01M 121.1(5) . . ?
C031 C01A C01M 119.5(5) . . ?
C031 C01A C02T 119.5(5) . . ?
C02I C01B S007 123.6(4) . . ?
C02I C01B C02N 120.3(5) . . ?
C02N C01B S007 116.0(4) . . ?
O00E C01C N00L 121.2(5) . . ?
O00E C01C C01K 119.0(5) . . ?
N00L C01C C01K 119.8(5) . . ?
N00M C01D H01D 109.2 . . ?
N00M C01D C021 109.3(4) . . ?
N00M C01D C02D 107.8(4) . . ?
C021 C01D H01D 109.2 . . ?
C02D C01D H01D 109.2 . . ?
C02D C01D C021 112.1(5) . . ?
O00H C01E N00U 126.5(5) . . ?
O00H C01E C03B 128.4(5) . . ?
N00U C01E C03B 105.1(4) . . ?
C02C C01F C02A 123.0(5) . . ?
C02C C01F C03A 118.1(5) . . ?
C03A C01F C02A 118.9(5) . . ?
C01H C01G H01G 119.9 . . ?
C036 C01G H01G 119.9 . . ?
C036 C01G C01H 120.1(5) . . ?
C01G C01H S005 122.1(4) . . ?
C01O C01H S005 117.9(4) . . ?
C01O C01H C01G 119.8(5) . . ?
O00D C01I N00R 126.7(5) . . ?
O00D C01I C023 128.1(5) . . ?
N00R C01I C023 105.2(5) . . ?
C02F C01J S008 117.2(5) . . ?
C02F C01J C039 119.7(6) . . ?
C039 C01J S008 123.0(4) . . ?
N00P C01K C014 112.0(4) . . ?
N00P C01K C01C 110.3(4) . . ?
N00P C01K H01K 106.7 . . ?
C014 C01K H01K 106.7 . . ?
C01C C01K C014 113.9(4) . . ?
C01C C01K H01K 106.7 . . ?
C015 C01L C021 122.9(5) . . ?
C02O C01L C015 127.4(5) . . ?
C02O C01L C021 109.7(5) . . ?
C01A C01M C027 123.5(5) . . ?
C023 C01M C01A 127.2(5) . . ?
C023 C01M C027 109.3(5) . . ?
C010 C01N H01A 109.1 . . ?
C010 C01N H01B 109.1 . . ?
H01A C01N H01B 107.9 . . ?
C02H C01N C010 112.3(5) . . ?
C02H C01N H01A 109.1 . . ?
C02H C01N H01B 109.1 . . ?
C01H C01O H01O 120.2 . . ?
C03Q C01O C01H 119.6(6) . . ?
C03Q C01O H01O 120.2 . . ?
C018 C01P H01P 119.9 . . ?
C018 C01P C02Q 120.3(5) . . ?
C02Q C01P H01P 119.9 . . ?
C00Z C01Q S006 121.8(4) . . ?
C016 C01Q S006 127.7(4) . . ?
C016 C01Q C00Z 110.4(5) . . ?
O00J C01R N00T 125.6(5) . . ?
O00J C01R C02O 129.1(5) . . ?
N00T C01R C02O 105.3(5) . . ?
C027 C01S H01S 118.6 . . ?
C02P C01S H01S 118.6 . . ?
C02P C01S C027 122.8(5) . . ?
C017 C01T H01C 109.0 . . ?
C017 C01T H01E 109.0 . . ?
H01C C01T H01E 107.8 . . ?
C02X C01T C017 113.0(5) . . ?
C02X C01T H01C 109.0 . . ?
C02X C01T H01E 109.0 . . ?
N00R C01U C011 112.4(4) . . ?
N00R C01U C019 110.2(4) . . ?
N00R C01U H01U 106.4 . . ?
C011 C01U C019 114.6(4) . . ?
C011 C01U H01U 106.4 . . ?
C019 C01U H01U 106.4 . . ?
N00U C01V C013 107.7(4) . . ?
N00U C01V C02A 101.5(4) . . ?
N00U C01V C02E 111.3(5) . . ?
C02A C01V C013 112.2(4) . . ?
C02E C01V C013 112.3(4) . . ?
C02E C01V C02A 111.3(4) . . ?
N00P C01W C010 106.7(4) . . ?
N00P C01W C016 101.6(4) . . ?
N00P C01W C01X 110.9(4) . . ?
C016 C01W C010 114.1(4) . . ?
C01X C01W C010 112.5(4) . . ?
C01X C01W C016 110.4(4) . . ?
C01W C01X H01X 119.1 . . ?
C02V C01X C01W 121.8(5) . . ?
C02V C01X H01X 119.1 . . ?
C011 C01Y H01Y 119.2 . . ?
C03D C01Y C011 121.7(6) . . ?
C03D C01Y H01Y 119.2 . . ?
C021 C01Z H01Z 118.6 . . ?
C02W C01Z H01Z 118.6 . . ?
C02W C01Z C021 122.8(5) . . ?
C02I C020 H020 120.2 . . ?
C02I C020 C035 119.6(6) . . ?
C035 C020 H020 120.2 . . ?
N00T C021 C01D 107.4(4) . . ?
N00T C021 C01L 101.4(4) . . ?
N00T C021 C01Z 111.5(5) . . ?
C01L C021 C01D 112.9(4) . . ?
C01Z C021 C01D 112.6(4) . . ?
C01Z C021 C01L 110.6(5) . . ?
C013 C022 H02C 108.9 . . ?
C013 C022 H02D 108.9 . . ?
C013 C022 C037 113.3(5) . . ?
H02C C022 H02D 107.7 . . ?
C037 C022 H02C 108.9 . . ?
C037 C022 H02D 108.9 . . ?
C01I C023 S005 122.1(4) . . ?
C01M C023 S005 127.5(4) . . ?
C01M C023 C01I 110.3(5) . . ?
C018 C024 H024 120.3 . . ?
C03L C024 C018 119.4(5) . . ?
C03L C024 H024 120.3 . . ?
N00U C025 H025 107.0 . . ?
N00U C025 C02B 110.6(4) . . ?
N00U C025 C02J 111.2(4) . . ?
C02B C025 H025 107.0 . . ?
C02J C025 H025 107.0 . . ?
C02J C025 C02B 113.6(5) . . ?
C014 C026 H026 119.1 . . ?
C014 C026 C02Z 121.8(5) . . ?
C02Z C026 H026 119.1 . . ?
N00R C027 C017 106.9(4) . . ?
N00R C027 C01M 101.2(4) . . ?
N00R C027 C01S 111.8(4) . . ?
C01M C027 C017 113.8(4) . . ?
C01S C027 C017 112.0(4) . . ?
C01S C027 C01M 110.6(4) . . ?
C012 C028 H028 120.3 . . ?
C03N C028 C012 119.5(6) . . ?
C03N C028 H028 120.3 . . ?
C015 C029 H029 119.8 . . ?
C03E C029 C015 120.3(6) . . ?
C03E C029 H029 119.8 . . ?
C01F C02A C01V 124.4(5) . . ?
C03B C02A C01F 126.4(5) . . ?
C03B C02A C01V 109.2(5) . . ?
O00I C02B N00Q 123.4(5) . . ?
O00I C02B C025 118.1(5) . . ?
N00Q C02B C025 118.5(5) . . ?
C01F C02C H02E 120.0 . . ?
C03U C02C C01F 120.1(6) . . ?
C03U C02C H02E 120.0 . . ?
C01D C02D H02A 108.8 . . ?
C01D C02D H02B 108.8 . . ?
H02A C02D H02B 107.6 . . ?
C034 C02D C01D 114.0(5) . . ?
C034 C02D H02A 108.8 . . ?
C034 C02D H02B 108.8 . . ?
C01V C02E H02G 118.4 . . ?
C02R C02E C01V 123.1(5) . . ?
C02R C02E H02G 118.4 . . ?
C01J C02F H02F 119.5 . . ?
C01J C02F C03M 120.9(6) . . ?
C03M C02F H02F 119.5 . . ?
O00K C02G N00M 122.3(5) . . ?
O00K C02G C02K 118.0(5) . . ?
N00M C02G C02K 119.6(5) . . ?
O00V C02H C01N 120.5(5) . . ?
O00V C02H C02V 121.8(6) . . ?
C02V C02H C01N 117.7(5) . . ?
C01B C02I C020 119.6(5) . . ?
C01B C02I H02I 120.2 . . ?
C020 C02I H02I 120.2 . . ?
C03O C02J C025 122.9(5) . . ?
C03X C02J C025 117.7(5) . . ?
C03X C02J C03O 119.3(6) . . ?
N00T C02K C02G 110.5(4) . . ?
N00T C02K H02K 106.8 . . ?
N00T C02K C033 112.3(5) . . ?
C02G C02K H02K 106.8 . . ?
C033 C02K C02G 113.3(4) . . ?
C033 C02K H02K 106.8 . . ?
C015 C02L H02L 120.1 . . ?
C03P C02L C015 119.9(6) . . ?
C03P C02L H02L 120.1 . . ?
C03K C02M Br01 119.2(5) . . ?
C03K C02M C03M 120.8(6) . . ?
C03M C02M Br01 119.9(4) . . ?
C01B C02N H02N 119.7 . . ?
C02U C02N C01B 120.5(6) . . ?
C02U C02N H02N 119.7 . . ?
C01L C02O S008 127.4(4) . . ?
C01L C02O C01R 109.9(5) . . ?
C01R C02O S008 122.4(4) . . ?
C01S C02P H02P 118.6 . . ?
C01S C02P C02X 122.8(5) . . ?
C02X C02P H02P 118.6 . . ?
C01P C02Q H02Q 120.5 . . ?
C03J C02Q C01P 119.0(6) . . ?
C03J C02Q H02Q 120.5 . . ?
C02E C02R H02R 118.3 . . ?
C02E C02R C037 123.5(6) . . ?
C037 C02R H02R 118.3 . . ?
C01A C02T H02T 120.3 . . ?
C03I C02T C01A 119.3(6) . . ?
C03I C02T H02T 120.3 . . ?
C02N C02U H02U 120.4 . . ?
C02N C02U C035 119.3(5) . . ?
C035 C02U H02U 120.4 . . ?
C01X C02V C02H 123.6(5) . . ?
C01X C02V H02V 118.2 . . ?
C02H C02V H02V 118.2 . . ?
C01Z C02W H02W 118.5 . . ?
C01Z C02W C034 123.1(6) . . ?
C034 C02W H02W 118.5 . . ?
O00S C02X C01T 120.0(5) . . ?
O00S C02X C02P 122.3(6) . . ?
C02P C02X C01T 117.7(5) . . ?
C014 C02Y H02Y 119.8 . . ?
C047 C02Y C014 120.4(6) . . ?
C047 C02Y H02Y 119.8 . . ?
C026 C02Z H02Z 120.1 . . ?
C03G C02Z C026 119.8(5) . . ?
C03G C02Z H02Z 120.1 . . ?
C012 C030 H030 119.7 . . ?
C012 C030 C03V 120.5(6) . . ?
C03V C030 H030 119.7 . . ?
C01A C031 H031 120.1 . . ?
C01A C031 C03W 119.7(6) . . ?
C03W C031 H031 120.1 . . ?
C011 C032 H032 119.9 . . ?
C011 C032 C03T 120.2(6) . . ?
C03T C032 H032 119.9 . . ?
C03H C033 C02K 122.8(5) . . ?
C03R C033 C02K 118.5(5) . . ?
C03R C033 C03H 118.7(6) . . ?
O00Y C034 C02D 121.4(6) . . ?
O00Y C034 C02W 121.5(6) . . ?
C02W C034 C02D 117.1(5) . . ?
C020 C035 Br03 119.8(5) . . ?
C02U C035 Br03 119.6(4) . . ?
C02U C035 C020 120.6(6) . . ?
C01G C036 H036 120.2 . . ?
C03F C036 C01G 119.5(6) . . ?
C03F C036 H036 120.2 . . ?
O00X C037 C022 120.3(6) . . ?
O00X C037 C02R 123.0(6) . . ?
C02R C037 C022 116.7(5) . . ?
C03D C038 H038 120.1 . . ?
C03D C038 C03T 119.7(6) . . ?
C03T C038 H038 120.1 . . ?
C01J C039 H039 120.0 . . ?
C03K C039 C01J 120.0(5) . . ?
C03K C039 H039 120.0 . . ?
C01F C03A H03A 119.6 . . ?
C041 C03A C01F 120.8(6) . . ?
C041 C03A H03A 119.6 . . ?
C01E C03B S007 122.9(4) . . ?
C02A C03B S007 127.2(4) . . ?
C02A C03B C01E 109.8(5) . . ?
C03I C03C H03C 120.1 . . ?
C03W C03C H03C 120.1 . . ?
C03W C03C C03I 119.9(6) . . ?
C01Y C03D H03D 120.1 . . ?
C038 C03D C01Y 119.8(6) . . ?
C038 C03D H03D 120.1 . . ?
C029 C03E H03E 119.8 . . ?
C029 C03E C043 120.4(6) . . ?
C043 C03E H03E 119.8 . . ?
C036 C03F Br04 118.9(5) . . ?
C036 C03F C03Q 120.9(6) . . ?
C03Q C03F Br04 120.2(5) . . ?
C02Z C03G H03G 120.3 . . ?
C02Z C03G C047 119.3(6) . . ?
C047 C03G H03G 120.3 . . ?
C033 C03H H03H 119.9 . . ?
C045 C03H C033 120.3(6) . . ?
C045 C03H H03H 119.9 . . ?
C02T C03I H03I 119.6 . . ?
C03C C03I C02T 120.9(6) . . ?
C03C C03I H03I 119.6 . . ?
C02Q C03J Br02 118.8(5) . . ?
C03L C03J Br02 119.5(4) . . ?
C03L C03J C02Q 121.7(6) . . ?
C02M C03K H03K 120.2 . . ?
C039 C03K C02M 119.7(6) . . ?
C039 C03K H03K 120.2 . . ?
C024 C03L H03L 120.4 . . ?
C03J C03L C024 119.3(5) . . ?
C03J C03L H03L 120.4 . . ?
C02F C03M C02M 118.9(5) . . ?
C02F C03M H03M 120.5 . . ?
C02M C03M H03M 120.5 . . ?
C028 C03N H03N 119.8 . . ?
C03S C03N C028 120.4(6) . . ?
C03S C03N H03N 119.8 . . ?
C02J C03O H03O 120.0 . . ?
C02J C03O C046 119.9(6) . . ?
C046 C03O H03O 120.0 . . ?
C02L C03P H03P 119.6 . . ?
C02L C03P C043 120.8(6) . . ?
C043 C03P H03P 119.6 . . ?
C01O C03Q H03Q 120.0 . . ?
C03F C03Q C01O 120.0(6) . . ?
C03F C03Q H03Q 120.0 . . ?
C033 C03R H03R 119.3 . . ?
C042 C03R C033 121.4(6) . . ?
C042 C03R H03R 119.3 . . ?
C03N C03S H03S 119.9 . . ?
C03N C03S C03V 120.1(6) . . ?
C03V C03S H03S 119.9 . . ?
C032 C03T H03T 119.7 . . ?
C038 C03T C032 120.5(6) . . ?
C038 C03T H03T 119.7 . . ?
C02C C03U H03U 119.4 . . ?
C044 C03U C02C 121.1(6) . . ?
C044 C03U H03U 119.4 . . ?
C030 C03V H03V 119.9 . . ?
C03S C03V C030 120.2(6) . . ?
C03S C03V H03V 119.9 . . ?
C031 C03W H03W 119.6 . . ?
C03C C03W C031 120.7(6) . . ?
C03C C03W H03W 119.6 . . ?
C02J C03X H03X 120.3 . . ?
C02J C03X C040 119.3(6) . . ?
C040 C03X H03X 120.3 . . ?
C040 C03Y H03Y 120.5 . . ?
C040 C03Y C046 119.0(6) . . ?
C046 C03Y H03Y 120.5 . . ?
C042 C03Z H03Z 119.3 . . ?
C045 C03Z H03Z 119.3 . . ?
C045 C03Z C042 121.4(7) . . ?
C03X C040 H040 119.2 . . ?
C03Y C040 C03X 121.6(6) . . ?
C03Y C040 H040 119.2 . . ?
C03A C041 H041 119.5 . . ?
C03A C041 C044 121.1(7) . . ?
C044 C041 H041 119.5 . . ?
C03R C042 C03Z 119.2(7) . . ?
C03R C042 H042 120.4 . . ?
C03Z C042 H042 120.4 . . ?
C03E C043 C03P 119.4(6) . . ?
C03E C043 H043 120.3 . . ?
C03P C043 H043 120.3 . . ?
C03U C044 H044 120.6 . . ?
C041 C044 C03U 118.7(6) . . ?
C041 C044 H044 120.6 . . ?
C03H C045 H045 120.5 . . ?
C03Z C045 C03H 119.0(7) . . ?
C03Z C045 H045 120.5 . . ?
C03O C046 H046 119.6 . . ?
C03Y C046 C03O 120.9(6) . . ?
C03Y C046 H046 119.6 . . ?
C02Y C047 C03G 120.7(6) . . ?
C02Y C047 H047 119.6 . . ?
C03G C047 H047 119.6 . . ?
S009 C048 H04A 109.5 . . ?
S009 C048 H04B 109.5 . . ?
S009 C048 H04C 109.5 . . ?
H04A C048 H04B 109.5 . . ?
H04A C048 H04C 109.5 . . ?
H04B C048 H04C 109.5 . . ?
S00A C049 H04G 109.5 . . ?
S00A C049 H04H 109.5 . . ?
S00A C049 H04I 109.5 . . ?
H04G C049 H04H 109.5 . . ?
H04G C049 H04I 109.5 . . ?
H04H C049 H04I 109.5 . . ?
S00A C04A H04J 109.5 . . ?
S00A C04A H04K 109.5 . . ?
S00A C04A H04L 109.5 . . ?
H04J C04A H04K 109.5 . . ?
H04J C04A H04L 109.5 . . ?
H04K C04A H04L 109.5 . . ?
S009 C04B H04D 109.5 . . ?
S009 C04B H04E 109.5 . . ?
S009 C04B H04F 109.5 . . ?
H04D C04B H04E 109.5 . . ?
H04D C04B H04F 109.5 . . ?
H04E C04B H04F 109.5 . . ?
S00B C04C H04M 109.5 . . ?
S00B C04C H04N 109.5 . . ?
S00B C04C H04O 109.5 . . ?
H04M C04C H04N 109.5 . . ?
H04M C04C H04O 109.5 . . ?
H04N C04C H04O 109.5 . . ?
S00B C04F H04P 109.5 . . ?
S00B C04F H04Q 109.5 . . ?
S00B C04F H04R 109.5 . . ?
H04P C04F H04Q 109.5 . . ?
H04P C04F H04R 109.5 . . ?
H04Q C04F H04R 109.5 . . ?
C2 S1 C3 102.2(5) . . ?
O5 S1 C2 99.9(6) . . ?
O5 S1 C3 98.2(6) . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.713
