# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_1111_a
_database_code_depnum_ccdc_archive 'CCDC 1882632'
loop_
_audit_author_name
_audit_author_address
'Liangbing Gan'
;Peking University
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6.21 H2.28 Cl0.48 N0.07 O0.28 S0'
_chemical_formula_weight         99.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0014 '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'
N N 0.0053 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0093 0.0052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1098 0.1057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1316 0.1358 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9983(2)
_cell_length_b                   16.3521(4)
_cell_length_c                   19.4651(5)
_cell_angle_alpha                102.1630(10)
_cell_angle_beta                 90.8690(10)
_cell_angle_gamma                105.0910(10)
_cell_volume                     2995.41(12)
_cell_formula_units_Z            29
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9463
_cell_measurement_theta_min      2.663
_cell_measurement_theta_max      27.786

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.320
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6525
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SSRF, Beamline B17B'
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38088
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.214
_diffrn_reflns_theta_max         23.165
_diffrn_reflns_theta_full        23.048
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             9868
_reflns_number_gt                9265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9868
_refine_ls_number_parameters     1034
_refine_ls_number_restraints     631
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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
C1 C 0.3612(2) 0.57824(13) 0.52859(11) 0.0141(4) Uani 1 1 d . U . A 1
C3 C 0.6060(2) 0.66319(14) 0.54543(11) 0.0144(4) Uani 1 1 d . U . A 1
C4 C 0.6078(2) 0.64058(14) 0.61170(11) 0.0147(4) Uiso 1 1 d . U . A 1
C5 C 0.4834(2) 0.60327(14) 0.63971(11) 0.0157(4) Uani 1 1 d . U . A 1
C6 C 0.3529(2) 0.58584(14) 0.60238(11) 0.0149(4) Uani 1 1 d . U . A 1
C7 C 0.7121(2) 0.74960(15) 0.55404(11) 0.0146(4) Uani 1 1 d . U . A 1
C8 C 0.7864(2) 0.76653(15) 0.62328(11) 0.0159(5) Uani 1 1 d . U . A 1
C9 C 0.7222(2) 0.69856(15) 0.65838(11) 0.0162(5) Uani 1 1 d . U . A 1
C10 C 0.7145(2) 0.71515(15) 0.73103(12) 0.0175(5) Uani 1 1 d . U . A 1
C11 C 0.5863(3) 0.67700(15) 0.76013(11) 0.0172(5) Uani 1 1 d . U . A 1
C12 C 0.4729(3) 0.62512(14) 0.71492(11) 0.0168(5) Uani 1 1 d . U . A 1
C13 C 0.3349(2) 0.63174(14) 0.72545(11) 0.0162(5) Uani 1 1 d . U . A 1
C14 C 0.2570(2) 0.61363(14) 0.65628(11) 0.0145(4) Uani 1 1 d . U . A 1
C15 C 0.1605(2) 0.65949(14) 0.65190(11) 0.0141(4) Uani 1 1 d . U . A 1
C16 C 0.1481(2) 0.72665(15) 0.71221(11) 0.0148(4) Uani 1 1 d . U . A 1
C17 C 0.3140(2) 0.69091(15) 0.78451(11) 0.0162(5) Uani 1 1 d . U . A 1
C18 C 0.2178(2) 0.74057(15) 0.77770(11) 0.0170(5) Uani 1 1 d . U . A 1
C19 C 0.0868(2) 0.68065(14) 0.59017(11) 0.0145(4) Uani 1 1 d . U . A 1
C20 C 0.1309(2) 0.78013(14) 0.61051(11) 0.0136(4) Uani 1 1 d . U . A 1
C21 C 0.1306(2) 0.80014(15) 0.68663(11) 0.0153(4) Uani 1 1 d . U . A 1
C22 C 0.2011(2) 0.84361(14) 0.57775(11) 0.0141(4) Uani 1 1 d . U . A 1
C23 C 0.2738(2) 0.83753(14) 0.50771(11) 0.0156(4) Uani 1 1 d . U . A 1
C24 C 0.4094(2) 0.90888(13) 0.53031(10) 0.0145(4) Uani 1 1 d . U . A 1
C25 C 0.2623(2) 0.92989(14) 0.62075(11) 0.0160(4) Uani 1 1 d . U . A 1
C26 C 0.3889(3) 0.96928(14) 0.59220(11) 0.0159(4) Uani 1 1 d . U . A 1
C27 C 0.5427(2) 0.90506(14) 0.51714(10) 0.0144(4) Uani 1 1 d . U . A 1
C28 C 0.5947(2) 0.83080(14) 0.47729(11) 0.0154(4) Uani 1 1 d . U . A 1
C29 C 0.7022(2) 0.82178(15) 0.52964(11) 0.0148(4) Uani 1 1 d . U . A 1
C30 C 0.7531(2) 0.90795(15) 0.57458(11) 0.0160(4) Uani 1 1 d . U . A 1
C31 C 0.6565(2) 0.95812(14) 0.56705(11) 0.0158(4) Uani 1 1 d . U . A 1
C32 C 0.8280(2) 0.92311(15) 0.63871(11) 0.0158(4) Uani 1 1 d . U . A 1
C33 C 0.8439(2) 0.84979(15) 0.66388(11) 0.0164(5) Uani 1 1 d . U . A 1
C34 C 0.8364(2) 0.86852(15) 0.73973(11) 0.0163(5) Uani 1 1 d . U . A 1
C35 C 0.7723(2) 0.80199(15) 0.77287(11) 0.0167(5) Uani 1 1 d . U . A 1
C36 C 0.6796(2) 0.81783(15) 0.82799(10) 0.0166(5) Uani 1 1 d . U . A 1
C37 C 0.5653(3) 0.73999(15) 0.82002(11) 0.0176(5) Uani 1 1 d . U . A 1
C38 C 0.4307(3) 0.74676(15) 0.83202(10) 0.0178(5) Uani 1 1 d . U . A 1
C39 C 0.4060(3) 0.83157(16) 0.85338(10) 0.0177(5) Uani 1 1 d . U . A 1
C40 C 0.2732(2) 0.82773(16) 0.81997(10) 0.0173(5) Uani 1 1 d . U . A 1
C41 C 0.2564(2) 0.89814(15) 0.79508(11) 0.0166(5) Uani 1 1 d . U . A 1
C42 C 0.1820(2) 0.88328(15) 0.72734(11) 0.0155(4) Uani 1 1 d . U . A 1
C43 C 0.2498(2) 0.95148(14) 0.69302(11) 0.0166(5) Uani 1 1 d . U . A 1
C44 C 0.3657(2) 1.00940(15) 0.73974(11) 0.0163(4) Uiso 1 1 d . U . A 1
C45 C 0.4888(3) 1.04630(14) 0.71213(11) 0.0169(5) Uani 1 1 d . U . A 1
C46 C 0.4997(3) 1.02684(14) 0.63672(11) 0.0164(5) Uani 1 1 d . U . A 1
C47 C 0.6382(3) 1.02083(14) 0.62378(11) 0.0166(5) Uani 1 1 d . U . A 1
C48 C 0.6213(3) 1.05152(14) 0.74592(11) 0.0167(5) Uani 1 1 d . U . A 1
C49 C 0.7149(3) 1.03608(14) 0.69143(11) 0.0165(5) Uani 1 1 d . U . A 1
C50 C 0.8080(2) 0.98835(14) 0.69871(11) 0.0161(4) Uani 1 1 d . U . A 1
C51 C 0.8126(2) 0.95365(15) 0.76097(11) 0.0158(4) Uani 1 1 d . U . A 1
C52 C 0.7230(2) 0.96855(15) 0.81375(10) 0.0159(4) Uani 1 1 d . U . A 1
C53 C 0.6555(2) 0.89934(15) 0.84754(10) 0.0163(5) Uani 1 1 d . U . A 1
C54 C 0.5159(2) 0.90618(15) 0.86064(10) 0.0167(5) Uani 1 1 d . U . A 1
C55 C 0.4981(2) 0.98013(15) 0.83503(10) 0.0172(5) Uani 1 1 d . U . A 1
C56 C 0.6261(2) 1.01858(14) 0.80641(11) 0.0163(5) Uani 1 1 d . U . A 1
C57 C 0.3703(2) 0.97607(14) 0.80271(11) 0.0155(4) Uiso 1 1 d . U . A 1
N1 N 0.3145(2) 0.55199(12) 0.40949(9) 0.0149(4) Uani 1 1 d . U . A 1
C58 C 0.4588(2) 0.60381(14) 0.42306(11) 0.0160(4) Uani 1 1 d . U . A 1
H58A H 0.471754 0.659598 0.408381 0.019 Uiso 1 1 calc R U . A 1
H58B H 0.521756 0.571935 0.397889 0.019 Uiso 1 1 calc R U . A 1
C59 C 0.2555(2) 0.53271(14) 0.46913(11) 0.0143(4) Uani 1 1 d . . . A 1
C61 C 0.2510(3) 0.52433(13) 0.33922(11) 0.0153(5) Uani 1 1 d . . . A 1
C62 C 0.1083(3) 0.50492(16) 0.32538(12) 0.0222(5) Uani 1 1 d . . . A 1
H62 H 0.049701 0.508286 0.363228 0.027 Uiso 1 1 calc R U . A 1
C63 C 0.0509(3) 0.48046(16) 0.25592(12) 0.0239(5) Uani 1 1 d . . . A 1
H63 H -0.046973 0.467637 0.247351 0.029 Uiso 1 1 calc R U . A 1
C64 C 0.1329(3) 0.47426(14) 0.19867(11) 0.0192(5) Uani 1 1 d . . . A 1
C65 C 0.2754(3) 0.49543(15) 0.21387(12) 0.0216(5) Uani 1 1 d . . . A 1
H65 H 0.334271 0.492469 0.176101 0.026 Uiso 1 1 calc R U . A 1
C66 C 0.3345(3) 0.52087(15) 0.28276(12) 0.0198(5) Uani 1 1 d . . . A 1
H66 H 0.432640 0.535984 0.291328 0.024 Uiso 1 1 calc R U . A 1
C67 C 0.1538(3) 0.49374(17) 0.07316(12) 0.0267(6) Uani 1 1 d . . . A 1
H67A H 0.114358 0.469391 0.024457 0.040 Uiso 1 1 calc R U . A 1
H67B H 0.250513 0.491326 0.076561 0.040 Uiso 1 1 calc R U . A 1
H67C H 0.150251 0.554274 0.087231 0.040 Uiso 1 1 calc R U . A 1
C68 C 0.0694(3) 0.44072(16) 0.12216(12) 0.0240(5) Uani 1 1 d . . . A 1
C69 C -0.0809(3) 0.4459(2) 0.11489(13) 0.0361(7) Uani 1 1 d . . . A 1
H69A H -0.114848 0.428016 0.065054 0.054 Uiso 1 1 calc R U . A 1
H69B H -0.084530 0.505791 0.133590 0.054 Uiso 1 1 calc R U . A 1
H69C H -0.139437 0.407343 0.141374 0.054 Uiso 1 1 calc R U . A 1
C70 C 0.0724(4) 0.34553(18) 0.09894(14) 0.0428(8) Uani 1 1 d . . . A 1
H70A H 0.027255 0.321162 0.051293 0.064 Uiso 1 1 calc R U . A 1
H70B H 0.022863 0.312248 0.131593 0.064 Uiso 1 1 calc R U . A 1
H70C H 0.168947 0.342419 0.099100 0.064 Uiso 1 1 calc R U . A 1
O71 O 0.14015(18) 0.48348(10) 0.47221(8) 0.0188(3) Uani 1 1 d . . . A 1
O72 O 0.56656(18) 0.79184(11) 0.41669(8) 0.0204(4) Uani 1 1 d . . . A 1
O73 O 0.3043(2) 0.75858(11) 0.47953(9) 0.0236(4) Uani 1 1 d . . . A 1
O74 O 0.10927(18) 0.64430(11) 0.52129(8) 0.0157(3) Uani 1 1 d . . . A 1
C2 C 0.4847(2) 0.61843(14) 0.50124(11) 0.0143(4) Uani 1 1 d . . . A 1
C1A C 0.8298(3) 1.27522(17) 0.74926(14) 0.0299(6) Uani 1 1 d . . . B 2
H1A H 0.914323 1.280715 0.726740 0.036 Uiso 1 1 calc R U . B 2
Cl1A Cl 0.40195(7) 1.12344(4) 0.97082(3) 0.02852(17) Uani 1 1 d . . . C 2
C2A C 0.7069(3) 1.26572(16) 0.71062(13) 0.0287(6) Uani 1 1 d . . . B 2
H2A H 0.706948 1.264221 0.661563 0.034 Uiso 1 1 calc R U . B 2
Cl2A Cl 0.12439(8) 1.11108(5) 0.88360(3) 0.03562(19) Uani 1 1 d . . . C 2
C3A C 0.5844(3) 1.25844(16) 0.74364(13) 0.0260(5) Uani 1 1 d . . . B 2
H3A H 0.500357 1.252241 0.717157 0.031 Uiso 1 1 calc R U . B 2
Cl3A Cl 0.70244(8) 1.27126(5) 0.94327(3) 0.03255(18) Uani 1 1 d . . . B 2
C4A C 0.5831(3) 1.26012(16) 0.81524(13) 0.0239(5) Uani 1 1 d . . . B 2
H4A H 0.498579 1.255190 0.837712 0.029 Uiso 1 1 calc R U . B 2
Cl4A Cl 0.98400(8) 1.28883(6) 0.86871(4) 0.0440(2) Uani 1 1 d . . . B 2
C5A C 0.7058(3) 1.26904(15) 0.85374(12) 0.0217(5) Uani 1 1 d . . . B 2
C6A C 0.8295(3) 1.27671(16) 0.82100(14) 0.0253(5) Uani 1 1 d . . . B 2
C7A C 0.1566(3) 0.89295(16) 0.98454(12) 0.0250(5) Uani 1 1 d . . . C 2
H7A H 0.162467 0.846371 1.005444 0.030 Uiso 1 1 calc R U . C 2
C8A C 0.0344(3) 0.88864(16) 0.94737(12) 0.0236(5) Uani 1 1 d . . . C 2
H8A H -0.043193 0.839394 0.943191 0.028 Uiso 1 1 calc R U . C 2
C9A C 0.0257(3) 0.95576(17) 0.91655(11) 0.0216(5) Uani 1 1 d . . . C 2
H9A H -0.057700 0.952626 0.890890 0.026 Uiso 1 1 calc R U . C 2
C10A C 0.1388(3) 1.02795(16) 0.92297(11) 0.0189(5) Uani 1 1 d . . . C 2
C11A C 0.2607(3) 1.03297(15) 0.96109(11) 0.0183(5) Uani 1 1 d . . . C 2
C12A C 0.2696(3) 0.96465(17) 0.99129(11) 0.0224(5) Uani 1 1 d . . . C 2
H12A H 0.353246 0.967188 1.016522 0.027 Uiso 1 1 calc R U . C 2
C13A C 0.2160(5) 0.3885(3) 0.6801(3) 0.0328(11) Uani 0.568(2) 1 d . . P D 3
H13A H 0.256166 0.447892 0.701926 0.039 Uiso 0.568(2) 1 calc R U P D 3
Cl6A Cl 0.03194(13) 0.10664(8) 0.57549(7) 0.0303(4) Uani 0.568(2) 1 d . . P D 3
Cl5A Cl 0.19277(16) 0.15954(9) 0.72585(7) 0.0381(4) Uani 0.568(2) 1 d . . P D 3
C14A C 0.1465(10) 0.3675(6) 0.6166(4) 0.0367(19) Uani 0.568(2) 1 d . . P D 3
H14A H 0.136973 0.412376 0.594339 0.044 Uiso 0.568(2) 1 calc R U P D 3
C15A C 0.0869(5) 0.2793(3) 0.5820(2) 0.0257(10) Uani 0.568(2) 1 d . . P D 3
H15A H 0.038249 0.264635 0.536890 0.031 Uiso 0.568(2) 1 calc R U P D 3
C16A C 0.1017(8) 0.2150(5) 0.6160(4) 0.0214(16) Uani 0.568(2) 1 d . . P D 3
C17A C 0.1747(5) 0.2393(4) 0.6829(3) 0.0226(10) Uani 0.568(2) 1 d . . P D 3
C18A C 0.2296(12) 0.3254(6) 0.7139(5) 0.029(2) Uani 0.568(2) 1 d . . P D 3
H18A H 0.277735 0.341487 0.759191 0.034 Uiso 0.568(2) 1 calc R U P D 3
C13B C 0.1213(9) 0.1440(5) 0.6873(5) 0.0399(16) Uani 0.432(2) 1 d . U P D 4
H13B H 0.111501 0.094947 0.707604 0.048 Uiso 0.432(2) 1 calc R U P D 4
Cl5B Cl 0.2892(2) 0.40026(13) 0.74502(9) 0.0479(6) Uani 0.432(2) 1 d . U P D 4
Cl6B Cl 0.1641(3) 0.37348(18) 0.59004(15) 0.0345(6) Uani 0.432(2) 1 d . U P D 4
C14B C 0.0663(9) 0.1337(5) 0.6217(5) 0.0445(18) Uani 0.432(2) 1 d . U P D 4
H14B H 0.018684 0.077111 0.596024 0.053 Uiso 0.432(2) 1 calc R U P D 4
C15B C 0.0774(13) 0.2034(10) 0.5909(6) 0.034(3) Uani 0.432(2) 1 d . U P D 4
H15B H 0.038258 0.194980 0.544350 0.041 Uiso 0.432(2) 1 calc R U P D 4
C16B C 0.1469(6) 0.2863(4) 0.6289(3) 0.0231(13) Uani 0.432(2) 1 d . U P D 4
C17B C 0.2047(15) 0.2984(10) 0.6975(7) 0.024(2) Uani 0.432(2) 1 d . U P D 4
C18B C 0.1932(7) 0.2271(5) 0.7262(4) 0.0334(15) Uani 0.432(2) 1 d . U P D 4
H18B H 0.233921 0.234005 0.772178 0.040 Uiso 0.432(2) 1 calc R U P D 4
C22A C 0.3830(11) 0.4260(6) -0.0620(5) 0.080(2) Uani 0.5 1 d D U P E -5
H22A H 0.323541 0.408964 -0.104020 0.096 Uiso 0.5 1 calc R U P E -5
C23A C 0.3974(13) 0.3668(7) -0.0202(6) 0.099(3) Uani 0.5 1 d D U P E -5
H23A H 0.350630 0.306789 -0.034783 0.119 Uiso 0.5 1 calc R U P E -5
C24A C 0.4803(10) 0.3982(7) 0.0416(6) 0.092(2) Uani 0.5 1 d D U P E -5
H24A H 0.481554 0.358511 0.070812 0.110 Uiso 0.5 1 calc R U P E -5
C25A C 0.5624(12) 0.4827(7) 0.0652(6) 0.090(3) Uani 0.5 1 d D U P E -5
H25A H 0.624023 0.499183 0.106398 0.108 Uiso 0.5 1 calc R U P E -5
C20A C 0.5494(9) 0.5434(7) 0.0245(4) 0.072(2) Uani 0.5 1 d D U P E -5
C21A C 0.4637(9) 0.5114(6) -0.0362(4) 0.0582(18) Uani 0.5 1 d D U P E -5
Cl7A Cl 0.4472(5) 0.5766(4) -0.0894(2) 0.154(2) Uani 0.5 1 d . U P E -5
Cl8A Cl 0.6542(3) 0.6428(3) 0.0604(2) 0.1072(12) Uani 0.5 1 d . U P E -5
H19 H -0.014(3) 0.6615(18) 0.6001(14) 0.018(7) Uiso 1 1 d . . . . .
H6 H 0.060(4) 0.601(3) 0.5131(19) 0.041(11) Uiso 1 1 d . . . . .
H3 H 0.237(4) 0.719(3) 0.484(2) 0.051(11) Uiso 1 1 d . . . . .
H23 H 0.214(3) 0.852(2) 0.4726(16) 0.029(8) Uiso 1 1 d . . . . .


_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
C1 C2 1.408(3) . ?
C1 C6 1.421(3) . ?
C1 C59 1.484(3) . ?
C3 C2 1.410(3) . ?
C3 C4 1.416(3) . ?
C3 C7 1.505(3) . ?
C4 C5 1.408(3) . ?
C4 C9 1.440(3) . ?
C5 C6 1.415(3) . ?
C5 C12 1.444(3) . ?
C6 C14 1.511(3) . ?
C7 C29 1.387(3) . ?
C7 C8 1.466(3) . ?
C8 C33 1.391(3) . ?
C8 C9 1.441(3) . ?
C9 C10 1.390(3) . ?
C10 C35 1.444(3) . ?
C10 C11 1.452(3) . ?
C11 C12 1.391(3) . ?
C11 C37 1.441(3) . ?
C12 C13 1.426(3) . ?
C13 C17 1.395(3) . ?
C13 C14 1.479(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.460(3) . ?
C15 C19 1.545(3) . ?
C16 C18 1.389(3) . ?
C16 C21 1.443(3) . ?
C17 C18 1.432(3) . ?
C17 C38 1.452(3) . ?
C18 C40 1.448(3) . ?
C19 O74 1.394(3) . ?
C19 C20 1.532(3) . ?
C19 H19 1.01(3) . ?
C20 C22 1.375(3) . ?
C20 C21 1.449(3) . ?
C21 C42 1.382(3) . ?
C22 C25 1.450(3) . ?
C22 C23 1.552(3) . ?
C23 O73 1.404(3) . ?
C23 C24 1.528(3) . ?
C23 H23 1.01(3) . ?
C24 C27 1.376(3) . ?
C24 C26 1.442(3) . ?
C25 C43 1.392(3) . ?
C25 C26 1.440(3) . ?
C26 C46 1.396(3) . ?
C27 C31 1.445(3) . ?
C27 C28 1.513(3) . ?
C28 O72 1.207(3) . ?
C28 C29 1.526(3) . ?
C29 C30 1.450(3) . ?
C30 C32 1.387(3) . ?
C30 C31 1.445(3) . ?
C31 C47 1.390(3) . ?
C32 C33 1.431(3) . ?
C32 C50 1.461(3) . ?
C33 C34 1.451(3) . ?
C34 C35 1.398(3) . ?
C34 C51 1.448(3) . ?
C35 C36 1.454(3) . ?
C36 C53 1.391(3) . ?
C36 C37 1.450(3) . ?
C37 C38 1.398(3) . ?
C38 C39 1.447(3) . ?
C39 C54 1.393(3) . ?
C39 C40 1.450(3) . ?
C40 C41 1.386(3) . ?
C41 C42 1.447(3) . ?
C41 C57 1.450(3) . ?
C42 C43 1.443(3) . ?
C43 C44 1.449(3) . ?
C44 C45 1.392(3) . ?
C44 C57 1.447(3) . ?
C45 C48 1.444(3) . ?
C45 C46 1.447(3) . ?
C46 C47 1.436(3) . ?
C47 C49 1.455(3) . ?
C48 C56 1.399(3) . ?
C48 C49 1.451(3) . ?
C49 C50 1.385(3) . ?
C50 C51 1.447(3) . ?
C51 C52 1.398(3) . ?
C52 C56 1.444(3) . ?
C52 C53 1.448(3) . ?
C53 C54 1.451(3) . ?
C54 C55 1.451(3) . ?
C55 C57 1.395(3) . ?
C55 C56 1.447(3) . ?
N1 C59 1.368(3) . ?
N1 C61 1.429(3) . ?
N1 C58 1.459(3) . ?
C58 C2 1.497(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 O71 1.233(3) . ?
C61 C62 1.387(4) . ?
C61 C66 1.391(3) . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(4) . ?
C64 C68 1.539(3) . ?
C65 C66 1.391(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.538(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.533(4) . ?
C68 C70 1.535(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O73 H3 0.82(4) . ?
O74 H6 0.74(4) . ?
C1A C2A 1.387(4) . ?
C1A C6A 1.392(4) . ?
C1A H1A 0.9500 . ?
Cl1A C11A 1.733(3) . ?
C2A C3A 1.381(4) . ?
C2A H2A 0.9500 . ?
Cl2A C10A 1.730(2) . ?
C3A C4A 1.388(4) . ?
C3A H3A 0.9500 . ?
Cl3A C5A 1.737(2) . ?
C4A C5A 1.386(4) . ?
C4A H4A 0.9500 . ?
Cl4A C6A 1.735(3) . ?
C5A C6A 1.388(4) . ?
C7A C12A 1.382(4) . ?
C7A C8A 1.388(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.378(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.388(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.392(3) . ?
C11A C12A 1.389(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.342(10) . ?
C13A C18A 1.367(12) . ?
C13A H13A 0.9500 . ?
Cl6A C16A 1.733(8) . ?
Cl5A C17A 1.735(6) . ?
C14A C15A 1.421(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.392(10) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.410(9) . ?
C17A C18A 1.370(9) . ?
C18A H18A 0.9500 . ?
C13B C14B 1.342(15) . ?
C13B C18B 1.407(12) . ?
C13B H13B 0.9500 . ?
Cl5B C17B 1.714(14) . ?
Cl6B C16B 1.722(7) . ?
C14B C15B 1.376(17) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.393(14) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.400(15) . ?
C17B C18B 1.374(16) . ?
C18B H18B 0.9500 . ?
C22A C21A 1.400(8) . ?
C22A C23A 1.421(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.375(8) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.387(8) . ?
C24A H24A 0.9500 . ?
C25A C20A 1.424(8) . ?
C25A H25A 0.9500 . ?
C20A C21A 1.371(8) . ?
C20A Cl8A 1.686(11) . ?
C21A Cl7A 1.669(7) . ?

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
C2 C1 C6 120.8(2) . . ?
C2 C1 C59 108.62(18) . . ?
C6 C1 C59 130.6(2) . . ?
C2 C3 C4 114.2(2) . . ?
C2 C3 C7 135.7(2) . . ?
C4 C3 C7 105.89(18) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 C9 119.59(19) . . ?
C3 C4 C9 111.2(2) . . ?
C4 C5 C6 121.39(19) . . ?
C4 C5 C12 119.0(2) . . ?
C6 C5 C12 111.4(2) . . ?
C5 C6 C1 113.5(2) . . ?
C5 C6 C14 105.89(18) . . ?
C1 C6 C14 135.9(2) . . ?
C29 C7 C8 116.5(2) . . ?
C29 C7 C3 128.5(2) . . ?
C8 C7 C3 106.34(18) . . ?
C33 C8 C9 118.55(19) . . ?
C33 C8 C7 123.0(2) . . ?
C9 C8 C7 108.7(2) . . ?
C10 C9 C4 121.1(2) . . ?
C10 C9 C8 121.4(2) . . ?
C4 C9 C8 106.94(19) . . ?
C9 C10 C35 119.9(2) . . ?
C9 C10 C11 119.4(2) . . ?
C35 C10 C11 108.03(19) . . ?
C12 C11 C37 119.5(2) . . ?
C12 C11 C10 119.53(19) . . ?
C37 C11 C10 108.1(2) . . ?
C11 C12 C13 122.3(2) . . ?
C11 C12 C5 121.1(2) . . ?
C13 C12 C5 106.87(19) . . ?
C17 C13 C12 118.2(2) . . ?
C17 C13 C14 123.4(2) . . ?
C12 C13 C14 109.39(19) . . ?
C15 C14 C13 116.46(19) . . ?
C15 C14 C6 129.82(18) . . ?
C13 C14 C6 105.43(19) . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 C19 134.04(19) . . ?
C16 C15 C19 103.18(18) . . ?
C18 C16 C21 119.3(2) . . ?
C18 C16 C15 123.1(2) . . ?
C21 C16 C15 108.42(17) . . ?
C13 C17 C18 118.97(19) . . ?
C13 C17 C38 120.6(2) . . ?
C18 C17 C38 107.9(2) . . ?
C16 C18 C17 118.1(2) . . ?
C16 C18 C40 120.7(2) . . ?
C17 C18 C40 108.7(2) . . ?
O74 C19 C20 115.16(18) . . ?
O74 C19 C15 118.92(18) . . ?
C20 C19 C15 100.46(17) . . ?
O74 C19 H19 111.8(15) . . ?
C20 C19 H19 106.9(16) . . ?
C15 C19 H19 101.9(16) . . ?
C22 C20 C21 118.9(2) . . ?
C22 C20 C19 133.95(19) . . ?
C21 C20 C19 103.98(18) . . ?
C42 C21 C16 120.1(2) . . ?
C42 C21 C20 122.8(2) . . ?
C16 C21 C20 108.56(18) . . ?
C20 C22 C25 118.16(19) . . ?
C20 C22 C23 131.17(19) . . ?
C25 C22 C23 107.09(19) . . ?
O73 C23 C24 109.27(19) . . ?
O73 C23 C22 116.72(18) . . ?
C24 C23 C22 100.98(17) . . ?
O73 C23 H23 110.5(18) . . ?
C24 C23 H23 111.9(18) . . ?
C22 C23 H23 107.2(17) . . ?
C27 C24 C26 118.5(2) . . ?
C27 C24 C23 128.32(19) . . ?
C26 C24 C23 108.71(19) . . ?
C43 C25 C26 119.5(2) . . ?
C43 C25 C22 122.9(2) . . ?
C26 C25 C22 109.34(19) . . ?
C46 C26 C25 120.39(19) . . ?
C46 C26 C24 122.2(2) . . ?
C25 C26 C24 108.43(19) . . ?
C24 C27 C31 119.37(19) . . ?
C24 C27 C28 130.0(2) . . ?
C31 C27 C28 105.33(19) . . ?
O72 C28 C27 128.6(2) . . ?
O72 C28 C29 127.4(2) . . ?
C27 C28 C29 103.72(17) . . ?
C7 C29 C30 119.98(19) . . ?
C7 C29 C28 129.9(2) . . ?
C30 C29 C28 104.63(19) . . ?
C32 C30 C31 119.5(2) . . ?
C32 C30 C29 122.4(2) . . ?
C31 C30 C29 109.2(2) . . ?
C47 C31 C27 122.0(2) . . ?
C47 C31 C30 120.2(2) . . ?
C27 C31 C30 108.97(19) . . ?
C30 C32 C33 118.2(2) . . ?
C30 C32 C50 120.5(2) . . ?
C33 C32 C50 108.44(18) . . ?
C8 C33 C32 119.4(2) . . ?
C8 C33 C34 120.9(2) . . ?
C32 C33 C34 108.14(18) . . ?
C35 C34 C51 120.2(2) . . ?
C35 C34 C33 119.8(2) . . ?
C51 C34 C33 107.94(18) . . ?
C34 C35 C10 119.47(19) . . ?
C34 C35 C36 119.9(2) . . ?
C10 C35 C36 107.9(2) . . ?
C53 C36 C37 120.1(2) . . ?
C53 C36 C35 119.7(2) . . ?
C37 C36 C35 107.8(2) . . ?
C38 C37 C11 119.2(2) . . ?
C38 C37 C36 120.0(2) . . ?
C11 C37 C36 108.1(2) . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 C17 120.1(2) . . ?
C39 C38 C17 107.9(2) . . ?
C54 C39 C38 119.9(2) . . ?
C54 C39 C40 119.8(2) . . ?
C38 C39 C40 108.0(2) . . ?
C41 C40 C18 119.8(2) . . ?
C41 C40 C39 119.9(2) . . ?
C18 C40 C39 107.5(2) . . ?
C40 C41 C42 119.3(2) . . ?
C40 C41 C57 120.5(2) . . ?
C42 C41 C57 108.0(2) . . ?
C21 C42 C43 118.38(19) . . ?
C21 C42 C41 120.8(2) . . ?
C43 C42 C41 108.0(2) . . ?
C25 C43 C42 118.3(2) . . ?
C25 C43 C44 120.4(2) . . ?
C42 C43 C44 108.18(19) . . ?
C45 C44 C57 119.9(2) . . ?
C45 C44 C43 120.0(2) . . ?
C57 C44 C43 107.85(19) . . ?
C44 C45 C48 120.4(2) . . ?
C44 C45 C46 119.6(2) . . ?
C48 C45 C46 107.9(2) . . ?
C26 C46 C47 118.8(2) . . ?
C26 C46 C45 120.1(2) . . ?
C47 C46 C45 108.35(19) . . ?
C31 C47 C46 118.5(2) . . ?
C31 C47 C49 120.5(2) . . ?
C46 C47 C49 108.18(19) . . ?
C56 C48 C45 119.9(2) . . ?
C56 C48 C49 119.7(2) . . ?
C45 C48 C49 108.17(19) . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 C47 119.5(2) . . ?
C48 C49 C47 107.4(2) . . ?
C49 C50 C51 120.1(2) . . ?
C49 C50 C32 119.9(2) . . ?
C51 C50 C32 107.30(19) . . ?
C52 C51 C34 119.7(2) . . ?
C52 C51 C50 119.8(2) . . ?
C34 C51 C50 108.16(18) . . ?
C51 C52 C56 120.2(2) . . ?
C51 C52 C53 120.1(2) . . ?
C56 C52 C53 108.0(2) . . ?
C36 C53 C52 120.4(2) . . ?
C36 C53 C54 119.8(2) . . ?
C52 C53 C54 108.1(2) . . ?
C39 C54 C53 120.3(2) . . ?
C39 C54 C55 120.3(2) . . ?
C53 C54 C55 107.64(19) . . ?
C57 C55 C56 120.3(2) . . ?
C57 C55 C54 119.7(2) . . ?
C56 C55 C54 108.12(19) . . ?
C48 C56 C52 119.8(2) . . ?
C48 C56 C55 119.7(2) . . ?
C52 C56 C55 108.1(2) . . ?
C55 C57 C44 119.9(2) . . ?
C55 C57 C41 119.8(2) . . ?
C44 C57 C41 107.94(19) . . ?
C59 N1 C61 126.9(2) . . ?
C59 N1 C58 112.87(18) . . ?
C61 N1 C58 120.21(18) . . ?
N1 C58 C2 103.53(17) . . ?
N1 C58 H58A 111.1 . . ?
C2 C58 H58A 111.1 . . ?
N1 C58 H58B 111.1 . . ?
C2 C58 H58B 111.1 . . ?
H58A C58 H58B 109.0 . . ?
O71 C59 N1 126.6(2) . . ?
O71 C59 C1 126.85(19) . . ?
N1 C59 C1 106.41(19) . . ?
C62 C61 C66 118.7(2) . . ?
C62 C61 N1 121.9(2) . . ?
C66 C61 N1 119.3(2) . . ?
C61 C62 C63 120.1(2) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 122.0(3) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C65 C64 C63 116.9(2) . . ?
C65 C64 C68 120.9(2) . . ?
C63 C64 C68 122.1(2) . . ?
C64 C65 C66 121.9(2) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C65 C66 C61 120.4(2) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C70 109.2(2) . . ?
C69 C68 C67 107.7(2) . . ?
C70 C68 C67 109.3(2) . . ?
C69 C68 C64 112.2(2) . . ?
C70 C68 C64 107.5(2) . . ?
C67 C68 C64 110.9(2) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C23 O73 H3 107(3) . . ?
C19 O74 H6 105(3) . . ?
C3 C2 C1 121.40(19) . . ?
C3 C2 C58 130.2(2) . . ?
C1 C2 C58 108.40(19) . . ?
C2A C1A C6A 120.1(2) . . ?
C2A C1A H1A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C3A C2A C1A 119.8(2) . . ?
C3A C2A H2A 120.1 . . ?
C1A C2A H2A 120.1 . . ?
C2A C3A C4A 120.5(3) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C5A C4A C3A 119.6(2) . . ?
C5A C4A H4A 120.2 . . ?
C3A C4A H4A 120.2 . . ?
C4A C5A C6A 120.2(2) . . ?
C4A C5A Cl3A 119.1(2) . . ?
C6A C5A Cl3A 120.7(2) . . ?
C5A C6A C1A 119.8(2) . . ?
C5A C6A Cl4A 120.7(2) . . ?
C1A C6A Cl4A 119.6(2) . . ?
C12A C7A C8A 120.3(2) . . ?
C12A C7A H7A 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C9A C8A C7A 120.0(2) . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0(2) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0(2) . . ?
C9A C10A Cl2A 118.85(18) . . ?
C11A C10A Cl2A 121.11(19) . . ?
C12A C11A C10A 119.7(2) . . ?
C12A C11A Cl1A 119.66(19) . . ?
C10A C11A Cl1A 120.63(18) . . ?
C7A C12A C11A 119.8(2) . . ?
C7A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
C14A C13A C18A 120.8(6) . . ?
C14A C13A H13A 119.6 . . ?
C18A C13A H13A 119.6 . . ?
C13A C14A C15A 121.1(7) . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A H14A 119.5 . . ?
C16A C15A C14A 118.2(6) . . ?
C16A C15A H15A 120.9 . . ?
C14A C15A H15A 120.9 . . ?
C15A C16A C17A 119.3(7) . . ?
C15A C16A Cl6A 119.7(5) . . ?
C17A C16A Cl6A 121.0(6) . . ?
C18A C17A C16A 120.0(7) . . ?
C18A C17A Cl5A 120.5(6) . . ?
C16A C17A Cl5A 119.5(6) . . ?
C13A C18A C17A 120.6(8) . . ?
C13A C18A H18A 119.7 . . ?
C17A C18A H18A 119.7 . . ?
C14B C13B C18B 120.2(7) . . ?
C14B C13B H13B 119.9 . . ?
C18B C13B H13B 119.9 . . ?
C13B C14B C15B 121.5(9) . . ?
C13B C14B H14B 119.3 . . ?
C15B C14B H14B 119.3 . . ?
C14B C15B C16B 119.1(10) . . ?
C14B C15B H15B 120.5 . . ?
C16B C15B H15B 120.5 . . ?
C15B C16B C17B 120.3(9) . . ?
C15B C16B Cl6B 119.3(7) . . ?
C17B C16B Cl6B 120.4(8) . . ?
C18B C17B C16B 119.0(12) . . ?
C18B C17B Cl5B 120.3(10) . . ?
C16B C17B Cl5B 120.7(10) . . ?
C17B C18B C13B 119.9(10) . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
C21A C22A C23A 114.5(7) . . ?
C21A C22A H22A 122.8 . . ?
C23A C22A H22A 122.8 . . ?
C24A C23A C22A 118.7(7) . . ?
C24A C23A H23A 120.7 . . ?
C22A C23A H23A 120.7 . . ?
C23A C24A C25A 125.7(7) . . ?
C23A C24A H24A 117.2 . . ?
C25A C24A H24A 117.1 . . ?
C24A C25A C20A 116.5(7) . . ?
C24A C25A H25A 121.7 . . ?
C20A C25A H25A 121.7 . . ?
C21A C20A C25A 116.8(8) . . ?
C21A C20A Cl8A 132.4(7) . . ?
C25A C20A Cl8A 110.7(6) . . ?
C20A C21A C22A 127.5(8) . . ?
C20A C21A Cl7A 120.4(7) . . ?
C22A C21A Cl7A 112.1(6) . . ?

_refine_diff_density_max         1.692
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1882633'
loop_
_audit_author_name
_audit_author_address
'Liangbing Gan'
;Peking University
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C143 H54 N2 O10 S2'
_chemical_formula_weight         2024.00

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   10.4701(3)
_cell_length_b                   25.0970(11)
_cell_length_c                   16.2566(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.218(3)
_cell_angle_gamma                90
_cell_volume                     4270.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.98(11)
_cell_measurement_reflns_used    8594
_cell_measurement_theta_min      2.2970
_cell_measurement_theta_max      27.4490

_exptl_crystal_description       rod-like
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             2076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.98(11)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31081
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9749
_reflns_number_gt                7077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9749
_refine_ls_number_parameters     727
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.59723(15) 0.55987(7) 0.41450(9) 0.0337(4) Uani 1 1 d . . . . .
O2 O 0.32451(16) 0.54910(7) 0.41511(10) 0.0365(4) Uani 1 1 d . . . . .
H2 H 0.3627 0.5207 0.4192 0.055 Uiso 1 1 calc R U . . .
O3 O 0.18583(19) 0.55293(10) 0.28425(13) 0.0614(6) Uani 1 1 d . . . . .
H3 H 0.2321 0.5522 0.3256 0.092 Uiso 1 1 calc R U . . .
O4 O 0.25394(18) 0.62300(9) 0.17912(13) 0.0540(5) Uani 1 1 d . . . . .
H4 H 0.2406 0.6014 0.2158 0.081 Uiso 1 1 calc R U . . .
N1 N 0.56775(16) 0.58367(7) 0.27814(10) 0.0254(4) Uani 1 1 d . . . . .
C1 C -0.0120(2) 0.81744(9) 0.52036(14) 0.0318(5) Uani 1 1 d . . . . .
C2 C -0.0931(2) 0.81676(10) 0.44712(14) 0.0362(6) Uani 1 1 d . . . . .
C3 C -0.1847(2) 0.77443(11) 0.45586(14) 0.0352(5) Uani 1 1 d . . . . .
C4 C -0.1606(2) 0.74878(10) 0.53422(13) 0.0312(5) Uani 1 1 d . . . . .
C5 C -0.0530(2) 0.77526(9) 0.57389(13) 0.0297(5) Uani 1 1 d . . . . .
C6 C 0.0364(2) 0.74596(10) 0.61980(12) 0.0306(5) Uani 1 1 d . . . . .
C7 C 0.1712(2) 0.75756(10) 0.61294(13) 0.0335(5) Uani 1 1 d . . . . .
C8 C 0.2104(2) 0.79854(10) 0.56201(16) 0.0365(6) Uani 1 1 d . . . . .
C9 C 0.1180(2) 0.82906(9) 0.51450(16) 0.0372(6) Uani 1 1 d . . . . .
C10 C 0.1716(3) 0.83987(9) 0.43489(18) 0.0420(6) Uani 1 1 d . . . . .
C11 C 0.0953(3) 0.83873(10) 0.36502(17) 0.0445(7) Uani 1 1 d . . . . .
C12 C -0.0405(3) 0.82734(11) 0.37071(16) 0.0435(7) Uani 1 1 d . . . . .
C13 C -0.0781(3) 0.79603(13) 0.30020(15) 0.0487(8) Uani 1 1 d . . . . .
C14 C -0.1660(3) 0.75553(14) 0.30811(15) 0.0493(8) Uani 1 1 d . . . . .
C15 C -0.2213(2) 0.74385(12) 0.38773(15) 0.0429(7) Uani 1 1 d . . . . .
C16 C -0.2335(2) 0.68724(13) 0.39541(18) 0.0474(7) Uani 1 1 d . . . . .
C17 C -0.2106(2) 0.66247(11) 0.47016(18) 0.0436(7) Uani 1 1 d . . . . .
C18 C -0.1734(2) 0.69382(11) 0.54182(15) 0.0363(6) Uani 1 1 d . . . . .
C19 C -0.0798(2) 0.66345(10) 0.58933(15) 0.0364(6) Uani 1 1 d . . . . .
C20 C 0.0221(2) 0.68918(10) 0.62726(13) 0.0342(5) Uani 1 1 d . . . . .
C21 C 0.1494(2) 0.66553(10) 0.62409(12) 0.0350(6) Uani 1 1 d . . . . .
C22 C 0.2400(2) 0.70756(10) 0.61527(13) 0.0338(5) Uani 1 1 d . . . . .
C23 C 0.3447(2) 0.69941(10) 0.56562(14) 0.0339(5) Uani 1 1 d . . . . .
C24 C 0.3853(2) 0.74240(10) 0.51508(15) 0.0339(5) Uani 1 1 d . . . . .
C25 C 0.3213(2) 0.79039(10) 0.51216(16) 0.0377(6) Uani 1 1 d . . . . .
C26 C 0.2967(2) 0.81591(10) 0.43372(18) 0.0422(6) Uani 1 1 d . . . . .
C27 C 0.3371(2) 0.79123(10) 0.36217(17) 0.0393(6) Uani 1 1 d . . . . .
C28 C 0.2590(3) 0.78874(10) 0.28996(16) 0.0421(6) Uani 1 1 d . . . . .
C29 C 0.1395(3) 0.81324(11) 0.29078(16) 0.0469(7) Uani 1 1 d . . . . .
C30 C 0.0339(3) 0.78787(12) 0.25112(15) 0.0491(8) Uani 1 1 d . . . . .
C31 C 0.0554(3) 0.73966(13) 0.21292(14) 0.0483(8) Uani 1 1 d . . . . .
C32 C -0.0360(3) 0.69788(14) 0.22086(15) 0.0519(8) Uani 1 1 d . . . . .
C33 C -0.1453(2) 0.70574(14) 0.26716(16) 0.0525(8) Uani 1 1 d . . . . .
C34 C -0.1863(2) 0.66389(14) 0.32001(18) 0.0534(9) Uani 1 1 d . . . . .
C35 C -0.1155(2) 0.61709(13) 0.32420(19) 0.0512(8) Uani 1 1 d . . . . .
C36 C -0.0911(2) 0.59127(11) 0.4017(2) 0.0491(7) Uani 1 1 d . . . . .
C37 C -0.1391(2) 0.61314(11) 0.47383(19) 0.0472(7) Uani 1 1 d . . . . .
C38 C -0.0592(2) 0.61348(10) 0.54673(18) 0.0425(6) Uani 1 1 d . . . . .
C39 C 0.0629(2) 0.59153(10) 0.54252(16) 0.0408(6) Uani 1 1 d . . . . .
C40 C 0.1692(2) 0.61821(10) 0.58226(14) 0.0355(6) Uani 1 1 d . . . . .
C41 C 0.2834(2) 0.60800(10) 0.53514(13) 0.0325(5) Uani 1 1 d . . . . .
C42 C 0.3702(2) 0.64858(10) 0.52377(12) 0.0293(5) Uani 1 1 d . . . . .
C43 C 0.44304(18) 0.66330(9) 0.44811(13) 0.0275(5) Uani 1 1 d . . . . .
C44 C 0.43625(19) 0.71888(9) 0.44161(15) 0.0304(5) Uani 1 1 d . . . . .
C45 C 0.4112(2) 0.74295(9) 0.36525(15) 0.0333(5) Uani 1 1 d . . . . .
C46 C 0.3944(2) 0.71278(9) 0.29306(14) 0.0308(5) Uani 1 1 d . . . . .
C47 C 0.2838(2) 0.73838(10) 0.24649(14) 0.0368(6) Uani 1 1 d . . . . .
C48 C 0.1812(3) 0.71539(12) 0.20582(14) 0.0428(7) Uani 1 1 d . . . . .
C49 C 0.1545(3) 0.65914(13) 0.17454(15) 0.0499(8) Uani 1 1 d . . . . .
H49 H 0.1323 0.6628 0.1159 0.060 Uiso 1 1 calc R U . . .
C50 C 0.0289(2) 0.64710(14) 0.21780(16) 0.0481(7) Uani 1 1 d . . . . .
C51 C -0.0090(2) 0.60723(13) 0.26979(18) 0.0498(8) Uani 1 1 d . . . . .
C52 C 0.0586(3) 0.55831(13) 0.3072(2) 0.0538(8) Uani 1 1 d . . . . .
H52 H 0.0126 0.5267 0.2874 0.065 Uiso 1 1 calc R U . . .
C53 C 0.0312(2) 0.56435(10) 0.39979(19) 0.0458(7) Uani 1 1 d . . . . .
C54 C 0.1066(2) 0.56384(10) 0.47025(18) 0.0413(6) Uani 1 1 d . . . . .
C55 C 0.2516(2) 0.55728(10) 0.48552(15) 0.0376(6) Uani 1 1 d . . . . .
H55 H 0.2647 0.5266 0.5220 0.045 Uiso 1 1 calc R U . . .
C56 C 0.47793(18) 0.63829(9) 0.37387(13) 0.0253(4) Uani 1 1 d . . . . .
C57 C 0.45536(19) 0.66248(9) 0.29730(13) 0.0272(5) Uani 1 1 d . . . . .
C58 C 0.5169(2) 0.62922(9) 0.23228(13) 0.0290(5) Uani 1 1 d . . . . .
H58A H 0.4546 0.6180 0.1908 0.035 Uiso 1 1 calc R U . . .
H58B H 0.5846 0.6487 0.2059 0.035 Uiso 1 1 calc R U . . .
C59 C 0.55100(19) 0.58880(9) 0.36137(13) 0.0258(4) Uani 1 1 d . . . . .
C60 C 0.64922(19) 0.54579(9) 0.24076(13) 0.0250(4) Uani 1 1 d . . . . .
C61 C 0.6702(2) 0.49623(10) 0.27535(15) 0.0394(6) Uani 1 1 d . . . . .
H61 H 0.6305 0.4871 0.3240 0.047 Uiso 1 1 calc R U . . .
C62 C 0.7502(3) 0.46017(10) 0.23784(15) 0.0411(6) Uani 1 1 d . . . . .
H62 H 0.7630 0.4270 0.2622 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8122(2) 0.47158(9) 0.16498(14) 0.0313(5) Uani 1 1 d . . . . .
C64 C 0.7874(2) 0.52134(10) 0.13084(14) 0.0339(5) Uani 1 1 d . . . . .
H64 H 0.8262 0.5305 0.0819 0.041 Uiso 1 1 calc R U . . .
C65 C 0.7073(2) 0.55769(9) 0.16698(14) 0.0316(5) Uani 1 1 d . . . . .
H65 H 0.6920 0.5904 0.1418 0.038 Uiso 1 1 calc R U . . .
C66 C 0.9022(3) 0.43195(10) 0.12364(16) 0.0409(6) Uani 1 1 d . . . . .
C67 C 1.0352(3) 0.45495(15) 0.1222(3) 0.0747(11) Uani 1 1 d . . . . .
H67A H 1.0312 0.4911 0.1030 0.112 Uiso 1 1 calc R U . . .
H67B H 1.0867 0.4343 0.0859 0.112 Uiso 1 1 calc R U . . .
H67C H 1.0723 0.4541 0.1766 0.112 Uiso 1 1 calc R U . . .
C68 C 0.8983(3) 0.37779(12) 0.1640(2) 0.0673(10) Uani 1 1 d . . . . .
H68A H 0.9430 0.3792 0.2162 0.101 Uiso 1 1 calc R U . . .
H68B H 0.9384 0.3521 0.1293 0.101 Uiso 1 1 calc R U . . .
H68C H 0.8111 0.3677 0.1723 0.101 Uiso 1 1 calc R U . . .
C69 C 0.8543(4) 0.42181(15) 0.0340(2) 0.0690(9) Uani 1 1 d . . . . .
H69A H 0.7689 0.4079 0.0345 0.103 Uiso 1 1 calc R U . . .
H69B H 0.9095 0.3965 0.0082 0.103 Uiso 1 1 calc R U . . .
H69C H 0.8550 0.4547 0.0038 0.103 Uiso 1 1 calc R U . . .
O5 O 0.43215(19) 0.45568(7) 0.42416(11) 0.0448(4) Uani 1 1 d D . . . .
H5 H 0.4243 0.4444 0.4711 0.067 Uiso 1 1 calc R U . A 1
C70A C 0.3652(11) 0.4233(5) 0.3698(7) 0.0303(10) Uani 0.366(6) 1 d D . P B 1
H70A H 0.2748 0.4247 0.3818 0.036 Uiso 0.366(6) 1 calc R U P B 1
H70B H 0.3936 0.3868 0.3765 0.036 Uiso 0.366(6) 1 calc R U P B 1
C71A C 0.3851(11) 0.4408(4) 0.2838(5) 0.0574(12) Uani 0.366(6) 1 d D . P B 1
H71A H 0.3472 0.4752 0.2754 0.086 Uiso 0.366(6) 1 calc R U P B 1
H71B H 0.3461 0.4156 0.2465 0.086 Uiso 0.366(6) 1 calc R U P B 1
H71C H 0.4750 0.4428 0.2738 0.086 Uiso 0.366(6) 1 calc R U P B 1
C70B C 0.3966(6) 0.4124(2) 0.3674(4) 0.0303(10) Uani 0.634(6) 1 d D . P B 2
H70C H 0.3595 0.3831 0.3975 0.036 Uiso 0.634(6) 1 calc R U P B 2
H70D H 0.4716 0.3994 0.3397 0.036 Uiso 0.634(6) 1 calc R U P B 2
C71B C 0.2995(6) 0.4342(2) 0.3043(3) 0.0574(12) Uani 0.634(6) 1 d D . P B 2
H71D H 0.2200 0.4410 0.3308 0.086 Uiso 0.634(6) 1 calc R U P B 2
H71E H 0.2863 0.4085 0.2612 0.086 Uiso 0.634(6) 1 calc R U P B 2
H71F H 0.3312 0.4668 0.2814 0.086 Uiso 0.634(6) 1 calc R U P B 2
S1A S 0.5718(2) 0.51800(10) -0.07657(12) 0.1457(10) Uani 0.868(3) 1 d . . P . .
C72A C 0.5000 0.5000 0.0000 0.104(2) Uani 0.868(3) 2 d S . P . .
S1B S 0.5898(16) 0.4771(7) -0.0587(9) 0.1457(10) Uani 0.132(3) 1 d . . P . .
C72B C 0.5000 0.5000 0.0000 0.104(2) Uani 0.132(3) 2 d S . P . .


_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
O1 C59 1.221(3) . ?
O2 C55 1.405(3) . ?
O2 H2 0.8200 . ?
O3 C52 1.397(3) . ?
O3 H3 0.8200 . ?
O4 C49 1.382(3) . ?
O4 H4 0.8200 . ?
N1 C59 1.374(3) . ?
N1 C60 1.422(3) . ?
N1 C58 1.459(3) . ?
C1 C9 1.398(3) . ?
C1 C5 1.442(3) . ?
C1 C2 1.448(3) . ?
C2 C12 1.395(3) . ?
C2 C3 1.440(4) . ?
C3 C15 1.394(3) . ?
C3 C4 1.445(3) . ?
C4 C18 1.391(4) . ?
C4 C5 1.448(3) . ?
C5 C6 1.395(3) . ?
C6 C20 1.438(4) . ?
C6 C7 1.448(3) . ?
C7 C8 1.388(4) . ?
C7 C22 1.447(3) . ?
C8 C25 1.445(3) . ?
C8 C9 1.444(4) . ?
C9 C10 1.447(4) . ?
C10 C11 1.375(4) . ?
C10 C26 1.442(4) . ?
C11 C29 1.451(4) . ?
C11 C12 1.455(4) . ?
C12 C13 1.438(4) . ?
C13 C14 1.379(5) . ?
C13 C30 1.447(4) . ?
C14 C33 1.435(4) . ?
C14 C15 1.459(4) . ?
C15 C16 1.432(4) . ?
C16 C17 1.381(4) . ?
C16 C34 1.455(4) . ?
C17 C37 1.447(4) . ?
C17 C18 1.452(4) . ?
C18 C19 1.451(4) . ?
C19 C20 1.381(4) . ?
C19 C38 1.451(4) . ?
C20 C21 1.461(3) . ?
C21 C40 1.386(3) . ?
C21 C22 1.428(4) . ?
C22 C23 1.390(3) . ?
C23 C24 1.426(4) . ?
C23 C42 1.473(3) . ?
C24 C25 1.378(4) . ?
C24 C44 1.445(3) . ?
C25 C26 1.445(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.418(4) . ?
C27 C45 1.439(3) . ?
C28 C29 1.394(4) . ?
C28 C47 1.474(4) . ?
C29 C30 1.419(4) . ?
C30 C31 1.381(4) . ?
C31 C32 1.427(5) . ?
C31 C48 1.458(3) . ?
C32 C33 1.397(4) . ?
C32 C50 1.445(4) . ?
C33 C34 1.429(5) . ?
C34 C35 1.390(4) . ?
C35 C36 1.434(5) . ?
C35 C51 1.459(4) . ?
C36 C37 1.398(4) . ?
C36 C53 1.449(4) . ?
C37 C38 1.436(4) . ?
C38 C39 1.395(4) . ?
C39 C40 1.440(4) . ?
C39 C54 1.448(4) . ?
C40 C41 1.457(3) . ?
C41 C42 1.380(3) . ?
C41 C55 1.540(4) . ?
C42 C43 1.507(3) . ?
C43 C44 1.401(3) . ?
C43 C56 1.415(3) . ?
C44 C45 1.400(3) . ?
C45 C46 1.405(3) . ?
C46 C57 1.416(3) . ?
C46 C47 1.513(3) . ?
C47 C48 1.377(4) . ?
C48 C49 1.524(4) . ?
C49 C50 1.534(4) . ?
C49 H49 0.9800 . ?
C50 C51 1.374(5) . ?
C51 C52 1.536(5) . ?
C52 C53 1.546(4) . ?
C52 H52 0.9800 . ?
C53 C54 1.377(4) . ?
C54 C55 1.542(4) . ?
C55 H55 0.9800 . ?
C56 C57 1.401(3) . ?
C56 C59 1.475(3) . ?
C57 C58 1.503(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C60 C61 1.381(3) . ?
C60 C65 1.388(3) . ?
C61 C62 1.383(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.393(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.389(3) . ?
C63 C66 1.535(3) . ?
C64 C65 1.379(3) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.508(4) . ?
C66 C68 1.510(4) . ?
C66 C69 1.552(4) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
O5 C70A 1.380(12) . ?
O5 C70B 1.468(7) . ?
O5 H5 0.8200 . ?
C70A C71A 1.485(14) . ?
C70A H70A 0.9700 . ?
C70A H70B 0.9700 . ?
C71A H71A 0.9600 . ?
C71A H71B 0.9600 . ?
C71A H71C 0.9600 . ?
C70B C71B 1.529(7) . ?
C70B H70C 0.9700 . ?
C70B H70D 0.9700 . ?
C71B H71D 0.9600 . ?
C71B H71E 0.9600 . ?
C71B H71F 0.9600 . ?
S1A S1B 1.083(18) . ?
S1A C72B 1.536(2) . ?
S1A C72A 1.536(2) . ?
C72A S1B 1.47(2) 3_665 ?
C72A S1B 1.47(2) . ?
C72A S1A 1.536(2) 3_665 ?
S1B C72B 1.47(2) . ?
C72B S1B 1.47(2) 3_665 ?
C72B S1A 1.536(2) 3_665 ?

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
C55 O2 H2 109.5 . . ?
C52 O3 H3 109.5 . . ?
C49 O4 H4 109.5 . . ?
C59 N1 C60 125.01(18) . . ?
C59 N1 C58 112.12(17) . . ?
C60 N1 C58 121.41(16) . . ?
C9 C1 C5 119.8(2) . . ?
C9 C1 C2 120.1(2) . . ?
C5 C1 C2 108.1(2) . . ?
C12 C2 C3 120.3(2) . . ?
C12 C2 C1 119.6(2) . . ?
C3 C2 C1 107.9(2) . . ?
C15 C3 C2 120.0(2) . . ?
C15 C3 C4 119.7(3) . . ?
C2 C3 C4 108.1(2) . . ?
C18 C4 C3 120.3(2) . . ?
C18 C4 C5 119.4(2) . . ?
C3 C4 C5 107.9(2) . . ?
C6 C5 C1 120.3(2) . . ?
C6 C5 C4 120.2(2) . . ?
C1 C5 C4 107.9(2) . . ?
C5 C6 C20 119.8(2) . . ?
C5 C6 C7 119.8(2) . . ?
C20 C6 C7 108.0(2) . . ?
C8 C7 C22 120.4(2) . . ?
C8 C7 C6 119.7(2) . . ?
C22 C7 C6 108.0(2) . . ?
C7 C8 C25 118.7(2) . . ?
C7 C8 C9 120.6(2) . . ?
C25 C8 C9 108.2(2) . . ?
C1 C9 C10 119.8(2) . . ?
C1 C9 C8 119.7(2) . . ?
C10 C9 C8 108.1(2) . . ?
C11 C10 C26 119.5(2) . . ?
C11 C10 C9 120.4(2) . . ?
C26 C10 C9 107.6(2) . . ?
C10 C11 C29 120.4(2) . . ?
C10 C11 C12 120.2(2) . . ?
C29 C11 C12 107.2(3) . . ?
C2 C12 C13 119.9(3) . . ?
C2 C12 C11 119.9(2) . . ?
C13 C12 C11 108.0(2) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 C30 119.8(3) . . ?
C12 C13 C30 107.8(3) . . ?
C13 C14 C33 119.4(3) . . ?
C13 C14 C15 120.6(2) . . ?
C33 C14 C15 107.7(3) . . ?
C3 C15 C16 120.0(2) . . ?
C3 C15 C14 119.1(3) . . ?
C16 C15 C14 108.3(2) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 C34 120.3(3) . . ?
C15 C16 C34 107.1(3) . . ?
C16 C17 C37 120.1(2) . . ?
C16 C17 C18 120.0(3) . . ?
C37 C17 C18 107.5(2) . . ?
C4 C18 C19 120.2(2) . . ?
C4 C18 C17 119.4(2) . . ?
C19 C18 C17 108.0(2) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 C38 119.8(2) . . ?
C18 C19 C38 107.8(2) . . ?
C19 C20 C6 120.4(2) . . ?
C19 C20 C21 119.4(2) . . ?
C6 C20 C21 107.6(2) . . ?
C40 C21 C22 118.5(2) . . ?
C40 C21 C20 120.8(2) . . ?
C22 C21 C20 108.2(2) . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 C7 120.7(2) . . ?
C21 C22 C7 108.2(2) . . ?
C22 C23 C24 118.1(2) . . ?
C22 C23 C42 123.3(2) . . ?
C24 C23 C42 109.26(19) . . ?
C25 C24 C23 122.0(2) . . ?
C25 C24 C44 121.1(2) . . ?
C23 C24 C44 106.7(2) . . ?
C24 C25 C8 120.0(2) . . ?
C24 C25 C26 119.7(2) . . ?
C8 C25 C26 107.5(2) . . ?
C27 C26 C10 119.3(3) . . ?
C27 C26 C25 119.2(2) . . ?
C10 C26 C25 108.6(2) . . ?
C26 C27 C28 122.1(2) . . ?
C26 C27 C45 121.3(3) . . ?
C28 C27 C45 107.0(2) . . ?
C29 C28 C27 118.3(2) . . ?
C29 C28 C47 123.4(3) . . ?
C27 C28 C47 109.3(2) . . ?
C28 C29 C30 119.2(3) . . ?
C28 C29 C11 120.3(3) . . ?
C30 C29 C11 108.4(2) . . ?
C31 C30 C29 117.7(2) . . ?
C31 C30 C13 120.9(3) . . ?
C29 C30 C13 108.6(2) . . ?
C30 C31 C32 119.2(2) . . ?
C30 C31 C48 123.9(3) . . ?
C32 C31 C48 108.0(3) . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 C50 122.3(3) . . ?
C31 C32 C50 109.2(2) . . ?
C32 C33 C34 118.7(3) . . ?
C32 C33 C14 120.5(3) . . ?
C34 C33 C14 108.1(2) . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 C16 119.3(3) . . ?
C33 C34 C16 108.8(3) . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 C51 121.8(3) . . ?
C36 C35 C51 109.3(3) . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 C53 122.3(3) . . ?
C35 C36 C53 109.5(2) . . ?
C36 C37 C38 118.8(2) . . ?
C36 C37 C17 119.7(3) . . ?
C38 C37 C17 108.7(2) . . ?
C39 C38 C37 118.4(2) . . ?
C39 C38 C19 120.7(3) . . ?
C37 C38 C19 108.0(2) . . ?
C38 C39 C40 119.6(2) . . ?
C38 C39 C54 122.4(3) . . ?
C40 C39 C54 109.4(2) . . ?
C21 C40 C39 119.7(2) . . ?
C21 C40 C41 122.8(2) . . ?
C39 C40 C41 108.5(2) . . ?
C42 C41 C40 119.4(2) . . ?
C42 C41 C55 132.5(2) . . ?
C40 C41 C55 104.5(2) . . ?
C41 C42 C23 116.8(2) . . ?
C41 C42 C43 129.5(2) . . ?
C23 C42 C43 105.3(2) . . ?
C44 C43 C56 113.0(2) . . ?
C44 C43 C42 106.26(19) . . ?
C56 C43 C42 137.0(2) . . ?
C43 C44 C45 120.3(2) . . ?
C43 C44 C24 111.3(2) . . ?
C45 C44 C24 119.4(2) . . ?
C44 C45 C46 121.7(2) . . ?
C44 C45 C27 119.0(2) . . ?
C46 C45 C27 111.5(2) . . ?
C45 C46 C57 113.0(2) . . ?
C45 C46 C47 105.7(2) . . ?
C57 C46 C47 137.9(2) . . ?
C48 C47 C28 116.5(2) . . ?
C48 C47 C46 130.1(2) . . ?
C28 C47 C46 105.4(2) . . ?
C47 C48 C31 119.0(2) . . ?
C47 C48 C49 133.2(2) . . ?
C31 C48 C49 104.7(3) . . ?
O4 C49 C48 117.2(2) . . ?
O4 C49 C50 119.9(3) . . ?
C48 C49 C50 100.5(2) . . ?
O4 C49 H49 106.0 . . ?
C48 C49 H49 106.0 . . ?
C50 C49 H49 106.0 . . ?
C51 C50 C32 118.6(3) . . ?
C51 C50 C49 133.4(3) . . ?
C32 C50 C49 104.5(3) . . ?
C50 C51 C35 118.9(3) . . ?
C50 C51 C52 133.5(2) . . ?
C35 C51 C52 104.3(3) . . ?
O3 C52 C51 114.0(3) . . ?
O3 C52 C53 117.8(2) . . ?
C51 C52 C53 102.3(2) . . ?
O3 C52 H52 107.4 . . ?
C51 C52 H52 107.4 . . ?
C53 C52 H52 107.4 . . ?
C54 C53 C36 118.6(2) . . ?
C54 C53 C52 134.0(2) . . ?
C36 C53 C52 104.4(3) . . ?
C53 C54 C39 119.0(2) . . ?
C53 C54 C55 132.8(2) . . ?
C39 C54 C55 104.3(2) . . ?
O2 C55 C41 115.6(2) . . ?
O2 C55 C54 115.8(2) . . ?
C41 C55 C54 101.41(19) . . ?
O2 C55 H55 107.9 . . ?
C41 C55 H55 107.9 . . ?
C54 C55 H55 107.9 . . ?
C57 C56 C43 121.6(2) . . ?
C57 C56 C59 108.71(18) . . ?
C43 C56 C59 129.4(2) . . ?
C56 C57 C46 119.8(2) . . ?
C56 C57 C58 108.53(19) . . ?
C46 C57 C58 131.4(2) . . ?
N1 C58 C57 103.49(17) . . ?
N1 C58 H58A 111.1 . . ?
C57 C58 H58A 111.1 . . ?
N1 C58 H58B 111.1 . . ?
C57 C58 H58B 111.1 . . ?
H58A C58 H58B 109.0 . . ?
O1 C59 N1 125.7(2) . . ?
O1 C59 C56 127.05(19) . . ?
N1 C59 C56 106.98(18) . . ?
C61 C60 C65 118.5(2) . . ?
C61 C60 N1 121.32(19) . . ?
C65 C60 N1 120.19(19) . . ?
C62 C61 C60 120.2(2) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 122.6(2) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 H62 118.7 . . ?
C64 C63 C62 116.0(2) . . ?
C64 C63 C66 121.3(2) . . ?
C62 C63 C66 122.8(2) . . ?
C65 C64 C63 122.3(2) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C64 C65 C60 120.5(2) . . ?
C64 C65 H65 119.8 . . ?
C60 C65 H65 119.8 . . ?
C67 C66 C68 112.7(3) . . ?
C67 C66 C63 109.6(2) . . ?
C68 C66 C63 111.7(2) . . ?
C67 C66 C69 109.1(3) . . ?
C68 C66 C69 104.4(3) . . ?
C63 C66 C69 109.2(2) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70A O5 H5 109.5 . . ?
O5 C70A C71A 110.4(10) . . ?
O5 C70A H70A 109.6 . . ?
C71A C70A H70A 109.6 . . ?
O5 C70A H70B 109.6 . . ?
C71A C70A H70B 109.6 . . ?
H70A C70A H70B 108.1 . . ?
C70A C71A H71A 109.5 . . ?
C70A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C70A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
O5 C70B C71B 108.2(4) . . ?
O5 C70B H70C 110.0 . . ?
C71B C70B H70C 110.0 . . ?
O5 C70B H70D 110.0 . . ?
C71B C70B H70D 110.0 . . ?
H70C C70B H70D 108.4 . . ?
C70B C71B H71D 109.5 . . ?
C70B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C70B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
S1B S1A C72B 65.7(10) . . ?
S1B S1A C72A 65.7(10) . . ?
C72B S1A C72A 0.0 . . ?
S1B C72A S1B 180.0 3_665 . ?
S1B C72A S1A 42.1(6) 3_665 3_665 ?
S1B C72A S1A 137.9(6) . 3_665 ?
S1B C72A S1A 137.9(6) 3_665 . ?
S1B C72A S1A 42.1(6) . . ?
S1A C72A S1A 180.00(8) 3_665 . ?
S1A S1B C72B 72.1(13) . . ?
S1A S1B C72A 72.1(13) . . ?
C72B S1B C72A 0.0 . . ?
S1B C72B S1B 180.0 3_665 . ?
S1B C72B S1A 42.1(6) 3_665 3_665 ?
S1B C72B S1A 137.9(6) . 3_665 ?
S1B C72B S1A 137.9(6) 3_665 . ?
S1B C72B S1A 42.1(6) . . ?
S1A C72B S1A 180.00(8) 3_665 . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1882636'
loop_
_audit_author_name
_audit_author_address
'Liangbing Gan'
;Peking University
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H22.75 N O4.88 S2'
_chemical_formula_weight         1019.76

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.4203(2)
_cell_length_b                   27.3088(4)
_cell_length_c                   10.35690(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.1820(10)
_cell_angle_gamma                90
_cell_volume                     4067.70(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    16925
_cell_measurement_theta_min      2.4570
_cell_measurement_theta_max      29.2940

_exptl_crystal_description       rod-like
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             2083
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.68544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26233
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.918
_reflns_number_total             8361
_reflns_number_gt                7981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     0.795
_reflns_Friedel_fraction_full    0.837

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²+2.4007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3325 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8361
_refine_ls_number_parameters     716
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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 0.21830(11) 0.39076(5) 0.53410(14) 0.0607(4) Uani 1 1 d . . . . .
S2 S 0.21363(11) 0.33236(6) 0.28114(14) 0.0671(4) Uani 1 1 d . . . . .
O1 O 0.43036(18) 0.40958(9) 0.3495(2) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.4150 0.4378 0.3650 0.041 Uiso 1 1 calc R U . . .
O2 O 0.4392(2) 0.32672(11) 0.4658(2) 0.0379(6) Uani 1 1 d . . . . .
H2 H 0.4402 0.3540 0.4330 0.057 Uiso 1 1 calc R U . . .
O3 O 0.54428(17) 0.32033(9) 0.6756(3) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.5088 0.3230 0.6104 0.047 Uiso 1 1 calc R U . . .
O4 O 0.43156(18) 0.48766(9) 0.4970(2) 0.0307(5) Uani 1 1 d . . . . .
N1 N 0.46658(19) 0.44474(10) 0.6863(2) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.9418(2) 0.33731(12) 0.1882(3) 0.0241(6) Uani 1 1 d . . . . .
C2 C 0.8781(2) 0.33883(12) 0.0730(3) 0.0244(6) Uani 1 1 d . . . . .
C3 C 0.8346(2) 0.29103(12) 0.0584(3) 0.0255(7) Uani 1 1 d . . . . .
C4 C 0.8706(2) 0.26040(12) 0.1651(3) 0.0253(6) Uani 1 1 d . . . . .
C5 C 0.9371(2) 0.28911(12) 0.2455(3) 0.0245(6) Uani 1 1 d . . . . .
C6 C 0.9424(2) 0.28353(12) 0.3792(3) 0.0250(6) Uani 1 1 d . . . . .
C7 C 0.9528(2) 0.32655(13) 0.4624(3) 0.0236(6) Uani 1 1 d . . . . .
C8 C 0.9581(2) 0.37249(13) 0.4079(3) 0.0254(7) Uani 1 1 d . . . . .
C9 C 0.9516(2) 0.37837(13) 0.2683(3) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.8987(2) 0.42235(12) 0.2357(3) 0.0248(6) Uani 1 1 d . . . . .
C11 C 0.8365(2) 0.42356(12) 0.1257(3) 0.0245(6) Uani 1 1 d . . . . .
C12 C 0.8267(2) 0.38075(12) 0.0419(3) 0.0243(6) Uani 1 1 d . . . . .
C13 C 0.7300(2) 0.37706(13) -0.0039(3) 0.0252(6) Uani 1 1 d . . . . .
C14 C 0.6875(2) 0.33165(13) -0.0178(3) 0.0261(7) Uani 1 1 d . . . . .
C15 C 0.7413(2) 0.28747(12) 0.0138(3) 0.0255(7) Uani 1 1 d . . . . .
C16 C 0.6807(2) 0.25328(13) 0.0743(3) 0.0271(7) Uani 1 1 d . . . . .
C17 C 0.7152(2) 0.22406(12) 0.1759(4) 0.0277(7) Uani 1 1 d . . . . .
C18 C 0.8131(3) 0.22753(11) 0.2221(3) 0.0263(7) Uani 1 1 d . . . . .
C19 C 0.8182(2) 0.22199(11) 0.3621(3) 0.0266(7) Uani 1 1 d . . . . .
C20 C 0.8820(2) 0.24965(12) 0.4386(3) 0.0257(7) Uani 1 1 d . . . . .
C21 C 0.8533(2) 0.27138(12) 0.5573(3) 0.0240(6) Uani 1 1 d . . . . .
C22 C 0.8967(2) 0.31846(13) 0.5728(3) 0.0231(6) Uani 1 1 d . . . . .
C23 C 0.8465(2) 0.35696(12) 0.6226(3) 0.0229(6) Uani 1 1 d . . . . .
C24 C 0.8544(2) 0.40449(12) 0.5655(3) 0.0219(6) Uani 1 1 d . . . . .
C25 C 0.9079(2) 0.41286(12) 0.4611(3) 0.0238(6) Uani 1 1 d . . . . .
C26 C 0.8708(2) 0.44349(11) 0.3550(3) 0.0238(6) Uani 1 1 d . . . . .
C27 C 0.7834(2) 0.46360(10) 0.3590(3) 0.0221(6) Uani 1 1 d . . . . .
C28 C 0.7175(2) 0.46430(10) 0.2485(3) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.7451(2) 0.44527(12) 0.1318(3) 0.0239(6) Uani 1 1 d . . . . .
C30 C 0.6800(2) 0.41698(12) 0.0528(3) 0.0244(6) Uani 1 1 d . . . . .
C31 C 0.5915(2) 0.40999(12) 0.0940(3) 0.0223(6) Uani 1 1 d . . . . .
C32 C 0.5481(2) 0.36267(13) 0.0787(3) 0.0242(6) Uani 1 1 d . . . . .
C33 C 0.5950(2) 0.32434(13) 0.0234(3) 0.0251(6) Uani 1 1 d . . . . .
C34 C 0.5909(2) 0.27679(13) 0.0805(3) 0.0261(7) Uani 1 1 d . . . . .
C35 C 0.5411(2) 0.27109(12) 0.1897(3) 0.0253(6) Uani 1 1 d . . . . .
C36 C 0.5773(2) 0.24040(11) 0.2949(3) 0.0252(7) Uani 1 1 d . . . . .
C37 C 0.6619(3) 0.21721(11) 0.2879(4) 0.0272(7) Uani 1 1 d . . . . .
C38 C 0.7244(2) 0.21580(10) 0.4012(3) 0.0246(6) Uani 1 1 d . . . . .
C39 C 0.6974(2) 0.23780(10) 0.5134(3) 0.0230(6) Uani 1 1 d . . . . .
C40 C 0.7638(2) 0.26629(11) 0.5939(3) 0.0221(6) Uani 1 1 d . . . . .
C41 C 0.7135(2) 0.30507(11) 0.6560(3) 0.0208(6) Uani 1 1 d . . . . .
C42 C 0.7527(2) 0.35132(12) 0.6681(3) 0.0198(6) Uani 1 1 d . . . . .
C43 C 0.7067(2) 0.40082(11) 0.6494(3) 0.0205(6) Uani 1 1 d . . . . .
C44 C 0.7663(2) 0.42833(11) 0.5738(3) 0.0211(6) Uani 1 1 d . . . . .
C45 C 0.7306(2) 0.45768(10) 0.4708(3) 0.0220(6) Uani 1 1 d . . . . .
C46 C 0.6339(2) 0.46033(10) 0.4384(3) 0.0198(6) Uani 1 1 d . . . . .
C47 C 0.6227(2) 0.45863(10) 0.2910(3) 0.0209(6) Uani 1 1 d . . . . .
C48 C 0.5597(2) 0.43322(12) 0.2098(3) 0.0219(6) Uani 1 1 d . . . . .
C49 C 0.4662(2) 0.40773(12) 0.2277(3) 0.0239(6) Uani 1 1 d . . . . .
H49 H 0.4196 0.4217 0.1646 0.029 Uiso 1 1 calc R U . . .
C50 C 0.4879(2) 0.35535(12) 0.1835(3) 0.0228(6) Uani 1 1 d . . . . .
C51 C 0.4855(2) 0.30995(12) 0.2400(3) 0.0232(6) Uani 1 1 d . . . . .
C52 C 0.4600(2) 0.29176(13) 0.3749(3) 0.0265(7) Uani 1 1 d . . . . .
H52 H 0.4059 0.2701 0.3614 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5452(2) 0.25944(11) 0.4150(3) 0.0211(6) Uani 1 1 d . . . . .
C54 C 0.6053(2) 0.25767(10) 0.5244(3) 0.0215(6) Uani 1 1 d . . . . .
C55 C 0.6123(2) 0.28639(12) 0.6539(3) 0.0224(6) Uani 1 1 d . . . . .
H55 H 0.6108 0.2620 0.7231 0.027 Uiso 1 1 calc R U . . .
C56 C 0.4845(2) 0.46379(11) 0.5686(3) 0.0207(6) Uani 1 1 d . . . . .
C57 C 0.5806(2) 0.44944(11) 0.5439(3) 0.0210(6) Uani 1 1 d . . . . .
C58 C 0.6172(2) 0.42115(11) 0.6489(3) 0.0210(6) Uani 1 1 d . . . . .
C59 C 0.5474(2) 0.41964(12) 0.7496(3) 0.0225(6) Uani 1 1 d . . . . .
H59A H 0.5323 0.3862 0.7713 0.027 Uiso 1 1 calc R U . . .
H59B H 0.5703 0.4367 0.8276 0.027 Uiso 1 1 calc R U . . .
C60 C 0.3802(2) 0.44705(11) 0.7447(3) 0.0192(6) Uani 1 1 d . . . . .
C61 C 0.3600(2) 0.41167(12) 0.8350(3) 0.0258(6) Uani 1 1 d . . . . .
H61 H 0.4039 0.3879 0.8597 0.031 Uiso 1 1 calc R U . . .
C62 C 0.2741(3) 0.41168(12) 0.8885(3) 0.0271(7) Uani 1 1 d . . . . .
H62 H 0.2617 0.3877 0.9486 0.032 Uiso 1 1 calc R U . . .
C63 C 0.2057(2) 0.44694(12) 0.8540(3) 0.0245(6) Uani 1 1 d . . . . .
C64 C 0.2294(2) 0.48288(12) 0.7665(3) 0.0264(6) Uani 1 1 d . . . . .
H64 H 0.1867 0.5075 0.7445 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3144(2) 0.48341(12) 0.7110(3) 0.0252(6) Uani 1 1 d . . . . .
H65 H 0.3273 0.5077 0.6519 0.030 Uiso 1 1 calc R U . . .
C66 C 0.1085(2) 0.44462(13) 0.9026(4) 0.0296(7) Uani 1 1 d . . . . .
C67 C 0.1047(4) 0.41058(17) 1.0190(6) 0.0521(12) Uani 1 1 d . . . . .
H67A H 0.1182 0.3777 0.9935 0.078 Uiso 1 1 calc R U . . .
H67B H 0.0438 0.4117 1.0503 0.078 Uiso 1 1 calc R U . . .
H67C H 0.1498 0.4209 1.0862 0.078 Uiso 1 1 calc R U . . .
C68 C 0.0791(3) 0.49573(17) 0.9456(5) 0.0440(10) Uani 1 1 d . . . . .
H68A H 0.1277 0.5096 1.0024 0.066 Uiso 1 1 calc R U . . .
H68B H 0.0232 0.4932 0.9902 0.066 Uiso 1 1 calc R U . . .
H68C H 0.0680 0.5163 0.8710 0.066 Uiso 1 1 calc R U . . .
C69 C 0.0403(4) 0.4263(3) 0.7930(6) 0.0726(19) Uani 1 1 d . . . . .
H69A H 0.0346 0.4504 0.7254 0.109 Uiso 1 1 calc R U . . .
H69B H -0.0194 0.4208 0.8258 0.109 Uiso 1 1 calc R U . . .
H69C H 0.0631 0.3962 0.7591 0.109 Uiso 1 1 calc R U . . .
C70 C 0.2148(3) 0.36168(16) 0.4049(5) 0.0430(9) Uani 1 1 d . . . . .
O5 O 0.7289(3) 0.34083(13) 0.3202(4) 0.0406(12) Uani 0.867(13) 1 d D . P . .
H5A H 0.687(3) 0.338(2) 0.387(4) 0.049 Uiso 0.867(13) 1 d D U P . .
H5B H 0.775(3) 0.3610(19) 0.366(5) 0.049 Uiso 0.867(13) 1 d D U P . .


_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
S1 C70 1.554(5) . ?
S2 C70 1.510(5) . ?
O1 C49 1.398(4) . ?
O1 H1 0.8200 . ?
O2 C52 1.389(4) . ?
O2 H2 0.8200 . ?
O3 C55 1.380(4) . ?
O3 H3 0.8200 . ?
O4 C56 1.214(4) . ?
N1 C56 1.367(4) . ?
N1 C60 1.425(4) . ?
N1 C59 1.464(4) . ?
C1 C9 1.396(5) . ?
C1 C5 1.448(5) . ?
C1 C2 1.452(5) . ?
C2 C12 1.389(5) . ?
C2 C3 1.451(5) . ?
C3 C15 1.394(5) . ?
C3 C4 1.452(5) . ?
C4 C18 1.383(5) . ?
C4 C5 1.452(5) . ?
C5 C6 1.389(5) . ?
C6 C20 1.440(5) . ?
C6 C7 1.458(5) . ?
C7 C8 1.380(5) . ?
C7 C22 1.464(4) . ?
C8 C25 1.450(5) . ?
C8 C9 1.451(5) . ?
C9 C10 1.450(5) . ?
C10 C11 1.398(5) . ?
C10 C26 1.446(5) . ?
C11 C29 1.451(5) . ?
C11 C12 1.457(5) . ?
C12 C13 1.444(5) . ?
C13 C14 1.386(5) . ?
C13 C30 1.454(5) . ?
C14 C33 1.444(5) . ?
C14 C15 1.459(5) . ?
C15 C16 1.452(5) . ?
C16 C17 1.384(5) . ?
C16 C34 1.450(5) . ?
C17 C37 1.450(5) . ?
C17 C18 1.460(5) . ?
C18 C19 1.454(5) . ?
C19 C20 1.392(5) . ?
C19 C38 1.450(5) . ?
C20 C21 1.452(5) . ?
C21 C40 1.378(5) . ?
C21 C22 1.433(5) . ?
C22 C23 1.397(5) . ?
C23 C24 1.434(5) . ?
C23 C42 1.472(4) . ?
C24 C25 1.392(5) . ?
C24 C44 1.435(4) . ?
C25 C26 1.452(5) . ?
C26 C27 1.378(5) . ?
C27 C28 1.435(5) . ?
C27 C45 1.441(4) . ?
C28 C29 1.400(5) . ?
C28 C47 1.474(4) . ?
C29 C30 1.427(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.440(5) . ?
C31 C48 1.460(4) . ?
C32 C33 1.392(5) . ?
C32 C50 1.452(5) . ?
C33 C34 1.430(5) . ?
C34 C35 1.393(5) . ?
C35 C36 1.442(5) . ?
C35 C51 1.450(5) . ?
C36 C37 1.381(5) . ?
C36 C53 1.455(5) . ?
C37 C38 1.428(5) . ?
C38 C39 1.388(5) . ?
C39 C54 1.447(5) . ?
C39 C40 1.450(5) . ?
C40 C41 1.459(4) . ?
C41 C42 1.386(4) . ?
C41 C55 1.545(4) . ?
C42 C43 1.512(4) . ?
C43 C58 1.405(4) . ?
C43 C44 1.419(4) . ?
C44 C45 1.401(5) . ?
C45 C46 1.412(5) . ?
C46 C57 1.413(4) . ?
C46 C47 1.524(4) . ?
C47 C48 1.379(5) . ?
C48 C49 1.542(5) . ?
C49 C50 1.541(5) . ?
C49 H49 0.9800 . ?
C50 C51 1.373(5) . ?
C51 C52 1.552(5) . ?
C52 C53 1.545(5) . ?
C52 H52 0.9800 . ?
C53 C54 1.376(4) . ?
C54 C55 1.550(4) . ?
C55 H55 0.9800 . ?
C56 C57 1.481(4) . ?
C57 C58 1.405(4) . ?
C58 C59 1.502(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.390(4) . ?
C60 C65 1.401(4) . ?
C61 C62 1.393(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.406(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.395(5) . ?
C63 C66 1.526(5) . ?
C64 C65 1.391(5) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.527(6) . ?
C66 C69 1.530(6) . ?
C66 C68 1.534(5) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
O5 H5A 0.953(14) . ?
O5 H5B 0.962(14) . ?

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
C49 O1 H1 109.5 . . ?
C52 O2 H2 109.5 . . ?
C55 O3 H3 109.5 . . ?
C56 N1 C60 126.1(3) . . ?
C56 N1 C59 112.4(3) . . ?
C60 N1 C59 121.5(3) . . ?
C9 C1 C5 119.5(3) . . ?
C9 C1 C2 119.8(3) . . ?
C5 C1 C2 108.5(3) . . ?
C12 C2 C1 120.6(3) . . ?
C12 C2 C3 119.8(3) . . ?
C1 C2 C3 107.6(3) . . ?
C15 C3 C2 119.8(3) . . ?
C15 C3 C4 119.7(3) . . ?
C2 C3 C4 108.1(3) . . ?
C18 C4 C3 120.5(3) . . ?
C18 C4 C5 119.8(3) . . ?
C3 C4 C5 108.0(3) . . ?
C6 C5 C1 120.5(3) . . ?
C6 C5 C4 119.9(3) . . ?
C1 C5 C4 107.7(3) . . ?
C5 C6 C20 120.3(3) . . ?
C5 C6 C7 119.8(3) . . ?
C20 C6 C7 107.7(3) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 C22 120.5(3) . . ?
C6 C7 C22 107.5(3) . . ?
C7 C8 C25 119.4(3) . . ?
C7 C8 C9 120.5(3) . . ?
C25 C8 C9 107.3(3) . . ?
C1 C9 C10 119.9(3) . . ?
C1 C9 C8 120.0(3) . . ?
C10 C9 C8 108.5(3) . . ?
C11 C10 C26 119.0(3) . . ?
C11 C10 C9 120.3(3) . . ?
C26 C10 C9 107.8(3) . . ?
C10 C11 C29 120.3(3) . . ?
C10 C11 C12 119.7(3) . . ?
C29 C11 C12 107.7(3) . . ?
C2 C12 C13 120.4(3) . . ?
C2 C12 C11 119.7(3) . . ?
C13 C12 C11 107.6(3) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 C30 119.0(3) . . ?
C12 C13 C30 108.1(3) . . ?
C13 C14 C33 120.3(3) . . ?
C13 C14 C15 119.5(3) . . ?
C33 C14 C15 107.9(3) . . ?
C3 C15 C16 119.9(3) . . ?
C3 C15 C14 120.1(3) . . ?
C16 C15 C14 107.5(3) . . ?
C17 C16 C34 119.7(3) . . ?
C17 C16 C15 120.3(3) . . ?
C34 C16 C15 107.6(3) . . ?
C16 C17 C37 120.0(3) . . ?
C16 C17 C18 119.9(3) . . ?
C37 C17 C18 107.6(3) . . ?
C4 C18 C19 120.3(3) . . ?
C4 C18 C17 119.8(3) . . ?
C19 C18 C17 107.3(3) . . ?
C20 C19 C38 119.7(3) . . ?
C20 C19 C18 119.6(3) . . ?
C38 C19 C18 108.1(3) . . ?
C19 C20 C6 120.1(3) . . ?
C19 C20 C21 119.1(3) . . ?
C6 C20 C21 108.5(3) . . ?
C40 C21 C22 118.0(3) . . ?
C40 C21 C20 121.5(3) . . ?
C22 C21 C20 108.2(3) . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 C7 120.4(3) . . ?
C21 C22 C7 108.0(3) . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 C42 123.5(3) . . ?
C24 C23 C42 109.2(3) . . ?
C25 C24 C23 122.3(3) . . ?
C25 C24 C44 121.0(3) . . ?
C23 C24 C44 106.8(3) . . ?
C24 C25 C8 119.4(3) . . ?
C24 C25 C26 119.3(3) . . ?
C8 C25 C26 108.5(3) . . ?
C27 C26 C10 119.8(3) . . ?
C27 C26 C25 119.5(3) . . ?
C10 C26 C25 107.9(3) . . ?
C26 C27 C28 122.4(3) . . ?
C26 C27 C45 121.2(3) . . ?
C28 C27 C45 106.5(3) . . ?
C29 C28 C27 118.0(3) . . ?
C29 C28 C47 123.2(3) . . ?
C27 C28 C47 109.6(3) . . ?
C28 C29 C30 118.6(3) . . ?
C28 C29 C11 120.4(3) . . ?
C30 C29 C11 108.4(3) . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 C13 121.0(3) . . ?
C29 C30 C13 108.2(3) . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 C48 122.9(3) . . ?
C32 C31 C48 108.7(3) . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 C50 122.6(3) . . ?
C31 C32 C50 108.7(3) . . ?
C32 C33 C34 118.5(3) . . ?
C32 C33 C14 120.3(3) . . ?
C34 C33 C14 108.3(3) . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 C16 120.1(3) . . ?
C33 C34 C16 108.7(3) . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 C51 122.8(3) . . ?
C36 C35 C51 109.5(3) . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 C53 123.1(3) . . ?
C35 C36 C53 108.6(3) . . ?
C36 C37 C38 118.5(3) . . ?
C36 C37 C17 120.4(3) . . ?
C38 C37 C17 108.7(3) . . ?
C39 C38 C37 118.5(3) . . ?
C39 C38 C19 120.5(3) . . ?
C37 C38 C19 108.3(3) . . ?
C38 C39 C54 122.9(3) . . ?
C38 C39 C40 120.0(3) . . ?
C54 C39 C40 109.0(3) . . ?
C21 C40 C39 119.2(3) . . ?
C21 C40 C41 123.6(3) . . ?
C39 C40 C41 108.3(3) . . ?
C42 C41 C40 119.2(3) . . ?
C42 C41 C55 133.0(3) . . ?
C40 C41 C55 104.7(3) . . ?
C41 C42 C23 116.4(3) . . ?
C41 C42 C43 129.1(3) . . ?
C23 C42 C43 105.7(3) . . ?
C58 C43 C44 112.5(3) . . ?
C58 C43 C42 138.4(3) . . ?
C44 C43 C42 105.5(3) . . ?
C45 C44 C43 121.3(3) . . ?
C45 C44 C24 119.4(3) . . ?
C43 C44 C24 111.5(3) . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 C27 119.3(3) . . ?
C46 C45 C27 111.9(3) . . ?
C45 C46 C57 112.9(3) . . ?
C45 C46 C47 105.5(3) . . ?
C57 C46 C47 138.1(3) . . ?
C48 C47 C28 117.0(3) . . ?
C48 C47 C46 130.0(3) . . ?
C28 C47 C46 105.2(3) . . ?
C47 C48 C31 119.2(3) . . ?
C47 C48 C49 134.2(3) . . ?
C31 C48 C49 103.4(3) . . ?
O1 C49 C50 113.5(3) . . ?
O1 C49 C48 118.4(3) . . ?
C50 C49 C48 100.7(2) . . ?
O1 C49 H49 107.9 . . ?
C50 C49 H49 107.9 . . ?
C48 C49 H49 107.9 . . ?
C51 C50 C32 118.6(3) . . ?
C51 C50 C49 134.4(3) . . ?
C32 C50 C49 103.9(3) . . ?
C50 C51 C35 118.4(3) . . ?
C50 C51 C52 133.5(3) . . ?
C35 C51 C52 105.2(3) . . ?
O2 C52 C53 114.6(3) . . ?
O2 C52 C51 117.9(3) . . ?
C53 C52 C51 100.9(3) . . ?
O2 C52 H52 107.6 . . ?
C53 C52 H52 107.6 . . ?
C51 C52 H52 107.6 . . ?
C54 C53 C36 118.1(3) . . ?
C54 C53 C52 133.0(3) . . ?
C36 C53 C52 105.7(3) . . ?
C53 C54 C39 118.3(3) . . ?
C53 C54 C55 133.8(3) . . ?
C39 C54 C55 104.8(3) . . ?
O3 C55 C41 117.2(3) . . ?
O3 C55 C54 118.6(3) . . ?
C41 C55 C54 100.4(2) . . ?
O3 C55 H55 106.6 . . ?
C41 C55 H55 106.6 . . ?
C54 C55 H55 106.6 . . ?
O4 C56 N1 126.7(3) . . ?
O4 C56 C57 126.2(3) . . ?
N1 C56 C57 107.1(3) . . ?
C58 C57 C46 121.3(3) . . ?
C58 C57 C56 108.4(3) . . ?
C46 C57 C56 130.3(3) . . ?
C43 C58 C57 120.9(3) . . ?
C43 C58 C59 130.5(3) . . ?
C57 C58 C59 108.6(3) . . ?
N1 C59 C58 103.2(2) . . ?
N1 C59 H59A 111.1 . . ?
C58 C59 H59A 111.1 . . ?
N1 C59 H59B 111.1 . . ?
C58 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
C61 C60 C65 119.2(3) . . ?
C61 C60 N1 119.2(3) . . ?
C65 C60 N1 121.6(3) . . ?
C60 C61 C62 120.3(3) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C63 121.8(3) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 116.5(3) . . ?
C64 C63 C66 121.2(3) . . ?
C62 C63 C66 122.2(3) . . ?
C65 C64 C63 122.7(3) . . ?
C65 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
C64 C65 C60 119.4(3) . . ?
C64 C65 H65 120.3 . . ?
C60 C65 H65 120.3 . . ?
C63 C66 C67 111.8(3) . . ?
C63 C66 C69 109.0(3) . . ?
C67 C66 C69 109.2(4) . . ?
C63 C66 C68 109.8(3) . . ?
C67 C66 C68 107.4(3) . . ?
C69 C66 C68 109.7(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
S2 C70 S1 178.2(3) . . ?
H5A O5 H5B 98(3) . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_3_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1882638'
loop_
_audit_author_name
_audit_author_address
'Liangbing Gan'
;Peking University
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H42.70 N O5.85 S2'
_chemical_formula_weight         1187.58

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.43660(10)
_cell_length_b                   16.3952(3)
_cell_length_c                   16.8240(3)
_cell_angle_alpha                110.8690(10)
_cell_angle_beta                 99.0190(10)
_cell_angle_gamma                100.6190(10)
_cell_volume                     2565.14(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    12621
_cell_measurement_theta_min      2.0470
_cell_measurement_theta_max      28.4640

_exptl_crystal_description       rod-like
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1229
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.48974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27699
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9056
_reflns_number_gt                7886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+7.5961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9056
_refine_ls_number_parameters     870
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.3300(2) 0.55013(14) 0.77455(11) 0.0997(6) Uani 1 1 d . . . . .
S2 S 0.5572(2) 0.4759(2) 0.83131(18) 0.1427(10) Uani 1 1 d . . . . .
C81 C 0.4424(6) 0.5135(4) 0.8034(4) 0.0750(16) Uani 1 1 d . . . . .
O1 O 0.3156(3) 0.12989(17) 0.52487(17) 0.0392(6) Uani 1 1 d . . . . .
H1 H 0.3535 0.1102 0.5578 0.059 Uiso 1 1 calc R U . . .
O2 O 0.2554(3) 0.2712(2) 0.61846(19) 0.0551(8) Uani 1 1 d . . . . .
H2 H 0.2803 0.2297 0.5863 0.083 Uiso 1 1 calc R U . . .
O3 O 0.3933(3) 0.3983(2) 0.5866(2) 0.0499(7) Uani 1 1 d . . . . .
H3 H 0.3538 0.3654 0.6070 0.075 Uiso 1 1 calc R U . . .
O4 O 0.5864(3) 0.10851(17) 0.51278(18) 0.0420(7) Uani 1 1 d . . . . .
O5 O 0.4051(3) 0.04616(19) 0.61424(18) 0.0480(7) Uani 1 1 d D . . . .
H5 H 0.4305 0.0029 0.5856 0.072 Uiso 1 1 calc R U . A 1
N1 N 0.6484(3) 0.26511(18) 0.57753(18) 0.0278(6) Uani 1 1 d . . . . .
C1 C -0.0661(4) 0.1669(3) 0.1097(3) 0.0505(11) Uani 1 1 d . . . . .
C2 C -0.0988(4) 0.2485(3) 0.1593(3) 0.0579(13) Uani 1 1 d . . . . .
C3 C -0.1975(4) 0.2260(3) 0.2060(3) 0.0530(12) Uani 1 1 d . . . . .
C4 C -0.2234(4) 0.1297(3) 0.1842(3) 0.0431(10) Uani 1 1 d . . . . .
C5 C -0.1424(4) 0.0937(3) 0.1252(3) 0.0433(10) Uani 1 1 d . . . . .
C6 C -0.0848(4) 0.0252(3) 0.1322(2) 0.0443(10) Uani 1 1 d . . . . .
C7 C 0.0522(4) 0.0286(3) 0.1239(2) 0.0461(10) Uani 1 1 d . . . . .
C8 C 0.1246(5) 0.0983(4) 0.1084(2) 0.0544(12) Uani 1 1 d . . . . .
C9 C 0.0661(5) 0.1702(4) 0.1019(3) 0.0579(13) Uani 1 1 d . . . . .
C10 C 0.1680(5) 0.2549(4) 0.1440(3) 0.0654(15) Uani 1 1 d . . . . .
C11 C 0.1370(5) 0.3333(4) 0.1935(4) 0.0690(17) Uani 1 1 d . . . . .
C12 C -0.0005(5) 0.3311(3) 0.2013(4) 0.0666(16) Uani 1 1 d . . . . .
C13 C 0.0038(5) 0.3917(3) 0.2889(4) 0.0681(17) Uani 1 1 d . . . . .
C14 C -0.0893(5) 0.3691(3) 0.3331(4) 0.0680(16) Uani 1 1 d . . . . .
C15 C -0.1931(4) 0.2841(3) 0.2902(4) 0.0597(14) Uani 1 1 d . . . . .
C16 C -0.2133(4) 0.2494(3) 0.3558(3) 0.0590(14) Uani 1 1 d . . . . .
C17 C -0.2387(4) 0.1570(3) 0.3350(3) 0.0549(12) Uani 1 1 d . . . . .
C18 C -0.2435(3) 0.0962(3) 0.2474(3) 0.0446(10) Uani 1 1 d . . . . .
C19 C -0.1830(4) 0.0258(3) 0.2547(3) 0.0436(10) Uani 1 1 d . . . . .
C20 C -0.1054(4) -0.0081(2) 0.1986(3) 0.0414(9) Uani 1 1 d . . . . .
C21 C 0.0195(4) -0.0251(2) 0.2322(3) 0.0416(9) Uani 1 1 d . . . . .
C22 C 0.1154(4) -0.0023(3) 0.1873(3) 0.0458(10) Uani 1 1 d . . . . .
C23 C 0.2494(4) 0.0386(3) 0.2333(2) 0.0414(9) Uani 1 1 d . . . . .
C24 C 0.3223(4) 0.1089(3) 0.2149(2) 0.0453(10) Uani 1 1 d . . . . .
C25 C 0.2631(4) 0.1398(4) 0.1552(2) 0.0542(12) Uani 1 1 d . . . . .
C26 C 0.2905(4) 0.2358(4) 0.1773(3) 0.0588(14) Uani 1 1 d . . . . .
C27 C 0.3749(4) 0.2966(4) 0.2580(3) 0.0520(12) Uani 1 1 d . . . . .
C28 C 0.3426(4) 0.3758(3) 0.3103(3) 0.0547(13) Uani 1 1 d . . . . .
C29 C 0.2263(5) 0.3953(3) 0.2768(4) 0.0662(16) Uani 1 1 d . . . . .
C30 C 0.1445(5) 0.4301(3) 0.3354(4) 0.0669(16) Uani 1 1 d . . . . .
C31 C 0.1863(5) 0.4443(2) 0.4226(3) 0.0580(14) Uani 1 1 d . . . . .
C32 C 0.0885(5) 0.4207(3) 0.4686(3) 0.0604(14) Uani 1 1 d . . . . .
C33 C -0.0460(5) 0.3850(3) 0.4230(4) 0.0675(16) Uani 1 1 d . . . . .
C34 C -0.1228(4) 0.3116(4) 0.4386(3) 0.0654(15) Uani 1 1 d . . . . .
C35 C -0.0588(4) 0.2812(4) 0.4958(3) 0.0618(14) Uani 1 1 d . . . . .
C36 C -0.0839(4) 0.1860(4) 0.4750(3) 0.0540(12) Uani 1 1 d . . . . .
C37 C -0.1735(4) 0.1256(3) 0.3962(3) 0.0544(12) Uani 1 1 d . . . . .
C38 C -0.1385(4) 0.0444(3) 0.3464(3) 0.0462(10) Uani 1 1 d . . . . .
C39 C -0.0175(4) 0.0306(3) 0.3795(3) 0.0444(10) Uani 1 1 d . . . . .
C40 C 0.0640(4) -0.0050(2) 0.3212(3) 0.0408(9) Uani 1 1 d . . . . .
C41 C 0.2050(4) 0.0314(2) 0.3682(3) 0.0366(9) Uani 1 1 d . . . . .
C42 C 0.2982(4) 0.0559(2) 0.3261(2) 0.0345(8) Uani 1 1 d . . . . .
C43 C 0.4190(3) 0.1366(2) 0.3604(2) 0.0317(8) Uani 1 1 d . . . . .
C44 C 0.4180(3) 0.1706(3) 0.2947(2) 0.0380(9) Uani 1 1 d . . . . .
C45 C 0.4431(3) 0.2642(3) 0.3169(2) 0.0395(9) Uani 1 1 d . . . . .
C46 C 0.4706(3) 0.3260(3) 0.4052(2) 0.0347(8) Uani 1 1 d . . . . .
C47 C 0.3910(4) 0.3946(3) 0.4038(3) 0.0443(10) Uani 1 1 d . . . . .
C48 C 0.3131(4) 0.4311(2) 0.4587(3) 0.0477(11) Uani 1 1 d . . . . .
C49 C 0.3034(4) 0.4345(3) 0.5496(3) 0.0518(12) Uani 1 1 d . . . . .
H49 H 0.3229 0.4985 0.5885 0.062 Uiso 1 1 calc R U . . .
C50 C 0.1520(4) 0.3940(3) 0.5337(3) 0.0532(12) Uani 1 1 d . . . . .
C51 C 0.0785(4) 0.3252(4) 0.5479(3) 0.0558(13) Uani 1 1 d . . . . .
C52 C 0.1166(4) 0.2581(4) 0.5868(3) 0.0582(13) Uani 1 1 d . . . . .
H52 H 0.0757 0.2655 0.6367 0.070 Uiso 1 1 calc R U . . .
C53 C 0.0360(4) 0.1669(3) 0.5126(3) 0.0490(11) Uani 1 1 d . . . . .
C54 C 0.0690(4) 0.0895(3) 0.4650(3) 0.0430(10) Uani 1 1 d . . . . .
C55 C 0.2021(4) 0.0626(3) 0.4660(3) 0.0418(9) Uani 1 1 d . . . . .
H55 H 0.1936 0.0098 0.4812 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5786(3) 0.1826(2) 0.5132(2) 0.0294(7) Uani 1 1 d . . . . .
C57 C 0.5009(3) 0.1996(2) 0.4432(2) 0.0280(7) Uani 1 1 d . . . . .
C58 C 0.5269(3) 0.2925(2) 0.4654(2) 0.0297(7) Uani 1 1 d . . . . .
C59 C 0.6243(3) 0.3396(2) 0.5534(2) 0.0312(8) Uani 1 1 d . . . . .
H59A H 0.7070 0.3748 0.5496 0.037 Uiso 1 1 calc R U . . .
H59B H 0.5860 0.3791 0.5955 0.037 Uiso 1 1 calc R U . . .
C60 C 0.7519(3) 0.2812(2) 0.6516(2) 0.0267(7) Uani 1 1 d . . . . .
C61 C 0.7921(3) 0.2124(2) 0.6691(2) 0.0325(8) Uani 1 1 d . . . . .
H61 H 0.7500 0.1524 0.6323 0.039 Uiso 1 1 calc R U . . .
C62 C 0.8952(4) 0.2328(2) 0.7416(2) 0.0357(8) Uani 1 1 d . . . . .
H62 H 0.9185 0.1853 0.7530 0.043 Uiso 1 1 calc R U . . .
C63 C 0.9653(3) 0.3201(2) 0.7976(2) 0.0327(8) Uani 1 1 d . . . . .
C64 C 0.9233(4) 0.3880(3) 0.7793(3) 0.0454(10) Uani 1 1 d . . . . .
H64 H 0.9670 0.4478 0.8157 0.054 Uiso 1 1 calc R U . . .
C65 C 0.8184(4) 0.3700(3) 0.7087(3) 0.0453(10) Uani 1 1 d . . . . .
H65 H 0.7921 0.4177 0.6993 0.054 Uiso 1 1 calc R U . . .
C66 C 1.0853(4) 0.3371(3) 0.8722(3) 0.0418(9) Uani 1 1 d D . . . .
C67A C 1.1955(6) 0.2999(6) 0.8272(4) 0.0640(19) Uani 0.769(8) 1 d D . P B 1
H67A H 1.2744 0.3108 0.8713 0.096 Uiso 0.769(8) 1 calc R U P B 1
H67B H 1.2179 0.3302 0.7898 0.096 Uiso 0.769(8) 1 calc R U P B 1
H67C H 1.1616 0.2362 0.7928 0.096 Uiso 0.769(8) 1 calc R U P B 1
C68A C 1.0498(8) 0.2865(6) 0.9278(5) 0.066(2) Uani 0.769(8) 1 d D . P B 1
H68A H 0.9793 0.3060 0.9537 0.100 Uiso 0.769(8) 1 calc R U P B 1
H68B H 1.1274 0.2983 0.9733 0.100 Uiso 0.769(8) 1 calc R U P B 1
H68C H 1.0200 0.2229 0.8921 0.100 Uiso 0.769(8) 1 calc R U P B 1
C69A C 1.1470(8) 0.4369(4) 0.9271(5) 0.075(2) Uani 0.769(8) 1 d D . P B 1
H69A H 1.0808 0.4634 0.9528 0.112 Uiso 0.769(8) 1 calc R U P B 1
H69B H 1.1775 0.4662 0.8907 0.112 Uiso 0.769(8) 1 calc R U P B 1
H69C H 1.2216 0.4445 0.9728 0.112 Uiso 0.769(8) 1 calc R U P B 1
C67B C 1.069(2) 0.4136(17) 0.9577(11) 0.0640(19) Uani 0.231(8) 1 d D . P B 2
H67D H 1.1504 0.4355 1.0027 0.096 Uiso 0.231(8) 1 calc R U P B 2
H67E H 0.9962 0.3888 0.9781 0.096 Uiso 0.231(8) 1 calc R U P B 2
H67F H 1.0493 0.4627 0.9437 0.096 Uiso 0.231(8) 1 calc R U P B 2
C68B C 1.2174(17) 0.372(2) 0.8561(15) 0.066(2) Uani 0.231(8) 1 d D . P B 2
H68D H 1.2025 0.3928 0.8095 0.100 Uiso 0.231(8) 1 calc R U P B 2
H68E H 1.2625 0.3250 0.8401 0.100 Uiso 0.231(8) 1 calc R U P B 2
H68F H 1.2720 0.4217 0.9085 0.100 Uiso 0.231(8) 1 calc R U P B 2
C69B C 1.080(3) 0.2615(17) 0.903(2) 0.075(2) Uani 0.231(8) 1 d D . P B 2
H69D H 1.1021 0.2121 0.8612 0.112 Uiso 0.231(8) 1 calc R U P B 2
H69E H 0.9910 0.2416 0.9093 0.112 Uiso 0.231(8) 1 calc R U P B 2
H69F H 1.1431 0.2825 0.9587 0.112 Uiso 0.231(8) 1 calc R U P B 2
C70A C 0.486(4) 0.0863(19) 0.7016(12) 0.040(2) Uani 0.710(4) 1 d D . P C 1
H70A H 0.5796 0.0937 0.7007 0.049 Uiso 0.710(4) 1 calc R U P C 1
H70B H 0.4637 0.0468 0.7316 0.049 Uiso 0.710(4) 1 calc R U P C 1
C71A C 0.462(2) 0.1781(8) 0.7511(5) 0.049(2) Uani 0.710(4) 1 d D . P C 1
H71A H 0.4933 0.2184 0.7236 0.058 Uiso 0.710(4) 1 calc R U P C 1
H71B H 0.3661 0.1707 0.7441 0.058 Uiso 0.710(4) 1 calc R U P C 1
C72A C 0.5287(7) 0.2232(4) 0.8475(4) 0.0329(8) Uani 0.710(4) 1 d D . P C 1
H72A H 0.4883 0.2740 0.8544 0.039 Uiso 0.710(4) 1 calc R U P C 1
C73A C 0.4486(5) 0.1929(3) 0.9031(3) 0.0329(8) Uani 0.710(4) 1 d D . P C 1
H73A H 0.3570 0.1551 0.8730 0.039 Uiso 0.710(4) 1 calc R U P C 1
C74A C 0.4622(7) 0.2768(4) 0.9884(4) 0.0445(14) Uani 0.710(4) 1 d D . P C 1
H74A H 0.4706 0.3333 0.9806 0.053 Uiso 0.710(4) 1 calc R U P C 1
H74B H 0.3956 0.2685 1.0210 0.053 Uiso 0.710(4) 1 calc R U P C 1
C75A C 0.5970(6) 0.2595(4) 1.0210(3) 0.0428(13) Uani 0.710(4) 1 d D . P C 1
H75A H 0.6228 0.2739 1.0840 0.051 Uiso 0.710(4) 1 calc R U P C 1
C76A C 0.7025(7) 0.3030(5) 0.9846(4) 0.0520(17) Uani 0.710(4) 1 d D . P C 1
H76A H 0.7831 0.2828 0.9942 0.062 Uiso 0.710(4) 1 calc R U P C 1
H76B H 0.7258 0.3682 1.0162 0.062 Uiso 0.710(4) 1 calc R U P C 1
C77A C 0.6516(8) 0.2790(7) 0.8846(5) 0.065(3) Uani 0.710(4) 1 d D . P C 1
H77A H 0.6524 0.3347 0.8763 0.078 Uiso 0.710(4) 1 calc R U P C 1
H77B H 0.7144 0.2516 0.8543 0.078 Uiso 0.710(4) 1 calc R U P C 1
C78A C 0.5354(6) 0.1572(4) 0.9613(4) 0.0344(12) Uani 0.710(4) 1 d D . P C 1
C79A C 0.6277(6) 0.1011(4) 0.9228(4) 0.0455(14) Uani 0.710(4) 1 d D . P C 1
H79A H 0.6832 0.0920 0.9684 0.068 Uiso 0.710(4) 1 calc R U P C 1
H79B H 0.6834 0.1321 0.8966 0.068 Uiso 0.710(4) 1 calc R U P C 1
H79C H 0.5749 0.0436 0.8789 0.068 Uiso 0.710(4) 1 calc R U P C 1
C80A C 0.4508(8) 0.1079(5) 1.0046(5) 0.0541(18) Uani 0.710(4) 1 d D . P C 1
H80A H 0.4080 0.0470 0.9637 0.081 Uiso 0.710(4) 1 calc R U P C 1
H80B H 0.3835 0.1385 1.0223 0.081 Uiso 0.710(4) 1 calc R U P C 1
H80C H 0.5074 0.1073 1.0551 0.081 Uiso 0.710(4) 1 calc R U P C 1
C70B C 0.480(11) 0.086(5) 0.704(3) 0.040(2) Uani 0.290(4) 1 d D . P C 2
H70C H 0.5733 0.0842 0.7085 0.049 Uiso 0.290(4) 1 calc R U P C 2
H70D H 0.4419 0.0549 0.7378 0.049 Uiso 0.290(4) 1 calc R U P C 2
C71B C 0.470(6) 0.182(2) 0.7370(15) 0.049(2) Uani 0.290(4) 1 d D . P C 2
H71C H 0.3779 0.1867 0.7247 0.058 Uiso 0.290(4) 1 calc R U P C 2
H71D H 0.5268 0.2198 0.7164 0.058 Uiso 0.290(4) 1 calc R U P C 2
C72B C 0.523(2) 0.1987(10) 0.8308(10) 0.0329(8) Uani 0.290(4) 1 d D . P C 2
H72B H 0.4437 0.2155 0.8487 0.039 Uiso 0.290(4) 1 calc R U P C 2
C73B C 0.5358(11) 0.1436(8) 0.8871(8) 0.0329(8) Uani 0.290(4) 1 d D . P C 2
H73B H 0.4875 0.0794 0.8591 0.039 Uiso 0.290(4) 1 calc R U P C 2
C74B C 0.6864(13) 0.1658(10) 0.9305(8) 0.0445(14) Uani 0.290(4) 1 d D . P C 2
H74C H 0.7098 0.1238 0.9551 0.053 Uiso 0.290(4) 1 calc R U P C 2
H74D H 0.7458 0.1766 0.8943 0.053 Uiso 0.290(4) 1 calc R U P C 2
C75B C 0.6669(14) 0.2508(9) 0.9964(8) 0.0428(13) Uani 0.290(4) 1 d D . P C 2
H75B H 0.7212 0.2694 1.0560 0.051 Uiso 0.290(4) 1 calc R U P C 2
C76B C 0.672(2) 0.3279(12) 0.9642(13) 0.0520(17) Uani 0.290(4) 1 d D . P C 2
H76C H 0.6257 0.3709 0.9945 0.062 Uiso 0.290(4) 1 calc R U P C 2
H76D H 0.7637 0.3592 0.9700 0.062 Uiso 0.290(4) 1 calc R U P C 2
C77B C 0.616(2) 0.2865(18) 0.8923(12) 0.065(3) Uani 0.290(4) 1 d D . P C 2
H77C H 0.6895 0.2890 0.8635 0.078 Uiso 0.290(4) 1 calc R U P C 2
H77D H 0.5692 0.3283 0.8804 0.078 Uiso 0.290(4) 1 calc R U P C 2
C78B C 0.5205(14) 0.1966(10) 0.9804(10) 0.0344(12) Uani 0.290(4) 1 d D . P C 2
C79B C 0.4068(17) 0.2462(12) 0.9907(11) 0.0455(14) Uani 0.290(4) 1 d D . P C 2
H79D H 0.3226 0.2031 0.9780 0.068 Uiso 0.290(4) 1 calc R U P C 2
H79E H 0.4016 0.2759 0.9508 0.068 Uiso 0.290(4) 1 calc R U P C 2
H79F H 0.4259 0.2903 1.0498 0.068 Uiso 0.290(4) 1 calc R U P C 2
C80B C 0.503(2) 0.1383(14) 1.0320(13) 0.0541(18) Uani 0.290(4) 1 d D . P C 2
H80D H 0.5673 0.1026 1.0250 0.081 Uiso 0.290(4) 1 calc R U P C 2
H80E H 0.4140 0.0991 1.0109 0.081 Uiso 0.290(4) 1 calc R U P C 2
H80F H 0.5179 0.1761 1.0929 0.081 Uiso 0.290(4) 1 calc R U P C 2
OW1 O 0.0964(3) 0.2094(2) 0.3203(2) 0.0491(13) Uani 0.850(10) 1 d D . P . .
HW1A H 0.185(2) 0.222(3) 0.354(3) 0.059 Uiso 0.850(10) 1 d D U P . .
HW1B H 0.050(4) 0.239(3) 0.362(3) 0.059 Uiso 0.850(10) 1 d D U P . .


_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
S1 C81 1.503(7) . ?
S2 C81 1.530(7) . ?
O1 C55 1.405(4) . ?
O1 H1 0.8200 . ?
O2 C52 1.410(5) . ?
O2 H2 0.8200 . ?
O3 C49 1.381(5) . ?
O3 H3 0.8200 . ?
O4 C56 1.229(4) . ?
O5 C70A 1.421(10) . ?
O5 C70B 1.44(2) . ?
O5 H5 0.8200 . ?
N1 C56 1.371(4) . ?
N1 C60 1.424(4) . ?
N1 C59 1.467(4) . ?
C1 C9 1.400(7) . ?
C1 C2 1.436(7) . ?
C1 C5 1.443(6) . ?
C2 C12 1.402(6) . ?
C2 C3 1.462(7) . ?
C3 C15 1.384(7) . ?
C3 C4 1.449(6) . ?
C4 C18 1.386(6) . ?
C4 C5 1.441(6) . ?
C5 C6 1.398(6) . ?
C6 C20 1.436(6) . ?
C6 C7 1.450(6) . ?
C7 C8 1.378(7) . ?
C7 C22 1.455(6) . ?
C8 C25 1.439(6) . ?
C8 C9 1.454(7) . ?
C9 C10 1.441(7) . ?
C10 C11 1.387(8) . ?
C10 C26 1.447(7) . ?
C11 C29 1.447(7) . ?
C11 C12 1.458(8) . ?
C12 C13 1.442(8) . ?
C13 C14 1.388(8) . ?
C13 C30 1.454(6) . ?
C14 C33 1.422(8) . ?
C14 C15 1.455(7) . ?
C15 C16 1.436(8) . ?
C16 C17 1.390(7) . ?
C16 C34 1.447(6) . ?
C17 C37 1.440(7) . ?
C17 C18 1.443(6) . ?
C18 C19 1.446(6) . ?
C19 C20 1.375(6) . ?
C19 C38 1.441(6) . ?
C20 C21 1.452(5) . ?
C21 C40 1.393(6) . ?
C21 C22 1.418(6) . ?
C22 C23 1.396(6) . ?
C23 C24 1.417(6) . ?
C23 C42 1.469(5) . ?
C24 C25 1.389(6) . ?
C24 C44 1.436(5) . ?
C25 C26 1.444(7) . ?
C26 C27 1.396(7) . ?
C27 C28 1.419(7) . ?
C27 C45 1.437(6) . ?
C28 C29 1.397(6) . ?
C28 C47 1.473(6) . ?
C29 C30 1.438(8) . ?
C30 C31 1.384(8) . ?
C31 C32 1.452(8) . ?
C31 C48 1.455(5) . ?
C32 C33 1.392(6) . ?
C32 C50 1.432(7) . ?
C33 C34 1.448(8) . ?
C34 C35 1.372(8) . ?
C35 C36 1.435(7) . ?
C35 C51 1.455(6) . ?
C36 C37 1.396(6) . ?
C36 C53 1.450(6) . ?
C37 C38 1.445(7) . ?
C38 C39 1.390(6) . ?
C39 C40 1.437(6) . ?
C39 C54 1.448(6) . ?
C40 C41 1.456(5) . ?
C41 C42 1.372(6) . ?
C41 C55 1.547(6) . ?
C42 C43 1.512(5) . ?
C43 C44 1.403(5) . ?
C43 C57 1.419(5) . ?
C44 C45 1.406(6) . ?
C45 C46 1.415(5) . ?
C46 C58 1.414(5) . ?
C46 C47 1.521(5) . ?
C47 C48 1.376(6) . ?
C48 C49 1.529(7) . ?
C49 C50 1.537(6) . ?
C49 H49 0.9800 . ?
C50 C51 1.359(7) . ?
C51 C52 1.547(8) . ?
C52 C53 1.543(6) . ?
C52 H52 0.9800 . ?
C53 C54 1.376(6) . ?
C54 C55 1.532(6) . ?
C55 H55 0.9800 . ?
C56 C57 1.463(5) . ?
C57 C58 1.394(5) . ?
C58 C59 1.498(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.381(5) . ?
C60 C65 1.395(5) . ?
C61 C62 1.386(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.381(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.381(5) . ?
C63 C66 1.533(5) . ?
C64 C65 1.386(5) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C68B 1.497(16) . ?
C66 C68A 1.500(8) . ?
C66 C69B 1.501(18) . ?
C66 C69A 1.515(7) . ?
C66 C67A 1.571(7) . ?
C66 C67B 1.597(16) . ?
C67A H67A 0.9600 . ?
C67A H67B 0.9600 . ?
C67A H67C 0.9600 . ?
C68A H68A 0.9600 . ?
C68A H68B 0.9600 . ?
C68A H68C 0.9600 . ?
C69A H69A 0.9600 . ?
C69A H69B 0.9600 . ?
C69A H69C 0.9600 . ?
C67B H67D 0.9600 . ?
C67B H67E 0.9600 . ?
C67B H67F 0.9600 . ?
C68B H68D 0.9600 . ?
C68B H68E 0.9600 . ?
C68B H68F 0.9600 . ?
C69B H69D 0.9600 . ?
C69B H69E 0.9600 . ?
C69B H69F 0.9600 . ?
C70A C71A 1.53(2) . ?
C70A H70A 0.9700 . ?
C70A H70B 0.9700 . ?
C71A C72A 1.505(10) . ?
C71A H71A 0.9700 . ?
C71A H71B 0.9700 . ?
C72A C77A 1.335(10) . ?
C72A C73A 1.498(8) . ?
C72A H72A 0.9800 . ?
C73A C74A 1.558(7) . ?
C73A C78A 1.564(7) . ?
C73A H73A 0.9800 . ?
C74A C75A 1.542(8) . ?
C74A H74A 0.9700 . ?
C74A H74B 0.9700 . ?
C75A C76A 1.526(9) . ?
C75A C78A 1.560(7) . ?
C75A H75A 0.9800 . ?
C76A C77A 1.562(11) . ?
C76A H76A 0.9700 . ?
C76A H76B 0.9700 . ?
C77A H77A 0.9700 . ?
C77A H77B 0.9700 . ?
C78A C79A 1.514(7) . ?
C78A C80A 1.524(8) . ?
C79A H79A 0.9600 . ?
C79A H79B 0.9600 . ?
C79A H79C 0.9600 . ?
C80A H80A 0.9600 . ?
C80A H80B 0.9600 . ?
C80A H80C 0.9600 . ?
C70B C71B 1.50(6) . ?
C70B H70C 0.9700 . ?
C70B H70D 0.9700 . ?
C71B C72B 1.497(19) . ?
C71B H71C 0.9700 . ?
C71B H71D 0.9700 . ?
C72B C77B 1.479(19) . ?
C72B C73B 1.531(16) . ?
C72B H72B 0.9800 . ?
C73B C74B 1.541(14) . ?
C73B C78B 1.550(18) . ?
C73B H73B 0.9800 . ?
C74B C75B 1.512(15) . ?
C74B H74C 0.9700 . ?
C74B H74D 0.9700 . ?
C75B C76B 1.537(15) . ?
C75B C78B 1.548(16) . ?
C75B H75B 0.9800 . ?
C76B C77B 1.15(3) . ?
C76B H76C 0.9700 . ?
C76B H76D 0.9700 . ?
C77B H77C 0.9700 . ?
C77B H77D 0.9700 . ?
C78B C80B 1.508(17) . ?
C78B C79B 1.557(15) . ?
C79B H79D 0.9600 . ?
C79B H79E 0.9600 . ?
C79B H79F 0.9600 . ?
C80B H80D 0.9600 . ?
C80B H80E 0.9600 . ?
C80B H80F 0.9600 . ?
OW1 HW1A 0.945(19) . ?
OW1 HW1B 0.957(19) . ?

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
S1 C81 S2 179.1(4) . . ?
C55 O1 H1 109.5 . . ?
C52 O2 H2 109.5 . . ?
C49 O3 H3 109.5 . . ?
C70A O5 H5 109.5 . . ?
C56 N1 C60 126.5(3) . . ?
C56 N1 C59 111.6(3) . . ?
C60 N1 C59 120.9(3) . . ?
C9 C1 C2 119.4(4) . . ?
C9 C1 C5 120.3(4) . . ?
C2 C1 C5 108.1(4) . . ?
C12 C2 C1 121.4(5) . . ?
C12 C2 C3 118.3(5) . . ?
C1 C2 C3 108.2(4) . . ?
C15 C3 C4 119.6(5) . . ?
C15 C3 C2 121.0(4) . . ?
C4 C3 C2 107.1(4) . . ?
C18 C4 C5 119.7(4) . . ?
C18 C4 C3 120.0(4) . . ?
C5 C4 C3 108.3(4) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 C1 120.1(4) . . ?
C4 C5 C1 108.2(4) . . ?
C5 C6 C20 119.9(4) . . ?
C5 C6 C7 119.5(4) . . ?
C20 C6 C7 108.2(3) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 C22 120.1(4) . . ?
C6 C7 C22 107.2(4) . . ?
C7 C8 C25 119.5(4) . . ?
C7 C8 C9 120.6(4) . . ?
C25 C8 C9 106.9(4) . . ?
C1 C9 C10 119.9(5) . . ?
C1 C9 C8 119.1(4) . . ?
C10 C9 C8 108.9(4) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 C26 118.9(5) . . ?
C9 C10 C26 107.4(5) . . ?
C10 C11 C29 120.5(5) . . ?
C10 C11 C12 120.0(5) . . ?
C29 C11 C12 107.8(6) . . ?
C2 C12 C13 120.7(5) . . ?
C2 C12 C11 118.6(5) . . ?
C13 C12 C11 108.3(4) . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 C30 119.1(5) . . ?
C12 C13 C30 107.2(5) . . ?
C13 C14 C33 119.6(4) . . ?
C13 C14 C15 119.7(5) . . ?
C33 C14 C15 108.4(5) . . ?
C3 C15 C16 120.3(4) . . ?
C3 C15 C14 119.9(5) . . ?
C16 C15 C14 107.3(5) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 C34 119.1(5) . . ?
C15 C16 C34 108.6(5) . . ?
C16 C17 C37 119.2(4) . . ?
C16 C17 C18 119.7(5) . . ?
C37 C17 C18 108.4(4) . . ?
C4 C18 C17 120.1(4) . . ?
C4 C18 C19 120.4(4) . . ?
C17 C18 C19 107.5(4) . . ?
C20 C19 C38 119.2(4) . . ?
C20 C19 C18 119.8(4) . . ?
C38 C19 C18 108.3(4) . . ?
C19 C20 C6 120.5(4) . . ?
C19 C20 C21 119.8(4) . . ?
C6 C20 C21 107.7(4) . . ?
C40 C21 C22 118.0(3) . . ?
C40 C21 C20 120.9(4) . . ?
C22 C21 C20 108.4(4) . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 C7 120.4(4) . . ?
C21 C22 C7 108.5(3) . . ?
C22 C23 C24 118.3(4) . . ?
C22 C23 C42 123.0(4) . . ?
C24 C23 C42 109.3(3) . . ?
C25 C24 C23 122.0(4) . . ?
C25 C24 C44 121.0(4) . . ?
C23 C24 C44 107.2(3) . . ?
C24 C25 C8 119.7(5) . . ?
C24 C25 C26 119.1(4) . . ?
C8 C25 C26 108.9(4) . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 C10 119.5(5) . . ?
C25 C26 C10 108.0(4) . . ?
C26 C27 C28 122.0(4) . . ?
C26 C27 C45 120.5(5) . . ?
C28 C27 C45 107.1(4) . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 C47 123.5(5) . . ?
C27 C28 C47 109.6(4) . . ?
C28 C29 C30 118.4(5) . . ?
C28 C29 C11 120.6(6) . . ?
C30 C29 C11 107.7(5) . . ?
C31 C30 C29 118.4(4) . . ?
C31 C30 C13 121.0(6) . . ?
C29 C30 C13 109.0(5) . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 C48 123.0(5) . . ?
C32 C31 C48 108.3(4) . . ?
C33 C32 C50 124.4(5) . . ?
C33 C32 C31 118.3(5) . . ?
C50 C32 C31 108.8(4) . . ?
C32 C33 C14 122.3(6) . . ?
C32 C33 C34 117.0(5) . . ?
C14 C33 C34 108.5(4) . . ?
C35 C34 C16 121.4(5) . . ?
C35 C34 C33 118.3(4) . . ?
C16 C34 C33 107.2(5) . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 C51 122.9(5) . . ?
C36 C35 C51 108.7(4) . . ?
C37 C36 C35 119.0(5) . . ?
C37 C36 C53 122.8(5) . . ?
C35 C36 C53 109.4(4) . . ?
C36 C37 C17 121.3(5) . . ?
C36 C37 C38 118.2(4) . . ?
C17 C37 C38 107.9(4) . . ?
C39 C38 C19 121.4(4) . . ?
C39 C38 C37 118.3(4) . . ?
C19 C38 C37 107.9(4) . . ?
C38 C39 C40 119.6(4) . . ?
C38 C39 C54 123.0(4) . . ?
C40 C39 C54 109.0(3) . . ?
C21 C40 C39 119.0(3) . . ?
C21 C40 C41 123.1(4) . . ?
C39 C40 C41 109.1(3) . . ?
C42 C41 C40 119.2(3) . . ?
C42 C41 C55 132.7(3) . . ?
C40 C41 C55 104.3(3) . . ?
C41 C42 C23 117.1(3) . . ?
C41 C42 C43 129.5(3) . . ?
C23 C42 C43 105.1(3) . . ?
C44 C43 C57 113.0(3) . . ?
C44 C43 C42 106.0(3) . . ?
C57 C43 C42 137.4(3) . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 C24 111.1(4) . . ?
C45 C44 C24 119.7(4) . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 C27 119.2(4) . . ?
C46 C45 C27 111.5(4) . . ?
C58 C46 C45 112.8(3) . . ?
C58 C46 C47 138.6(4) . . ?
C45 C46 C47 105.3(3) . . ?
C48 C47 C28 116.6(4) . . ?
C48 C47 C46 129.7(4) . . ?
C28 C47 C46 105.2(4) . . ?
C47 C48 C31 119.8(4) . . ?
C47 C48 C49 132.3(3) . . ?
C31 C48 C49 104.7(4) . . ?
O3 C49 C48 115.2(4) . . ?
O3 C49 C50 118.9(4) . . ?
C48 C49 C50 101.3(3) . . ?
O3 C49 H49 106.9 . . ?
C48 C49 H49 106.9 . . ?
C50 C49 H49 106.9 . . ?
C51 C50 C32 117.7(4) . . ?
C51 C50 C49 134.0(4) . . ?
C32 C50 C49 105.3(5) . . ?
C50 C51 C35 119.1(5) . . ?
C50 C51 C52 133.2(4) . . ?
C35 C51 C52 104.5(5) . . ?
O2 C52 C53 118.6(4) . . ?
O2 C52 C51 115.6(4) . . ?
C53 C52 C51 101.0(4) . . ?
O2 C52 H52 107.0 . . ?
C53 C52 H52 107.0 . . ?
C51 C52 H52 107.0 . . ?
C54 C53 C36 118.6(4) . . ?
C54 C53 C52 134.1(4) . . ?
C36 C53 C52 104.3(4) . . ?
C53 C54 C39 118.6(4) . . ?
C53 C54 C55 132.8(4) . . ?
C39 C54 C55 105.3(4) . . ?
O1 C55 C54 115.3(3) . . ?
O1 C55 C41 115.2(3) . . ?
C54 C55 C41 101.6(3) . . ?
O1 C55 H55 108.1 . . ?
C54 C55 H55 108.1 . . ?
C41 C55 H55 108.1 . . ?
O4 C56 N1 126.0(3) . . ?
O4 C56 C57 126.8(3) . . ?
N1 C56 C57 107.1(3) . . ?
C58 C57 C43 121.5(3) . . ?
C58 C57 C56 109.4(3) . . ?
C43 C57 C56 128.9(3) . . ?
C57 C58 C46 120.2(3) . . ?
C57 C58 C59 108.2(3) . . ?
C46 C58 C59 131.5(3) . . ?
N1 C59 C58 103.6(3) . . ?
N1 C59 H59A 111.0 . . ?
C58 C59 H59A 111.0 . . ?
N1 C59 H59B 111.0 . . ?
C58 C59 H59B 111.0 . . ?
H59A C59 H59B 109.0 . . ?
C61 C60 C65 117.8(3) . . ?
C61 C60 N1 122.9(3) . . ?
C65 C60 N1 119.3(3) . . ?
C60 C61 C62 119.9(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 123.4(3) . . ?
C63 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C62 C63 C64 115.8(3) . . ?
C62 C63 C66 120.3(3) . . ?
C64 C63 C66 123.8(3) . . ?
C63 C64 C65 122.3(3) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 H64 118.9 . . ?
C64 C65 C60 120.7(3) . . ?
C64 C65 H65 119.7 . . ?
C60 C65 H65 119.7 . . ?
C68B C66 C69B 115.2(17) . . ?
C68A C66 C69A 111.5(5) . . ?
C68B C66 C63 113.0(8) . . ?
C68A C66 C63 111.8(4) . . ?
C69B C66 C63 114.0(12) . . ?
C69A C66 C63 112.2(4) . . ?
C68A C66 C67A 108.1(5) . . ?
C69A C66 C67A 106.6(5) . . ?
C63 C66 C67A 106.2(3) . . ?
C68B C66 C67B 107.0(14) . . ?
C69B C66 C67B 99.4(16) . . ?
C63 C66 C67B 106.7(7) . . ?
C66 C67A H67A 109.5 . . ?
C66 C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C66 C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C66 C68A H68A 109.5 . . ?
C66 C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C66 C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C66 C69A H69A 109.5 . . ?
C66 C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C66 C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C66 C67B H67D 109.5 . . ?
C66 C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C66 C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C66 C68B H68D 109.5 . . ?
C66 C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C66 C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C66 C69B H69D 109.5 . . ?
C66 C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C66 C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
O5 C70A C71A 110.8(12) . . ?
O5 C70A H70A 109.5 . . ?
C71A C70A H70A 109.5 . . ?
O5 C70A H70B 109.5 . . ?
C71A C70A H70B 109.5 . . ?
H70A C70A H70B 108.1 . . ?
C72A C71A C70A 116.3(9) . . ?
C72A C71A H71A 108.2 . . ?
C70A C71A H71A 108.2 . . ?
C72A C71A H71B 108.2 . . ?
C70A C71A H71B 108.2 . . ?
H71A C71A H71B 107.4 . . ?
C77A C72A C73A 119.5(6) . . ?
C77A C72A C71A 126.7(11) . . ?
C73A C72A C71A 113.5(9) . . ?
C77A C72A H72A 91.7 . . ?
C73A C72A H72A 91.7 . . ?
C71A C72A H72A 91.7 . . ?
C72A C73A C74A 108.2(5) . . ?
C72A C73A C78A 110.1(5) . . ?
C74A C73A C78A 87.4(4) . . ?
C72A C73A H73A 115.9 . . ?
C74A C73A H73A 115.9 . . ?
C78A C73A H73A 115.9 . . ?
C75A C74A C73A 85.1(4) . . ?
C75A C74A H74A 114.5 . . ?
C73A C74A H74A 114.5 . . ?
C75A C74A H74B 114.5 . . ?
C73A C74A H74B 114.5 . . ?
H74A C74A H74B 111.6 . . ?
C76A C75A C74A 107.9(5) . . ?
C76A C75A C78A 111.3(5) . . ?
C74A C75A C78A 88.2(4) . . ?
C76A C75A H75A 115.4 . . ?
C74A C75A H75A 115.4 . . ?
C78A C75A H75A 115.4 . . ?
C75A C76A C77A 112.0(6) . . ?
C75A C76A H76A 109.2 . . ?
C77A C76A H76A 109.2 . . ?
C75A C76A H76B 109.2 . . ?
C77A C76A H76B 109.2 . . ?
H76A C76A H76B 107.9 . . ?
C72A C77A C76A 115.1(7) . . ?
C72A C77A H77A 108.5 . . ?
C76A C77A H77A 108.5 . . ?
C72A C77A H77B 108.5 . . ?
C76A C77A H77B 108.5 . . ?
H77A C77A H77B 107.5 . . ?
C79A C78A C80A 108.5(6) . . ?
C79A C78A C75A 118.6(5) . . ?
C80A C78A C75A 112.4(5) . . ?
C79A C78A C73A 119.4(4) . . ?
C80A C78A C73A 112.0(5) . . ?
C75A C78A C73A 84.3(4) . . ?
C78A C79A H79A 109.5 . . ?
C78A C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C78A C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C78A C80A H80A 109.5 . . ?
C78A C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
C78A C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
O5 C70B C71B 105(3) . . ?
O5 C70B H70C 110.8 . . ?
C71B C70B H70C 110.8 . . ?
O5 C70B H70D 110.8 . . ?
C71B C70B H70D 110.8 . . ?
H70C C70B H70D 108.9 . . ?
C70B C71B C72B 93(2) . . ?
C70B C71B H71C 113.1 . . ?
C72B C71B H71C 113.1 . . ?
C70B C71B H71D 113.1 . . ?
C72B C71B H71D 113.1 . . ?
H71C C71B H71D 110.5 . . ?
C77B C72B C73B 99.8(16) . . ?
C77B C72B C71B 121(2) . . ?
C73B C72B C71B 138.2(18) . . ?
C77B C72B H72B 93.7 . . ?
C73B C72B H72B 93.7 . . ?
C71B C72B H72B 93.7 . . ?
C72B C73B C74B 106.8(12) . . ?
C72B C73B C78B 110.7(11) . . ?
C74B C73B C78B 85.8(9) . . ?
C72B C73B H73B 116.5 . . ?
C74B C73B H73B 116.5 . . ?
C78B C73B H73B 116.5 . . ?
C75B C74B C73B 86.3(9) . . ?
C75B C74B H74C 114.3 . . ?
C73B C74B H74C 114.3 . . ?
C75B C74B H74D 114.3 . . ?
C73B C74B H74D 114.3 . . ?
H74C C74B H74D 111.4 . . ?
C74B C75B C76B 113.5(14) . . ?
C74B C75B C78B 86.9(10) . . ?
C76B C75B C78B 111.6(13) . . ?
C74B C75B H75B 114.0 . . ?
C76B C75B H75B 114.0 . . ?
C78B C75B H75B 114.0 . . ?
C77B C76B C75B 99.2(19) . . ?
C77B C76B H76C 111.9 . . ?
C75B C76B H76C 111.9 . . ?
C77B C76B H76D 111.9 . . ?
C75B C76B H76D 111.9 . . ?
H76C C76B H76D 109.6 . . ?
C76B C77B C72B 144(3) . . ?
C76B C77B H77C 101.0 . . ?
C72B C77B H77C 101.0 . . ?
C76B C77B H77D 101.0 . . ?
C72B C77B H77D 101.0 . . ?
H77C C77B H77D 104.4 . . ?
C80B C78B C73B 112.5(13) . . ?
C80B C78B C75B 114.7(13) . . ?
C73B C78B C75B 84.8(9) . . ?
C80B C78B C79B 105.4(14) . . ?
C73B C78B C79B 119.0(12) . . ?
C75B C78B C79B 119.9(13) . . ?
C78B C79B H79D 109.5 . . ?
C78B C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C78B C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C78B C80B H80D 109.5 . . ?
C78B C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C78B C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
HW1A OW1 HW1B 104(3) . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_3_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1882635'
loop_
_audit_author_name
_audit_author_address
'Liangbing Gan'
;Peking University
China
;
_audit_update_record             
;
2018-12-03 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C143 H57.40 N2 O11.70 S2'
_chemical_formula_weight         2054.63

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   10.4595(4)
_cell_length_b                   25.0584(10)
_cell_length_c                   16.2556(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.316(4)
_cell_angle_gamma                90
_cell_volume                     4259.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    179.99(10)
_cell_measurement_reflns_used    9408
_cell_measurement_theta_min      2.3640
_cell_measurement_theta_max      28.8430

_exptl_crystal_description       rod-like
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             2110
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.58251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31983
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9738
_reflns_number_gt                7201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+5.7913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9738
_refine_ls_number_parameters     733
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1679
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.5730(2) 0.48292(9) -0.07589(12) 0.1541(9) Uani 1 1 d . . . . .
C70 C 0.5000 0.5000 0.0000 0.123(4) Uani 1 2 d S . P . .
O1 O 0.25101(19) 0.37757(9) 0.17897(15) 0.0512(6) Uani 1 1 d . . . . .
H1 H 0.2363 0.3999 0.2144 0.077 Uiso 1 1 calc R U . . .
O2 O 0.1845(2) 0.44698(11) 0.28513(15) 0.0593(7) Uani 1 1 d . . . . .
H2 H 0.2296 0.4527 0.3261 0.089 Uiso 1 1 calc R U . . .
O3 O 0.32312(18) 0.45128(7) 0.41581(12) 0.0350(4) Uani 1 1 d . . . . .
H3 H 0.3602 0.4800 0.4194 0.052 Uiso 1 1 calc R U . . .
O4 O 0.59630(16) 0.44004(7) 0.41398(11) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.56553(18) 0.41667(8) 0.27772(12) 0.0245(4) Uani 1 1 d . . . . .
C1 C -0.0556(2) 0.22474(10) 0.57403(15) 0.0275(5) Uani 1 1 d . . . . .
C2 C -0.1632(2) 0.25134(11) 0.53451(16) 0.0297(6) Uani 1 1 d . . . . .
C3 C -0.1877(2) 0.22575(12) 0.45617(16) 0.0338(6) Uani 1 1 d . . . . .
C4 C -0.0955(3) 0.18331(11) 0.44714(17) 0.0347(6) Uani 1 1 d . . . . .
C5 C -0.0144(2) 0.18242(10) 0.52001(16) 0.0309(6) Uani 1 1 d . . . . .
C6 C 0.1156(3) 0.17089(10) 0.51405(18) 0.0349(6) Uani 1 1 d . . . . .
C7 C 0.2079(2) 0.20128(11) 0.56115(18) 0.0353(6) Uani 1 1 d . . . . .
C8 C 0.1690(2) 0.24221(11) 0.61275(15) 0.0320(6) Uani 1 1 d . . . . .
C9 C 0.0342(2) 0.25385(10) 0.61969(14) 0.0289(5) Uani 1 1 d . . . . .
C10 C 0.0206(3) 0.31084(11) 0.62734(15) 0.0326(6) Uani 1 1 d . . . . .
C11 C -0.0818(3) 0.33654(11) 0.58985(17) 0.0349(6) Uani 1 1 d . . . . .
C12 C -0.1757(2) 0.30636(11) 0.54208(17) 0.0344(6) Uani 1 1 d . . . . .
C13 C -0.2129(2) 0.33782(12) 0.4712(2) 0.0418(7) Uani 1 1 d . . . . .
C14 C -0.2364(2) 0.31301(14) 0.3962(2) 0.0444(8) Uani 1 1 d . . . . .
C15 C -0.2240(2) 0.25616(13) 0.38850(18) 0.0411(7) Uani 1 1 d . . . . .
C16 C -0.1700(3) 0.24489(15) 0.30825(17) 0.0473(8) Uani 1 1 d . . . . .
C17 C -0.0821(3) 0.20428(14) 0.30034(17) 0.0456(8) Uani 1 1 d . . . . .
C18 C -0.0434(3) 0.17276(11) 0.37061(18) 0.0408(7) Uani 1 1 d . . . . .
C19 C 0.0918(3) 0.16152(11) 0.3644(2) 0.0425(7) Uani 1 1 d . . . . .
C20 C 0.1687(3) 0.16028(10) 0.4342(2) 0.0409(7) Uani 1 1 d . . . . .
C21 C 0.2937(3) 0.18422(10) 0.4327(2) 0.0405(7) Uani 1 1 d . . . . .
C22 C 0.3191(2) 0.20936(11) 0.51126(19) 0.0358(6) Uani 1 1 d . . . . .
C23 C 0.3831(2) 0.25739(11) 0.51423(17) 0.0332(6) Uani 1 1 d . . . . .
C24 C 0.3429(2) 0.30045(11) 0.56520(16) 0.0324(6) Uani 1 1 d . . . . .
C25 C 0.2377(2) 0.29231(11) 0.61486(15) 0.0326(6) Uani 1 1 d . . . . .
C26 C 0.1477(3) 0.33420(11) 0.62419(15) 0.0339(6) Uani 1 1 d . . . . .
C27 C 0.1675(3) 0.38160(11) 0.58243(16) 0.0342(6) Uani 1 1 d . . . . .
C28 C 0.0611(3) 0.40853(10) 0.54349(18) 0.0380(7) Uani 1 1 d . . . . .
C29 C -0.0612(3) 0.38672(11) 0.54713(19) 0.0397(7) Uani 1 1 d . . . . .
C30 C -0.1410(3) 0.38719(12) 0.4749(2) 0.0446(8) Uani 1 1 d . . . . .
C31 C -0.0935(3) 0.40924(12) 0.4027(2) 0.0468(8) Uani 1 1 d . . . . .
C32 C -0.1185(2) 0.38345(14) 0.3247(2) 0.0496(9) Uani 1 1 d . . . . .
C33 C -0.1890(2) 0.33673(15) 0.3208(2) 0.0506(9) Uani 1 1 d . . . . .
C34 C -0.1490(3) 0.29489(15) 0.26785(19) 0.0504(9) Uani 1 1 d . . . . .
C35 C -0.0396(3) 0.30289(15) 0.22122(17) 0.0494(9) Uani 1 1 d . . . . .
C36 C 0.0519(3) 0.26081(14) 0.21270(17) 0.0473(8) Uani 1 1 d . . . . .
C37 C 0.0306(3) 0.21262(13) 0.25091(17) 0.0469(8) Uani 1 1 d . . . . .
C38 C 0.1360(3) 0.18711(12) 0.28971(19) 0.0440(8) Uani 1 1 d . . . . .
C39 C 0.2560(3) 0.21149(11) 0.28905(18) 0.0407(7) Uani 1 1 d . . . . .
C40 C 0.3340(3) 0.20899(10) 0.36126(19) 0.0377(7) Uani 1 1 d . . . . .
C41 C 0.4082(2) 0.25704(10) 0.36470(17) 0.0310(6) Uani 1 1 d . . . . .
C42 C 0.4331(2) 0.28113(10) 0.44060(17) 0.0297(6) Uani 1 1 d . . . . .
C43 C 0.4407(2) 0.33689(10) 0.44753(15) 0.0264(5) Uani 1 1 d . . . . .
C44 C 0.3684(2) 0.35150(10) 0.52367(15) 0.0279(5) Uani 1 1 d . . . . .
C45 C 0.2824(3) 0.39204(10) 0.53539(15) 0.0311(6) Uani 1 1 d . . . . .
C46 C 0.2504(3) 0.44319(11) 0.48637(17) 0.0366(6) Uani 1 1 d . . . . .
H46 H 0.2636 0.4739 0.5230 0.044 Uiso 1 1 calc R U . . .
C47 C 0.1055(3) 0.43620(10) 0.47099(19) 0.0374(7) Uani 1 1 d . . . . .
C48 C 0.0291(3) 0.43609(11) 0.4008(2) 0.0438(8) Uani 1 1 d . . . . .
C49 C 0.0567(3) 0.44236(13) 0.3081(2) 0.0514(9) Uani 1 1 d . . . . .
H49 H 0.0115 0.4743 0.2883 0.062 Uiso 1 1 calc R U . . .
C50 C -0.0118(3) 0.39349(14) 0.2704(2) 0.0468(8) Uani 1 1 d . U . . .
C51 C 0.0257(3) 0.35379(14) 0.21835(18) 0.0444(8) Uani 1 1 d . U . . .
C52 C 0.1509(3) 0.34157(14) 0.17387(18) 0.0469(8) Uani 1 1 d . . . . .
H52 H 0.1281 0.3382 0.1153 0.056 Uiso 1 1 calc R U . . .
C53 C 0.1776(3) 0.28499(13) 0.20531(16) 0.0413(7) Uani 1 1 d . . . . .
C54 C 0.2805(3) 0.26190(11) 0.24608(16) 0.0359(6) Uani 1 1 d . . . . .
C55 C 0.3911(2) 0.28757(10) 0.29230(16) 0.0304(6) Uani 1 1 d . . . . .
C56 C 0.4524(2) 0.33788(10) 0.29691(15) 0.0264(5) Uani 1 1 d . . . . .
C57 C 0.4751(2) 0.36196(10) 0.37333(15) 0.0243(5) Uani 1 1 d . . . . .
C58 C 0.5495(2) 0.41134(10) 0.36092(15) 0.0253(5) Uani 1 1 d . . . . .
C59 C 0.5142(2) 0.37112(10) 0.23172(15) 0.0282(5) Uani 1 1 d . . . . .
H59A H 0.5819 0.3515 0.2053 0.034 Uiso 1 1 calc R U . . .
H59B H 0.4520 0.3825 0.1902 0.034 Uiso 1 1 calc R U . . .
C60 C 0.6473(2) 0.45438(9) 0.24011(15) 0.0237(5) Uani 1 1 d . . . . .
C61 C 0.7060(2) 0.44221(10) 0.16670(16) 0.0299(5) Uani 1 1 d . . . . .
H61 H 0.6906 0.4094 0.1417 0.036 Uiso 1 1 calc R U . . .
C62 C 0.7871(2) 0.47844(10) 0.13043(16) 0.0317(6) Uani 1 1 d . . . . .
H62 H 0.8262 0.4692 0.0816 0.038 Uiso 1 1 calc R U . . .
C63 C 0.8119(2) 0.52825(10) 0.16502(16) 0.0300(5) Uani 1 1 d . . . . .
C64 C 0.7497(3) 0.53986(11) 0.23751(17) 0.0390(7) Uani 1 1 d . . . . .
H64 H 0.7628 0.5731 0.2618 0.047 Uiso 1 1 calc R U . . .
C65 C 0.6691(3) 0.50394(11) 0.27505(17) 0.0370(6) Uani 1 1 d . . . . .
H65 H 0.6297 0.5132 0.3237 0.044 Uiso 1 1 calc R U . . .
C66 C 0.9027(3) 0.56768(11) 0.12360(18) 0.0389(7) Uani 1 1 d . . . . .
C67 C 0.8551(4) 0.57842(15) 0.0343(2) 0.0628(10) Uani 1 1 d . . . . .
H67A H 0.8536 0.5455 0.0040 0.094 Uiso 1 1 calc R U . . .
H67B H 0.9116 0.6032 0.0085 0.094 Uiso 1 1 calc R U . . .
H67C H 0.7704 0.5932 0.0349 0.094 Uiso 1 1 calc R U . . .
C68 C 1.0359(3) 0.54421(16) 0.1224(3) 0.0711(12) Uani 1 1 d . . . . .
H68A H 1.0710 0.5430 0.1775 0.107 Uiso 1 1 calc R U . . .
H68B H 1.0892 0.5660 0.0888 0.107 Uiso 1 1 calc R U . . .
H68C H 1.0320 0.5087 0.1002 0.107 Uiso 1 1 calc R U . . .
C69 C 0.9015(4) 0.62177(13) 0.1653(3) 0.0641(11) Uani 1 1 d . . . . .
H69A H 0.8148 0.6334 0.1711 0.096 Uiso 1 1 calc R U . . .
H69B H 0.9469 0.6471 0.1326 0.096 Uiso 1 1 calc R U . . .
H69C H 0.9422 0.6191 0.2187 0.096 Uiso 1 1 calc R U . . .
O5 O 0.0947(2) 0.29431(10) 0.42164(15) 0.0451(9) Uani 0.851(8) 1 d D . P . .
H5A H 0.086(4) 0.3000(14) 0.3652(11) 0.054 Uiso 0.851(8) 1 d D U P . .
H5B H 0.144(3) 0.3224(12) 0.4433(19) 0.054 Uiso 0.851(8) 1 d D U P . .
O6 O 0.4324(2) 0.54447(8) 0.42460(12) 0.0422(5) Uani 1 1 d . . . . .
H6 H 0.4262 0.5557 0.4717 0.063 Uiso 1 1 calc R U . . .
C71 C 0.3896(3) 0.58437(12) 0.36783(19) 0.0472(7) Uani 1 1 d . . . . .
H71A H 0.3363 0.6096 0.3965 0.057 Uiso 1 1 calc R U . . .
H71B H 0.4633 0.6036 0.3482 0.057 Uiso 1 1 calc R U . . .
C72 C 0.3197(7) 0.56407(17) 0.2995(3) 0.134(3) Uani 1 1 d . . . . .
H72A H 0.3741 0.5416 0.2677 0.201 Uiso 1 1 calc R U . . .
H72B H 0.2892 0.5931 0.2660 0.201 Uiso 1 1 calc R U . . .
H72C H 0.2484 0.5437 0.3183 0.201 Uiso 1 1 calc R 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
S1 C70 1.527(2) . ?
C70 S1 1.527(2) 3_665 ?
O1 C52 1.383(3) . ?
O1 H1 0.8200 . ?
O2 C49 1.400(4) . ?
O2 H2 0.8200 . ?
O3 C46 1.405(3) . ?
O3 H3 0.8200 . ?
O4 C58 1.217(3) . ?
N2 C58 1.373(3) . ?
N2 C60 1.422(3) . ?
N2 C59 1.460(3) . ?
C1 C9 1.391(3) . ?
C1 C2 1.446(4) . ?
C1 C5 1.449(4) . ?
C2 C12 1.391(4) . ?
C2 C3 1.443(4) . ?
C3 C15 1.384(4) . ?
C3 C4 1.446(4) . ?
C4 C18 1.395(4) . ?
C4 C5 1.441(4) . ?
C5 C6 1.395(4) . ?
C6 C7 1.437(4) . ?
C6 C20 1.448(4) . ?
C7 C8 1.392(4) . ?
C7 C22 1.447(4) . ?
C8 C9 1.447(4) . ?
C8 C25 1.446(4) . ?
C9 C10 1.441(4) . ?
C10 C11 1.380(4) . ?
C10 C26 1.454(4) . ?
C11 C12 1.451(4) . ?
C11 C29 1.455(4) . ?
C12 C13 1.442(4) . ?
C13 C14 1.385(5) . ?
C13 C30 1.449(4) . ?
C14 C15 1.436(5) . ?
C14 C33 1.459(4) . ?
C15 C16 1.461(4) . ?
C16 C17 1.379(5) . ?
C16 C34 1.434(4) . ?
C17 C18 1.439(5) . ?
C17 C37 1.457(4) . ?
C18 C19 1.448(4) . ?
C19 C20 1.377(5) . ?
C19 C38 1.457(4) . ?
C20 C21 1.440(4) . ?
C21 C40 1.390(4) . ?
C21 C22 1.443(5) . ?
C22 C23 1.377(4) . ?
C23 C24 1.429(4) . ?
C23 C42 1.445(4) . ?
C24 C25 1.395(4) . ?
C24 C44 1.474(3) . ?
C25 C26 1.420(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.436(4) . ?
C27 C45 1.463(3) . ?
C28 C29 1.394(4) . ?
C28 C47 1.453(4) . ?
C29 C30 1.424(5) . ?
C30 C31 1.399(4) . ?
C31 C32 1.442(5) . ?
C31 C48 1.450(4) . ?
C32 C33 1.384(5) . ?
C32 C50 1.461(4) . ?
C33 C34 1.425(5) . ?
C34 C35 1.402(4) . ?
C35 C36 1.433(5) . ?
C35 C51 1.448(4) . ?
C36 C37 1.378(5) . ?
C36 C53 1.456(4) . ?
C37 C38 1.410(5) . ?
C38 C39 1.397(4) . ?
C39 C40 1.415(5) . ?
C39 C54 1.469(4) . ?
C40 C41 1.433(4) . ?
C41 C42 1.393(4) . ?
C41 C55 1.411(4) . ?
C42 C43 1.404(4) . ?
C43 C57 1.414(3) . ?
C43 C44 1.510(3) . ?
C44 C45 1.373(4) . ?
C45 C46 1.542(4) . ?
C46 C47 1.541(4) . ?
C46 H46 0.9800 . ?
C47 C48 1.377(5) . ?
C48 C49 1.550(5) . ?
C49 C50 1.539(5) . ?
C49 H49 0.9800 . ?
C50 C51 1.369(5) . ?
C51 C52 1.541(4) . ?
C52 C53 1.530(5) . ?
C52 H52 0.9800 . ?
C53 C54 1.378(4) . ?
C54 C55 1.509(4) . ?
C55 C56 1.416(3) . ?
C56 C57 1.396(3) . ?
C56 C59 1.505(3) . ?
C57 C58 1.478(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C65 1.382(4) . ?
C60 C61 1.388(3) . ?
C61 C62 1.384(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.391(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.390(4) . ?
C63 C66 1.536(3) . ?
C64 C65 1.385(4) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C68 1.513(4) . ?
C66 C69 1.516(4) . ?
C66 C67 1.548(5) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
O5 H5A 0.931(18) . ?
O5 H5B 0.937(18) . ?
O6 C71 1.426(4) . ?
O6 H6 0.8200 . ?
C71 C72 1.410(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 C70 S1 180.00(8) 3_665 . ?
C52 O1 H1 109.5 . . ?
C49 O2 H2 109.5 . . ?
C46 O3 H3 109.5 . . ?
C58 N2 C60 125.2(2) . . ?
C58 N2 C59 112.13(19) . . ?
C60 N2 C59 121.13(19) . . ?
C9 C1 C2 120.3(2) . . ?
C9 C1 C5 120.0(2) . . ?
C2 C1 C5 107.9(2) . . ?
C12 C2 C3 120.2(2) . . ?
C12 C2 C1 119.4(2) . . ?
C3 C2 C1 107.9(2) . . ?
C15 C3 C2 119.8(3) . . ?
C15 C3 C4 119.7(3) . . ?
C2 C3 C4 108.1(2) . . ?
C18 C4 C5 119.7(3) . . ?
C18 C4 C3 120.3(3) . . ?
C5 C4 C3 108.0(2) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 C1 119.8(2) . . ?
C4 C5 C1 108.0(2) . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 C20 119.6(3) . . ?
C7 C6 C20 107.9(2) . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 C22 119.0(2) . . ?
C6 C7 C22 108.3(3) . . ?
C7 C8 C9 119.6(2) . . ?
C7 C8 C25 120.2(2) . . ?
C9 C8 C25 107.9(2) . . ?
C1 C9 C10 119.9(2) . . ?
C1 C9 C8 120.0(2) . . ?
C10 C9 C8 107.8(2) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 C26 119.8(2) . . ?
C9 C10 C26 107.7(2) . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 C29 119.5(2) . . ?
C12 C11 C29 107.5(3) . . ?
C2 C12 C13 119.7(3) . . ?
C2 C12 C11 120.0(2) . . ?
C13 C12 C11 108.0(2) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 C30 120.1(3) . . ?
C12 C13 C30 107.6(3) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 C33 120.0(3) . . ?
C15 C14 C33 107.3(3) . . ?
C3 C15 C14 120.0(3) . . ?
C3 C15 C16 119.9(3) . . ?
C14 C15 C16 107.9(3) . . ?
C17 C16 C34 119.5(3) . . ?
C17 C16 C15 119.9(3) . . ?
C34 C16 C15 107.9(3) . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 C37 119.7(3) . . ?
C18 C17 C37 107.4(3) . . ?
C4 C18 C17 119.7(3) . . ?
C4 C18 C19 120.1(3) . . ?
C17 C18 C19 108.0(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 C38 120.4(3) . . ?
C18 C19 C38 107.6(3) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 C6 120.4(3) . . ?
C21 C20 C6 107.9(3) . . ?
C40 C21 C20 119.6(3) . . ?
C40 C21 C22 119.4(3) . . ?
C20 C21 C22 108.3(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 C7 119.9(3) . . ?
C21 C22 C7 107.5(2) . . ?
C22 C23 C24 122.1(2) . . ?
C22 C23 C42 121.0(3) . . ?
C24 C23 C42 106.6(2) . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 C44 123.1(3) . . ?
C23 C24 C44 109.3(2) . . ?
C24 C25 C26 119.2(2) . . ?
C24 C25 C8 120.7(3) . . ?
C26 C25 C8 108.3(2) . . ?
C27 C26 C25 118.3(2) . . ?
C27 C26 C10 120.6(3) . . ?
C25 C26 C10 108.3(2) . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 C45 122.9(3) . . ?
C28 C27 C45 108.9(2) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 C47 122.1(3) . . ?
C27 C28 C47 108.9(2) . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 C11 120.3(3) . . ?
C30 C29 C11 108.1(3) . . ?
C31 C30 C29 118.9(3) . . ?
C31 C30 C13 119.7(3) . . ?
C29 C30 C13 108.8(3) . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 C48 122.1(3) . . ?
C32 C31 C48 109.4(3) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 C50 122.1(4) . . ?
C31 C32 C50 109.2(3) . . ?
C32 C33 C34 119.1(3) . . ?
C32 C33 C14 119.8(3) . . ?
C34 C33 C14 108.5(3) . . ?
C35 C34 C33 118.4(3) . . ?
C35 C34 C16 120.6(3) . . ?
C33 C34 C16 108.4(3) . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 C51 122.3(4) . . ?
C36 C35 C51 109.2(3) . . ?
C37 C36 C35 119.1(3) . . ?
C37 C36 C53 123.9(3) . . ?
C35 C36 C53 107.9(3) . . ?
C36 C37 C38 117.8(3) . . ?
C36 C37 C17 121.0(3) . . ?
C38 C37 C17 108.8(3) . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 C19 120.1(3) . . ?
C37 C38 C19 108.2(3) . . ?
C38 C39 C40 118.4(3) . . ?
C38 C39 C54 123.1(3) . . ?
C40 C39 C54 109.2(2) . . ?
C21 C40 C39 122.2(3) . . ?
C21 C40 C41 121.1(3) . . ?
C39 C40 C41 107.2(2) . . ?
C42 C41 C55 121.4(2) . . ?
C42 C41 C40 119.3(2) . . ?
C55 C41 C40 111.4(3) . . ?
C41 C42 C43 120.8(2) . . ?
C41 C42 C23 119.4(2) . . ?
C43 C42 C23 111.3(2) . . ?
C42 C43 C57 112.9(2) . . ?
C42 C43 C44 106.2(2) . . ?
C57 C43 C44 137.2(2) . . ?
C45 C44 C24 116.9(2) . . ?
C45 C44 C43 129.4(2) . . ?
C24 C44 C43 105.3(2) . . ?
C44 C45 C27 119.3(2) . . ?
C44 C45 C46 132.7(2) . . ?
C27 C45 C46 104.3(2) . . ?
O3 C46 C47 115.7(2) . . ?
O3 C46 C45 115.2(2) . . ?
C47 C46 C45 101.0(2) . . ?
O3 C46 H46 108.2 . . ?
C47 C46 H46 108.2 . . ?
C45 C46 H46 108.2 . . ?
C48 C47 C28 118.8(3) . . ?
C48 C47 C46 133.2(3) . . ?
C28 C47 C46 104.7(3) . . ?
C47 C48 C31 118.7(3) . . ?
C47 C48 C49 133.5(3) . . ?
C31 C48 C49 104.6(3) . . ?
O2 C49 C50 113.5(3) . . ?
O2 C49 C48 117.9(3) . . ?
C50 C49 C48 102.2(2) . . ?
O2 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C48 C49 H49 107.6 . . ?
C51 C50 C32 118.8(3) . . ?
C51 C50 C49 133.4(3) . . ?
C32 C50 C49 104.6(3) . . ?
C50 C51 C35 118.6(3) . . ?
C50 C51 C52 133.9(3) . . ?
C35 C51 C52 104.3(3) . . ?
O1 C52 C53 116.9(3) . . ?
O1 C52 C51 119.5(3) . . ?
C53 C52 C51 100.3(2) . . ?
O1 C52 H52 106.4 . . ?
C53 C52 H52 106.4 . . ?
C51 C52 H52 106.4 . . ?
C54 C53 C36 118.8(3) . . ?
C54 C53 C52 133.2(2) . . ?
C36 C53 C52 104.8(3) . . ?
C53 C54 C39 116.6(2) . . ?
C53 C54 C55 129.9(3) . . ?
C39 C54 C55 105.7(3) . . ?
C41 C55 C56 113.0(2) . . ?
C41 C55 C54 105.3(2) . . ?
C56 C55 C54 138.3(3) . . ?
C57 C56 C55 120.0(2) . . ?
C57 C56 C59 108.7(2) . . ?
C55 C56 C59 131.1(2) . . ?
C56 C57 C43 121.7(2) . . ?
C56 C57 C58 108.6(2) . . ?
C43 C57 C58 129.3(2) . . ?
O4 C58 N2 125.8(2) . . ?
O4 C58 C57 127.0(2) . . ?
N2 C58 C57 107.0(2) . . ?
N2 C59 C56 103.34(19) . . ?
N2 C59 H59A 111.1 . . ?
C56 C59 H59A 111.1 . . ?
N2 C59 H59B 111.1 . . ?
C56 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
C65 C60 C61 118.6(2) . . ?
C65 C60 N2 121.0(2) . . ?
C61 C60 N2 120.4(2) . . ?
C62 C61 C60 120.6(2) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 121.8(2) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 116.4(2) . . ?
C64 C63 C66 122.9(2) . . ?
C62 C63 C66 120.7(2) . . ?
C65 C64 C63 122.6(2) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C60 C65 C64 120.0(2) . . ?
C60 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C68 C66 C69 111.7(3) . . ?
C68 C66 C63 109.5(2) . . ?
C69 C66 C63 111.6(2) . . ?
C68 C66 C67 109.4(3) . . ?
C69 C66 C67 105.0(3) . . ?
C63 C66 C67 109.5(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H5A O5 H5B 107(2) . . ?
C71 O6 H6 109.5 . . ?
C72 C71 O6 114.0(3) . . ?
C72 C71 H71A 108.8 . . ?
O6 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
O6 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_refine_diff_density_max         0.818
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.063



