# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_VSD_229_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2ffwsk
_database_code_depnum_ccdc_archive 'CCDC 2247679'
loop_
_audit_author_name
_audit_author_address
'Santhosh Babu Sukumaran'
;National chemcial laboratory Pune
India
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-08-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_mo_VSD_229_0m       
;
PROBLEM: Large Reported Max. (Positive) Residual Density 2.14 eA-3
RESPONSE: This is due to the poor quality diffraction data. Further,
The isopropyl and dichloromethane moieties displayed high thermal disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C110 H130 N2 O6 S4 Si4, 1.5 (C H2 Cl2)'
_chemical_formula_sum            'C111.50 H133 Cl3 N2 O6 S4 Si4'
_chemical_formula_weight         1944.14

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'
Si Si 0.0817 0.0704 '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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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                   14.088(8)
_cell_length_b                   14.889(8)
_cell_length_c                   15.030(9)
_cell_angle_alpha                94.694(17)
_cell_angle_beta                 105.388(16)
_cell_angle_gamma                116.099(14)
_cell_volume                     2657(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1035
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.264
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1044
_exptl_absorpt_correction_T_max  0.1522
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            101734
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.348
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9846
_reflns_number_gt                8278
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1084P)²+8.4447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9846
_refine_ls_number_parameters     716
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2352
_refine_ls_wR_factor_gt          0.2183
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.109
_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 0.68459(8) 0.29607(8) 0.54405(8) 0.0382(3) Uani 1 1 d . . . . .
S2 S 0.60027(8) 0.67966(7) 0.32051(7) 0.0331(3) Uani 1 1 d . . . . .
Si1 Si 0.89301(10) 0.12232(8) 0.77673(7) 0.0318(3) Uani 1 1 d . . . . .
Si2 Si 0.75197(12) 1.06890(8) 0.25698(8) 0.0430(3) Uani 1 1 d . . . . .
O1 O 0.71493(18) 0.47751(17) 0.47741(15) 0.0177(5) Uani 1 1 d . . . . .
O2 O 0.6374(2) 0.4250(3) 0.12855(18) 0.0498(9) Uani 1 1 d . . . . .
O3 O 0.9294(2) 0.3983(2) 0.07642(17) 0.0321(6) Uani 1 1 d . . . . .
N1 N 0.7797(2) 0.4077(2) 0.09875(19) 0.0231(6) Uani 1 1 d . . . . .
C1 C 0.7774(3) 0.4740(2) 0.4205(2) 0.0172(6) Uani 1 1 d . . . . .
C2 C 0.7278(3) 0.4552(3) 0.3222(2) 0.0209(7) Uani 1 1 d . . . . .
H2 H 0.6549 0.4481 0.2965 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7843(3) 0.4471(2) 0.2629(2) 0.0200(7) Uani 1 1 d . . . . .
C4 C 0.8909(3) 0.4550(2) 0.2996(2) 0.0176(6) Uani 1 1 d . . . . .
C5 C 0.9444(3) 0.4778(2) 0.4001(2) 0.0157(6) Uani 1 1 d . . . . .
C6 C 0.8873(3) 0.4900(2) 0.4626(2) 0.0162(6) Uani 1 1 d . . . . .
C7 C 1.0532(3) 0.4845(2) 0.4342(2) 0.0164(6) Uani 1 1 d . . . . .
C8 C 1.0980(3) 0.4639(3) 0.3673(2) 0.0218(7) Uani 1 1 d . . . . .
H8 H 1.1684 0.4651 0.3894 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0440(3) 0.4418(3) 0.2694(2) 0.0228(7) Uani 1 1 d . . . . .
H9 H 1.0781 0.4295 0.2266 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9418(3) 0.4379(2) 0.2359(2) 0.0190(6) Uani 1 1 d . . . . .
C11 C 0.8850(3) 0.4132(3) 0.1311(2) 0.0220(7) Uani 1 1 d . . . . .
C12 C 0.7267(3) 0.4262(3) 0.1591(2) 0.0269(8) Uani 1 1 d . . . . .
C13 C 0.7190(3) 0.3838(3) -0.0057(2) 0.0280(8) Uani 1 1 d . . . . .
H13 H 0.6452 0.3811 -0.0124 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7795(4) 0.4696(4) -0.0513(3) 0.0457(11) Uani 1 1 d . U . . .
H14A H 0.8524 0.4741 -0.0488 0.055 Uiso 1 1 calc R U . . .
H14B H 0.7942 0.5362 -0.0162 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7065(4) 0.4471(5) -0.1542(3) 0.0558(12) Uani 1 1 d . U . . .
H15A H 0.6356 0.4469 -0.1559 0.067 Uiso 1 1 calc R U . . .
H15B H 0.7462 0.5022 -0.1843 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6809(5) 0.3485(5) -0.2073(4) 0.0653(14) Uani 1 1 d . U . . .
H16A H 0.7514 0.3512 -0.2107 0.078 Uiso 1 1 calc R U . . .
H16B H 0.6313 0.3352 -0.2729 0.078 Uiso 1 1 calc R U . . .
C17 C 0.6247(5) 0.2620(5) -0.1633(4) 0.0686(15) Uani 1 1 d . U . . .
H17A H 0.6139 0.1976 -0.1995 0.082 Uiso 1 1 calc R U . . .
H17B H 0.5496 0.2534 -0.1681 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6923(5) 0.2793(4) -0.0576(3) 0.0539(12) Uani 1 1 d . U . . .
H18A H 0.6476 0.2249 -0.0295 0.065 Uiso 1 1 calc R U . . .
H18B H 0.7626 0.2768 -0.0523 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5997(3) 0.4422(2) 0.4330(2) 0.0178(6) Uani 1 1 d . . . . .
C20 C 0.5242(3) 0.3410(3) 0.4298(2) 0.0204(7) Uani 1 1 d . . . . .
C21 C 0.4099(3) 0.3054(3) 0.3801(2) 0.0237(7) Uani 1 1 d . . . . .
H21 H 0.3575 0.2360 0.3750 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3709(3) 0.3674(3) 0.3383(2) 0.0251(7) Uani 1 1 d . . . . .
C23 C 0.4480(3) 0.4702(3) 0.3497(2) 0.0232(7) Uani 1 1 d . . . . .
H23 H 0.4214 0.5148 0.3251 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5628(3) 0.5096(2) 0.3961(2) 0.0185(6) Uani 1 1 d . . . . .
C25 C 0.2482(3) 0.3245(3) 0.2819(3) 0.0362(9) Uani 1 1 d . . . . .
H25A H 0.2382 0.3174 0.2142 0.054 Uiso 1 1 calc R U . . .
H25B H 0.2216 0.3712 0.3011 0.054 Uiso 1 1 calc R U . . .
H25C H 0.2049 0.2570 0.2937 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5548(3) 0.2706(3) 0.4778(3) 0.0339(9) Uani 1 1 d . . . . .
C27 C 0.4923(7) 0.1634(6) 0.4504(6) 0.0364(19) Uani 0.5 1 d . . P A 1
H27 H 0.4232 0.1275 0.3992 0.044 Uiso 0.5 1 calc R U P A 1
C28 C 0.5423(7) 0.1141(6) 0.5063(6) 0.0367(19) Uani 0.5 1 d . . P A 1
H28 H 0.5101 0.0415 0.4971 0.044 Uiso 0.5 1 calc R U P A 1
C27' C 0.4754(6) 0.1939(6) 0.5144(5) 0.0284(15) Uani 0.5 1 d . . P A 2
H27' H 0.3996 0.1793 0.5015 0.034 Uiso 0.5 1 calc R U P A 2
C28' C 0.5250(7) 0.1446(6) 0.5707(5) 0.0296(16) Uani 0.5 1 d . . P A 2
H28' H 0.4874 0.0938 0.6016 0.036 Uiso 0.5 1 calc R U P A 2
C29 C 0.6427(4) 0.1820(3) 0.5758(3) 0.0365(9) Uani 1 1 d . . . . .
C30 C 0.7199(3) 0.1573(3) 0.6352(3) 0.0314(8) Uani 1 1 d . . . . .
C31 C 0.7869(3) 0.1389(3) 0.6872(3) 0.0316(8) Uani 1 1 d . . . . .
C32 C 1.0079(4) 0.1374(4) 0.7273(3) 0.0477(11) Uani 1 1 d . . . . .
H32 H 1.0664 0.1305 0.7764 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9605(5) 0.0507(5) 0.6383(4) 0.0611(14) Uani 1 1 d . . . . .
H33A H 0.9055 0.0578 0.5880 0.092 Uiso 1 1 calc R U . . .
H33B H 0.9242 -0.0161 0.6540 0.092 Uiso 1 1 calc R U . . .
H33C H 1.0219 0.0553 0.6166 0.092 Uiso 1 1 calc R U . . .
C34 C 1.0649(5) 0.2428(4) 0.7034(4) 0.0612(14) Uani 1 1 d . . . . .
H34A H 1.1192 0.2441 0.6733 0.092 Uiso 1 1 calc R U . . .
H34B H 1.1039 0.2969 0.7618 0.092 Uiso 1 1 calc R U . . .
H34C H 1.0080 0.2542 0.6599 0.092 Uiso 1 1 calc R U . . .
C35 C 0.9427(4) 0.2235(3) 0.8875(3) 0.0411(10) Uani 1 1 d . . . . .
H35 H 0.8798 0.2015 0.9139 0.049 Uiso 1 1 calc R U . . .
C36 C 0.9673(4) 0.3290(3) 0.8681(3) 0.0372(9) Uani 1 1 d . U . . .
H36A H 1.0370 0.3590 0.8532 0.056 Uiso 1 1 calc R U . . .
H36B H 0.9756 0.3738 0.9243 0.056 Uiso 1 1 calc R U . . .
H36C H 0.9053 0.3220 0.8143 0.056 Uiso 1 1 calc R U . . .
C37 C 1.0450(6) 0.2328(5) 0.9654(4) 0.0797(19) Uani 1 1 d . U . . .
H37A H 1.1077 0.2511 0.9414 0.120 Uiso 1 1 calc R U . . .
H37B H 1.0256 0.1670 0.9838 0.120 Uiso 1 1 calc R U . . .
H37C H 1.0667 0.2863 1.0208 0.120 Uiso 1 1 calc R U . . .
C38 C 0.8179(5) -0.0122(4) 0.7940(3) 0.0540(13) Uani 1 1 d . . . . .
H38 H 0.7871 -0.0597 0.7304 0.065 Uiso 1 1 calc R U . . .
C39 C 0.8941(7) -0.0441(4) 0.8605(4) 0.083(2) Uani 1 1 d . . . . .
H39A H 0.8518 -0.1173 0.8591 0.124 Uiso 1 1 calc R U . . .
H39B H 0.9212 -0.0036 0.9252 0.124 Uiso 1 1 calc R U . . .
H39C H 0.9582 -0.0320 0.8398 0.124 Uiso 1 1 calc R U . . .
C40 C 0.7164(6) -0.0295(5) 0.8248(5) 0.084(2) Uani 1 1 d . . . . .
H40A H 0.6653 -0.0146 0.7780 0.126 Uiso 1 1 calc R U . . .
H40B H 0.7424 0.0162 0.8868 0.126 Uiso 1 1 calc R U . . .
H40C H 0.6769 -0.1011 0.8292 0.126 Uiso 1 1 calc R U . . .
C41 C 0.6402(3) 0.6182(3) 0.4040(2) 0.0218(7) Uani 1 1 d . . . . .
C42 C 0.7384(3) 0.6863(3) 0.4729(3) 0.0304(8) Uani 1 1 d . . . . .
H42 H 0.7745 0.6672 0.5249 0.036 Uiso 1 1 calc R U . . .
C43 C 0.7819(3) 0.7881(3) 0.4601(3) 0.0317(8) Uani 1 1 d . . . . .
H43 H 0.8497 0.8440 0.5026 0.038 Uiso 1 1 calc R U . . .
C44 C 0.7163(3) 0.7975(3) 0.3803(3) 0.0272(7) Uani 1 1 d . . . . .
C45 C 0.7305(3) 0.8863(3) 0.3437(3) 0.0310(8) Uani 1 1 d . . . . .
C46 C 0.7385(3) 0.9591(3) 0.3106(3) 0.0323(8) Uani 1 1 d . . . . .
C47 C 0.8645(11) 1.1876(16) 0.3358(8) 0.0336(13) Uani 0.5 1 d D U P B 1
H47 H 0.8586 1.2459 0.3108 0.040 Uiso 0.5 1 calc R U P B 1
C48 C 0.8830(9) 1.2080(8) 0.4392(7) 0.034(2) Uani 0.4 1 d D U P B 1
H48A H 0.8210 1.2157 0.4497 0.052 Uiso 0.4 1 calc R U P B 1
H48B H 0.9538 1.2712 0.4717 0.052 Uiso 0.4 1 calc R U P B 1
H48C H 0.8863 1.1503 0.4643 0.052 Uiso 0.4 1 calc R U P B 1
C49 C 0.9713(8) 1.1830(9) 0.3198(9) 0.041(2) Uani 0.4 1 d D . P B 1
H49A H 0.9661 1.1817 0.2534 0.061 Uiso 0.4 1 calc R U P B 1
H49B H 0.9721 1.1207 0.3357 0.061 Uiso 0.4 1 calc R U P B 1
H49C H 1.0406 1.2436 0.3607 0.061 Uiso 0.4 1 calc R U P B 1
C50 C 0.8334(11) 1.0603(8) 0.1673(8) 0.048(3) Uani 0.5 1 d D . P B 1
H50 H 0.9045 1.0652 0.2093 0.058 Uiso 0.5 1 calc R U P B 1
C51 C 0.8725(9) 1.1483(7) 0.1203(7) 0.049(2) Uani 0.5 1 d . U P B 1
H51A H 0.9228 1.1431 0.0884 0.073 Uiso 0.5 1 calc R U P B 1
H51B H 0.9126 1.2132 0.1681 0.073 Uiso 0.5 1 calc R U P B 1
H51C H 0.8075 1.1460 0.0735 0.073 Uiso 0.5 1 calc R U P B 1
C52 C 0.7763(8) 0.9565(7) 0.0983(7) 0.074(2) Uani 0.7 1 d D U P B 1
H52A H 0.6971 0.9363 0.0665 0.110 Uiso 0.7 1 calc R U P B 1
H52B H 0.7815 0.9050 0.1329 0.110 Uiso 0.7 1 calc R U P B 1
H52C H 0.8134 0.9613 0.0508 0.110 Uiso 0.7 1 calc R U P B 1
C53 C 0.6112(11) 1.0691(9) 0.2406(9) 0.052(2) Uani 0.5 1 d D U P B 1
H53 H 0.5522 1.0230 0.1792 0.063 Uiso 0.5 1 calc R U P B 1
C54 C 0.6231(9) 1.1865(8) 0.2558(9) 0.054(3) Uani 0.5 1 d . . P B 1
H54A H 0.6393 1.2161 0.2023 0.081 Uiso 0.5 1 calc R U P B 1
H54B H 0.6843 1.2303 0.3148 0.081 Uiso 0.5 1 calc R U P B 1
H54C H 0.5527 1.1819 0.2593 0.081 Uiso 0.5 1 calc R U P B 1
C55 C 0.5666(10) 1.0401(9) 0.3365(8) 0.061(2) Uani 0.5 1 d D . P B 1
H55A H 0.5023 1.0519 0.3312 0.092 Uiso 0.5 1 calc R U P B 1
H55B H 0.6279 1.0841 0.3953 0.092 Uiso 0.5 1 calc R U P B 1
H55C H 0.5442 0.9679 0.3370 0.092 Uiso 0.5 1 calc R U P B 1
C47' C 0.8665(12) 1.1910(16) 0.3531(9) 0.0336(13) Uani 0.5 1 d . U P B 2
H47' H 0.8806 1.2510 0.3230 0.040 Uiso 0.5 1 calc R U P B 2
C48' C 0.8117(8) 1.2005(7) 0.4258(6) 0.0463(18) Uani 0.6 1 d D U P B 2
H48D H 0.7456 1.2078 0.3951 0.069 Uiso 0.6 1 calc R U P B 2
H48E H 0.8654 1.2610 0.4773 0.069 Uiso 0.6 1 calc R U P B 2
H48F H 0.7888 1.1388 0.4514 0.069 Uiso 0.6 1 calc R U P B 2
C49' C 0.9758(6) 1.1967(6) 0.3985(6) 0.0438(17) Uani 0.6 1 d D . P B 2
H49D H 1.0116 1.1963 0.3508 0.066 Uiso 0.6 1 calc R U P B 2
H49E H 0.9648 1.1375 0.4268 0.066 Uiso 0.6 1 calc R U P B 2
H49F H 1.0239 1.2602 0.4479 0.066 Uiso 0.6 1 calc R U P B 2
C50' C 0.7369(9) 1.0370(8) 0.1333(7) 0.048(2) Uani 0.5 1 d D . P B 2
H50' H 0.6738 0.9685 0.0947 0.058 Uiso 0.5 1 calc R U P B 2
C51' C 0.7552(12) 1.1295(10) 0.0877(9) 0.070(3) Uani 0.5 1 d D U P B 2
H51D H 0.7538 1.1119 0.0229 0.104 Uiso 0.5 1 calc R U P B 2
H51E H 0.8281 1.1884 0.1250 0.104 Uiso 0.5 1 calc R U P B 2
H51F H 0.6955 1.1470 0.0861 0.104 Uiso 0.5 1 calc R U P B 2
C52' C 0.854(2) 1.044(2) 0.178(2) 0.074(2) Uani 0.3 1 d D U P B 2
H52D H 0.8821 1.0316 0.1282 0.110 Uiso 0.3 1 calc R U P B 2
H52E H 0.8468 0.9919 0.2161 0.110 Uiso 0.3 1 calc R U P B 2
H52F H 0.9069 1.1124 0.2196 0.110 Uiso 0.3 1 calc R U P B 2
C53' C 0.6265(9) 1.0611(8) 0.1907(8) 0.052(2) Uani 0.5 1 d D U P B 2
H53' H 0.5715 0.9993 0.1381 0.063 Uiso 0.5 1 calc R U P B 2
C54' C 0.6339(8) 1.1671(7) 0.1824(8) 0.053(3) Uani 0.5 1 d . . P B 2
H54D H 0.6661 1.1912 0.1332 0.079 Uiso 0.5 1 calc R U P B 2
H54E H 0.6817 1.2168 0.2433 0.079 Uiso 0.5 1 calc R U P B 2
H54F H 0.5585 1.1603 0.1656 0.079 Uiso 0.5 1 calc R U P B 2
C55' C 0.6006(11) 1.0770(11) 0.2726(9) 0.061(2) Uani 0.5 1 d D . P B 2
H55D H 0.5246 1.0235 0.2646 0.092 Uiso 0.5 1 calc R U P B 2
H55E H 0.6047 1.1446 0.2831 0.092 Uiso 0.5 1 calc R U P B 2
H55F H 0.6545 1.0739 0.3274 0.092 Uiso 0.5 1 calc R U P B 2
C57 C 0.3929(10) 0.3831(9) 0.0287(8) 0.063(3) Uani 0.5 1 d D U P C 1
H57A H 0.4708 0.4378 0.0633 0.076 Uiso 0.5 1 calc R U P C 1
H57B H 0.3427 0.4136 0.0267 0.076 Uiso 0.5 1 calc R U P C 1
Cl1 Cl 0.3820(4) 0.3406(3) -0.0852(3) 0.0919(11) Uani 0.5 1 d D U P C 1
Cl2 Cl 0.3591(4) 0.2882(4) 0.0891(3) 0.1139(17) Uani 0.5 1 d D U P C 1
C57' C 0.402(2) 0.354(3) -0.0077(13) 0.087(9) Uani 0.25 1 d D U P D 2
H57C H 0.4610 0.4236 -0.0061 0.104 Uiso 0.25 1 calc R U P D 2
H57D H 0.4349 0.3078 -0.0091 0.104 Uiso 0.25 1 calc R U P D 2
Cl1' Cl 0.2990(11) 0.3166(10) -0.1081(8) 0.128(3) Uani 0.25 1 d D U P D 2
Cl2' Cl 0.3766(10) 0.3611(11) 0.0954(9) 0.128(4) Uani 0.25 1 d D U P D 2


_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 C26 1.686(4) . ?
S1 C29 1.692(4) . ?
S2 C41 1.731(3) . ?
S2 C44 1.731(4) . ?
Si1 C31 1.848(4) . ?
Si1 C38 1.888(5) . ?
Si1 C32 1.888(5) . ?
Si1 C35 1.891(4) . ?
Si2 C53' 1.730(11) . ?
Si2 C47 1.799(17) . ?
Si2 C50' 1.813(10) . ?
Si2 C46 1.838(4) . ?
Si2 C53 1.934(13) . ?
Si2 C47' 1.936(17) . ?
Si2 C50 2.017(12) . ?
Si2 C52' 2.21(3) . ?
Si2 C55' 2.259(12) . ?
O1 C1 1.392(4) . ?
O1 C19 1.405(4) . ?
O2 C12 1.211(5) . ?
O3 C11 1.217(4) . ?
N1 C11 1.396(4) . ?
N1 C12 1.399(4) . ?
N1 C13 1.500(4) . ?
C1 C2 1.401(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.373(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(5) . ?
C3 C12 1.488(5) . ?
C4 C10 1.408(4) . ?
C4 C5 1.432(4) . ?
C5 C7 1.437(4) . ?
C5 C6 1.437(4) . ?
C6 C7 1.478(4) 2_766 ?
C7 C8 1.399(4) . ?
C7 C6 1.478(4) 2_766 ?
C8 C9 1.400(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.494(4) . ?
C13 C18 1.518(6) . ?
C13 C14 1.524(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.526(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.454(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.498(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.553(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.398(5) . ?
C19 C24 1.407(5) . ?
C20 C21 1.407(5) . ?
C20 C26 1.470(5) . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(5) . ?
C22 C25 1.509(5) . ?
C23 C24 1.395(5) . ?
C23 H23 0.9500 . ?
C24 C41 1.472(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.399(8) . ?
C26 C27' 1.471(8) . ?
C27 C28 1.408(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(9) . ?
C28 H28 0.9500 . ?
C27' C28' 1.408(11) . ?
C27' H27' 0.9500 . ?
C28' C29 1.477(9) . ?
C28' H28' 0.9500 . ?
C29 C30 1.416(5) . ?
C30 C31 1.203(6) . ?
C32 C34 1.540(8) . ?
C32 C33 1.545(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.523(6) . ?
C35 C37 1.540(7) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.528(7) . ?
C38 C40 1.540(9) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.359(5) . ?
C42 C43 1.416(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.427(5) . ?
C45 C46 1.204(5) . ?
C47 C48 1.488(13) . ?
C47 C49 1.615(14) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.496(13) . ?
C50 C52 1.522(12) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.671(16) . ?
C53 C55 1.733(13) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C47' C49' 1.470(17) . ?
C47' C48' 1.525(16) . ?
C47' H47' 1.0000 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' C51' 1.538(14) . ?
C50' C52' 1.564(17) . ?
C50' H50' 1.0000 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' C55' 1.404(12) . ?
C53' C54' 1.554(13) . ?
C53' H53' 1.0000 . ?
C54' C55' 1.986(17) . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C57 Cl2 1.702(11) . ?
C57 Cl1 1.718(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57' Cl1' 1.639(18) . ?
C57' Cl2' 1.686(18) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?

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
C26 S1 C29 95.37(19) . . ?
C41 S2 C44 92.39(18) . . ?
C31 Si1 C38 106.0(2) . . ?
C31 Si1 C32 107.8(2) . . ?
C38 Si1 C32 110.9(2) . . ?
C31 Si1 C35 105.89(19) . . ?
C38 Si1 C35 112.2(2) . . ?
C32 Si1 C35 113.5(2) . . ?
C53' Si2 C50' 73.0(5) . . ?
C53' Si2 C46 115.2(4) . . ?
C47 Si2 C46 111.0(6) . . ?
C50' Si2 C46 110.0(3) . . ?
C47 Si2 C53 108.9(6) . . ?
C46 Si2 C53 104.2(4) . . ?
C53' Si2 C47' 121.3(6) . . ?
C50' Si2 C47' 128.3(6) . . ?
C46 Si2 C47' 106.3(6) . . ?
C47 Si2 C50 96.2(5) . . ?
C46 Si2 C50 101.9(3) . . ?
C53 Si2 C50 133.6(5) . . ?
C53' Si2 C52' 117.3(7) . . ?
C50' Si2 C52' 44.3(6) . . ?
C46 Si2 C52' 91.6(7) . . ?
C47' Si2 C52' 100.4(9) . . ?
C53' Si2 C55' 38.4(4) . . ?
C50' Si2 C55' 111.3(5) . . ?
C46 Si2 C55' 98.8(4) . . ?
C47' Si2 C55' 97.8(6) . . ?
C52' Si2 C55' 155.6(7) . . ?
C1 O1 C19 117.9(2) . . ?
C11 N1 C12 123.4(3) . . ?
C11 N1 C13 119.9(3) . . ?
C12 N1 C13 116.6(3) . . ?
O1 C1 C2 118.1(3) . . ?
O1 C1 C6 119.8(3) . . ?
C2 C1 C6 122.2(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 C12 117.6(3) . . ?
C4 C3 C12 121.8(3) . . ?
C3 C4 C10 118.7(3) . . ?
C3 C4 C5 119.8(3) . . ?
C10 C4 C5 121.5(3) . . ?
C4 C5 C7 117.7(3) . . ?
C4 C5 C6 119.7(3) . . ?
C7 C5 C6 122.5(3) . . ?
C1 C6 C5 117.2(3) . . ?
C1 C6 C7 125.0(3) . 2_766 ?
C5 C6 C7 117.7(3) . 2_766 ?
C8 C7 C5 118.1(3) . . ?
C8 C7 C6 122.2(3) . 2_766 ?
C5 C7 C6 119.7(3) . 2_766 ?
C9 C8 C7 123.0(3) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C4 120.0(3) . . ?
C9 C10 C11 118.8(3) . . ?
C4 C10 C11 121.2(3) . . ?
O3 C11 N1 121.5(3) . . ?
O3 C11 C10 120.9(3) . . ?
N1 C11 C10 117.6(3) . . ?
O2 C12 N1 121.6(3) . . ?
O2 C12 C3 121.1(3) . . ?
N1 C12 C3 117.3(3) . . ?
N1 C13 C18 113.2(3) . . ?
N1 C13 C14 111.9(3) . . ?
C18 C13 C14 112.3(4) . . ?
N1 C13 H13 106.3 . . ?
C18 C13 H13 106.3 . . ?
C14 C13 H13 106.3 . . ?
C13 C14 C15 109.2(4) . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 111.3(5) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 112.2(5) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 113.2(5) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C13 C18 C17 108.0(4) . . ?
C13 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
C13 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C20 C19 O1 118.4(3) . . ?
C20 C19 C24 121.7(3) . . ?
O1 C19 C24 119.8(3) . . ?
C19 C20 C21 117.5(3) . . ?
C19 C20 C26 124.9(3) . . ?
C21 C20 C26 117.6(3) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 118.2(3) . . ?
C21 C22 C25 120.5(3) . . ?
C23 C22 C25 121.3(3) . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C19 117.8(3) . . ?
C23 C24 C41 119.5(3) . . ?
C19 C24 C41 122.7(3) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C20 124.6(4) . . ?
C20 C26 C27' 119.9(4) . . ?
C27 C26 S1 105.2(4) . . ?
C20 C26 S1 126.7(3) . . ?
C27' C26 S1 106.9(4) . . ?
C26 C27 C28 113.2(6) . . ?
C26 C27 H27 123.4 . . ?
C28 C27 H27 123.4 . . ?
C29 C28 C27 113.0(6) . . ?
C29 C28 H28 123.5 . . ?
C27 C28 H28 123.5 . . ?
C28' C27' C26 111.9(6) . . ?
C28' C27' H27' 124.0 . . ?
C26 C27' H27' 124.0 . . ?
C27' C28' C29 111.4(6) . . ?
C27' C28' H28' 124.3 . . ?
C29 C28' H28' 124.3 . . ?
C28 C29 C30 126.7(5) . . ?
C30 C29 C28' 125.6(4) . . ?
C28 C29 S1 106.0(4) . . ?
C30 C29 S1 121.9(3) . . ?
C28' C29 S1 106.5(4) . . ?
C31 C30 C29 178.2(4) . . ?
C30 C31 Si1 173.9(4) . . ?
C34 C32 C33 109.9(4) . . ?
C34 C32 Si1 113.1(3) . . ?
C33 C32 Si1 110.0(4) . . ?
C34 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
Si1 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 109.5(4) . . ?
C36 C35 Si1 113.1(3) . . ?
C37 C35 Si1 113.3(4) . . ?
C36 C35 H35 106.8 . . ?
C37 C35 H35 106.8 . . ?
Si1 C35 H35 106.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 111.0(5) . . ?
C39 C38 Si1 114.1(4) . . ?
C40 C38 Si1 111.8(4) . . ?
C39 C38 H38 106.5 . . ?
C40 C38 H38 106.5 . . ?
Si1 C38 H38 106.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C24 130.9(3) . . ?
C42 C41 S2 110.3(3) . . ?
C24 C41 S2 118.5(3) . . ?
C41 C42 C43 113.9(3) . . ?
C41 C42 H42 123.0 . . ?
C43 C42 H42 123.0 . . ?
C44 C43 C42 112.9(3) . . ?
C44 C43 H43 123.5 . . ?
C42 C43 H43 123.5 . . ?
C43 C44 C45 129.9(4) . . ?
C43 C44 S2 110.5(3) . . ?
C45 C44 S2 119.6(3) . . ?
C46 C45 C44 177.6(4) . . ?
C45 C46 Si2 178.2(4) . . ?
C48 C47 C49 109.0(10) . . ?
C48 C47 Si2 121.2(11) . . ?
C49 C47 Si2 100.4(9) . . ?
C48 C47 H47 108.5 . . ?
C49 C47 H47 108.5 . . ?
Si2 C47 H47 108.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C52 112.6(9) . . ?
C51 C50 Si2 116.3(7) . . ?
C52 C50 Si2 114.1(8) . . ?
C51 C50 H50 104.0 . . ?
C52 C50 H50 104.0 . . ?
Si2 C50 H50 104.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C55 94.7(9) . . ?
C54 C53 Si2 113.9(8) . . ?
C55 C53 Si2 111.4(7) . . ?
C54 C53 H53 111.9 . . ?
C55 C53 H53 111.9 . . ?
Si2 C53 H53 111.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49' C47' C48' 111.5(10) . . ?
C49' C47' Si2 118.1(12) . . ?
C48' C47' Si2 104.8(9) . . ?
C49' C47' H47' 107.3 . . ?
C48' C47' H47' 107.3 . . ?
Si2 C47' H47' 107.3 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47' C49' H49D 109.5 . . ?
C47' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C51' C50' C52' 107.6(13) . . ?
C51' C50' Si2 111.5(7) . . ?
C52' C50' Si2 81.6(13) . . ?
C51' C50' H50' 117.0 . . ?
C52' C50' H50' 117.0 . . ?
Si2 C50' H50' 117.0 . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C50' C52' Si2 54.1(9) . . ?
C50' C52' H52D 109.5 . . ?
Si2 C52' H52D 163.5 . . ?
C50' C52' H52E 109.5 . . ?
Si2 C52' H52E 80.5 . . ?
H52D C52' H52E 109.5 . . ?
C50' C52' H52F 109.5 . . ?
Si2 C52' H52F 78.1 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C55' C53' C54' 84.2(9) . . ?
C55' C53' Si2 91.6(8) . . ?
C54' C53' Si2 113.8(7) . . ?
C55' C53' H53' 119.5 . . ?
C54' C53' H53' 119.5 . . ?
Si2 C53' H53' 119.5 . . ?
C53' C54' C55' 44.7(5) . . ?
C53' C54' H54D 109.5 . . ?
C55' C54' H54D 152.8 . . ?
C53' C54' H54E 109.5 . . ?
C55' C54' H54E 79.0 . . ?
H54D C54' H54E 109.5 . . ?
C53' C54' H54F 109.5 . . ?
C55' C54' H54F 90.7 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C53' C55' C54' 51.1(7) . . ?
C53' C55' Si2 50.0(6) . . ?
C54' C55' Si2 80.6(5) . . ?
C53' C55' H55D 109.5 . . ?
C54' C55' H55D 122.9 . . ?
Si2 C55' H55D 132.1 . . ?
C53' C55' H55E 109.5 . . ?
C54' C55' H55E 58.4 . . ?
Si2 C55' H55E 118.1 . . ?
H55D C55' H55E 109.5 . . ?
C53' C55' H55F 109.5 . . ?
C54' C55' H55F 127.5 . . ?
Si2 C55' H55F 60.1 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
Cl2 C57 Cl1 113.1(7) . . ?
Cl2 C57 H57A 109.0 . . ?
Cl1 C57 H57A 109.0 . . ?
Cl2 C57 H57B 109.0 . . ?
Cl1 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
Cl1' C57' Cl2' 119.4(16) . . ?
Cl1' C57' H57C 107.5 . . ?
Cl2' C57' H57C 107.5 . . ?
Cl1' C57' H57D 107.5 . . ?
Cl2' C57' H57D 107.5 . . ?
H57C C57' H57D 107.0 . . ?

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
C19 O1 C1 C2 12.4(4) . . . . ?
C19 O1 C1 C6 -168.1(3) . . . . ?
O1 C1 C2 C3 -177.5(3) . . . . ?
C6 C1 C2 C3 3.0(5) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C3 C12 179.5(3) . . . . ?
C2 C3 C4 C10 174.9(3) . . . . ?
C12 C3 C4 C10 -2.9(5) . . . . ?
C2 C3 C4 C5 -3.8(5) . . . . ?
C12 C3 C4 C5 178.4(3) . . . . ?
C3 C4 C5 C7 179.7(3) . . . . ?
C10 C4 C5 C7 1.0(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C10 C4 C5 C6 -177.2(3) . . . . ?
O1 C1 C6 C5 175.4(3) . . . . ?
C2 C1 C6 C5 -5.1(4) . . . . ?
O1 C1 C6 C7 -2.9(5) . . . 2_766 ?
C2 C1 C6 C7 176.6(3) . . . 2_766 ?
C4 C5 C6 C1 2.8(4) . . . . ?
C7 C5 C6 C1 -175.3(3) . . . . ?
C4 C5 C6 C7 -178.8(3) . . . 2_766 ?
C7 C5 C6 C7 3.1(5) . . . 2_766 ?
C4 C5 C7 C8 -2.7(4) . . . . ?
C6 C5 C7 C8 175.4(3) . . . . ?
C4 C5 C7 C6 178.7(3) . . . 2_766 ?
C6 C5 C7 C6 -3.2(5) . . . 2_766 ?
C5 C7 C8 C9 2.9(5) . . . . ?
C6 C7 C8 C9 -178.6(3) 2_766 . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C9 C10 C4 -0.7(5) . . . . ?
C8 C9 C10 C11 -179.4(3) . . . . ?
C3 C4 C10 C9 -177.9(3) . . . . ?
C5 C4 C10 C9 0.7(5) . . . . ?
C3 C4 C10 C11 0.8(5) . . . . ?
C5 C4 C10 C11 179.4(3) . . . . ?
C12 N1 C11 O3 -178.7(3) . . . . ?
C13 N1 C11 O3 -0.6(5) . . . . ?
C12 N1 C11 C10 1.4(5) . . . . ?
C13 N1 C11 C10 179.6(3) . . . . ?
C9 C10 C11 O3 -1.2(5) . . . . ?
C4 C10 C11 O3 -179.8(3) . . . . ?
C9 C10 C11 N1 178.7(3) . . . . ?
C4 C10 C11 N1 0.0(5) . . . . ?
C11 N1 C12 O2 176.8(4) . . . . ?
C13 N1 C12 O2 -1.4(6) . . . . ?
C11 N1 C12 C3 -3.4(5) . . . . ?
C13 N1 C12 C3 178.4(3) . . . . ?
C2 C3 C12 O2 6.1(6) . . . . ?
C4 C3 C12 O2 -176.1(4) . . . . ?
C2 C3 C12 N1 -173.7(3) . . . . ?
C4 C3 C12 N1 4.2(5) . . . . ?
C11 N1 C13 C18 61.5(5) . . . . ?
C12 N1 C13 C18 -120.2(4) . . . . ?
C11 N1 C13 C14 -66.6(4) . . . . ?
C12 N1 C13 C14 111.7(4) . . . . ?
N1 C13 C14 C15 -172.9(4) . . . . ?
C18 C13 C14 C15 58.5(5) . . . . ?
C13 C14 C15 C16 -58.1(6) . . . . ?
C14 C15 C16 C17 56.8(6) . . . . ?
C15 C16 C17 C18 -54.8(6) . . . . ?
N1 C13 C18 C17 177.1(4) . . . . ?
C14 C13 C18 C17 -55.0(5) . . . . ?
C16 C17 C18 C13 52.5(6) . . . . ?
C1 O1 C19 C20 96.1(3) . . . . ?
C1 O1 C19 C24 -86.2(3) . . . . ?
O1 C19 C20 C21 -176.2(3) . . . . ?
C24 C19 C20 C21 6.0(5) . . . . ?
O1 C19 C20 C26 6.4(5) . . . . ?
C24 C19 C20 C26 -171.3(3) . . . . ?
C19 C20 C21 C22 -2.3(5) . . . . ?
C26 C20 C21 C22 175.2(3) . . . . ?
C20 C21 C22 C23 -2.7(5) . . . . ?
C20 C21 C22 C25 177.3(3) . . . . ?
C21 C22 C23 C24 4.4(5) . . . . ?
C25 C22 C23 C24 -175.6(3) . . . . ?
C22 C23 C24 C19 -0.8(5) . . . . ?
C22 C23 C24 C41 178.6(3) . . . . ?
C20 C19 C24 C23 -4.5(5) . . . . ?
O1 C19 C24 C23 177.8(3) . . . . ?
C20 C19 C24 C41 176.1(3) . . . . ?
O1 C19 C24 C41 -1.6(4) . . . . ?
C19 C20 C26 C27 -156.5(6) . . . . ?
C21 C20 C26 C27 26.1(7) . . . . ?
C19 C20 C26 C27' 147.0(5) . . . . ?
C21 C20 C26 C27' -30.3(6) . . . . ?
C19 C20 C26 S1 -0.8(6) . . . . ?
C21 C20 C26 S1 -178.2(3) . . . . ?
C29 S1 C26 C27 -24.3(5) . . . . ?
C29 S1 C26 C20 176.2(4) . . . . ?
C29 S1 C26 C27' 25.1(4) . . . . ?
C20 C26 C27 C28 177.9(6) . . . . ?
S1 C26 C27 C28 17.9(9) . . . . ?
C26 C27 C28 C29 -0.5(11) . . . . ?
C20 C26 C27' C28' -170.6(5) . . . . ?
S1 C26 C27' C28' -17.1(7) . . . . ?
C26 C27' C28' C29 -1.3(8) . . . . ?
C27 C28 C29 C30 -171.3(6) . . . . ?
C27 C28 C29 S1 -17.2(9) . . . . ?
C27' C28' C29 C30 172.2(5) . . . . ?
C27' C28' C29 S1 19.1(7) . . . . ?
C26 S1 C29 C28 24.3(5) . . . . ?
C26 S1 C29 C30 180.0(4) . . . . ?
C26 S1 C29 C28' -25.8(4) . . . . ?
C31 Si1 C32 C34 59.1(4) . . . . ?
C38 Si1 C32 C34 174.8(4) . . . . ?
C35 Si1 C32 C34 -57.8(4) . . . . ?
C31 Si1 C32 C33 -64.1(4) . . . . ?
C38 Si1 C32 C33 51.6(4) . . . . ?
C35 Si1 C32 C33 178.9(3) . . . . ?
C31 Si1 C35 C36 -45.5(4) . . . . ?
C38 Si1 C35 C36 -160.7(3) . . . . ?
C32 Si1 C35 C36 72.6(4) . . . . ?
C31 Si1 C35 C37 -170.9(4) . . . . ?
C38 Si1 C35 C37 73.8(5) . . . . ?
C32 Si1 C35 C37 -52.8(5) . . . . ?
C31 Si1 C38 C39 175.5(4) . . . . ?
C32 Si1 C38 C39 58.7(5) . . . . ?
C35 Si1 C38 C39 -69.4(5) . . . . ?
C31 Si1 C38 C40 -57.5(4) . . . . ?
C32 Si1 C38 C40 -174.3(4) . . . . ?
C35 Si1 C38 C40 57.6(4) . . . . ?
C23 C24 C41 C42 147.9(4) . . . . ?
C19 C24 C41 C42 -32.7(6) . . . . ?
C23 C24 C41 S2 -25.0(4) . . . . ?
C19 C24 C41 S2 154.3(3) . . . . ?
C44 S2 C41 C42 -0.6(3) . . . . ?
C44 S2 C41 C24 173.7(3) . . . . ?
C24 C41 C42 C43 -172.8(3) . . . . ?
S2 C41 C42 C43 0.6(4) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C42 C43 C44 C45 179.3(4) . . . . ?
C42 C43 C44 S2 -0.2(4) . . . . ?
C41 S2 C44 C43 0.4(3) . . . . ?
C41 S2 C44 C45 -179.1(3) . . . . ?
C46 Si2 C47 C48 -41.4(13) . . . . ?
C53 Si2 C47 C48 72.8(13) . . . . ?
C50 Si2 C47 C48 -146.7(11) . . . . ?
C46 Si2 C47 C49 78.5(8) . . . . ?
C53 Si2 C47 C49 -167.3(8) . . . . ?
C50 Si2 C47 C49 -26.8(9) . . . . ?
C53' Si2 C50' C51' 72.4(9) . . . . ?
C46 Si2 C50' C51' -176.3(7) . . . . ?
C47' Si2 C50' C51' -44.4(12) . . . . ?
C52' Si2 C50' C51' -105.7(14) . . . . ?
C55' Si2 C50' C51' 75.2(9) . . . . ?
C53' Si2 C50' C52' 178.1(12) . . . . ?
C46 Si2 C50' C52' -70.6(12) . . . . ?
C47' Si2 C50' C52' 61.3(14) . . . . ?
C55' Si2 C50' C52' -179.1(12) . . . . ?
C51' C50' C52' Si2 110.0(9) . . . . ?
C50' Si2 C53' C55' 175.8(8) . . . . ?
C46 Si2 C53' C55' 71.2(8) . . . . ?
C47' Si2 C53' C55' -59.3(10) . . . . ?
C52' Si2 C53' C55' 177.3(11) . . . . ?
C50' Si2 C53' C54' -99.9(9) . . . . ?
C46 Si2 C53' C54' 155.5(7) . . . . ?
C47' Si2 C53' C54' 25.0(11) . . . . ?
C52' Si2 C53' C54' -98.4(12) . . . . ?
C55' Si2 C53' C54' 84.3(11) . . . . ?
Si2 C53' C54' C55' -89.2(9) . . . . ?
Si2 C53' C55' C54' 113.8(7) . . . . ?
C54' C53' C55' Si2 -113.8(7) . . . . ?

_refine_diff_density_max         2.141
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_cu_VSD_287_0m
_database_code_depnum_ccdc_archive 'CCDC 2247690'
loop_
_audit_author_name
_audit_author_address
'Santhosh Babu Sukumaran'
;National chemcial laboratory Pune India
India
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-08-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_cu_VSD_287_0m       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.948 Why?
RESPONSE: This is due to the poor diffraction data from not so good quality 
single crystals. The crystals did not diffract to high angle and hence, 
the data completeness at the theta full is low.  
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H94 N2 O6 S4'
_chemical_formula_sum            'C98 H94 N2 O6 S4'
_chemical_formula_weight         1523.99

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.3012(5)
_cell_length_b                   13.9530(5)
_cell_length_c                   24.1774(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.929(2)
_cell_angle_gamma                90
_cell_volume                     4027.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      78.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.535
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0628
_exptl_absorpt_correction_T_max  0.1764
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            28511
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.541
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             7181
_reflns_number_gt                4807
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1627P)²+6.3738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7181
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2800
_refine_ls_wR_factor_gt          0.2269
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.45395(11) 0.75526(8) 0.58075(5) 0.0496(4) Uani 1 1 d . . . . .
S2 S 0.74616(10) 0.32926(8) 0.64480(5) 0.0495(3) Uani 1 1 d . . . . .
O1 O 0.9513(3) 0.6216(2) 0.45669(15) 0.0551(9) Uani 1 1 d . . . . .
O2 O 0.6802(3) 0.8469(2) 0.39754(14) 0.0484(8) Uani 1 1 d . . . . .
O3 O 0.3547(2) 0.73553(18) 0.47017(13) 0.0401(7) Uani 1 1 d . . . . .
N1 N 0.8197(3) 0.7384(2) 0.42891(17) 0.0442(9) Uani 1 1 d . . . . .
C1 C 0.4522(4) 0.6929(3) 0.46347(19) 0.0412(10) Uani 1 1 d . . . . .
C2 C 0.5290(4) 0.7475(3) 0.44370(19) 0.0407(10) Uani 1 1 d . . . . .
H2 H 0.5105 0.8109 0.4304 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6314(4) 0.7101(3) 0.44333(18) 0.0398(9) Uani 1 1 d . . . . .
C4 C 0.6617(4) 0.6179(3) 0.46464(19) 0.0419(10) Uani 1 1 d . . . . .
C5 C 0.5798(4) 0.5591(3) 0.48193(19) 0.0403(10) Uani 1 1 d . . . . .
C6 C 0.4711(4) 0.5969(3) 0.47967(19) 0.0405(10) Uani 1 1 d . . . . .
C7 C 0.6123(4) 0.4653(3) 0.5028(2) 0.0437(10) Uani 1 1 d . . . . .
C8 C 0.7245(4) 0.4381(3) 0.5083(2) 0.0486(11) Uani 1 1 d . . . . .
H8 H 0.7478 0.3765 0.5234 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8028(4) 0.4976(3) 0.4926(2) 0.0503(12) Uani 1 1 d . . . . .
H9 H 0.8781 0.4767 0.4978 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7717(4) 0.5863(3) 0.4697(2) 0.0453(11) Uani 1 1 d . . . . .
C11 C 0.8553(4) 0.6481(3) 0.4519(2) 0.0465(11) Uani 1 1 d . . . . .
C12 C 0.7100(4) 0.7712(3) 0.4208(2) 0.0440(10) Uani 1 1 d . . . . .
C13 C 0.9035(4) 0.7997(3) 0.4099(2) 0.0487(11) Uani 1 1 d . . . . .
H13 H 0.9778 0.7675 0.4233 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8798(4) 0.8041(3) 0.3452(2) 0.0552(12) Uani 1 1 d . . . . .
H14A H 0.8071 0.8364 0.3298 0.066 Uiso 1 1 calc R U . . .
H14B H 0.8748 0.7383 0.3294 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9729(5) 0.8590(4) 0.3272(3) 0.0628(14) Uani 1 1 d . . . . .
H15A H 1.0442 0.8232 0.3394 0.075 Uiso 1 1 calc R U . . .
H15B H 0.9548 0.8647 0.2852 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9866(4) 0.9574(4) 0.3535(3) 0.0625(14) Uani 1 1 d . . . . .
H16A H 0.9174 0.9949 0.3387 0.075 Uiso 1 1 calc R U . . .
H16B H 1.0491 0.9908 0.3424 0.075 Uiso 1 1 calc R U . . .
C17 C 1.0102(5) 0.9522(4) 0.4182(2) 0.0613(14) Uani 1 1 d . . . . .
H17A H 1.0171 1.0179 0.4342 0.074 Uiso 1 1 calc R U . . .
H17B H 1.0819 0.9184 0.4334 0.074 Uiso 1 1 calc R U . . .
C18 C 0.9152(4) 0.8990(3) 0.4365(2) 0.0568(13) Uani 1 1 d . . . . .
H18A H 0.9326 0.8936 0.4785 0.068 Uiso 1 1 calc R U . . .
H18B H 0.8441 0.9348 0.4237 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3366(4) 0.8322(3) 0.4565(2) 0.0423(10) Uani 1 1 d . . . . .
C20 C 0.3010(4) 0.8582(3) 0.3993(2) 0.0442(10) Uani 1 1 d . . . . .
C21 C 0.2802(4) 0.9556(3) 0.3870(2) 0.0462(11) Uani 1 1 d . . . . .
H21 H 0.2572 0.9758 0.3485 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2926(4) 1.0233(3) 0.4304(2) 0.0461(11) Uani 1 1 d . . . . .
C23 C 0.3309(4) 0.9945(3) 0.4869(2) 0.0454(11) Uani 1 1 d . . . . .
H23 H 0.3400 1.0413 0.5162 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3567(4) 0.8977(3) 0.5018(2) 0.0442(10) Uani 1 1 d . . . . .
C25 C 0.2639(4) 1.1268(3) 0.4164(2) 0.0536(12) Uani 1 1 d . . . . .
H25A H 0.2895 1.1452 0.3825 0.080 Uiso 1 1 calc R U . . .
H25B H 0.3008 1.1672 0.4486 0.080 Uiso 1 1 calc R U . . .
H25C H 0.1825 1.1354 0.4089 0.080 Uiso 1 1 calc R U . . .
C26 C 0.4067(4) 0.8704(3) 0.5614(2) 0.0459(11) Uani 1 1 d . . . . .
C27 C 0.4325(4) 0.9284(3) 0.6087(2) 0.0488(11) Uani 1 1 d . . . . .
H27 H 0.4122 0.9942 0.6074 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4915(4) 0.8830(3) 0.6595(2) 0.0509(11) Uani 1 1 d . . . . .
C29 C 0.5112(4) 0.7879(3) 0.6500(2) 0.0507(11) Uani 1 1 d . . . . .
C30 C 0.5721(4) 0.7145(3) 0.6853(2) 0.0517(11) Uani 1 1 d . . . . .
C31 C 0.6161(4) 0.6389(3) 0.7012(2) 0.0518(11) Uani 1 1 d . . . . .
C32 C 0.6571(4) 0.5469(3) 0.7118(2) 0.0512(11) Uani 1 1 d . . . . .
C33 C 0.6774(4) 0.4628(3) 0.7111(2) 0.0490(11) Uani 1 1 d . . . . .
C34 C 0.6879(4) 0.3640(3) 0.7004(2) 0.0479(11) Uani 1 1 d . . . . .
C35 C 0.6394(5) 0.2874(4) 0.7214(2) 0.0573(13) Uani 1 1 d . . . . .
C36 C 0.6470(5) 0.2021(3) 0.6903(2) 0.0551(12) Uani 1 1 d . . . . .
H36 H 0.6183 0.1424 0.6993 0.066 Uiso 1 1 calc R U . . .
C37 C 0.6989(4) 0.2127(3) 0.6464(2) 0.0476(11) Uani 1 1 d . . . . .
C38 C 0.5710(6) 0.2982(4) 0.7651(3) 0.0732(17) Uani 1 1 d . . . . .
H38A H 0.5734 0.3661 0.7771 0.088 Uiso 1 1 calc R U . . .
H38B H 0.6061 0.2595 0.7990 0.088 Uiso 1 1 calc R U . . .
C39 C 0.4482(6) 0.2677(4) 0.7442(3) 0.0767(18) Uani 1 1 d . . . . .
H39A H 0.4186 0.2941 0.7055 0.092 Uiso 1 1 calc R U . . .
H39B H 0.4453 0.1970 0.7411 0.092 Uiso 1 1 calc R U . . .
C40 C 0.3716(6) 0.2989(5) 0.7816(3) 0.0823(18) Uani 1 1 d . . . . .
H40A H 0.2969 0.2696 0.7669 0.099 Uiso 1 1 calc R U . . .
H40B H 0.3623 0.3694 0.7788 0.099 Uiso 1 1 calc R U . . .
C41 C 0.4147(6) 0.2714(5) 0.8442(3) 0.0816(19) Uani 1 1 d . . . . .
H41A H 0.4852 0.3064 0.8604 0.098 Uiso 1 1 calc R U . . .
H41B H 0.4314 0.2019 0.8470 0.098 Uiso 1 1 calc R U . . .
C42 C 0.3287(6) 0.2949(5) 0.8791(3) 0.089(2) Uani 1 1 d . . . . .
H42A H 0.3120 0.3644 0.8765 0.107 Uiso 1 1 calc R U . . .
H42B H 0.2582 0.2598 0.8631 0.107 Uiso 1 1 calc R U . . .
C43 C 0.3732(6) 0.2673(5) 0.9406(3) 0.0838(19) Uani 1 1 d . . . . .
H43A H 0.3791 0.1973 0.9437 0.126 Uiso 1 1 calc R U . . .
H43B H 0.3221 0.2906 0.9631 0.126 Uiso 1 1 calc R U . . .
H43C H 0.4474 0.2959 0.9550 0.126 Uiso 1 1 calc R U . . .
C44 C 0.5243(5) 0.9301(4) 0.7172(2) 0.0641(14) Uani 1 1 d . . . . .
H44A H 0.5584 0.9934 0.7136 0.077 Uiso 1 1 calc R U . . .
H44B H 0.5810 0.8902 0.7432 0.077 Uiso 1 1 calc R U . . .
C45 C 0.4182(6) 0.9441(5) 0.7440(3) 0.0828(18) Uani 1 1 d . . . . .
H45A H 0.3637 0.9872 0.7192 0.099 Uiso 1 1 calc R U . . .
H45B H 0.3813 0.8813 0.7451 0.099 Uiso 1 1 calc R U . . .
C46 C 0.4500(7) 0.9854(6) 0.8034(3) 0.092(2) Uani 1 1 d . . . . .
H46A H 0.4819 1.0502 0.8019 0.111 Uiso 1 1 calc R U . . .
H46B H 0.5088 0.9448 0.8276 0.111 Uiso 1 1 calc R U . . .
C47 C 0.3518(8) 0.9920(7) 0.8305(4) 0.120(3) Uani 1 1 d . . . . .
H47A H 0.3302 0.9257 0.8378 0.144 Uiso 1 1 calc R U . . .
H47B H 0.3790 1.0229 0.8682 0.144 Uiso 1 1 calc R U . . .
C48 C 0.2501(9) 1.0418(7) 0.8016(4) 0.124(3) Uani 1 1 d . . . . .
H48A H 0.2214 1.0131 0.7635 0.149 Uiso 1 1 calc R U . . .
H48B H 0.2682 1.1098 0.7962 0.149 Uiso 1 1 calc R U . . .
C49 C 0.1580(7) 1.0374(6) 0.8346(3) 0.101(2) Uani 1 1 d . . . . .
H49A H 0.0949 1.0778 0.8156 0.151 Uiso 1 1 calc R U . . .
H49B H 0.1879 1.0605 0.8736 0.151 Uiso 1 1 calc R U . . .
H49C H 0.1324 0.9711 0.8357 0.151 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 C29 1.715(5) . ?
S1 C26 1.733(4) . ?
S2 C37 1.731(5) . ?
S2 C34 1.737(5) . ?
O1 C11 1.216(5) . ?
O2 C12 1.210(5) . ?
O3 C1 1.383(5) . ?
O3 C19 1.394(5) . ?
N1 C12 1.394(6) . ?
N1 C11 1.404(5) . ?
N1 C13 1.495(5) . ?
C1 C2 1.385(6) . ?
C1 C6 1.400(6) . ?
C2 C3 1.365(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(6) . ?
C3 C12 1.488(6) . ?
C4 C10 1.400(6) . ?
C4 C5 1.437(6) . ?
C5 C6 1.426(6) . ?
C5 C7 1.426(6) . ?
C6 C7 1.481(6) 3_666 ?
C7 C8 1.406(6) . ?
C7 C6 1.481(6) 3_666 ?
C8 C9 1.392(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.483(6) . ?
C13 C18 1.520(6) . ?
C13 C14 1.522(7) . ?
C13 H13 1.0000 . ?
C14 C15 1.526(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.505(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.536(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.396(7) . ?
C19 C24 1.402(6) . ?
C20 C21 1.401(6) . ?
C20 C37 1.483(7) 3_666 ?
C21 C22 1.391(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(7) . ?
C22 C25 1.507(6) . ?
C23 C24 1.414(6) . ?
C23 H23 0.9500 . ?
C24 C26 1.476(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.374(7) . ?
C27 C28 1.416(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(6) . ?
C28 C44 1.507(7) . ?
C29 C30 1.425(7) . ?
C30 C31 1.205(7) . ?
C31 C32 1.381(7) . ?
C32 C33 1.201(6) . ?
C33 C34 1.415(6) . ?
C34 C35 1.379(7) . ?
C35 C36 1.422(7) . ?
C35 C38 1.508(7) . ?
C36 C37 1.372(7) . ?
C36 H36 0.9500 . ?
C37 C20 1.483(7) 3_666 ?
C38 C39 1.533(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.528(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.539(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.506(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.601(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.510(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.510(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.455(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.535(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C29 S1 C26 92.8(2) . . ?
C37 S2 C34 92.4(2) . . ?
C1 O3 C19 118.8(3) . . ?
C12 N1 C11 123.3(3) . . ?
C12 N1 C13 119.0(3) . . ?
C11 N1 C13 117.6(3) . . ?
O3 C1 C2 119.2(4) . . ?
O3 C1 C6 118.0(3) . . ?
C2 C1 C6 122.8(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 C12 117.7(4) . . ?
C4 C3 C12 121.4(4) . . ?
C10 C4 C3 119.1(4) . . ?
C10 C4 C5 121.7(4) . . ?
C3 C4 C5 119.2(4) . . ?
C6 C5 C7 122.3(4) . . ?
C6 C5 C4 119.7(4) . . ?
C7 C5 C4 118.0(4) . . ?
C1 C6 C5 117.1(4) . . ?
C1 C6 C7 124.1(4) . 3_666 ?
C5 C6 C7 118.7(4) . 3_666 ?
C8 C7 C5 117.8(4) . . ?
C8 C7 C6 123.1(4) . 3_666 ?
C5 C7 C6 119.0(4) . 3_666 ?
C9 C8 C7 122.8(4) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C4 119.3(4) . . ?
C9 C10 C11 119.7(4) . . ?
C4 C10 C11 121.0(4) . . ?
O1 C11 N1 120.8(4) . . ?
O1 C11 C10 121.5(4) . . ?
N1 C11 C10 117.7(4) . . ?
O2 C12 N1 121.8(4) . . ?
O2 C12 C3 121.3(4) . . ?
N1 C12 C3 116.9(4) . . ?
N1 C13 C18 113.2(4) . . ?
N1 C13 C14 111.3(4) . . ?
C18 C13 C14 112.0(4) . . ?
N1 C13 H13 106.6 . . ?
C18 C13 H13 106.6 . . ?
C14 C13 H13 106.6 . . ?
C13 C14 C15 110.0(4) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 110.6(4) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 111.4(4) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 110.4(4) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 108.7(4) . . ?
C13 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
C13 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.3 . . ?
O3 C19 C20 118.7(4) . . ?
O3 C19 C24 117.3(4) . . ?
C20 C19 C24 124.0(4) . . ?
C19 C20 C21 117.4(4) . . ?
C19 C20 C37 120.6(4) . 3_666 ?
C21 C20 C37 121.5(4) . 3_666 ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 C25 120.3(4) . . ?
C23 C22 C25 120.2(4) . . ?
C22 C23 C24 121.8(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 115.9(4) . . ?
C19 C24 C26 123.2(4) . . ?
C23 C24 C26 120.8(4) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C24 128.2(4) . . ?
C27 C26 S1 109.1(4) . . ?
C24 C26 S1 122.5(3) . . ?
C26 C27 C28 115.2(4) . . ?
C26 C27 H27 122.4 . . ?
C28 C27 H27 122.4 . . ?
C29 C28 C27 111.1(4) . . ?
C29 C28 C44 123.7(5) . . ?
C27 C28 C44 125.1(4) . . ?
C28 C29 C30 132.9(5) . . ?
C28 C29 S1 111.7(4) . . ?
C30 C29 S1 115.3(4) . . ?
C31 C30 C29 162.0(5) . . ?
C30 C31 C32 171.4(6) . . ?
C33 C32 C31 166.9(6) . . ?
C32 C33 C34 169.7(5) . . ?
C35 C34 C33 128.4(4) . . ?
C35 C34 S2 111.4(4) . . ?
C33 C34 S2 119.1(3) . . ?
C34 C35 C36 111.4(4) . . ?
C34 C35 C38 123.0(5) . . ?
C36 C35 C38 124.9(5) . . ?
C37 C36 C35 114.9(4) . . ?
C37 C36 H36 122.5 . . ?
C35 C36 H36 122.5 . . ?
C36 C37 C20 126.1(4) . 3_666 ?
C36 C37 S2 109.8(4) . . ?
C20 C37 S2 123.4(3) 3_666 . ?
C35 C38 C39 114.5(5) . . ?
C35 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C35 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 115.4(5) . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 C41 113.6(6) . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 111.6(6) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 110.6(6) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C44 C45 111.4(5) . . ?
C28 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C28 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 112.4(6) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 112.6(7) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 120.4(8) . . ?
C48 C47 H47A 107.2 . . ?
C46 C47 H47A 107.2 . . ?
C48 C47 H47B 107.2 . . ?
C46 C47 H47B 107.2 . . ?
H47A C47 H47B 106.8 . . ?
C47 C48 C49 112.8(8) . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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
C19 O3 C1 C2 0.3(6) . . . . ?
C19 O3 C1 C6 177.4(4) . . . . ?
O3 C1 C2 C3 172.1(4) . . . . ?
C6 C1 C2 C3 -4.8(7) . . . . ?
C1 C2 C3 C4 -2.3(7) . . . . ?
C1 C2 C3 C12 179.0(4) . . . . ?
C2 C3 C4 C10 -172.6(4) . . . . ?
C12 C3 C4 C10 6.1(7) . . . . ?
C2 C3 C4 C5 6.0(7) . . . . ?
C12 C3 C4 C5 -175.3(4) . . . . ?
C10 C4 C5 C6 175.7(4) . . . . ?
C3 C4 C5 C6 -2.9(7) . . . . ?
C10 C4 C5 C7 -2.1(7) . . . . ?
C3 C4 C5 C7 179.3(4) . . . . ?
O3 C1 C6 C5 -169.3(4) . . . . ?
C2 C1 C6 C5 7.6(7) . . . . ?
O3 C1 C6 C7 7.5(7) . . . 3_666 ?
C2 C1 C6 C7 -175.6(4) . . . 3_666 ?
C7 C5 C6 C1 174.1(4) . . . . ?
C4 C5 C6 C1 -3.6(6) . . . . ?
C7 C5 C6 C7 -2.9(7) . . . 3_666 ?
C4 C5 C6 C7 179.4(4) . . . 3_666 ?
C6 C5 C7 C8 -174.2(4) . . . . ?
C4 C5 C7 C8 3.6(7) . . . . ?
C6 C5 C7 C6 2.9(7) . . . 3_666 ?
C4 C5 C7 C6 -179.4(4) . . . 3_666 ?
C5 C7 C8 C9 -2.0(7) . . . . ?
C6 C7 C8 C9 -178.9(5) 3_666 . . . ?
C7 C8 C9 C10 -1.3(8) . . . . ?
C8 C9 C10 C4 2.8(7) . . . . ?
C8 C9 C10 C11 -178.6(5) . . . . ?
C3 C4 C10 C9 177.4(5) . . . . ?
C5 C4 C10 C9 -1.1(7) . . . . ?
C3 C4 C10 C11 -1.1(7) . . . . ?
C5 C4 C10 C11 -179.6(4) . . . . ?
C12 N1 C11 O1 177.9(4) . . . . ?
C13 N1 C11 O1 0.8(7) . . . . ?
C12 N1 C11 C10 -1.7(7) . . . . ?
C13 N1 C11 C10 -178.7(4) . . . . ?
C9 C10 C11 O1 0.7(7) . . . . ?
C4 C10 C11 O1 179.2(5) . . . . ?
C9 C10 C11 N1 -179.7(4) . . . . ?
C4 C10 C11 N1 -1.2(7) . . . . ?
C11 N1 C12 O2 -175.3(4) . . . . ?
C13 N1 C12 O2 1.7(7) . . . . ?
C11 N1 C12 C3 6.3(6) . . . . ?
C13 N1 C12 C3 -176.7(4) . . . . ?
C2 C3 C12 O2 -8.3(7) . . . . ?
C4 C3 C12 O2 173.0(4) . . . . ?
C2 C3 C12 N1 170.1(4) . . . . ?
C4 C3 C12 N1 -8.6(6) . . . . ?
C12 N1 C13 C18 56.8(6) . . . . ?
C11 N1 C13 C18 -126.0(5) . . . . ?
C12 N1 C13 C14 -70.3(5) . . . . ?
C11 N1 C13 C14 106.9(5) . . . . ?
N1 C13 C14 C15 -174.5(4) . . . . ?
C18 C13 C14 C15 57.7(5) . . . . ?
C13 C14 C15 C16 -56.0(6) . . . . ?
C14 C15 C16 C17 57.0(6) . . . . ?
C15 C16 C17 C18 -58.0(6) . . . . ?
N1 C13 C18 C17 175.1(4) . . . . ?
C14 C13 C18 C17 -58.1(6) . . . . ?
C16 C17 C18 C13 57.3(6) . . . . ?
C1 O3 C19 C20 77.8(5) . . . . ?
C1 O3 C19 C24 -101.6(4) . . . . ?
O3 C19 C20 C21 178.0(4) . . . . ?
C24 C19 C20 C21 -2.6(6) . . . . ?
O3 C19 C20 C37 -10.4(6) . . . 3_666 ?
C24 C19 C20 C37 169.0(4) . . . 3_666 ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C37 C20 C21 C22 -172.7(4) 3_666 . . . ?
C20 C21 C22 C23 2.7(6) . . . . ?
C20 C21 C22 C25 -176.7(4) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C25 C22 C23 C24 178.7(4) . . . . ?
O3 C19 C24 C23 -176.2(4) . . . . ?
C20 C19 C24 C23 4.4(6) . . . . ?
O3 C19 C24 C26 6.8(6) . . . . ?
C20 C19 C24 C26 -172.6(4) . . . . ?
C22 C23 C24 C19 -2.7(6) . . . . ?
C22 C23 C24 C26 174.4(4) . . . . ?
C19 C24 C26 C27 178.3(4) . . . . ?
C23 C24 C26 C27 1.4(7) . . . . ?
C19 C24 C26 S1 4.2(6) . . . . ?
C23 C24 C26 S1 -172.7(3) . . . . ?
C29 S1 C26 C27 -2.2(3) . . . . ?
C29 S1 C26 C24 172.9(4) . . . . ?
C24 C26 C27 C28 -173.3(4) . . . . ?
S1 C26 C27 C28 1.5(5) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C26 C27 C28 C44 -177.0(5) . . . . ?
C27 C28 C29 C30 175.2(5) . . . . ?
C44 C28 C29 C30 -7.6(8) . . . . ?
C27 C28 C29 S1 -2.0(5) . . . . ?
C44 C28 C29 S1 175.3(4) . . . . ?
C26 S1 C29 C28 2.4(4) . . . . ?
C26 S1 C29 C30 -175.2(4) . . . . ?
C28 C29 C30 C31 -174.4(14) . . . . ?
S1 C29 C30 C31 2.6(18) . . . . ?
C31 C32 C33 C34 6(5) . . . . ?
C32 C33 C34 C35 -102(3) . . . . ?
C32 C33 C34 S2 64(3) . . . . ?
C37 S2 C34 C35 3.2(4) . . . . ?
C37 S2 C34 C33 -165.6(4) . . . . ?
C33 C34 C35 C36 165.4(5) . . . . ?
S2 C34 C35 C36 -2.1(6) . . . . ?
C33 C34 C35 C38 -5.3(9) . . . . ?
S2 C34 C35 C38 -172.8(5) . . . . ?
C34 C35 C36 C37 -0.5(7) . . . . ?
C38 C35 C36 C37 169.9(6) . . . . ?
C35 C36 C37 C20 -167.4(5) . . . 3_666 ?
C35 C36 C37 S2 2.9(6) . . . . ?
C34 S2 C37 C36 -3.4(4) . . . . ?
C34 S2 C37 C20 167.2(4) . . . 3_666 ?
C34 C35 C38 C39 117.2(6) . . . . ?
C36 C35 C38 C39 -52.2(8) . . . . ?
C35 C38 C39 C40 -166.3(5) . . . . ?
C38 C39 C40 C41 -52.2(8) . . . . ?
C39 C40 C41 C42 -174.0(6) . . . . ?
C40 C41 C42 C43 -180.0(6) . . . . ?
C29 C28 C44 C45 -103.0(6) . . . . ?
C27 C28 C44 C45 73.9(6) . . . . ?
C28 C44 C45 C46 176.4(5) . . . . ?
C44 C45 C46 C47 -175.9(6) . . . . ?
C45 C46 C47 C48 -54.2(12) . . . . ?
C46 C47 C48 C49 177.6(8) . . . . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_mo_VSD285_0m
_database_code_depnum_ccdc_archive 'CCDC 2247688'
loop_
_audit_author_name
_audit_author_address
'Santhosh Babu Sukumaran'
;National chemcial Laboratory Pune India
India
;
_audit_update_record             
;
2023-03-10 deposited with the CCDC.	2023-08-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_mo_VSD285_0m        
;
PROBLEM: Large Reported Max. (Positive) Residual Density 2.05 eA-3
RESPONSE: It could be due to the disordered dichloromethane 
(CH2Cl2) solvent molecule.
;
_vrf_PLAT220_mo_VSD285_0m        
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: The poor quality diffraction data may have contributed 
to this error. The atom assignment is correct.
;
_vrf_PLAT230_mo_VSD285_0m        
;
PROBLEM: Hirshfeld Test Diff for C65 --C67 . 10.2 s.u.
RESPONSE: The poor quality diffraction data may have contributed 
to this error. Several attempts togrow the diffraction quality 
single crystals failed.
;
_vrf_PLAT412_mo_VSD285_0m        
;
PROBLEM: Short Intra XH3 .. XHn H61C ..H67B . 1.78 Ang.
RESPONSE: These H-atoms are attached to the isopropyl group. Three such 
isopropyl  moieties bound to the single carbon atom, which brings 
H-atoms close to each other. 
;
_vrf_PLAT413_mo_VSD285_0m        
;
PROBLEM: Short Inter XH3 .. XHn H35C ..H67A . 1.92 Ang.
RESPONSE: These H-atoms are attached to the isopropyl group. Three such 
isopropyl  moieties bound to the single carbon atom, which brings 
H-atoms close to each other. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C134 H178 N2 O6 S4 Si4, C H2 Cl2'
_chemical_formula_sum            'C135 H180 Cl2 N2 O6 S4 Si4'
_chemical_formula_weight         2238.30

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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.234(2)
_cell_length_b                   11.4868(9)
_cell_length_c                   24.043(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.525(3)
_cell_angle_gamma                90
_cell_volume                     6410.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9597
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      29.27

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             2412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.207
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1504
_exptl_absorpt_correction_T_max  0.2107
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            98978
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12578
_reflns_number_gt                9995
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1179P)²+44.2023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12578
_refine_ls_number_parameters     718
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1159
_refine_ls_wR_factor_ref         0.3102
_refine_ls_wR_factor_gt          0.2928
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.14693(5) 1.27982(11) 1.25219(5) 0.0212(3) Uani 1 1 d . . . A 2
S2 S 0.14771(6) 1.01639(13) 0.95275(6) 0.0287(3) Uani 1 1 d . . . A 2
Si1 Si 0.12089(7) 1.62270(14) 1.41778(6) 0.0270(4) Uani 1 1 d . . . A 2
Si2 Si 0.11525(7) 0.88687(16) 0.73054(6) 0.0290(4) Uani 1 1 d . . . A 2
O1 O 0.22627(16) 1.7425(4) 0.94819(19) 0.0355(10) Uani 1 1 d . . . A 2
O2 O 0.25622(15) 1.4133(3) 1.04942(17) 0.0267(9) Uani 1 1 d . . . A 2
O3 O 0.06368(14) 1.2420(3) 1.07720(13) 0.0149(7) Uani 1 1 d . . . A 2
N1 N 0.24261(17) 1.5859(4) 1.00479(18) 0.0196(9) Uani 1 1 d . . . A 2
C1 C 0.08141(19) 1.3417(4) 1.05184(18) 0.0123(9) Uani 1 1 d . . . A 2
C2 C 0.1407(2) 1.3644(4) 1.05110(19) 0.0152(9) Uani 1 1 d . . . A 2
H2 H 0.1674 1.3112 1.0680 0.018 Uiso 1 1 calc R U . A 2
C3 C 0.15995(19) 1.4622(4) 1.02637(19) 0.0157(9) Uani 1 1 d . . . A 2
C4 C 0.1215(2) 1.5405(4) 0.99972(19) 0.0146(9) Uani 1 1 d . . . A 2
C5 C 0.0606(2) 1.5184(4) 0.99975(18) 0.0130(9) Uani 1 1 d . . . A 2
C6 C 0.04023(19) 1.4182(4) 1.02772(18) 0.0120(9) Uani 1 1 d . . . A 2
C7 C 0.0224(2) 1.6009(4) 0.97142(19) 0.0146(9) Uani 1 1 d . . . A 2
C8 C 0.0477(2) 1.6922(4) 0.9431(2) 0.0186(10) Uani 1 1 d . . . A 2
H8 H 0.0232 1.7447 0.9227 0.022 Uiso 1 1 calc R U . A 2
C9 C 0.1070(2) 1.7106(5) 0.9432(2) 0.0214(11) Uani 1 1 d . . . A 2
H9 H 0.1219 1.7747 0.9234 0.026 Uiso 1 1 calc R U . A 2
C10 C 0.1440(2) 1.6365(4) 0.9718(2) 0.0180(10) Uani 1 1 d . . . A 2
C11 C 0.2070(2) 1.6601(4) 0.9734(2) 0.0217(11) Uani 1 1 d . . . A 2
C12 C 0.2231(2) 1.4830(4) 1.0278(2) 0.0204(10) Uani 1 1 d . . . A 2
C13 C 0.3057(2) 1.6138(5) 1.0099(2) 0.0212(11) Uani 1 1 d . . . A 2
H13 H 0.3105 1.6922 0.9927 0.025 Uiso 1 1 calc R U . A 2
C14 C 0.3268(2) 1.6248(5) 1.0704(2) 0.0264(12) Uani 1 1 d . . . A 2
H14A H 0.3042 1.6851 1.0892 0.032 Uiso 1 1 calc R U . A 2
H14B H 0.3216 1.5499 1.0899 0.032 Uiso 1 1 calc R U . A 2
C15 C 0.3898(3) 1.6579(5) 1.0728(3) 0.0331(13) Uani 1 1 d . . . A 2
H15A H 0.3939 1.7365 1.0565 0.040 Uiso 1 1 calc R U . A 2
H15B H 0.4038 1.6615 1.1122 0.040 Uiso 1 1 calc R U . A 2
C16 C 0.4266(2) 1.5735(6) 1.0421(3) 0.0343(14) Uani 1 1 d . . . A 2
H16A H 0.4246 1.4956 1.0595 0.041 Uiso 1 1 calc R U . A 2
H16B H 0.4672 1.5997 1.0445 0.041 Uiso 1 1 calc R U . A 2
C17 C 0.4057(2) 1.5662(6) 0.9812(3) 0.0376(15) Uani 1 1 d . . . A 2
H17A H 0.4292 1.5087 0.9616 0.045 Uiso 1 1 calc R U . A 2
H17B H 0.4103 1.6428 0.9631 0.045 Uiso 1 1 calc R U . A 2
C18 C 0.3412(2) 1.5293(5) 0.9768(2) 0.0306(13) Uani 1 1 d . . . A 2
H18A H 0.3273 1.5295 0.9373 0.037 Uiso 1 1 calc R U . A 2
H18B H 0.3370 1.4495 0.9916 0.037 Uiso 1 1 calc R U . A 2
C19 C 0.10538(19) 1.1612(4) 1.0969(2) 0.0154(9) Uani 1 1 d . . . A 2
C20 C 0.1239(2) 1.0773(4) 1.0595(2) 0.0168(10) Uani 1 1 d . . . A 2
C21 C 0.1649(2) 0.9961(4) 1.0797(2) 0.0195(10) Uani 1 1 d . . . A 2
H21 H 0.1785 0.9383 1.0553 0.023 Uiso 1 1 calc R U . A 2
C22 C 0.1861(2) 0.9983(4) 1.1347(2) 0.0213(11) Uani 1 1 d . . . A 2
C23 C 0.1656(2) 1.0817(4) 1.1703(2) 0.0203(10) Uani 1 1 d . . . A 2
H23 H 0.1794 1.0821 1.2081 0.024 Uiso 1 1 calc R U . A 2
C24 C 0.1254(2) 1.1651(4) 1.1526(2) 0.0167(10) Uani 1 1 d . . . A 2
C25 C 0.2310(2) 0.9114(5) 1.1556(2) 0.0264(12) Uani 1 1 d . . . A 2
H25A H 0.2695 0.9450 1.1525 0.040 Uiso 1 1 calc R U . A 2
H25B H 0.2278 0.8403 1.1331 0.040 Uiso 1 1 calc R U . A 2
H25C H 0.2247 0.8927 1.1946 0.040 Uiso 1 1 calc R U . A 2
C26 C 0.1060(2) 1.2556(4) 1.19123(19) 0.0177(10) Uani 1 1 d . . . A 2
C27 C 0.0597(2) 1.3270(4) 1.1876(2) 0.0215(11) Uani 1 1 d . . . A 2
H27 H 0.0329 1.3272 1.1567 0.026 Uiso 1 1 calc R U . A 2
C28 C 0.0547(2) 1.4018(5) 1.2344(2) 0.0224(11) Uani 1 1 d . . . A 2
C29 C 0.0997(2) 1.3861(4) 1.2725(2) 0.0208(10) Uani 1 1 d . . . A 2
C30 C 0.0083(3) 1.4913(5) 1.2413(2) 0.0292(12) Uani 1 1 d . . . A 2
H30A H 0.0264 1.5654 1.2538 0.035 Uiso 1 1 calc R U . A 2
H30B H -0.0171 1.4650 1.2708 0.035 Uiso 1 1 calc R U . A 2
C31 C -0.0283(2) 1.5137(5) 1.1882(2) 0.0308(13) Uani 1 1 d . . . A 2
H31A H -0.0029 1.5402 1.1587 0.037 Uiso 1 1 calc R U . A 2
H31B H -0.0463 1.4396 1.1756 0.037 Uiso 1 1 calc R U . A 2
C32 C -0.0750(3) 1.6035(6) 1.1951(3) 0.0347(14) Uani 1 1 d . . . A 2
H32A H -0.0570 1.6806 1.2019 0.042 Uiso 1 1 calc R U . A 2
H32B H -0.0970 1.5833 1.2281 0.042 Uiso 1 1 calc R U . A 2
C33 C -0.1166(3) 1.6112(6) 1.1439(3) 0.0388(15) Uani 1 1 d . . . A 2
H33A H -0.0953 1.6412 1.1121 0.047 Uiso 1 1 calc R U . A 2
H33B H -0.1302 1.5318 1.1341 0.047 Uiso 1 1 calc R U . A 2
C34 C -0.1679(3) 1.6876(7) 1.1519(3) 0.0456(17) Uani 1 1 d . . . A 2
H34A H -0.1549 1.7685 1.1588 0.055 Uiso 1 1 calc R U . A 2
H34B H -0.1883 1.6609 1.1849 0.055 Uiso 1 1 calc R U . A 2
C35 C -0.2091(4) 1.6850(9) 1.1012(3) 0.067(3) Uani 1 1 d . . . A 2
H35A H -0.2171 1.6040 1.0906 0.101 Uiso 1 1 calc R U . A 2
H35B H -0.1916 1.7254 1.0702 0.101 Uiso 1 1 calc R U . A 2
H35C H -0.2451 1.7238 1.1099 0.101 Uiso 1 1 calc R U . A 2
C36 C 0.1096(2) 1.4507(5) 1.3221(2) 0.0235(11) Uani 1 1 d . . . A 2
C37 C 0.1144(2) 1.5135(5) 1.3616(2) 0.0270(12) Uani 1 1 d . . . A 2
C38 C 0.1369(3) 1.7643(5) 1.3829(3) 0.0317(13) Uani 1 1 d . . . A 2
H38 H 0.1434 1.8239 1.4128 0.038 Uiso 1 1 calc R U . A 2
C39 C 0.0867(3) 1.8075(6) 1.3446(3) 0.0501(19) Uani 1 1 d . . . A 2
H39A H 0.0757 1.7465 1.3177 0.075 Uiso 1 1 calc R U . A 2
H39B H 0.0987 1.8773 1.3246 0.075 Uiso 1 1 calc R U . A 2
H39C H 0.0538 1.8265 1.3670 0.075 Uiso 1 1 calc R U . A 2
C40 C 0.1924(3) 1.7563(6) 1.3507(3) 0.0420(16) Uani 1 1 d . . . A 2
H40A H 0.2020 1.8333 1.3362 0.063 Uiso 1 1 calc R U . A 2
H40B H 0.1867 1.7017 1.3196 0.063 Uiso 1 1 calc R U . A 2
H40C H 0.2240 1.7288 1.3757 0.063 Uiso 1 1 calc R U . A 2
C41 C 0.0508(3) 1.6186(7) 1.4557(3) 0.0455(17) Uani 1 1 d . . . A 2
H41 H 0.0542 1.5521 1.4824 0.055 Uiso 1 1 calc R U . A 2
C42 C 0.0410(4) 1.7267(8) 1.4904(4) 0.068(2) Uani 1 1 d . . . A 2
H42A H 0.0338 1.7935 1.4657 0.101 Uiso 1 1 calc R U . A 2
H42B H 0.0753 1.7418 1.5146 0.101 Uiso 1 1 calc R U . A 2
H42C H 0.0077 1.7145 1.5133 0.101 Uiso 1 1 calc R U . A 2
C43 C -0.0023(3) 1.5934(8) 1.4173(4) 0.064(2) Uani 1 1 d . . . A 2
H43A H 0.0029 1.5190 1.3983 0.096 Uiso 1 1 calc R U . A 2
H43B H -0.0070 1.6558 1.3897 0.096 Uiso 1 1 calc R U . A 2
H43C H -0.0366 1.5895 1.4395 0.096 Uiso 1 1 calc R U . A 2
C44 C 0.1843(3) 1.5764(6) 1.4644(3) 0.0363(14) Uani 1 1 d . . . A 2
H44 H 0.2193 1.5853 1.4421 0.044 Uiso 1 1 calc R U . A 2
C45 C 0.1932(4) 1.6532(7) 1.5153(3) 0.055(2) Uani 1 1 d . . . A 2
H45A H 0.1971 1.7344 1.5036 0.083 Uiso 1 1 calc R U . A 2
H45B H 0.2282 1.6290 1.5364 0.083 Uiso 1 1 calc R U . A 2
H45C H 0.1600 1.6459 1.5388 0.083 Uiso 1 1 calc R U . A 2
C46 C 0.1812(3) 1.4495(6) 1.4807(3) 0.0451(17) Uani 1 1 d . . . A 2
H46A H 0.1756 1.4016 1.4472 0.068 Uiso 1 1 calc R U . A 2
H46B H 0.1488 1.4377 1.5049 0.068 Uiso 1 1 calc R U . A 2
H46C H 0.2172 1.4269 1.5007 0.068 Uiso 1 1 calc R U . A 2
C47 C 0.1028(2) 1.0735(4) 1.0011(2) 0.0206(10) Uani 1 1 d . . . A 2
C48 C 0.0505(2) 1.1047(4) 0.9763(2) 0.0201(10) Uani 1 1 d . . . A 2
H48 H 0.0203 1.1387 0.9962 0.024 Uiso 1 1 calc R U . A 2
C49 C 0.0460(2) 1.0815(4) 0.9187(2) 0.0212(11) Uani 1 1 d . . . A 2
C50 C 0.0952(2) 1.0327(5) 0.9004(2) 0.0257(12) Uani 1 1 d . . . A 2
C51 C -0.0056(2) 1.1045(5) 0.8803(2) 0.0275(12) Uani 1 1 d . . . A 2
H51A H -0.0312 1.0355 0.8806 0.033 Uiso 1 1 calc R U . A 2
H51B H 0.0076 1.1133 0.8420 0.033 Uiso 1 1 calc R U . A 2
C52 C -0.0410(2) 1.2117(5) 0.8944(2) 0.0252(11) Uani 1 1 d . . . A 2
H52A H -0.0148 1.2780 0.9028 0.030 Uiso 1 1 calc R U . A 2
H52B H -0.0630 1.1959 0.9279 0.030 Uiso 1 1 calc R U . A 2
C53 C -0.0829(2) 1.2438(5) 0.8453(2) 0.0242(11) Uani 1 1 d . . . A 2
H53A H -0.0602 1.2673 0.8132 0.029 Uiso 1 1 calc R U . A 2
H53B H -0.1053 1.1737 0.8341 0.029 Uiso 1 1 calc R U . A 2
C54 C -0.1244(2) 1.3410(5) 0.8581(2) 0.0256(11) Uani 1 1 d . . . A 2
H54A H -0.1023 1.4103 0.8710 0.031 Uiso 1 1 calc R U . A 2
H54B H -0.1489 1.3161 0.8886 0.031 Uiso 1 1 calc R U . A 2
C55 C -0.1628(2) 1.3736(5) 0.8068(2) 0.0291(12) Uani 1 1 d . . . A 2
H55A H -0.1382 1.4048 0.7777 0.035 Uiso 1 1 calc R U . A 2
H55B H -0.1818 1.3024 0.7919 0.035 Uiso 1 1 calc R U . A 2
C56 C -0.2084(3) 1.4627(6) 0.8191(3) 0.0372(14) Uani 1 1 d . . . A 2
H56A H -0.2294 1.4845 0.7843 0.056 Uiso 1 1 calc R U . A 2
H56B H -0.1901 1.5320 0.8358 0.056 Uiso 1 1 calc R U . A 2
H56C H -0.2354 1.4295 0.8450 0.056 Uiso 1 1 calc R U . A 2
C57 C 0.1047(3) 0.9930(5) 0.8453(2) 0.0311(13) Uani 1 1 d . . . A 2
C58 C 0.1099(3) 0.9546(6) 0.7994(2) 0.0321(13) Uani 1 1 d . . . A 2
C59 C 0.0430(3) 0.8192(5) 0.7124(3) 0.0320(13) Uani 1 1 d . . . A 2
H59 H 0.0394 0.7510 0.7379 0.038 Uiso 1 1 calc R U . A 2
C60 C -0.0079(3) 0.8982(7) 0.7230(4) 0.0532(19) Uani 1 1 d . . . A 2
H60A H -0.0437 0.8530 0.7198 0.080 Uiso 1 1 calc R U . A 2
H60B H -0.0095 0.9613 0.6956 0.080 Uiso 1 1 calc R U . A 2
H60C H -0.0034 0.9313 0.7605 0.080 Uiso 1 1 calc R U . A 2
C61 C 0.0382(4) 0.7705(8) 0.6536(3) 0.062(2) Uani 1 1 d . . . A 2
H61A H 0.0377 0.8347 0.6268 0.093 Uiso 1 1 calc R U . A 2
H61B H 0.0026 0.7254 0.6487 0.093 Uiso 1 1 calc R U . A 2
H61C H 0.0713 0.7199 0.6475 0.093 Uiso 1 1 calc R U . A 2
C62 C 0.1349(3) 1.0001(7) 0.6794(3) 0.0485(19) Uani 1 1 d . . . A 2
H62 H 0.1320 0.9634 0.6417 0.058 Uiso 1 1 calc R U . A 2
C63 C 0.0943(5) 1.1050(9) 0.6781(5) 0.082(3) Uani 1 1 d . U . A 2
H63A H 0.0552 1.0795 0.6670 0.123 Uiso 1 1 calc R U . A 2
H63B H 0.1074 1.1623 0.6513 0.123 Uiso 1 1 calc R U . A 2
H63C H 0.0942 1.1403 0.7152 0.123 Uiso 1 1 calc R U . A 2
C64 C 0.1965(4) 1.0447(8) 0.6886(4) 0.062(2) Uani 1 1 d . U . A 2
H64A H 0.2063 1.0945 0.6573 0.093 Uiso 1 1 calc R U . A 2
H64B H 0.2231 0.9785 0.6912 0.093 Uiso 1 1 calc R U . A 2
H64C H 0.1995 1.0898 0.7232 0.093 Uiso 1 1 calc R U . A 2
C65 C 0.1734(3) 0.7728(7) 0.7402(3) 0.0452(17) Uani 1 1 d . . . A 2
H65 H 0.2116 0.8090 0.7502 0.054 Uiso 1 1 calc R U . A 2
C66 C 0.1583(5) 0.6813(10) 0.7814(5) 0.089(3) Uani 1 1 d . U . A 2
H66A H 0.1879 0.6204 0.7824 0.134 Uiso 1 1 calc R U . A 2
H66B H 0.1209 0.6471 0.7704 0.134 Uiso 1 1 calc R U . A 2
H66C H 0.1563 0.7164 0.8184 0.134 Uiso 1 1 calc R U . A 2
C67 C 0.1769(7) 0.6904(15) 0.6886(7) 0.133(5) Uani 1 1 d . U . A 2
H67A H 0.1949 0.7320 0.6583 0.200 Uiso 1 1 calc R U . A 2
H67B H 0.1380 0.6658 0.6763 0.200 Uiso 1 1 calc R U . A 2
H67C H 0.2001 0.6218 0.6990 0.200 Uiso 1 1 calc R U . A 2
C68 C 0.3033(11) 0.8950(18) 0.8550(10) 0.091(7) Uani 0.5 1 d . . P B 2
H68A H 0.2887 0.8526 0.8873 0.109 Uiso 0.5 1 calc R U P B 2
H68B H 0.3000 0.8419 0.8226 0.109 Uiso 0.5 1 calc R U P B 2
Cl1 Cl 0.3661(4) 0.9211(10) 0.8668(4) 0.156(4) Uani 0.5 1 d . . P B 2
Cl2 Cl 0.2558(4) 1.0217(13) 0.8406(4) 0.180(5) Uani 0.5 1 d . . P B 2


_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 C29 1.726(5) . ?
S1 C26 1.734(5) . ?
S2 C50 1.725(5) . ?
S2 C47 1.727(5) . ?
Si1 C37 1.845(6) . ?
Si1 C38 1.875(6) . ?
Si1 C44 1.887(6) . ?
Si1 C41 1.901(7) . ?
Si2 C58 1.838(6) . ?
Si2 C62 1.860(7) . ?
Si2 C59 1.884(6) . ?
Si2 C65 1.889(7) . ?
O1 C11 1.220(6) . ?
O2 C12 1.212(6) . ?
O3 C1 1.370(6) . ?
O3 C19 1.409(5) . ?
N1 C11 1.388(6) . ?
N1 C12 1.389(7) . ?
N1 C13 1.501(6) . ?
C1 C2 1.402(6) . ?
C1 C6 1.405(6) . ?
C2 C3 1.356(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(7) . ?
C3 C12 1.485(6) . ?
C4 C10 1.404(7) . ?
C4 C5 1.436(6) . ?
C5 C6 1.425(6) . ?
C5 C7 1.447(6) . ?
C6 C7 1.473(6) 3_587 ?
C7 C8 1.395(7) . ?
C7 C6 1.473(6) 3_587 ?
C8 C9 1.393(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.488(7) . ?
C13 C14 1.520(7) . ?
C13 C18 1.521(8) . ?
C13 H13 1.0000 . ?
C14 C15 1.509(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.555(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.398(7) . ?
C19 C20 1.399(7) . ?
C20 C21 1.406(7) . ?
C20 C47 1.465(7) . ?
C21 C22 1.389(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(8) . ?
C22 C25 1.513(7) . ?
C23 C24 1.391(7) . ?
C23 H23 0.9500 . ?
C24 C26 1.478(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.353(7) . ?
C27 C28 1.424(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(7) . ?
C28 C30 1.504(8) . ?
C29 C36 1.415(7) . ?
C30 C31 1.525(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.513(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.534(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.500(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.516(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.193(8) . ?
C38 C39 1.535(9) . ?
C38 C40 1.537(9) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.519(10) . ?
C41 C43 1.535(11) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.513(10) . ?
C44 C45 1.516(8) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.377(7) . ?
C48 C49 1.410(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.363(8) . ?
C49 C51 1.505(7) . ?
C50 C57 1.428(8) . ?
C51 C52 1.526(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.541(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.516(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.536(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.512(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.200(8) . ?
C59 C61 1.519(9) . ?
C59 C60 1.522(9) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.527(10) . ?
C62 C63 1.530(13) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.497(13) . ?
C65 C67 1.565(16) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 Cl1 1.50(3) . ?
C68 Cl2 1.85(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

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
C29 S1 C26 91.2(2) . . ?
C50 S2 C47 91.2(3) . . ?
C37 Si1 C38 105.9(3) . . ?
C37 Si1 C44 106.2(3) . . ?
C38 Si1 C44 110.2(3) . . ?
C37 Si1 C41 106.9(3) . . ?
C38 Si1 C41 115.2(3) . . ?
C44 Si1 C41 111.8(3) . . ?
C58 Si2 C62 109.1(3) . . ?
C58 Si2 C59 106.8(3) . . ?
C62 Si2 C59 112.2(3) . . ?
C58 Si2 C65 105.0(3) . . ?
C62 Si2 C65 111.8(4) . . ?
C59 Si2 C65 111.5(3) . . ?
C1 O3 C19 119.0(4) . . ?
C11 N1 C12 122.8(4) . . ?
C11 N1 C13 118.1(4) . . ?
C12 N1 C13 118.9(4) . . ?
O3 C1 C2 118.4(4) . . ?
O3 C1 C6 119.6(4) . . ?
C2 C1 C6 122.0(4) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 C12 117.9(4) . . ?
C4 C3 C12 121.0(4) . . ?
C3 C4 C10 118.6(4) . . ?
C3 C4 C5 119.6(4) . . ?
C10 C4 C5 121.7(4) . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C7 122.7(4) . . ?
C4 C5 C7 117.9(4) . . ?
C1 C6 C5 117.7(4) . . ?
C1 C6 C7 123.8(4) . 3_587 ?
C5 C6 C7 118.4(4) . 3_587 ?
C8 C7 C5 117.3(4) . . ?
C8 C7 C6 123.8(4) . 3_587 ?
C5 C7 C6 118.8(4) . 3_587 ?
C9 C8 C7 123.5(4) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C4 119.3(4) . . ?
C9 C10 C11 119.6(4) . . ?
C4 C10 C11 121.1(4) . . ?
O1 C11 N1 121.6(4) . . ?
O1 C11 C10 120.7(5) . . ?
N1 C11 C10 117.7(4) . . ?
O2 C12 N1 121.4(4) . . ?
O2 C12 C3 120.7(5) . . ?
N1 C12 C3 117.9(4) . . ?
N1 C13 C14 111.7(4) . . ?
N1 C13 C18 111.8(4) . . ?
C14 C13 C18 113.2(4) . . ?
N1 C13 H13 106.6 . . ?
C14 C13 H13 106.6 . . ?
C18 C13 H13 106.6 . . ?
C15 C14 C13 109.2(5) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 112.9(5) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 110.0(5) . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 C18 110.2(5) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 109.5(5) . . ?
C13 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C13 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C24 C19 C20 122.6(4) . . ?
C24 C19 O3 119.7(4) . . ?
C20 C19 O3 117.6(4) . . ?
C19 C20 C21 117.2(4) . . ?
C19 C20 C47 122.5(4) . . ?
C21 C20 C47 120.4(4) . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 C25 120.2(5) . . ?
C21 C22 C25 120.9(5) . . ?
C22 C23 C24 122.1(5) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C19 117.5(5) . . ?
C23 C24 C26 120.7(4) . . ?
C19 C24 C26 121.8(4) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C24 130.5(4) . . ?
C27 C26 S1 111.2(4) . . ?
C24 C26 S1 118.3(4) . . ?
C26 C27 C28 114.1(4) . . ?
C26 C27 H27 123.0 . . ?
C28 C27 H27 123.0 . . ?
C29 C28 C27 111.2(5) . . ?
C29 C28 C30 123.0(5) . . ?
C27 C28 C30 125.7(5) . . ?
C28 C29 C36 125.8(5) . . ?
C28 C29 S1 112.3(4) . . ?
C36 C29 S1 121.9(4) . . ?
C28 C30 C31 113.5(5) . . ?
C28 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C28 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 113.5(5) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 112.3(5) . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 114.0(6) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 111.2(6) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C29 173.4(6) . . ?
C36 C37 Si1 174.3(5) . . ?
C39 C38 C40 110.5(6) . . ?
C39 C38 Si1 112.9(5) . . ?
C40 C38 Si1 111.1(4) . . ?
C39 C38 H38 107.3 . . ?
C40 C38 H38 107.3 . . ?
Si1 C38 H38 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 110.4(7) . . ?
C42 C41 Si1 113.3(6) . . ?
C43 C41 Si1 113.5(5) . . ?
C42 C41 H41 106.3 . . ?
C43 C41 H41 106.3 . . ?
Si1 C41 H41 106.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C45 110.9(6) . . ?
C46 C44 Si1 112.4(5) . . ?
C45 C44 Si1 113.0(5) . . ?
C46 C44 H44 106.7 . . ?
C45 C44 H44 106.7 . . ?
Si1 C44 H44 106.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C20 131.2(5) . . ?
C48 C47 S2 110.8(4) . . ?
C20 C47 S2 118.0(4) . . ?
C47 C48 C49 113.8(5) . . ?
C47 C48 H48 123.1 . . ?
C49 C48 H48 123.1 . . ?
C50 C49 C48 111.6(5) . . ?
C50 C49 C51 122.1(5) . . ?
C48 C49 C51 126.3(5) . . ?
C49 C50 C57 126.7(5) . . ?
C49 C50 S2 112.7(4) . . ?
C57 C50 S2 120.5(4) . . ?
C49 C51 C52 115.3(4) . . ?
C49 C51 H51A 108.4 . . ?
C52 C51 H51A 108.4 . . ?
C49 C51 H51B 108.4 . . ?
C52 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 C53 110.5(4) . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 114.0(4) . . ?
C54 C53 H53A 108.8 . . ?
C52 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 C55 111.7(5) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 113.4(5) . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C50 175.8(7) . . ?
C57 C58 Si2 176.1(6) . . ?
C61 C59 C60 110.5(6) . . ?
C61 C59 Si2 113.3(5) . . ?
C60 C59 Si2 114.0(5) . . ?
C61 C59 H59 106.1 . . ?
C60 C59 H59 106.1 . . ?
Si2 C59 H59 106.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C62 C63 108.2(7) . . ?
C64 C62 Si2 113.2(6) . . ?
C63 C62 Si2 113.2(6) . . ?
C64 C62 H62 107.3 . . ?
C63 C62 H62 107.3 . . ?
Si2 C62 H62 107.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C67 97.0(9) . . ?
C66 C65 Si2 112.5(6) . . ?
C67 C65 Si2 112.6(7) . . ?
C66 C65 H65 111.3 . . ?
C67 C65 H65 111.3 . . ?
Si2 C65 H65 111.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Cl1 C68 Cl2 116.4(13) . . ?
Cl1 C68 H68A 108.2 . . ?
Cl2 C68 H68A 108.2 . . ?
Cl1 C68 H68B 108.2 . . ?
Cl2 C68 H68B 108.2 . . ?
H68A C68 H68B 107.3 . . ?

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
C19 O3 C1 C2 -5.8(6) . . . . ?
C19 O3 C1 C6 174.5(4) . . . . ?
O3 C1 C2 C3 179.9(4) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C1 C2 C3 C12 178.8(4) . . . . ?
C2 C3 C4 C10 -176.0(5) . . . . ?
C12 C3 C4 C10 3.2(7) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C12 C3 C4 C5 -179.2(4) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C10 C4 C5 C6 178.5(4) . . . . ?
C3 C4 C5 C7 -179.5(4) . . . . ?
C10 C4 C5 C7 -2.0(7) . . . . ?
O3 C1 C6 C5 -177.4(4) . . . . ?
C2 C1 C6 C5 2.9(7) . . . . ?
O3 C1 C6 C7 1.0(7) . . . 3_587 ?
C2 C1 C6 C7 -178.6(4) . . . 3_587 ?
C4 C5 C6 C1 -3.2(6) . . . . ?
C7 C5 C6 C1 177.4(4) . . . . ?
C4 C5 C6 C7 178.3(4) . . . 3_587 ?
C7 C5 C6 C7 -1.1(7) . . . 3_587 ?
C6 C5 C7 C8 -176.7(4) . . . . ?
C4 C5 C7 C8 3.9(6) . . . . ?
C6 C5 C7 C6 1.1(7) . . . 3_587 ?
C4 C5 C7 C6 -178.3(4) . . . 3_587 ?
C5 C7 C8 C9 -3.2(7) . . . . ?
C6 C7 C8 C9 179.0(5) 3_587 . . . ?
C7 C8 C9 C10 0.5(8) . . . . ?
C8 C9 C10 C4 1.6(8) . . . . ?
C8 C9 C10 C11 -177.4(5) . . . . ?
C3 C4 C10 C9 176.8(5) . . . . ?
C5 C4 C10 C9 -0.7(7) . . . . ?
C3 C4 C10 C11 -4.2(7) . . . . ?
C5 C4 C10 C11 178.3(5) . . . . ?
C12 N1 C11 O1 -171.2(5) . . . . ?
C13 N1 C11 O1 3.7(8) . . . . ?
C12 N1 C11 C10 9.3(8) . . . . ?
C13 N1 C11 C10 -175.9(4) . . . . ?
C9 C10 C11 O1 -2.3(8) . . . . ?
C4 C10 C11 O1 178.7(5) . . . . ?
C9 C10 C11 N1 177.2(5) . . . . ?
C4 C10 C11 N1 -1.7(8) . . . . ?
C11 N1 C12 O2 171.3(5) . . . . ?
C13 N1 C12 O2 -3.5(8) . . . . ?
C11 N1 C12 C3 -10.2(7) . . . . ?
C13 N1 C12 C3 174.9(4) . . . . ?
C2 C3 C12 O2 1.5(7) . . . . ?
C4 C3 C12 O2 -177.8(5) . . . . ?
C2 C3 C12 N1 -177.0(4) . . . . ?
C4 C3 C12 N1 3.7(7) . . . . ?
C11 N1 C13 C14 123.7(5) . . . . ?
C12 N1 C13 C14 -61.2(6) . . . . ?
C11 N1 C13 C18 -108.3(5) . . . . ?
C12 N1 C13 C18 66.8(6) . . . . ?
N1 C13 C14 C15 -177.6(4) . . . . ?
C18 C13 C14 C15 55.2(6) . . . . ?
C13 C14 C15 C16 -56.2(6) . . . . ?
C14 C15 C16 C17 58.6(7) . . . . ?
C15 C16 C17 C18 -57.4(7) . . . . ?
N1 C13 C18 C17 177.1(4) . . . . ?
C14 C13 C18 C17 -55.7(6) . . . . ?
C16 C17 C18 C13 55.9(7) . . . . ?
C1 O3 C19 C24 94.9(5) . . . . ?
C1 O3 C19 C20 -86.9(5) . . . . ?
C24 C19 C20 C21 -1.0(7) . . . . ?
O3 C19 C20 C21 -179.1(4) . . . . ?
C24 C19 C20 C47 180.0(5) . . . . ?
O3 C19 C20 C47 1.9(7) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C47 C20 C21 C22 179.4(5) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
C20 C21 C22 C25 -179.0(5) . . . . ?
C21 C22 C23 C24 -1.4(8) . . . . ?
C25 C22 C23 C24 178.4(5) . . . . ?
C22 C23 C24 C19 0.8(7) . . . . ?
C22 C23 C24 C26 -177.8(5) . . . . ?
C20 C19 C24 C23 0.5(7) . . . . ?
O3 C19 C24 C23 178.5(4) . . . . ?
C20 C19 C24 C26 179.0(4) . . . . ?
O3 C19 C24 C26 -3.0(7) . . . . ?
C23 C24 C26 C27 -163.4(5) . . . . ?
C19 C24 C26 C27 18.1(8) . . . . ?
C23 C24 C26 S1 16.6(6) . . . . ?
C19 C24 C26 S1 -161.9(4) . . . . ?
C29 S1 C26 C27 0.7(4) . . . . ?
C29 S1 C26 C24 -179.3(4) . . . . ?
C24 C26 C27 C28 178.6(5) . . . . ?
S1 C26 C27 C28 -1.4(6) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C26 C27 C28 C30 178.9(5) . . . . ?
C27 C28 C29 C36 176.4(5) . . . . ?
C30 C28 C29 C36 -1.0(9) . . . . ?
C27 C28 C29 S1 -1.0(6) . . . . ?
C30 C28 C29 S1 -178.4(4) . . . . ?
C26 S1 C29 C28 0.2(4) . . . . ?
C26 S1 C29 C36 -177.3(5) . . . . ?
C29 C28 C30 C31 165.7(5) . . . . ?
C27 C28 C30 C31 -11.3(8) . . . . ?
C28 C30 C31 C32 179.9(5) . . . . ?
C30 C31 C32 C33 -171.5(6) . . . . ?
C31 C32 C33 C34 172.4(6) . . . . ?
C32 C33 C34 C35 -176.3(7) . . . . ?
C37 Si1 C38 C39 65.9(5) . . . . ?
C44 Si1 C38 C39 -179.6(5) . . . . ?
C41 Si1 C38 C39 -51.9(6) . . . . ?
C37 Si1 C38 C40 -58.8(5) . . . . ?
C44 Si1 C38 C40 55.7(5) . . . . ?
C41 Si1 C38 C40 -176.7(4) . . . . ?
C37 Si1 C44 C46 -49.6(6) . . . . ?
C38 Si1 C44 C46 -163.9(5) . . . . ?
C41 Si1 C44 C46 66.6(6) . . . . ?
C37 Si1 C44 C45 -176.2(6) . . . . ?
C38 Si1 C44 C45 69.6(6) . . . . ?
C41 Si1 C44 C45 -59.9(7) . . . . ?
C19 C20 C47 C48 -31.1(8) . . . . ?
C21 C20 C47 C48 150.0(5) . . . . ?
C19 C20 C47 S2 151.6(4) . . . . ?
C21 C20 C47 S2 -27.4(6) . . . . ?
C50 S2 C47 C48 -1.1(4) . . . . ?
C50 S2 C47 C20 176.7(4) . . . . ?
C20 C47 C48 C49 -176.7(5) . . . . ?
S2 C47 C48 C49 0.8(6) . . . . ?
C47 C48 C49 C50 0.0(7) . . . . ?
C47 C48 C49 C51 179.3(5) . . . . ?
C48 C49 C50 C57 176.8(5) . . . . ?
C51 C49 C50 C57 -2.5(9) . . . . ?
C48 C49 C50 S2 -0.9(6) . . . . ?
C51 C49 C50 S2 179.8(4) . . . . ?
C47 S2 C50 C49 1.2(4) . . . . ?
C47 S2 C50 C57 -176.7(5) . . . . ?
C50 C49 C51 C52 -147.1(5) . . . . ?
C48 C49 C51 C52 33.7(8) . . . . ?
C49 C51 C52 C53 166.1(5) . . . . ?
C51 C52 C53 C54 173.4(5) . . . . ?
C52 C53 C54 C55 176.9(5) . . . . ?
C53 C54 C55 C56 174.8(5) . . . . ?
C58 Si2 C59 C61 173.8(5) . . . . ?
C62 Si2 C59 C61 54.3(6) . . . . ?
C65 Si2 C59 C61 -72.0(6) . . . . ?
C58 Si2 C59 C60 46.3(6) . . . . ?
C62 Si2 C59 C60 -73.2(6) . . . . ?
C65 Si2 C59 C60 160.5(5) . . . . ?
C58 Si2 C62 C64 69.6(7) . . . . ?
C59 Si2 C62 C64 -172.3(6) . . . . ?
C65 Si2 C62 C64 -46.1(7) . . . . ?
C58 Si2 C62 C63 -54.0(7) . . . . ?
C59 Si2 C62 C63 64.1(7) . . . . ?
C65 Si2 C62 C63 -169.7(6) . . . . ?
C58 Si2 C65 C66 61.6(7) . . . . ?
C62 Si2 C65 C66 179.8(7) . . . . ?
C59 Si2 C65 C66 -53.7(7) . . . . ?
C58 Si2 C65 C67 169.9(8) . . . . ?
C62 Si2 C65 C67 -71.9(9) . . . . ?
C59 Si2 C65 C67 54.7(9) . . . . ?

_refine_diff_density_max         2.048
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.125

