#------------------------------------------------------------------------------
#$Date: 2019-11-04 13:06:20 +0200 (Mon, 04 Nov 2019) $
#$Revision: 222827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/42/4034284.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4034284
loop_
_publ_author_name
'Ward, Jonathan S.'
'Nobuyasu, Roberto S.'
'Fox, Mark A.'
'Aguilar, Juan A.'
'Hall, David'
'Batsanov, Andrei S.'
'Ren, Zhongjie'
'Dias, Fernando B.'
'Bryce, Martin R.'
_publ_section_title
;
 Impact of Methoxy Substituents on Thermally Activated Delayed
 Fluorescence and Room-Temperature Phosphorescence in All-Organic
 Donor-Acceptor Systems.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3801
_journal_page_last               3816
_journal_paper_doi               10.1021/acs.joc.8b02848
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C42 H34 N2 O4 S3, 1.6(C6 H5 Cl)'
_chemical_formula_sum            'C51.6 H42 Cl1.6 N2 O4 S3'
_chemical_formula_weight         906.97
_chemical_melting_point          622
_chemical_name_systematic
'Synthesis of 2,8-Bis(1,9-dimethyl-3-methoxyphenothiazin-10-yl)dibenzothiophene-S,S-dioxide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-09-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.4493(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3637(6)
_cell_length_b                   14.6487(5)
_cell_length_c                   28.5013(9)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      65.24
_cell_measurement_theta_min      3.356
_cell_volume                     9015.3(5)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
'ShelXL 2018/3 multi-CPU version (Sheldrick, 2015a)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            93916
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.710
_diffrn_reflns_theta_min         3.102
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS-2016/2 (Krause et al., 2015) was used for absorption correction. 
 wR2(int) was 0.1163 before and 0.0639 after correction. The Ratio of 
 minimum to maximum transmission is 0.8304. The λ/2 correction factor 
 is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       prism
_exptl_crystal_F_000             3782
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         15593
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0874P)²+15.2413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9163
_reflns_number_total             15593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo8b02848_si_002.cif
_cod_data_source_block           3b_17s311
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4034284
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.394
_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
 C39-C28 = C39B-C28B
 1.5 with sigma of 0.02
 O3B'-C43'
 1.4 with sigma of 0.02
 C7S-C8S \\sim C9S-C8S \\sim C9S_$1-C7S
 with sigma of 0.02
 C26-C21 \\sim C26B-C21B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C1SA) = Uiso(C6S)
Uiso(C2SA) = Uiso(C2S)
Uiso(C3S) = Uiso(C3SA)
Uiso(C5S) = Uiso(C6SA)
Uanis(C9S) = Uanis(C8S) = Uanis(C7S)
Uiso(C2T) = Uiso(C3TA)
Uiso(C6TB) = Uiso(C5TB) = Uiso(C4TB) = Uiso(C3TB) = Uiso(C2TB)
Uiso(C6T) = Uiso(C1A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H16(0.2) H37(0.2) O4(0.8) O5(0.8) C21(0.8) C22(0.8) H22(0.8)
 C23(0.8) H23(0.8) C24(0.8) H24(0.8) C26(0.8) H26A(0.8) H26B(0.8) H26C(0.8)
 C27(0.8) C28(0.8) C29(0.8) H29(0.8) C30(0.8) H30(0.8) C31(0.8) H31(0.8)
 C32(0.8) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C42(0.8) H42A(0.8) H42B(0.8)
 H42C(0.8) C43(0.8) H43A(0.8) H43B(0.8) H43C(0.8) O4B(0.2) C27B(0.2) C28B(0.2)
 C29B(0.2) H29B(0.2) C30B(0.2) C31B(0.2) H31B(0.2) C32B(0.2) C39B(0.5)
 H39D(0.5) H39E(0.5) H39F(0.5) C42B(0.2) H42D(0.2) H42E(0.2) H42F(0.2) O3B(0.2)
 C21B(0.2) C22B(0.2) H22B(0.2) C23B(0.2) C24B(0.2) H24B(0.2) C26B(0.2)
 H26D(0.2) H26E(0.2) H26F(0.2) C41B(0.2) H41A(0.2) H41B(0.2) H41C(0.2)
 O3'(0.63) O4B'(0.42) H16'(0.63) H23'(0.37) H30'(0.58) H37'(0.42) C41'(0.63)
 H41D(0.63) H41E(0.63) H41F(0.63) C44'(0.42) H44A(0.42) H44B(0.42) H44C(0.42)
 O3B'(0.37) C43'(0.37) H43D(0.37) H43E(0.37) H43F(0.37) O4'(0.58) C42'(0.58)
 H42G(0.58) H42H(0.58) H42I(0.58) Cl2(0.5) C1T(0.5) C2T(0.5) H2T(0.5) C3T(0.5)
 H3T(0.5) C4T(0.5) H4T(0.5) C5T(0.5) H5T(0.5) C6T(0.5) H6T(0.5) Cl2A(0.38)
 C1TA(0.38) C1A(0.38) H1A(0.38) C5TA(0.38) H5TA(0.38) C4TA(0.38) H4TA(0.38)
 C3TA(0.38) H3TA(0.38) C2TA(0.38) H2TA(0.38) Cl2B(0.12) C1TB(0.12) C6TB(0.12)
 H6TB(0.12) C5TB(0.12) H5TB(0.12) C4TB(0.12) H4TB(0.12) C3TB(0.12) H3TB(0.12)
 C2TB(0.12) H2TB(0.12) Cl1(0.48) C1S(0.6) C6S(0.6) H6S(0.6) C5S(0.6) H5S(0.6)
 C4S(0.6) H4S(0.6) C3S(0.6) H3S(0.6) C2S(0.6) H2S(0.6) Cl1A(0.4) C1SA(0.4)
 C6SA(0.4) H6SA(0.4) C5SA(0.4) H5SA(0.4) C4SA(0.4) H4SA(0.4) C3SA(0.4)
 H3SA(0.4) C2SA(0.4) H2SA(0.4) Cl1B(0.12) Cl4(0.2) C7S(0.4) C9S(0.4) H9S(0.4)
 C8S(0.4) H8S(0.4)
6.a Riding coordinates:
 C16(H16), C39B(H39D,H39E,H39F), C16'(H16'), C37'(H37'), C41'(H41D,H41E,H41F),
 C44'(H44A,H44B,H44C), C43'(H43D,H43E,H43F)
6.b Me refined with riding coordinates:
 C26B(H26D,H26E,H26F), C41B(H41A,H41B,H41C)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C17(H17),
 C36(H36), C37(H37), C38(H38), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30),
  C31(H31), C29B(H29B), C31B(H31B), C22B(H22B), C24B(H24B), C2'(H2'), C3'(H3'),
 C5'(H5'), C8'(H8'), C10'(H10'), C11'(H11'), C15'(H15'), C17'(H17'), C22'(H22'),
  C23'(H23'), C24'(H24'), C29'(H29'), C30'(H30'), C31'(H31'), C36'(H36'),
 C38'(H38'), C2T(H2T), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T), C1A(H1A),
 C5TA(H5TA), C4TA(H4TA), C3TA(H3TA), C2TA(H2TA), C6TB(H6TB), C5TB(H5TB),
 C4TB(H4TB), C3TB(H3TB), C2TB(H2TB), C6S(H6S), C5S(H5S), C4S(H4S), C3S(H3S),
 C2S(H2S), C6SA(H6SA), C5SA(H5SA), C4SA(H4SA), C3SA(H3SA), C2SA(H2SA),
 C12S(H12S), C16S(H16S), C15S(H15S), C13S(H13S), C14S(H14S), C9S(H9S), C8S(H8S)
6.d Fitted hexagon refined as free rotating group:
 C1T(C2T,C3T,C4T,C5T,C6T), C1TA(C1A,C5TA,C4TA,C3TA,C2TA), C1TB(C6TB,C5TB,C4TB,
 C3TB,C2TB), C1S(C6S,C5S,C4S,C3S,C2S), C1SA(C6SA,C5SA,C4SA,C3SA,C2SA)
6.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C40(H40A,H40B,H40C), C26(H26A,H26B,H26C), C39(H39A,H39B,
 H39C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C42B(H42D,H42E,H42F),
 C25'(H25D,H25E,H25F), C26'(H26G,H26H,H26I), C39'(H39G,H39H,H39I), C40'(H40D,
 H40E,H40F), C42'(H42G,H42H,H42I)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
S1 S 0.40933(5) 0.36708(7) 0.36099(4) 0.0284(3) Uani 1 1 d . U . . .
S2 S 0.25195(5) 0.38506(8) 0.07868(5) 0.0406(3) Uani 1 1 d . U . . .
S3 S 0.07031(6) 0.37386(10) 0.31869(5) 0.0515(4) Uani 1 1 d . U . . .
O1 O 0.41889(13) 0.4642(2) 0.36722(12) 0.0369(8) Uani 1 1 d . U . . .
O2 O 0.45854(13) 0.3108(2) 0.39450(11) 0.0372(8) Uani 1 1 d . U . . .
N1 N 0.31404(17) 0.2356(3) 0.14869(13) 0.0335(9) Uani 1 1 d . U . . .
N2 N 0.16396(15) 0.2296(2) 0.34451(14) 0.0320(8) Uani 1 1 d . U . . .
C1 C 0.38790(18) 0.3349(3) 0.29733(16) 0.0274(9) Uani 1 1 d . U . . .
C2 C 0.42378(19) 0.3401(3) 0.26765(16) 0.0291(10) Uani 1 1 d . U . . .
H2 H 0.464707 0.363803 0.281207 0.035 Uiso 1 1 calc R . . . .
C3 C 0.39783(19) 0.3096(3) 0.21814(17) 0.0328(10) Uani 1 1 d . U . . .
H3 H 0.420860 0.314595 0.197069 0.039 Uiso 1 1 calc R . . . .
C4 C 0.33794(19) 0.2713(3) 0.19808(16) 0.0288(10) Uani 1 1 d . U . . .
C5 C 0.30286(18) 0.2683(3) 0.22808(16) 0.0287(10) Uani 1 1 d . U . . .
H5 H 0.261886 0.244735 0.214568 0.034 Uiso 1 1 calc R . . . .
C6 C 0.32780(17) 0.2998(3) 0.27766(16) 0.0263(9) Uani 1 1 d . U . . .
C7 C 0.29880(18) 0.2996(3) 0.31532(16) 0.0261(9) Uani 1 1 d . U . . .
C8 C 0.24035(19) 0.2671(3) 0.30896(17) 0.0297(10) Uani 1 1 d . U . . .
H8 H 0.213467 0.244333 0.276906 0.036 Uiso 1 1 calc R . . . .
C9 C 0.22117(18) 0.2681(3) 0.35004(17) 0.0291(10) Uani 1 1 d . U . . .
C10 C 0.26080(19) 0.3059(3) 0.39655(17) 0.0323(10) Uani 1 1 d . U . . .
H10 H 0.247499 0.308627 0.424132 0.039 Uiso 1 1 calc R . . . .
C11 C 0.31869(19) 0.3392(3) 0.40289(16) 0.0290(10) Uani 1 1 d . U . . .
H11 H 0.345125 0.364585 0.434409 0.035 Uiso 1 1 calc R . . . .
C12 C 0.33731(18) 0.3348(3) 0.36206(16) 0.0261(9) Uani 1 1 d . U . . .
C13 C 0.2483(2) 0.2233(3) 0.12475(17) 0.0363(11) Uani 1 1 d . U . . .
C14 C 0.2139(2) 0.2916(3) 0.09242(17) 0.0347(11) Uani 1 1 d . U . . .
C15 C 0.1492(2) 0.2876(4) 0.0711(2) 0.0506(14) Uani 1 1 d . U . . .
H15 H 0.125624 0.334335 0.049062 0.061 Uiso 1 1 calc R . . . .
C16 C 0.1205(2) 0.2136(5) 0.0830(2) 0.0650(17) Uani 1 1 d . U . . .
H16 H 0.076520 0.210806 0.070419 0.078 Uiso 0.2 1 d R . P A 2
C17 C 0.1549(3) 0.1438(4) 0.1127(2) 0.0639(16) Uani 1 1 d . U . . .
H17 H 0.134020 0.092513 0.119106 0.077 Uiso 1 1 calc R . . . .
C18 C 0.2188(3) 0.1456(3) 0.13365(19) 0.0489(13) Uani 1 1 d . U . . .
C19 C 0.3200(2) 0.3302(4) 0.08094(18) 0.0413(12) Uani 1 1 d . U . . .
C20 C 0.3441(2) 0.2587(4) 0.11465(18) 0.0414(12) Uani 1 1 d . U . . .
C25 C 0.2564(3) 0.0672(4) 0.1652(2) 0.0702(18) Uani 1 1 d . U . . .
H25A H 0.281073 0.039586 0.147737 0.105 Uiso 1 1 calc GR . . . .
H25B H 0.228463 0.021263 0.169679 0.105 Uiso 1 1 calc GR . . . .
H25C H 0.284061 0.090051 0.198421 0.105 Uiso 1 1 calc GR . . . .
C33 C 0.0955(2) 0.3113(3) 0.37589(18) 0.0363(11) Uani 1 1 d . U . . .
C34 C 0.14018(19) 0.2447(3) 0.38365(18) 0.0331(10) Uani 1 1 d . U . . .
C35 C 0.1607(2) 0.1921(3) 0.42800(19) 0.0410(12) Uani 1 1 d . U . . .
C36 C 0.1374(2) 0.2114(4) 0.4644(2) 0.0497(14) Uani 1 1 d . U . . .
H36 H 0.151755 0.177845 0.495241 0.060 Uiso 1 1 calc R . . . .
C37 C 0.0933(2) 0.2795(4) 0.4569(2) 0.0500(14) Uani 1 1 d . U . . .
H37 H 0.078507 0.292355 0.482956 0.060 Uiso 0.2 1 calc R . P B 2
C38 C 0.0707(2) 0.3285(4) 0.41223(19) 0.0456(13) Uani 1 1 d . U . . .
H38 H 0.039069 0.372867 0.406484 0.055 Uiso 1 1 calc R . . . .
C40 C 0.2067(3) 0.1170(4) 0.4352(2) 0.0607(17) Uani 1 1 d . U . . .
H40A H 0.189775 0.072184 0.407787 0.091 Uiso 1 1 calc GR . . . .
H40B H 0.215303 0.087136 0.467929 0.091 Uiso 1 1 calc GR . . . .
H40C H 0.245123 0.142525 0.434462 0.091 Uiso 1 1 calc GR . . . .
O4 O 0.07295(19) 0.2918(4) 0.49583(15) 0.0572(13) Uani 0.8 1 d . U P C 1
O5 O 0.0559(2) 0.2052(4) 0.0661(2) 0.090(2) Uani 0.8 1 d . U P D 1
C21 C 0.3932(5) 0.2055(8) 0.1151(3) 0.053(3) Uani 0.8 1 d D U P E 1
C22 C 0.4225(4) 0.2321(8) 0.0826(3) 0.077(3) Uani 0.8 1 d . U P E 1
H22 H 0.457978 0.199842 0.083101 0.093 Uiso 0.8 1 calc R . P E 1
C23 C 0.4004(4) 0.3046(9) 0.0502(4) 0.077(4) Uani 0.8 1 d . U P E 1
H23 H 0.421427 0.321838 0.028841 0.092 Uiso 0.8 1 calc R . P E 1
C24 C 0.3480(4) 0.3537(9) 0.0475(4) 0.055(3) Uani 0.8 1 d . U P E 1
H24 H 0.332003 0.401638 0.023596 0.065 Uiso 0.8 1 calc R . P E 1
C26 C 0.4173(7) 0.1253(8) 0.1488(4) 0.068(4) Uani 0.8 1 d D U P E 1
H26A H 0.433631 0.145277 0.184317 0.103 Uiso 0.8 1 calc GR . P E 1
H26B H 0.450513 0.096363 0.141052 0.103 Uiso 0.8 1 calc GR . P E 1
H26C H 0.383780 0.081282 0.143325 0.103 Uiso 0.8 1 calc GR . P E 1
C27 C 0.1184(6) 0.2163(10) 0.2954(5) 0.038(2) Uani 0.8 1 d . U P F 1
C28 C 0.1199(5) 0.1401(8) 0.2662(4) 0.056(2) Uani 0.8 1 d D U P F 1
C29 C 0.0759(4) 0.1356(8) 0.2166(4) 0.067(2) Uani 0.8 1 d . U P F 1
H29 H 0.076752 0.085508 0.195730 0.081 Uiso 0.8 1 calc R . P F 1
C30 C 0.0314(5) 0.2017(9) 0.1972(4) 0.070(3) Uani 0.8 1 d . U P F 1
H30 H 0.003115 0.198103 0.162910 0.084 Uiso 0.8 1 calc R . P F 1
C31 C 0.0276(3) 0.2732(8) 0.2272(3) 0.057(2) Uani 0.8 1 d . U P F 1
H31 H -0.004561 0.317184 0.214536 0.069 Uiso 0.8 1 calc R . P F 1
C32 C 0.0715(5) 0.2800(8) 0.2763(4) 0.044(2) Uani 0.8 1 d . U P F 1
C39 C 0.1701(6) 0.0640(8) 0.2898(6) 0.046(3) Uani 0.5 1 d D U P F 1
H39A H 0.206241 0.090484 0.316842 0.070 Uiso 0.5 1 calc GR . P F 1
H39B H 0.182636 0.038598 0.263390 0.070 Uiso 0.5 1 calc GR . P F 1
H39C H 0.152708 0.015313 0.303976 0.070 Uiso 0.5 1 calc GR . P F 1
C42 C 0.0242(3) 0.3573(6) 0.4888(3) 0.065(2) Uani 0.8 1 d . U P C 1
H42A H -0.012889 0.339157 0.459719 0.097 Uiso 0.8 1 calc GR . P C 1
H42B H 0.037754 0.417754 0.482559 0.097 Uiso 0.8 1 calc GR . P C 1
H42C H 0.014651 0.359335 0.519427 0.097 Uiso 0.8 1 calc GR . P C 1
C43 C 0.0189(4) 0.2770(8) 0.0344(4) 0.124(5) Uani 0.8 1 d . U P D 1
H43A H 0.030425 0.285437 0.005014 0.186 Uiso 0.8 1 calc GR . P D 1
H43B H 0.026028 0.333946 0.053837 0.186 Uiso 0.8 1 calc GR . P D 1
H43C H -0.025058 0.260560 0.022608 0.186 Uiso 0.8 1 calc GR . P D 1
O4B O -0.0151(9) 0.2557(13) 0.1479(8) 0.060(5) Uiso 0.2 1 d . U P F 2
C27B C 0.111(3) 0.234(4) 0.288(2) 0.029(12) Uiso 0.2 1 d . U P F 2
C28B C 0.110(2) 0.159(2) 0.2527(15) 0.028(9) Uiso 0.2 1 d D U P F 2
C29B C 0.0622(16) 0.175(2) 0.2057(12) 0.024(7) Uiso 0.2 1 d . U P F 2
H29B H 0.055085 0.129746 0.180064 0.029 Uiso 0.2 1 calc R . P F 2
C30B C 0.0244(11) 0.2510(16) 0.1938(11) 0.018(6) Uiso 0.2 1 d . U P F 2
C31B C 0.0274(16) 0.317(2) 0.2313(13) 0.038(9) Uiso 0.2 1 d . U P F 2
H31B H -0.000847 0.366880 0.222940 0.045 Uiso 0.2 1 calc R . P F 2
C32B C 0.072(2) 0.308(2) 0.2806(16) 0.022(9) Uiso 0.2 1 d . U P F 2
C39B C 0.1527(9) 0.0743(14) 0.2713(7) 0.071(6) Uiso 0.5 1 d D U P F 2
H39D H 0.140651 0.027966 0.244485 0.107 Uiso 0.5 1 d R . P F 2
H39E H 0.148341 0.049176 0.301675 0.107 Uiso 0.5 1 d R . P F 2
H39F H 0.195851 0.092116 0.279525 0.107 Uiso 0.5 1 d R . P F 2
C42B C -0.0514(18) 0.335(3) 0.1322(16) 0.091(12) Uiso 0.2 1 d . U P F 2
H42D H -0.028585 0.381288 0.121326 0.137 Uiso 0.2 1 calc GR . P F 2
H42E H -0.060794 0.359511 0.160560 0.137 Uiso 0.2 1 calc GR . P F 2
H42F H -0.090157 0.320582 0.103854 0.137 Uiso 0.2 1 calc GR . P F 2
O3B O 0.4426(9) 0.3964(14) 0.0358(8) 0.068(6) Uiso 0.2 1 d . U P E -1
C21B C 0.4070(17) 0.229(2) 0.1210(16) 0.028(9) Uiso 0.2 1 d D U P E -1
C22B C 0.4333(16) 0.2737(19) 0.0891(13) 0.030(8) Uiso 0.2 1 d . U P E -1
H22B H 0.470769 0.249973 0.088359 0.036 Uiso 0.2 1 calc R . P E -1
C23B C 0.409(2) 0.346(2) 0.0607(16) 0.049(11) Uiso 0.2 1 d . U P E -1
C24B C 0.354(3) 0.382(4) 0.059(2) 0.061(15) Uiso 0.2 1 d . U P E -1
H24B H 0.339737 0.439865 0.044456 0.073 Uiso 0.2 1 calc R . P E -1
C26B C 0.429(3) 0.149(3) 0.1558(18) 0.044(12) Uiso 0.2 1 d D U P E -1
H26D H 0.399312 0.136697 0.171911 0.066 Uiso 0.2 1 calc R . P E -1
H26E H 0.431749 0.095407 0.136255 0.066 Uiso 0.2 1 calc R . P E -1
H26F H 0.469593 0.162394 0.181944 0.066 Uiso 0.2 1 calc R . P E -1
C41B C 0.507(2) 0.379(3) 0.0450(19) 0.123(16) Uiso 0.2 1 d . U P E -1
H41A H 0.520492 0.420789 0.024391 0.185 Uiso 0.2 1 calc R . P E -1
H41B H 0.532257 0.388788 0.081015 0.185 Uiso 0.2 1 calc R . P E -1
H41C H 0.511702 0.315860 0.035782 0.185 Uiso 0.2 1 calc R . P E -1
S1' S 0.09008(4) 0.49935(7) 0.64179(4) 0.0281(3) Uani 1 1 d . U . . .
S2' S 0.24549(5) 0.51057(8) 0.92236(5) 0.0382(3) Uani 1 1 d . U . . .
S3' S 0.42469(6) 0.51678(9) 0.68271(5) 0.0442(3) Uani 1 1 d . U . . .
O1' O 0.08195(13) 0.5965(2) 0.63594(12) 0.0362(8) Uani 1 1 d . U . . .
O2' O 0.03972(13) 0.4450(2) 0.60775(11) 0.0354(7) Uani 1 1 d . U . . .
O3' O 0.0669(3) 0.4679(5) 0.9843(2) 0.0706(19) Uani 0.63 1 d . U P G 1
O4B' O 0.5156(4) 0.3898(8) 0.8598(3) 0.075(3) Uani 0.42 1 d . U P H -3
N1' N 0.18011(16) 0.3616(2) 0.85311(13) 0.0297(8) Uani 1 1 d . U . . .
N2' N 0.33785(15) 0.3643(2) 0.66307(14) 0.0290(8) Uani 1 1 d . U . . .
C1' C 0.10990(18) 0.4661(3) 0.70519(16) 0.0263(9) Uani 1 1 d . U . . .
C2' C 0.07423(19) 0.4720(3) 0.73391(18) 0.0329(10) Uani 1 1 d . U . . .
H2' H 0.033979 0.498016 0.720037 0.039 Uiso 1 1 calc R . . . .
C3' C 0.09790(19) 0.4391(3) 0.78374(17) 0.0316(10) Uani 1 1 d . U . . .
H3' H 0.073753 0.443450 0.803954 0.038 Uiso 1 1 calc R . . . .
C4' C 0.15747(18) 0.3995(3) 0.80418(17) 0.0273(9) Uani 1 1 d . U . . .
C5' C 0.19327(19) 0.3970(3) 0.77444(16) 0.0277(9) Uani 1 1 d . U . . .
H5' H 0.234015 0.372584 0.788151 0.033 Uiso 1 1 calc R . . . .
C6' C 0.16966(18) 0.4297(3) 0.72533(16) 0.0254(9) Uani 1 1 d . U . . .
C7' C 0.19985(18) 0.4306(3) 0.68851(16) 0.0261(9) Uani 1 1 d . U . . .
C8' C 0.25900(18) 0.3997(3) 0.69628(16) 0.0264(9) Uani 1 1 d . U . . .
H8' H 0.285603 0.378493 0.728808 0.032 Uiso 1 1 calc R . . . .
C9' C 0.27923(18) 0.4000(3) 0.65585(17) 0.0271(9) Uani 1 1 d . U . . .
C10' C 0.24001(19) 0.4340(3) 0.60854(17) 0.0304(10) Uani 1 1 d . U . . .
H10' H 0.253905 0.435106 0.581267 0.036 Uiso 1 1 calc R . . . .
C11' C 0.18093(19) 0.4661(3) 0.60078(17) 0.0307(10) Uani 1 1 d . U . . .
H11' H 0.154295 0.488717 0.568592 0.037 Uiso 1 1 calc R . . . .
C12' C 0.16239(18) 0.4642(3) 0.64100(16) 0.0265(9) Uani 1 1 d . U . . .
C13' C 0.24610(19) 0.3474(3) 0.87661(17) 0.0316(10) Uani 1 1 d . U . . .
C14' C 0.2731(2) 0.2683(3) 0.86652(19) 0.0448(12) Uani 1 1 d . U . . .
C15' C 0.3371(3) 0.2646(4) 0.8856(2) 0.0562(14) Uani 1 1 d . U . . .
H15' H 0.356809 0.212460 0.878740 0.067 Uiso 1 1 calc R . . . .
C16' C 0.3728(2) 0.3342(5) 0.9143(2) 0.0622(16) Uani 1 1 d . U . . .
H16' H 0.416669 0.330191 0.926030 0.075 Uiso 0.63 1 d R . P I 1
C17' C 0.3465(2) 0.4100(4) 0.92654(19) 0.0506(14) Uani 1 1 d . U . . .
H17' H 0.371581 0.457137 0.947190 0.061 Uiso 1 1 calc R . . . .
C18' C 0.2820(2) 0.4159(3) 0.90780(17) 0.0362(11) Uani 1 1 d . U . . .
C19' C 0.17719(19) 0.4574(3) 0.92149(17) 0.0319(10) Uani 1 1 d . U . . .
C20' C 0.15128(19) 0.3875(3) 0.88742(17) 0.0316(10) Uani 1 1 d . U . . .
C21' C 0.0989(2) 0.3407(4) 0.88760(18) 0.0410(12) Uani 1 1 d . U . . .
C22' C 0.0718(2) 0.3719(4) 0.9202(2) 0.0502(14) Uani 1 1 d . U . . .
H22' H 0.035293 0.343027 0.919943 0.060 Uiso 1 1 calc R . . . .
C23' C 0.0964(2) 0.4431(4) 0.95266(19) 0.0436(12) Uani 1 1 d . U . . .
H23' H 0.076474 0.463109 0.974326 0.052 Uiso 0.37 1 calc R . P G 2
C24' C 0.1502(2) 0.4869(3) 0.95449(19) 0.0413(12) Uani 1 1 d . U . . .
H24' H 0.167749 0.535498 0.977608 0.050 Uiso 1 1 calc R . . . .
C25' C 0.2347(3) 0.1916(4) 0.8357(2) 0.0610(16) Uani 1 1 d . U . . .
H25D H 0.213436 0.160916 0.854958 0.091 Uiso 1 1 calc GR . . . .
H25E H 0.261542 0.147824 0.827837 0.091 Uiso 1 1 calc GR . . . .
H25F H 0.204030 0.215784 0.803986 0.091 Uiso 1 1 calc GR . . . .
C26' C 0.0726(3) 0.2617(4) 0.8526(2) 0.0580(16) Uani 1 1 d . U . . .
H26G H 0.048107 0.284529 0.818482 0.087 Uiso 1 1 calc GR . . . .
H26H H 0.045959 0.225554 0.865047 0.087 Uiso 1 1 calc GR . . . .
H26I H 0.106392 0.223456 0.851479 0.087 Uiso 1 1 calc GR . . . .
C27' C 0.38487(19) 0.3622(3) 0.71383(17) 0.0328(10) Uani 1 1 d . U . . .
C28' C 0.3888(2) 0.2901(4) 0.7474(2) 0.0431(12) Uani 1 1 d . U . . .
C29' C 0.4339(2) 0.2966(5) 0.7964(2) 0.0587(15) Uani 1 1 d . U . . .
H29' H 0.436727 0.250201 0.820434 0.070 Uiso 1 1 calc R . . . .
C30' C 0.4745(2) 0.3691(5) 0.8105(2) 0.0658(17) Uani 1 1 d . U . . .
H30' H 0.504456 0.372064 0.844211 0.079 Uiso 0.58 1 calc R . P H 1
C31' C 0.4724(2) 0.4372(5) 0.7767(2) 0.0561(15) Uani 1 1 d . U . . .
H31' H 0.501002 0.486393 0.786571 0.067 Uiso 1 1 calc R . . . .
C32' C 0.4276(2) 0.4324(4) 0.72794(18) 0.0392(11) Uani 1 1 d . U . . .
C33' C 0.40395(19) 0.4461(3) 0.62887(18) 0.0332(10) Uani 1 1 d . U . . .
C34' C 0.36195(18) 0.3757(3) 0.62397(16) 0.0274(9) Uani 1 1 d . U . . .
C35' C 0.3452(2) 0.3163(3) 0.58296(19) 0.0377(11) Uani 1 1 d . U . . .
C36' C 0.3702(2) 0.3306(4) 0.54639(19) 0.0484(14) Uani 1 1 d . U . . .
H36' H 0.358768 0.291234 0.517765 0.058 Uiso 1 1 calc R . . . .
C37' C 0.4115(2) 0.4014(4) 0.5511(2) 0.0528(14) Uani 1 1 d . U . . .
H37' H 0.427562 0.410661 0.525442 0.063 Uiso 0.42 1 d R . P J 2
C38' C 0.4294(2) 0.4589(4) 0.59306(18) 0.0437(12) Uani 1 1 d . U . . .
H38' H 0.458751 0.506137 0.596961 0.052 Uiso 1 1 calc R . . . .
C39' C 0.3467(3) 0.2086(4) 0.7315(2) 0.0545(14) Uani 1 1 d . U . . .
H39G H 0.303878 0.229190 0.713883 0.082 Uiso 1 1 calc GR . . . .
H39H H 0.349951 0.173289 0.761605 0.082 Uiso 1 1 calc GR . . . .
H39I H 0.358827 0.170277 0.708660 0.082 Uiso 1 1 calc GR . . . .
C40' C 0.3013(3) 0.2385(4) 0.5773(2) 0.0533(15) Uani 1 1 d . U . . .
H40D H 0.312353 0.207060 0.609940 0.080 Uiso 1 1 calc GR . . . .
H40E H 0.303857 0.195619 0.551812 0.080 Uiso 1 1 calc GR . . . .
H40F H 0.258914 0.262080 0.566493 0.080 Uiso 1 1 calc GR . . . .
C41' C 0.0894(5) 0.5416(9) 1.0183(4) 0.095(4) Uani 0.63 1 d . U P G 1
H41D H 0.089348 0.597356 0.999322 0.143 Uiso 0.63 1 d R . P G 1
H41E H 0.131738 0.528366 1.041992 0.143 Uiso 0.63 1 d R . P G 1
H41F H 0.062668 0.550096 1.037382 0.143 Uiso 0.63 1 d R . P G 1
C44' C 0.5521(8) 0.4700(14) 0.8757(7) 0.117(8) Uani 0.42 1 d . U P H -3
H44A H 0.584081 0.470332 0.861259 0.175 Uiso 0.42 1 d R . P H -3
H44B H 0.571881 0.470942 0.912819 0.175 Uiso 0.42 1 d R . P H -3
H44C H 0.525751 0.524032 0.863929 0.175 Uiso 0.42 1 d R . P H -3
O3B' O 0.4384(4) 0.3378(9) 0.9323(5) 0.079(4) Uani 0.37 1 d D U P K -2
C43' C 0.4762(9) 0.4139(15) 0.9526(10) 0.125(10) Uani 0.37 1 d D U P K -2
H43D H 0.519633 0.396450 0.961909 0.188 Uiso 0.37 1 d R . P K -2
H43E H 0.465663 0.462950 0.927339 0.188 Uiso 0.37 1 d R . P K -2
H43F H 0.469943 0.435330 0.982899 0.188 Uiso 0.37 1 d R . P K -2
O4' O 0.4277(3) 0.4163(6) 0.5113(2) 0.074(2) Uani 0.58 1 d . U P L -1
C42' C 0.4723(5) 0.4861(11) 0.5149(4) 0.109(6) Uani 0.58 1 d . U P L -1
H42G H 0.479529 0.488392 0.483302 0.164 Uiso 0.58 1 calc GR . P L -1
H42H H 0.511209 0.472443 0.543314 0.164 Uiso 0.58 1 calc GR . P L -1
H42I H 0.456448 0.545287 0.520708 0.164 Uiso 0.58 1 calc GR . P L -1
Cl2 Cl 0.05477(16) 0.5541(3) 0.22592(15) 0.0873(11) Uani 0.5 1 d . U P M 1
C1T C 0.1024(4) 0.5388(7) 0.1958(4) 0.064(4) Uiso 0.5 1 d . U P M 1
C2T C 0.1409(5) 0.4628(7) 0.2072(4) 0.090(3) Uiso 0.5 1 d G U P M 1
H2T H 0.138290 0.418449 0.230571 0.107 Uiso 0.5 1 calc R . P M 1
C3T C 0.1834(5) 0.4516(6) 0.1842(4) 0.083(4) Uiso 0.5 1 d G U P M 1
H3T H 0.209718 0.399696 0.191944 0.100 Uiso 0.5 1 calc R . P M 1
C4T C 0.1873(4) 0.5165(7) 0.1499(4) 0.101(5) Uiso 0.5 1 d G U P M 1
H4T H 0.216258 0.508858 0.134257 0.122 Uiso 0.5 1 calc R . P M 1
C5T C 0.1487(5) 0.5925(7) 0.1386(4) 0.101(5) Uiso 0.5 1 d G U P M 1
H5T H 0.151371 0.636774 0.115196 0.122 Uiso 0.5 1 calc R . P M 1
C6T C 0.1063(4) 0.6036(6) 0.1616(4) 0.075(3) Uiso 0.5 1 d G U P M 1
H6T H 0.079942 0.655529 0.153823 0.090 Uiso 0.5 1 calc R . P M 1
Cl2A Cl 0.1462(4) 0.5721(5) 0.0877(3) 0.151(3) Uani 0.38 1 d . U P N 2
C1TA C 0.1276(7) 0.5489(10) 0.1375(5) 0.090(6) Uiso 0.38 1 d . U P N 2
C1A C 0.0893(7) 0.6039(8) 0.1527(5) 0.075(3) Uiso 0.38 1 d G U P N 2
H1A H 0.069825 0.655694 0.132990 0.090 Uiso 0.38 1 calc R . P N 2
C5TA C 0.0796(7) 0.5832(10) 0.1966(6) 0.120(9) Uiso 0.38 1 d G U P N 2
H5TA H 0.053421 0.620783 0.207002 0.144 Uiso 0.38 1 calc R . P N 2
C4TA C 0.1081(8) 0.5074(11) 0.2254(5) 0.110(8) Uiso 0.38 1 d G U P N 2
H4TA H 0.101438 0.493203 0.255462 0.132 Uiso 0.38 1 calc R . P N 2
C3TA C 0.1464(7) 0.4523(10) 0.2102(6) 0.090(3) Uiso 0.38 1 d G U P N 2
H3TA H 0.165859 0.400533 0.229911 0.107 Uiso 0.38 1 calc R . P N 2
C2TA C 0.1561(7) 0.4731(10) 0.1663(6) 0.126(9) Uiso 0.38 1 d G U P N 2
H2TA H 0.182263 0.435444 0.155900 0.151 Uiso 0.38 1 calc R . P N 2
Cl2B Cl -0.0303(8) 0.3830(12) 0.1212(8) 0.092(5) Uiso 0.12 1 d . U P O 3
C1TB C 0.0421(11) 0.427(2) 0.1514(12) 0.057(12) Uiso 0.12 1 d . U P O 3
C6TB C 0.0949(15) 0.3795(17) 0.1548(13) 0.065(7) Uiso 0.12 1 d G U P O 3
H6TB H 0.091625 0.317914 0.143693 0.078 Uiso 0.12 1 calc R . P O 3
C5TB C 0.1524(12) 0.422(2) 0.1744(13) 0.065(7) Uiso 0.12 1 d G U P O 3
H5TB H 0.188526 0.389246 0.176650 0.078 Uiso 0.12 1 calc R . P O 3
C4TB C 0.1572(12) 0.512(2) 0.1906(14) 0.065(7) Uiso 0.12 1 d G U P O 3
H4TB H 0.196520 0.541055 0.203973 0.078 Uiso 0.12 1 calc R . P O 3
C3TB C 0.1044(15) 0.5599(18) 0.1872(14) 0.065(7) Uiso 0.12 1 d G U P O 3
H3TB H 0.107614 0.621534 0.198339 0.078 Uiso 0.12 1 calc R . P O 3
C2TB C 0.0468(12) 0.518(2) 0.1677(13) 0.065(7) Uiso 0.12 1 d G U P O 3
H2TB H 0.010712 0.550204 0.165382 0.078 Uiso 0.12 1 calc R . P O 3
Cl1 Cl 0.10247(17) 0.5586(3) 0.47419(15) 0.1027(15) Uani 0.48 1 d . U P P 1
C1S C 0.1807(2) 0.5815(5) 0.4866(3) 0.080(4) Uani 0.6 1 d . U P P 1
C6S C 0.2163(3) 0.5232(5) 0.4703(3) 0.075(3) Uiso 0.6 1 d G U P P 1
H6S H 0.198284 0.469634 0.451689 0.090 Uiso 0.6 1 calc R . P P 1
C5S C 0.2782(3) 0.5432(5) 0.4812(3) 0.079(2) Uiso 0.6 1 d G U P P 1
H5S H 0.302518 0.503324 0.470017 0.094 Uiso 0.6 1 calc R . P P 1
C4S C 0.3045(2) 0.6215(6) 0.5084(3) 0.077(3) Uiso 0.6 1 d G U P P 1
H4S H 0.346862 0.635194 0.515809 0.092 Uiso 0.6 1 calc R . P P 1
C3S C 0.2690(3) 0.6798(5) 0.5247(3) 0.082(2) Uiso 0.6 1 d G U P P 1
H3S H 0.286972 0.733375 0.543271 0.098 Uiso 0.6 1 calc R . P P 1
C2S C 0.2071(3) 0.6598(5) 0.5138(3) 0.058(2) Uiso 0.6 1 d G U P P 1
H2S H 0.182737 0.699687 0.524944 0.070 Uiso 0.6 1 calc R . P P 1
Cl1A Cl 0.1719(2) 0.4750(3) 0.46676(15) 0.0816(14) Uani 0.4 1 d . U P Q 2
C1SA C 0.2309(4) 0.5525(7) 0.4884(5) 0.075(3) Uiso 0.4 1 d . U P Q 2
C6SA C 0.2835(6) 0.5349(8) 0.4783(5) 0.079(2) Uiso 0.4 1 d G U P Q 2
H6SA H 0.285493 0.481677 0.459930 0.094 Uiso 0.4 1 calc R . P Q 2
C5SA C 0.3333(5) 0.5950(9) 0.4952(5) 0.085(5) Uiso 0.4 1 d G U P Q 2
H5SA H 0.369278 0.582901 0.488288 0.103 Uiso 0.4 1 calc R . P Q 2
C4SA C 0.3304(4) 0.6728(8) 0.5221(5) 0.077(5) Uiso 0.4 1 d G U P Q 2
H4SA H 0.364457 0.713881 0.533634 0.092 Uiso 0.4 1 calc R . P Q 2
C3SA C 0.2778(5) 0.6905(7) 0.5322(5) 0.082(2) Uiso 0.4 1 d G U P Q 2
H3SA H 0.275850 0.743638 0.550621 0.098 Uiso 0.4 1 calc R . P Q 2
C2SA C 0.2280(4) 0.6303(8) 0.5154(5) 0.058(2) Uiso 0.4 1 d G U P Q 2
H2SA H 0.192064 0.642414 0.522264 0.070 Uiso 0.4 1 calc R . P Q 2
Cl1B Cl 0.3920(8) 0.6445(11) 0.5342(6) 0.093(5) Uani 0.12 1 d . U P R 3
Cl3 Cl 0.05509(7) 0.19422(11) 0.72380(6) 0.0678(4) Uani 1 1 d . U . . .
C12S C 0.1001(2) 0.2358(3) 0.6525(2) 0.0459(13) Uani 1 1 d . U . . .
H12S H 0.070434 0.283729 0.642408 0.055 Uiso 1 1 calc R . . . .
C16S C 0.1448(2) 0.1040(4) 0.7053(2) 0.0538(14) Uani 1 1 d . U . . .
H16S H 0.145972 0.063145 0.731502 0.065 Uiso 1 1 calc R . . . .
C11S C 0.1041(2) 0.1764(3) 0.69162(19) 0.0408(12) Uani 1 1 d . U . . .
C15S C 0.1836(3) 0.0930(4) 0.6796(3) 0.0725(19) Uani 1 1 d . U . . .
H15S H 0.212036 0.043530 0.688082 0.087 Uiso 1 1 calc R . . . .
C13S C 0.1410(3) 0.2220(4) 0.6289(3) 0.0705(18) Uani 1 1 d . U . . .
H13S H 0.140462 0.262654 0.602811 0.085 Uiso 1 1 calc R . . . .
C14S C 0.1816(3) 0.1528(5) 0.6418(3) 0.081(2) Uani 1 1 d . U . . .
H14S H 0.209152 0.144981 0.624716 0.097 Uiso 1 1 calc R . . . .
Cl4 Cl 0.4781(7) 0.5283(8) 0.8975(4) 0.124(4) Uani 0.2 1 d . U P K 2
C7S C 0.4883(9) 0.5179(12) 0.9518(10) 0.102(5) Uani 0.4 1 d D U P K 2
C9S C 0.5309(9) 0.4204(14) 1.0212(9) 0.102(5) Uani 0.4 1 d D U P K 2
H9S H 0.552189 0.366414 1.036929 0.122 Uiso 0.4 1 calc R . P K 2
C8S C 0.5187(9) 0.4379(13) 0.9716(10) 0.102(5) Uani 0.4 1 d D U P K 2
H8S H 0.530704 0.396508 0.951377 0.122 Uiso 0.4 1 calc R . P K 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 1.00 0.1190
-1.00 -1.00 -1.00 0.1530
0.00 0.00 1.00 0.0200
0.00 0.00 -1.00 0.0130
1.00 1.00 0.00 0.1440
-1.00 0.00 0.00 0.0260
1.00 0.00 0.00 0.0090
0.00 -1.00 0.00 0.2070
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
O1 S1 C1 111.3(2) . .
O1 S1 C12 111.59(19) . .
O2 S1 O1 115.86(19) . .
O2 S1 C1 111.88(19) . .
O2 S1 C12 111.17(19) . .
C1 S1 C12 92.79(19) . .
C14 S2 C19 99.3(2) . .
C33 S3 C32 97.8(4) . .
C32B S3 C33 104.6(16) . .
C4 N1 C13 117.9(4) . .
C4 N1 C20 118.7(4) . .
C13 N1 C20 114.7(4) . .
C9 N2 C34 119.0(4) . .
C9 N2 C27 119.4(7) . .
C9 N2 C27B 116(3) . .
C34 N2 C27B 113(3) . .
C27 N2 C34 115.0(6) . .
C2 C1 S1 127.6(3) . .
C6 C1 S1 111.1(3) . .
C6 C1 C2 121.3(4) . .
C1 C2 H2 121.0 . .
C3 C2 C1 118.0(4) . .
C3 C2 H2 121.0 . .
C2 C3 H3 119.2 . .
C2 C3 C4 121.6(4) . .
C4 C3 H3 119.2 . .
N1 C4 C3 120.6(4) . .
C5 C4 N1 120.1(4) . .
C5 C4 C3 119.3(4) . .
C4 C5 H5 120.1 . .
C6 C5 C4 119.9(4) . .
C6 C5 H5 120.1 . .
C1 C6 C7 112.4(4) . .
C5 C6 C1 119.9(4) . .
C5 C6 C7 127.7(4) . .
C8 C7 C6 127.4(4) . .
C12 C7 C6 112.9(3) . .
C12 C7 C8 119.7(4) . .
C7 C8 H8 120.1 . .
C7 C8 C9 119.9(4) . .
C9 C8 H8 120.1 . .
N2 C9 C8 119.7(4) . .
N2 C9 C10 121.3(4) . .
C8 C9 C10 119.0(4) . .
C9 C10 H10 119.3 . .
C11 C10 C9 121.3(4) . .
C11 C10 H10 119.3 . .
C10 C11 H11 120.8 . .
C10 C11 C12 118.5(4) . .
C12 C11 H11 120.8 . .
C7 C12 S1 110.9(3) . .
C7 C12 C11 121.6(4) . .
C11 C12 S1 127.5(3) . .
C14 C13 N1 117.9(4) . .
C14 C13 C18 120.2(4) . .
C18 C13 N1 121.8(4) . .
C13 C14 S2 119.7(3) . .
C13 C14 C15 120.9(4) . .
C15 C14 S2 119.4(4) . .
C14 C15 H15 120.9 . .
C16 C15 C14 118.1(5) . .
C16 C15 H15 120.9 . .
C15 C16 H16 119.8 . .
C15 C16 O5 122.9(6) . .
C17 C16 C15 120.6(5) . .
C17 C16 H16 119.6 . .
C17 C16 O5 116.4(5) . .
C16 C17 H17 118.9 . .
C16 C17 C18 122.2(5) . .
C18 C17 H17 118.9 . .
C13 C18 C25 120.5(5) . .
C17 C18 C13 117.6(5) . .
C17 C18 C25 121.9(5) . .
C20 C19 S2 119.5(4) . .
C20 C19 C24 119.3(6) . .
C20 C19 C24B 124(2) . .
C24 C19 S2 121.1(6) . .
C24 C19 C24B 21(2) . .
C24B C19 S2 113(2) . .
N1 C20 C21B 124.6(15) . .
C19 C20 N1 118.1(4) . .
C19 C20 C21B 115.4(14) . .
C21 C20 N1 118.5(6) . .
C21 C20 C19 123.2(6) . .
C21 C20 C21B 18.2(16) . .
C18 C25 H25A 109.5 . .
C18 C25 H25B 109.5 . .
C18 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C34 C33 S3 118.6(3) . .
C34 C33 C38 120.8(4) . .
C38 C33 S3 120.6(4) . .
C33 C34 N2 118.4(4) . .
C33 C34 C35 120.6(4) . .
C35 C34 N2 121.0(4) . .
C34 C35 C40 120.5(4) . .
C36 C35 C34 118.1(4) . .
C36 C35 C40 121.3(5) . .
C35 C36 H36 119.4 . .
C35 C36 C37 121.1(5) . .
C37 C36 H36 119.4 . .
C36 C37 H37 119.5 . .
C38 C37 C36 121.0(5) . .
C38 C37 H37 119.5 . .
O4 C37 C36 115.8(5) . .
O4 C37 C38 123.2(5) . .
C33 C38 H38 120.9 . .
C37 C38 C33 118.2(4) . .
C37 C38 H38 120.9 . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 O4 C42 118.2(5) . .
C16 O5 C43 117.3(6) . .
C20 C21 C22 116.7(9) . .
C20 C21 C26 124.1(9) . .
C20 C21 C22B 104.8(13) . .
C20 C21 C26B 124(2) . .
C22 C21 C26 119.1(9) . .
C22 C21 C22B 21.4(12) . .
C22 C21 C26B 115(2) . .
C26 C21 C22B 127.1(14) . .
C26B C21 C26 17(2) . .
C26B C21 C22B 117(3) . .
C21 C22 H22 119.7 . .
C21 C22 C23B 115.2(16) . .
C23 C22 C21 120.5(8) . .
C23 C22 H22 119.7 . .
C23 C22 C23B 20.0(15) . .
C21B C22 C21 19.1(18) . .
C21B C22 H22 120.1 . .
C21B C22 C23 116.6(19) . .
C21B C22 C23B 105(2) . .
C22B C22 C21 108(4) . .
C22B C22 H22 102.6 . .
C22B C22 C23 59(3) . .
C22B C22 C21B 90(4) . .
C22B C22 C23B 39(4) . .
C23B C22 H22 121.1 . .
C22 C23 H23 119.0 . .
C22 C23 C24 122.1(9) . .
C22 C23 O3B 129.2(10) . .
C22 C23 C24B 121(2) . .
C24 C23 H23 119.0 . .
C24 C23 O3B 98.5(11) . .
C24 C23 C24B 17(2) . .
O3B C23 H23 36.5 . .
C22B C23 C22 28.6(14) . .
C22B C23 H23 113.4 . .
C22B C23 C24 119.6(19) . .
C22B C23 O3B 106.5(17) . .
C22B C23 C24B 110(3) . .
C23B C23 C22 115(4) . .
C23B C23 H23 85.4 . .
C23B C23 C24 70(4) . .
C23B C23 O3B 49(4) . .
C23B C23 C22B 87(4) . .
C23B C23 C24B 53(4) . .
C24B C23 H23 116.7 . .
C24B C23 O3B 89(2) . .
C19 C24 C23 117.9(9) . .
C19 C24 H24 121.1 . .
C23 C24 H24 121.1 . .
C23B C24 C19 121(2) . .
C23B C24 C23 28.2(15) . .
C23B C24 H24 110.8 . .
C24B C24 C19 80(7) . .
C24B C24 C23 111(7) . .
C24B C24 H24 79.2 . .
C24B C24 C23B 84(7) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
C21 C26 C21B 15.0(15) . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C21B C26 H26A 98.3 . .
C21B C26 H26B 105.5 . .
C21B C26 H26C 123.7 . .
C28 C27 N2 121.3(11) . .
C32 C27 N2 118.7(11) . .
C32 C27 C28 120.0(11) . .
C27 C28 C39 119.7(10) . .
C29 C28 C27 117.6(11) . .
C29 C28 C39 122.7(10) . .
C28 C29 H29 119.1 . .
C30 C29 C28 121.7(9) . .
C30 C29 H29 119.1 . .
C29 C30 H30 119.8 . .
C29 C30 C31 120.4(9) . .
C31 C30 H30 119.8 . .
C30 C31 H31 120.6 . .
C30 C31 C32 118.8(10) . .
C32 C31 H31 120.6 . .
C27 C32 S3 117.1(9) . .
C27 C32 C31 121.2(11) . .
C31 C32 S3 121.7(9) . .
C28 C39 H39A 109.5 . .
C28 C39 H39B 109.5 . .
C28 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O4 C42 H42A 109.5 . .
O4 C42 H42B 109.5 . .
O4 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O5 C43 H43A 109.5 . .
O5 C43 H43B 109.5 . .
O5 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C30B O4B C42B 119(3) . .
C28B C27B N2 116(4) . .
C32B C27B N2 113(4) . .
C32B C27B C28B 131(4) . .
C27B C28B C39B 122(3) . .
C29B C28B C27B 109(3) . .
C29B C28B C39B 130(3) . .
C28B C29B H29B 117.5 . .
C30B C29B C28B 125(3) . .
C30B C29B H29B 117.5 . .
O4B C30B C29B 116(3) . .
O4B C30B C31B 123(2) . .
C29B C30B C31B 121(3) . .
C30B C31B H31B 120.2 . .
C32B C31B C30B 120(3) . .
C32B C31B H31B 120.2 . .
C27B C32B S3 128(4) . .
C27B C32B C31B 115(4) . .
C31B C32B S3 118(3) . .
C28B C39B H39D 109.2 . .
C28B C39B H39E 109.3 . .
C28B C39B H39F 110.0 . .
H39D C39B H39E 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.4 . .
O4B C42B H42D 109.5 . .
O4B C42B H42E 109.5 . .
O4B C42B H42F 109.5 . .
H42D C42B H42E 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
C23B O3B C23 20.2(15) . .
C41B O3B C23 117(2) . .
C41B O3B C23B 123(3) . .
C20 C21B C26 106(2) . .
C20 C21B C26B 113(3) . .
C22 C21B C20 119(3) . .
C22 C21B C26 113(3) . .
C22 C21B C22B 27.3(14) . .
C22 C21B C26B 117(4) . .
C22B C21B C20 116(3) . .
C22B C21B C26 133(3) . .
C22B C21B C26B 131(4) . .
C26B C21B C26 14(2) . .
C21 C22B H22B 117.1 . .
C22 C22B C21 51(3) . .
C22 C22B C23 93(4) . .
C22 C22B C21B 63(3) . .
C22 C22B H22B 85.0 . .
C22 C22B C23B 122(5) . .
C23 C22B C21 111(2) . .
C23 C22B C21B 119(3) . .
C23 C22B H22B 113.3 . .
C23 C22B C23B 30.3(19) . .
C21B C22B C21 13.2(18) . .
C21B C22B H22B 118.0 . .
C23B C22B C21 123(3) . .
C23B C22B C21B 124(3) . .
C23B C22B H22B 118.0 . .
C23 C23B C22 45(3) . .
C23 C23B C24 82(4) . .
C23 C23B O3B 111(5) . .
C23 C23B C22B 63(4) . .
C23 C23B C24B 104(5) . .
C24 C23B C22 103(2) . .
C24 C23B O3B 123(3) . .
C24 C23B C24B 22(2) . .
O3B C23B C22 126(3) . .
C22B C23B C22 18.4(16) . .
C22B C23B C24 115(3) . .
C22B C23B O3B 121(3) . .
C22B C23B C24B 121(4) . .
C24B C23B C22 115(4) . .
C24B C23B O3B 118(4) . .
C19 C24B C23 102(3) . .
C19 C24B H24B 121.4 . .
C23 C24B H24B 132.6 . .
C24 C24B C19 78(7) . .
C24 C24B C23 52(6) . .
C24 C24B C23B 74(7) . .
C24 C24B H24B 117.3 . .
C23B C24B C19 117(5) . .
C23B C24B C23 23.0(18) . .
C23B C24B H24B 121.4 . .
C21 C26B C21B 17.9(16) . .
C21 C26B H26D 101.2 . .
C21 C26B H26E 98.7 . .
C21 C26B H26F 127.3 . .
C21B C26B H26D 109.5 . .
C21B C26B H26E 109.5 . .
C21B C26B H26F 109.5 . .
H26D C26B H26E 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
O3B C41B H41A 109.5 . .
O3B C41B H41B 109.5 . .
O3B C41B H41C 109.5 . .
H41A C41B H41B 109.5 . .
H41A C41B H41C 109.5 . .
H41B C41B H41C 109.5 . .
O1' S1' O2' 115.47(19) . .
O1' S1' C1' 111.4(2) . .
O1' S1' C12' 111.72(19) . .
O2' S1' C1' 111.47(19) . .
O2' S1' C12' 111.53(19) . .
C1' S1' C12' 93.1(2) . .
C18' S2' C19' 99.5(2) . .
C33' S3' C32' 98.4(2) . .
C23' O3' C41' 120.2(7) . .
C30' O4B' C44' 126.7(12) . .
C4' N1' C13' 116.7(3) . .
C4' N1' C20' 118.4(3) . .
C20' N1' C13' 114.7(3) . .
C9' N2' C27' 118.7(3) . .
C9' N2' C34' 119.4(3) . .
C34' N2' C27' 113.9(3) . .
C2' C1' S1' 127.9(3) . .
C2' C1' C6' 121.1(4) . .
C6' C1' S1' 111.0(3) . .
C1' C2' H2' 120.4 . .
C1' C2' C3' 119.3(4) . .
C3' C2' H2' 120.4 . .
C2' C3' H3' 119.8 . .
C2' C3' C4' 120.4(4) . .
C4' C3' H3' 119.8 . .
N1' C4' C3' 120.7(4) . .
C5' C4' N1' 120.3(4) . .
C5' C4' C3' 118.9(4) . .
C4' C5' H5' 119.8 . .
C6' C5' C4' 120.3(4) . .
C6' C5' H5' 119.8 . .
C1' C6' C7' 112.3(4) . .
C5' C6' C1' 120.0(4) . .
C5' C6' C7' 127.7(4) . .
C8' C7' C6' 127.0(4) . .
C8' C7' C12' 119.2(4) . .
C12' C7' C6' 113.7(4) . .
C7' C8' H8' 120.2 . .
C7' C8' C9' 119.7(4) . .
C9' C8' H8' 120.2 . .
C8' C9' N2' 119.6(4) . .
C10' C9' N2' 121.1(4) . .
C10' C9' C8' 119.4(4) . .
C9' C10' H10' 119.4 . .
C11' C10' C9' 121.1(4) . .
C11' C10' H10' 119.4 . .
C10' C11' H11' 121.0 . .
C12' C11' C10' 118.1(4) . .
C12' C11' H11' 121.0 . .
C7' C12' S1' 109.8(3) . .
C11' C12' S1' 127.6(3) . .
C11' C12' C7' 122.6(4) . .
C14' C13' N1' 120.6(4) . .
C18' C13' N1' 118.0(4) . .
C18' C13' C14' 121.3(4) . .
C13' C14' C25' 121.7(5) . .
C15' C14' C13' 117.1(5) . .
C15' C14' C25' 121.1(5) . .
C14' C15' H15' 119.2 . .
C16' C15' C14' 121.7(5) . .
C16' C15' H15' 119.2 . .
C15' C16' H16' 119.4 . .
C15' C16' C17' 121.4(5) . .
C15' C16' O3B' 124.7(7) . .
C17' C16' H16' 119.2 . .
C17' C16' O3B' 113.9(8) . .
C16' C17' H17' 120.8 . .
C16' C17' C18' 118.3(5) . .
C18' C17' H17' 120.8 . .
C13' C18' S2' 119.5(3) . .
C13' C18' C17' 119.9(5) . .
C17' C18' S2' 120.6(4) . .
C20' C19' S2' 119.2(3) . .
C20' C19' C24' 121.1(4) . .
C24' C19' S2' 119.7(4) . .
C19' C20' N1' 118.8(4) . .
C19' C20' C21' 120.5(4) . .
C21' C20' N1' 120.7(4) . .
C20' C21' C26' 120.7(4) . .
C22' C21' C20' 117.6(5) . .
C22' C21' C26' 121.6(4) . .
C21' C22' H22' 119.2 . .
C23' C22' C21' 121.6(5) . .
C23' C22' H22' 119.2 . .
O3' C23' C24' 121.6(5) . .
C22' C23' O3' 117.3(5) . .
C22' C23' H23' 119.5 . .
C22' C23' C24' 121.0(4) . .
C24' C23' H23' 119.5 . .
C19' C24' C23' 117.9(5) . .
C19' C24' H24' 121.0 . .
C23' C24' H24' 121.0 . .
C14' C25' H25D 109.5 . .
C14' C25' H25E 109.5 . .
C14' C25' H25F 109.5 . .
H25D C25' H25E 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
C21' C26' H26G 109.5 . .
C21' C26' H26H 109.5 . .
C21' C26' H26I 109.5 . .
H26G C26' H26H 109.5 . .
H26G C26' H26I 109.5 . .
H26H C26' H26I 109.5 . .
C28' C27' N2' 121.7(4) . .
C32' C27' N2' 117.7(4) . .
C32' C27' C28' 120.6(4) . .
C27' C28' C39' 121.9(5) . .
C29' C28' C27' 117.2(5) . .
C29' C28' C39' 120.9(5) . .
C28' C29' H29' 119.4 . .
C30' C29' C28' 121.2(5) . .
C30' C29' H29' 119.4 . .
C29' C30' O4B' 126.3(8) . .
C29' C30' H30' 119.4 . .
C31' C30' O4B' 111.9(8) . .
C31' C30' C29' 121.3(5) . .
C31' C30' H30' 119.4 . .
C30' C31' H31' 120.8 . .
C30' C31' C32' 118.5(6) . .
C32' C31' H31' 120.8 . .
C27' C32' S3' 119.0(4) . .
C27' C32' C31' 121.0(5) . .
C31' C32' S3' 120.0(4) . .
C34' C33' S3' 118.2(3) . .
C38' C33' S3' 120.9(4) . .
C38' C33' C34' 120.9(4) . .
C33' C34' N2' 118.5(4) . .
C35' C34' N2' 120.8(4) . .
C35' C34' C33' 120.7(4) . .
C34' C35' C36' 118.2(4) . .
C34' C35' C40' 121.9(4) . .
C36' C35' C40' 119.9(4) . .
C35' C36' H36' 119.5 . .
C37' C36' C35' 121.0(5) . .
C37' C36' H36' 119.5 . .
C36' C37' H37' 119.8 . .
C36' C37' C38' 120.3(5) . .
C38' C37' H37' 119.8 . .
O4' C37' C36' 116.7(5) . .
O4' C37' C38' 122.6(5) . .
C33' C38' C37' 118.8(4) . .
C33' C38' H38' 120.6 . .
C37' C38' H38' 120.6 . .
C28' C39' H39G 109.5 . .
C28' C39' H39H 109.5 . .
C28' C39' H39I 109.5 . .
H39G C39' H39H 109.5 . .
H39G C39' H39I 109.5 . .
H39H C39' H39I 109.5 . .
C35' C40' H40D 109.5 . .
C35' C40' H40E 109.5 . .
C35' C40' H40F 109.5 . .
H40D C40' H40E 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
O3' C41' H41D 109.6 . .
O3' C41' H41E 109.6 . .
O3' C41' H41F 109.2 . .
H41D C41' H41E 109.5 . .
H41D C41' H41F 109.4 . .
H41E C41' H41F 109.5 . .
O4B' C44' H44A 109.4 . .
O4B' C44' H44B 109.4 . .
O4B' C44' H44C 109.6 . .
H44A C44' H44B 109.5 . .
H44A C44' H44C 109.5 . .
H44B C44' H44C 109.5 . .
C43' O3B' C16' 126.9(13) . .
O3B' C43' H43D 109.1 . .
O3B' C43' H43E 109.7 . .
O3B' C43' H43F 109.6 . .
O3B' C43' C7S 150(2) . .
O3B' C43' C9S 123(2) . .
H43D C43' H43E 109.4 . .
H43D C43' H43F 109.5 . .
H43E C43' H43F 109.5 . .
C7S C43' H43D 94.9 . .
C7S C43' H43E 42.7 . .
C7S C43' H43F 77.8 . .
C7S C43' C9S 84.9(14) . .
C9S C43' H43D 60.8 . .
C9S C43' H43E 127.3 . .
C9S C43' H43F 48.8 . .
C8S C43' O3B' 148(3) . .
C8S C43' H43D 39.7 . .
C8S C43' H43E 93.4 . .
C8S C43' H43F 82.1 . .
C8S C43' C7S 60.9(15) . .
C8S C43' C9S 43.8(18) . .
C37' O4' C42' 119.0(7) . .
O4' C42' H42G 109.5 . .
O4' C42' H42H 109.5 . .
O4' C42' H42I 109.5 . .
H42G C42' H42H 109.5 . .
H42G C42' H42I 109.5 . .
H42H C42' H42I 109.5 . .
C2T C1T Cl2 119.4(6) . .
C2T C1T C6T 120.0 . .
C6T C1T Cl2 120.5(6) . .
C1T C2T H2T 120.0 . .
C3T C2T C1T 120.0 . .
C3T C2T H2T 120.0 . .
C2T C3T H3T 120.0 . .
C2T C3T C4T 120.0 . .
C4T C3T H3T 120.0 . .
C3T C4T H4T 120.0 . .
C3T C4T C5T 120.0 . .
C5T C4T H4T 120.0 . .
C4T C5T H5T 120.0 . .
C6T C5T C4T 120.0 . .
C6T C5T H5T 120.0 . .
C1T C6T H6T 120.0 . .
C5T C6T C1T 120.0 . .
C5T C6T H6T 120.0 . .
C1A C1TA Cl2A 123.6(10) . .
C1A C1TA C2TA 120.0 . .
C2TA C1TA Cl2A 116.3(10) . .
C1TA C1A H1A 120.0 . .
C5TA C1A C1TA 120.0 . .
C5TA C1A H1A 120.0 . .
C1A C5TA H5TA 120.0 . .
C1A C5TA C4TA 120.0 . .
C4TA C5TA H5TA 120.0 . .
C5TA C4TA H4TA 120.0 . .
C3TA C4TA C5TA 120.0 . .
C3TA C4TA H4TA 120.0 . .
C4TA C3TA H3TA 120.0 . .
C4TA C3TA C2TA 120.0 . .
C2TA C3TA H3TA 120.0 . .
C1TA C2TA H2TA 120.0 . .
C3TA C2TA C1TA 120.0 . .
C3TA C2TA H2TA 120.0 . .
C6TB C1TB Cl2B 122(2) . .
C6TB C1TB C2TB 120.0 . .
C2TB C1TB Cl2B 118(2) . .
C1TB C6TB H6TB 120.0 . .
C1TB C6TB C5TB 120.0 . .
C5TB C6TB H6TB 120.0 . .
C6TB C5TB H5TB 120.0 . .
C4TB C5TB C6TB 120.0 . .
C4TB C5TB H5TB 120.0 . .
C5TB C4TB H4TB 120.0 . .
C3TB C4TB C5TB 120.0 . .
C3TB C4TB H4TB 120.0 . .
C4TB C3TB H3TB 120.0 . .
C2TB C3TB C4TB 120.0 . .
C2TB C3TB H3TB 120.0 . .
C1TB C2TB H2TB 120.0 . .
C3TB C2TB C1TB 120.0 . .
C3TB C2TB H2TB 120.0 . .
C6S C1S Cl1 121.6(5) . .
C6S C1S C2S 120.0 . .
C2S C1S Cl1 118.4(5) . .
C1S C6S H6S 120.0 . .
C1S C6S C5S 120.0 . .
C5S C6S H6S 120.0 . .
C6S C5S H5S 120.0 . .
C4S C5S C6S 120.0 . .
C4S C5S H5S 120.0 . .
C5S C4S H4S 120.0 . .
C5S C4S C3S 120.0 . .
C3S C4S H4S 120.0 . .
C4S C3S H3S 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C1S C2S H2S 120.0 . .
C3S C2S C1S 120.0 . .
C3S C2S H2S 120.0 . .
C6SA C1SA Cl1A 117.2(7) . .
C6SA C1SA C2SA 120.0 . .
C2SA C1SA Cl1A 122.8(7) . .
C1SA C6SA H6SA 120.0 . .
C5SA C6SA C1SA 120.0 . .
C5SA C6SA H6SA 120.0 . .
C6SA C5SA H5SA 120.0 . .
C6SA C5SA C4SA 120.0 . .
C4SA C5SA H5SA 120.0 . .
C5SA C4SA H4SA 120.0 . .
C5SA C4SA C3SA 120.0 . .
C3SA C4SA H4SA 120.0 . .
C4SA C3SA H3SA 120.0 . .
C2SA C3SA C4SA 120.0 . .
C2SA C3SA H3SA 120.0 . .
C1SA C2SA H2SA 120.0 . .
C3SA C2SA C1SA 120.0 . .
C3SA C2SA H2SA 120.0 . .
C11S C12S H12S 121.6 . .
C13S C12S H12S 121.6 . .
C13S C12S C11S 116.9(5) . .
C11S C16S H16S 121.2 . .
C15S C16S H16S 121.2 . .
C15S C16S C11S 117.7(6) . .
C12S C11S Cl3 118.3(4) . .
C16S C11S Cl3 119.3(4) . .
C16S C11S C12S 122.5(5) . .
C16S C15S H15S 119.7 . .
C16S C15S C14S 120.7(6) . .
C14S C15S H15S 119.7 . .
C12S C13S H13S 119.0 . .
C14S C13S C12S 122.0(6) . .
C14S C13S H13S 119.0 . .
C15S C14S H14S 119.9 . .
C13S C14S C15S 120.2(6) . .
C13S C14S H14S 119.9 . .
Cl4 C7S C43' 99.2(17) . .
C9S C7S C43' 123(2) 3_667 .
C9S C7S Cl4 124(2) 3_667 .
C9S C7S C8S 124(2) 3_667 .
C8S C7S C43' 39.2(11) . .
C8S C7S Cl4 111.6(19) . .
C43' C9S H9S 118.2 . .
C7S C9S C43' 112.2(18) 3_667 .
C7S C9S H9S 120.7 3_667 .
C8S C9S C43' 30.6(12) . .
C8S C9S C7S 119(2) . 3_667
C8S C9S H9S 120.7 . .
C43' C8S C7S 80(2) . .
C43' C8S C9S 106(3) . .
C43' C8S H8S 84.8 . .
C7S C8S H8S 121.3 . .
C9S C8S C7S 117(2) . .
C9S C8S H8S 121.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.441(3) .
S1 O2 1.440(3) .
S1 C1 1.753(4) .
S1 C12 1.759(4) .
S2 C14 1.755(5) .
S2 C19 1.760(5) .
S3 C33 1.763(5) .
S3 C32 1.837(11) .
S3 C32B 1.46(4) .
N1 C4 1.403(5) .
N1 C13 1.433(6) .
N1 C20 1.438(6) .
N2 C9 1.403(5) .
N2 C34 1.440(5) .
N2 C27 1.412(13) .
N2 C27B 1.62(5) .
C1 C2 1.402(6) .
C1 C6 1.396(5) .
C2 H2 0.9500 .
C2 C3 1.380(6) .
C3 H3 0.9500 .
C3 C4 1.410(6) .
C4 C5 1.393(6) .
C5 H5 0.9500 .
C5 C6 1.385(6) .
C6 C7 1.472(6) .
C7 C8 1.391(5) .
C7 C12 1.391(6) .
C8 H8 0.9500 .
C8 C9 1.404(6) .
C9 C10 1.409(6) .
C10 H10 0.9500 .
C10 C11 1.383(6) .
C11 H11 0.9500 .
C11 C12 1.391(6) .
C13 C14 1.389(6) .
C13 C18 1.404(6) .
C14 C15 1.400(6) .
C15 H15 0.9500 .
C15 C16 1.383(7) .
C16 H16 0.9505 .
C16 C17 1.376(8) .
C16 O5 1.404(7) .
C17 H17 0.9500 .
C17 C18 1.379(8) .
C18 C25 1.515(8) .
C19 C20 1.386(7) .
C19 C24 1.390(11) .
C19 C24B 1.40(6) .
C20 C21 1.384(11) .
C20 C21B 1.48(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C33 C34 1.384(6) .
C33 C38 1.389(6) .
C34 C35 1.400(6) .
C35 C36 1.371(7) .
C35 C40 1.497(6) .
C36 H36 0.9500 .
C36 C37 1.390(7) .
C37 H37 0.9500 .
C37 C38 1.380(7) .
C37 O4 1.376(6) .
C38 H38 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
O4 C42 1.443(7) .
O5 C43 1.441(10) .
C21 C22 1.401(14) .
C21 C26 1.486(9) .
C21 C22B 1.72(3) .
C21 C26B 1.41(5) .
C22 H22 0.9500 .
C22 C23 1.372(14) .
C22 C21B 1.28(4) .
C22 C22B 0.66(3) .
C22 C23B 1.76(4) .
C23 H23 0.9500 .
C23 C24 1.398(13) .
C23 O3B 1.80(2) .
C23 C22B 1.17(4) .
C23 C23B 0.67(4) .
C23 C24B 1.66(5) .
C24 H24 0.9500 .
C24 C23B 1.32(4) .
C24 C24B 0.52(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 C21B 1.69(4) .
C27 C28 1.400(16) .
C27 C32 1.382(17) .
C28 C29 1.397(14) .
C28 C39 1.572(14) .
C29 H29 0.9500 .
C29 C30 1.372(15) .
C30 H30 0.9500 .
C30 C31 1.376(13) .
C31 H31 0.9500 .
C31 C32 1.387(13) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
O4B C30B 1.28(3) .
O4B C42B 1.41(4) .
C27B C28B 1.49(7) .
C27B C32B 1.37(6) .
C28B C29B 1.39(5) .
C28B C39B 1.550(18) .
C29B H29B 0.9500 .
C29B C30B 1.38(4) .
C30B C31B 1.43(4) .
C31B H31B 0.9500 .
C31B C32B 1.40(5) .
C39B H39D 0.9796 .
C39B H39E 0.9806 .
C39B H39F 0.9800 .
C42B H42D 0.9800 .
C42B H42E 0.9800 .
C42B H42F 0.9800 .
O3B C23B 1.46(5) .
O3B C41B 1.45(5) .
C21B C22B 1.43(5) .
C21B C26B 1.495(19) .
C22B H22B 0.9500 .
C22B C23B 1.32(5) .
C23B C24B 1.37(6) .
C24B H24B 0.9500 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C41B H41A 0.9800 .
C41B H41B 0.9800 .
C41B H41C 0.9800 .
S1' O1' 1.438(3) .
S1' O2' 1.445(3) .
S1' C1' 1.754(4) .
S1' C12' 1.774(4) .
S2' C18' 1.758(5) .
S2' C19' 1.767(4) .
S3' C32' 1.769(5) .
S3' C33' 1.759(5) .
O3' C23' 1.375(7) .
O3' C41' 1.412(12) .
O4B' C30' 1.401(11) .
O4B' C44' 1.42(2) .
N1' C4' 1.404(5) .
N1' C13' 1.442(5) .
N1' C20' 1.434(5) .
N2' C9' 1.406(5) .
N2' C27' 1.445(6) .
N2' C34' 1.437(5) .
C1' C2' 1.376(6) .
C1' C6' 1.397(5) .
C2' H2' 0.9500 .
C2' C3' 1.398(6) .
C3' H3' 0.9500 .
C3' C4' 1.412(6) .
C4' C5' 1.400(6) .
C5' H5' 0.9500 .
C5' C6' 1.380(6) .
C6' C7' 1.471(6) .
C7' C8' 1.389(5) .
C7' C12' 1.392(6) .
C8' H8' 0.9500 .
C8' C9' 1.403(6) .
C9' C10' 1.400(6) .
C10' H10' 0.9500 .
C10' C11' 1.394(6) .
C11' H11' 0.9500 .
C11' C12' 1.372(6) .
C13' C14' 1.400(6) .
C13' C18' 1.390(7) .
C14' C15' 1.383(7) .
C14' C25' 1.496(8) .
C15' H15' 0.9500 .
C15' C16' 1.374(8) .
C16' H16' 0.9501 .
C16' C17' 1.377(8) .
C16' O3B' 1.418(11) .
C17' H17' 0.9500 .
C17' C18' 1.397(6) .
C19' C20' 1.381(6) .
C19' C24' 1.387(6) .
C20' C21' 1.405(6) .
C21' C22' 1.384(7) .
C21' C26' 1.497(7) .
C22' H22' 0.9500 .
C22' C23' 1.368(7) .
C23' H23' 0.9500 .
C23' C24' 1.394(7) .
C24' H24' 0.9500 .
C25' H25D 0.9800 .
C25' H25E 0.9800 .
C25' H25F 0.9800 .
C26' H26G 0.9800 .
C26' H26H 0.9800 .
C26' H26I 0.9800 .
C27' C28' 1.403(6) .
C27' C32' 1.382(7) .
C28' C29' 1.395(7) .
C28' C39' 1.502(7) .
C29' H29' 0.9500 .
C29' C30' 1.377(9) .
C30' H30' 0.9500 .
C30' C31' 1.374(8) .
C31' H31' 0.9500 .
C31' C32' 1.386(7) .
C33' C34' 1.393(6) .
C33' C38' 1.377(6) .
C34' C35' 1.388(6) .
C35' C36' 1.391(6) .
C35' C40' 1.500(6) .
C36' H36' 0.9500 .
C36' C37' 1.389(7) .
C37' H37' 0.9499 .
C37' C38' 1.391(7) .
C37' O4' 1.343(7) .
C38' H38' 0.9500 .
C39' H39G 0.9800 .
C39' H39H 0.9800 .
C39' H39I 0.9800 .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
C41' H41D 0.9801 .
C41' H41E 0.9799 .
C41' H41F 0.9801 .
C44' H44A 0.9798 .
C44' H44B 0.9801 .
C44' H44C 0.9801 .
O3B' C43' 1.403(16) .
C43' H43D 0.9801 .
C43' H43E 0.9801 .
C43' H43F 0.9796 .
C43' C7S 1.55(3) .
C43' C9S 1.89(3) .
C43' C8S 1.00(2) .
O4' C42' 1.435(11) .
C42' H42G 0.9800 .
C42' H42H 0.9800 .
C42' H42I 0.9800 .
Cl2 C1T 1.659(8) .
C1T C2T 1.3900 .
C1T C6T 1.3900 .
C2T H2T 0.9500 .
C2T C3T 1.3900 .
C3T H3T 0.9500 .
C3T C4T 1.3900 .
C4T H4T 0.9500 .
C4T C5T 1.3900 .
C5T H5T 0.9500 .
C5T C6T 1.3900 .
C6T H6T 0.9500 .
Cl2A C1TA 1.671(13) .
C1TA C1A 1.3900 .
C1TA C2TA 1.3900 .
C1A H1A 0.9500 .
C1A C5TA 1.3900 .
C5TA H5TA 0.9500 .
C5TA C4TA 1.3900 .
C4TA H4TA 0.9500 .
C4TA C3TA 1.3900 .
C3TA H3TA 0.9500 .
C3TA C2TA 1.3900 .
C2TA H2TA 0.9500 .
Cl2B C1TB 1.71(3) .
C1TB C6TB 1.3900 .
C1TB C2TB 1.3900 .
C6TB H6TB 0.9500 .
C6TB C5TB 1.3900 .
C5TB H5TB 0.9500 .
C5TB C4TB 1.3900 .
C4TB H4TB 0.9500 .
C4TB C3TB 1.3900 .
C3TB H3TB 0.9500 .
C3TB C2TB 1.3900 .
C2TB H2TB 0.9500 .
Cl1 C1S 1.756(6) .
C1S C6S 1.3900 .
C1S C2S 1.3900 .
C6S H6S 0.9500 .
C6S C5S 1.3900 .
C5S H5S 0.9500 .
C5S C4S 1.3900 .
C4S H4S 0.9500 .
C4S C3S 1.3900 .
C3S H3S 0.9500 .
C3S C2S 1.3900 .
C2S H2S 0.9500 .
Cl1A C1SA 1.710(9) .
C1SA C6SA 1.3900 .
C1SA C2SA 1.3900 .
C6SA H6SA 0.9500 .
C6SA C5SA 1.3900 .
C5SA H5SA 0.9500 .
C5SA C4SA 1.3900 .
C4SA H4SA 0.9500 .
C4SA C3SA 1.3900 .
C3SA H3SA 0.9500 .
C3SA C2SA 1.3900 .
C2SA H2SA 0.9500 .
Cl3 C11S 1.738(5) .
C12S H12S 0.9500 .
C12S C11S 1.389(7) .
C12S C13S 1.377(7) .
C16S H16S 0.9500 .
C16S C11S 1.378(7) .
C16S C15S 1.374(8) .
C15S H15S 0.9500 .
C15S C14S 1.377(9) .
C13S H13S 0.9500 .
C13S C14S 1.340(9) .
C14S H14S 0.9500 .
Cl4 C7S 1.48(3) .
C7S C9S 1.368(16) 3_667
C7S C8S 1.376(16) .
C9S H9S 0.9500 .
C9S C8S 1.356(16) .
C8S H8S 0.9500 .
