# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ybdadosi
_database_code_depnum_ccdc_archive 'CCDC 2027619'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H71 N3 O3 Si2 Yb, 1.5(C4 H8 O)'
_chemical_formula_sum            'C46 H83 N3 O4.50 Si2 Yb'
_chemical_formula_weight         979.37

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'
Yb Yb -0.3850 5.5486 '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                   15.1288(18)
_cell_length_b                   15.8035(18)
_cell_length_c                   22.479(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.070(2)
_cell_angle_gamma                90
_cell_volume                     5274.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6999
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.78

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.858
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36244
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         27.190
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11681
_reflns_number_gt                7768
_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       Smart
_computing_cell_refinement       'Saint 7.34a'
_computing_data_reduction        'Saint 7.34a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+5.3934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11681
_refine_ls_number_parameters     571
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.31675(2) 0.62139(2) 0.59713(2) 0.02332(8) Uani 1 1 d . . . . .
Si1 Si 0.12761(12) 0.74969(11) 0.56064(8) 0.0387(4) Uani 1 1 d . . . . .
Si2 Si 0.16559(12) 0.67329(11) 0.68416(7) 0.0358(4) Uani 1 1 d . . . . .
O1 O 0.2802(2) 0.5755(2) 0.50629(15) 0.0244(8) Uani 1 1 d . . . . .
O2 O 0.4135(3) 0.4971(2) 0.61428(17) 0.0318(9) Uani 1 1 d . . . . .
O3 O 0.2356(3) 0.4910(2) 0.61008(17) 0.0355(9) Uani 1 1 d . . . . .
N1 N 0.4093(3) 0.6819(3) 0.53778(19) 0.0252(9) Uani 1 1 d . . . . .
N2 N 0.4389(3) 0.6943(3) 0.65768(19) 0.0285(10) Uani 1 1 d . . . . .
N3 N 0.1967(3) 0.6901(3) 0.6160(2) 0.0318(11) Uani 1 1 d . . . . .
C1 C 0.3813(3) 0.6714(3) 0.4753(2) 0.0244(11) Uani 1 1 d . . . . .
C2 C 0.3109(3) 0.6113(3) 0.4601(2) 0.0240(11) Uani 1 1 d . . . . .
C3 C 0.2759(3) 0.5932(3) 0.3984(2) 0.0250(11) Uani 1 1 d . . . . .
C4 C 0.3079(4) 0.6406(3) 0.3551(2) 0.0265(12) Uani 1 1 d . . . . .
H4A H 0.284196 0.629148 0.313599 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3727(4) 0.7043(3) 0.3687(2) 0.0297(12) Uani 1 1 d . . . . .
C6 C 0.4087(4) 0.7187(3) 0.4297(2) 0.0286(12) Uani 1 1 d . . . . .
H6A H 0.452816 0.761576 0.440429 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2028(4) 0.5260(4) 0.3805(2) 0.0289(12) Uani 1 1 d . . . . .
C8 C 0.1734(4) 0.5170(4) 0.3114(3) 0.0368(14) Uani 1 1 d . . . . .
H8A H 0.225487 0.501528 0.293743 0.055 Uiso 1 1 calc R U . . .
H8B H 0.148610 0.570949 0.294205 0.055 Uiso 1 1 calc R U . . .
H8C H 0.127241 0.472908 0.302323 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1192(4) 0.5496(4) 0.4055(3) 0.0358(14) Uani 1 1 d . . . . .
H9A H 0.135280 0.555533 0.449620 0.054 Uiso 1 1 calc R U . . .
H9B H 0.073647 0.505106 0.395241 0.054 Uiso 1 1 calc R U . . .
H9C H 0.094809 0.603294 0.387590 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2390(4) 0.4395(3) 0.4053(3) 0.0345(13) Uani 1 1 d . . . . .
H10A H 0.256543 0.442563 0.449560 0.052 Uiso 1 1 calc R U . . .
H10B H 0.291464 0.424269 0.387961 0.052 Uiso 1 1 calc R U . . .
H10C H 0.191935 0.396584 0.394282 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3971(5) 0.7574(4) 0.3174(3) 0.0437(16) Uani 1 1 d . . . . .
C12 C 0.3177(6) 0.8093(5) 0.2879(4) 0.083(3) Uani 1 1 d . . . . .
H12A H 0.299171 0.846608 0.318132 0.124 Uiso 1 1 calc R U . . .
H12B H 0.267696 0.771661 0.270938 0.124 Uiso 1 1 calc R U . . .
H12C H 0.334279 0.843506 0.255395 0.124 Uiso 1 1 calc R U . . .
C13 C 0.4269(6) 0.6986(5) 0.2698(3) 0.065(2) Uani 1 1 d . . . . .
H13A H 0.447397 0.732867 0.238798 0.097 Uiso 1 1 calc R U . . .
H13B H 0.375914 0.663363 0.250809 0.097 Uiso 1 1 calc R U . . .
H13C H 0.476226 0.662173 0.289806 0.097 Uiso 1 1 calc R U . . .
C14 C 0.4781(6) 0.8148(4) 0.3402(3) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.464132 0.852729 0.371660 0.087 Uiso 1 1 calc R U . . .
H14B H 0.491477 0.848489 0.306396 0.087 Uiso 1 1 calc R U . . .
H14C H 0.530520 0.780039 0.357130 0.087 Uiso 1 1 calc R U . . .
C15 C 0.4918(4) 0.7090(3) 0.5646(3) 0.0283(12) Uani 1 1 d . . . . .
C16 C 0.5060(4) 0.7195(3) 0.6287(2) 0.0293(12) Uani 1 1 d . . . . .
C17 C 0.5692(4) 0.7198(4) 0.5328(3) 0.0353(13) Uani 1 1 d . . . . .
H17A H 0.569736 0.777845 0.517584 0.053 Uiso 1 1 calc R U . . .
H17B H 0.562899 0.680064 0.498749 0.053 Uiso 1 1 calc R U . . .
H17C H 0.625710 0.708452 0.561169 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5919(4) 0.7574(4) 0.6614(3) 0.0401(15) Uani 1 1 d . . . . .
H18A H 0.586211 0.771369 0.702926 0.060 Uiso 1 1 calc R U . . .
H18B H 0.604887 0.808947 0.640392 0.060 Uiso 1 1 calc R U . . .
H18C H 0.641040 0.716734 0.662247 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4437(4) 0.7238(4) 0.7187(2) 0.0317(13) Uani 1 1 d . . . . .
C20 C 0.4265(4) 0.8101(4) 0.7287(3) 0.0373(14) Uani 1 1 d . . . . .
C21 C 0.4272(5) 0.8366(4) 0.7874(3) 0.0439(16) Uani 1 1 d . . . . .
H21A H 0.415904 0.894519 0.794515 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4437(5) 0.7818(4) 0.8357(3) 0.0459(17) Uani 1 1 d . . . . .
H22A H 0.441696 0.801188 0.875395 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4634(5) 0.6980(4) 0.8258(3) 0.0432(16) Uani 1 1 d . . . . .
H23A H 0.477003 0.660436 0.859268 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4637(4) 0.6676(4) 0.7675(3) 0.0339(13) Uani 1 1 d . . . . .
C25 C 0.4073(4) 0.8748(4) 0.6770(3) 0.0387(14) Uani 1 1 d . . . . .
H25A H 0.423177 0.847939 0.640163 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4632(6) 0.9554(4) 0.6903(3) 0.062(2) Uani 1 1 d . . . . .
H26A H 0.527153 0.940591 0.701647 0.092 Uiso 1 1 calc R U . . .
H26B H 0.444606 0.986190 0.723660 0.092 Uiso 1 1 calc R U . . .
H26C H 0.453865 0.991261 0.654018 0.092 Uiso 1 1 calc R U . . .
C27 C 0.3079(5) 0.8969(4) 0.6623(3) 0.0513(18) Uani 1 1 d . . . . .
H27A H 0.295564 0.932036 0.625768 0.077 Uiso 1 1 calc R U . . .
H27B H 0.291625 0.928126 0.696349 0.077 Uiso 1 1 calc R U . . .
H27C H 0.272239 0.844804 0.655465 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4910(4) 0.5764(4) 0.7574(3) 0.0405(15) Uani 1 1 d . . . . .
H28A H 0.458987 0.558420 0.716243 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5918(5) 0.5708(5) 0.7589(4) 0.064(2) Uani 1 1 d . . . . .
H29A H 0.607256 0.605870 0.726439 0.095 Uiso 1 1 calc R U . . .
H29B H 0.608347 0.511872 0.753052 0.095 Uiso 1 1 calc R U . . .
H29C H 0.624604 0.591097 0.798173 0.095 Uiso 1 1 calc R U . . .
C30 C 0.4659(5) 0.5128(4) 0.8044(3) 0.0483(17) Uani 1 1 d . . . . .
H30A H 0.401782 0.518246 0.805596 0.073 Uiso 1 1 calc R U . . .
H30B H 0.501804 0.525187 0.844599 0.073 Uiso 1 1 calc R U . . .
H30C H 0.478508 0.455010 0.792625 0.073 Uiso 1 1 calc R U . . .
C31 C 0.0280(5) 0.6872(5) 0.5179(3) 0.0539(19) Uani 1 1 d . . . . .
H31A H -0.007213 0.722966 0.486416 0.081 Uiso 1 1 calc R U . . .
H31B H -0.010081 0.668881 0.546203 0.081 Uiso 1 1 calc R U . . .
H31C H 0.049946 0.637447 0.499115 0.081 Uiso 1 1 calc R U . . .
C32 C 0.0757(5) 0.8452(4) 0.5904(3) 0.0536(19) Uani 1 1 d . . . . .
H32A H 0.038592 0.875587 0.556602 0.080 Uiso 1 1 calc R U . . .
H32B H 0.123471 0.882604 0.611170 0.080 Uiso 1 1 calc R U . . .
H32C H 0.038025 0.827016 0.618995 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1922(5) 0.7893(4) 0.5036(3) 0.0528(19) Uani 1 1 d . . . . .
H33A H 0.153017 0.824595 0.473804 0.079 Uiso 1 1 calc R U . . .
H33B H 0.214108 0.741189 0.483068 0.079 Uiso 1 1 calc R U . . .
H33C H 0.243583 0.822955 0.524091 0.079 Uiso 1 1 calc R U . . .
C34 C 0.0475(4) 0.6331(4) 0.6759(3) 0.0484(17) Uani 1 1 d . . . . .
H34A H 0.034280 0.621296 0.716073 0.073 Uiso 1 1 calc R U . . .
H34B H 0.040962 0.581041 0.651761 0.073 Uiso 1 1 calc R U . . .
H34C H 0.005503 0.675932 0.655508 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1743(5) 0.7658(4) 0.7372(3) 0.0451(16) Uani 1 1 d . . . . .
H35A H 0.150027 0.750002 0.773053 0.068 Uiso 1 1 calc R U . . .
H35B H 0.139734 0.813405 0.716630 0.068 Uiso 1 1 calc R U . . .
H35C H 0.237578 0.782252 0.749576 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2407(5) 0.5905(4) 0.7284(3) 0.0456(16) Uani 1 1 d . . . . .
H36A H 0.238755 0.595824 0.771535 0.068 Uiso 1 1 calc R U . . .
H36B H 0.302628 0.598623 0.722477 0.068 Uiso 1 1 calc R U . . .
H36C H 0.219621 0.534108 0.714053 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4972(5) 0.4971(4) 0.5938(4) 0.062(2) Uani 1 1 d . . . . .
H37A H 0.533167 0.448240 0.610938 0.092 Uiso 1 1 calc R U . . .
H37B H 0.530070 0.549335 0.606967 0.092 Uiso 1 1 calc R U . . .
H37C H 0.485705 0.493719 0.549458 0.092 Uiso 1 1 calc R U . . .
C38 C 0.3657(5) 0.4182(4) 0.6032(4) 0.066(2) Uani 1 1 d . . . . .
H38A H 0.349588 0.408272 0.558995 0.079 Uiso 1 1 calc R U . . .
H38B H 0.405477 0.371469 0.621380 0.079 Uiso 1 1 calc R U . . .
C39 C 0.2875(5) 0.4182(5) 0.6277(5) 0.071(3) Uani 1 1 d . . . . .
H39A H 0.304037 0.415993 0.672446 0.086 Uiso 1 1 calc R U . . .
H39B H 0.251486 0.367179 0.613718 0.086 Uiso 1 1 calc R U . . .
C40 C 0.1497(4) 0.4747(4) 0.5732(3) 0.0364(14) Uani 1 1 d . . . . .
H40A H 0.114129 0.439337 0.595579 0.055 Uiso 1 1 calc R U . . .
H40B H 0.157642 0.445260 0.536203 0.055 Uiso 1 1 calc R U . . .
H40C H 0.118283 0.528404 0.562354 0.055 Uiso 1 1 calc R U . . .
O1S O 0.5131(11) -0.0520(7) 0.5442(7) 0.116(5) Uani 0.5 1 d G U P A -1
C1S C 0.5879(12) -0.0096(12) 0.5821(5) 0.146(7) Uani 0.5 1 d G U P A -1
H1SA H 0.630816 -0.051475 0.604086 0.175 Uiso 0.5 1 calc R U P A -1
H1SB H 0.566312 0.026892 0.612143 0.175 Uiso 0.5 1 calc R U P A -1
C2S C 0.6334(9) 0.0439(12) 0.5396(9) 0.127(7) Uani 0.5 1 d G U P A -1
H2SA H 0.678990 0.010793 0.523351 0.153 Uiso 0.5 1 calc R U P A -1
H2SB H 0.662049 0.095036 0.560264 0.153 Uiso 0.5 1 calc R U P A -1
C3S C 0.5526(12) 0.0669(8) 0.4894(7) 0.101(5) Uani 0.5 1 d G U P A -1
H3SA H 0.518406 0.115336 0.501382 0.121 Uiso 0.5 1 calc R U P A -1
H3SB H 0.572008 0.080363 0.450829 0.121 Uiso 0.5 1 calc R U P A -1
C4S C 0.4973(11) -0.0151(11) 0.4844(6) 0.163(8) Uani 0.5 1 d G U P A -1
H4SA H 0.432459 -0.002684 0.470577 0.195 Uiso 0.5 1 calc R U P A -1
H4SB H 0.516821 -0.054333 0.455095 0.195 Uiso 0.5 1 calc R U P A -1
O2S O 0.7857(12) 0.8558(14) 0.5303(6) 0.256(9) Uani 0.730(11) 1 d G U P B 1
C5S C 0.7725(12) 0.7898(9) 0.4852(9) 0.202(9) Uani 0.730(11) 1 d G U P B 1
H5SA H 0.715709 0.758979 0.485750 0.242 Uiso 0.730(11) 1 calc R U P B 1
H5SB H 0.823032 0.748893 0.492987 0.242 Uiso 0.730(11) 1 calc R U P B 1
C6S C 0.7686(13) 0.8335(12) 0.4238(7) 0.191(8) Uani 0.730(11) 1 d G U P B 1
H6SA H 0.706615 0.852136 0.406045 0.229 Uiso 0.730(11) 1 calc R U P B 1
H6SB H 0.791066 0.796089 0.394643 0.229 Uiso 0.730(11) 1 calc R U P B 1
C7S C 0.8317(13) 0.9095(11) 0.4418(8) 0.202(9) Uani 0.730(11) 1 d G U P B 1
H7SA H 0.895674 0.893120 0.445616 0.243 Uiso 0.730(11) 1 calc R U P B 1
H7SB H 0.817827 0.956354 0.412281 0.243 Uiso 0.730(11) 1 calc R U P B 1
C8S C 0.8095(13) 0.9335(10) 0.5035(9) 0.209(9) Uani 0.730(11) 1 d G U P B 1
H8SA H 0.862415 0.959968 0.529633 0.251 Uiso 0.730(11) 1 calc R U P B 1
H8SB H 0.758673 0.973953 0.498134 0.251 Uiso 0.730(11) 1 calc R U P B 1
O2S* O 0.780(3) 0.969(2) 0.588(2) 0.201(15) Uani 0.270(11) 1 d G U P B 2
C5S* C 0.781(3) 0.892(3) 0.6226(17) 0.185(16) Uani 0.270(11) 1 d G U P B 2
H5SC H 0.719543 0.878839 0.629106 0.221 Uiso 0.270(11) 1 calc R U P B 2
H5SD H 0.821291 0.898396 0.662599 0.221 Uiso 0.270(11) 1 calc R U P B 2
C6S* C 0.815(3) 0.8217(19) 0.586(2) 0.164(16) Uani 0.270(11) 1 d G U P B 2
H6SC H 0.765313 0.795805 0.556460 0.196 Uiso 0.270(11) 1 calc R U P B 2
H6SD H 0.847269 0.777155 0.612434 0.196 Uiso 0.270(11) 1 calc R U P B 2
C7S* C 0.880(3) 0.871(3) 0.553(2) 0.196(17) Uani 0.270(11) 1 d G U P B 2
H7SC H 0.939144 0.879582 0.580005 0.235 Uiso 0.270(11) 1 calc R U P B 2
H7SD H 0.888024 0.842076 0.515723 0.235 Uiso 0.270(11) 1 calc R U P B 2
C8S* C 0.829(3) 0.955(3) 0.539(2) 0.199(17) Uani 0.270(11) 1 d G U P B 2
H8SC H 0.872081 1.001983 0.537756 0.239 Uiso 0.270(11) 1 calc R U P B 2
H8SD H 0.787057 0.951975 0.499759 0.239 Uiso 0.270(11) 1 calc R U 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
Yb1 O1 2.138(3) . ?
Yb1 N3 2.226(5) . ?
Yb1 N1 2.318(4) . ?
Yb1 N2 2.373(4) . ?
Yb1 O2 2.436(4) . ?
Yb1 O3 2.445(4) . ?
Yb1 C2 3.069(5) . ?
Yb1 C1 3.179(5) . ?
Yb1 C15 3.194(5) . ?
Yb1 Si2 3.3835(16) . ?
Yb1 Si1 3.4743(17) . ?
Si1 N3 1.739(5) . ?
Si1 C33 1.863(7) . ?
Si1 C32 1.882(6) . ?
Si1 C31 1.901(7) . ?
Si2 N3 1.709(5) . ?
Si2 C34 1.871(6) . ?
Si2 C35 1.874(6) . ?
Si2 C36 1.885(7) . ?
O1 C2 1.341(6) . ?
O2 C37 1.427(7) . ?
O2 C38 1.438(8) . ?
O3 C39 1.407(8) . ?
O3 C40 1.424(7) . ?
N1 C15 1.347(7) . ?
N1 C1 1.396(6) . ?
N2 C16 1.367(7) . ?
N2 C19 1.438(7) . ?
C1 C6 1.394(7) . ?
C1 C2 1.420(7) . ?
C2 C3 1.415(7) . ?
C3 C4 1.388(7) . ?
C3 C7 1.530(7) . ?
C4 C5 1.397(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(8) . ?
C5 C11 1.528(7) . ?
C6 H6A 0.9500 . ?
C7 C9 1.526(7) . ?
C7 C8 1.537(8) . ?
C7 C10 1.537(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.500(10) . ?
C11 C14 1.532(9) . ?
C11 C13 1.549(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.423(8) . ?
C15 C17 1.496(7) . ?
C16 C18 1.489(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.399(8) . ?
C19 C20 1.413(8) . ?
C20 C21 1.382(8) . ?
C20 C25 1.533(8) . ?
C21 C22 1.374(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(8) . ?
C23 H23A 0.9500 . ?
C24 C28 1.529(9) . ?
C25 C27 1.517(9) . ?
C25 C26 1.527(8) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.522(10) . ?
C28 C30 1.555(8) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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 1.397(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1S C4S 1.4431 . ?
O1S C1S 1.4433 . ?
C1S C2S 1.5347 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.5387 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.5352 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C5S 1.4430 . ?
O2S C8S 1.4434 . ?
C5S C6S 1.5349 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.5387 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.5347 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O2S* C8S* 1.4431 . ?
O2S* C5S* 1.4435 . ?
C5S* C6S* 1.5350 . ?
C5S* H5SC 0.9900 . ?
C5S* H5SD 0.9900 . ?
C6S* C7S* 1.5387 . ?
C6S* H6SC 0.9900 . ?
C6S* H6SD 0.9900 . ?
C7S* C8S* 1.5351 . ?
C7S* H7SC 0.9900 . ?
C7S* H7SD 0.9900 . ?
C8S* H8SC 0.9900 . ?
C8S* H8SD 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
O1 Yb1 N3 106.03(15) . . ?
O1 Yb1 N1 70.39(14) . . ?
N3 Yb1 N1 120.91(16) . . ?
O1 Yb1 N2 138.00(14) . . ?
N3 Yb1 N2 103.20(16) . . ?
N1 Yb1 N2 68.88(15) . . ?
O1 Yb1 O2 85.11(13) . . ?
N3 Yb1 O2 148.31(15) . . ?
N1 Yb1 O2 90.72(14) . . ?
N2 Yb1 O2 85.57(14) . . ?
O1 Yb1 O3 77.51(13) . . ?
N3 Yb1 O3 86.64(15) . . ?
N1 Yb1 O3 142.09(14) . . ?
N2 Yb1 O3 134.02(14) . . ?
O2 Yb1 O3 66.53(13) . . ?
O1 Yb1 C2 21.72(13) . . ?
N3 Yb1 C2 110.41(15) . . ?
N1 Yb1 C2 49.31(14) . . ?
N2 Yb1 C2 118.06(14) . . ?
O2 Yb1 C2 91.01(13) . . ?
O3 Yb1 C2 99.04(13) . . ?
O1 Yb1 C1 47.73(13) . . ?
N3 Yb1 C1 116.07(15) . . ?
N1 Yb1 C1 23.37(14) . . ?
N2 Yb1 C1 92.23(14) . . ?
O2 Yb1 C1 93.56(13) . . ?
O3 Yb1 C1 123.82(13) . . ?
C2 Yb1 C1 26.20(13) . . ?
O1 Yb1 C15 90.15(13) . . ?
N3 Yb1 C15 125.08(15) . . ?
N1 Yb1 C15 21.67(14) . . ?
N2 Yb1 C15 48.09(15) . . ?
O2 Yb1 C15 83.48(13) . . ?
O3 Yb1 C15 148.21(14) . . ?
C2 Yb1 C15 70.04(14) . . ?
C1 Yb1 C15 44.76(14) . . ?
O1 Yb1 Si2 123.71(10) . . ?
N3 Yb1 Si2 26.47(12) . . ?
N1 Yb1 Si2 141.53(11) . . ?
N2 Yb1 Si2 95.11(11) . . ?
O2 Yb1 Si2 123.80(9) . . ?
O3 Yb1 Si2 74.02(10) . . ?
C2 Yb1 Si2 134.46(10) . . ?
C1 Yb1 Si2 142.32(10) . . ?
C15 Yb1 Si2 135.16(10) . . ?
O1 Yb1 Si1 85.54(10) . . ?
N3 Yb1 Si1 25.16(12) . . ?
N1 Yb1 Si1 100.64(11) . . ?
N2 Yb1 Si1 111.55(11) . . ?
O2 Yb1 Si1 161.93(10) . . ?
O3 Yb1 Si1 96.33(10) . . ?
C2 Yb1 Si1 85.96(10) . . ?
C1 Yb1 Si1 91.54(10) . . ?
C15 Yb1 Si1 111.98(10) . . ?
Si2 Yb1 Si1 51.51(4) . . ?
N3 Si1 C33 110.6(3) . . ?
N3 Si1 C32 114.5(3) . . ?
C33 Si1 C32 106.6(3) . . ?
N3 Si1 C31 112.9(3) . . ?
C33 Si1 C31 107.3(3) . . ?
C32 Si1 C31 104.6(3) . . ?
N3 Si1 Yb1 32.95(15) . . ?
C33 Si1 Yb1 80.9(2) . . ?
C32 Si1 Yb1 139.9(2) . . ?
C31 Si1 Yb1 110.7(2) . . ?
N3 Si2 C34 112.7(3) . . ?
N3 Si2 C35 116.8(3) . . ?
C34 Si2 C35 106.1(3) . . ?
N3 Si2 C36 109.8(3) . . ?
C34 Si2 C36 106.5(3) . . ?
C35 Si2 C36 104.1(3) . . ?
N3 Si2 Yb1 35.49(17) . . ?
C34 Si2 Yb1 126.77(19) . . ?
C35 Si2 Yb1 125.7(2) . . ?
C36 Si2 Yb1 74.4(2) . . ?
C2 O1 Yb1 122.1(3) . . ?
C37 O2 C38 113.1(5) . . ?
C37 O2 Yb1 119.5(3) . . ?
C38 O2 Yb1 113.9(4) . . ?
C39 O3 C40 114.5(5) . . ?
C39 O3 Yb1 117.2(4) . . ?
C40 O3 Yb1 120.4(3) . . ?
C15 N1 C1 124.4(4) . . ?
C15 N1 Yb1 118.9(3) . . ?
C1 N1 Yb1 115.4(3) . . ?
C16 N2 C19 117.1(4) . . ?
C16 N2 Yb1 115.8(3) . . ?
C19 N2 Yb1 126.5(3) . . ?
Si2 N3 Si1 119.7(3) . . ?
Si2 N3 Yb1 118.0(3) . . ?
Si1 N3 Yb1 121.9(2) . . ?
C6 C1 N1 126.9(5) . . ?
C6 C1 C2 119.8(5) . . ?
N1 C1 C2 113.0(4) . . ?
C6 C1 Yb1 161.9(4) . . ?
N1 C1 Yb1 41.2(2) . . ?
C2 C1 Yb1 72.6(3) . . ?
O1 C2 C3 123.6(5) . . ?
O1 C2 C1 116.8(4) . . ?
C3 C2 C1 119.5(5) . . ?
O1 C2 Yb1 36.2(2) . . ?
C3 C2 Yb1 158.1(4) . . ?
C1 C2 Yb1 81.2(3) . . ?
C4 C3 C2 117.6(5) . . ?
C4 C3 C7 121.4(5) . . ?
C2 C3 C7 120.9(5) . . ?
C3 C4 C5 124.0(5) . . ?
C3 C4 H4A 118.0 . . ?
C5 C4 H4A 118.0 . . ?
C6 C5 C4 117.3(5) . . ?
C6 C5 C11 123.2(5) . . ?
C4 C5 C11 119.4(5) . . ?
C5 C6 C1 121.4(5) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?
C9 C7 C3 110.0(4) . . ?
C9 C7 C8 107.1(5) . . ?
C3 C7 C8 112.6(4) . . ?
C9 C7 C10 110.2(5) . . ?
C3 C7 C10 109.4(5) . . ?
C8 C7 C10 107.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C5 110.2(6) . . ?
C12 C11 C14 110.2(6) . . ?
C5 C11 C14 111.6(5) . . ?
C12 C11 C13 109.7(7) . . ?
C5 C11 C13 109.6(5) . . ?
C14 C11 C13 105.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 116.0(5) . . ?
N1 C15 C17 124.4(5) . . ?
C16 C15 C17 119.3(5) . . ?
N1 C15 Yb1 39.5(2) . . ?
C16 C15 Yb1 77.9(3) . . ?
C17 C15 Yb1 156.7(4) . . ?
N2 C16 C15 117.8(5) . . ?
N2 C16 C18 122.6(5) . . ?
C15 C16 C18 119.6(5) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.5(5) . . ?
C24 C19 N2 120.4(5) . . ?
C20 C19 N2 119.1(5) . . ?
C21 C20 C19 118.4(6) . . ?
C21 C20 C25 119.1(6) . . ?
C19 C20 C25 122.5(5) . . ?
C22 C21 C20 122.0(6) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C23 C24 C19 118.5(6) . . ?
C23 C24 C28 120.9(5) . . ?
C19 C24 C28 120.5(5) . . ?
C27 C25 C26 109.8(6) . . ?
C27 C25 C20 110.7(5) . . ?
C26 C25 C20 113.0(5) . . ?
C27 C25 H25A 107.7 . . ?
C26 C25 H25A 107.7 . . ?
C20 C25 H25A 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C24 110.4(5) . . ?
C29 C28 C30 108.8(6) . . ?
C24 C28 C30 113.6(5) . . ?
C29 C28 H28A 107.9 . . ?
C24 C28 H28A 107.9 . . ?
C30 C28 H28A 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 O2 111.6(6) . . ?
C39 C38 H38A 109.3 . . ?
O2 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
O2 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 O3 111.0(6) . . ?
C38 C39 H39A 109.4 . . ?
O3 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
O3 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4S O1S C1S 109.5 . . ?
O1S C1S C2S 106.4 . . ?
O1S C1S H1SA 110.4 . . ?
C2S C1S H1SA 110.4 . . ?
O1S C1S H1SB 110.4 . . ?
C2S C1S H1SB 110.4 . . ?
H1SA C1S H1SB 108.6 . . ?
C1S C2S C3S 101.5 . . ?
C1S C2S H2SA 111.5 . . ?
C3S C2S H2SA 111.5 . . ?
C1S C2S H2SB 111.5 . . ?
C3S C2S H2SB 111.5 . . ?
H2SA C2S H2SB 109.3 . . ?
C4S C3S C2S 101.5 . . ?
C4S C3S H3SA 111.5 . . ?
C2S C3S H3SA 111.5 . . ?
C4S C3S H3SB 111.5 . . ?
C2S C3S H3SB 111.5 . . ?
H3SA C3S H3SB 109.3 . . ?
O1S C4S C3S 106.4 . . ?
O1S C4S H4SA 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?
C5S O2S C8S 109.5 . . ?
O2S C5S C6S 106.4 . . ?
O2S C5S H5SA 110.4 . . ?
C6S C5S H5SA 110.4 . . ?
O2S C5S H5SB 110.4 . . ?
C6S C5S H5SB 110.4 . . ?
H5SA C5S H5SB 108.6 . . ?
C5S C6S C7S 101.5 . . ?
C5S C6S H6SA 111.5 . . ?
C7S C6S H6SA 111.5 . . ?
C5S C6S H6SB 111.5 . . ?
C7S C6S H6SB 111.5 . . ?
H6SA C6S H6SB 109.3 . . ?
C8S C7S C6S 101.5 . . ?
C8S C7S H7SA 111.5 . . ?
C6S C7S H7SA 111.5 . . ?
C8S C7S H7SB 111.5 . . ?
C6S C7S H7SB 111.5 . . ?
H7SA C7S H7SB 109.3 . . ?
O2S C8S C7S 106.4 . . ?
O2S C8S H8SA 110.4 . . ?
C7S C8S H8SA 110.4 . . ?
O2S C8S H8SB 110.4 . . ?
C7S C8S H8SB 110.4 . . ?
H8SA C8S H8SB 108.6 . . ?
C8S* O2S* C5S* 109.5 . . ?
O2S* C5S* C6S* 106.4 . . ?
O2S* C5S* H5SC 110.4 . . ?
C6S* C5S* H5SC 110.4 . . ?
O2S* C5S* H5SD 110.4 . . ?
C6S* C5S* H5SD 110.4 . . ?
H5SC C5S* H5SD 108.6 . . ?
C5S* C6S* C7S* 101.5 . . ?
C5S* C6S* H6SC 111.5 . . ?
C7S* C6S* H6SC 111.5 . . ?
C5S* C6S* H6SD 111.5 . . ?
C7S* C6S* H6SD 111.5 . . ?
H6SC C6S* H6SD 109.3 . . ?
C8S* C7S* C6S* 101.5 . . ?
C8S* C7S* H7SC 111.5 . . ?
C6S* C7S* H7SC 111.5 . . ?
C8S* C7S* H7SD 111.5 . . ?
C6S* C7S* H7SD 111.5 . . ?
H7SC C7S* H7SD 109.3 . . ?
O2S* C8S* C7S* 106.4 . . ?
O2S* C8S* H8SC 110.4 . . ?
C7S* C8S* H8SC 110.4 . . ?
O2S* C8S* H8SD 110.4 . . ?
C7S* C8S* H8SD 110.4 . . ?
H8SC C8S* H8SD 108.6 . . ?

_refine_diff_density_max         2.157
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.134



####################################################################### 
# 
# 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_ydadosi
_database_code_depnum_ccdc_archive 'CCDC 2027622'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H73 N2 O5 Si Y, 0.5(C6 H14), 0.5(C4 H8 O)'
_chemical_formula_sum            'C47 H84 N2 O5.50 Si Y'
_chemical_formula_weight         882.16

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.7864(2)
_cell_length_b                   18.1974(2)
_cell_length_c                   18.7593(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.6680(10)
_cell_angle_gamma                90
_cell_volume                     4989.99(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14471
_cell_measurement_theta_min      2.9304
_cell_measurement_theta_max      32.6149

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.236
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlis Pro 1.171.35.19. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103537
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.936
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14579
_reflns_number_gt                10646
_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       'CrysAlis Pro 1.171.35.19'
_computing_cell_refinement       'CrysAlis Pro 1.171.35.19'
_computing_data_reduction        'CrysAlis Pro 1.171.35.19'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+4.7726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14579
_refine_ls_number_parameters     618
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.044
_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
Y1 Y 0.70876(2) 0.38023(2) 0.50208(2) 0.01584(6) Uani 1 1 d . . . . .
Si1 Si 0.81014(5) 0.54948(4) 0.23959(4) 0.02598(16) Uani 1 1 d D . . . .
O1 O 0.73577(11) 0.47271(9) 0.57263(9) 0.0191(3) Uani 1 1 d . . . . .
O2 O 0.54491(11) 0.39245(9) 0.49582(9) 0.0230(4) Uani 1 1 d . . . . .
O3 O 0.64280(12) 0.33528(10) 0.61264(9) 0.0243(4) Uani 1 1 d . . . . .
O4 O 0.87496(12) 0.36816(10) 0.52209(10) 0.0268(4) Uani 1 1 d . . . . .
O5 O 0.76985(13) 0.25843(9) 0.54960(10) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.70776(13) 0.34656(11) 0.38516(11) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.71161(13) 0.48189(10) 0.43241(10) 0.0173(4) Uani 1 1 d . . . . .
C1 C 0.68957(16) 0.39706(13) 0.32952(13) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.70396(17) 0.47890(13) 0.35258(13) 0.0196(5) Uani 1 1 d . . . . .
C3 C 0.6641(2) 0.37911(16) 0.25970(14) 0.0286(6) Uani 1 1 d . . . . .
H3A H 0.6583(19) 0.3288(17) 0.2433(16) 0.030(8) Uiso 1 1 d . . . . .
H3B H 0.657(2) 0.4135(17) 0.2196(17) 0.035(8) Uiso 1 1 d . . . . .
C4 C 0.62227(16) 0.52398(13) 0.31497(13) 0.0213(5) Uani 1 1 d . . . . .
H4A H 0.565648 0.505720 0.329887 0.032 Uiso 1 1 calc R U . . .
H4B H 0.618487 0.519089 0.262583 0.032 Uiso 1 1 calc R U . . .
H4C H 0.630721 0.575818 0.328522 0.032 Uiso 1 1 calc R U . . .
C5 C 0.79713(17) 0.50456(14) 0.32826(13) 0.0219(5) Uani 1 1 d . . . . .
H5A H 0.836693 0.460424 0.331775 0.026 Uiso 1 1 calc R U . . .
H5B H 0.825612 0.538748 0.366181 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7297(11) 0.6262(8) 0.2091(13) 0.052(4) Uani 0.47(4) 1 d D U P A 1
H6A H 0.670726 0.605956 0.186819 0.079 Uiso 0.47(4) 1 calc R U P A 1
H6B H 0.755307 0.656457 0.173755 0.079 Uiso 0.47(4) 1 calc R U P A 1
H6C H 0.720762 0.656586 0.250602 0.079 Uiso 0.47(4) 1 calc R U P A 1
C7 C 0.9273(6) 0.5906(11) 0.2582(10) 0.040(3) Uani 0.47(4) 1 d D U P A 1
H7A H 0.971736 0.552371 0.275880 0.060 Uiso 0.47(4) 1 calc R U P A 1
H7B H 0.928317 0.629181 0.294833 0.060 Uiso 0.47(4) 1 calc R U P A 1
H7C H 0.943230 0.611909 0.213769 0.060 Uiso 0.47(4) 1 calc R U P A 1
C8 C 0.8083(18) 0.4858(9) 0.1613(8) 0.087(6) Uani 0.47(4) 1 d D U P A 1
H8A H 0.746979 0.464805 0.148769 0.130 Uiso 0.47(4) 1 calc R U P A 1
H8B H 0.852737 0.446248 0.174076 0.130 Uiso 0.47(4) 1 calc R U P A 1
H8C H 0.824334 0.513081 0.119862 0.130 Uiso 0.47(4) 1 calc R U P A 1
C6* C 0.7456(9) 0.6378(5) 0.2233(7) 0.029(2) Uani 0.53(4) 1 d D U P A 2
H6*A H 0.680001 0.627358 0.211846 0.044 Uiso 0.53(4) 1 calc R U P A 2
H6*B H 0.765986 0.663846 0.182873 0.044 Uiso 0.53(4) 1 calc R U P A 2
H6*C H 0.757020 0.668408 0.266714 0.044 Uiso 0.53(4) 1 calc R U P A 2
C7* C 0.9340(4) 0.5731(9) 0.2454(10) 0.045(3) Uani 0.53(4) 1 d D U P A 2
H7*A H 0.944390 0.597843 0.200949 0.067 Uiso 0.53(4) 1 calc R U P A 2
H7*B H 0.970661 0.528058 0.251777 0.067 Uiso 0.53(4) 1 calc R U P A 2
H7*C H 0.952028 0.605853 0.286601 0.067 Uiso 0.53(4) 1 calc R U P A 2
C8* C 0.7772(12) 0.4925(5) 0.1569(4) 0.044(3) Uani 0.53(4) 1 d D U P A 2
H8*A H 0.710818 0.494724 0.142242 0.066 Uiso 0.53(4) 1 calc R U P A 2
H8*B H 0.795759 0.441375 0.167122 0.066 Uiso 0.53(4) 1 calc R U P A 2
H8*C H 0.807911 0.511396 0.117829 0.066 Uiso 0.53(4) 1 calc R U P A 2
C9 C 0.71571(16) 0.27071(13) 0.36695(13) 0.0190(5) Uani 1 1 d . . . . .
C10 C 0.63966(17) 0.22286(13) 0.36244(13) 0.0220(5) Uani 1 1 d . . . . .
C11 C 0.65293(19) 0.14714(14) 0.35705(15) 0.0279(6) Uani 1 1 d . . . . .
H11A H 0.602126 0.114941 0.355692 0.034 Uiso 1 1 calc R U . . .
C12 C 0.73852(19) 0.11828(15) 0.35366(15) 0.0297(6) Uani 1 1 d . . . . .
H12A H 0.746928 0.066596 0.351748 0.036 Uiso 1 1 calc R U . . .
C13 C 0.81228(19) 0.16550(15) 0.35306(14) 0.0275(6) Uani 1 1 d . . . . .
H13A H 0.870576 0.145581 0.348680 0.033 Uiso 1 1 calc R U . . .
C14 C 0.80274(16) 0.24141(13) 0.35875(13) 0.0208(5) Uani 1 1 d . . . . .
C15 C 0.54254(17) 0.25268(15) 0.35935(16) 0.0281(6) Uani 1 1 d . . . . .
H15A H 0.547118 0.306909 0.367775 0.034 Uiso 1 1 calc R U . . .
C16 C 0.48604(19) 0.24029(17) 0.28459(16) 0.0351(7) Uani 1 1 d . . . . .
H16A H 0.517361 0.262916 0.247669 0.053 Uiso 1 1 calc R U . . .
H16B H 0.425472 0.262614 0.283129 0.053 Uiso 1 1 calc R U . . .
H16C H 0.479251 0.187429 0.275294 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4919(2) 0.21982(19) 0.41695(18) 0.0405(7) Uani 1 1 d . . . . .
H17A H 0.526334 0.229825 0.464804 0.061 Uiso 1 1 calc R U . . .
H17B H 0.485958 0.166593 0.409754 0.061 Uiso 1 1 calc R U . . .
H17C H 0.430955 0.241923 0.413271 0.061 Uiso 1 1 calc R U . . .
C18 C 0.88368(17) 0.29173(15) 0.35277(14) 0.0254(5) Uani 1 1 d . . . . .
H18A H 0.870669 0.340360 0.373888 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8932(2) 0.30436(18) 0.27385(16) 0.0381(7) Uani 1 1 d . . . . .
H19A H 0.835177 0.322736 0.247801 0.057 Uiso 1 1 calc R U . . .
H19B H 0.908990 0.257938 0.252281 0.057 Uiso 1 1 calc R U . . .
H19C H 0.941569 0.340533 0.270771 0.057 Uiso 1 1 calc R U . . .
C20 C 0.97539(19) 0.26440(19) 0.39277(17) 0.0379(7) Uani 1 1 d . . . . .
H20A H 0.968951 0.252611 0.442733 0.057 Uiso 1 1 calc R U . . .
H20B H 1.021759 0.302810 0.392322 0.057 Uiso 1 1 calc R U . . .
H20C H 0.994190 0.220281 0.368872 0.057 Uiso 1 1 calc R U . . .
C21 C 0.73074(15) 0.54818(12) 0.46927(12) 0.0167(4) Uani 1 1 d . . . . .
C22 C 0.74371(16) 0.54113(12) 0.54659(13) 0.0174(4) Uani 1 1 d . . . . .
C23 C 0.76325(15) 0.60226(13) 0.59155(12) 0.0174(5) Uani 1 1 d . . . . .
C24 C 0.76566(16) 0.67226(13) 0.55981(13) 0.0194(5) Uani 1 1 d . . . . .
H24A H 0.775716 0.714241 0.590068 0.023 Uiso 1 1 calc R U . . .
C25 C 0.75373(16) 0.68157(13) 0.48547(13) 0.0192(5) Uani 1 1 d . . . . .
C26 C 0.73886(16) 0.61914(13) 0.44127(12) 0.0192(4) Uani 1 1 d . . . . .
H26A H 0.734113 0.625068 0.390529 0.023 Uiso 1 1 calc R U . . .
C27 C 0.78410(17) 0.59322(14) 0.67431(13) 0.0227(5) Uani 1 1 d . . . . .
C28 C 0.86680(19) 0.54158(16) 0.69332(14) 0.0309(6) Uani 1 1 d . . . . .
H28A H 0.920249 0.562869 0.675845 0.046 Uiso 1 1 calc R U . . .
H28B H 0.852782 0.493661 0.670451 0.046 Uiso 1 1 calc R U . . .
H28C H 0.879950 0.535348 0.745749 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8082(2) 0.66603(15) 0.71366(14) 0.0312(6) Uani 1 1 d . . . . .
H29A H 0.755623 0.699364 0.704856 0.047 Uiso 1 1 calc R U . . .
H29B H 0.860667 0.688449 0.695753 0.047 Uiso 1 1 calc R U . . .
H29C H 0.823628 0.656836 0.765543 0.047 Uiso 1 1 calc R U . . .
C30 C 0.70161(19) 0.56116(15) 0.70493(14) 0.0283(6) Uani 1 1 d . . . . .
H30A H 0.651245 0.596699 0.698419 0.042 Uiso 1 1 calc R U . . .
H30B H 0.719181 0.550803 0.756421 0.042 Uiso 1 1 calc R U . . .
H30C H 0.681877 0.515552 0.679440 0.042 Uiso 1 1 calc R U . . .
C31 C 0.76055(17) 0.75747(13) 0.45013(13) 0.0216(5) Uani 1 1 d . . . . .
C32 C 0.84795(18) 0.76003(15) 0.41543(15) 0.0278(6) Uani 1 1 d . . . . .
H32A H 0.846740 0.720173 0.380165 0.042 Uiso 1 1 calc R U . . .
H32B H 0.901390 0.754175 0.452811 0.042 Uiso 1 1 calc R U . . .
H32C H 0.851605 0.807374 0.391134 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7650(2) 0.82064(14) 0.50487(16) 0.0328(6) Uani 1 1 d . . . . .
H33A H 0.819754 0.815137 0.541007 0.049 Uiso 1 1 calc R U . . .
H33B H 0.710406 0.819409 0.528730 0.049 Uiso 1 1 calc R U . . .
H33C H 0.767537 0.867663 0.479796 0.049 Uiso 1 1 calc R U . . .
C34 C 0.67733(19) 0.77136(15) 0.39151(16) 0.0327(6) Uani 1 1 d . . . . .
H34A H 0.671796 0.731120 0.356410 0.049 Uiso 1 1 calc R U . . .
H34B H 0.685647 0.817870 0.366972 0.049 Uiso 1 1 calc R U . . .
H34C H 0.621674 0.773926 0.413922 0.049 Uiso 1 1 calc R U . . .
C35 C 0.48114(17) 0.41714(15) 0.43449(14) 0.0266(6) Uani 1 1 d . . . . .
H35A H 0.434741 0.379141 0.421025 0.040 Uiso 1 1 calc R U . . .
H35B H 0.514062 0.426554 0.393814 0.040 Uiso 1 1 calc R U . . .
H35C H 0.451380 0.462461 0.447021 0.040 Uiso 1 1 calc R U . . .
C36 C 0.49690(18) 0.37115(15) 0.55395(15) 0.0288(6) Uani 1 1 d . . . . .
H36A H 0.473583 0.320305 0.546435 0.035 Uiso 1 1 calc R U . . .
H36B H 0.444293 0.404329 0.555971 0.035 Uiso 1 1 calc R U . . .
C37 C 0.56252(17) 0.37592(15) 0.62242(14) 0.0273(5) Uani 1 1 d . . . . .
H37A H 0.578504 0.427869 0.633820 0.033 Uiso 1 1 calc R U . . .
H37B H 0.534778 0.354896 0.662734 0.033 Uiso 1 1 calc R U . . .
C38 C 0.70539(19) 0.33221(16) 0.67942(14) 0.0286(6) Uani 1 1 d . . . . .
H38A H 0.673364 0.313478 0.717761 0.043 Uiso 1 1 calc R U . . .
H38B H 0.728892 0.381598 0.692123 0.043 Uiso 1 1 calc R U . . .
H38C H 0.756435 0.299459 0.673753 0.043 Uiso 1 1 calc R U . . .
C39 C 0.92942(19) 0.43359(17) 0.51899(18) 0.0362(7) Uani 1 1 d . . . . .
H39A H 0.989326 0.420148 0.506603 0.054 Uiso 1 1 calc R U . . .
H39B H 0.937637 0.458098 0.566038 0.054 Uiso 1 1 calc R U . . .
H39C H 0.898276 0.466937 0.482221 0.054 Uiso 1 1 calc R U . . .
C40 C 0.91162(19) 0.31945(17) 0.57878(16) 0.0355(7) Uani 1 1 d . . . . .
H40A H 0.899408 0.338625 0.625797 0.043 Uiso 1 1 calc R U . . .
H40B H 0.978615 0.314668 0.580549 0.043 Uiso 1 1 calc R U . . .
C41 C 0.8664(2) 0.24650(17) 0.56369(16) 0.0358(7) Uani 1 1 d . . . . .
H41A H 0.887534 0.223288 0.521408 0.043 Uiso 1 1 calc R U . . .
H41B H 0.881866 0.213520 0.605728 0.043 Uiso 1 1 calc R U . . .
C42 C 0.7192(2) 0.19082(15) 0.54966(18) 0.0420(8) Uani 1 1 d . . . . .
H42A H 0.735095 0.166418 0.596443 0.063 Uiso 1 1 calc R U . . .
H42B H 0.734593 0.158551 0.511417 0.063 Uiso 1 1 calc R U . . .
H42C H 0.653508 0.201491 0.541161 0.063 Uiso 1 1 calc R U . . .
C1S C 0.4467(5) 0.4564(5) 0.1427(4) 0.0429(19) Uani 0.5 1 d D U P B -1
H1SA H 0.457315 0.476223 0.191840 0.064 Uiso 0.5 1 calc R U P B -1
H1SB H 0.468216 0.405459 0.143201 0.064 Uiso 0.5 1 calc R U P B -1
H1SC H 0.381091 0.457955 0.124169 0.064 Uiso 0.5 1 calc R U P B -1
C2S C 0.4943(4) 0.4986(3) 0.0984(3) 0.0380(14) Uani 0.5 1 d D U P B -1
H2SA H 0.478563 0.550624 0.105950 0.046 Uiso 0.5 1 calc R U P B -1
H2SB H 0.560181 0.493008 0.117073 0.046 Uiso 0.5 1 calc R U P B -1
C3S C 0.4842(11) 0.4875(9) 0.0249(4) 0.089(4) Uani 0.5 1 d D U P B -1
H3SA H 0.484631 0.433499 0.018337 0.107 Uiso 0.5 1 calc R U P B -1
H3SB H 0.421266 0.503819 0.005996 0.107 Uiso 0.5 1 calc R U P B -1
C4S C 0.5387(10) 0.5153(12) -0.0222(6) 0.140(7) Uani 0.5 1 d D U P B -1
H4SA H 0.568355 0.472412 -0.041504 0.168 Uiso 0.5 1 calc R U P B -1
H4SB H 0.587990 0.543273 0.007557 0.168 Uiso 0.5 1 calc R U P B -1
C5S C 0.5070(8) 0.5596(6) -0.0812(5) 0.095(3) Uani 0.5 1 d D U P B -1
H5SA H 0.511297 0.611274 -0.064394 0.114 Uiso 0.5 1 calc R U P B -1
H5SB H 0.441237 0.548667 -0.095664 0.114 Uiso 0.5 1 calc R U P B -1
C6S C 0.5487(13) 0.5556(11) -0.1431(8) 0.156(8) Uani 0.5 1 d D U P B -1
H6SA H 0.535552 0.600479 -0.171628 0.234 Uiso 0.5 1 calc R U P B -1
H6SB H 0.524882 0.512961 -0.171932 0.234 Uiso 0.5 1 calc R U P B -1
H6SC H 0.615021 0.550429 -0.129236 0.234 Uiso 0.5 1 calc R U P B -1
O1S O 0.9292(5) 0.9754(3) 0.4079(3) 0.0771(17) Uani 0.5 1 d . U P C -1
C7S C 0.9174(7) 1.0182(7) 0.4844(6) 0.082(3) Uani 0.5 1 d . U P C -1
H7SA H 0.885183 0.988784 0.517215 0.098 Uiso 0.5 1 calc R U P C -1
H7SB H 0.890603 1.068041 0.477322 0.098 Uiso 0.5 1 calc R U P C -1
C8S C 1.0309(8) 1.0179(8) 0.5065(9) 0.108(4) Uani 0.5 1 d . U P C -1
H8SA H 1.060357 1.058082 0.482838 0.130 Uiso 0.5 1 calc R U P C -1
H8SB H 1.050520 1.019741 0.559305 0.130 Uiso 0.5 1 calc R U P C -1
C9S C 1.0471(11) 0.9440(8) 0.4753(8) 0.117(4) Uani 0.5 1 d . U P C -1
H9SA H 1.113054 0.939318 0.471967 0.141 Uiso 0.5 1 calc R U P C -1
H9SB H 1.031835 0.905606 0.508967 0.141 Uiso 0.5 1 calc R U P C -1
C10S C 0.9973(7) 0.9307(6) 0.4077(6) 0.083(3) Uani 0.5 1 d . U P C -1
H10A H 1.033150 0.942742 0.368759 0.099 Uiso 0.5 1 calc R U P C -1
H10B H 0.976584 0.879012 0.402668 0.099 Uiso 0.5 1 calc R U P C -1


_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
Y1 O1 2.1410(16) . ?
Y1 N2 2.2691(19) . ?
Y1 N1 2.275(2) . ?
Y1 O2 2.4182(16) . ?
Y1 O4 2.4393(17) . ?
Y1 O5 2.5060(17) . ?
Y1 O3 2.5557(17) . ?
Si1 C8 1.868(4) . ?
Si1 C6 1.868(4) . ?
Si1 C7* 1.869(4) . ?
Si1 C8* 1.869(4) . ?
Si1 C6* 1.870(4) . ?
Si1 C7 1.871(4) . ?
Si1 C5 1.889(3) . ?
O1 C22 1.349(3) . ?
O2 C36 1.441(3) . ?
O2 C35 1.445(3) . ?
O3 C37 1.434(3) . ?
O3 C38 1.442(3) . ?
O4 C40 1.427(3) . ?
O4 C39 1.443(3) . ?
O5 C41 1.428(3) . ?
O5 C42 1.440(3) . ?
N1 C1 1.386(3) . ?
N1 C9 1.431(3) . ?
N2 C21 1.398(3) . ?
N2 C2 1.486(3) . ?
C1 C3 1.347(3) . ?
C1 C2 1.557(3) . ?
C2 C4 1.540(3) . ?
C2 C5 1.586(3) . ?
C3 H3A 0.97(3) . ?
C3 H3B 0.97(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6* H6*A 0.9800 . ?
C6* H6*B 0.9800 . ?
C6* H6*C 0.9800 . ?
C7* H7*A 0.9800 . ?
C7* H7*B 0.9800 . ?
C7* H7*C 0.9800 . ?
C8* H8*A 0.9800 . ?
C8* H8*B 0.9800 . ?
C8* H8*C 0.9800 . ?
C9 C10 1.415(3) . ?
C9 C14 1.422(3) . ?
C10 C11 1.398(4) . ?
C10 C15 1.528(4) . ?
C11 C12 1.380(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(4) . ?
C13 H13A 0.9500 . ?
C14 C18 1.524(3) . ?
C15 C17 1.526(4) . ?
C15 C16 1.537(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.526(4) . ?
C18 C20 1.531(4) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.406(3) . ?
C21 C22 1.440(3) . ?
C22 C23 1.400(3) . ?
C23 C24 1.409(3) . ?
C23 C27 1.545(3) . ?
C24 C25 1.389(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.404(3) . ?
C25 C31 1.542(3) . ?
C26 H26A 0.9500 . ?
C27 C29 1.532(4) . ?
C27 C30 1.539(4) . ?
C27 C28 1.541(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.533(4) . ?
C31 C33 1.536(4) . ?
C31 C34 1.543(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.491(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.494(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C1S C2S 1.397(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.379(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.378(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.393(6) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.397(6) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O1S C10S 1.294(11) . ?
O1S C7S 1.666(14) . ?
C7S C8S 1.667(17) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S C9S 1.500(18) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.388(17) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S H10A 0.9900 . ?
C10S H10B 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
O1 Y1 N2 72.38(6) . . ?
O1 Y1 N1 141.36(7) . . ?
N2 Y1 N1 70.26(7) . . ?
O1 Y1 O2 92.86(6) . . ?
N2 Y1 O2 90.14(6) . . ?
N1 Y1 O2 96.72(7) . . ?
O1 Y1 O4 83.45(6) . . ?
N2 Y1 O4 93.23(7) . . ?
N1 Y1 O4 89.09(7) . . ?
O2 Y1 O4 174.00(6) . . ?
O1 Y1 O5 116.85(6) . . ?
N2 Y1 O5 152.75(7) . . ?
N1 Y1 O5 93.12(7) . . ?
O2 Y1 O5 113.79(6) . . ?
O4 Y1 O5 64.21(6) . . ?
O1 Y1 O3 78.95(6) . . ?
N2 Y1 O3 140.42(6) . . ?
N1 Y1 O3 138.45(7) . . ?
O2 Y1 O3 64.32(6) . . ?
O4 Y1 O3 110.19(6) . . ?
O5 Y1 O3 65.76(6) . . ?
C8 Si1 C6 106.8(4) . . ?
C7* Si1 C8* 107.8(3) . . ?
C7* Si1 C6* 106.5(3) . . ?
C8* Si1 C6* 106.2(3) . . ?
C8 Si1 C7 107.4(4) . . ?
C6 Si1 C7 106.7(4) . . ?
C8 Si1 C5 115.7(6) . . ?
C6 Si1 C5 116.7(7) . . ?
C7* Si1 C5 106.1(5) . . ?
C8* Si1 C5 116.3(4) . . ?
C6* Si1 C5 113.5(4) . . ?
C7 Si1 C5 102.9(6) . . ?
C22 O1 Y1 121.33(14) . . ?
C36 O2 C35 110.46(19) . . ?
C36 O2 Y1 122.87(14) . . ?
C35 O2 Y1 126.58(15) . . ?
C37 O3 C38 110.1(2) . . ?
C37 O3 Y1 111.31(14) . . ?
C38 O3 Y1 116.36(15) . . ?
C40 O4 C39 113.0(2) . . ?
C40 O4 Y1 115.55(16) . . ?
C39 O4 Y1 118.34(15) . . ?
C41 O5 C42 112.0(2) . . ?
C41 O5 Y1 119.78(16) . . ?
C42 O5 Y1 126.60(16) . . ?
C1 N1 C9 118.2(2) . . ?
C1 N1 Y1 121.31(15) . . ?
C9 N1 Y1 120.07(15) . . ?
C21 N2 C2 120.60(19) . . ?
C21 N2 Y1 116.01(14) . . ?
C2 N2 Y1 123.06(14) . . ?
C3 C1 N1 124.4(2) . . ?
C3 C1 C2 120.6(2) . . ?
N1 C1 C2 115.0(2) . . ?
N2 C2 C4 112.18(19) . . ?
N2 C2 C1 107.56(18) . . ?
C4 C2 C1 108.50(19) . . ?
N2 C2 C5 109.99(19) . . ?
C4 C2 C5 111.51(19) . . ?
C1 C2 C5 106.86(19) . . ?
C1 C3 H3A 122.6(18) . . ?
C1 C3 H3B 125.3(18) . . ?
H3A C3 H3B 112(3) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 Si1 126.09(17) . . ?
C2 C5 H5A 105.8 . . ?
Si1 C5 H5A 105.8 . . ?
C2 C5 H5B 105.8 . . ?
Si1 C5 H5B 105.8 . . ?
H5A C5 H5B 106.2 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C6* H6*A 109.5 . . ?
Si1 C6* H6*B 109.5 . . ?
H6*A C6* H6*B 109.5 . . ?
Si1 C6* H6*C 109.5 . . ?
H6*A C6* H6*C 109.5 . . ?
H6*B C6* H6*C 109.5 . . ?
Si1 C7* H7*A 109.5 . . ?
Si1 C7* H7*B 109.5 . . ?
H7*A C7* H7*B 109.5 . . ?
Si1 C7* H7*C 109.5 . . ?
H7*A C7* H7*C 109.5 . . ?
H7*B C7* H7*C 109.5 . . ?
Si1 C8* H8*A 109.5 . . ?
Si1 C8* H8*B 109.5 . . ?
H8*A C8* H8*B 109.5 . . ?
Si1 C8* H8*C 109.5 . . ?
H8*A C8* H8*C 109.5 . . ?
H8*B C8* H8*C 109.5 . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 N1 121.0(2) . . ?
C14 C9 N1 119.7(2) . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 C15 119.3(2) . . ?
C9 C10 C15 121.2(2) . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C13 C14 C9 118.9(2) . . ?
C13 C14 C18 120.0(2) . . ?
C9 C14 C18 121.1(2) . . ?
C17 C15 C10 113.1(2) . . ?
C17 C15 C16 109.4(2) . . ?
C10 C15 C16 111.2(2) . . ?
C17 C15 H15A 107.7 . . ?
C10 C15 H15A 107.7 . . ?
C16 C15 H15A 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 110.5(2) . . ?
C14 C18 C20 114.6(2) . . ?
C19 C18 C20 108.7(2) . . ?
C14 C18 H18A 107.6 . . ?
C19 C18 H18A 107.6 . . ?
C20 C18 H18A 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C26 129.1(2) . . ?
N2 C21 C22 114.06(19) . . ?
C26 C21 C22 116.9(2) . . ?
O1 C22 C23 122.5(2) . . ?
O1 C22 C21 116.2(2) . . ?
C23 C22 C21 121.4(2) . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 C27 120.8(2) . . ?
C24 C23 C27 120.5(2) . . ?
C25 C24 C23 121.8(2) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 118.6(2) . . ?
C24 C25 C31 122.3(2) . . ?
C26 C25 C31 119.0(2) . . ?
C25 C26 C21 122.5(2) . . ?
C25 C26 H26A 118.8 . . ?
C21 C26 H26A 118.8 . . ?
C29 C27 C30 106.7(2) . . ?
C29 C27 C28 107.3(2) . . ?
C30 C27 C28 109.2(2) . . ?
C29 C27 C23 112.9(2) . . ?
C30 C27 C23 111.5(2) . . ?
C28 C27 C23 109.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 107.9(2) . . ?
C32 C31 C25 108.9(2) . . ?
C33 C31 C25 112.4(2) . . ?
C32 C31 C34 109.0(2) . . ?
C33 C31 C34 107.6(2) . . ?
C25 C31 C34 110.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 C37 107.8(2) . . ?
O2 C36 H36A 110.1 . . ?
C37 C36 H36A 110.2 . . ?
O2 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O3 C37 C36 107.7(2) . . ?
O3 C37 H37A 110.2 . . ?
C36 C37 H37A 110.2 . . ?
O3 C37 H37B 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 C41 107.6(2) . . ?
O4 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O4 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O5 C41 C40 107.8(2) . . ?
O5 C41 H41A 110.1 . . ?
C40 C41 H41A 110.1 . . ?
O5 C41 H41B 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.5 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 121.7(7) . . ?
C3S C2S H2SA 106.9 . . ?
C1S C2S H2SA 106.9 . . ?
C3S C2S H2SB 106.9 . . ?
C1S C2S H2SB 106.9 . . ?
H2SA C2S H2SB 106.7 . . ?
C4S C3S C2S 127.0(9) . . ?
C4S C3S H3SA 105.6 . . ?
C2S C3S H3SA 105.6 . . ?
C4S C3S H3SB 105.6 . . ?
C2S C3S H3SB 105.6 . . ?
H3SA C3S H3SB 106.1 . . ?
C3S C4S C5S 124.3(9) . . ?
C3S C4S H4SA 106.3 . . ?
C5S C4S H4SA 106.3 . . ?
C3S C4S H4SB 106.3 . . ?
C5S C4S H4SB 106.3 . . ?
H4SA C4S H4SB 106.4 . . ?
C4S C5S C6S 119.5(9) . . ?
C4S C5S H5SA 107.4 . . ?
C6S C5S H5SA 107.4 . . ?
C4S C5S H5SB 107.4 . . ?
C6S C5S H5SB 107.4 . . ?
H5SA C5S H5SB 107.0 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C10S O1S C7S 118.6(8) . . ?
O1S C7S C8S 88.8(9) . . ?
O1S C7S H7SA 113.8 . . ?
C8S C7S H7SA 113.8 . . ?
O1S C7S H7SB 113.8 . . ?
C8S C7S H7SB 113.8 . . ?
H7SA C7S H7SB 111.1 . . ?
C9S C8S C7S 96.9(8) . . ?
C9S C8S H8SA 112.4 . . ?
C7S C8S H8SA 112.4 . . ?
C9S C8S H8SB 112.4 . . ?
C7S C8S H8SB 112.4 . . ?
H8SA C8S H8SB 109.9 . . ?
C10S C9S C8S 114.7(12) . . ?
C10S C9S H9SA 108.6 . . ?
C8S C9S H9SA 108.6 . . ?
C10S C9S H9SB 108.6 . . ?
C8S C9S H9SB 108.6 . . ?
H9SA C9S H9SB 107.6 . . ?
O1S C10S C9S 101.2(10) . . ?
O1S C10S H10A 111.5 . . ?
C9S C10S H10A 111.5 . . ?
O1S C10S H10B 111.5 . . ?
C9S C10S H10B 111.5 . . ?
H10A C10S H10B 109.3 . . ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_canona
_database_code_depnum_ccdc_archive 'CCDC 2027621'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H116 Ca N4 Na2 O6, C6 H14'
_chemical_formula_sum            'C82 H130 Ca N4 Na2 O6'
_chemical_formula_weight         1353.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.3970(13)
_cell_length_b                   17.8742(10)
_cell_length_c                   20.0635(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.4960(10)
_cell_angle_gamma                90
_cell_volume                     7859.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9231
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      29.73

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50191
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.524
_diffrn_reflns_theta_max         28.818
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10182
_reflns_number_gt                8353
_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       APEX2
_computing_cell_refinement       'Saint 8.27b'
_computing_data_reduction        'Saint 8.27b'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+5.6500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10182
_refine_ls_number_parameters     487
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.020
_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
Ca1 Ca 0.000000 0.21181(2) 0.250000 0.01669(9) Uani 1 2 d S T P . .
Na1 Na -0.07629(2) 0.36225(3) 0.22287(3) 0.02201(12) Uani 1 1 d . . . . .
O1 O -0.00649(4) 0.31352(5) 0.17450(5) 0.01990(18) Uani 1 1 d . . . . .
O2 O 0.02265(4) 0.11037(5) 0.33331(5) 0.0248(2) Uani 1 1 d . . . . .
O3 O -0.08112(5) 0.49405(6) 0.21754(6) 0.0339(2) Uani 1 1 d . . . . .
N1 N 0.09535(5) 0.23442(6) 0.23952(5) 0.0176(2) Uani 1 1 d . . . . .
N2 N 0.18919(5) 0.34221(6) 0.28743(6) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.02628(6) 0.29393(7) 0.13408(6) 0.0182(2) Uani 1 1 d . . . . .
C2 C 0.08158(6) 0.25320(7) 0.16792(6) 0.0179(2) Uani 1 1 d . . . . .
C3 C 0.11629(6) 0.22950(7) 0.12766(7) 0.0202(2) Uani 1 1 d . . . . .
H3A H 0.152632 0.201920 0.150391 0.024 Uiso 1 1 calc R U . . .
C4 C 0.09933(6) 0.24499(7) 0.05527(7) 0.0214(2) Uani 1 1 d . . . . .
C5 C 0.04625(6) 0.28555(7) 0.02371(7) 0.0220(2) Uani 1 1 d . . . . .
H5A H 0.034177 0.296591 -0.025623 0.026 Uiso 1 1 calc R U . . .
C6 C 0.00940(6) 0.31114(7) 0.06131(6) 0.0196(2) Uani 1 1 d . . . . .
C7 C 0.13491(6) 0.21305(8) 0.01033(7) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.10326(7) 0.14155(9) -0.02653(8) 0.0339(3) Uani 1 1 d . . . . .
H8A H 0.102286 0.104963 0.009442 0.051 Uiso 1 1 calc R U . . .
H8B H 0.125776 0.120625 -0.055190 0.051 Uiso 1 1 calc R U . . .
H8C H 0.061453 0.153302 -0.057412 0.051 Uiso 1 1 calc R U . . .
C9 C 0.13696(8) 0.26901(10) -0.04669(8) 0.0355(3) Uani 1 1 d . . . . .
H9A H 0.154659 0.316257 -0.023953 0.053 Uiso 1 1 calc R U . . .
H9B H 0.095474 0.277950 -0.080025 0.053 Uiso 1 1 calc R U . . .
H9C H 0.162060 0.248608 -0.072553 0.053 Uiso 1 1 calc R U . . .
C10 C 0.20055(6) 0.19353(9) 0.05559(8) 0.0303(3) Uani 1 1 d . . . . .
H10A H 0.200571 0.153758 0.089214 0.045 Uiso 1 1 calc R U . . .
H10B H 0.220896 0.237957 0.081937 0.045 Uiso 1 1 calc R U . . .
H10C H 0.222344 0.176344 0.024675 0.045 Uiso 1 1 calc R U . . .
C11 C -0.04734(6) 0.35831(7) 0.02385(7) 0.0243(3) Uani 1 1 d . . . . .
C12 C -0.04008(8) 0.43521(8) 0.05960(8) 0.0318(3) Uani 1 1 d . . . . .
H12A H -0.034398 0.428927 0.110043 0.048 Uiso 1 1 calc R U . . .
H12B H -0.076732 0.465224 0.036381 0.048 Uiso 1 1 calc R U . . .
H12C H -0.004459 0.460679 0.055241 0.048 Uiso 1 1 calc R U . . .
C13 C -0.10475(7) 0.31946(9) 0.02629(8) 0.0322(3) Uani 1 1 d . . . . .
H13A H -0.100374 0.309670 0.075895 0.048 Uiso 1 1 calc R U . . .
H13B H -0.110454 0.272033 0.000248 0.048 Uiso 1 1 calc R U . . .
H13C H -0.140227 0.351740 0.004283 0.048 Uiso 1 1 calc R U . . .
C14 C -0.05719(8) 0.37205(9) -0.05474(8) 0.0334(3) Uani 1 1 d . . . . .
H14A H -0.063691 0.324131 -0.080039 0.050 Uiso 1 1 calc R U . . .
H14B H -0.021138 0.396757 -0.058746 0.050 Uiso 1 1 calc R U . . .
H14C H -0.093028 0.404052 -0.075712 0.050 Uiso 1 1 calc R U . . .
C15 C 0.15508(6) 0.21652(7) 0.27827(6) 0.0186(2) Uani 1 1 d . . . . .
C16 C 0.20327(6) 0.27395(7) 0.28268(7) 0.0201(2) Uani 1 1 d . . . . .
C17 C 0.17176(7) 0.15554(8) 0.31981(7) 0.0253(3) Uani 1 1 d . . . . .
H17A H 0.1420(8) 0.1172(10) 0.3198(9) 0.027(4) Uiso 1 1 d . . . . .
H17B H 0.2119(9) 0.1484(10) 0.3512(10) 0.032(4) Uiso 1 1 d . . . . .
C18 C 0.26447(6) 0.24686(8) 0.28358(8) 0.0294(3) Uani 1 1 d . . . . .
H18A H 0.292740 0.289221 0.292314 0.044 Uiso 1 1 calc R U . . .
H18B H 0.259925 0.224069 0.237583 0.044 Uiso 1 1 calc R U . . .
H18C H 0.280566 0.209668 0.321438 0.044 Uiso 1 1 calc R U . . .
C19 C 0.23292(6) 0.40044(7) 0.29662(7) 0.0238(3) Uani 1 1 d . . . . .
C20 C 0.24666(7) 0.42851(8) 0.23866(8) 0.0282(3) Uani 1 1 d . . . . .
C21 C 0.28529(8) 0.49038(9) 0.25049(10) 0.0363(3) Uani 1 1 d . . . . .
H21A H 0.294491 0.511020 0.211787 0.044 Uiso 1 1 calc R U . . .
C22 C 0.31024(8) 0.52206(9) 0.31641(10) 0.0407(4) Uani 1 1 d . . . . .
H22A H 0.336472 0.564127 0.323042 0.049 Uiso 1 1 calc R U . . .
C23 C 0.29738(7) 0.49304(9) 0.37325(9) 0.0364(3) Uani 1 1 d . . . . .
H23A H 0.315645 0.514748 0.419044 0.044 Uiso 1 1 calc R U . . .
C24 C 0.25814(6) 0.43254(8) 0.36466(8) 0.0280(3) Uani 1 1 d . . . . .
C25 C 0.21932(7) 0.39564(8) 0.16470(8) 0.0324(3) Uani 1 1 d . . . . .
H25A H 0.205664 0.343635 0.169868 0.039 Uiso 1 1 calc R U . . .
C26 C 0.26612(10) 0.39009(12) 0.12772(11) 0.0527(5) Uani 1 1 d . . . . .
H26A H 0.247813 0.364493 0.081961 0.079 Uiso 1 1 calc R U . . .
H26B H 0.301660 0.361752 0.157768 0.079 Uiso 1 1 calc R U . . .
H26C H 0.278937 0.440460 0.119691 0.079 Uiso 1 1 calc R U . . .
C27 C 0.16391(11) 0.43886(13) 0.11939(12) 0.0635(6) Uani 1 1 d . . . . .
H27A H 0.132666 0.437456 0.141557 0.095 Uiso 1 1 calc R U . . .
H27B H 0.147667 0.416280 0.071934 0.095 Uiso 1 1 calc R U . . .
H27C H 0.175410 0.490908 0.115256 0.095 Uiso 1 1 calc R U . . .
C28 C 0.24394(7) 0.40060(9) 0.42713(8) 0.0321(3) Uani 1 1 d . . . . .
H28A H 0.200324 0.384170 0.409159 0.039 Uiso 1 1 calc R U . . .
C29 C 0.25181(8) 0.45686(10) 0.48704(9) 0.0406(4) Uani 1 1 d . . . . .
H29A H 0.229020 0.502574 0.467370 0.061 Uiso 1 1 calc R U . . .
H29B H 0.295171 0.468919 0.509933 0.061 Uiso 1 1 calc R U . . .
H29C H 0.236286 0.435164 0.522228 0.061 Uiso 1 1 calc R U . . .
C30 C 0.28314(9) 0.33206(10) 0.45720(9) 0.0439(4) Uani 1 1 d . . . . .
H30A H 0.273580 0.292745 0.420893 0.066 Uiso 1 1 calc R U . . .
H30B H 0.274728 0.313767 0.498885 0.066 Uiso 1 1 calc R U . . .
H30C H 0.326355 0.345551 0.471179 0.066 Uiso 1 1 calc R U . . .
C31 C -0.02815(7) 0.06388(8) 0.33255(8) 0.0321(3) Uani 1 1 d . . . . .
H31A H -0.032421 0.020560 0.300420 0.039 Uiso 1 1 calc R U . . .
H31B H -0.066637 0.092878 0.316195 0.039 Uiso 1 1 calc R U . . .
C32 C -0.01367(8) 0.03784(9) 0.40860(9) 0.0362(3) Uani 1 1 d . . . . .
H32A H -0.051214 0.032887 0.420348 0.043 Uiso 1 1 calc R U . . .
H32B H 0.008204 -0.010619 0.417143 0.043 Uiso 1 1 calc R U . . .
C33 C 0.02670(8) 0.10010(9) 0.45101(8) 0.0372(4) Uani 1 1 d . . . . .
H33A H 0.002329 0.143645 0.455922 0.045 Uiso 1 1 calc R U . . .
H33B H 0.052784 0.082742 0.498859 0.045 Uiso 1 1 calc R U . . .
C34 C 0.06388(7) 0.11835(9) 0.40549(7) 0.0321(3) Uani 1 1 d . . . . .
H34A H 0.079797 0.170110 0.414505 0.039 Uiso 1 1 calc R U . . .
H34B H 0.098701 0.083420 0.415342 0.039 Uiso 1 1 calc R U . . .
C35 C -0.11254(9) 0.53986(10) 0.15751(9) 0.0430(4) Uani 1 1 d . . . . .
H35A H -0.142095 0.509553 0.119685 0.052 Uiso 1 1 calc R U . . .
H35B H -0.083217 0.562819 0.138004 0.052 Uiso 1 1 calc R U . . .
C36 C -0.14545(10) 0.59986(11) 0.18333(10) 0.0503(5) Uani 1 1 d . . . . .
H36A H -0.131278 0.650256 0.175709 0.060 Uiso 0.747(9) 1 calc R U P A 1
H36B H -0.190059 0.596672 0.157912 0.060 Uiso 0.747(9) 1 calc R U P A 1
H36C H -0.153753 0.644630 0.152339 0.060 Uiso 0.253(9) 1 calc R U P A 2
H36D H -0.184187 0.581060 0.186577 0.060 Uiso 0.253(9) 1 calc R U P A 2
C37 C -0.13019(14) 0.58493(18) 0.25972(12) 0.0365(8) Uani 0.747(9) 1 d . . P A
1
H37A H -0.162749 0.555661 0.268551 0.044 Uiso 0.747(9) 1 calc R U P A 1
H37B H -0.123683 0.632078 0.287273 0.044 Uiso 0.747(9) 1 calc R U P A 1
C37* C -0.1003(8) 0.6154(7) 0.2537(6) 0.072(5) Uani 0.253(9) 1 d . . P A 2
H37C H -0.120169 0.635055 0.286284 0.086 Uiso 0.253(9) 1 calc R U P A 2
H37D H -0.069684 0.652089 0.250491 0.086 Uiso 0.253(9) 1 calc R U P A 2
C38 C -0.07099(9) 0.53966(10) 0.27882(9) 0.0427(4) Uani 1 1 d . . . . .
H38A H -0.035295 0.572839 0.286972 0.051 Uiso 0.747(9) 1 calc R U P A 1
H38B H -0.064523 0.508777 0.321809 0.051 Uiso 0.747(9) 1 calc R U P A 1
H38C H -0.026674 0.545730 0.304835 0.051 Uiso 0.253(9) 1 calc R U P A 2
H38D H -0.089418 0.516202 0.311204 0.051 Uiso 0.253(9) 1 calc R U P A 2
C1S C 0.0840(4) 0.1617(6) -0.3490(5) 0.070(2) Uani 0.5 1 d . U P B -1
H1SA H 0.116346 0.124656 -0.342600 0.106 Uiso 0.5 1 calc R U P B -1
H1SB H 0.101681 0.212068 -0.342165 0.106 Uiso 0.5 1 calc R U P B -1
H1SC H 0.053790 0.157416 -0.397146 0.106 Uiso 0.5 1 calc R U P B -1
C2S C 0.0507(5) 0.1466(5) -0.2905(5) 0.105(3) Uani 0.5 1 d . U P B -1
H2SA H 0.025200 0.101443 -0.306870 0.125 Uiso 0.5 1 calc R U P B -1
H2SB H 0.083650 0.132570 -0.245664 0.125 Uiso 0.5 1 calc R U P B -1
C3S C 0.0099(4) 0.2049(6) -0.2694(5) 0.116(3) Uani 0.5 1 d . U P B -1
H3SA H 0.034888 0.245718 -0.240090 0.139 Uiso 0.5 1 calc R U P B -1
H3SB H -0.021249 0.226657 -0.312141 0.139 Uiso 0.5 1 calc R U P B -1
C4S C -0.0202(4) 0.1573(5) -0.2260(4) 0.089(2) Uani 0.5 1 d . U P B -1
H4SA H -0.045136 0.117378 -0.256888 0.107 Uiso 0.5 1 calc R U P B -1
H4SB H 0.012119 0.133005 -0.185989 0.107 Uiso 0.5 1 calc R U P B -1
C5S C -0.0599(3) 0.2034(3) -0.1972(4) 0.0857(16) Uani 0.5 1 d . U P B -1
H5SA H -0.036162 0.244595 -0.167137 0.103 Uiso 0.5 1 calc R U P B -1
H5SB H -0.094491 0.225099 -0.236465 0.103 Uiso 0.5 1 calc R U P B -1
C6S C -0.0776(7) 0.1625(10) -0.1635(9) 0.124(5) Uani 0.5 1 d . U P B -1
H6SA H -0.090839 0.191140 -0.129832 0.186 Uiso 0.5 1 calc R U P B -1
H6SB H -0.044699 0.128252 -0.137132 0.186 Uiso 0.5 1 calc R U P B -1
H6SC H -0.112057 0.133625 -0.195061 0.186 Uiso 0.5 1 calc R U P B -1


_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
Ca1 O1 2.3370(9) . ?
Ca1 O1 2.3371(9) 2 ?
Ca1 N1 2.3481(10) . ?
Ca1 N1 2.3481(10) 2 ?
Ca1 O2 2.3962(9) 2 ?
Ca1 O2 2.3962(9) . ?
Ca1 C1 2.9906(12) . ?
Ca1 C1 2.9907(12) 2 ?
Ca1 C2 3.0172(12) 2 ?
Ca1 C2 3.0173(12) . ?
Ca1 Na1 3.1674(6) 2 ?
Ca1 Na1 3.1674(6) . ?
Na1 O1 2.3403(10) . ?
Na1 O3 2.3592(12) . ?
Na1 O1 2.4407(10) 2 ?
Na1 N1 2.4948(11) 2 ?
Na1 N2 2.6012(12) 2 ?
Na1 C1 2.9573(13) 2 ?
Na1 C2 2.9674(13) 2 ?
Na1 Na1 3.3479(10) 2 ?
O1 C1 1.3432(14) . ?
O2 C34 1.4388(17) . ?
O2 C31 1.4460(17) . ?
O3 C38 1.424(2) . ?
O3 C35 1.4288(19) . ?
N1 C15 1.3781(16) . ?
N1 C2 1.3986(15) . ?
N2 C16 1.2760(17) . ?
N2 C19 1.4254(16) . ?
C1 C6 1.4066(17) . ?
C1 C2 1.4316(17) . ?
C2 C3 1.3966(16) . ?
C3 C4 1.3928(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3852(19) . ?
C4 C7 1.5355(17) . ?
C5 C6 1.4060(17) . ?
C5 H5A 0.9500 . ?
C6 C11 1.5297(18) . ?
C7 C10 1.526(2) . ?
C7 C8 1.531(2) . ?
C7 C9 1.533(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.528(2) . ?
C11 C14 1.5313(18) . ?
C11 C12 1.5321(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.3443(18) . ?
C15 C16 1.5042(17) . ?
C16 C18 1.5056(17) . ?
C17 H17A 0.977(17) . ?
C17 H17B 0.939(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4033(19) . ?
C19 C24 1.406(2) . ?
C20 C21 1.395(2) . ?
C20 C25 1.514(2) . ?
C21 C22 1.367(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(2) . ?
C23 H23A 0.9500 . ?
C24 C28 1.516(2) . ?
C25 C27 1.510(3) . ?
C25 C26 1.526(2) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.523(2) . ?
C28 C29 1.528(2) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.516(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.514(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.501(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.514(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37* 1.463(11) . ?
C36 C37 1.471(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37 C38 1.532(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37* C38 1.522(10) . ?
C37* H37C 0.9900 . ?
C37* H37D 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C1S C2S 1.642(15) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.568(10) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.551(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.501(9) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.166(17) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 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
O1 Ca1 O1 77.86(4) . 2 ?
O1 Ca1 N1 69.89(3) . . ?
O1 Ca1 N1 94.36(3) 2 . ?
O1 Ca1 N1 94.35(3) . 2 ?
O1 Ca1 N1 69.89(3) 2 2 ?
N1 Ca1 N1 160.17(5) . 2 ?
O1 Ca1 O2 100.85(3) . 2 ?
O1 Ca1 O2 171.52(3) 2 2 ?
N1 Ca1 O2 93.02(3) . 2 ?
N1 Ca1 O2 101.99(3) 2 2 ?
O1 Ca1 O2 171.52(3) . . ?
O1 Ca1 O2 100.85(3) 2 . ?
N1 Ca1 O2 101.99(3) . . ?
N1 Ca1 O2 93.02(3) 2 . ?
O2 Ca1 O2 81.66(5) 2 . ?
O1 Ca1 C1 25.64(3) . . ?
O1 Ca1 C1 97.92(3) 2 . ?
N1 Ca1 C1 52.07(3) . . ?
N1 Ca1 C1 116.47(4) 2 . ?
O2 Ca1 C1 83.36(3) 2 . ?
O2 Ca1 C1 149.14(3) . . ?
O1 Ca1 C1 97.92(3) . 2 ?
O1 Ca1 C1 25.64(3) 2 2 ?
N1 Ca1 C1 116.47(4) . 2 ?
N1 Ca1 C1 52.07(3) 2 2 ?
O2 Ca1 C1 149.14(3) 2 2 ?
O2 Ca1 C1 83.36(3) . 2 ?
C1 Ca1 C1 121.21(5) . 2 ?
O1 Ca1 C2 104.66(3) . 2 ?
O1 Ca1 C2 50.61(3) 2 2 ?
N1 Ca1 C2 144.01(4) . 2 ?
N1 Ca1 C2 26.68(3) 2 2 ?
O2 Ca1 C2 122.59(3) 2 2 ?
O2 Ca1 C2 80.35(3) . 2 ?
C1 Ca1 C2 130.22(3) . 2 ?
C1 Ca1 C2 27.57(3) 2 2 ?
O1 Ca1 C2 50.61(3) . . ?
O1 Ca1 C2 104.66(3) 2 . ?
N1 Ca1 C2 26.68(3) . . ?
N1 Ca1 C2 144.01(4) 2 . ?
O2 Ca1 C2 80.35(3) 2 . ?
O2 Ca1 C2 122.59(3) . . ?
C1 Ca1 C2 27.57(3) . . ?
C1 Ca1 C2 130.22(3) 2 . ?
C2 Ca1 C2 151.61(5) 2 . ?
O1 Ca1 Na1 49.89(3) . 2 ?
O1 Ca1 Na1 47.42(2) 2 2 ?
N1 Ca1 Na1 51.19(3) . 2 ?
N1 Ca1 Na1 109.54(3) 2 2 ?
O2 Ca1 Na1 137.38(2) 2 2 ?
O2 Ca1 Na1 123.29(2) . 2 ?
C1 Ca1 Na1 57.31(3) . 2 ?
C1 Ca1 Na1 72.94(3) 2 2 ?
C2 Ca1 Na1 97.13(3) 2 2 ?
C2 Ca1 Na1 57.28(2) . 2 ?
O1 Ca1 Na1 47.42(2) . . ?
O1 Ca1 Na1 49.89(3) 2 . ?
N1 Ca1 Na1 109.54(3) . . ?
N1 Ca1 Na1 51.19(3) 2 . ?
O2 Ca1 Na1 123.28(2) 2 . ?
O2 Ca1 Na1 137.38(2) . . ?
C1 Ca1 Na1 72.94(3) . . ?
C1 Ca1 Na1 57.31(3) 2 . ?
C2 Ca1 Na1 57.28(2) 2 . ?
C2 Ca1 Na1 97.13(3) . . ?
Na1 Ca1 Na1 63.81(2) 2 . ?
O1 Na1 O3 112.47(4) . . ?
O1 Na1 O1 75.77(4) . 2 ?
O3 Na1 O1 113.94(4) . 2 ?
O1 Na1 N1 90.53(4) . 2 ?
O3 Na1 N1 156.55(4) . 2 ?
O1 Na1 N1 65.87(3) 2 2 ?
O1 Na1 N2 138.81(4) . 2 ?
O3 Na1 N2 95.89(4) . 2 ?
O1 Na1 N2 120.11(4) 2 2 ?
N1 Na1 N2 67.28(4) 2 2 ?
O1 Na1 C1 98.77(4) . 2 ?
O3 Na1 C1 116.91(4) . 2 ?
O1 Na1 C1 26.68(3) 2 2 ?
N1 Na1 C1 51.70(3) 2 2 ?
N2 Na1 C1 93.78(4) 2 2 ?
O1 Na1 C2 106.10(4) . 2 ?
O3 Na1 C2 132.51(4) . 2 ?
O1 Na1 C2 50.84(3) 2 2 ?
N1 Na1 C2 28.00(3) 2 2 ?
N2 Na1 C2 70.40(4) 2 2 ?
C1 Na1 C2 27.97(3) 2 2 ?
O1 Na1 Ca1 47.33(2) . . ?
O3 Na1 Ca1 150.54(3) . . ?
O1 Na1 Ca1 47.09(2) 2 . ?
N1 Na1 Ca1 47.17(2) 2 . ?
N2 Na1 Ca1 113.10(3) 2 . ?
C1 Na1 Ca1 58.34(2) 2 . ?
C2 Na1 Ca1 58.81(2) 2 . ?
O1 Na1 Na1 46.79(3) . 2 ?
O3 Na1 Na1 92.49(3) . 2 ?
O1 Na1 Na1 44.34(2) 2 2 ?
N1 Na1 Na1 100.65(3) 2 2 ?
N2 Na1 Na1 164.45(3) 2 2 ?
C1 Na1 Na1 70.73(3) 2 2 ?
C2 Na1 Na1 94.32(3) 2 2 ?
Ca1 Na1 Na1 58.096(10) . 2 ?
C1 O1 Ca1 105.50(7) . . ?
C1 O1 Na1 167.49(8) . . ?
Ca1 O1 Na1 85.25(3) . . ?
C1 O1 Na1 98.63(7) . 2 ?
Ca1 O1 Na1 83.02(3) . 2 ?
Na1 O1 Na1 88.87(4) . 2 ?
C34 O2 C31 109.05(10) . . ?
C34 O2 Ca1 122.26(8) . . ?
C31 O2 Ca1 116.57(8) . . ?
C38 O3 C35 106.30(12) . . ?
C38 O3 Na1 122.80(10) . . ?
C35 O3 Na1 127.79(10) . . ?
C15 N1 C2 117.30(10) . . ?
C15 N1 Ca1 135.82(8) . . ?
C2 N1 Ca1 104.41(7) . . ?
C15 N1 Na1 107.18(7) . 2 ?
C2 N1 Na1 95.14(7) . 2 ?
Ca1 N1 Na1 81.63(3) . 2 ?
C16 N2 C19 121.03(11) . . ?
C16 N2 Na1 114.03(8) . 2 ?
C19 N2 Na1 124.94(8) . 2 ?
O1 C1 C6 123.89(11) . . ?
O1 C1 C2 117.29(10) . . ?
C6 C1 C2 118.82(11) . . ?
O1 C1 Na1 54.68(6) . 2 ?
C6 C1 Na1 142.09(9) . 2 ?
C2 C1 Na1 76.41(7) . 2 ?
O1 C1 Ca1 48.85(5) . . ?
C6 C1 Ca1 148.77(9) . . ?
C2 C1 Ca1 77.25(7) . . ?
Na1 C1 Ca1 64.35(3) 2 . ?
C3 C2 N1 123.34(11) . . ?
C3 C2 C1 119.47(11) . . ?
N1 C2 C1 117.01(10) . . ?
C3 C2 Na1 144.02(9) . 2 ?
N1 C2 Na1 56.86(6) . 2 ?
C1 C2 Na1 75.63(7) . 2 ?
C3 C2 Ca1 148.02(9) . . ?
N1 C2 Ca1 48.91(6) . . ?
C1 C2 Ca1 75.18(7) . . ?
Na1 C2 Ca1 63.91(3) 2 . ?
C4 C3 C2 122.12(12) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C5 C4 C3 117.60(11) . . ?
C5 C4 C7 120.65(11) . . ?
C3 C4 C7 121.56(12) . . ?
C4 C5 C6 123.03(12) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C5 C6 C1 118.93(11) . . ?
C5 C6 C11 120.36(11) . . ?
C1 C6 C11 120.69(11) . . ?
C10 C7 C8 108.20(12) . . ?
C10 C7 C9 107.78(12) . . ?
C8 C7 C9 108.69(12) . . ?
C10 C7 C4 112.04(11) . . ?
C8 C7 C4 108.89(11) . . ?
C9 C7 C4 111.14(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 110.80(11) . . ?
C13 C11 C14 106.79(12) . . ?
C6 C11 C14 112.71(11) . . ?
C13 C11 C12 110.33(12) . . ?
C6 C11 C12 109.24(11) . . ?
C14 C11 C12 106.87(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 N1 123.71(12) . . ?
C17 C15 C16 117.90(12) . . ?
N1 C15 C16 117.77(10) . . ?
N2 C16 C15 116.70(11) . . ?
N2 C16 C18 125.15(12) . . ?
C15 C16 C18 118.12(11) . . ?
C15 C17 H17A 121.1(10) . . ?
C15 C17 H17B 122.1(11) . . ?
H17A C17 H17B 116.7(15) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.24(12) . . ?
C20 C19 N2 121.07(12) . . ?
C24 C19 N2 117.51(12) . . ?
C21 C20 C19 117.73(14) . . ?
C21 C20 C25 120.04(13) . . ?
C19 C20 C25 122.19(12) . . ?
C22 C21 C20 121.64(15) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C21 C22 C23 120.09(14) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 121.08(15) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C19 118.20(14) . . ?
C23 C24 C28 121.12(14) . . ?
C19 C24 C28 120.67(12) . . ?
C27 C25 C20 111.76(14) . . ?
C27 C25 C26 110.59(17) . . ?
C20 C25 C26 111.90(14) . . ?
C27 C25 H25A 107.4 . . ?
C20 C25 H25A 107.4 . . ?
C26 C25 H25A 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 110.76(13) . . ?
C24 C28 C29 113.68(13) . . ?
C30 C28 C29 109.14(13) . . ?
C24 C28 H28A 107.7 . . ?
C30 C28 H28A 107.7 . . ?
C29 C28 H28A 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 C32 105.82(12) . . ?
O2 C31 H31A 110.6 . . ?
C32 C31 H31A 110.6 . . ?
O2 C31 H31B 110.6 . . ?
C32 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C33 C32 C31 102.46(12) . . ?
C33 C32 H32A 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C34 C33 C32 101.44(13) . . ?
C34 C33 H33A 111.5 . . ?
C32 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
C32 C33 H33B 111.5 . . ?
H33A C33 H33B 109.3 . . ?
O2 C34 C33 105.29(12) . . ?
O2 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
O2 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O3 C35 C36 106.90(13) . . ?
O3 C35 H35A 110.3 . . ?
C36 C35 H35A 110.3 . . ?
O3 C35 H35B 110.3 . . ?
C36 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
C37* C36 C35 100.5(5) . . ?
C37 C36 C35 105.13(16) . . ?
C37 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C37* C36 H36C 111.7 . . ?
C35 C36 H36C 111.7 . . ?
C37* C36 H36D 111.7 . . ?
C35 C36 H36D 111.7 . . ?
H36C C36 H36D 109.4 . . ?
C36 C37 C38 102.99(17) . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
C38 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C36 C37* C38 103.9(7) . . ?
C36 C37* H37C 111.0 . . ?
C38 C37* H37C 111.0 . . ?
C36 C37* H37D 111.0 . . ?
C38 C37* H37D 111.0 . . ?
H37C C37* H37D 109.0 . . ?
O3 C38 C37* 107.7(4) . . ?
O3 C38 C37 102.92(16) . . ?
O3 C38 H38A 111.2 . . ?
C37 C38 H38A 111.2 . . ?
O3 C38 H38B 111.2 . . ?
C37 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
O3 C38 H38C 110.2 . . ?
C37* C38 H38C 110.2 . . ?
O3 C38 H38D 110.2 . . ?
C37* C38 H38D 110.2 . . ?
H38C C38 H38D 108.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 124.8(8) . . ?
C3S C2S H2SA 106.1 . . ?
C1S C2S H2SA 106.1 . . ?
C3S C2S H2SB 106.1 . . ?
C1S C2S H2SB 106.1 . . ?
H2SA C2S H2SB 106.3 . . ?
C4S C3S C2S 103.1(8) . . ?
C4S C3S H3SA 111.1 . . ?
C2S C3S H3SA 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
C2S C3S H3SB 111.1 . . ?
H3SA C3S H3SB 109.1 . . ?
C5S C4S C3S 112.3(6) . . ?
C5S C4S H4SA 109.1 . . ?
C3S C4S H4SA 109.1 . . ?
C5S C4S H4SB 109.1 . . ?
C3S C4S H4SB 109.1 . . ?
H4SA C4S H4SB 107.9 . . ?
C6S C5S C4S 105.8(11) . . ?
C6S C5S H5SA 110.6 . . ?
C4S C5S H5SA 110.6 . . ?
C6S C5S H5SB 110.6 . . ?
C4S C5S H5SB 110.6 . . ?
H5SA C5S H5SB 108.7 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.058



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cadado
_database_code_depnum_ccdc_archive 'CCDC 2027620'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H100 Ca2 N4 O4, C4 H8 O'
_chemical_formula_sum            'C72 H108 Ca2 N4 O5'
_chemical_formula_weight         1189.78

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   19.1393(14)
_cell_length_b                   17.1302(13)
_cell_length_c                   13.5419(10)
_cell_angle_alpha                90
_cell_angle_beta                 130.5560(10)
_cell_angle_gamma                90
_cell_volume                     3373.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      32.94

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.220
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20313
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.802
_diffrn_reflns_theta_max         29.903
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9633
_reflns_number_gt                8722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.985

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       APEX2
_computing_cell_refinement       'Saint 8.34a'
_computing_data_reduction        'Saint 8.34a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+3.7228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9633
_refine_ls_number_parameters     537
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.068
_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
Ca1 Ca 0.47073(4) 0.55825(5) 0.35013(6) 0.02334(16) Uani 1 1 d . . . . .
O1 O 0.60329(15) 0.54332(14) 0.5726(2) 0.0194(5) Uani 1 1 d . . . . .
N1 N 0.60236(18) 0.61691(17) 0.3994(3) 0.0194(5) Uani 1 1 d . . . . .
N2 N 0.43334(18) 0.66146(17) 0.2075(3) 0.0190(5) Uani 1 1 d D . . . .
C1 C 0.5958(2) 0.6826(2) 0.3501(4) 0.0274(7) Uani 1 1 d . . . . .
C2 C 0.5008(2) 0.7061(2) 0.2323(3) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.6730(9) 0.7293(10) 0.379(2) 0.017(4) Uani 0.36(6) 1 d . . P A 1
H3A H 0.730233 0.715807 0.466135 0.025 Uiso 0.36(6) 1 calc R U P A 1
H3B H 0.660242 0.785042 0.376387 0.025 Uiso 0.36(6) 1 calc R U P A 1
H3C H 0.679417 0.717764 0.314643 0.025 Uiso 0.36(6) 1 calc R U P A 1
C3* C 0.6734(6) 0.7433(9) 0.417(2) 0.030(3) Uani 0.64(6) 1 d . . P A 2
H3D H 0.721653 0.729269 0.508501 0.046 Uiso 0.64(6) 1 calc R U P A 2
H3E H 0.648843 0.794942 0.410747 0.046 Uiso 0.64(6) 1 calc R U P A 2
H3F H 0.699350 0.744398 0.373875 0.046 Uiso 0.64(6) 1 calc R U P A 2
C4 C 0.4904(3) 0.7684(3) 0.1584(5) 0.0373(10) Uani 1 1 d . . . . .
H4A H 0.430(3) 0.776(3) 0.088(5) 0.025(11) Uiso 1 1 d . . . . .
H4B H 0.538(5) 0.791(4) 0.186(7) 0.062(19) Uiso 1 1 d . . . . .
C5 C 0.6858(2) 0.58151(19) 0.5067(3) 0.0187(6) Uani 1 1 d . . . . .
C6 C 0.6812(2) 0.54118(17) 0.5932(3) 0.0164(6) Uani 1 1 d . . . . .
C7 C 0.7612(2) 0.50004(19) 0.6965(3) 0.0184(6) Uani 1 1 d . . . . .
C8 C 0.8369(2) 0.4993(2) 0.7035(3) 0.0212(6) Uani 1 1 d . . . . .
H8A H 0.890046 0.471673 0.773375 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8399(2) 0.5362(2) 0.6150(3) 0.0236(7) Uani 1 1 d . . . . .
C10 C 0.7624(2) 0.5777(2) 0.5161(3) 0.0227(7) Uani 1 1 d . . . . .
H10A H 0.761717 0.604062 0.453698 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7633(3) 0.4572(2) 0.7972(3) 0.0246(7) Uani 1 1 d . . . . .
C12 C 0.6890(3) 0.3943(3) 0.7317(5) 0.0374(9) Uani 1 1 d . . . . .
H12A H 0.686356 0.371359 0.795497 0.056 Uiso 1 1 calc R U . . .
H12B H 0.703680 0.353505 0.696920 0.056 Uiso 1 1 calc R U . . .
H12C H 0.629360 0.417585 0.660656 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7493(3) 0.5166(3) 0.8681(4) 0.0336(9) Uani 1 1 d . . . . .
H13A H 0.736128 0.488812 0.917636 0.050 Uiso 1 1 calc R U . . .
H13B H 0.697625 0.550971 0.804321 0.050 Uiso 1 1 calc R U . . .
H13C H 0.805262 0.547857 0.927541 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8557(3) 0.4176(3) 0.9020(4) 0.0382(10) Uani 1 1 d . . . . .
H14A H 0.855763 0.395905 0.969080 0.057 Uiso 1 1 calc R U . . .
H14B H 0.905280 0.455985 0.941355 0.057 Uiso 1 1 calc R U . . .
H14C H 0.865104 0.375485 0.862782 0.057 Uiso 1 1 calc R U . . .
C15 C 0.9210(2) 0.5291(3) 0.6189(4) 0.0305(8) Uani 1 1 d . . . . .
C16 C 0.8980(4) 0.4672(5) 0.5207(6) 0.0637(18) Uani 1 1 d . . . . .
H16A H 0.899799 0.415442 0.552986 0.096 Uiso 1 1 calc R U . . .
H16B H 0.943134 0.469534 0.508439 0.096 Uiso 1 1 calc R U . . .
H16C H 0.836386 0.476962 0.437506 0.096 Uiso 1 1 calc R U . . .
C17 C 1.0089(3) 0.5052(4) 0.7525(4) 0.0464(12) Uani 1 1 d . . . . .
H17A H 1.022380 0.542799 0.817479 0.070 Uiso 1 1 calc R U . . .
H17B H 1.059931 0.504288 0.752153 0.070 Uiso 1 1 calc R U . . .
H17C H 1.000993 0.453121 0.773961 0.070 Uiso 1 1 calc R U . . .
C18 C 0.9388(3) 0.6058(4) 0.5823(6) 0.0554(15) Uani 1 1 d . . . . .
H18A H 0.944088 0.647969 0.635668 0.083 Uiso 1 1 calc R U . . .
H18B H 0.887765 0.616964 0.490265 0.083 Uiso 1 1 calc R U . . .
H18C H 0.996177 0.601970 0.597215 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3422(10) 0.679(2) 0.0918(15) 0.024(4) Uani 0.495(6) 1 d D U P B 1
C20 C 0.2952(7) 0.7286(6) 0.1373(9) 0.029(2) Uani 0.495(6) 1 d D U P B 1
C21 C 0.2029(6) 0.7464(6) 0.0417(11) 0.0354(19) Uani 0.495(6) 1 d . U P B 1
H21A H 0.170940 0.773725 0.062776 0.042 Uiso 0.495(6) 1 calc R U P B 1
C22 C 0.1562(6) 0.7231(7) -0.0897(12) 0.035(2) Uani 0.495(6) 1 d . U P B 1
H22A H 0.093020 0.735327 -0.156352 0.042 Uiso 0.495(6) 1 calc R U P B 1
C23 C 0.2005(8) 0.6850(8) -0.1178(9) 0.030(2) Uani 0.495(6) 1 d . U P B 1
H23A H 0.167920 0.669379 -0.205206 0.036 Uiso 0.495(6) 1 calc R U P B 1
C24 C 0.2948(7) 0.6662(6) -0.0233(10) 0.0239(18) Uani 0.495(6) 1 d D U P B 1
C25 C 0.3456(6) 0.7534(5) 0.2762(10) 0.041(2) Uani 0.495(6) 1 d D U P B 1
H25A H 0.395278 0.713812 0.332118 0.049 Uiso 0.495(6) 1 calc R U P B 1
C26 C 0.3935(10) 0.8291(6) 0.3024(15) 0.060(2) Uani 0.495(6) 1 d D U P B 1
H26A H 0.437241 0.838911 0.396250 0.090 Uiso 0.495(6) 1 calc R U P B 1
H26B H 0.348110 0.871316 0.258443 0.090 Uiso 0.495(6) 1 calc R U P B 1
H26C H 0.426540 0.826671 0.269824 0.090 Uiso 0.495(6) 1 calc R U P B 1
C27 C 0.2922(9) 0.7556(7) 0.3210(13) 0.052(3) Uani 0.495(6) 1 d D U P B 1
H27A H 0.334470 0.762258 0.415569 0.079 Uiso 0.495(6) 1 calc R U P B 1
H27B H 0.258189 0.706610 0.297504 0.079 Uiso 0.495(6) 1 calc R U P B 1
H27C H 0.248888 0.799387 0.279354 0.079 Uiso 0.495(6) 1 calc R U P B 1
C28 C 0.3416(6) 0.6216(4) -0.0629(7) 0.0304(17) Uani 0.495(6) 1 d D U P B 1
H28A H 0.408585 0.618595 0.014950 0.037 Uiso 0.495(6) 1 calc R U P B 1
C29 C 0.3069(9) 0.5395(5) -0.1049(12) 0.045(3) Uani 0.495(6) 1 d D U P B 1
H29A H 0.330642 0.516541 -0.144158 0.068 Uiso 0.495(6) 1 calc R U P B 1
H29B H 0.239488 0.539857 -0.168637 0.068 Uiso 0.495(6) 1 calc R U P B 1
H29C H 0.327741 0.508503 -0.029127 0.068 Uiso 0.495(6) 1 calc R U P B 1
C30 C 0.3331(10) 0.6623(7) -0.1686(11) 0.064(2) Uani 0.495(6) 1 d D U P B 1
H30A H 0.370582 0.635059 -0.183473 0.097 Uiso 0.495(6) 1 calc R U P B 1
H30B H 0.354570 0.716320 -0.142478 0.097 Uiso 0.495(6) 1 calc R U P B 1
H30C H 0.268609 0.662166 -0.248903 0.097 Uiso 0.495(6) 1 calc R U P B 1
C19* C 0.3416(9) 0.6870(16) 0.1054(12) 0.017(3) Uani 0.505(6) 1 d D U P B 2
C20* C 0.2942(7) 0.7361(6) 0.0976(9) 0.0277(19) Uani 0.505(6) 1 d D U P B 2
C21* C 0.2015(7) 0.7487(6) -0.0158(13) 0.038(2) Uani 0.505(6) 1 d . U P B 2
H21B H 0.164873 0.786118 -0.015902 0.046 Uiso 0.505(6) 1 calc R U P B 2
C22* C 0.1649(9) 0.7052(8) -0.1273(12) 0.038(2) Uani 0.505(6) 1 d . U P B 2
H22B H 0.103537 0.714975 -0.204399 0.046 Uiso 0.505(6) 1 calc R U P B 2
C23* C 0.2128(7) 0.6514(8) -0.1285(9) 0.033(2) Uani 0.505(6) 1 d . U P B 2
H23B H 0.184722 0.622462 -0.205993 0.040 Uiso 0.505(6) 1 calc R U P B 2
C24* C 0.3029(7) 0.6355(6) -0.0209(10) 0.029(2) Uani 0.505(6) 1 d D U P B 2
C25* C 0.3369(6) 0.7826(4) 0.2201(9) 0.0325(17) Uani 0.505(6) 1 d D U P B 2
H25B H 0.404898 0.781704 0.271234 0.039 Uiso 0.505(6) 1 calc R U P B 2
C26* C 0.3088(10) 0.8669(5) 0.1948(14) 0.060(2) Uani 0.505(6) 1 d D U P B 2
H26D H 0.351356 0.896758 0.275398 0.090 Uiso 0.505(6) 1 calc R U P B 2
H26E H 0.246306 0.871545 0.163913 0.090 Uiso 0.505(6) 1 calc R U P B 2
H26F H 0.310282 0.887386 0.128659 0.090 Uiso 0.505(6) 1 calc R U P B 2
C27* C 0.3210(11) 0.7468(6) 0.3047(13) 0.053(3) Uani 0.505(6) 1 d D U P B 2
H27D H 0.345909 0.781265 0.378864 0.080 Uiso 0.505(6) 1 calc R U P B 2
H27E H 0.351843 0.696028 0.336365 0.080 Uiso 0.505(6) 1 calc R U P B 2
H27F H 0.254857 0.739807 0.254500 0.080 Uiso 0.505(6) 1 calc R U P B 2
C28* C 0.3567(6) 0.5714(6) -0.0218(9) 0.049(2) Uani 0.505(6) 1 d D U P B 2
H28B H 0.402040 0.552267 0.069841 0.058 Uiso 0.505(6) 1 calc R U P B 2
C29* C 0.3020(11) 0.5019(9) -0.1021(14) 0.063(4) Uani 0.505(6) 1 d D U P B 2
H29D H 0.342656 0.463246 -0.095411 0.095 Uiso 0.505(6) 1 calc R U P B 2
H29E H 0.254582 0.517685 -0.193050 0.095 Uiso 0.505(6) 1 calc R U P B 2
H29F H 0.272678 0.478896 -0.070683 0.095 Uiso 0.505(6) 1 calc R U P B 2
C30* C 0.4124(9) 0.6012(8) -0.0554(12) 0.064(2) Uani 0.505(6) 1 d D U P B 2
H30D H 0.454421 0.560193 -0.039368 0.097 Uiso 0.505(6) 1 calc R U P B 2
H30E H 0.447939 0.646808 -0.001592 0.097 Uiso 0.505(6) 1 calc R U P B 2
H30F H 0.371259 0.616056 -0.147372 0.097 Uiso 0.505(6) 1 calc R U P B 2
O2 O 0.5014(2) 0.44494(17) 0.2844(3) 0.0310(6) Uani 1 1 d . . . . .
C31 C 0.5577(11) 0.4490(6) 0.2466(15) 0.050(3) Uani 0.61(2) 1 d . . P C 1
H31A H 0.576310 0.503502 0.249691 0.060 Uiso 0.61(2) 1 calc R U P C 1
H31B H 0.523668 0.428298 0.157678 0.060 Uiso 0.61(2) 1 calc R U P C 1
C32 C 0.6420(8) 0.3982(8) 0.3471(14) 0.051(4) Uani 0.61(2) 1 d . . P C 1
H32A H 0.669978 0.377796 0.311233 0.061 Uiso 0.61(2) 1 calc R U P C 1
H32B H 0.688965 0.428243 0.427016 0.061 Uiso 0.61(2) 1 calc R U P C 1
C33 C 0.6056(7) 0.3347(8) 0.3737(10) 0.048(3) Uani 0.61(2) 1 d . . P C 1
H33A H 0.582152 0.291319 0.311041 0.058 Uiso 0.61(2) 1 calc R U P C 1
H33B H 0.652122 0.314543 0.463363 0.058 Uiso 0.61(2) 1 calc R U P C 1
C31* C 0.5113(12) 0.4507(8) 0.1879(14) 0.034(3) Uani 0.39(2) 1 d . . P C 2
H31C H 0.504670 0.505263 0.158926 0.041 Uiso 0.39(2) 1 calc R U P C 2
H31D H 0.465913 0.417426 0.111522 0.041 Uiso 0.39(2) 1 calc R U P C 2
C32* C 0.6107(9) 0.4203(7) 0.2638(14) 0.033(3) Uani 0.39(2) 1 d . . P C 2
H32C H 0.615461 0.388779 0.207154 0.040 Uiso 0.39(2) 1 calc R U P C 2
H32D H 0.655064 0.464105 0.300950 0.040 Uiso 0.39(2) 1 calc R U P C 2
C33* C 0.6274(10) 0.3708(10) 0.3700(13) 0.031(3) Uani 0.39(2) 1 d . . P C 2
H33C H 0.681558 0.390712 0.456180 0.037 Uiso 0.39(2) 1 calc R U P C 2
H33D H 0.640075 0.316196 0.361762 0.037 Uiso 0.39(2) 1 calc R U P C 2
C34 C 0.5345(4) 0.3738(3) 0.3571(6) 0.0530(14) Uani 1 1 d . . . . .
H34A H 0.555485 0.385369 0.444368 0.064 Uiso 0.61(2) 1 calc R U P C 1
H34B H 0.481818 0.337451 0.314134 0.064 Uiso 0.61(2) 1 calc R U P C 1
H34C H 0.492323 0.329238 0.307639 0.064 Uiso 0.39(2) 1 calc R U P C 2
H34D H 0.549821 0.378844 0.442116 0.064 Uiso 0.39(2) 1 calc R U P C 2
O1S O 0.500000 0.1362(7) 1.000000 0.128(4) Uani 1 2 d S TU P . .
C1S C 0.4470(7) 0.1827(5) 0.8878(9) 0.099(3) Uani 1 1 d D U . . .
H1SA H 0.380655 0.174526 0.839839 0.119 Uiso 1 1 calc R U . . .
H1SB H 0.459698 0.169008 0.829819 0.119 Uiso 1 1 calc R U . . .
C2S C 0.4717(5) 0.2632(3) 0.9292(5) 0.078(2) Uani 1 1 d D U . . .
H2SA H 0.415841 0.295291 0.887764 0.094 Uiso 1 1 calc R U . . .
H2SB H 0.506768 0.284764 0.905043 0.094 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
Ca1 O1 2.258(2) 2_656 ?
Ca1 N2 2.360(3) . ?
Ca1 O2 2.363(3) . ?
Ca1 N1 2.370(3) . ?
Ca1 O1 2.374(2) . ?
Ca1 C6 3.147(3) . ?
Ca1 C5 3.201(3) . ?
Ca1 C1 3.205(4) . ?
Ca1 C2 3.237(3) . ?
Ca1 Ca1 3.4377(13) 2_656 ?
O1 C6 1.326(3) . ?
N1 C1 1.273(5) . ?
N1 C5 1.418(4) . ?
N2 C2 1.341(4) . ?
N2 C19* 1.425(6) . ?
N2 C19 1.425(6) . ?
C1 C3 1.490(14) . ?
C1 C2 1.497(5) . ?
C1 C3* 1.535(12) . ?
C2 C4 1.387(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3* H3D 0.9800 . ?
C3* H3E 0.9800 . ?
C3* H3F 0.9800 . ?
C4 H4A 0.91(5) . ?
C4 H4B 0.83(7) . ?
C5 C10 1.389(4) . ?
C5 C6 1.412(4) . ?
C6 C7 1.419(4) . ?
C7 C8 1.390(4) . ?
C7 C11 1.525(4) . ?
C8 C9 1.389(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(4) . ?
C9 C15 1.524(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.527(6) . ?
C11 C14 1.528(5) . ?
C11 C13 1.537(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.520(7) . ?
C15 C17 1.521(5) . ?
C15 C16 1.524(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.21(2) . ?
C19 C20 1.63(2) . ?
C20 C21 1.383(13) . ?
C20 C25 1.513(10) . ?
C21 C22 1.434(16) . ?
C21 H21A 0.9500 . ?
C22 C23 1.306(16) . ?
C22 H22A 0.9500 . ?
C23 C24 1.413(14) . ?
C23 H23A 0.9500 . ?
C24 C28 1.517(10) . ?
C25 C27 1.490(8) . ?
C25 C26 1.491(8) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.501(8) . ?
C28 C30 1.503(8) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C19* C20* 1.19(2) . ?
C19* C24* 1.61(2) . ?
C20* C21* 1.418(13) . ?
C20* C25* 1.513(9) . ?
C21* C22* 1.397(18) . ?
C21* H21B 0.9500 . ?
C22* C23* 1.307(18) . ?
C22* H22B 0.9500 . ?
C23* C24* 1.380(14) . ?
C23* H23B 0.9500 . ?
C24* C28* 1.510(10) . ?
C25* C27* 1.496(8) . ?
C25* C26* 1.502(8) . ?
C25* H25B 1.0000 . ?
C26* H26D 0.9800 . ?
C26* H26E 0.9800 . ?
C26* H26F 0.9800 . ?
C27* H27D 0.9800 . ?
C27* H27E 0.9800 . ?
C27* H27F 0.9800 . ?
C28* C29* 1.489(8) . ?
C28* C30* 1.495(8) . ?
C28* H28B 1.0000 . ?
C29* H29D 0.9800 . ?
C29* H29E 0.9800 . ?
C29* H29F 0.9800 . ?
C30* H30D 0.9800 . ?
C30* H30E 0.9800 . ?
C30* H30F 0.9800 . ?
O2 C34 1.430(6) . ?
O2 C31* 1.440(12) . ?
O2 C31 1.464(10) . ?
C31 C32 1.536(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.46(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.397(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31* C32* 1.550(17) . ?
C31* H31C 0.9900 . ?
C31* H31D 0.9900 . ?
C32* C33* 1.514(18) . ?
C32* H32C 0.9900 . ?
C32* H32D 0.9900 . ?
C33* C34 1.671(17) . ?
C33* H33C 0.9900 . ?
C33* H33D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
O1S C1S 1.403(11) . ?
O1S C1S 1.403(11) 2_657 ?
C1S C2S 1.447(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C2S 1.466(11) 2_657 ?
C2S H2SA 0.9900 . ?
C2S H2SB 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
O1 Ca1 N2 121.10(9) 2_656 . ?
O1 Ca1 O2 117.79(10) 2_656 . ?
N2 Ca1 O2 108.92(10) . . ?
O1 Ca1 N1 142.21(9) 2_656 . ?
N2 Ca1 N1 67.29(10) . . ?
O2 Ca1 N1 88.57(10) . . ?
O1 Ca1 O1 82.79(8) 2_656 . ?
N2 Ca1 O1 128.62(9) . . ?
O2 Ca1 O1 93.84(9) . . ?
N1 Ca1 O1 67.99(8) . . ?
O1 Ca1 C6 105.45(8) 2_656 . ?
N2 Ca1 C6 115.25(9) . . ?
O2 Ca1 C6 81.67(9) . . ?
N1 Ca1 C6 48.83(9) . . ?
O1 Ca1 C6 22.74(7) . . ?
O1 Ca1 C5 129.15(8) 2_656 . ?
N2 Ca1 C5 91.37(9) . . ?
O2 Ca1 C5 79.87(10) . . ?
N1 Ca1 C5 24.08(9) . . ?
O1 Ca1 C5 47.16(8) . . ?
C6 Ca1 C5 25.69(7) . . ?
O1 Ca1 C1 140.29(10) 2_656 . ?
N2 Ca1 C1 48.01(9) . . ?
O2 Ca1 C1 100.22(11) . . ?
N1 Ca1 C1 20.07(9) . . ?
O1 Ca1 C1 83.66(9) . . ?
C6 Ca1 C1 67.29(8) . . ?
C5 Ca1 C1 43.82(8) . . ?
O1 Ca1 C2 133.10(9) 2_656 . ?
N2 Ca1 C2 21.15(9) . . ?
O2 Ca1 C2 106.82(10) . . ?
N1 Ca1 C2 46.38(9) . . ?
O1 Ca1 C2 108.89(9) . . ?
C6 Ca1 C2 94.11(8) . . ?
C5 Ca1 C2 70.43(8) . . ?
C1 Ca1 C2 26.87(8) . . ?
O1 Ca1 Ca1 43.41(6) 2_656 2_656 ?
N2 Ca1 Ca1 131.22(7) . 2_656 ?
O2 Ca1 Ca1 118.34(7) . 2_656 ?
N1 Ca1 Ca1 101.36(7) . 2_656 ?
O1 Ca1 Ca1 40.80(5) . 2_656 ?
C6 Ca1 Ca1 63.37(6) . 2_656 ?
C5 Ca1 Ca1 85.79(6) . 2_656 ?
C1 Ca1 Ca1 109.27(7) . 2_656 ?
C2 Ca1 Ca1 123.78(7) . 2_656 ?
C6 O1 Ca1 149.7(2) . 2_656 ?
C6 O1 Ca1 113.46(18) . . ?
Ca1 O1 Ca1 95.80(8) 2_656 . ?
C1 N1 C5 125.2(3) . . ?
C1 N1 Ca1 120.2(2) . . ?
C5 N1 Ca1 112.9(2) . . ?
C2 N2 C19* 116.5(13) . . ?
C2 N2 C19 116.7(16) . . ?
C2 N2 Ca1 119.4(2) . . ?
C19* N2 Ca1 123.4(13) . . ?
C19 N2 Ca1 123.9(16) . . ?
N1 C1 C3 126.4(6) . . ?
N1 C1 C2 115.7(3) . . ?
C3 C1 C2 116.6(7) . . ?
N1 C1 C3* 124.2(5) . . ?
C2 C1 C3* 119.1(4) . . ?
N1 C1 Ca1 39.72(17) . . ?
C3 C1 Ca1 165.7(6) . . ?
C2 C1 Ca1 77.77(19) . . ?
C3* C1 Ca1 152.5(10) . . ?
N2 C2 C4 126.5(3) . . ?
N2 C2 C1 114.8(3) . . ?
C4 C2 C1 118.7(3) . . ?
N2 C2 Ca1 39.42(15) . . ?
C4 C2 Ca1 165.9(3) . . ?
C1 C2 Ca1 75.36(18) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3* H3D 109.5 . . ?
C1 C3* H3E 109.5 . . ?
H3D C3* H3E 109.5 . . ?
C1 C3* H3F 109.5 . . ?
H3D C3* H3F 109.5 . . ?
H3E C3* H3F 109.5 . . ?
C2 C4 H4A 111(3) . . ?
C2 C4 H4B 116(5) . . ?
H4A C4 H4B 133(6) . . ?
C10 C5 C6 122.2(3) . . ?
C10 C5 N1 122.2(3) . . ?
C6 C5 N1 115.0(3) . . ?
C10 C5 Ca1 151.8(2) . . ?
C6 C5 Ca1 75.00(17) . . ?
N1 C5 Ca1 42.99(15) . . ?
O1 C6 C5 118.7(3) . . ?
O1 C6 C7 124.5(3) . . ?
C5 C6 C7 116.8(3) . . ?
O1 C6 Ca1 43.80(14) . . ?
C5 C6 Ca1 79.30(17) . . ?
C7 C6 Ca1 154.7(2) . . ?
C8 C7 C6 118.7(3) . . ?
C8 C7 C11 120.9(3) . . ?
C6 C7 C11 120.3(3) . . ?
C7 C8 C9 124.3(3) . . ?
C7 C8 H8A 117.8 . . ?
C9 C8 H8A 117.8 . . ?
C10 C9 C8 116.7(3) . . ?
C10 C9 C15 120.0(3) . . ?
C8 C9 C15 123.2(3) . . ?
C9 C10 C5 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C5 C10 H10A 119.5 . . ?
C7 C11 C12 110.3(3) . . ?
C7 C11 C14 112.7(3) . . ?
C12 C11 C14 107.7(3) . . ?
C7 C11 C13 109.0(3) . . ?
C12 C11 C13 110.8(3) . . ?
C14 C11 C13 106.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 108.2(4) . . ?
C18 C15 C16 108.4(4) . . ?
C17 C15 C16 108.6(4) . . ?
C18 C15 C9 111.1(3) . . ?
C17 C15 C9 112.1(3) . . ?
C16 C15 C9 108.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 N2 137.6(16) . . ?
C24 C19 C20 116.4(8) . . ?
N2 C19 C20 106.0(12) . . ?
C21 C20 C25 119.8(9) . . ?
C21 C20 C19 116.4(9) . . ?
C25 C20 C19 123.8(7) . . ?
C20 C21 C22 119.1(9) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 122.6(9) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C19 C24 C23 125.0(12) . . ?
C19 C24 C28 115.1(10) . . ?
C23 C24 C28 119.7(9) . . ?
C27 C25 C26 111.0(7) . . ?
C27 C25 C20 117.4(8) . . ?
C26 C25 C20 109.7(10) . . ?
C27 C25 H25A 106.0 . . ?
C26 C25 H25A 106.0 . . ?
C20 C25 H25A 106.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 109.1(7) . . ?
C29 C28 C24 112.8(7) . . ?
C30 C28 C24 112.3(8) . . ?
C29 C28 H28A 107.4 . . ?
C30 C28 H28A 107.4 . . ?
C24 C28 H28A 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20* C19* N2 133.7(15) . . ?
C20* C19* C24* 119.6(8) . . ?
N2 C19* C24* 106.7(11) . . ?
C19* C20* C21* 123.2(11) . . ?
C19* C20* C25* 115.9(9) . . ?
C21* C20* C25* 120.7(9) . . ?
C22* C21* C20* 119.0(10) . . ?
C22* C21* H21B 120.5 . . ?
C20* C21* H21B 120.5 . . ?
C23* C22* C21* 121.7(11) . . ?
C23* C22* H22B 119.1 . . ?
C21* C22* H22B 119.1 . . ?
C22* C23* C24* 122.1(11) . . ?
C22* C23* H23B 119.0 . . ?
C24* C23* H23B 119.0 . . ?
C23* C24* C28* 121.7(10) . . ?
C23* C24* C19* 114.1(9) . . ?
C28* C24* C19* 124.1(8) . . ?
C27* C25* C20* 113.0(8) . . ?
C27* C25* C26* 110.3(7) . . ?
C20* C25* C26* 113.5(8) . . ?
C27* C25* H25B 106.5 . . ?
C20* C25* H25B 106.5 . . ?
C26* C25* H25B 106.5 . . ?
C25* C26* H26D 109.5 . . ?
C25* C26* H26E 109.5 . . ?
H26D C26* H26E 109.5 . . ?
C25* C26* H26F 109.5 . . ?
H26D C26* H26F 109.5 . . ?
H26E C26* H26F 109.5 . . ?
C25* C27* H27D 109.5 . . ?
C25* C27* H27E 109.5 . . ?
H27D C27* H27E 109.5 . . ?
C25* C27* H27F 109.5 . . ?
H27D C27* H27F 109.5 . . ?
H27E C27* H27F 109.5 . . ?
C29* C28* C30* 110.6(7) . . ?
C29* C28* C24* 115.3(10) . . ?
C30* C28* C24* 112.3(10) . . ?
C29* C28* H28B 105.9 . . ?
C30* C28* H28B 105.9 . . ?
C24* C28* H28B 105.9 . . ?
C28* C29* H29D 109.5 . . ?
C28* C29* H29E 109.5 . . ?
H29D C29* H29E 109.5 . . ?
C28* C29* H29F 109.5 . . ?
H29D C29* H29F 109.5 . . ?
H29E C29* H29F 109.5 . . ?
C28* C30* H30D 109.5 . . ?
C28* C30* H30E 109.5 . . ?
H30D C30* H30E 109.5 . . ?
C28* C30* H30F 109.5 . . ?
H30D C30* H30F 109.5 . . ?
H30E C30* H30F 109.5 . . ?
C34 O2 C31* 115.0(6) . . ?
C34 O2 C31 100.6(6) . . ?
C34 O2 Ca1 123.2(3) . . ?
C31* O2 Ca1 119.8(5) . . ?
C31 O2 Ca1 120.8(4) . . ?
O2 C31 C32 104.6(10) . . ?
O2 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O2 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C33 C32 C31 104.2(9) . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 100.1(9) . . ?
C34 C33 H33A 111.7 . . ?
C32 C33 H33A 111.7 . . ?
C34 C33 H33B 111.7 . . ?
C32 C33 H33B 111.7 . . ?
H33A C33 H33B 109.5 . . ?
O2 C31* C32* 101.8(9) . . ?
O2 C31* H31C 111.4 . . ?
C32* C31* H31C 111.4 . . ?
O2 C31* H31D 111.4 . . ?
C32* C31* H31D 111.4 . . ?
H31C C31* H31D 109.3 . . ?
C33* C32* C31* 103.2(9) . . ?
C33* C32* H32C 111.1 . . ?
C31* C32* H32C 111.1 . . ?
C33* C32* H32D 111.1 . . ?
C31* C32* H32D 111.1 . . ?
H32C C32* H32D 109.1 . . ?
C32* C33* C34 109.3(8) . . ?
C32* C33* H33C 109.8 . . ?
C34 C33* H33C 109.8 . . ?
C32* C33* H33D 109.8 . . ?
C34 C33* H33D 109.8 . . ?
H33C C33* H33D 108.3 . . ?
C33 C34 O2 117.9(8) . . ?
O2 C34 C33* 93.6(7) . . ?
C33 C34 H34A 107.8 . . ?
O2 C34 H34A 107.8 . . ?
C33 C34 H34B 107.8 . . ?
O2 C34 H34B 107.8 . . ?
H34A C34 H34B 107.2 . . ?
O2 C34 H34C 113.0 . . ?
C33* C34 H34C 113.0 . . ?
O2 C34 H34D 113.0 . . ?
C33* C34 H34D 113.0 . . ?
H34C C34 H34D 110.4 . . ?
C1S O1S C1S 110.8(11) . 2_657 ?
O1S C1S C2S 107.3(8) . . ?
O1S C1S H1SA 110.3 . . ?
C2S C1S H1SA 110.3 . . ?
O1S C1S H1SB 110.3 . . ?
C2S C1S H1SB 110.3 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S C2S 106.5(5) . 2_657 ?
C1S C2S H2SA 110.4 . . ?
C2S C2S H2SA 110.4 2_657 . ?
C1S C2S H2SB 110.4 . . ?
C2S C2S H2SB 110.4 2_657 . ?
H2SA C2S H2SB 108.6 . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.076



