# Electronic Supplementary Material (ESI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_s2842lm
_database_code_depnum_ccdc_archive 'CCDC 2242092'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University Stuttgart
Germany
;
_audit_update_record             
;
2023-02-15 deposited with the CCDC.	2023-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'compound 12O-AzNO2-PhO12'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H59 N O4'
_chemical_formula_sum            'C40 H59 N O4'
_chemical_formula_weight         617.88

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'

_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                   4.0571(2)
_cell_length_b                   32.9255(13)
_cell_length_c                   42.2251(16)
_cell_angle_alpha                110.788(2)
_cell_angle_beta                 91.124(2)
_cell_angle_gamma                91.507(2)
_cell_volume                     5269.0(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    15087
_cell_measurement_theta_min      1.238
_cell_measurement_theta_max      28.429

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107148
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.238
_diffrn_reflns_theta_max         28.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             26370
_reflns_number_gt                15087
_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       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_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)+(0.0576P)²+8.6171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26370
_refine_ls_number_parameters     1222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2094
_refine_ls_wR_factor_gt          0.1921
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
O1A O 0.2723(5) -0.13065(6) 0.34156(5) 0.0253(5) Uani 1 1 d . . . . .
N1A N 1.0689(6) 0.06733(7) 0.40847(6) 0.0192(5) Uani 1 1 d . . . . .
C1A C 0.3975(7) -0.09190(9) 0.36327(7) 0.0194(6) Uani 1 1 d . . . . .
O2A O 1.1163(5) 0.20722(6) 0.57041(5) 0.0249(5) Uani 1 1 d . . . . .
C2A C 0.5576(7) -0.06229(9) 0.35179(7) 0.0211(6) Uani 1 1 d . . . . .
H2A H 0.5669 -0.0707 0.3279 0.025 Uiso 1 1 calc R U . . .
O3A O 1.2171(6) 0.10113(7) 0.42708(5) 0.0312(5) Uani 1 1 d . . . . .
C3A C 0.7069(7) -0.02195(9) 0.37026(7) 0.0186(6) Uani 1 1 d . . . . .
H3A H 0.8077 -0.0074 0.3569 0.022 Uiso 1 1 calc R U . . .
O4A O 1.0902(6) 0.05481(7) 0.37723(5) 0.0325(5) Uani 1 1 d . . . . .
C4A C 0.7320(6) 0.00042(9) 0.40498(6) 0.0162(5) Uani 1 1 d . . . . .
C5A C 0.6010(6) -0.01456(9) 0.43112(7) 0.0184(6) Uani 1 1 d . . . . .
C6A C 0.4287(7) -0.05344(9) 0.42650(7) 0.0213(6) Uani 1 1 d . . . . .
H6A H 0.3611 -0.0570 0.4468 0.026 Uiso 1 1 calc R U . . .
C7A C 0.3402(7) -0.08764(9) 0.39720(7) 0.0208(6) Uani 1 1 d . . . . .
H7A H 0.2255 -0.1115 0.4002 0.025 Uiso 1 1 calc R U . . .
C8A C 0.8808(6) 0.04232(9) 0.42312(7) 0.0173(5) Uani 1 1 d . . . . .
C9A C 0.8375(7) 0.05355(9) 0.45853(7) 0.0192(6) Uani 1 1 d . . . . .
C10A C 0.6731(7) 0.01821(9) 0.46258(7) 0.0219(6) Uani 1 1 d . . . . .
H10A H 0.6172 0.0165 0.4838 0.026 Uiso 1 1 calc R U . . .
C11A C 0.9226(7) 0.09381(9) 0.48717(7) 0.0191(6) Uani 1 1 d . . . . .
C12A C 0.8275(7) 0.13443(9) 0.48770(7) 0.0233(6) Uani 1 1 d . . . . .
H12A H 0.7180 0.1368 0.4684 0.028 Uiso 1 1 calc R U . . .
C13A C 0.8901(7) 0.17102(10) 0.51579(7) 0.0239(6) Uani 1 1 d . . . . .
H13A H 0.8205 0.1984 0.5158 0.029 Uiso 1 1 calc R U . . .
C14A C 1.0560(7) 0.16846(9) 0.54445(7) 0.0207(6) Uani 1 1 d . . . . .
C15A C 1.1485(7) 0.12849(9) 0.54459(7) 0.0208(6) Uani 1 1 d . . . . .
H15A H 1.2592 0.1262 0.5639 0.025 Uiso 1 1 calc R U . . .
C16A C 1.0777(7) 0.09142(9) 0.51608(7) 0.0210(6) Uani 1 1 d . . . . .
H16A H 1.1370 0.0639 0.5164 0.025 Uiso 1 1 calc R U . . .
C17A C 0.2519(7) -0.13807(9) 0.30576(7) 0.0208(6) Uani 1 1 d . . . . .
H17A H 0.4749 -0.1362 0.2971 0.025 Uiso 1 1 calc R U . . .
H17B H 0.1154 -0.1159 0.3015 0.025 Uiso 1 1 calc R U . . .
C18A C 0.0970(7) -0.18297(9) 0.28812(7) 0.0208(6) Uani 1 1 d . . . . .
H18A H -0.1116 -0.1858 0.2991 0.025 Uiso 1 1 calc R U . . .
H18B H 0.2477 -0.2051 0.2902 0.025 Uiso 1 1 calc R U . . .
C19A C 0.0276(7) -0.19073(9) 0.25077(7) 0.0211(6) Uani 1 1 d . . . . .
H19A H 0.2359 -0.1863 0.2404 0.025 Uiso 1 1 calc R U . . .
H19B H -0.1277 -0.1689 0.2490 0.025 Uiso 1 1 calc R U . . .
C20A C -0.1174(7) -0.23598(9) 0.23058(7) 0.0203(6) Uani 1 1 d . . . . .
H20A H 0.0424 -0.2579 0.2311 0.024 Uiso 1 1 calc R U . . .
H20B H -0.3207 -0.2411 0.2414 0.024 Uiso 1 1 calc R U . . .
C21A C -0.1988(7) -0.24167(9) 0.19391(7) 0.0216(6) Uani 1 1 d . . . . .
H21A H 0.0042 -0.2357 0.1834 0.026 Uiso 1 1 calc R U . . .
H21B H -0.3605 -0.2198 0.1935 0.026 Uiso 1 1 calc R U . . .
C22A C -0.3391(7) -0.28671(9) 0.17253(7) 0.0213(6) Uani 1 1 d . . . . .
H22A H -0.1762 -0.3086 0.1725 0.026 Uiso 1 1 calc R U . . .
H22B H -0.5407 -0.2929 0.1831 0.026 Uiso 1 1 calc R U . . .
C23A C -0.4235(7) -0.29158(9) 0.13609(7) 0.0213(6) Uani 1 1 d . . . . .
H23A H -0.2239 -0.2844 0.1257 0.026 Uiso 1 1 calc R U . . .
H23B H -0.5926 -0.2705 0.1360 0.026 Uiso 1 1 calc R U . . .
C24A C -0.5520(7) -0.33713(9) 0.11456(7) 0.0226(6) Uani 1 1 d . . . . .
H24A H -0.3825 -0.3582 0.1147 0.027 Uiso 1 1 calc R U . . .
H24B H -0.7508 -0.3442 0.1251 0.027 Uiso 1 1 calc R U . . .
C25A C -0.6390(7) -0.34275(9) 0.07803(7) 0.0225(6) Uani 1 1 d . . . . .
H25A H -0.4400 -0.3359 0.0674 0.027 Uiso 1 1 calc R U . . .
H25B H -0.8077 -0.3217 0.0778 0.027 Uiso 1 1 calc R U . . .
C26A C -0.7695(7) -0.38840(10) 0.05692(7) 0.0242(6) Uani 1 1 d . . . . .
H26A H -0.6002 -0.4095 0.0570 0.029 Uiso 1 1 calc R U . . .
H26B H -0.9676 -0.3953 0.0677 0.029 Uiso 1 1 calc R U . . .
C27A C -0.8587(8) -0.39422(10) 0.02044(7) 0.0294(7) Uani 1 1 d . . . . .
H27A H -0.6606 -0.3875 0.0096 0.035 Uiso 1 1 calc R U . . .
H27B H -1.0279 -0.3732 0.0202 0.035 Uiso 1 1 calc R U . . .
C28A C -0.9897(9) -0.44004(12) -0.00029(9) 0.0462(10) Uani 1 1 d . . . . .
H28A H -0.8202 -0.4610 -0.0010 0.069 Uiso 1 1 calc R U . . .
H28B H -1.0462 -0.4418 -0.0234 0.069 Uiso 1 1 calc R U . . .
H28C H -1.1870 -0.4468 0.0102 0.069 Uiso 1 1 calc R U . . .
C29A C 1.2890(7) 0.20615(10) 0.60005(7) 0.0232(6) Uani 1 1 d . . . . .
H29A H 1.4986 0.1910 0.5938 0.028 Uiso 1 1 calc R U . . .
H29B H 1.1529 0.1905 0.6116 0.028 Uiso 1 1 calc R U . . .
C30A C 1.3567(7) 0.25255(9) 0.62307(7) 0.0227(6) Uani 1 1 d . . . . .
H30A H 1.1489 0.2684 0.6261 0.027 Uiso 1 1 calc R U . . .
H30B H 1.5145 0.2666 0.6122 0.027 Uiso 1 1 calc R U . . .
C31A C 1.4979(7) 0.25609(9) 0.65776(7) 0.0230(6) Uani 1 1 d . . . . .
H31A H 1.3350 0.2434 0.6691 0.028 Uiso 1 1 calc R U . . .
H31B H 1.6992 0.2389 0.6547 0.028 Uiso 1 1 calc R U . . .
C32A C 1.5832(7) 0.30283(9) 0.68045(7) 0.0232(6) Uani 1 1 d . . . . .
H32A H 1.3833 0.3201 0.6828 0.028 Uiso 1 1 calc R U . . .
H32B H 1.7510 0.3151 0.6693 0.028 Uiso 1 1 calc R U . . .
C33A C 1.7144(7) 0.30755(10) 0.71570(7) 0.0238(6) Uani 1 1 d . . . . .
H33A H 1.5458 0.2956 0.7270 0.029 Uiso 1 1 calc R U . . .
H33B H 1.9132 0.2900 0.7134 0.029 Uiso 1 1 calc R U . . .
C34A C 1.8023(7) 0.35439(9) 0.73811(7) 0.0225(6) Uani 1 1 d . . . . .
H34A H 1.6044 0.3720 0.7402 0.027 Uiso 1 1 calc R U . . .
H34B H 1.9733 0.3663 0.7271 0.027 Uiso 1 1 calc R U . . .
C35A C 1.9291(7) 0.35860(9) 0.77341(7) 0.0223(6) Uani 1 1 d . . . . .
H35A H 1.7577 0.3466 0.7844 0.027 Uiso 1 1 calc R U . . .
H35B H 2.1263 0.3408 0.7712 0.027 Uiso 1 1 calc R U . . .
C36A C 2.0189(7) 0.40514(9) 0.79626(7) 0.0220(6) Uani 1 1 d . . . . .
H36A H 1.8221 0.4230 0.7986 0.026 Uiso 1 1 calc R U . . .
H36B H 2.1911 0.4172 0.7854 0.026 Uiso 1 1 calc R U . . .
C37A C 2.1444(7) 0.40856(9) 0.83142(7) 0.0214(6) Uani 1 1 d . . . . .
H37A H 1.9716 0.3965 0.8422 0.026 Uiso 1 1 calc R U . . .
H37B H 2.3402 0.3905 0.8290 0.026 Uiso 1 1 calc R U . . .
C38A C 2.2371(7) 0.45478(9) 0.85468(7) 0.0221(6) Uani 1 1 d . . . . .
H38A H 2.4116 0.4668 0.8441 0.027 Uiso 1 1 calc R U . . .
H38B H 2.0420 0.4730 0.8570 0.027 Uiso 1 1 calc R U . . .
C39A C 2.3591(8) 0.45764(10) 0.88974(7) 0.0250(6) Uani 1 1 d . . . . .
H39A H 2.5502 0.4388 0.8873 0.030 Uiso 1 1 calc R U . . .
H39B H 2.1821 0.4464 0.9005 0.030 Uiso 1 1 calc R U . . .
C40A C 2.4607(8) 0.50365(11) 0.91282(8) 0.0351(8) Uani 1 1 d . . . . .
H40A H 2.6379 0.5150 0.9025 0.053 Uiso 1 1 calc R U . . .
H40B H 2.5391 0.5033 0.9348 0.053 Uiso 1 1 calc R U . . .
H40C H 2.2707 0.5223 0.9160 0.053 Uiso 1 1 calc R U . . .
O1B O 0.3476(5) -0.11877(6) 0.01953(4) 0.0194(4) Uani 1 1 d . . . . .
N1B N 1.1605(5) 0.07857(7) 0.08145(5) 0.0165(5) Uani 1 1 d . . . . .
C1B C 0.4767(6) -0.07996(8) 0.04044(6) 0.0162(5) Uani 1 1 d . . . . .
O2B O 1.2376(5) 0.21882(6) 0.24464(5) 0.0217(4) Uani 1 1 d . . . . .
C2B C 0.6228(6) -0.05053(8) 0.02773(6) 0.0159(5) Uani 1 1 d . . . . .
H2B H 0.6165 -0.0591 0.0037 0.019 Uiso 1 1 calc R U . . .
O3B O 1.3295(5) 0.11016(6) 0.09909(5) 0.0210(4) Uani 1 1 d . . . . .
C3B C 0.7774(6) -0.01018(8) 0.04517(6) 0.0157(5) Uani 1 1 d . . . . .
H3B H 0.8644 0.0044 0.0312 0.019 Uiso 1 1 calc R U . . .
O4B O 1.1436(5) 0.06734(7) 0.05004(5) 0.0262(5) Uani 1 1 d . . . . .
C4B C 0.8242(6) 0.01209(8) 0.07979(6) 0.0127(5) Uani 1 1 d . . . . .
C5B C 0.7110(6) -0.00260(8) 0.10663(6) 0.0136(5) Uani 1 1 d . . . . .
C6B C 0.5388(6) -0.04149(8) 0.10305(6) 0.0151(5) Uani 1 1 d . . . . .
H6B H 0.4825 -0.0448 0.1237 0.018 Uiso 1 1 calc R U . . .
C7B C 0.4393(7) -0.07534(8) 0.07453(6) 0.0165(5) Uani 1 1 d . . . . .
H7B H 0.3296 -0.0990 0.0782 0.020 Uiso 1 1 calc R U . . .
C8B C 0.9786(6) 0.05366(8) 0.09708(6) 0.0139(5) Uani 1 1 d . . . . .
C9B C 0.9580(6) 0.06484(8) 0.13273(6) 0.0135(5) Uani 1 1 d . . . . .
C10B C 0.7996(6) 0.02985(8) 0.13769(6) 0.0161(5) Uani 1 1 d . . . . .
H10B H 0.7570 0.0281 0.1592 0.019 Uiso 1 1 calc R U . . .
C11B C 1.0493(6) 0.10519(8) 0.16112(6) 0.0138(5) Uani 1 1 d . . . . .
C12B C 0.9558(6) 0.14577(8) 0.16135(6) 0.0169(5) Uani 1 1 d . . . . .
H12B H 0.8484 0.1481 0.1419 0.020 Uiso 1 1 calc R U . . .
C13B C 1.0190(7) 0.18272(9) 0.18982(7) 0.0181(5) Uani 1 1 d . . . . .
H13B H 0.9498 0.2101 0.1899 0.022 Uiso 1 1 calc R U . . .
C14B C 1.1831(6) 0.18002(8) 0.21826(6) 0.0147(5) Uani 1 1 d . . . . .
C15B C 1.2728(6) 0.13991(8) 0.21874(6) 0.0161(5) Uani 1 1 d . . . . .
H15B H 1.3797 0.1376 0.2382 0.019 Uiso 1 1 calc R U . . .
C16B C 1.2035(6) 0.10310(8) 0.19019(6) 0.0150(5) Uani 1 1 d . . . . .
H16B H 1.2634 0.0756 0.1906 0.018 Uiso 1 1 calc R U . . .
C17B C 0.3260(7) -0.12789(8) -0.01628(6) 0.0165(5) Uani 1 1 d . . . . .
H17C H 0.5484 -0.1264 -0.0251 0.020 Uiso 1 1 calc R U . . .
H17D H 0.1878 -0.1064 -0.0212 0.020 Uiso 1 1 calc R U . . .
C18B C 0.1726(7) -0.17321(9) -0.03273(6) 0.0173(5) Uani 1 1 d . . . . .
H18C H -0.0352 -0.1755 -0.0215 0.021 Uiso 1 1 calc R U . . .
H18D H 0.3248 -0.1947 -0.0298 0.021 Uiso 1 1 calc R U . . .
C19B C 0.1012(7) -0.18321(8) -0.07041(6) 0.0170(5) Uani 1 1 d . . . . .
H19C H -0.0544 -0.1618 -0.0729 0.020 Uiso 1 1 calc R U . . .
H19D H 0.3089 -0.1795 -0.0811 0.020 Uiso 1 1 calc R U . . .
C20B C -0.0440(7) -0.22880(8) -0.08922(6) 0.0167(5) Uani 1 1 d . . . . .
H20C H 0.1154 -0.2504 -0.0878 0.020 Uiso 1 1 calc R U . . .
H20D H -0.2476 -0.2331 -0.0781 0.020 Uiso 1 1 calc R U . . .
C21B C -0.1244(7) -0.23653(8) -0.12624(6) 0.0170(5) Uani 1 1 d . . . . .
H21C H 0.0801 -0.2319 -0.1371 0.020 Uiso 1 1 calc R U . . .
H21D H -0.2821 -0.2146 -0.1274 0.020 Uiso 1 1 calc R U . . .
C22B C -0.2710(6) -0.28167(9) -0.14636(6) 0.0170(5) Uani 1 1 d . . . . .
H22C H -0.4748 -0.2866 -0.1355 0.020 Uiso 1 1 calc R U . . .
H22D H -0.1124 -0.3037 -0.1457 0.020 Uiso 1 1 calc R U . . .
C23B C -0.3523(7) -0.28785(8) -0.18324(6) 0.0172(5) Uani 1 1 d . . . . .
H23C H -0.5111 -0.2658 -0.1838 0.021 Uiso 1 1 calc R U . . .
H23D H -0.1483 -0.2825 -0.1939 0.021 Uiso 1 1 calc R U . . .
C24B C -0.4969(7) -0.33263(9) -0.20428(7) 0.0186(5) Uani 1 1 d . . . . .
H24C H -0.6991 -0.3383 -0.1936 0.022 Uiso 1 1 calc R U . . .
H24D H -0.3364 -0.3548 -0.2044 0.022 Uiso 1 1 calc R U . . .
C25B C -0.5813(7) -0.33721(9) -0.24066(6) 0.0194(6) Uani 1 1 d . . . . .
H25C H -0.7459 -0.3155 -0.2405 0.023 Uiso 1 1 calc R U . . .
H25D H -0.3801 -0.3305 -0.2510 0.023 Uiso 1 1 calc R U . . .
C26B C -0.7172(7) -0.38199(9) -0.26267(7) 0.0242(6) Uani 1 1 d . . . . .
H26C H -0.9166 -0.3890 -0.2522 0.029 Uiso 1 1 calc R U . . .
H26D H -0.5511 -0.4038 -0.2633 0.029 Uiso 1 1 calc R U . . .
C27B C -0.8053(8) -0.38544(11) -0.29875(7) 0.0314(7) Uani 1 1 d . . . . .
H27C H -0.6065 -0.3780 -0.3091 0.038 Uiso 1 1 calc R U . . .
H27D H -0.9735 -0.3639 -0.2981 0.038 Uiso 1 1 calc R U . . .
C28B C -0.9375(9) -0.43055(13) -0.32097(9) 0.0468(10) Uani 1 1 d . . . . .
H28D H -0.7658 -0.4517 -0.3233 0.070 Uiso 1 1 calc R U . . .
H28E H -1.0015 -0.4304 -0.3434 0.070 Uiso 1 1 calc R U . . .
H28F H -1.1302 -0.4386 -0.3105 0.070 Uiso 1 1 calc R U . . .
C29B C 1.4059(7) 0.21791(9) 0.27440(6) 0.0189(6) Uani 1 1 d . . . . .
H29C H 1.6186 0.2034 0.2684 0.023 Uiso 1 1 calc R U . . .
H29D H 1.2704 0.2016 0.2855 0.023 Uiso 1 1 calc R U . . .
C30B C 1.4649(7) 0.26446(9) 0.29802(7) 0.0214(6) Uani 1 1 d . . . . .
H30C H 1.2547 0.2798 0.3008 0.026 Uiso 1 1 calc R U . . .
H30D H 1.6228 0.2792 0.2877 0.026 Uiso 1 1 calc R U . . .
C31B C 1.5999(7) 0.26771(9) 0.33266(7) 0.0210(6) Uani 1 1 d . . . . .
H31C H 1.8033 0.2510 0.3298 0.025 Uiso 1 1 calc R U . . .
H31D H 1.4363 0.2544 0.3435 0.025 Uiso 1 1 calc R U . . .
C32B C 1.6779(7) 0.31455(9) 0.35590(7) 0.0203(6) Uani 1 1 d . . . . .
H32C H 1.8460 0.3274 0.3452 0.024 Uiso 1 1 calc R U . . .
H32D H 1.4758 0.3314 0.3580 0.024 Uiso 1 1 calc R U . . .
C33B C 1.8035(7) 0.31909(9) 0.39111(6) 0.0193(6) Uani 1 1 d . . . . .
H33C H 2.0055 0.3022 0.3891 0.023 Uiso 1 1 calc R U . . .
H33D H 1.6353 0.3063 0.4018 0.023 Uiso 1 1 calc R U . . .
C34B C 1.8814(7) 0.36605(9) 0.41411(7) 0.0210(6) Uani 1 1 d . . . . .
H34C H 2.0512 0.3788 0.4035 0.025 Uiso 1 1 calc R U . . .
H34D H 1.6800 0.3830 0.4160 0.025 Uiso 1 1 calc R U . . .
C35B C 2.0039(7) 0.37042(9) 0.44939(7) 0.0203(6) Uani 1 1 d . . . . .
H35C H 2.2045 0.3533 0.4474 0.024 Uiso 1 1 calc R U . . .
H35D H 1.8336 0.3577 0.4599 0.024 Uiso 1 1 calc R U . . .
C36B C 2.0843(7) 0.41716(9) 0.47282(7) 0.0217(6) Uani 1 1 d . . . . .
H36C H 2.2573 0.4298 0.4625 0.026 Uiso 1 1 calc R U . . .
H36D H 1.8848 0.4344 0.4746 0.026 Uiso 1 1 calc R U . . .
C37B C 2.2021(7) 0.42102(9) 0.50821(7) 0.0217(6) Uani 1 1 d . . . . .
H37C H 2.0271 0.4088 0.5186 0.026 Uiso 1 1 calc R U . . .
H37D H 2.3987 0.4032 0.5063 0.026 Uiso 1 1 calc R U . . .
C38B C 2.2892(7) 0.46725(9) 0.53162(7) 0.0224(6) Uani 1 1 d . . . . .
H38C H 2.4672 0.4793 0.5215 0.027 Uiso 1 1 calc R U . . .
H38D H 2.0939 0.4852 0.5333 0.027 Uiso 1 1 calc R U . . .
C39B C 2.4011(8) 0.47054(10) 0.56698(7) 0.0276(7) Uani 1 1 d . . . . .
H39C H 2.2210 0.4591 0.5773 0.033 Uiso 1 1 calc R U . . .
H39D H 2.5928 0.4519 0.5652 0.033 Uiso 1 1 calc R U . . .
C40B C 2.4965(8) 0.51641(11) 0.59026(8) 0.0366(8) Uani 1 1 d . . . . .
H40D H 2.6724 0.5283 0.5801 0.055 Uiso 1 1 calc R U . . .
H40E H 2.5748 0.5160 0.6122 0.055 Uiso 1 1 calc R U . . .
H40F H 2.3040 0.5347 0.5935 0.055 Uiso 1 1 calc R U . . .
O1C O 0.1489(5) -0.14349(6) 0.66571(4) 0.0200(4) Uani 1 1 d . . . . .
N1C N 0.9499(5) 0.05404(7) 0.73209(5) 0.0156(4) Uani 1 1 d . . . . .
C1C C 0.2747(6) -0.10490(8) 0.68765(6) 0.0151(5) Uani 1 1 d . . . . .
O2C O 1.0110(5) 0.19533(6) 0.89259(4) 0.0203(4) Uani 1 1 d . . . . .
C2C C 0.4351(6) -0.07530(8) 0.67603(6) 0.0168(5) Uani 1 1 d . . . . .
H2C H 0.4437 -0.0839 0.6521 0.020 Uiso 1 1 calc R U . . .
O3C O 1.0991(5) 0.08753(6) 0.75049(5) 0.0246(5) Uani 1 1 d . . . . .
C3C C 0.5846(6) -0.03511(9) 0.69421(6) 0.0157(5) Uani 1 1 d . . . . .
H3C H 0.6846 -0.0207 0.6807 0.019 Uiso 1 1 calc R U . . .
O4C O 0.9668(6) 0.04146(7) 0.70088(5) 0.0303(5) Uani 1 1 d . . . . .
C4C C 0.6114(6) -0.01248(8) 0.72905(6) 0.0135(5) Uani 1 1 d . . . . .
C5C C 0.4821(6) -0.02741(8) 0.75517(6) 0.0134(5) Uani 1 1 d . . . . .
C6C C 0.3078(6) -0.06633(8) 0.75064(6) 0.0154(5) Uani 1 1 d . . . . .
H6C H 0.2389 -0.0698 0.7710 0.018 Uiso 1 1 calc R U . . .
C7C C 0.2200(7) -0.10057(8) 0.72131(7) 0.0171(5) Uani 1 1 d . . . . .
H7C H 0.1070 -0.1245 0.7244 0.021 Uiso 1 1 calc R U . . .
C8C C 0.7596(6) 0.02922(8) 0.74700(6) 0.0140(5) Uani 1 1 d . . . . .
C9C C 0.7188(6) 0.04048(8) 0.78233(6) 0.0139(5) Uani 1 1 d . . . . .
C10C C 0.5553(6) 0.00532(8) 0.78661(6) 0.0157(5) Uani 1 1 d . . . . .
H10C H 0.5005 0.0037 0.8079 0.019 Uiso 1 1 calc R U . . .
C11C C 0.8054(6) 0.08103(8) 0.81083(6) 0.0140(5) Uani 1 1 d . . . . .
C12C C 0.7102(6) 0.12163(8) 0.81085(6) 0.0171(5) Uani 1 1 d . . . . .
H12C H 0.5989 0.1236 0.7915 0.021 Uiso 1 1 calc R U . . .
C13C C 0.7770(6) 0.15868(9) 0.83878(7) 0.0179(5) Uani 1 1 d . . . . .
H13C H 0.7062 0.1859 0.8388 0.021 Uiso 1 1 calc R U . . .
C14C C 0.9469(6) 0.15644(8) 0.86698(6) 0.0147(5) Uani 1 1 d . . . . .
C15C C 1.0379(6) 0.11654(8) 0.86771(6) 0.0160(5) Uani 1 1 d . . . . .
H15C H 1.1509 0.1146 0.8870 0.019 Uiso 1 1 calc R U . . .
C16C C 0.9610(6) 0.07929(8) 0.83971(6) 0.0152(5) Uani 1 1 d . . . . .
H16C H 1.0173 0.0518 0.8405 0.018 Uiso 1 1 calc R U . . .
C17C C 0.1308(7) -0.15090(9) 0.63001(6) 0.0181(5) Uani 1 1 d . . . . .
H17E H 0.3544 -0.1489 0.6216 0.022 Uiso 1 1 calc R U . . .
H17F H -0.0055 -0.1288 0.6257 0.022 Uiso 1 1 calc R U . . .
C18C C -0.0230(7) -0.19599(9) 0.61204(7) 0.0191(6) Uani 1 1 d . . . . .
H18E H -0.2324 -0.1990 0.6228 0.023 Uiso 1 1 calc R U . . .
H18F H 0.1279 -0.2181 0.6142 0.023 Uiso 1 1 calc R U . . .
C19C C -0.0897(7) -0.20370(8) 0.57477(6) 0.0181(5) Uani 1 1 d . . . . .
H19E H 0.1194 -0.1990 0.5647 0.022 Uiso 1 1 calc R U . . .
H19F H -0.2453 -0.1819 0.5730 0.022 Uiso 1 1 calc R U . . .
C20C C -0.2320(7) -0.24887(9) 0.55426(7) 0.0189(6) Uani 1 1 d . . . . .
H20E H -0.0718 -0.2708 0.5548 0.023 Uiso 1 1 calc R U . . .
H20F H -0.4361 -0.2543 0.5648 0.023 Uiso 1 1 calc R U . . .
C21C C -0.3103(7) -0.25430(9) 0.51757(7) 0.0187(6) Uani 1 1 d . . . . .
H21E H -0.1058 -0.2484 0.5073 0.022 Uiso 1 1 calc R U . . .
H21F H -0.4704 -0.2323 0.5172 0.022 Uiso 1 1 calc R U . . .
C22C C -0.4512(7) -0.29910(9) 0.49579(7) 0.0203(6) Uani 1 1 d . . . . .
H22E H -0.6549 -0.3053 0.5060 0.024 Uiso 1 1 calc R U . . .
H22F H -0.2902 -0.3212 0.4958 0.024 Uiso 1 1 calc R U . . .
C23C C -0.5306(7) -0.30333(9) 0.45931(7) 0.0215(6) Uani 1 1 d . . . . .
H23E H -0.3283 -0.2963 0.4493 0.026 Uiso 1 1 calc R U . . .
H23F H -0.6966 -0.2818 0.4593 0.026 Uiso 1 1 calc R U . . .
C24C C -0.6622(7) -0.34856(9) 0.43726(7) 0.0213(6) Uani 1 1 d . . . . .
H24E H -0.4961 -0.3700 0.4374 0.026 Uiso 1 1 calc R U . . .
H24F H -0.8642 -0.3555 0.4474 0.026 Uiso 1 1 calc R U . . .
C25C C -0.7425(7) -0.35334(9) 0.40074(7) 0.0224(6) Uani 1 1 d . . . . .
H25E H -0.5404 -0.3464 0.3906 0.027 Uiso 1 1 calc R U . . .
H25F H -0.9083 -0.3319 0.4006 0.027 Uiso 1 1 calc R U . . .
C26C C -0.8744(7) -0.39856(9) 0.37875(7) 0.0246(6) Uani 1 1 d . . . . .
H26E H -0.7074 -0.4200 0.3786 0.029 Uiso 1 1 calc R U . . .
H26F H -1.0749 -0.4057 0.3890 0.029 Uiso 1 1 calc R U . . .
C27C C -0.9583(8) -0.40293(11) 0.34247(7) 0.0314(7) Uani 1 1 d . . . . .
H27E H -0.7580 -0.3959 0.3321 0.038 Uiso 1 1 calc R U . . .
H27F H -1.1258 -0.3815 0.3426 0.038 Uiso 1 1 calc R U . . .
C28C C -1.0894(9) -0.44815(12) 0.32088(9) 0.0451(10) Uani 1 1 d . . . . .
H28G H -0.9210 -0.4694 0.3198 0.068 Uiso 1 1 calc R U . . .
H28H H -1.1438 -0.4489 0.2979 0.068 Uiso 1 1 calc R U . . .
H28I H -1.2880 -0.4553 0.3309 0.068 Uiso 1 1 calc R U . . .
C29C C 1.1863(7) 0.19496(9) 0.92217(6) 0.0181(5) Uani 1 1 d . . . . .
H29E H 1.3939 0.1793 0.9158 0.022 Uiso 1 1 calc R U . . .
H29F H 1.0505 0.1802 0.9344 0.022 Uiso 1 1 calc R U . . .
C30C C 1.2601(7) 0.24195(9) 0.94440(6) 0.0188(6) Uani 1 1 d . . . . .
H30E H 1.0543 0.2582 0.9472 0.023 Uiso 1 1 calc R U . . .
H30F H 1.4190 0.2551 0.9330 0.023 Uiso 1 1 calc R U . . .
C31C C 1.4021(7) 0.24665(9) 0.97923(6) 0.0189(6) Uani 1 1 d . . . . .
H31E H 1.6029 0.2294 0.9765 0.023 Uiso 1 1 calc R U . . .
H31F H 1.2393 0.2347 0.9911 0.023 Uiso 1 1 calc R U . . .
C32C C 1.4890(7) 0.29387(9) 1.00088(6) 0.0190(6) Uani 1 1 d . . . . .
H32E H 1.2893 0.3111 1.0029 0.023 Uiso 1 1 calc R U . . .
H32F H 1.6560 0.3054 0.9892 0.023 Uiso 1 1 calc R U . . .
C33C C 1.6225(7) 0.30005(9) 1.03639(6) 0.0183(5) Uani 1 1 d . . . . .
H33E H 1.4554 0.2886 1.0481 0.022 Uiso 1 1 calc R U . . .
H33F H 1.8221 0.2827 1.0344 0.022 Uiso 1 1 calc R U . . .
C34C C 1.7097(7) 0.34731(9) 1.05789(6) 0.0192(6) Uani 1 1 d . . . . .
H34E H 1.8798 0.3587 1.0464 0.023 Uiso 1 1 calc R U . . .
H34F H 1.5113 0.3648 1.0597 0.023 Uiso 1 1 calc R U . . .
C35C C 1.8379(7) 0.35298(9) 1.09343(6) 0.0184(5) Uani 1 1 d . . . . .
H35E H 1.6681 0.3412 1.1047 0.022 Uiso 1 1 calc R U . . .
H35F H 2.0365 0.3355 1.0915 0.022 Uiso 1 1 calc R U . . .
C36C C 1.9253(7) 0.39975(9) 1.11579(6) 0.0185(5) Uani 1 1 d . . . . .
H36E H 2.0972 0.4116 1.1048 0.022 Uiso 1 1 calc R U . . .
H36F H 1.7276 0.4174 1.1178 0.022 Uiso 1 1 calc R U . . .
C37C C 2.0495(7) 0.40405(9) 1.15100(6) 0.0193(6) Uani 1 1 d . . . . .
H37E H 2.2456 0.3861 1.1488 0.023 Uiso 1 1 calc R U . . .
H37F H 1.8768 0.3921 1.1618 0.023 Uiso 1 1 calc R U . . .
C38C C 2.1416(7) 0.45044(9) 1.17426(7) 0.0198(6) Uani 1 1 d . . . . .
H38E H 2.3163 0.4624 1.1637 0.024 Uiso 1 1 calc R U . . .
H38F H 1.9463 0.4686 1.1765 0.024 Uiso 1 1 calc R U . . .
C39C C 2.2623(7) 0.45369(10) 1.20935(7) 0.0247(6) Uani 1 1 d . . . . .
H39E H 2.4545 0.4350 1.2071 0.030 Uiso 1 1 calc R U . . .
H39F H 2.0857 0.4422 1.2201 0.030 Uiso 1 1 calc R U . . .
C40C C 2.3612(8) 0.49964(10) 1.23251(8) 0.0330(7) Uani 1 1 d . . . . .
H40G H 2.5335 0.5115 1.2219 0.050 Uiso 1 1 calc R U . . .
H40H H 2.4454 0.4992 1.2543 0.050 Uiso 1 1 calc R U . . .
H40I H 2.1686 0.5179 1.2362 0.050 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
O1A C1A 1.358(3) . ?
O1A C17A 1.443(3) . ?
N1A O4A 1.240(3) . ?
N1A O3A 1.242(3) . ?
N1A C8A 1.411(3) . ?
C1A C2A 1.386(4) . ?
C1A C7A 1.414(4) . ?
O2A C14A 1.368(3) . ?
O2A C29A 1.434(3) . ?
C2A C3A 1.394(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.388(4) . ?
C3A H3A 0.9500 . ?
C4A C8A 1.429(4) . ?
C4A C5A 1.463(4) . ?
C5A C6A 1.391(4) . ?
C5A C10A 1.402(4) . ?
C6A C7A 1.378(4) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.423(4) . ?
C9A C10A 1.390(4) . ?
C9A C11A 1.470(4) . ?
C10A H10A 0.9500 . ?
C11A C16A 1.390(4) . ?
C11A C12A 1.395(4) . ?
C12A C13A 1.371(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.403(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.380(4) . ?
C15A C16A 1.395(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.512(4) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.525(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.525(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.521(4) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.524(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.520(4) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.523(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.520(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.524(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.518(4) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.526(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.506(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.526(4) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.523(4) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.524(4) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.524(4) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.525(4) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.523(4) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.525(4) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.522(4) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.522(4) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.523(4) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
O1B C1B 1.354(3) . ?
O1B C17B 1.433(3) . ?
N1B O3B 1.224(3) . ?
N1B O4B 1.244(3) . ?
N1B C8B 1.423(3) . ?
C1B C2B 1.389(4) . ?
C1B C7B 1.405(4) . ?
O2B C14B 1.374(3) . ?
O2B C29B 1.428(3) . ?
C2B C3B 1.394(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.390(3) . ?
C3B H3B 0.9500 . ?
C4B C8B 1.424(3) . ?
C4B C5B 1.458(3) . ?
C5B C10B 1.399(3) . ?
C5B C6B 1.400(3) . ?
C6B C7B 1.364(3) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.422(3) . ?
C9B C10B 1.386(3) . ?
C9B C11B 1.472(3) . ?
C10B H10B 0.9500 . ?
C11B C16B 1.391(3) . ?
C11B C12B 1.395(4) . ?
C12B C13B 1.387(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.393(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.386(4) . ?
C15B C16B 1.390(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.515(4) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.526(3) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.523(4) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.519(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.524(4) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.525(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.521(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.521(4) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.519(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.522(4) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.524(4) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.512(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.518(4) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.526(4) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.517(4) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.527(4) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.517(4) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.528(4) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.520(4) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.520(4) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.518(4) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.516(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
O1C C1C 1.358(3) . ?
O1C C17C 1.439(3) . ?
N1C O3C 1.235(3) . ?
N1C O4C 1.237(3) . ?
N1C C8C 1.418(3) . ?
C1C C2C 1.390(4) . ?
C1C C7C 1.400(4) . ?
O2C C14C 1.366(3) . ?
O2C C29C 1.429(3) . ?
C2C C3C 1.388(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.394(3) . ?
C3C H3C 0.9500 . ?
C4C C8C 1.422(4) . ?
C4C C5C 1.459(3) . ?
C5C C6C 1.397(3) . ?
C5C C10C 1.402(3) . ?
C6C C7C 1.379(3) . ?
C6C H6C 0.9500 . ?
C7C H7C 0.9500 . ?
C8C C9C 1.418(3) . ?
C9C C10C 1.388(4) . ?
C9C C11C 1.474(3) . ?
C10C H10C 0.9500 . ?
C11C C16C 1.382(3) . ?
C11C C12C 1.401(4) . ?
C12C C13C 1.379(4) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.390(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.385(4) . ?
C15C C16C 1.391(4) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C17C C18C 1.517(4) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.520(4) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C C20C 1.522(4) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.521(4) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C22C 1.523(4) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C22C C23C 1.523(4) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.525(4) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C C25C 1.521(4) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C C26C 1.524(4) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C C27C 1.518(4) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27C C28C 1.519(4) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C C30C 1.516(4) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C30C C31C 1.523(4) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
C31C C32C 1.525(4) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C C33C 1.526(3) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C33C C34C 1.525(4) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C C35C 1.524(3) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C35C C36C 1.521(4) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C36C C37C 1.517(3) . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
C37C C38C 1.526(4) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C C39C 1.517(4) . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C39C C40C 1.520(4) . ?
C39C H39E 0.9900 . ?
C39C H39F 0.9900 . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A O1A C17A 119.1(2) . . ?
O4A N1A O3A 120.8(2) . . ?
O4A N1A C8A 119.6(2) . . ?
O3A N1A C8A 119.5(2) . . ?
O1A C1A C2A 121.7(2) . . ?
O1A C1A C7A 110.6(2) . . ?
C2A C1A C7A 127.6(3) . . ?
C14A O2A C29A 117.4(2) . . ?
C1A C2A C3A 129.4(3) . . ?
C1A C2A H2A 115.3 . . ?
C3A C2A H2A 115.3 . . ?
C4A C3A C2A 130.4(3) . . ?
C4A C3A H3A 114.8 . . ?
C2A C3A H3A 114.8 . . ?
C3A C4A C8A 129.0(2) . . ?
C3A C4A C5A 126.0(2) . . ?
C8A C4A C5A 105.0(2) . . ?
C6A C5A C10A 125.0(2) . . ?
C6A C5A C4A 127.6(2) . . ?
C10A C5A C4A 107.4(2) . . ?
C7A C6A C5A 130.4(3) . . ?
C7A C6A H6A 114.8 . . ?
C5A C6A H6A 114.8 . . ?
C6A C7A C1A 128.5(3) . . ?
C6A C7A H7A 115.7 . . ?
C1A C7A H7A 115.7 . . ?
N1A C8A C9A 124.6(2) . . ?
N1A C8A C4A 125.0(2) . . ?
C9A C8A C4A 110.2(2) . . ?
C10A C9A C8A 106.4(2) . . ?
C10A C9A C11A 122.5(2) . . ?
C8A C9A C11A 131.0(3) . . ?
C9A C10A C5A 110.9(2) . . ?
C9A C10A H10A 124.5 . . ?
C5A C10A H10A 124.5 . . ?
C16A C11A C12A 118.1(3) . . ?
C16A C11A C9A 119.4(3) . . ?
C12A C11A C9A 122.2(3) . . ?
C13A C12A C11A 120.8(3) . . ?
C13A C12A H12A 119.6 . . ?
C11A C12A H12A 119.6 . . ?
C12A C13A C14A 120.6(3) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
O2A C14A C15A 125.1(3) . . ?
O2A C14A C13A 115.5(3) . . ?
C15A C14A C13A 119.4(3) . . ?
C14A C15A C16A 119.3(3) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
C11A C16A C15A 121.6(3) . . ?
C11A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
O1A C17A C18A 107.4(2) . . ?
O1A C17A H17A 110.2 . . ?
C18A C17A H17A 110.2 . . ?
O1A C17A H17B 110.2 . . ?
C18A C17A H17B 110.2 . . ?
H17A C17A H17B 108.5 . . ?
C17A C18A C19A 110.2(2) . . ?
C17A C18A H18A 109.6 . . ?
C19A C18A H18A 109.6 . . ?
C17A C18A H18B 109.6 . . ?
C19A C18A H18B 109.6 . . ?
H18A C18A H18B 108.1 . . ?
C18A C19A C20A 113.9(2) . . ?
C18A C19A H19A 108.8 . . ?
C20A C19A H19A 108.8 . . ?
C18A C19A H19B 108.8 . . ?
C20A C19A H19B 108.8 . . ?
H19A C19A H19B 107.7 . . ?
C21A C20A C19A 112.3(2) . . ?
C21A C20A H20A 109.2 . . ?
C19A C20A H20A 109.2 . . ?
C21A C20A H20B 109.2 . . ?
C19A C20A H20B 109.2 . . ?
H20A C20A H20B 107.9 . . ?
C20A C21A C22A 114.2(2) . . ?
C20A C21A H21A 108.7 . . ?
C22A C21A H21A 108.7 . . ?
C20A C21A H21B 108.7 . . ?
C22A C21A H21B 108.7 . . ?
H21A C21A H21B 107.6 . . ?
C23A C22A C21A 113.4(2) . . ?
C23A C22A H22A 108.9 . . ?
C21A C22A H22A 108.9 . . ?
C23A C22A H22B 108.9 . . ?
C21A C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
C22A C23A C24A 113.1(2) . . ?
C22A C23A H23A 109.0 . . ?
C24A C23A H23A 109.0 . . ?
C22A C23A H23B 109.0 . . ?
C24A C23A H23B 109.0 . . ?
H23A C23A H23B 107.8 . . ?
C25A C24A C23A 114.1(2) . . ?
C25A C24A H24A 108.7 . . ?
C23A C24A H24A 108.7 . . ?
C25A C24A H24B 108.7 . . ?
C23A C24A H24B 108.7 . . ?
H24A C24A H24B 107.6 . . ?
C24A C25A C26A 113.4(2) . . ?
C24A C25A H25A 108.9 . . ?
C26A C25A H25A 108.9 . . ?
C24A C25A H25B 108.9 . . ?
C26A C25A H25B 108.9 . . ?
H25A C25A H25B 107.7 . . ?
C27A C26A C25A 113.7(3) . . ?
C27A C26A H26A 108.8 . . ?
C25A C26A H26A 108.8 . . ?
C27A C26A H26B 108.8 . . ?
C25A C26A H26B 108.8 . . ?
H26A C26A H26B 107.7 . . ?
C26A C27A C28A 113.0(3) . . ?
C26A C27A H27A 109.0 . . ?
C28A C27A H27A 109.0 . . ?
C26A C27A H27B 109.0 . . ?
C28A C27A H27B 109.0 . . ?
H27A C27A H27B 107.8 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O2A C29A C30A 107.3(2) . . ?
O2A C29A H29A 110.3 . . ?
C30A C29A H29A 110.3 . . ?
O2A C29A H29B 110.3 . . ?
C30A C29A H29B 110.3 . . ?
H29A C29A H29B 108.5 . . ?
C29A C30A C31A 112.6(2) . . ?
C29A C30A H30A 109.1 . . ?
C31A C30A H30A 109.1 . . ?
C29A C30A H30B 109.1 . . ?
C31A C30A H30B 109.1 . . ?
H30A C30A H30B 107.8 . . ?
C32A C31A C30A 112.7(2) . . ?
C32A C31A H31A 109.1 . . ?
C30A C31A H31A 109.1 . . ?
C32A C31A H31B 109.1 . . ?
C30A C31A H31B 109.1 . . ?
H31A C31A H31B 107.8 . . ?
C31A C32A C33A 113.9(2) . . ?
C31A C32A H32A 108.8 . . ?
C33A C32A H32A 108.8 . . ?
C31A C32A H32B 108.8 . . ?
C33A C32A H32B 108.8 . . ?
H32A C32A H32B 107.7 . . ?
C34A C33A C32A 113.5(2) . . ?
C34A C33A H33A 108.9 . . ?
C32A C33A H33A 108.9 . . ?
C34A C33A H33B 108.9 . . ?
C32A C33A H33B 108.9 . . ?
H33A C33A H33B 107.7 . . ?
C33A C34A C35A 112.8(2) . . ?
C33A C34A H34A 109.0 . . ?
C35A C34A H34A 109.0 . . ?
C33A C34A H34B 109.0 . . ?
C35A C34A H34B 109.0 . . ?
H34A C34A H34B 107.8 . . ?
C36A C35A C34A 113.8(2) . . ?
C36A C35A H35A 108.8 . . ?
C34A C35A H35A 108.8 . . ?
C36A C35A H35B 108.8 . . ?
C34A C35A H35B 108.8 . . ?
H35A C35A H35B 107.7 . . ?
C35A C36A C37A 112.9(2) . . ?
C35A C36A H36A 109.0 . . ?
C37A C36A H36A 109.0 . . ?
C35A C36A H36B 109.0 . . ?
C37A C36A H36B 109.0 . . ?
H36A C36A H36B 107.8 . . ?
C38A C37A C36A 113.8(2) . . ?
C38A C37A H37A 108.8 . . ?
C36A C37A H37A 108.8 . . ?
C38A C37A H37B 108.8 . . ?
C36A C37A H37B 108.8 . . ?
H37A C37A H37B 107.7 . . ?
C39A C38A C37A 113.1(2) . . ?
C39A C38A H38A 109.0 . . ?
C37A C38A H38A 109.0 . . ?
C39A C38A H38B 109.0 . . ?
C37A C38A H38B 109.0 . . ?
H38A C38A H38B 107.8 . . ?
C38A C39A C40A 113.4(3) . . ?
C38A C39A H39A 108.9 . . ?
C40A C39A H39A 108.9 . . ?
C38A C39A H39B 108.9 . . ?
C40A C39A H39B 108.9 . . ?
H39A C39A H39B 107.7 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C1B O1B C17B 119.7(2) . . ?
O3B N1B O4B 121.9(2) . . ?
O3B N1B C8B 119.5(2) . . ?
O4B N1B C8B 118.6(2) . . ?
O1B C1B C2B 121.3(2) . . ?
O1B C1B C7B 110.8(2) . . ?
C2B C1B C7B 127.9(2) . . ?
C14B O2B C29B 117.7(2) . . ?
C1B C2B C3B 129.2(2) . . ?
C1B C2B H2B 115.4 . . ?
C3B C2B H2B 115.4 . . ?
C4B C3B C2B 130.1(2) . . ?
C4B C3B H3B 114.9 . . ?
C2B C3B H3B 114.9 . . ?
C3B C4B C8B 129.2(2) . . ?
C3B C4B C5B 126.0(2) . . ?
C8B C4B C5B 104.8(2) . . ?
C10B C5B C6B 124.6(2) . . ?
C10B C5B C4B 107.7(2) . . ?
C6B C5B C4B 127.6(2) . . ?
C7B C6B C5B 130.2(2) . . ?
C7B C6B H6B 114.9 . . ?
C5B C6B H6B 114.9 . . ?
C6B C7B C1B 128.9(3) . . ?
C6B C7B H7B 115.6 . . ?
C1B C7B H7B 115.6 . . ?
C9B C8B N1B 124.1(2) . . ?
C9B C8B C4B 110.3(2) . . ?
N1B C8B C4B 125.2(2) . . ?
C10B C9B C8B 106.4(2) . . ?
C10B C9B C11B 121.9(2) . . ?
C8B C9B C11B 131.5(2) . . ?
C9B C10B C5B 110.7(2) . . ?
C9B C10B H10B 124.6 . . ?
C5B C10B H10B 124.6 . . ?
C16B C11B C12B 118.1(2) . . ?
C16B C11B C9B 119.8(2) . . ?
C12B C11B C9B 121.8(2) . . ?
C13B C12B C11B 120.4(2) . . ?
C13B C12B H12B 119.8 . . ?
C11B C12B H12B 119.8 . . ?
C12B C13B C14B 120.6(2) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
O2B C14B C15B 124.7(2) . . ?
O2B C14B C13B 115.4(2) . . ?
C15B C14B C13B 119.9(2) . . ?
C14B C15B C16B 118.8(2) . . ?
C14B C15B H15B 120.6 . . ?
C16B C15B H15B 120.6 . . ?
C15B C16B C11B 122.3(2) . . ?
C15B C16B H16B 118.9 . . ?
C11B C16B H16B 118.9 . . ?
O1B C17B C18B 107.4(2) . . ?
O1B C17B H17C 110.2 . . ?
C18B C17B H17C 110.2 . . ?
O1B C17B H17D 110.2 . . ?
C18B C17B H17D 110.2 . . ?
H17C C17B H17D 108.5 . . ?
C17B C18B C19B 110.6(2) . . ?
C17B C18B H18C 109.5 . . ?
C19B C18B H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C19B C18B H18D 109.5 . . ?
H18C C18B H18D 108.1 . . ?
C20B C19B C18B 114.1(2) . . ?
C20B C19B H19C 108.7 . . ?
C18B C19B H19C 108.7 . . ?
C20B C19B H19D 108.7 . . ?
C18B C19B H19D 108.7 . . ?
H19C C19B H19D 107.6 . . ?
C21B C20B C19B 112.1(2) . . ?
C21B C20B H20C 109.2 . . ?
C19B C20B H20C 109.2 . . ?
C21B C20B H20D 109.2 . . ?
C19B C20B H20D 109.2 . . ?
H20C C20B H20D 107.9 . . ?
C20B C21B C22B 114.5(2) . . ?
C20B C21B H21C 108.6 . . ?
C22B C21B H21C 108.6 . . ?
C20B C21B H21D 108.6 . . ?
C22B C21B H21D 108.6 . . ?
H21C C21B H21D 107.6 . . ?
C21B C22B C23B 112.8(2) . . ?
C21B C22B H22C 109.0 . . ?
C23B C22B H22C 109.0 . . ?
C21B C22B H22D 109.0 . . ?
C23B C22B H22D 109.0 . . ?
H22C C22B H22D 107.8 . . ?
C24B C23B C22B 114.4(2) . . ?
C24B C23B H23C 108.7 . . ?
C22B C23B H23C 108.7 . . ?
C24B C23B H23D 108.7 . . ?
C22B C23B H23D 108.7 . . ?
H23C C23B H23D 107.6 . . ?
C23B C24B C25B 112.8(2) . . ?
C23B C24B H24C 109.0 . . ?
C25B C24B H24C 109.0 . . ?
C23B C24B H24D 109.0 . . ?
C25B C24B H24D 109.0 . . ?
H24C C24B H24D 107.8 . . ?
C26B C25B C24B 114.2(2) . . ?
C26B C25B H25C 108.7 . . ?
C24B C25B H25C 108.7 . . ?
C26B C25B H25D 108.7 . . ?
C24B C25B H25D 108.7 . . ?
H25C C25B H25D 107.6 . . ?
C25B C26B C27B 113.1(3) . . ?
C25B C26B H26C 109.0 . . ?
C27B C26B H26C 109.0 . . ?
C25B C26B H26D 109.0 . . ?
C27B C26B H26D 109.0 . . ?
H26C C26B H26D 107.8 . . ?
C26B C27B C28B 113.1(3) . . ?
C26B C27B H27C 109.0 . . ?
C28B C27B H27C 109.0 . . ?
C26B C27B H27D 109.0 . . ?
C28B C27B H27D 109.0 . . ?
H27C C27B H27D 107.8 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O2B C29B C30B 107.5(2) . . ?
O2B C29B H29C 110.2 . . ?
C30B C29B H29C 110.2 . . ?
O2B C29B H29D 110.2 . . ?
C30B C29B H29D 110.2 . . ?
H29C C29B H29D 108.5 . . ?
C29B C30B C31B 112.5(2) . . ?
C29B C30B H30C 109.1 . . ?
C31B C30B H30C 109.1 . . ?
C29B C30B H30D 109.1 . . ?
C31B C30B H30D 109.1 . . ?
H30C C30B H30D 107.8 . . ?
C30B C31B C32B 112.7(2) . . ?
C30B C31B H31C 109.1 . . ?
C32B C31B H31C 109.1 . . ?
C30B C31B H31D 109.1 . . ?
C32B C31B H31D 109.1 . . ?
H31C C31B H31D 107.8 . . ?
C33B C32B C31B 114.1(2) . . ?
C33B C32B H32C 108.7 . . ?
C31B C32B H32C 108.7 . . ?
C33B C32B H32D 108.7 . . ?
C31B C32B H32D 108.7 . . ?
H32C C32B H32D 107.6 . . ?
C32B C33B C34B 113.6(2) . . ?
C32B C33B H33C 108.8 . . ?
C34B C33B H33C 108.8 . . ?
C32B C33B H33D 108.8 . . ?
C34B C33B H33D 108.8 . . ?
H33C C33B H33D 107.7 . . ?
C35B C34B C33B 113.4(2) . . ?
C35B C34B H34C 108.9 . . ?
C33B C34B H34C 108.9 . . ?
C35B C34B H34D 108.9 . . ?
C33B C34B H34D 108.9 . . ?
H34C C34B H34D 107.7 . . ?
C34B C35B C36B 114.3(2) . . ?
C34B C35B H35C 108.7 . . ?
C36B C35B H35C 108.7 . . ?
C34B C35B H35D 108.7 . . ?
C36B C35B H35D 108.7 . . ?
H35C C35B H35D 107.6 . . ?
C37B C36B C35B 113.6(2) . . ?
C37B C36B H36C 108.8 . . ?
C35B C36B H36C 108.8 . . ?
C37B C36B H36D 108.8 . . ?
C35B C36B H36D 108.8 . . ?
H36C C36B H36D 107.7 . . ?
C38B C37B C36B 114.2(2) . . ?
C38B C37B H37C 108.7 . . ?
C36B C37B H37C 108.7 . . ?
C38B C37B H37D 108.7 . . ?
C36B C37B H37D 108.7 . . ?
H37C C37B H37D 107.6 . . ?
C39B C38B C37B 113.5(2) . . ?
C39B C38B H38C 108.9 . . ?
C37B C38B H38C 108.9 . . ?
C39B C38B H38D 108.9 . . ?
C37B C38B H38D 108.9 . . ?
H38C C38B H38D 107.7 . . ?
C40B C39B C38B 113.8(3) . . ?
C40B C39B H39C 108.8 . . ?
C38B C39B H39C 108.8 . . ?
C40B C39B H39D 108.8 . . ?
C38B C39B H39D 108.8 . . ?
H39C C39B H39D 107.7 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C1C O1C C17C 119.5(2) . . ?
O3C N1C O4C 121.2(2) . . ?
O3C N1C C8C 119.4(2) . . ?
O4C N1C C8C 119.4(2) . . ?
O1C C1C C2C 121.1(2) . . ?
O1C C1C C7C 111.4(2) . . ?
C2C C1C C7C 127.6(2) . . ?
C14C O2C C29C 117.8(2) . . ?
C3C C2C C1C 129.6(2) . . ?
C3C C2C H2C 115.2 . . ?
C1C C2C H2C 115.2 . . ?
C2C C3C C4C 130.4(2) . . ?
C2C C3C H3C 114.8 . . ?
C4C C3C H3C 114.8 . . ?
C3C C4C C8C 129.2(2) . . ?
C3C C4C C5C 125.8(2) . . ?
C8C C4C C5C 105.0(2) . . ?
C6C C5C C10C 124.8(2) . . ?
C6C C5C C4C 127.7(2) . . ?
C10C C5C C4C 107.5(2) . . ?
C7C C6C C5C 130.1(2) . . ?
C7C C6C H6C 114.9 . . ?
C5C C6C H6C 114.9 . . ?
C6C C7C C1C 128.9(2) . . ?
C6C C7C H7C 115.6 . . ?
C1C C7C H7C 115.6 . . ?
C9C C8C N1C 124.6(2) . . ?
C9C C8C C4C 110.3(2) . . ?
N1C C8C C4C 124.8(2) . . ?
C10C C9C C8C 106.6(2) . . ?
C10C C9C C11C 122.7(2) . . ?
C8C C9C C11C 130.7(2) . . ?
C9C C10C C5C 110.6(2) . . ?
C9C C10C H10C 124.7 . . ?
C5C C10C H10C 124.7 . . ?
C16C C11C C12C 118.1(2) . . ?
C16C C11C C9C 119.9(2) . . ?
C12C C11C C9C 121.8(2) . . ?
C13C C12C C11C 120.5(2) . . ?
C13C C12C H12C 119.8 . . ?
C11C C12C H12C 119.8 . . ?
C12C C13C C14C 120.5(3) . . ?
C12C C13C H13C 119.8 . . ?
C14C C13C H13C 119.8 . . ?
O2C C14C C15C 124.6(2) . . ?
O2C C14C C13C 115.5(2) . . ?
C15C C14C C13C 119.9(2) . . ?
C14C C15C C16C 118.9(2) . . ?
C14C C15C H15C 120.5 . . ?
C16C C15C H15C 120.5 . . ?
C11C C16C C15C 122.0(2) . . ?
C11C C16C H16C 119.0 . . ?
C15C C16C H16C 119.0 . . ?
O1C C17C C18C 107.8(2) . . ?
O1C C17C H17E 110.2 . . ?
C18C C17C H17E 110.2 . . ?
O1C C17C H17F 110.2 . . ?
C18C C17C H17F 110.2 . . ?
H17E C17C H17F 108.5 . . ?
C17C C18C C19C 110.4(2) . . ?
C17C C18C H18E 109.6 . . ?
C19C C18C H18E 109.6 . . ?
C17C C18C H18F 109.6 . . ?
C19C C18C H18F 109.6 . . ?
H18E C18C H18F 108.1 . . ?
C18C C19C C20C 114.3(2) . . ?
C18C C19C H19E 108.7 . . ?
C20C C19C H19E 108.7 . . ?
C18C C19C H19F 108.7 . . ?
C20C C19C H19F 108.7 . . ?
H19E C19C H19F 107.6 . . ?
C21C C20C C19C 112.3(2) . . ?
C21C C20C H20E 109.1 . . ?
C19C C20C H20E 109.1 . . ?
C21C C20C H20F 109.1 . . ?
C19C C20C H20F 109.1 . . ?
H20E C20C H20F 107.9 . . ?
C20C C21C C22C 114.6(2) . . ?
C20C C21C H21E 108.6 . . ?
C22C C21C H21E 108.6 . . ?
C20C C21C H21F 108.6 . . ?
C22C C21C H21F 108.6 . . ?
H21E C21C H21F 107.6 . . ?
C21C C22C C23C 113.3(2) . . ?
C21C C22C H22E 108.9 . . ?
C23C C22C H22E 108.9 . . ?
C21C C22C H22F 108.9 . . ?
C23C C22C H22F 108.9 . . ?
H22E C22C H22F 107.7 . . ?
C22C C23C C24C 113.3(2) . . ?
C22C C23C H23E 108.9 . . ?
C24C C23C H23E 108.9 . . ?
C22C C23C H23F 108.9 . . ?
C24C C23C H23F 108.9 . . ?
H23E C23C H23F 107.7 . . ?
C25C C24C C23C 113.9(2) . . ?
C25C C24C H24E 108.8 . . ?
C23C C24C H24E 108.8 . . ?
C25C C24C H24F 108.8 . . ?
C23C C24C H24F 108.8 . . ?
H24E C24C H24F 107.7 . . ?
C24C C25C C26C 113.8(2) . . ?
C24C C25C H25E 108.8 . . ?
C26C C25C H25E 108.8 . . ?
C24C C25C H25F 108.8 . . ?
C26C C25C H25F 108.8 . . ?
H25E C25C H25F 107.7 . . ?
C27C C26C C25C 113.6(3) . . ?
C27C C26C H26E 108.9 . . ?
C25C C26C H26E 108.9 . . ?
C27C C26C H26F 108.9 . . ?
C25C C26C H26F 108.9 . . ?
H26E C26C H26F 107.7 . . ?
C26C C27C C28C 112.9(3) . . ?
C26C C27C H27E 109.0 . . ?
C28C C27C H27E 109.0 . . ?
C26C C27C H27F 109.0 . . ?
C28C C27C H27F 109.0 . . ?
H27E C27C H27F 107.8 . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
O2C C29C C30C 107.1(2) . . ?
O2C C29C H29E 110.3 . . ?
C30C C29C H29E 110.3 . . ?
O2C C29C H29F 110.3 . . ?
C30C C29C H29F 110.3 . . ?
H29E C29C H29F 108.6 . . ?
C29C C30C C31C 112.7(2) . . ?
C29C C30C H30E 109.1 . . ?
C31C C30C H30E 109.1 . . ?
C29C C30C H30F 109.1 . . ?
C31C C30C H30F 109.1 . . ?
H30E C30C H30F 107.8 . . ?
C30C C31C C32C 112.3(2) . . ?
C30C C31C H31E 109.1 . . ?
C32C C31C H31E 109.1 . . ?
C30C C31C H31F 109.1 . . ?
C32C C31C H31F 109.1 . . ?
H31E C31C H31F 107.9 . . ?
C31C C32C C33C 113.8(2) . . ?
C31C C32C H32E 108.8 . . ?
C33C C32C H32E 108.8 . . ?
C31C C32C H32F 108.8 . . ?
C33C C32C H32F 108.8 . . ?
H32E C32C H32F 107.7 . . ?
C34C C33C C32C 113.6(2) . . ?
C34C C33C H33E 108.8 . . ?
C32C C33C H33E 108.8 . . ?
C34C C33C H33F 108.8 . . ?
C32C C33C H33F 108.8 . . ?
H33E C33C H33F 107.7 . . ?
C35C C34C C33C 112.9(2) . . ?
C35C C34C H34E 109.0 . . ?
C33C C34C H34E 109.0 . . ?
C35C C34C H34F 109.0 . . ?
C33C C34C H34F 109.0 . . ?
H34E C34C H34F 107.8 . . ?
C36C C35C C34C 114.5(2) . . ?
C36C C35C H35E 108.6 . . ?
C34C C35C H35E 108.6 . . ?
C36C C35C H35F 108.6 . . ?
C34C C35C H35F 108.6 . . ?
H35E C35C H35F 107.6 . . ?
C37C C36C C35C 112.9(2) . . ?
C37C C36C H36E 109.0 . . ?
C35C C36C H36E 109.0 . . ?
C37C C36C H36F 109.0 . . ?
C35C C36C H36F 109.0 . . ?
H36E C36C H36F 107.8 . . ?
C36C C37C C38C 114.7(2) . . ?
C36C C37C H37E 108.6 . . ?
C38C C37C H37E 108.6 . . ?
C36C C37C H37F 108.6 . . ?
C38C C37C H37F 108.6 . . ?
H37E C37C H37F 107.6 . . ?
C39C C38C C37C 113.4(2) . . ?
C39C C38C H38E 108.9 . . ?
C37C C38C H38E 108.9 . . ?
C39C C38C H38F 108.9 . . ?
C37C C38C H38F 108.9 . . ?
H38E C38C H38F 107.7 . . ?
C38C C39C C40C 113.9(3) . . ?
C38C C39C H39E 108.8 . . ?
C40C C39C H39E 108.8 . . ?
C38C C39C H39F 108.8 . . ?
C40C C39C H39F 108.8 . . ?
H39E C39C H39F 107.7 . . ?
C39C C40C H40G 109.5 . . ?
C39C C40C H40H 109.5 . . ?
H40G C40C H40H 109.5 . . ?
C39C C40C H40I 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17A O1A C1A C2A -11.3(4) . . . . ?
C17A O1A C1A C7A 168.9(2) . . . . ?
O1A C1A C2A C3A -178.2(3) . . . . ?
C7A C1A C2A C3A 1.6(5) . . . . ?
C1A C2A C3A C4A -1.6(5) . . . . ?
C2A C3A C4A C8A -178.4(3) . . . . ?
C2A C3A C4A C5A 0.4(5) . . . . ?
C3A C4A C5A C6A 0.0(5) . . . . ?
C8A C4A C5A C6A 179.0(3) . . . . ?
C3A C4A C5A C10A -178.5(3) . . . . ?
C8A C4A C5A C10A 0.5(3) . . . . ?
C10A C5A C6A C7A 179.2(3) . . . . ?
C4A C5A C6A C7A 0.9(5) . . . . ?
C5A C6A C7A C1A -1.3(5) . . . . ?
O1A C1A C7A C6A 179.8(3) . . . . ?
C2A C1A C7A C6A 0.1(5) . . . . ?
O4A N1A C8A C9A -179.7(3) . . . . ?
O3A N1A C8A C9A 1.9(4) . . . . ?
O4A N1A C8A C4A 6.3(4) . . . . ?
O3A N1A C8A C4A -172.1(3) . . . . ?
C3A C4A C8A N1A -7.9(5) . . . . ?
C5A C4A C8A N1A 173.2(2) . . . . ?
C3A C4A C8A C9A 177.4(3) . . . . ?
C5A C4A C8A C9A -1.6(3) . . . . ?
N1A C8A C9A C10A -172.7(3) . . . . ?
C4A C8A C9A C10A 2.1(3) . . . . ?
N1A C8A C9A C11A 10.2(5) . . . . ?
C4A C8A C9A C11A -175.0(3) . . . . ?
C8A C9A C10A C5A -1.8(3) . . . . ?
C11A C9A C10A C5A 175.6(3) . . . . ?
C6A C5A C10A C9A -177.8(3) . . . . ?
C4A C5A C10A C9A 0.8(3) . . . . ?
C10A C9A C11A C16A 49.0(4) . . . . ?
C8A C9A C11A C16A -134.3(3) . . . . ?
C10A C9A C11A C12A -125.3(3) . . . . ?
C8A C9A C11A C12A 51.4(4) . . . . ?
C16A C11A C12A C13A 1.0(4) . . . . ?
C9A C11A C12A C13A 175.3(3) . . . . ?
C11A C12A C13A C14A 1.0(4) . . . . ?
C29A O2A C14A C15A 0.0(4) . . . . ?
C29A O2A C14A C13A -179.3(2) . . . . ?
C12A C13A C14A O2A 177.5(3) . . . . ?
C12A C13A C14A C15A -1.8(4) . . . . ?
O2A C14A C15A C16A -178.6(3) . . . . ?
C13A C14A C15A C16A 0.6(4) . . . . ?
C12A C11A C16A C15A -2.2(4) . . . . ?
C9A C11A C16A C15A -176.7(3) . . . . ?
C14A C15A C16A C11A 1.4(4) . . . . ?
C1A O1A C17A C18A -178.6(2) . . . . ?
O1A C17A C18A C19A 172.8(2) . . . . ?
C17A C18A C19A C20A 177.8(2) . . . . ?
C18A C19A C20A C21A 177.2(2) . . . . ?
C19A C20A C21A C22A 179.0(3) . . . . ?
C20A C21A C22A C23A 179.2(2) . . . . ?
C21A C22A C23A C24A 178.0(3) . . . . ?
C22A C23A C24A C25A 179.9(2) . . . . ?
C23A C24A C25A C26A -179.6(3) . . . . ?
C24A C25A C26A C27A 179.7(3) . . . . ?
C25A C26A C27A C28A -179.8(3) . . . . ?
C14A O2A C29A C30A 174.1(2) . . . . ?
O2A C29A C30A C31A 172.1(2) . . . . ?
C29A C30A C31A C32A 177.0(3) . . . . ?
C30A C31A C32A C33A 178.1(3) . . . . ?
C31A C32A C33A C34A 179.4(3) . . . . ?
C32A C33A C34A C35A 179.3(2) . . . . ?
C33A C34A C35A C36A 179.9(3) . . . . ?
C34A C35A C36A C37A 179.9(2) . . . . ?
C35A C36A C37A C38A 179.8(3) . . . . ?
C36A C37A C38A C39A 179.5(3) . . . . ?
C37A C38A C39A C40A 178.5(3) . . . . ?
C17B O1B C1B C2B -7.3(4) . . . . ?
C17B O1B C1B C7B 172.8(2) . . . . ?
O1B C1B C2B C3B -177.5(3) . . . . ?
C7B C1B C2B C3B 2.4(5) . . . . ?
C1B C2B C3B C4B -1.1(5) . . . . ?
C2B C3B C4B C8B -178.9(3) . . . . ?
C2B C3B C4B C5B -1.0(5) . . . . ?
C3B C4B C5B C10B -178.2(2) . . . . ?
C8B C4B C5B C10B 0.1(3) . . . . ?
C3B C4B C5B C6B 0.7(4) . . . . ?
C8B C4B C5B C6B 179.0(3) . . . . ?
C10B C5B C6B C7B -179.9(3) . . . . ?
C4B C5B C6B C7B 1.4(5) . . . . ?
C5B C6B C7B C1B -1.7(5) . . . . ?
O1B C1B C7B C6B 179.2(3) . . . . ?
C2B C1B C7B C6B -0.7(5) . . . . ?
O3B N1B C8B C9B 5.0(4) . . . . ?
O4B N1B C8B C9B -175.3(2) . . . . ?
O3B N1B C8B C4B -167.5(2) . . . . ?
O4B N1B C8B C4B 12.2(4) . . . . ?
C3B C4B C8B C9B 177.2(2) . . . . ?
C5B C4B C8B C9B -1.1(3) . . . . ?
C3B C4B C8B N1B -9.4(4) . . . . ?
C5B C4B C8B N1B 172.3(2) . . . . ?
N1B C8B C9B C10B -171.9(2) . . . . ?
C4B C8B C9B C10B 1.6(3) . . . . ?
N1B C8B C9B C11B 13.1(4) . . . . ?
C4B C8B C9B C11B -173.4(3) . . . . ?
C8B C9B C10B C5B -1.6(3) . . . . ?
C11B C9B C10B C5B 174.1(2) . . . . ?
C6B C5B C10B C9B -178.0(2) . . . . ?
C4B C5B C10B C9B 0.9(3) . . . . ?
C10B C9B C11B C16B 46.4(4) . . . . ?
C8B C9B C11B C16B -139.2(3) . . . . ?
C10B C9B C11B C12B -126.8(3) . . . . ?
C8B C9B C11B C12B 47.6(4) . . . . ?
C16B C11B C12B C13B 0.6(4) . . . . ?
C9B C11B C12B C13B 173.9(2) . . . . ?
C11B C12B C13B C14B 1.5(4) . . . . ?
C29B O2B C14B C15B 1.6(4) . . . . ?
C29B O2B C14B C13B -179.8(2) . . . . ?
C12B C13B C14B O2B 178.7(2) . . . . ?
C12B C13B C14B C15B -2.6(4) . . . . ?
O2B C14B C15B C16B -179.8(2) . . . . ?
C13B C14B C15B C16B 1.6(4) . . . . ?
C14B C15B C16B C11B 0.4(4) . . . . ?
C12B C11B C16B C15B -1.5(4) . . . . ?
C9B C11B C16B C15B -175.0(2) . . . . ?
C1B O1B C17B C18B -179.9(2) . . . . ?
O1B C17B C18B C19B 172.9(2) . . . . ?
C17B C18B C19B C20B 178.2(2) . . . . ?
C18B C19B C20B C21B 177.5(2) . . . . ?
C19B C20B C21B C22B -179.9(2) . . . . ?
C20B C21B C22B C23B 179.2(2) . . . . ?
C21B C22B C23B C24B 179.6(2) . . . . ?
C22B C23B C24B C25B 178.8(2) . . . . ?
C23B C24B C25B C26B 178.3(2) . . . . ?
C24B C25B C26B C27B 179.0(2) . . . . ?
C25B C26B C27B C28B 179.3(3) . . . . ?
C14B O2B C29B C30B 174.6(2) . . . . ?
O2B C29B C30B C31B 172.0(2) . . . . ?
C29B C30B C31B C32B 176.8(2) . . . . ?
C30B C31B C32B C33B 178.2(2) . . . . ?
C31B C32B C33B C34B 179.9(2) . . . . ?
C32B C33B C34B C35B 179.5(2) . . . . ?
C33B C34B C35B C36B 179.8(2) . . . . ?
C34B C35B C36B C37B 179.2(2) . . . . ?
C35B C36B C37B C38B 178.9(2) . . . . ?
C36B C37B C38B C39B 179.1(3) . . . . ?
C37B C38B C39B C40B 178.6(3) . . . . ?
C17C O1C C1C C2C -10.6(4) . . . . ?
C17C O1C C1C C7C 169.6(2) . . . . ?
O1C C1C C2C C3C -178.5(3) . . . . ?
C7C C1C C2C C3C 1.3(5) . . . . ?
C1C C2C C3C C4C -1.5(5) . . . . ?
C2C C3C C4C C8C -178.4(3) . . . . ?
C2C C3C C4C C5C 0.5(5) . . . . ?
C3C C4C C5C C6C -0.4(4) . . . . ?
C8C C4C C5C C6C 178.7(3) . . . . ?
C3C C4C C5C C10C -178.7(3) . . . . ?
C8C C4C C5C C10C 0.4(3) . . . . ?
C10C C5C C6C C7C 179.7(3) . . . . ?
C4C C5C C6C C7C 1.7(5) . . . . ?
C5C C6C C7C C1C -2.2(5) . . . . ?
O1C C1C C7C C6C -179.6(3) . . . . ?
C2C C1C C7C C6C 0.6(5) . . . . ?
O3C N1C C8C C9C 1.6(4) . . . . ?
O4C N1C C8C C9C -179.3(3) . . . . ?
O3C N1C C8C C4C -171.6(3) . . . . ?
O4C N1C C8C C4C 7.5(4) . . . . ?
C3C C4C C8C C9C 177.6(3) . . . . ?
C5C C4C C8C C9C -1.5(3) . . . . ?
C3C C4C C8C N1C -8.4(5) . . . . ?
C5C C4C C8C N1C 172.6(2) . . . . ?
N1C C8C C9C C10C -172.1(2) . . . . ?
C4C C8C C9C C10C 2.0(3) . . . . ?
N1C C8C C9C C11C 11.1(4) . . . . ?
C4C C8C C9C C11C -174.9(3) . . . . ?
C8C C9C C10C C5C -1.7(3) . . . . ?
C11C C9C C10C C5C 175.5(2) . . . . ?
C6C C5C C10C C9C -177.5(2) . . . . ?
C4C C5C C10C C9C 0.8(3) . . . . ?
C10C C9C C11C C16C 48.9(4) . . . . ?
C8C C9C C11C C16C -134.7(3) . . . . ?
C10C C9C C11C C12C -125.6(3) . . . . ?
C8C C9C C11C C12C 50.8(4) . . . . ?
C16C C11C C12C C13C 1.3(4) . . . . ?
C9C C11C C12C C13C 175.9(2) . . . . ?
C11C C12C C13C C14C 1.6(4) . . . . ?
C29C O2C C14C C15C 0.5(4) . . . . ?
C29C O2C C14C C13C -179.8(2) . . . . ?
C12C C13C C14C O2C 177.5(2) . . . . ?
C12C C13C C14C C15C -2.8(4) . . . . ?
O2C C14C C15C C16C -179.2(2) . . . . ?
C13C C14C C15C C16C 1.0(4) . . . . ?
C12C C11C C16C C15C -3.1(4) . . . . ?
C9C C11C C16C C15C -177.8(2) . . . . ?
C14C C15C C16C C11C 1.9(4) . . . . ?
C1C O1C C17C C18C -179.2(2) . . . . ?
O1C C17C C18C C19C 172.8(2) . . . . ?
C17C C18C C19C C20C 177.7(2) . . . . ?
C18C C19C C20C C21C 177.2(2) . . . . ?
C19C C20C C21C C22C 179.6(2) . . . . ?
C20C C21C C22C C23C 179.3(2) . . . . ?
C21C C22C C23C C24C 178.3(2) . . . . ?
C22C C23C C24C C25C -180.0(2) . . . . ?
C23C C24C C25C C26C -179.9(3) . . . . ?
C24C C25C C26C C27C 179.2(3) . . . . ?
C25C C26C C27C C28C 180.0(3) . . . . ?
C14C O2C C29C C30C 173.3(2) . . . . ?
O2C C29C C30C C31C 171.5(2) . . . . ?
C29C C30C C31C C32C 177.6(2) . . . . ?
C30C C31C C32C C33C 178.3(2) . . . . ?
C31C C32C C33C C34C 179.9(2) . . . . ?
C32C C33C C34C C35C 179.2(2) . . . . ?
C33C C34C C35C C36C -179.6(2) . . . . ?
C34C C35C C36C C37C 179.6(2) . . . . ?
C35C C36C C37C C38C 179.8(2) . . . . ?
C36C C37C C38C C39C 179.6(2) . . . . ?
C37C C38C C39C C40C 178.8(3) . . . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_s2841lc
_database_code_depnum_ccdc_archive 'CCDC 2242093'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University Stuttgart
Germany
;
_audit_update_record             
;
2023-02-15 deposited with the CCDC.	2023-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'compound 12O-AzCN-PhS12'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H59 N O S'
_chemical_formula_sum            'C41 H59 N O S'
_chemical_formula_weight         613.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   63.421(5)
_cell_length_b                   5.4344(4)
_cell_length_c                   22.0542(15)
_cell_angle_alpha                90
_cell_angle_beta                 107.341(4)
_cell_angle_gamma                90
_cell_volume                     7255.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4941
_cell_measurement_theta_min      2.920
_cell_measurement_theta_max      65.557

_exptl_crystal_description       prism
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    1.011
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   I\mS
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31585
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_h_max       74
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.920
_diffrn_reflns_theta_max         65.557
_diffrn_reflns_theta_full        65.557
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             6083
_reflns_number_gt                4941
_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       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_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)+(0.0539P)²+4.4321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6083
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.14950(2) 0.80507(9) 0.24939(2) 0.03737(15) Uani 1 1 d . . . . .
O1 O 0.31892(2) 0.8398(2) 0.05679(5) 0.0352(3) Uani 1 1 d . . . . .
N1 N 0.21195(3) 0.2948(3) 0.05236(8) 0.0432(4) Uani 1 1 d . . . . .
C1 C 0.30038(3) 0.8210(3) 0.07564(8) 0.0316(4) Uani 1 1 d . . . . .
C2 C 0.28509(3) 0.6341(3) 0.05208(8) 0.0335(4) Uani 1 1 d . . . . .
H2 H 0.2885 0.5244 0.0229 0.040 Uiso 1 1 calc R U . . .
C3 C 0.26554(3) 0.5876(3) 0.06566(8) 0.0333(4) Uani 1 1 d . . . . .
H3 H 0.2573 0.4518 0.0435 0.040 Uiso 1 1 calc R U . . .
C4 C 0.25593(3) 0.7077(3) 0.10653(8) 0.0304(4) Uani 1 1 d . . . . .
C5 C 0.26438(3) 0.9205(3) 0.14641(8) 0.0314(4) Uani 1 1 d . . . . .
C6 C 0.28398(3) 1.0469(3) 0.15044(8) 0.0346(4) Uani 1 1 d . . . . .
H6 H 0.2869 1.1833 0.1787 0.042 Uiso 1 1 calc R U . . .
C7 C 0.29968(3) 1.0049(3) 0.12002(8) 0.0346(4) Uani 1 1 d . . . . .
H7 H 0.3118 1.1160 0.1304 0.041 Uiso 1 1 calc R U . . .
C8 C 0.23557(3) 0.6456(3) 0.11611(8) 0.0310(4) Uani 1 1 d . . . . .
C9 C 0.23111(3) 0.8114(3) 0.16072(8) 0.0305(4) Uani 1 1 d . . . . .
C10 C 0.24902(3) 0.9769(3) 0.17853(8) 0.0324(4) Uani 1 1 d . . . . .
H10 H 0.2505 1.1078 0.2081 0.039 Uiso 1 1 calc R U . . .
C11 C 0.21144(3) 0.8158(3) 0.18275(8) 0.0302(4) Uani 1 1 d . . . . .
C12 C 0.19574(3) 0.6267(3) 0.16833(8) 0.0349(4) Uani 1 1 d . . . . .
H12 H 0.1979 0.4912 0.1436 0.042 Uiso 1 1 calc R U . . .
C13 C 0.17726(3) 0.6321(3) 0.18916(8) 0.0352(4) Uani 1 1 d . . . . .
H13 H 0.1669 0.5011 0.1782 0.042 Uiso 1 1 calc R U . . .
C14 C 0.17353(3) 0.8264(3) 0.22601(8) 0.0315(4) Uani 1 1 d . . . . .
C15 C 0.18899(3) 1.0166(3) 0.24090(8) 0.0329(4) Uani 1 1 d . . . . .
H15 H 0.1868 1.1517 0.2657 0.039 Uiso 1 1 calc R U . . .
C16 C 0.20752(3) 1.0101(3) 0.21973(8) 0.0326(4) Uani 1 1 d . . . . .
H16 H 0.2179 1.1414 0.2307 0.039 Uiso 1 1 calc R U . . .
C17 C 0.22216(3) 0.4509(3) 0.08182(8) 0.0327(4) Uani 1 1 d . . . . .
C18 C 0.32205(3) 0.6613(3) 0.01140(8) 0.0346(4) Uani 1 1 d . . . . .
H18A H 0.3093 0.6661 -0.0276 0.041 Uiso 1 1 calc R U . . .
H18B H 0.3230 0.4938 0.0297 0.041 Uiso 1 1 calc R U . . .
C19 C 0.34301(3) 0.7195(3) -0.00472(8) 0.0351(4) Uani 1 1 d . . . . .
H19A H 0.3554 0.7382 0.0348 0.042 Uiso 1 1 calc R U . . .
H19B H 0.3413 0.8763 -0.0286 0.042 Uiso 1 1 calc R U . . .
C20 C 0.34804(3) 0.5117(3) -0.04488(8) 0.0347(4) Uani 1 1 d . . . . .
H20A H 0.3492 0.3556 -0.0210 0.042 Uiso 1 1 calc R U . . .
H20B H 0.3355 0.4954 -0.0841 0.042 Uiso 1 1 calc R U . . .
C21 C 0.36911(3) 0.5489(4) -0.06320(9) 0.0365(4) Uani 1 1 d . . . . .
H21A H 0.3816 0.5729 -0.0242 0.044 Uiso 1 1 calc R U . . .
H21B H 0.3677 0.7002 -0.0891 0.044 Uiso 1 1 calc R U . . .
C22 C 0.37425(3) 0.3332(3) -0.10042(9) 0.0353(4) Uani 1 1 d . . . . .
H22A H 0.3751 0.1815 -0.0749 0.042 Uiso 1 1 calc R U . . .
H22B H 0.3619 0.3128 -0.1399 0.042 Uiso 1 1 calc R U . . .
C23 C 0.39557(3) 0.3607(3) -0.11780(9) 0.0366(4) Uani 1 1 d . . . . .
H23A H 0.4080 0.3787 -0.0783 0.044 Uiso 1 1 calc R U . . .
H23B H 0.3948 0.5137 -0.1428 0.044 Uiso 1 1 calc R U . . .
C24 C 0.40050(3) 0.1464(4) -0.15584(9) 0.0368(4) Uani 1 1 d . . . . .
H24A H 0.4020 -0.0055 -0.1301 0.044 Uiso 1 1 calc R U . . .
H24B H 0.3878 0.1235 -0.1945 0.044 Uiso 1 1 calc R U . . .
C25 C 0.42132(3) 0.1823(4) -0.17530(9) 0.0398(5) Uani 1 1 d . . . . .
H25A H 0.4341 0.1963 -0.1365 0.048 Uiso 1 1 calc R U . . .
H25B H 0.4201 0.3394 -0.1988 0.048 Uiso 1 1 calc R U . . .
C26 C 0.42589(3) -0.0229(4) -0.21635(10) 0.0496(5) Uani 1 1 d . . . . .
H26A H 0.4132 -0.0355 -0.2555 0.059 Uiso 1 1 calc R U . . .
H26B H 0.4269 -0.1804 -0.1931 0.059 Uiso 1 1 calc R U . . .
C27 C 0.44696(4) 0.0121(5) -0.23510(10) 0.0542(6) Uani 1 1 d . . . . .
H27A H 0.4595 0.0329 -0.1960 0.065 Uiso 1 1 calc R U . . .
H27B H 0.4497 -0.1393 -0.2566 0.065 Uiso 1 1 calc R U . . .
C28 C 0.44651(4) 0.2286(5) -0.27819(10) 0.0559(6) Uani 1 1 d . . . . .
H28A H 0.4445 0.3810 -0.2559 0.067 Uiso 1 1 calc R U . . .
H28B H 0.4336 0.2121 -0.3164 0.067 Uiso 1 1 calc R U . . .
C29 C 0.46715(4) 0.2544(6) -0.29903(13) 0.0855(9) Uani 1 1 d . . . . .
H29A H 0.4799 0.2883 -0.2619 0.128 Uiso 1 1 calc R U . . .
H29B H 0.4652 0.3903 -0.3294 0.128 Uiso 1 1 calc R U . . .
H29C H 0.4697 0.1012 -0.3192 0.128 Uiso 1 1 calc R U . . .
C30 C 0.15117(3) 1.0623(4) 0.30270(9) 0.0382(4) Uani 1 1 d . . . . .
H30A H 0.1642 1.0432 0.3407 0.046 Uiso 1 1 calc R U . . .
H30B H 0.1528 1.2177 0.2811 0.046 Uiso 1 1 calc R U . . .
C31 C 0.13015(3) 1.0701(4) 0.32243(9) 0.0407(5) Uani 1 1 d . . . . .
H31A H 0.1174 1.0883 0.2838 0.049 Uiso 1 1 calc R U . . .
H31B H 0.1306 1.2181 0.3490 0.049 Uiso 1 1 calc R U . . .
C32 C 0.12626(3) 0.8455(4) 0.35918(9) 0.0371(4) Uani 1 1 d . . . . .
H32A H 0.1253 0.6969 0.3326 0.045 Uiso 1 1 calc R U . . .
H32B H 0.1390 0.8249 0.3978 0.045 Uiso 1 1 calc R U . . .
C33 C 0.10523(3) 0.8674(4) 0.37836(9) 0.0382(4) Uani 1 1 d . . . . .
H33A H 0.0926 0.8902 0.3396 0.046 Uiso 1 1 calc R U . . .
H33B H 0.1063 1.0163 0.4049 0.046 Uiso 1 1 calc R U . . .
C34 C 0.10056(3) 0.6466(4) 0.41485(9) 0.0385(4) Uani 1 1 d . . . . .
H34A H 0.1130 0.6256 0.4542 0.046 Uiso 1 1 calc R U . . .
H34B H 0.0998 0.4968 0.3887 0.046 Uiso 1 1 calc R U . . .
C35 C 0.07915(3) 0.6707(4) 0.43241(9) 0.0391(4) Uani 1 1 d . . . . .
H35A H 0.0667 0.6918 0.3930 0.047 Uiso 1 1 calc R U . . .
H35B H 0.0800 0.8209 0.4584 0.047 Uiso 1 1 calc R U . . .
C36 C 0.07424(3) 0.4510(4) 0.46907(9) 0.0396(5) Uani 1 1 d . . . . .
H36A H 0.0730 0.3015 0.4426 0.048 Uiso 1 1 calc R U . . .
H36B H 0.0868 0.4271 0.5079 0.048 Uiso 1 1 calc R U . . .
C37 C 0.05320(3) 0.4786(4) 0.48804(9) 0.0406(5) Uani 1 1 d . . . . .
H37A H 0.0405 0.4964 0.4491 0.049 Uiso 1 1 calc R U . . .
H37B H 0.0542 0.6314 0.5132 0.049 Uiso 1 1 calc R U . . .
C38 C 0.04869(3) 0.2636(4) 0.52665(9) 0.0416(5) Uani 1 1 d . . . . .
H38A H 0.0475 0.1111 0.5013 0.050 Uiso 1 1 calc R U . . .
H38B H 0.0614 0.2446 0.5653 0.050 Uiso 1 1 calc R U . . .
C39 C 0.02781(3) 0.2916(4) 0.54634(9) 0.0421(5) Uani 1 1 d . . . . .
H39A H 0.0288 0.4460 0.5708 0.050 Uiso 1 1 calc R U . . .
H39B H 0.0150 0.3064 0.5077 0.050 Uiso 1 1 calc R U . . .
C40 C 0.02371(3) 0.0792(4) 0.58616(10) 0.0509(5) Uani 1 1 d . . . . .
H40A H 0.0227 -0.0751 0.5616 0.061 Uiso 1 1 calc R U . . .
H40B H 0.0365 0.0643 0.6248 0.061 Uiso 1 1 calc R U . . .
C41 C 0.00290(4) 0.1069(5) 0.60600(12) 0.0635(7) Uani 1 1 d . . . . .
H41A H 0.0040 0.2549 0.6322 0.095 Uiso 1 1 calc R U . . .
H41B H 0.0011 -0.0377 0.6306 0.095 Uiso 1 1 calc R U . . .
H41C H -0.0099 0.1214 0.5681 0.095 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 C14 1.7523(17) . ?
S1 C30 1.8093(19) . ?
O1 C1 1.3630(19) . ?
O1 C18 1.450(2) . ?
N1 C17 1.145(2) . ?
C1 C2 1.393(2) . ?
C1 C7 1.409(2) . ?
C2 C3 1.383(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(2) . ?
C3 H3 0.9500 . ?
C4 C8 1.410(2) . ?
C4 C5 1.455(2) . ?
C5 C10 1.398(2) . ?
C5 C6 1.400(2) . ?
C6 C7 1.376(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.423(2) . ?
C8 C17 1.425(3) . ?
C9 C10 1.410(2) . ?
C9 C11 1.468(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(2) . ?
C11 C16 1.401(2) . ?
C12 C13 1.381(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(2) . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.508(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.524(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.507(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.518(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.521(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.526(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.519(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.520(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.522(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.519(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.519(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.517(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 S1 C30 104.60(8) . . ?
C1 O1 C18 117.95(13) . . ?
O1 C1 C2 120.57(15) . . ?
O1 C1 C7 111.54(15) . . ?
C2 C1 C7 127.88(16) . . ?
C3 C2 C1 128.43(16) . . ?
C3 C2 H2 115.8 . . ?
C1 C2 H2 115.8 . . ?
C2 C3 C4 130.44(17) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 H3 114.8 . . ?
C3 C4 C8 125.60(16) . . ?
C3 C4 C5 127.63(16) . . ?
C8 C4 C5 106.76(14) . . ?
C10 C5 C6 126.83(16) . . ?
C10 C5 C4 107.10(15) . . ?
C6 C5 C4 126.06(15) . . ?
C7 C6 C5 130.24(17) . . ?
C7 C6 H6 114.9 . . ?
C5 C6 H6 114.9 . . ?
C6 C7 C1 129.31(17) . . ?
C6 C7 H7 115.3 . . ?
C1 C7 H7 115.3 . . ?
C4 C8 C9 109.36(15) . . ?
C4 C8 C17 121.75(15) . . ?
C9 C8 C17 128.82(16) . . ?
C10 C9 C8 106.67(15) . . ?
C10 C9 C11 126.24(15) . . ?
C8 C9 C11 127.07(16) . . ?
C5 C10 C9 110.11(15) . . ?
C5 C10 H10 124.9 . . ?
C9 C10 H10 124.9 . . ?
C12 C11 C16 116.62(16) . . ?
C12 C11 C9 121.99(15) . . ?
C16 C11 C9 121.39(16) . . ?
C13 C12 C11 121.71(16) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 121.18(17) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 117.95(16) . . ?
C15 C14 S1 126.29(14) . . ?
C13 C14 S1 115.76(13) . . ?
C16 C15 C14 120.53(16) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 122.01(16) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
N1 C17 C8 176.86(19) . . ?
O1 C18 C19 109.52(14) . . ?
O1 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
O1 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 109.43(15) . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 114.08(15) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 112.81(15) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.23(15) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 114.13(15) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 113.39(15) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 114.29(16) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 114.15(18) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 114.52(18) . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 114.0(2) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 S1 108.70(13) . . ?
C31 C30 H30A 110.0 . . ?
S1 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
S1 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 C32 115.11(16) . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 112.34(15) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 114.26(16) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 113.25(16) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 113.91(16) . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 113.80(16) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 113.89(16) . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 114.09(16) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 113.79(17) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 113.91(18) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 O1 C1 C2 0.5(2) . . . . ?
C18 O1 C1 C7 179.53(14) . . . . ?
O1 C1 C2 C3 -179.84(17) . . . . ?
C7 C1 C2 C3 1.3(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C8 179.11(18) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C10 179.43(17) . . . . ?
C8 C4 C5 C10 0.42(19) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C8 C4 C5 C6 -178.32(17) . . . . ?
C10 C5 C6 C7 -179.12(18) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C5 C6 C7 C1 0.2(3) . . . . ?
O1 C1 C7 C6 -179.42(17) . . . . ?
C2 C1 C7 C6 -0.4(3) . . . . ?
C3 C4 C8 C9 -179.30(16) . . . . ?
C5 C4 C8 C9 -0.27(19) . . . . ?
C3 C4 C8 C17 -2.1(3) . . . . ?
C5 C4 C8 C17 176.96(16) . . . . ?
C4 C8 C9 C10 0.01(19) . . . . ?
C17 C8 C9 C10 -176.97(17) . . . . ?
C4 C8 C9 C11 178.31(15) . . . . ?
C17 C8 C9 C11 1.3(3) . . . . ?
C6 C5 C10 C9 178.30(17) . . . . ?
C4 C5 C10 C9 -0.43(19) . . . . ?
C8 C9 C10 C5 0.27(19) . . . . ?
C11 C9 C10 C5 -178.05(16) . . . . ?
C10 C9 C11 C12 -172.25(17) . . . . ?
C8 C9 C11 C12 9.8(3) . . . . ?
C10 C9 C11 C16 7.4(3) . . . . ?
C8 C9 C11 C16 -170.58(16) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C9 C11 C12 C13 -179.94(16) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C12 C13 C14 S1 -179.38(14) . . . . ?
C30 S1 C14 C15 -5.91(18) . . . . ?
C30 S1 C14 C13 173.86(13) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
S1 C14 C15 C16 179.44(13) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C12 C11 C16 C15 -0.3(2) . . . . ?
C9 C11 C16 C15 -179.99(15) . . . . ?
C1 O1 C18 C19 178.08(14) . . . . ?
O1 C18 C19 C20 171.94(14) . . . . ?
C18 C19 C20 C21 -179.11(15) . . . . ?
C19 C20 C21 C22 177.20(15) . . . . ?
C20 C21 C22 C23 -178.25(15) . . . . ?
C21 C22 C23 C24 -179.17(15) . . . . ?
C22 C23 C24 C25 177.42(15) . . . . ?
C23 C24 C25 C26 -176.84(16) . . . . ?
C24 C25 C26 C27 -179.26(17) . . . . ?
C25 C26 C27 C28 -66.0(3) . . . . ?
C26 C27 C28 C29 -177.3(2) . . . . ?
C14 S1 C30 C31 176.30(12) . . . . ?
S1 C30 C31 C32 62.47(19) . . . . ?
C30 C31 C32 C33 178.99(15) . . . . ?
C31 C32 C33 C34 179.64(16) . . . . ?
C32 C33 C34 C35 -178.87(15) . . . . ?
C33 C34 C35 C36 -179.93(16) . . . . ?
C34 C35 C36 C37 178.47(16) . . . . ?
C35 C36 C37 C38 -177.95(16) . . . . ?
C36 C37 C38 C39 179.36(16) . . . . ?
C37 C38 C39 C40 -178.64(17) . . . . ?
C38 C39 C40 C41 179.89(18) . . . . ?

_refine_diff_density_max         0.200
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_s2822lm
_database_code_depnum_ccdc_archive 'CCDC 2242094'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University Stuttgart
Germany
;
_audit_update_record             
;
2023-02-15 deposited with the CCDC.	2023-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'compound 12S-AzCN-PhO12'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H59 N O S'
_chemical_formula_sum            'C41 H59 N O S'
_chemical_formula_weight         613.95

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   36.366(2)
_cell_length_b                   14.4460(8)
_cell_length_c                   6.8454(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.421(4)
_cell_angle_gamma                90
_cell_volume                     3596.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4643
_cell_measurement_theta_min      1.120
_cell_measurement_theta_max      26.498

_exptl_crystal_description       plate
_exptl_crystal_colour            red-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50591
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.120
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7321
_reflns_number_gt                4643
_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       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_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)+(0.0634P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7321
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.62036(2) 0.15040(4) -0.09130(8) 0.02228(15) Uani 1 1 d . . . . .
O1 O 0.28312(4) 0.11786(10) 0.3299(2) 0.0265(4) Uani 1 1 d . . . . .
C1 C 0.44832(5) 0.10170(13) -0.0780(3) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.41992(5) 0.03157(13) -0.3884(3) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.43161(6) 0.13236(13) 0.0970(3) 0.0174(5) Uani 1 1 d . . . . .
C3 C 0.46023(5) 0.16172(14) 0.2227(3) 0.0194(5) Uani 1 1 d . . . . .
H3 H 0.4570 0.1851 0.3511 0.023 Uiso 1 1 calc R U . . .
C4 C 0.49403(5) 0.15125(13) 0.1303(3) 0.0166(4) Uani 1 1 d . . . . .
C5 C 0.48695(6) 0.11258(13) -0.0636(3) 0.0168(5) Uani 1 1 d . . . . .
C6 C 0.51243(5) 0.08867(13) -0.2041(3) 0.0172(5) Uani 1 1 d . . . . .
H6 H 0.5024 0.0615 -0.3191 0.021 Uiso 1 1 calc R U . . .
C7 C 0.55049(5) 0.09831(13) -0.2026(3) 0.0169(5) Uani 1 1 d . . . . .
H7 H 0.5628 0.0766 -0.3156 0.020 Uiso 1 1 calc R U . . .
C8 C 0.57296(5) 0.13583(13) -0.0563(3) 0.0184(5) Uani 1 1 d . . . . .
C9 C 0.56262(6) 0.16701(13) 0.1299(3) 0.0183(5) Uani 1 1 d . . . . .
H9 H 0.5823 0.1872 0.2112 0.022 Uiso 1 1 calc R U . . .
C10 C 0.52848(6) 0.17280(13) 0.2122(3) 0.0182(5) Uani 1 1 d . . . . .
H10 H 0.5281 0.1945 0.3432 0.022 Uiso 1 1 calc R U . . .
C11 C 0.39269(6) 0.13311(13) 0.1491(3) 0.0178(5) Uani 1 1 d . . . . .
C12 C 0.36504(6) 0.08942(14) 0.0381(3) 0.0218(5) Uani 1 1 d . . . . .
H12 H 0.3712 0.0609 -0.0824 0.026 Uiso 1 1 calc R U . . .
C13 C 0.32916(6) 0.08726(14) 0.1011(3) 0.0228(5) Uani 1 1 d . . . . .
H13 H 0.3110 0.0572 0.0236 0.027 Uiso 1 1 calc R U . . .
C14 C 0.31921(6) 0.12838(14) 0.2761(3) 0.0212(5) Uani 1 1 d . . . . .
C15 C 0.34567(6) 0.17490(14) 0.3844(3) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.3392 0.2052 0.5024 0.028 Uiso 1 1 calc R U . . .
C16 C 0.38156(6) 0.17706(14) 0.3201(3) 0.0223(5) Uani 1 1 d . . . . .
H16 H 0.3994 0.2098 0.3953 0.027 Uiso 1 1 calc R U . . .
C17 C 0.43150(6) 0.06372(14) -0.2483(3) 0.0192(5) Uani 1 1 d . . . . .
C18 C 0.62959(5) 0.11268(14) -0.3375(3) 0.0192(5) Uani 1 1 d . . . . .
H18A H 0.6253 0.0452 -0.3496 0.023 Uiso 1 1 calc R U . . .
H18B H 0.6131 0.1450 -0.4310 0.023 Uiso 1 1 calc R U . . .
C19 C 0.66949(5) 0.13542(15) -0.3810(3) 0.0217(5) Uani 1 1 d . . . . .
H19A H 0.6734 0.2028 -0.3656 0.026 Uiso 1 1 calc R U . . .
H19B H 0.6856 0.1032 -0.2856 0.026 Uiso 1 1 calc R U . . .
C20 C 0.68004(6) 0.10669(15) -0.5865(3) 0.0222(5) Uani 1 1 d . . . . .
H20A H 0.6785 0.0385 -0.5973 0.027 Uiso 1 1 calc R U . . .
H20B H 0.6622 0.1336 -0.6806 0.027 Uiso 1 1 calc R U . . .
C21 C 0.71855(6) 0.13776(15) -0.6402(3) 0.0221(5) Uani 1 1 d . . . . .
H21A H 0.7362 0.1127 -0.5429 0.027 Uiso 1 1 calc R U . . .
H21B H 0.7197 0.2061 -0.6331 0.027 Uiso 1 1 calc R U . . .
C22 C 0.73028(6) 0.10715(15) -0.8429(3) 0.0227(5) Uani 1 1 d . . . . .
H22A H 0.7299 0.0387 -0.8483 0.027 Uiso 1 1 calc R U . . .
H22B H 0.7121 0.1303 -0.9395 0.027 Uiso 1 1 calc R U . . .
C23 C 0.76821(6) 0.14057(15) -0.9015(3) 0.0238(5) Uani 1 1 d . . . . .
H23A H 0.7865 0.1175 -0.8051 0.029 Uiso 1 1 calc R U . . .
H23B H 0.7686 0.2091 -0.8967 0.029 Uiso 1 1 calc R U . . .
C24 C 0.77961(6) 0.10932(15) -1.1041(3) 0.0244(5) Uani 1 1 d . . . . .
H24A H 0.7784 0.0409 -1.1100 0.029 Uiso 1 1 calc R U . . .
H24B H 0.7617 0.1339 -1.2008 0.029 Uiso 1 1 calc R U . . .
C25 C 0.81789(6) 0.14011(15) -1.1612(3) 0.0243(5) Uani 1 1 d . . . . .
H25A H 0.8358 0.1157 -1.0643 0.029 Uiso 1 1 calc R U . . .
H25B H 0.8190 0.2085 -1.1560 0.029 Uiso 1 1 calc R U . . .
C26 C 0.82918(6) 0.10843(16) -1.3633(3) 0.0256(5) Uani 1 1 d . . . . .
H26A H 0.8114 0.1332 -1.4599 0.031 Uiso 1 1 calc R U . . .
H26B H 0.8278 0.0400 -1.3686 0.031 Uiso 1 1 calc R U . . .
C27 C 0.86762(6) 0.13810(16) -1.4220(3) 0.0276(5) Uani 1 1 d . . . . .
H27A H 0.8692 0.2065 -1.4164 0.033 Uiso 1 1 calc R U . . .
H27B H 0.8855 0.1129 -1.3264 0.033 Uiso 1 1 calc R U . . .
C28 C 0.87822(6) 0.10635(18) -1.6244(3) 0.0351(6) Uani 1 1 d . . . . .
H28A H 0.8603 0.1319 -1.7200 0.042 Uiso 1 1 calc R U . . .
H28B H 0.8765 0.0380 -1.6301 0.042 Uiso 1 1 calc R U . . .
C29 C 0.91675(7) 0.1352(2) -1.6842(4) 0.0520(8) Uani 1 1 d . . . . .
H29A H 0.9189 0.2027 -1.6767 0.078 Uiso 1 1 calc R U . . .
H29B H 0.9213 0.1149 -1.8184 0.078 Uiso 1 1 calc R U . . .
H29C H 0.9348 0.1066 -1.5960 0.078 Uiso 1 1 calc R U . . .
C30 C 0.27342(6) 0.14903(15) 0.5222(3) 0.0245(5) Uani 1 1 d . . . . .
H30A H 0.2742 0.2175 0.5282 0.029 Uiso 1 1 calc R U . . .
H30B H 0.2910 0.1242 0.6200 0.029 Uiso 1 1 calc R U . . .
C31 C 0.23523(6) 0.11504(15) 0.5651(3) 0.0244(5) Uani 1 1 d . . . . .
H31A H 0.2348 0.0466 0.5578 0.029 Uiso 1 1 calc R U . . .
H31B H 0.2180 0.1392 0.4646 0.029 Uiso 1 1 calc R U . . .
C32 C 0.22233(6) 0.14549(15) 0.7663(3) 0.0247(5) Uani 1 1 d . . . . .
H32A H 0.2399 0.1224 0.8660 0.030 Uiso 1 1 calc R U . . .
H32B H 0.2225 0.2140 0.7723 0.030 Uiso 1 1 calc R U . . .
C33 C 0.18405(6) 0.11104(15) 0.8163(3) 0.0248(5) Uani 1 1 d . . . . .
H33A H 0.1839 0.0426 0.8103 0.030 Uiso 1 1 calc R U . . .
H33B H 0.1664 0.1341 0.7166 0.030 Uiso 1 1 calc R U . . .
C34 C 0.17116(6) 0.14140(15) 1.0170(3) 0.0260(5) Uani 1 1 d . . . . .
H34A H 0.1885 0.1172 1.1167 0.031 Uiso 1 1 calc R U . . .
H34B H 0.1719 0.2098 1.0237 0.031 Uiso 1 1 calc R U . . .
C35 C 0.13264(6) 0.10909(16) 1.0671(3) 0.0257(5) Uani 1 1 d . . . . .
H35A H 0.1317 0.0407 1.0592 0.031 Uiso 1 1 calc R U . . .
H35B H 0.1151 0.1340 0.9689 0.031 Uiso 1 1 calc R U . . .
C36 C 0.12042(6) 0.13911(16) 1.2696(3) 0.0270(5) Uani 1 1 d . . . . .
H36A H 0.1378 0.1133 1.3673 0.032 Uiso 1 1 calc R U . . .
H36B H 0.1219 0.2074 1.2778 0.032 Uiso 1 1 calc R U . . .
C37 C 0.08184(6) 0.10955(16) 1.3233(3) 0.0287(5) Uani 1 1 d . . . . .
H37A H 0.0801 0.0413 1.3136 0.034 Uiso 1 1 calc R U . . .
H37B H 0.0643 0.1363 1.2276 0.034 Uiso 1 1 calc R U . . .
C38 C 0.07066(6) 0.13897(16) 1.5271(3) 0.0301(6) Uani 1 1 d . . . . .
H38A H 0.0880 0.1109 1.6223 0.036 Uiso 1 1 calc R U . . .
H38B H 0.0732 0.2070 1.5372 0.036 Uiso 1 1 calc R U . . .
C39 C 0.03206(6) 0.11298(17) 1.5842(3) 0.0330(6) Uani 1 1 d . . . . .
H39A H 0.0291 0.0452 1.5703 0.040 Uiso 1 1 calc R U . . .
H39B H 0.0146 0.1429 1.4924 0.040 Uiso 1 1 calc R U . . .
C40 C 0.02216(8) 0.1402(2) 1.7898(4) 0.0607(9) Uani 1 1 d . . . . .
H40A H 0.0396 0.1095 1.8809 0.073 Uiso 1 1 calc R U . . .
H40B H 0.0257 0.2079 1.8037 0.073 Uiso 1 1 calc R U . . .
C41 C -0.01622(8) 0.1170(2) 1.8511(4) 0.0711(10) Uani 1 1 d . . . . .
H41A H -0.0338 0.1485 1.7649 0.107 Uiso 1 1 calc R U . . .
H41B H -0.0200 0.1373 1.9860 0.107 Uiso 1 1 calc R U . . .
H41C H -0.0199 0.0499 1.8425 0.107 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 C8 1.755(2) . ?
S1 C18 1.8052(19) . ?
O1 C14 1.374(2) . ?
O1 C30 1.438(2) . ?
C1 C5 1.416(3) . ?
C1 C2 1.418(3) . ?
C1 C17 1.423(3) . ?
N1 C17 1.144(2) . ?
C2 C3 1.411(3) . ?
C2 C11 1.462(3) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C10 1.404(3) . ?
C4 C5 1.461(3) . ?
C5 C6 1.384(3) . ?
C6 C7 1.391(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(3) . ?
C9 C10 1.369(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.394(3) . ?
C11 C12 1.406(3) . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.519(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.519(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.516(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.516(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.519(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.512(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.521(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.504(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.519(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.518(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.522(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.514(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.516(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.507(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.508(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.498(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 S1 C18 106.32(9) . . ?
C14 O1 C30 116.87(15) . . ?
C5 C1 C2 109.74(17) . . ?
C5 C1 C17 121.33(18) . . ?
C2 C1 C17 128.93(19) . . ?
C3 C2 C1 106.88(18) . . ?
C3 C2 C11 124.05(18) . . ?
C1 C2 C11 129.05(18) . . ?
C4 C3 C2 109.82(17) . . ?
C4 C3 H3 125.1 . . ?
C2 C3 H3 125.1 . . ?
C3 C4 C10 125.56(18) . . ?
C3 C4 C5 107.68(17) . . ?
C10 C4 C5 126.75(18) . . ?
C6 C5 C1 126.36(18) . . ?
C6 C5 C4 127.75(18) . . ?
C1 C5 C4 105.87(17) . . ?
C5 C6 C7 129.86(19) . . ?
C5 C6 H6 115.1 . . ?
C7 C6 H6 115.1 . . ?
C6 C7 C8 128.37(19) . . ?
C6 C7 H7 115.8 . . ?
C8 C7 H7 115.8 . . ?
C7 C8 C9 127.97(19) . . ?
C7 C8 S1 121.22(15) . . ?
C9 C8 S1 110.80(15) . . ?
C10 C9 C8 129.92(19) . . ?
C10 C9 H9 115.0 . . ?
C8 C9 H9 115.0 . . ?
C9 C10 C4 129.15(19) . . ?
C9 C10 H10 115.4 . . ?
C4 C10 H10 115.4 . . ?
C16 C11 C12 116.58(19) . . ?
C16 C11 C2 119.71(18) . . ?
C12 C11 C2 123.69(18) . . ?
C13 C12 C11 121.08(19) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.95(19) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
O1 C14 C15 124.87(19) . . ?
O1 C14 C13 116.08(18) . . ?
C15 C14 C13 119.05(19) . . ?
C16 C15 C14 119.67(19) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 122.57(19) . . ?
C15 C16 H16 118.7 . . ?
C11 C16 H16 118.7 . . ?
N1 C17 C1 176.1(2) . . ?
C19 C18 S1 107.58(13) . . ?
C19 C18 H18A 110.2 . . ?
S1 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
S1 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C20 C19 C18 111.74(16) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 112.54(17) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 113.62(17) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 114.22(17) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 113.66(17) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 113.93(17) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 113.71(17) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 114.34(17) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 113.48(18) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 113.9(2) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 108.04(17) . . ?
O1 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
O1 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C30 C31 C32 111.91(17) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 113.43(17) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 113.46(18) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 114.00(18) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 113.22(18) . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 114.71(18) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 113.53(18) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 115.16(19) . . ?
C39 C38 H38A 108.5 . . ?
C37 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C38 C39 C40 114.0(2) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 115.6(2) . . ?
C41 C40 H40A 108.4 . . ?
C39 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C39 C40 H40B 108.4 . . ?
H40A C40 H40B 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.7(2) . . . . ?
C17 C1 C2 C3 178.5(2) . . . . ?
C5 C1 C2 C11 -179.14(18) . . . . ?
C17 C1 C2 C11 0.0(4) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C11 C2 C3 C4 179.29(17) . . . . ?
C2 C3 C4 C10 -179.47(19) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C2 C1 C5 C6 178.76(18) . . . . ?
C17 C1 C5 C6 -0.5(3) . . . . ?
C2 C1 C5 C4 0.4(2) . . . . ?
C17 C1 C5 C4 -178.88(18) . . . . ?
C3 C4 C5 C6 -178.29(19) . . . . ?
C10 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 C1 0.1(2) . . . . ?
C10 C4 C5 C1 179.04(19) . . . . ?
C1 C5 C6 C7 178.92(19) . . . . ?
C4 C5 C6 C7 -3.0(3) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C9 4.8(4) . . . . ?
C6 C7 C8 S1 -174.67(16) . . . . ?
C18 S1 C8 C7 1.93(19) . . . . ?
C18 S1 C8 C9 -177.59(14) . . . . ?
C7 C8 C9 C10 -3.3(4) . . . . ?
S1 C8 C9 C10 176.17(18) . . . . ?
C8 C9 C10 C4 -1.9(4) . . . . ?
C3 C4 C10 C9 -178.0(2) . . . . ?
C5 C4 C10 C9 3.2(3) . . . . ?
C3 C2 C11 C16 9.8(3) . . . . ?
C1 C2 C11 C16 -172.0(2) . . . . ?
C3 C2 C11 C12 -168.60(19) . . . . ?
C1 C2 C11 C12 9.6(3) . . . . ?
C16 C11 C12 C13 -2.7(3) . . . . ?
C2 C11 C12 C13 175.68(19) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C30 O1 C14 C15 -7.0(3) . . . . ?
C30 O1 C14 C13 171.90(18) . . . . ?
C12 C13 C14 O1 -176.67(18) . . . . ?
C12 C13 C14 C15 2.3(3) . . . . ?
O1 C14 C15 C16 176.81(19) . . . . ?
C13 C14 C15 C16 -2.1(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 3.0(3) . . . . ?
C2 C11 C16 C15 -175.49(19) . . . . ?
C8 S1 C18 C19 173.16(13) . . . . ?
S1 C18 C19 C20 -179.70(14) . . . . ?
C18 C19 C20 C21 174.03(17) . . . . ?
C19 C20 C21 C22 178.10(18) . . . . ?
C20 C21 C22 C23 177.97(17) . . . . ?
C21 C22 C23 C24 179.88(18) . . . . ?
C22 C23 C24 C25 -178.33(17) . . . . ?
C23 C24 C25 C26 179.78(18) . . . . ?
C24 C25 C26 C27 -179.53(18) . . . . ?
C25 C26 C27 C28 -179.61(19) . . . . ?
C26 C27 C28 C29 -179.7(2) . . . . ?
C14 O1 C30 C31 -169.35(16) . . . . ?
O1 C30 C31 C32 -179.53(17) . . . . ?
C30 C31 C32 C33 -179.04(17) . . . . ?
C31 C32 C33 C34 180.00(18) . . . . ?
C32 C33 C34 C35 178.81(18) . . . . ?
C33 C34 C35 C36 179.26(18) . . . . ?
C34 C35 C36 C37 178.96(18) . . . . ?
C35 C36 C37 C38 179.00(19) . . . . ?
C36 C37 C38 C39 178.50(19) . . . . ?
C37 C38 C39 C40 178.0(2) . . . . ?
C38 C39 C40 C41 179.0(2) . . . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.054



