# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_g161223b
_database_code_depnum_ccdc_archive 'CCDC 1852388'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;
_audit_creation_date             2017-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C50 H88 N3 O2 Si2 Y), 3(C7H8)'
_chemical_formula_sum            'C121 H200 N6 O4 Si4 Y2'
_chemical_formula_weight         2093.05
_chemical_melting_point          ?
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'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   23.3487(9)
_cell_length_b                   12.1983(5)
_cell_length_c                   21.8684(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.992(4)
_cell_angle_gamma                90.00
_cell_volume                     6219.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6712
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.3540
_cell_measurement_theta_min      3.0870
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44381
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8223
_reflns_number_total             12704
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         12704
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1002P)²+5.5644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2003
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C27 = C26-C28 = C26-C29
 1.53 with sigma of 0.02
 C26-C27A = C26-C28A = C26-C29A
 1.53 with sigma of 0.02
 C51-C57
 1.52 with sigma of 0.01
 H56-H57B
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27A) = Uanis(C28A) = Uanis(C29A)
Uanis(C27) = Uanis(C28) = Uanis(C29)
Uiso(C51) = Uiso(C52) = Uiso(C53) = Uiso(C54) = Uiso(C55) = Uiso(C56) =
Uiso(C57)
4. Others
 Fixed Sof: C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C27A(0.5) H27D(0.5)
 H27E(0.5) H27F(0.5) C28A(0.5) H28D(0.5) H28E(0.5) H28F(0.5) C29A(0.5)
 H29D(0.5) H29E(0.5) H29F(0.5)
5.a Ternary CH refined with riding coordinates:
 C3(H3), C9(H9)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C21(H21A,H21B), C36(H36A,H36B)
5.c Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C27A(H27D,H27E,
 H27F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F)
5.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C32(H32), C34(H34), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56)
5.e Fitted hexagon refined as free rotating group:
 C51(C52,C53,C54,C55,C56)
5.f Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.227905(17) 0.30291(3) 0.621985(18) 0.02594(14) Uani 1 1 d . . .
N1 N 0.28941(13) 0.4276(3) 0.56023(15) 0.0258(8) Uani 1 1 d . . .
N2 N 0.19826(14) 0.2799(3) 0.50250(15) 0.0269(8) Uani 1 1 d . . .
N3 N 0.20419(17) 0.3887(3) 0.70865(16) 0.0376(9) Uani 1 1 d . . .
O1 O 0.31047(12) 0.2407(2) 0.64223(14) 0.0341(7) Uani 1 1 d . . .
O2 O 0.18132(12) 0.1549(2) 0.62292(12) 0.0331(7) Uani 1 1 d . . .
Si1 Si 0.24743(7) 0.37609(13) 0.77455(6) 0.0504(4) Uani 1 1 d . . .
Si2 Si 0.13550(7) 0.43518(12) 0.71086(6) 0.0468(4) Uani 1 1 d . . .
C1 C 0.29609(17) 0.3638(3) 0.50340(18) 0.0280(9) Uani 1 1 d . . .
H1A H 0.3141 0.2942 0.5141 0.034 Uiso 1 1 calc R . .
H1B H 0.3217 0.4033 0.4777 0.034 Uiso 1 1 calc R . .
C2 C 0.24073(18) 0.3416(4) 0.46677(18) 0.0296(10) Uani 1 1 d . . .
H2A H 0.2239 0.4108 0.4534 0.036 Uiso 1 1 calc R . .
H2B H 0.2490 0.2997 0.4306 0.036 Uiso 1 1 calc R . .
C3 C 0.26346(18) 0.5390(3) 0.54858(19) 0.0293(10) Uani 1 1 d . . .
H3 H 0.2245 0.5266 0.5311 0.035 Uiso 1 1 calc R . .
C4 C 0.2572(2) 0.6021(4) 0.6081(2) 0.0446(12) Uani 1 1 d . . .
H4A H 0.2949 0.6204 0.6260 0.054 Uiso 1 1 calc R . .
H4B H 0.2379 0.5566 0.6370 0.054 Uiso 1 1 calc R . .
C5 C 0.2225(3) 0.7079(4) 0.5957(3) 0.0582(15) Uani 1 1 d . . .
H5A H 0.1840 0.6892 0.5805 0.070 Uiso 1 1 calc R . .
H5B H 0.2197 0.7484 0.6336 0.070 Uiso 1 1 calc R . .
C6 C 0.2509(3) 0.7791(4) 0.5490(3) 0.0620(16) Uani 1 1 d . . .
H6A H 0.2268 0.8422 0.5395 0.074 Uiso 1 1 calc R . .
H6B H 0.2873 0.8055 0.5665 0.074 Uiso 1 1 calc R . .
C7 C 0.2607(2) 0.7165(4) 0.4906(3) 0.0497(14) Uani 1 1 d . . .
H7A H 0.2240 0.6996 0.4699 0.060 Uiso 1 1 calc R . .
H7B H 0.2820 0.7623 0.4635 0.060 Uiso 1 1 calc R . .
C8 C 0.2934(2) 0.6112(4) 0.5031(2) 0.0390(11) Uani 1 1 d . . .
H8A H 0.3318 0.6284 0.5194 0.047 Uiso 1 1 calc R . .
H8B H 0.2967 0.5715 0.4650 0.047 Uiso 1 1 calc R . .
C9 C 0.13943(17) 0.2913(3) 0.47114(19) 0.0291(9) Uani 1 1 d . . .
H9 H 0.1134 0.2459 0.4942 0.035 Uiso 1 1 calc R . .
C10 C 0.13386(19) 0.2519(4) 0.4044(2) 0.0375(11) Uani 1 1 d . . .
H10A H 0.1554 0.3002 0.3790 0.045 Uiso 1 1 calc R . .
H10B H 0.1498 0.1787 0.4016 0.045 Uiso 1 1 calc R . .
C11 C 0.0711(2) 0.2507(5) 0.3814(2) 0.0526(14) Uani 1 1 d . . .
H11A H 0.0685 0.2272 0.3390 0.063 Uiso 1 1 calc R . .
H11B H 0.0503 0.1982 0.4051 0.063 Uiso 1 1 calc R . .
C12 C 0.0438(3) 0.3616(5) 0.3863(3) 0.0675(18) Uani 1 1 d . . .
H12A H 0.0031 0.3558 0.3753 0.081 Uiso 1 1 calc R . .
H12B H 0.0606 0.4114 0.3577 0.081 Uiso 1 1 calc R . .
C13 C 0.0520(2) 0.4083(5) 0.4515(3) 0.0564(15) Uani 1 1 d . . .
H13A H 0.0307 0.3644 0.4794 0.068 Uiso 1 1 calc R . .
H13B H 0.0373 0.4826 0.4523 0.068 Uiso 1 1 calc R . .
C14 C 0.1162(2) 0.4080(4) 0.4724(2) 0.0411(11) Uani 1 1 d . . .
H14A H 0.1374 0.4541 0.4454 0.049 Uiso 1 1 calc R . .
H14B H 0.1210 0.4374 0.5136 0.049 Uiso 1 1 calc R . .
C15 C 0.36414(18) 0.2419(4) 0.6243(2) 0.0312(10) Uani 1 1 d . . .
C16 C 0.4019(2) 0.1505(4) 0.6308(2) 0.0375(11) Uani 1 1 d . . .
C17 C 0.4557(2) 0.1604(4) 0.6062(2) 0.0478(13) Uani 1 1 d . . .
H17 H 0.4807 0.1013 0.6103 0.057 Uiso 1 1 calc R . .
C18 C 0.4742(2) 0.2529(5) 0.5760(2) 0.0493(13) Uani 1 1 d . A .
C19 C 0.43756(19) 0.3408(4) 0.5723(2) 0.0401(11) Uani 1 1 d . . .
H19 H 0.4493 0.4046 0.5533 0.048 Uiso 1 1 calc R . .
C20 C 0.38345(18) 0.3379(4) 0.5959(2) 0.0324(10) Uani 1 1 d . . .
C21 C 0.34675(18) 0.4384(3) 0.5941(2) 0.0328(10) Uani 1 1 d . . .
H21A H 0.3678 0.4971 0.5754 0.039 Uiso 1 1 calc R . .
H21B H 0.3405 0.4602 0.6359 0.039 Uiso 1 1 calc R . .
C22 C 0.3850(2) 0.0482(4) 0.6666(3) 0.0481(13) Uani 1 1 d . . .
C23 C 0.3297(3) -0.0019(5) 0.6387(4) 0.083(2) Uani 1 1 d . . .
H23A H 0.3186 -0.0629 0.6632 0.124 Uiso 1 1 calc R . .
H23B H 0.3358 -0.0267 0.5979 0.124 Uiso 1 1 calc R . .
H23C H 0.2998 0.0523 0.6375 0.124 Uiso 1 1 calc R . .
C24 C 0.3767(3) 0.0802(5) 0.7327(3) 0.0709(18) Uani 1 1 d . . .
H24A H 0.4128 0.1031 0.7517 0.106 Uiso 1 1 calc R . .
H24B H 0.3625 0.0184 0.7545 0.106 Uiso 1 1 calc R . .
H24C H 0.3497 0.1394 0.7338 0.106 Uiso 1 1 calc R . .
C25 C 0.4316(3) -0.0408(5) 0.6674(4) 0.087(2) Uani 1 1 d . . .
H25A H 0.4669 -0.0115 0.6850 0.131 Uiso 1 1 calc R . .
H25B H 0.4371 -0.0647 0.6263 0.131 Uiso 1 1 calc R . .
H25C H 0.4199 -0.1019 0.6914 0.131 Uiso 1 1 calc R . .
C26 C 0.5335(3) 0.2576(6) 0.5501(3) 0.078(2) Uani 1 1 d D . .
C27 C 0.5796(6) 0.2518(19) 0.6011(7) 0.101(4) Uani 0.50 1 d PD A 1
H27A H 0.6166 0.2546 0.5841 0.151 Uiso 0.50 1 calc PR A 1
H27B H 0.5759 0.1844 0.6233 0.151 Uiso 0.50 1 calc PR A 1
H27C H 0.5755 0.3126 0.6284 0.151 Uiso 0.50 1 calc PR A 1
C28 C 0.5381(7) 0.3495(14) 0.5027(8) 0.101(4) Uani 0.50 1 d PD A 1
H28A H 0.5758 0.3492 0.4872 0.151 Uiso 0.50 1 calc PR A 1
H28B H 0.5312 0.4189 0.5217 0.151 Uiso 0.50 1 calc PR A 1
H28C H 0.5101 0.3379 0.4696 0.151 Uiso 0.50 1 calc PR A 1
C29 C 0.5406(6) 0.1544(14) 0.5082(7) 0.101(4) Uani 0.50 1 d PD A 1
H29A H 0.5777 0.1560 0.4913 0.151 Uiso 0.50 1 calc PR A 1
H29B H 0.5114 0.1551 0.4757 0.151 Uiso 0.50 1 calc PR A 1
H29C H 0.5370 0.0890 0.5322 0.151 Uiso 0.50 1 calc PR A 1
C27A C 0.5628(7) 0.3689(18) 0.5746(11) 0.162(7) Uani 0.50 1 d PD A 2
H27D H 0.6005 0.3750 0.5594 0.244 Uiso 0.50 1 calc PR A 2
H27E H 0.5654 0.3683 0.6185 0.244 Uiso 0.50 1 calc PR A 2
H27F H 0.5399 0.4302 0.5605 0.244 Uiso 0.50 1 calc PR A 2
C28A C 0.5326(8) 0.273(3) 0.4827(8) 0.162(7) Uani 0.50 1 d PD A 2
H28D H 0.5712 0.2740 0.4696 0.244 Uiso 0.50 1 calc PR A 2
H28E H 0.5143 0.3417 0.4722 0.244 Uiso 0.50 1 calc PR A 2
H28F H 0.5117 0.2144 0.4628 0.244 Uiso 0.50 1 calc PR A 2
C29A C 0.5761(7) 0.1820(19) 0.5816(11) 0.162(7) Uani 0.50 1 d PD A 2
H29D H 0.6129 0.1917 0.5648 0.244 Uiso 0.50 1 calc PR A 2
H29E H 0.5637 0.1076 0.5758 0.244 Uiso 0.50 1 calc PR A 2
H29F H 0.5789 0.1984 0.6246 0.244 Uiso 0.50 1 calc PR A 2
C30 C 0.15851(17) 0.0774(3) 0.58615(19) 0.0276(9) Uani 1 1 d . . .
C31 C 0.12194(17) -0.0051(3) 0.60753(19) 0.0277(9) Uani 1 1 d . . .
C32 C 0.09759(19) -0.0775(3) 0.5636(2) 0.0323(10) Uani 1 1 d . . .
H32 H 0.0727 -0.1310 0.5768 0.039 Uiso 1 1 calc R . .
C33 C 0.10834(18) -0.0747(3) 0.5010(2) 0.0316(10) Uani 1 1 d . . .
C34 C 0.14691(18) 0.0036(3) 0.48300(19) 0.0304(10) Uani 1 1 d . . .
H34 H 0.1565 0.0058 0.4423 0.037 Uiso 1 1 calc R . .
C35 C 0.17191(17) 0.0796(3) 0.52442(19) 0.0281(9) Uani 1 1 d . . .
C36 C 0.21559(18) 0.1602(3) 0.5034(2) 0.0298(10) Uani 1 1 d . . .
H36A H 0.2254 0.1398 0.4624 0.036 Uiso 1 1 calc R . .
H36B H 0.2501 0.1527 0.5298 0.036 Uiso 1 1 calc R . .
C37 C 0.1095(2) -0.0150(4) 0.6754(2) 0.0388(11) Uani 1 1 d . . .
C38 C 0.0825(2) 0.0911(4) 0.6984(2) 0.0519(14) Uani 1 1 d . . .
H38A H 0.0739 0.0826 0.7406 0.078 Uiso 1 1 calc R . .
H38B H 0.0478 0.1064 0.6744 0.078 Uiso 1 1 calc R . .
H38C H 0.1090 0.1507 0.6946 0.078 Uiso 1 1 calc R . .
C39 C 0.1653(2) -0.0374(5) 0.7129(2) 0.0563(15) Uani 1 1 d . . .
H39A H 0.1572 -0.0463 0.7552 0.084 Uiso 1 1 calc R . .
H39B H 0.1911 0.0231 0.7087 0.084 Uiso 1 1 calc R . .
H39C H 0.1826 -0.1031 0.6983 0.084 Uiso 1 1 calc R . .
C40 C 0.0681(3) -0.1091(5) 0.6871(2) 0.0616(16) Uani 1 1 d . . .
H40A H 0.0848 -0.1772 0.6750 0.092 Uiso 1 1 calc R . .
H40B H 0.0327 -0.0974 0.6637 0.092 Uiso 1 1 calc R . .
H40C H 0.0608 -0.1118 0.7298 0.092 Uiso 1 1 calc R . .
C41 C 0.0759(2) -0.1523(4) 0.4556(2) 0.0391(11) Uani 1 1 d . . .
C42 C 0.0879(3) -0.2719(4) 0.4742(3) 0.0686(19) Uani 1 1 d . . .
H42A H 0.0773 -0.2833 0.5155 0.103 Uiso 1 1 calc R . .
H42B H 0.1280 -0.2873 0.4713 0.103 Uiso 1 1 calc R . .
H42C H 0.0658 -0.3200 0.4473 0.103 Uiso 1 1 calc R . .
C43 C 0.0118(2) -0.1344(4) 0.4588(3) 0.0516(14) Uani 1 1 d . . .
H43A H 0.0023 -0.0612 0.4458 0.077 Uiso 1 1 calc R . .
H43B H 0.0010 -0.1447 0.5002 0.077 Uiso 1 1 calc R . .
H43C H -0.0085 -0.1860 0.4326 0.077 Uiso 1 1 calc R . .
C44 C 0.0917(3) -0.1330(6) 0.3904(3) 0.085(2) Uani 1 1 d . . .
H44A H 0.0663 -0.1741 0.3631 0.128 Uiso 1 1 calc R . .
H44B H 0.1305 -0.1563 0.3857 0.128 Uiso 1 1 calc R . .
H44C H 0.0882 -0.0563 0.3810 0.128 Uiso 1 1 calc R . .
C45 C 0.3238(3) 0.4115(6) 0.7627(3) 0.0701(18) Uani 1 1 d . . .
H45A H 0.3400 0.3578 0.7366 0.105 Uiso 1 1 calc R . .
H45B H 0.3450 0.4123 0.8015 0.105 Uiso 1 1 calc R . .
H45C H 0.3257 0.4825 0.7440 0.105 Uiso 1 1 calc R . .
C46 C 0.2263(3) 0.4702(6) 0.8377(3) 0.094(3) Uani 1 1 d . . .
H46A H 0.2297 0.5450 0.8248 0.141 Uiso 1 1 calc R . .
H46B H 0.2511 0.4579 0.8735 0.141 Uiso 1 1 calc R . .
H46C H 0.1873 0.4557 0.8472 0.141 Uiso 1 1 calc R . .
C47 C 0.2459(3) 0.2338(5) 0.8045(3) 0.0718(18) Uani 1 1 d . . .
H47A H 0.2085 0.2182 0.8187 0.108 Uiso 1 1 calc R . .
H47B H 0.2741 0.2261 0.8378 0.108 Uiso 1 1 calc R . .
H47C H 0.2543 0.1833 0.7725 0.108 Uiso 1 1 calc R . .
C48 C 0.1292(3) 0.5871(5) 0.7217(3) 0.080(2) Uani 1 1 d . . .
H48A H 0.1497 0.6082 0.7591 0.120 Uiso 1 1 calc R . .
H48B H 0.0896 0.6067 0.7237 0.120 Uiso 1 1 calc R . .
H48C H 0.1452 0.6243 0.6878 0.120 Uiso 1 1 calc R . .
C49 C 0.0910(3) 0.3708(5) 0.7704(3) 0.0656(17) Uani 1 1 d . . .
H49A H 0.0909 0.2926 0.7653 0.098 Uiso 1 1 calc R . .
H49B H 0.0524 0.3980 0.7658 0.098 Uiso 1 1 calc R . .
H49C H 0.1070 0.3889 0.8104 0.098 Uiso 1 1 calc R . .
C50 C 0.0983(3) 0.4064(7) 0.6347(3) 0.099(3) Uani 1 1 d . . .
H50A H 0.1144 0.4517 0.6041 0.149 Uiso 1 1 calc R . .
H50B H 0.0582 0.4222 0.6366 0.149 Uiso 1 1 calc R . .
H50C H 0.1033 0.3307 0.6244 0.149 Uiso 1 1 calc R . .
C51 C 0.3143(4) 0.1850(9) 0.3257(4) 0.190(2) Uiso 1 1 d GD . .
C52 C 0.2929(3) 0.0873(8) 0.3479(5) 0.190(2) Uiso 1 1 d G . .
H52 H 0.2633 0.0510 0.3260 0.228 Uiso 1 1 calc R . .
C53 C 0.3155(4) 0.0438(6) 0.4027(5) 0.190(2) Uiso 1 1 d G . .
H53 H 0.3012 -0.0216 0.4175 0.228 Uiso 1 1 calc R . .
C54 C 0.3597(4) 0.0980(9) 0.4353(3) 0.190(2) Uiso 1 1 d G . .
H54 H 0.3748 0.0689 0.4720 0.228 Uiso 1 1 calc R . .
C55 C 0.3811(3) 0.1958(8) 0.4132(5) 0.190(2) Uiso 1 1 d G . .
H55 H 0.4106 0.2321 0.4350 0.228 Uiso 1 1 calc R . .
C56 C 0.3584(4) 0.2392(6) 0.3584(5) 0.190(2) Uiso 1 1 d G . .
H56 H 0.3728 0.3046 0.3435 0.228 Uiso 1 1 calc RD . .
C57 C 0.3065(6) 0.2600(10) 0.2757(5) 0.190(2) Uiso 1 1 d D . .
H57A H 0.2802 0.2291 0.2452 0.284 Uiso 1 1 calc R . .
H57B H 0.3427 0.2734 0.2583 0.284 Uiso 1 1 calc RD . .
H57C H 0.2913 0.3277 0.2902 0.284 Uiso 1 1 calc R . .
C58 C 0.5000 0.7067(9) 0.7500 0.127(5) Uani 1 2 d S . .
C59 C 0.4743(4) 0.6519(7) 0.7012(4) 0.117(3) Uani 1 1 d . . .
C60 C 0.4739(4) 0.5368(7) 0.7021(4) 0.098(3) Uani 1 1 d . . .
C61 C 0.5000 0.4782(7) 0.7500 0.062(2) Uani 1 2 d S . .
C62 C 0.5000 0.3537(8) 0.7500 0.088(3) Uani 1 2 d S . .


_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 N1 2.530(3) . ?
Y1 N2 2.683(3) . ?
Y1 N3 2.259(4) . ?
Y1 O1 2.097(3) . ?
Y1 O2 2.108(3) . ?
Y1 Si2 3.3872(14) . ?
N1 C1 1.481(5) . ?
N1 C3 1.505(5) . ?
N1 C21 1.501(5) . ?
N2 C2 1.497(5) . ?
N2 C9 1.509(5) . ?
N2 C36 1.515(5) . ?
N3 Si1 1.723(4) . ?
N3 Si2 1.704(4) . ?
O1 C15 1.333(5) . ?
O2 C30 1.335(5) . ?
Si1 C45 1.866(6) . ?
Si1 C46 1.882(6) . ?
Si1 C47 1.857(6) . ?
Si2 C48 1.875(6) . ?
Si2 C49 1.879(6) . ?
Si2 C50 1.870(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.509(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 0.9800 . ?
C3 C4 1.526(6) . ?
C3 C8 1.525(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.541(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.518(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.516(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.511(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.535(6) . ?
C9 C14 1.524(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.524(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.502(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.538(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.544(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.424(6) . ?
C15 C20 1.410(6) . ?
C16 C17 1.397(7) . ?
C16 C22 1.536(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(7) . ?
C18 C19 1.371(7) . ?
C18 C26 1.525(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C20 C21 1.495(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.528(8) . ?
C22 C24 1.520(8) . ?
C22 C25 1.535(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.511(14) . ?
C26 C28 1.534(14) . ?
C26 C29 1.570(14) . ?
C26 C27A 1.599(16) . ?
C26 C28A 1.485(16) . ?
C26 C29A 1.497(16) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30 C31 1.415(6) . ?
C30 C35 1.402(6) . ?
C31 C32 1.404(6) . ?
C31 C37 1.532(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.405(6) . ?
C33 C34 1.383(6) . ?
C33 C41 1.542(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.402(6) . ?
C35 C36 1.505(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.536(7) . ?
C37 C39 1.526(7) . ?
C37 C40 1.531(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.536(7) . ?
C41 C43 1.518(7) . ?
C41 C44 1.509(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.429(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C54 C55 1.3900 . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.372(9) 2_656 ?
C58 C59 1.372(9) . ?
C59 C60 1.405(11) . ?
C60 C61 1.383(8) . ?
C61 C60 1.383(8) 2_656 ?
C61 C62 1.518(12) . ?

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
N1 Y1 N2 70.60(10) . . ?
N1 Y1 Si2 114.60(8) . . ?
N2 Y1 Si2 117.98(8) . . ?
N3 Y1 N1 109.90(13) . . ?
N3 Y1 N2 143.48(12) . . ?
N3 Y1 Si2 26.70(10) . . ?
O1 Y1 N1 77.82(11) . . ?
O1 Y1 N2 110.81(11) . . ?
O1 Y1 N3 104.67(13) . . ?
O1 Y1 O2 99.05(11) . . ?
O1 Y1 Si2 131.08(9) . . ?
O2 Y1 N1 145.83(11) . . ?
O2 Y1 N2 79.20(10) . . ?
O2 Y1 N3 103.84(13) . . ?
O2 Y1 Si2 93.32(8) . . ?
C1 N1 Y1 102.7(2) . . ?
C1 N1 C3 113.1(3) . . ?
C1 N1 C21 109.3(3) . . ?
C3 N1 Y1 113.5(2) . . ?
C21 N1 Y1 107.8(2) . . ?
C21 N1 C3 110.2(3) . . ?
C2 N2 Y1 108.1(2) . . ?
C2 N2 C9 109.2(3) . . ?
C2 N2 C36 107.9(3) . . ?
C9 N2 Y1 128.0(2) . . ?
C9 N2 C36 109.3(3) . . ?
C36 N2 Y1 91.9(2) . . ?
Si1 N3 Y1 120.1(2) . . ?
Si2 N3 Y1 116.76(19) . . ?
Si2 N3 Si1 121.1(2) . . ?
C15 O1 Y1 143.3(3) . . ?
C30 O2 Y1 142.3(3) . . ?
N3 Si1 C45 112.7(2) . . ?
N3 Si1 C46 113.3(3) . . ?
N3 Si1 C47 110.9(3) . . ?
C45 Si1 C46 104.5(3) . . ?
C47 Si1 C45 107.5(3) . . ?
C47 Si1 C46 107.5(3) . . ?
N3 Si2 Y1 36.54(12) . . ?
N3 Si2 C48 114.4(3) . . ?
N3 Si2 C49 115.8(2) . . ?
N3 Si2 C50 107.8(3) . . ?
C48 Si2 Y1 126.8(2) . . ?
C48 Si2 C49 106.0(3) . . ?
C49 Si2 Y1 126.2(2) . . ?
C50 Si2 Y1 71.3(2) . . ?
C50 Si2 C48 105.2(3) . . ?
C50 Si2 C49 106.9(3) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
N1 C1 C2 114.5(3) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N2 C2 C1 112.7(3) . . ?
N2 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3 106.4 . . ?
N1 C3 C4 111.5(3) . . ?
N1 C3 C8 116.0(4) . . ?
C4 C3 H3 106.4 . . ?
C8 C3 H3 106.4 . . ?
C8 C3 C4 109.4(4) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.1(4) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 C4 110.7(5) . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.6(4) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 111.9(4) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C3 C8 H8A 109.4 . . ?
C3 C8 H8B 109.4 . . ?
C7 C8 C3 111.4(4) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 H9 106.7 . . ?
N2 C9 C10 115.7(3) . . ?
N2 C9 C14 113.2(3) . . ?
C10 C9 H9 106.7 . . ?
C14 C9 H9 106.7 . . ?
C14 C9 C10 107.3(4) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.5(4) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.8(4) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.6(5) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C12 C13 C14 110.2(5) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C9 C14 C13 109.7(4) . . ?
C9 C14 H14A 109.7 . . ?
C9 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O1 C15 C16 123.3(4) . . ?
O1 C15 C20 117.8(4) . . ?
C20 C15 C16 118.9(4) . . ?
C15 C16 C22 120.9(4) . . ?
C17 C16 C15 117.2(4) . . ?
C17 C16 C22 121.8(4) . . ?
C16 C17 H17 117.9 . . ?
C18 C17 C16 124.2(5) . . ?
C18 C17 H17 117.9 . . ?
C17 C18 C26 121.3(5) . . ?
C19 C18 C17 117.1(4) . . ?
C19 C18 C26 121.6(5) . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.2(4) . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C21 119.7(4) . . ?
C19 C20 C15 120.2(4) . . ?
C19 C20 C21 120.0(4) . . ?
N1 C21 H21A 108.3 . . ?
N1 C21 H21B 108.3 . . ?
C20 C21 N1 115.8(3) . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C16 110.8(4) . . ?
C23 C22 C25 107.8(5) . . ?
C24 C22 C16 109.0(4) . . ?
C24 C22 C23 109.6(5) . . ?
C24 C22 C25 107.3(5) . . ?
C25 C22 C16 112.3(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 C28 112.0(7) . . ?
C18 C26 C29 108.2(7) . . ?
C18 C26 C27A 106.7(8) . . ?
C27 C26 C18 110.4(8) . . ?
C27 C26 C28 117.5(11) . . ?
C27 C26 C29 107.5(11) . . ?
C27 C26 C27A 61.1(11) . . ?
C28 C26 C29 100.3(11) . . ?
C28 C26 C27A 64.1(11) . . ?
C29 C26 C27A 145.1(9) . . ?
C28A C26 C18 114.1(8) . . ?
C28A C26 C27 135.4(10) . . ?
C28A C26 C28 40.0(11) . . ?
C28A C26 C29 61.4(12) . . ?
C28A C26 C27A 101.9(15) . . ?
C28A C26 C29A 120.8(14) . . ?
C29A C26 C18 113.5(9) . . ?
C29A C26 C27 36.9(11) . . ?
C29A C26 C28 133.9(10) . . ?
C29A C26 C29 71.8(12) . . ?
C29A C26 C27A 96.1(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27A H27D 109.5 . . ?
C26 C27A H27E 109.5 . . ?
C26 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26 C28A H28D 109.5 . . ?
C26 C28A H28E 109.5 . . ?
C26 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26 C29A H29D 109.5 . . ?
C26 C29A H29E 109.5 . . ?
C26 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O2 C30 C31 122.3(4) . . ?
O2 C30 C35 117.7(4) . . ?
C35 C30 C31 120.1(4) . . ?
C30 C31 C37 121.6(4) . . ?
C32 C31 C30 116.8(4) . . ?
C32 C31 C37 121.5(4) . . ?
C31 C32 H32 117.8 . . ?
C31 C32 C33 124.4(4) . . ?
C33 C32 H32 117.8 . . ?
C32 C33 C41 120.3(4) . . ?
C34 C33 C32 116.5(4) . . ?
C34 C33 C41 123.1(4) . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.9(4) . . ?
C35 C34 H34 119.1 . . ?
C30 C35 C34 120.2(4) . . ?
C30 C35 C36 119.7(4) . . ?
C34 C35 C36 120.1(4) . . ?
N2 C36 H36A 108.1 . . ?
N2 C36 H36B 108.1 . . ?
C35 C36 N2 116.7(3) . . ?
C35 C36 H36A 108.1 . . ?
C35 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C31 C37 C38 110.6(4) . . ?
C39 C37 C31 109.6(4) . . ?
C39 C37 C38 109.2(4) . . ?
C39 C37 C40 107.7(4) . . ?
C40 C37 C31 112.0(4) . . ?
C40 C37 C38 107.7(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C33 109.7(4) . . ?
C43 C41 C33 109.5(4) . . ?
C43 C41 C42 106.9(4) . . ?
C44 C41 C33 112.1(4) . . ?
C44 C41 C42 110.4(5) . . ?
C44 C41 C43 108.1(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C57 141.4(10) . . ?
C56 C51 C57 98.6(10) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C59 121.6(11) . 2_656 ?
C58 C59 C60 118.6(8) . . ?
C61 C60 C59 121.7(7) . . ?
C60 C61 C60 117.8(9) 2_656 . ?
C60 C61 C62 121.1(4) 2_656 . ?
C60 C61 C62 121.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_b170311b_0m
_database_code_depnum_ccdc_archive 'CCDC 1852389'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99 H176 N6 O4 Si4 Yb2'
_chemical_formula_weight         1972.89

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

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

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

_cell_length_a                   10.9326(19)
_cell_length_b                   12.067(2)
_cell_length_c                   21.041(4)
_cell_angle_alpha                105.472(6)
_cell_angle_beta                 96.265(6)
_cell_angle_gamma                94.586(6)
_cell_volume                     2642.0(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.852
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_max  0.7083
_exptl_absorpt_correction_T_min  0.4028
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  multi-scan
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            234323
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10717
_reflns_number_gt                9925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+7.8790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10717
_refine_ls_number_parameters     522
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.108
_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 0.39048(2) 0.44480(2) 0.74336(2) 0.02584(6) Uani 1 1 d . . . . .
N1 N 0.1705(3) 0.4245(3) 0.67917(16) 0.0288(7) Uani 1 1 d . . . . .
N2 N 0.2502(3) 0.5155(3) 0.83370(17) 0.0321(7) Uani 1 1 d . . . . .
N3 N 0.5763(3) 0.5282(3) 0.79354(18) 0.0356(8) Uani 1 1 d . . . . .
O1 O 0.4221(2) 0.3684(2) 0.64703(13) 0.0314(6) Uani 1 1 d . . . . .
O2 O 0.3694(3) 0.2957(2) 0.77310(14) 0.0353(6) Uani 1 1 d . . . . .
Si1 Si 0.67939(12) 0.46752(13) 0.83871(7) 0.0486(3) Uani 1 1 d . . . . .
Si2 Si 0.62648(11) 0.64420(11) 0.76741(7) 0.0448(3) Uani 1 1 d . . . . .
C1 C 0.0911(4) 0.4161(4) 0.7327(2) 0.0332(9) Uani 1 1 d . . . . .
H1A H 0.0955 0.3405 0.7401 0.040 Uiso 1 1 calc R U . . .
H1B H 0.0059 0.4193 0.7154 0.040 Uiso 1 1 calc R U . . .
C2 C 0.1214(4) 0.5064(4) 0.8000(2) 0.0357(9) Uani 1 1 d . . . . .
H2A H 0.1065 0.5813 0.7939 0.043 Uiso 1 1 calc R U . . .
H2B H 0.0646 0.4886 0.8292 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1181(4) 0.4962(4) 0.6349(2) 0.0376(9) Uani 1 1 d . . . . .
C4 C 0.2101(4) 0.5162(4) 0.5880(3) 0.0490(12) Uani 1 1 d . . . . .
H4A H 0.2912 0.5410 0.6128 0.073 Uiso 1 1 calc R U . . .
H4B H 0.1849 0.5748 0.5678 0.073 Uiso 1 1 calc R U . . .
H4C H 0.2119 0.4455 0.5540 0.073 Uiso 1 1 calc R U . . .
C5 C -0.0050(4) 0.4398(5) 0.5928(3) 0.0551(13) Uani 1 1 d . . . . .
H5A H 0.0083 0.3708 0.5602 0.083 Uiso 1 1 calc R U . . .
H5B H -0.0392 0.4928 0.5707 0.083 Uiso 1 1 calc R U . . .
H5C H -0.0617 0.4203 0.6210 0.083 Uiso 1 1 calc R U . . .
C6 C 0.0986(5) 0.6154(4) 0.6778(3) 0.0523(12) Uani 1 1 d . . . . .
H6A H 0.0358 0.6073 0.7053 0.078 Uiso 1 1 calc R U . . .
H6B H 0.0730 0.6625 0.6496 0.078 Uiso 1 1 calc R U . . .
H6C H 0.1747 0.6514 0.7054 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2842(4) 0.6387(4) 0.8817(2) 0.0406(10) Uani 1 1 d . . . . .
C8 C 0.2986(5) 0.7253(4) 0.8414(3) 0.0504(12) Uani 1 1 d . . . . .
H8A H 0.3299 0.8001 0.8707 0.076 Uiso 1 1 calc R U . . .
H8B H 0.2196 0.7295 0.8178 0.076 Uiso 1 1 calc R U . . .
H8C H 0.3555 0.7009 0.8101 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1865(5) 0.6754(4) 0.9284(3) 0.0570(14) Uani 1 1 d . . . . .
H9A H 0.1756 0.6209 0.9538 0.085 Uiso 1 1 calc R U . . .
H9B H 0.1092 0.6773 0.9024 0.085 Uiso 1 1 calc R U . . .
H9C H 0.2138 0.7510 0.9580 0.085 Uiso 1 1 calc R U . . .
C10 C 0.4082(4) 0.6455(4) 0.9244(2) 0.0490(12) Uani 1 1 d . . . . .
H10A H 0.4680 0.6145 0.8964 0.074 Uiso 1 1 calc R U . . .
H10B H 0.3984 0.6016 0.9557 0.074 Uiso 1 1 calc R U . . .
H10C H 0.4361 0.7248 0.9479 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3661(4) 0.2988(3) 0.58872(19) 0.0305(8) Uani 1 1 d . . . . .
C12 C 0.4325(4) 0.2568(4) 0.5345(2) 0.0354(9) Uani 1 1 d . . . . .
C13 C 0.3649(4) 0.1881(4) 0.4754(2) 0.0419(10) Uani 1 1 d . . . . .
H13 H 0.4075 0.1614 0.4394 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2382(4) 0.1568(4) 0.4666(2) 0.0401(10) Uani 1 1 d . . . . .
C15 C 0.1765(4) 0.1974(4) 0.5212(2) 0.0368(9) Uani 1 1 d . . . . .
H15 H 0.0917 0.1767 0.5174 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2383(4) 0.2680(3) 0.58133(19) 0.0315(8) Uani 1 1 d . . . . .
C17 C 0.1692(4) 0.2984(3) 0.6405(2) 0.0324(8) Uani 1 1 d . . . . .
H17A H 0.2013 0.2578 0.6716 0.039 Uiso 1 1 calc R U . . .
H17B H 0.0833 0.2669 0.6253 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5739(4) 0.2846(4) 0.5414(2) 0.0441(11) Uani 1 1 d . . . . .
C19 C 0.6090(5) 0.4128(5) 0.5537(3) 0.0685(16) Uani 1 1 d . . . . .
H19A H 0.5684 0.4379 0.5180 0.103 Uiso 1 1 calc R U . . .
H19B H 0.6971 0.4281 0.5558 0.103 Uiso 1 1 calc R U . . .
H19C H 0.5838 0.4539 0.5950 0.103 Uiso 1 1 calc R U . . .
C20 C 0.6352(5) 0.2443(7) 0.5990(3) 0.080(2) Uani 1 1 d . . . . .
H20A H 0.7235 0.2552 0.6007 0.120 Uiso 1 1 calc R U . . .
H20B H 0.6083 0.1639 0.5923 0.120 Uiso 1 1 calc R U . . .
H20C H 0.6121 0.2888 0.6401 0.120 Uiso 1 1 calc R U . . .
C21 C 0.6273(5) 0.2225(6) 0.4787(3) 0.0762(19) Uani 1 1 d . . . . .
H21A H 0.5904 0.2452 0.4413 0.114 Uiso 1 1 calc R U . . .
H21B H 0.6097 0.1403 0.4706 0.114 Uiso 1 1 calc R U . . .
H21C H 0.7153 0.2430 0.4851 0.114 Uiso 1 1 calc R U . . .
C22 C 0.1658(5) 0.0816(5) 0.4006(2) 0.0522(12) Uani 1 1 d . . . . .
C23 C 0.2520(6) 0.0414(6) 0.3480(3) 0.081(2) Uani 1 1 d . . . . .
H23A H 0.2046 -0.0095 0.3084 0.122 Uiso 1 1 calc R U . . .
H23B H 0.3142 0.0011 0.3651 0.122 Uiso 1 1 calc R U . . .
H23C H 0.2910 0.1074 0.3377 0.122 Uiso 1 1 calc R U . . .
C24 C 0.0748(7) 0.1510(7) 0.3743(3) 0.087(2) Uani 1 1 d . . . . .
H24A H 0.0178 0.1741 0.4057 0.130 Uiso 1 1 calc R U . . .
H24B H 0.0301 0.1047 0.3327 0.130 Uiso 1 1 calc R U . . .
H24C H 0.1184 0.2185 0.3679 0.130 Uiso 1 1 calc R U . . .
C25 C 0.0989(7) -0.0259(6) 0.4109(3) 0.084(2) Uani 1 1 d . . . . .
H25A H 0.0364 -0.0041 0.4391 0.126 Uiso 1 1 calc R U . . .
H25B H 0.1571 -0.0656 0.4315 0.126 Uiso 1 1 calc R U . . .
H25C H 0.0608 -0.0761 0.3687 0.126 Uiso 1 1 calc R U . . .
C26 C 0.2822(4) 0.2383(3) 0.79629(19) 0.0300(8) Uani 1 1 d . . . . .
C27 C 0.2583(4) 0.1168(3) 0.77612(19) 0.0320(8) Uani 1 1 d . . . . .
C28 C 0.1624(4) 0.0685(3) 0.8022(2) 0.0358(9) Uani 1 1 d . . . . .
H28 H 0.1437 -0.0115 0.7884 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0926(4) 0.1314(4) 0.8475(2) 0.0360(9) Uani 1 1 d . . . . .
C30 C 0.1215(4) 0.2503(4) 0.8673(2) 0.0355(9) Uani 1 1 d . . . . .
H30 H 0.0771 0.2952 0.8978 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2153(4) 0.3044(3) 0.8429(2) 0.0331(9) Uani 1 1 d . . . . .
C32 C 0.2591(4) 0.4308(3) 0.8746(2) 0.0383(10) Uani 1 1 d . . . . .
H32A H 0.2133 0.4572 0.9117 0.046 Uiso 1 1 calc R U . . .
H32B H 0.3453 0.4363 0.8931 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3378(4) 0.0410(4) 0.7301(2) 0.0413(10) Uani 1 1 d . . . . .
C34 C 0.3328(6) 0.0673(4) 0.6627(2) 0.0642(16) Uani 1 1 d . . . . .
H34A H 0.2484 0.0557 0.6419 0.096 Uiso 1 1 calc R U . . .
H34B H 0.3807 0.0165 0.6348 0.096 Uiso 1 1 calc R U . . .
H34C H 0.3662 0.1461 0.6692 0.096 Uiso 1 1 calc R U . . .
C35 C 0.4715(5) 0.0619(5) 0.7631(3) 0.0670(16) Uani 1 1 d . . . . .
H35A H 0.5017 0.1421 0.7717 0.101 Uiso 1 1 calc R U . . .
H35B H 0.5212 0.0152 0.7342 0.101 Uiso 1 1 calc R U . . .
H35C H 0.4761 0.0414 0.8043 0.101 Uiso 1 1 calc R U . . .
C36 C 0.2947(6) -0.0887(4) 0.7160(3) 0.0621(15) Uani 1 1 d . . . . .
H36A H 0.3032 -0.1100 0.7569 0.093 Uiso 1 1 calc R U . . .
H36B H 0.3444 -0.1328 0.6859 0.093 Uiso 1 1 calc R U . . .
H36C H 0.2094 -0.1042 0.6963 0.093 Uiso 1 1 calc R U . . .
C37 C -0.0099(4) 0.0741(4) 0.8771(2) 0.0445(11) Uani 1 1 d . . . . .
C38 C -0.0076(7) -0.0557(5) 0.8619(4) 0.095(3) Uani 1 1 d . . . . .
H38A H -0.0715 -0.0878 0.8818 0.142 Uiso 1 1 calc R U . . .
H38B H 0.0716 -0.0719 0.8796 0.142 Uiso 1 1 calc R U . . .
H38C H -0.0213 -0.0896 0.8145 0.142 Uiso 1 1 calc R U . . .
C39 C 0.0098(7) 0.1228(6) 0.9533(3) 0.082(2) Uani 1 1 d . . . . .
H39A H -0.0005 0.2037 0.9651 0.122 Uiso 1 1 calc R U . . .
H39B H 0.0919 0.1127 0.9705 0.122 Uiso 1 1 calc R U . . .
H39C H -0.0497 0.0823 0.9719 0.122 Uiso 1 1 calc R U . . .
C40 C -0.1342(6) 0.1019(8) 0.8522(4) 0.098(3) Uani 1 1 d . . . . .
H40A H -0.1519 0.0678 0.8050 0.147 Uiso 1 1 calc R U . . .
H40B H -0.1337 0.1844 0.8620 0.147 Uiso 1 1 calc R U . . .
H40C H -0.1965 0.0715 0.8738 0.147 Uiso 1 1 calc R U . . .
C41 C 0.7605(5) 0.3585(5) 0.7829(3) 0.0662(15) Uani 1 1 d . . . . .
H41A H 0.7024 0.2927 0.7592 0.099 Uiso 1 1 calc R U . . .
H41B H 0.8251 0.3343 0.8090 0.099 Uiso 1 1 calc R U . . .
H41C H 0.7958 0.3924 0.7516 0.099 Uiso 1 1 calc R U . . .
C42 C 0.8010(6) 0.5779(7) 0.8976(4) 0.094(2) Uani 1 1 d . . . . .
H42A H 0.8478 0.6180 0.8728 0.141 Uiso 1 1 calc R U . . .
H42B H 0.8555 0.5396 0.9214 0.141 Uiso 1 1 calc R U . . .
H42C H 0.7617 0.6324 0.9287 0.141 Uiso 1 1 calc R U . . .
C43 C 0.6057(5) 0.3911(6) 0.8936(3) 0.0679(16) Uani 1 1 d . . . . .
H43A H 0.5786 0.4468 0.9296 0.102 Uiso 1 1 calc R U . . .
H43B H 0.6648 0.3486 0.9113 0.102 Uiso 1 1 calc R U . . .
H43C H 0.5358 0.3387 0.8683 0.102 Uiso 1 1 calc R U . . .
C44 C 0.6482(6) 0.7854(5) 0.8338(3) 0.0759(19) Uani 1 1 d . . . . .
H44A H 0.5729 0.7972 0.8530 0.114 Uiso 1 1 calc R U . . .
H44B H 0.6690 0.8472 0.8147 0.114 Uiso 1 1 calc R U . . .
H44C H 0.7139 0.7842 0.8678 0.114 Uiso 1 1 calc R U . . .
C45 C 0.7745(5) 0.6295(5) 0.7303(3) 0.0681(16) Uani 1 1 d . . . . .
H45A H 0.8398 0.6240 0.7634 0.102 Uiso 1 1 calc R U . . .
H45B H 0.7951 0.6960 0.7150 0.102 Uiso 1 1 calc R U . . .
H45C H 0.7645 0.5610 0.6935 0.102 Uiso 1 1 calc R U . . .
C46 C 0.5073(5) 0.6605(4) 0.7001(3) 0.0529(12) Uani 1 1 d . . . . .
H46A H 0.4988 0.5931 0.6627 0.079 Uiso 1 1 calc R U . . .
H46B H 0.5330 0.7277 0.6866 0.079 Uiso 1 1 calc R U . . .
H46C H 0.4292 0.6691 0.7167 0.079 Uiso 1 1 calc R U . . .
C47 C 0.5490(8) -0.0473(9) 1.0190(5) 0.0786(14) Uiso 0.5 1 d DG . P A -1
C48 C 0.4273(9) -0.0418(8) 1.0319(4) 0.0786(14) Uiso 0.5 1 d G . P A -1
H48 H 0.3971 -0.0806 1.0607 0.094 Uiso 0.5 1 calc R U P A -1
C49 C 0.3508(6) 0.0215(8) 1.0018(5) 0.0786(14) Uiso 0.5 1 d G . P A -1
H49 H 0.2694 0.0252 1.0104 0.094 Uiso 0.5 1 calc R U P A -1
C50 C 0.3960(8) 0.0794(8) 0.9587(5) 0.0786(14) Uiso 0.5 1 d G . P A -1
H50 H 0.3448 0.1218 0.9385 0.094 Uiso 0.5 1 calc R U P A -1
C51 C 0.5178(9) 0.0739(8) 0.9458(4) 0.0786(14) Uiso 0.5 1 d G . P A -1
H51 H 0.5480 0.1126 0.9170 0.094 Uiso 0.5 1 calc R U P A -1
C52 C 0.5943(6) 0.0105(9) 0.9760(5) 0.0786(14) Uiso 0.5 1 d G . P A -1
H52 H 0.6757 0.0069 0.9674 0.094 Uiso 0.5 1 calc R U P A -1
C53 C 0.6180(13) -0.1246(12) 1.0500(7) 0.0786(14) Uiso 0.5 1 d D . P A -1
H53A H 0.5741 -0.1429 1.0837 0.118 Uiso 0.5 1 calc R U P A -1
H53B H 0.6990 -0.0864 1.0697 0.118 Uiso 0.5 1 calc R U P A -1
H53C H 0.6255 -0.1946 1.0166 0.118 Uiso 0.5 1 calc R U P A -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
Yb1 O2 2.061(3) . ?
Yb1 O1 2.070(3) . ?
Yb1 N3 2.212(3) . ?
Yb1 N2 2.583(3) . ?
Yb1 N1 2.587(3) . ?
Yb1 Si2 3.2825(13) . ?
N1 C1 1.513(5) . ?
N1 C17 1.520(5) . ?
N1 C3 1.530(5) . ?
N2 C2 1.489(5) . ?
N2 C32 1.503(5) . ?
N2 C7 1.548(5) . ?
N3 Si2 1.708(4) . ?
N3 Si1 1.726(4) . ?
O1 C11 1.337(5) . ?
O2 C26 1.343(4) . ?
Si1 C43 1.867(6) . ?
Si1 C41 1.868(6) . ?
Si1 C42 1.886(6) . ?
Si2 C44 1.872(6) . ?
Si2 C45 1.873(5) . ?
Si2 C46 1.878(6) . ?
C1 C2 1.523(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C6 1.525(6) . ?
C3 C5 1.527(6) . ?
C3 C4 1.533(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.520(6) . ?
C7 C10 1.526(7) . ?
C7 C9 1.541(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.398(6) . ?
C11 C12 1.420(5) . ?
C12 C13 1.390(6) . ?
C12 C18 1.537(6) . ?
C13 C14 1.385(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(6) . ?
C14 C22 1.534(6) . ?
C15 C16 1.388(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.503(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.509(8) . ?
C18 C20 1.530(7) . ?
C18 C21 1.534(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.501(8) . ?
C22 C25 1.517(8) . ?
C22 C23 1.536(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.402(5) . ?
C26 C27 1.407(5) . ?
C27 C28 1.393(6) . ?
C27 C33 1.538(6) . ?
C28 C29 1.390(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(6) . ?
C29 C37 1.542(5) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.508(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C35 1.520(8) . ?
C33 C34 1.529(6) . ?
C33 C36 1.538(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C40 1.498(8) . ?
C37 C38 1.516(7) . ?
C37 C39 1.538(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 C53 1.479(12) . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Yb1 O1 97.39(11) . . ?
O2 Yb1 N3 103.70(13) . . ?
O1 Yb1 N3 103.03(12) . . ?
O2 Yb1 N2 82.18(10) . . ?
O1 Yb1 N2 153.56(11) . . ?
N3 Yb1 N2 102.73(12) . . ?
O2 Yb1 N1 97.31(11) . . ?
O1 Yb1 N1 79.05(10) . . ?
N3 Yb1 N1 158.36(12) . . ?
N2 Yb1 N1 74.81(11) . . ?
O2 Yb1 Si2 131.84(9) . . ?
O1 Yb1 Si2 92.14(8) . . ?
N3 Yb1 Si2 28.59(10) . . ?
N2 Yb1 Si2 107.91(8) . . ?
N1 Yb1 Si2 130.85(7) . . ?
C1 N1 C17 102.5(3) . . ?
C1 N1 C3 112.5(3) . . ?
C17 N1 C3 111.7(3) . . ?
C1 N1 Yb1 101.2(2) . . ?
C17 N1 Yb1 95.8(2) . . ?
C3 N1 Yb1 129.2(2) . . ?
C2 N2 C32 110.3(3) . . ?
C2 N2 C7 108.7(3) . . ?
C32 N2 C7 107.7(3) . . ?
C2 N2 Yb1 108.0(2) . . ?
C32 N2 Yb1 103.8(2) . . ?
C7 N2 Yb1 118.1(2) . . ?
Si2 N3 Si1 120.0(2) . . ?
Si2 N3 Yb1 113.12(19) . . ?
Si1 N3 Yb1 125.10(19) . . ?
C11 O1 Yb1 142.1(2) . . ?
C26 O2 Yb1 137.7(2) . . ?
N3 Si1 C43 113.8(2) . . ?
N3 Si1 C41 111.4(2) . . ?
C43 Si1 C41 106.3(3) . . ?
N3 Si1 C42 113.0(3) . . ?
C43 Si1 C42 103.9(3) . . ?
C41 Si1 C42 107.9(3) . . ?
N3 Si2 C44 114.1(3) . . ?
N3 Si2 C45 114.1(2) . . ?
C44 Si2 C45 107.1(3) . . ?
N3 Si2 C46 108.9(2) . . ?
C44 Si2 C46 106.1(3) . . ?
C45 Si2 C46 106.0(3) . . ?
N3 Si2 Yb1 38.29(12) . . ?
C44 Si2 Yb1 124.60(19) . . ?
C45 Si2 Yb1 127.4(2) . . ?
C46 Si2 Yb1 70.68(16) . . ?
N1 C1 C2 118.0(3) . . ?
N1 C1 H1A 107.8 . . ?
C2 C1 H1A 107.8 . . ?
N1 C1 H1B 107.8 . . ?
C2 C1 H1B 107.8 . . ?
H1A C1 H1B 107.2 . . ?
N2 C2 C1 115.4(3) . . ?
N2 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N2 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C6 C3 C5 108.3(4) . . ?
C6 C3 N1 109.8(4) . . ?
C5 C3 N1 113.0(4) . . ?
C6 C3 C4 106.7(4) . . ?
C5 C3 C4 108.3(4) . . ?
N1 C3 C4 110.5(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C10 107.5(4) . . ?
C8 C7 C9 108.5(4) . . ?
C10 C7 C9 108.3(4) . . ?
C8 C7 N2 109.3(4) . . ?
C10 C7 N2 109.9(4) . . ?
C9 C7 N2 113.1(3) . . ?
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 . . ?
O1 C11 C16 118.5(3) . . ?
O1 C11 C12 121.9(4) . . ?
C16 C11 C12 119.6(4) . . ?
C13 C12 C11 117.3(4) . . ?
C13 C12 C18 121.4(4) . . ?
C11 C12 C18 121.2(4) . . ?
C14 C13 C12 124.3(4) . . ?
C14 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C13 C14 C15 116.8(4) . . ?
C13 C14 C22 123.1(4) . . ?
C15 C14 C22 120.0(4) . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 C17 119.1(4) . . ?
C11 C16 C17 120.3(4) . . ?
C16 C17 N1 119.7(3) . . ?
C16 C17 H17A 107.4 . . ?
N1 C17 H17A 107.4 . . ?
C16 C17 H17B 107.4 . . ?
N1 C17 H17B 107.4 . . ?
H17A C17 H17B 106.9 . . ?
C19 C18 C20 109.9(5) . . ?
C19 C18 C21 107.3(5) . . ?
C20 C18 C21 107.1(5) . . ?
C19 C18 C12 110.6(4) . . ?
C20 C18 C12 109.5(4) . . ?
C21 C18 C12 112.4(4) . . ?
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 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C25 110.4(6) . . ?
C24 C22 C14 109.1(5) . . ?
C25 C22 C14 110.1(4) . . ?
C24 C22 C23 108.3(5) . . ?
C25 C22 C23 107.4(5) . . ?
C14 C22 C23 111.6(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C31 117.2(3) . . ?
O2 C26 C27 122.4(3) . . ?
C31 C26 C27 120.3(3) . . ?
C28 C27 C26 116.5(4) . . ?
C28 C27 C33 121.7(4) . . ?
C26 C27 C33 121.7(4) . . ?
C29 C28 C27 124.7(4) . . ?
C29 C28 H28 117.7 . . ?
C27 C28 H28 117.7 . . ?
C30 C29 C28 116.8(4) . . ?
C30 C29 C37 120.2(4) . . ?
C28 C29 C37 123.0(4) . . ?
C29 C30 C31 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 120.0(4) . . ?
C30 C31 C32 119.7(4) . . ?
C26 C31 C32 119.5(4) . . ?
N2 C32 C31 120.0(3) . . ?
N2 C32 H32A 107.3 . . ?
C31 C32 H32A 107.3 . . ?
N2 C32 H32B 107.3 . . ?
C31 C32 H32B 107.3 . . ?
H32A C32 H32B 106.9 . . ?
C35 C33 C34 108.9(5) . . ?
C35 C33 C36 107.5(4) . . ?
C34 C33 C36 106.9(4) . . ?
C35 C33 C27 109.5(4) . . ?
C34 C33 C27 111.8(4) . . ?
C36 C33 C27 111.9(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 C38 110.6(6) . . ?
C40 C37 C39 107.4(5) . . ?
C38 C37 C39 106.9(5) . . ?
C40 C37 C29 110.1(4) . . ?
C38 C37 C29 112.0(4) . . ?
C39 C37 C29 109.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C53 114.8(9) . . ?
C52 C47 C53 125.0(9) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         1.429
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.107


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

data_mo_b170302c_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1853276'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-08-28 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         ?
_chemical_formula_sum            'C107 H182 N6 O4 Si4 Yb2'
_chemical_formula_weight         2075.02

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   21.5295(6)
_cell_length_b                   12.1512(4)
_cell_length_c                   23.1374(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.7523(9)
_cell_angle_gamma                90
_cell_volume                     6040.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9067
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      31.42

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_F_000             2188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON 100'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            153045
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.434
_diffrn_reflns_theta_max         34.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20116
_reflns_number_gt                17177
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+5.6467P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20116
_refine_ls_number_parameters     602
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.011
_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 0.22907(2) 0.69544(2) 0.61945(2) 0.01600(3) Uani 1 1 d . . . . .
Si1 Si 0.13451(3) 0.56396(6) 0.70765(3) 0.02761(13) Uani 1 1 d . . . . .
Si2 Si 0.24932(3) 0.61581(6) 0.77070(3) 0.03159(15) Uani 1 1 d . . . . .
O1 O 0.31105(6) 0.75821(12) 0.64272(7) 0.0223(3) Uani 1 1 d . . . . .
O2 O 0.18371(6) 0.84230(12) 0.62325(7) 0.0208(3) Uani 1 1 d . . . . .
N1 N 0.19825(7) 0.71983(13) 0.50100(8) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.28976(7) 0.57156(14) 0.55914(8) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.36506(9) 0.75772(17) 0.62380(9) 0.0200(4) Uani 1 1 d . . . . .
N4 N 0.20463(8) 0.60744(15) 0.70347(8) 0.0243(4) Uani 1 1 d . . . . .
C5 C 0.12344(8) 1.00380(16) 0.60863(9) 0.0182(4) Uani 1 1 d . . . . .
C6 C 0.38477(9) 0.66241(18) 0.59524(10) 0.0221(4) Uani 1 1 d . . . . .
C7 C 0.17274(8) 0.92067(16) 0.52363(9) 0.0180(4) Uani 1 1 d . . . . .
C8 C 0.24153(7) 0.65847(16) 0.46468(9) 0.0193(4) Uani 1 1 d . . . . .
H8A H 0.221881 0.589368 0.450025 0.023 Uiso 1 1 calc DR U . . .
H8AB H 0.252139 0.703766 0.431149 0.023 Uiso 1 1 calc R U . . .
C5S C 0.500000 0.5208(3) 0.750000 0.0401(9) Uani 1 2 d S T P . .
C9 C 0.21631(9) 0.83963(16) 0.50167(9) 0.0189(4) Uani 1 1 d . . . . .
H9A H 0.256249 0.846642 0.525135 0.023 Uiso 1 1 calc R U . . .
H9AB H 0.224335 0.860888 0.461530 0.023 Uiso 1 1 calc R U . . .
C10 C 0.16025(8) 0.92070(16) 0.58646(9) 0.0179(4) Uani 1 1 d . . . . .
C11 C 0.13817(8) 0.70856(16) 0.47002(9) 0.0182(4) Uani 1 1 d D . . . .
H11 H 0.108615 0.754973 0.491039 0.022 Uiso 1 1 calc R U . . .
C12 C 0.14675(9) 0.99689(16) 0.48211(9) 0.0195(4) Uani 1 1 d . . . . .
H12 H 0.155897 0.993183 0.442541 0.023 Uiso 1 1 calc R U . . .
C13 C 0.40248(9) 0.84976(18) 0.63142(10) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.11190(10) 1.01118(18) 0.67792(10) 0.0231(4) Uani 1 1 d . . . . .
C15 C 0.34816(9) 0.56012(17) 0.59347(10) 0.0226(4) Uani 1 1 d . . . . .
H15A H 0.372897 0.500518 0.576988 0.027 Uiso 1 1 calc R U . . .
H15B H 0.339537 0.538789 0.633456 0.027 Uiso 1 1 calc R U . . .
C16 C 0.29660(9) 0.63468(17) 0.50113(9) 0.0198(4) Uani 1 1 d . . . . .
H16A H 0.317569 0.705496 0.510684 0.024 Uiso 1 1 calc R U . . .
H16B H 0.324977 0.591504 0.477915 0.024 Uiso 1 1 calc R U . . .
C17 C 0.09880(9) 1.07740(16) 0.56511(9) 0.0199(4) Uani 1 1 d . . . . .
H17 H 0.073240 1.134951 0.578004 0.024 Uiso 1 1 calc R U . . .
C18 C 0.26311(9) 0.45990(16) 0.54734(9) 0.0198(4) Uani 1 1 d . . . . .
H18 H 0.218862 0.472771 0.533037 0.024 Uiso 1 1 calc R U . . .
C19 C 0.10810(9) 1.07553(16) 0.50169(9) 0.0196(4) Uani 1 1 d . . . . .
C20 C 0.45607(10) 0.8430(2) 0.60563(12) 0.0304(5) Uani 1 1 d . . . . .
H20 H 0.483259 0.904631 0.608737 0.036 Uiso 1 1 calc R U . . .
C1S C 0.47854(17) 0.4617(3) 0.69919(16) 0.0586(9) Uani 1 1 d . . . . .
H1S H 0.464312 0.500792 0.665298 0.070 Uiso 1 1 calc R U . . .
C21 C 0.13195(9) 0.74843(19) 0.40251(10) 0.0237(4) Uani 1 1 d D . . . .
H21A H 0.149893 0.823077 0.399578 0.028 Uiso 1 1 calc R U . . .
H21B H 0.156119 0.698004 0.378971 0.028 Uiso 1 1 calc R U . . .
C22 C 0.11311(7) 0.58967(17) 0.47146(11) 0.0261(4) Uani 1 1 d D . . . .
H22A H 0.137265 0.541469 0.446719 0.031 Uiso 1 1 calc DR U . . .
H22B H 0.117035 0.560779 0.511544 0.031 Uiso 1 1 calc R U . . .
C23 C 0.25953(11) 0.39436(18) 0.60767(10) 0.0272(4) Uani 1 1 d . . . . .
H23A H 0.301975 0.378652 0.624738 0.033 Uiso 1 1 calc R U . . .
H23B H 0.237392 0.439125 0.635572 0.033 Uiso 1 1 calc R U . . .
C24 C 0.25979(11) 0.2817(2) 0.48710(12) 0.0330(5) Uani 1 1 d . . . . .
H24A H 0.284608 0.236844 0.461309 0.040 Uiso 1 1 calc R U . . .
H24B H 0.218298 0.294636 0.467249 0.040 Uiso 1 1 calc R U . . .
C25 C 0.43861(9) 0.6605(2) 0.57025(11) 0.0280(5) Uani 1 1 d . . . . .
H25 H 0.451099 0.596950 0.550118 0.034 Uiso 1 1 calc R U . . .
C26 C 0.07486(10) 1.15418(18) 0.45655(10) 0.0242(4) Uani 1 1 d . . . . .
C27 C 0.38538(10) 0.95077(19) 0.66855(12) 0.0315(5) Uani 1 1 d . . . . .
C28 C 0.22481(14) 0.2880(2) 0.59477(13) 0.0371(6) Uani 1 1 d . . . . .
H28A H 0.180912 0.305464 0.582863 0.045 Uiso 1 1 calc R U . . .
H28B H 0.225117 0.243742 0.630701 0.045 Uiso 1 1 calc R U . . .
C29 C 0.16887(11) 1.0332(2) 0.71597(11) 0.0339(5) Uani 1 1 d . . . . .
H29A H 0.199644 0.975297 0.710523 0.051 Uiso 1 1 calc R U . . .
H29B H 0.158229 1.034052 0.756511 0.051 Uiso 1 1 calc R U . . .
H29C H 0.186295 1.104672 0.705976 0.051 Uiso 1 1 calc R U . . .
C30 C 0.29171(9) 0.38941(18) 0.49979(11) 0.0268(4) Uani 1 1 d . . . . .
H30A H 0.290778 0.432968 0.463580 0.032 Uiso 1 1 calc R U . . .
H30B H 0.335891 0.374726 0.511866 0.032 Uiso 1 1 calc R U . . .
C2S C 0.4784(2) 0.3477(3) 0.69909(19) 0.0732(13) Uani 1 1 d . . . . .
H2S H 0.463981 0.308085 0.665425 0.088 Uiso 1 1 calc R U . . .
C31 C 0.08456(11) 0.9039(2) 0.70015(11) 0.0307(5) Uani 1 1 d . . . . .
H31A H 0.045719 0.886761 0.677463 0.046 Uiso 1 1 calc R U . . .
H31B H 0.076104 0.912378 0.741015 0.046 Uiso 1 1 calc R U . . .
H31C H 0.114380 0.843826 0.696178 0.046 Uiso 1 1 calc R U . . .
C32 C 0.47522(10) 0.7509(3) 0.57408(13) 0.0396(5) Uani 1 1 d . U . . .
C33 C 0.25248(14) 0.2179(2) 0.54665(14) 0.0397(6) Uani 1 1 d . . . . .
H33A H 0.225397 0.153011 0.538847 0.048 Uiso 1 1 calc R U . . .
H33B H 0.293903 0.190570 0.561237 0.048 Uiso 1 1 calc R U . . .
C34 C 0.32851(13) 1.0007(2) 0.64038(17) 0.0495(8) Uani 1 1 d . . . . .
H34A H 0.335728 1.018876 0.600108 0.074 Uiso 1 1 calc R U . . .
H34B H 0.318180 1.067830 0.661149 0.074 Uiso 1 1 calc R U . . .
H34C H 0.293938 0.948353 0.641228 0.074 Uiso 1 1 calc R U . . .
C35 C 0.00983(10) 1.1335(2) 0.45838(11) 0.0295(5) Uani 1 1 d . . . . .
H35A H -0.013477 1.185896 0.433115 0.035 Uiso 1 1 calc R U . . .
H35B H -0.002371 1.142089 0.498199 0.035 Uiso 1 1 calc R U . . .
H35C H 0.000646 1.058324 0.445083 0.035 Uiso 1 1 calc R U . . .
C36 C 0.06968(12) 1.1045(2) 0.69103(11) 0.0355(6) Uani 1 1 d . . . . .
H36A H 0.088678 1.174156 0.680184 0.053 Uiso 1 1 calc R U . . .
H36B H 0.063107 1.105141 0.732540 0.053 Uiso 1 1 calc R U . . .
H36C H 0.029602 1.095261 0.668942 0.053 Uiso 1 1 calc R U . . .
C37 C 0.09426(13) 0.6264(2) 0.77151(13) 0.0395(6) Uani 1 1 d . . . . .
H37A H 0.097204 0.706771 0.769996 0.059 Uiso 1 1 calc R U . . .
H37B H 0.114649 0.599742 0.807966 0.059 Uiso 1 1 calc R U . . .
H37C H 0.050364 0.604439 0.769193 0.059 Uiso 1 1 calc R U . . .
C38 C 0.37893(13) 0.9155(2) 0.73598(13) 0.0417(6) Uani 1 1 d . . . . .
H38A H 0.347519 0.857468 0.737852 0.063 Uiso 1 1 calc R U . . .
H38B H 0.366292 0.979643 0.758054 0.063 Uiso 1 1 calc R U . . .
H38C H 0.419094 0.888256 0.752501 0.063 Uiso 1 1 calc R U . . .
C39 C 0.06779(11) 0.7501(2) 0.37952(12) 0.0342(5) Uani 1 1 d D . . . .
H39A H 0.065770 0.771199 0.338112 0.041 Uiso 1 1 calc R U . . .
H39B H 0.043977 0.804874 0.400722 0.041 Uiso 1 1 calc R U . . .
C40 C 0.32678(12) 0.5826(3) 0.75954(13) 0.0415(6) Uani 1 1 d . . . . .
H40A H 0.338391 0.564162 0.721834 0.050 Uiso 1 1 calc R U . . .
H40B H 0.357191 0.583031 0.791204 0.050 Uiso 1 1 calc R U . . .
C3S C 0.500000 0.2911(4) 0.750000 0.0720(18) Uani 1 2 d S T P . .
H3S H 0.500000 0.212947 0.750000 0.086 Uiso 1 2 calc R U P . .
C41 C 0.08628(11) 1.2749(2) 0.47588(16) 0.0431(7) Uani 1 1 d . . . . .
H41A H 0.130216 1.284613 0.488759 0.065 Uiso 1 1 calc DR U . . .
H41B H 0.060232 1.292239 0.507853 0.065 Uiso 1 1 calc R U . . .
H41C H 0.075627 1.324351 0.443252 0.065 Uiso 1 1 calc R U . . .
C42 C 0.09149(15) 0.6018(3) 0.63348(13) 0.0570(10) Uani 1 1 d . . . . .
H42A H 0.048085 0.577398 0.633130 0.085 Uiso 1 1 calc R U . . .
H42B H 0.092731 0.681746 0.627943 0.085 Uiso 1 1 calc R U . . .
H42C H 0.112038 0.565395 0.602122 0.085 Uiso 1 1 calc R U . . .
C43 C 0.24685(14) 0.7574(3) 0.80450(13) 0.0461(7) Uani 1 1 d . . . . .
H43A H 0.257511 0.812831 0.776036 0.069 Uiso 1 1 calc R U . . .
H43B H 0.276847 0.760869 0.838181 0.069 Uiso 1 1 calc R U . . .
H43C H 0.204904 0.771731 0.816790 0.069 Uiso 1 1 calc R U . . .
C45 C 0.05005(10) 0.5914(2) 0.45083(13) 0.0372(6) Uani 1 1 d D . . . .
H45A H 0.026398 0.637912 0.476811 0.045 Uiso 1 1 calc R U . . .
H45B H 0.033065 0.515794 0.452158 0.045 Uiso 1 1 calc R U . . .
C46 C 0.03994(12) 0.6375(2) 0.38599(14) 0.0436(7) Uani 1 1 d D . . . .
H46A H 0.059126 0.585889 0.359232 0.052 Uiso 1 1 calc R U . . .
H46B H -0.005220 0.640788 0.374906 0.052 Uiso 1 1 calc R U . . .
C47 C 0.22962(16) 0.5157(3) 0.83259(15) 0.0601(10) Uani 1 1 d . . . . .
H47A H 0.230520 0.439684 0.818456 0.090 Uiso 1 1 calc R U . . .
H47B H 0.188035 0.532493 0.845061 0.090 Uiso 1 1 calc R U . . .
H47C H 0.260379 0.524393 0.865399 0.090 Uiso 1 1 calc R U . . .
C48 C 0.09077(14) 1.1379(3) 0.38953(12) 0.0472(8) Uani 1 1 d . . . . .
H48A H 0.065691 1.189134 0.365011 0.071 Uiso 1 1 calc R U . . .
H48B H 0.081178 1.062183 0.377449 0.071 Uiso 1 1 calc R U . . .
H48C H 0.135055 1.152653 0.385633 0.071 Uiso 1 1 calc R U . . .
C49 C 0.43214(14) 1.0412(2) 0.67007(18) 0.0540(9) Uani 1 1 d . . . . .
H49A H 0.437757 1.066465 0.630526 0.081 Uiso 1 1 calc R U . . .
H49B H 0.471920 1.014181 0.687596 0.081 Uiso 1 1 calc R U . . .
H49C H 0.417511 1.102556 0.693100 0.081 Uiso 1 1 calc R U . . .
C50 C 0.12649(15) 0.4114(2) 0.71538(16) 0.0499(8) Uani 1 1 d . . . . .
H50A H 0.139594 0.375068 0.680363 0.075 Uiso 1 1 calc R U . . .
H50B H 0.082940 0.392948 0.720830 0.075 Uiso 1 1 calc R U . . .
H50C H 0.152731 0.386155 0.748996 0.075 Uiso 1 1 calc R U . . .
C4S C 0.500000 0.6449(4) 0.750000 0.0508(11) Uani 1 2 d S T P . .
H4SA H 0.526742 0.671827 0.720353 0.076 Uiso 0.5 1 calc R U P . .
H4SB H 0.515799 0.671827 0.788103 0.076 Uiso 0.5 1 calc R U P . .
H4SC H 0.457459 0.671826 0.741543 0.076 Uiso 0.5 1 calc R U P . .
C53 C 0.53464(12) 0.7496(3) 0.54587(15) 0.0515(6) Uani 1 1 d D U . . .
C54 C 0.58107(18) 0.7497(5) 0.5944(2) 0.0556(9) Uani 0.657(4) 1 d D U P A 1
H54A H 0.622669 0.743219 0.579861 0.083 Uiso 0.657(4) 1 calc R U P A 1
H54B H 0.573633 0.687349 0.619888 0.083 Uiso 0.657(4) 1 calc R U P A 1
H54C H 0.578212 0.818569 0.616066 0.083 Uiso 0.657(4) 1 calc R U P A 1
C55 C 0.5395(2) 0.8528(5) 0.5026(2) 0.0600(9) Uani 0.657(4) 1 d D U P A 1
H55A H 0.580160 0.851951 0.485875 0.090 Uiso 0.657(4) 1 calc R U P A 1
H55B H 0.534892 0.921429 0.524178 0.090 Uiso 0.657(4) 1 calc R U P A 1
H55C H 0.506465 0.847777 0.471543 0.090 Uiso 0.657(4) 1 calc R U P A 1
C56 C 0.53353(11) 0.6562(5) 0.4980(3) 0.0611(9) Uani 0.657(4) 1 d D U P A 1
H56A H 0.499161 0.669946 0.468958 0.092 Uiso 0.657(4) 1 calc R U P A 1
H56B H 0.573016 0.656619 0.479148 0.092 Uiso 0.657(4) 1 calc DR U P A 1
H56C H 0.527731 0.584441 0.516127 0.092 Uiso 0.657(4) 1 calc R U P A 1
C54A C 0.5726(4) 0.6681(10) 0.5883(5) 0.0577(10) Uani 0.343(4) 1 d D U P A 2
H54D H 0.557629 0.592775 0.581559 0.087 Uiso 0.343(4) 1 calc R U P A 2
H54E H 0.566820 0.689082 0.628519 0.087 Uiso 0.343(4) 1 calc R U P A 2
H54F H 0.616937 0.672101 0.581182 0.087 Uiso 0.343(4) 1 calc R U P A 2
C55A C 0.5662(4) 0.8651(8) 0.5525(5) 0.0582(10) Uani 0.343(4) 1 d D U P A 2
H55D H 0.607167 0.862829 0.536500 0.087 Uiso 0.343(4) 1 calc R U P A 2
H55E H 0.571018 0.884819 0.593662 0.087 Uiso 0.343(4) 1 calc R U P A 2
H55F H 0.540106 0.920150 0.531647 0.087 Uiso 0.343(4) 1 calc R U P A 2
C56A C 0.5361(4) 0.7180(10) 0.4822(4) 0.0536(10) Uani 0.343(4) 1 d D U P A 2
H56D H 0.579060 0.721464 0.470638 0.080 Uiso 0.343(4) 1 calc R U P A 2
H56E H 0.520080 0.643081 0.476556 0.080 Uiso 0.343(4) 1 calc R U P A 2
H56F H 0.510187 0.769332 0.458534 0.080 Uiso 0.343(4) 1 calc R U P A 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 1.9653(14) . ?
Yb1 O2 2.0389(14) . ?
Yb1 N4 2.3095(19) . ?
Yb1 N2 2.4818(17) . ?
Yb1 N1 2.7930(17) . ?
Yb1 C42 3.209(3) . ?
Si1 N4 1.6084(18) . ?
Si1 C50 1.872(3) . ?
Si1 C37 1.917(3) . ?
Si1 C42 1.951(3) . ?
Si2 C40 1.751(3) . ?
Si2 N4 1.778(2) . ?
Si2 C43 1.892(3) . ?
Si2 C47 1.947(3) . ?
O1 C3 1.269(2) . ?
O2 C10 1.353(2) . ?
N1 C11 1.444(2) . ?
N1 C8 1.494(2) . ?
N1 C9 1.507(3) . ?
N2 C15 1.449(2) . ?
N2 C18 1.491(3) . ?
N2 C16 1.561(3) . ?
C3 C13 1.383(3) . ?
C3 C6 1.412(3) . ?
C5 C10 1.402(3) . ?
C5 C17 1.423(3) . ?
C5 C14 1.641(3) . ?
C6 C25 1.329(3) . ?
C6 C15 1.471(3) . ?
C7 C12 1.422(3) . ?
C7 C9 1.473(3) . ?
C7 C10 1.496(3) . ?
C8 C16 1.439(3) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C5S C1S 1.428(4) 2_656 ?
C5S C1S 1.428(4) . ?
C5S C4S 1.508(6) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C11 C22 1.543(3) . ?
C11 C21 1.632(3) . ?
C11 H11 1.0000 . ?
C12 C19 1.364(3) . ?
C12 H12 0.9500 . ?
C13 C20 1.336(3) . ?
C13 C27 1.556(3) . ?
C14 C29 1.487(3) . ?
C14 C36 1.497(3) . ?
C14 C31 1.533(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C19 1.494(3) . ?
C17 H17 0.9500 . ?
C18 C30 1.553(3) . ?
C18 C23 1.613(3) . ?
C18 H18 1.0000 . ?
C19 C26 1.555(3) . ?
C20 C32 1.412(4) . ?
C20 H20 0.9500 . ?
C1S C2S 1.386(5) . ?
C1S H1S 0.9500 . ?
C21 C39 1.448(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C45 1.410(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.513(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C30 1.498(3) . ?
C24 C33 1.598(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C32 1.352(4) . ?
C25 H25 0.9500 . ?
C26 C35 1.426(3) . ?
C26 C41 1.549(3) . ?
C26 C48 1.622(4) . ?
C27 C34 1.479(4) . ?
C27 C49 1.489(3) . ?
C27 C38 1.633(4) . ?
C28 C33 1.551(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C2S C3S 1.416(5) . ?
C2S H2S 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C53 1.474(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
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 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C46 1.505(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9500 . ?
C40 H40B 0.9500 . ?
C3S H3S 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.603(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S H4SA 0.9800 2_656 ?
C4S H4SB 0.9800 2_656 ?
C4S H4SC 0.9800(11) 2_656 ?
C53 C54 1.453(5) . ?
C53 C56A 1.524(9) . ?
C53 C55A 1.563(9) . ?
C53 C54A 1.584(9) . ?
C53 C56 1.585(6) . ?
C53 C55 1.612(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 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 Yb1 O2 94.17(6) . . ?
O1 Yb1 N4 101.48(7) . . ?
O2 Yb1 N4 103.45(6) . . ?
O1 Yb1 N2 83.86(6) . . ?
O2 Yb1 N2 145.74(6) . . ?
N4 Yb1 N2 110.48(6) . . ?
O1 Yb1 N1 112.28(6) . . ?
O2 Yb1 N1 82.29(5) . . ?
N4 Yb1 N1 145.34(6) . . ?
N2 Yb1 N1 67.21(5) . . ?
O1 Yb1 C42 158.14(7) . . ?
O2 Yb1 C42 81.83(9) . . ?
N4 Yb1 C42 59.20(7) . . ?
N2 Yb1 C42 111.43(8) . . ?
N1 Yb1 C42 88.58(6) . . ?
N4 Si1 C50 115.09(12) . . ?
N4 Si1 C37 112.94(12) . . ?
C50 Si1 C37 105.60(14) . . ?
N4 Si1 C42 105.25(12) . . ?
C50 Si1 C42 106.04(17) . . ?
C37 Si1 C42 111.84(16) . . ?
C40 Si2 N4 108.91(12) . . ?
C40 Si2 C43 108.86(14) . . ?
N4 Si2 C43 112.67(12) . . ?
C40 Si2 C47 102.70(15) . . ?
N4 Si2 C47 118.45(12) . . ?
C43 Si2 C47 104.53(17) . . ?
C3 O1 Yb1 136.91(15) . . ?
C10 O2 Yb1 138.51(13) . . ?
C11 N1 C8 104.17(15) . . ?
C11 N1 C9 108.61(15) . . ?
C8 N1 C9 108.53(14) . . ?
C11 N1 Yb1 128.66(12) . . ?
C8 N1 Yb1 112.46(11) . . ?
C9 N1 Yb1 92.74(11) . . ?
C15 N2 C18 108.83(15) . . ?
C15 N2 C16 113.03(16) . . ?
C18 N2 C16 110.26(16) . . ?
C15 N2 Yb1 102.70(12) . . ?
C18 N2 Yb1 116.38(12) . . ?
C16 N2 Yb1 105.55(11) . . ?
O1 C3 C13 119.44(19) . . ?
O1 C3 C6 118.38(18) . . ?
C13 C3 C6 122.18(18) . . ?
Si1 N4 Si2 115.00(11) . . ?
Si1 N4 Yb1 117.99(10) . . ?
Si2 N4 Yb1 124.75(9) . . ?
C10 C5 C17 112.78(18) . . ?
C10 C5 C14 121.51(17) . . ?
C17 C5 C14 125.72(17) . . ?
C25 C6 C3 121.0(2) . . ?
C25 C6 C15 117.0(2) . . ?
C3 C6 C15 121.95(19) . . ?
C12 C7 C9 115.69(18) . . ?
C12 C7 C10 124.65(17) . . ?
C9 C7 C10 119.63(17) . . ?
C16 C8 N1 106.91(17) . . ?
C16 C8 H8A 110.3 . . ?
N1 C8 H8A 110.3 . . ?
C16 C8 H8AB 110.3 . . ?
N1 C8 H8AB 110.3 . . ?
H8A C8 H8AB 108.6 . . ?
C1S C5S C1S 119.6(4) 2_656 . ?
C1S C5S C4S 120.2(2) 2_656 . ?
C1S C5S C4S 120.2(2) . . ?
C7 C9 N1 118.66(16) . . ?
C7 C9 H9A 107.6 . . ?
N1 C9 H9A 107.6 . . ?
C7 C9 H9AB 107.6 . . ?
N1 C9 H9AB 107.6 . . ?
H9A C9 H9AB 107.1 . . ?
O2 C10 C5 118.26(18) . . ?
O2 C10 C7 121.87(16) . . ?
C5 C10 C7 119.87(17) . . ?
N1 C11 C22 112.41(16) . . ?
N1 C11 C21 117.50(16) . . ?
C22 C11 C21 106.95(17) . . ?
N1 C11 H11 106.4 . . ?
C22 C11 H11 106.4 . . ?
C21 C11 H11 106.4 . . ?
C19 C12 C7 116.97(19) . . ?
C19 C12 H12 121.5 . . ?
C7 C12 H12 121.5 . . ?
C20 C13 C3 114.0(2) . . ?
C20 C13 C27 122.5(2) . . ?
C3 C13 C27 123.46(19) . . ?
C29 C14 C36 103.4(2) . . ?
C29 C14 C31 105.9(2) . . ?
C36 C14 C31 109.0(2) . . ?
C29 C14 C5 114.63(18) . . ?
C36 C14 C5 111.86(18) . . ?
C31 C14 C5 111.55(17) . . ?
N2 C15 C6 112.22(17) . . ?
N2 C15 H15A 109.2 . . ?
C6 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C6 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C8 C16 N2 118.84(16) . . ?
C8 C16 H16A 107.6 . . ?
N2 C16 H16A 107.6 . . ?
C8 C16 H16B 107.6 . . ?
N2 C16 H16B 107.6 . . ?
H16A C16 H16B 107.0 . . ?
C5 C17 C19 128.16(17) . . ?
C5 C17 H17 115.9 . . ?
C19 C17 H17 115.9 . . ?
N2 C18 C30 117.76(17) . . ?
N2 C18 C23 109.28(16) . . ?
C30 C18 C23 112.60(17) . . ?
N2 C18 H18 105.4 . . ?
C30 C18 H18 105.4 . . ?
C23 C18 H18 105.4 . . ?
C12 C19 C17 117.43(18) . . ?
C12 C19 C26 118.13(19) . . ?
C17 C19 C26 124.40(17) . . ?
C13 C20 C32 124.7(2) . . ?
C13 C20 H20 117.6 . . ?
C32 C20 H20 117.6 . . ?
C2S C1S C5S 120.3(3) . . ?
C2S C1S H1S 119.8 . . ?
C5S C1S H1S 119.8 . . ?
C39 C21 C11 111.86(19) . . ?
C39 C21 H21A 109.2 . . ?
C11 C21 H21A 109.2 . . ?
C39 C21 H21B 109.2 . . ?
C11 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C45 C22 C11 108.00(19) . . ?
C45 C22 H22A 110.1 . . ?
C11 C22 H22A 110.1 . . ?
C45 C22 H22B 110.1 . . ?
C11 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C28 C23 C18 107.56(19) . . ?
C28 C23 H23A 110.2 . . ?
C18 C23 H23A 110.2 . . ?
C28 C23 H23B 110.2 . . ?
C18 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C30 C24 C33 108.9(2) . . ?
C30 C24 H24A 109.9 . . ?
C33 C24 H24A 109.9 . . ?
C30 C24 H24B 109.9 . . ?
C33 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C6 C25 C32 118.6(2) . . ?
C6 C25 H25 120.7 . . ?
C32 C25 H25 120.7 . . ?
C35 C26 C41 107.22(19) . . ?
C35 C26 C19 106.34(18) . . ?
C41 C26 C19 109.3(2) . . ?
C35 C26 C48 106.0(2) . . ?
C41 C26 C48 110.6(2) . . ?
C19 C26 C48 116.78(18) . . ?
C34 C27 C49 104.3(2) . . ?
C34 C27 C13 107.4(2) . . ?
C49 C27 C13 114.3(2) . . ?
C34 C27 C38 114.1(2) . . ?
C49 C27 C38 105.7(2) . . ?
C13 C27 C38 111.0(2) . . ?
C23 C28 C33 113.8(2) . . ?
C23 C28 H28A 108.8 . . ?
C33 C28 H28A 108.8 . . ?
C23 C28 H28B 108.8 . . ?
C33 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C14 C29 H29A 109.5 . . ?
C14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 C18 115.00(19) . . ?
C24 C30 H30A 108.5 . . ?
C18 C30 H30A 108.5 . . ?
C24 C30 H30B 108.5 . . ?
C18 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C1S C2S C3S 118.9(4) . . ?
C1S C2S H2S 120.6 . . ?
C3S C2S H2S 120.6 . . ?
C14 C31 H31A 109.5 . . ?
C14 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C14 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C20 119.3(2) . . ?
C25 C32 C53 118.8(3) . . ?
C20 C32 C53 121.9(3) . . ?
C28 C33 C24 114.6(2) . . ?
C28 C33 H33A 108.6 . . ?
C24 C33 H33A 108.6 . . ?
C28 C33 H33B 108.6 . . ?
C24 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C36 H36A 109.5 . . ?
C14 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C14 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C38 H38A 109.5 . . ?
C27 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C27 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C39 C46 109.1(2) . . ?
C21 C39 H39A 109.9 . . ?
C46 C39 H39A 109.9 . . ?
C21 C39 H39B 109.9 . . ?
C46 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
Si2 C40 H40A 120.0 . . ?
Si2 C40 H40B 120.0 . . ?
H40A C40 H40B 120.0 . . ?
C2S C3S C2S 121.9(5) . 2_656 ?
C2S C3S H3S 119.0 . . ?
C2S C3S H3S 119.0 2_656 . ?
C26 C41 H41A 109.5 . . ?
C26 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C26 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 Yb1 77.55(9) . . ?
Si1 C42 H42A 109.5 . . ?
Yb1 C42 H42A 172.9 . . ?
Si1 C42 H42B 109.5 . . ?
Yb1 C42 H42B 66.6 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
Yb1 C42 H42C 67.7 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C22 C45 C46 113.0(2) . . ?
C22 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
C22 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C39 C46 C45 112.3(2) . . ?
C39 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C39 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C26 C48 H48A 109.5 . . ?
C26 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C26 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C27 C49 H49A 109.5 . . ?
C27 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C27 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C5S C4S H4SA 109.5 . . ?
C5S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C5S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S C4S H4SA 109.473(6) . 2_656 ?
H4SA C4S H4SA 141.1 . 2_656 ?
H4SB C4S H4SA 56.3 . 2_656 ?
H4SC C4S H4SA 56.2 . 2_656 ?
C5S C4S H4SB 109.474(17) . 2_656 ?
H4SA C4S H4SB 56.2 . 2_656 ?
H4SB C4S H4SB 141.1 . 2_656 ?
H4SC C4S H4SB 56.3 . 2_656 ?
H4SA C4S H4SB 109.5 2_656 2_656 ?
C5S C4S H4SC 109.47(2) . 2_656 ?
H4SA C4S H4SC 56.2 . 2_656 ?
H4SB C4S H4SC 56.3 . 2_656 ?
H4SC C4S H4SC 141.1 . 2_656 ?
H4SA C4S H4SC 109.5 2_656 2_656 ?
H4SB C4S H4SC 109.5 2_656 2_656 ?
C54 C53 C32 103.4(3) . . ?
C32 C53 C56A 120.3(4) . . ?
C32 C53 C55A 109.3(4) . . ?
C56A C53 C55A 106.5(6) . . ?
C32 C53 C54A 99.2(4) . . ?
C56A C53 C54A 113.6(6) . . ?
C55A C53 C54A 107.3(6) . . ?
C54 C53 C56 121.3(3) . . ?
C32 C53 C56 110.1(3) . . ?
C54 C53 C55 114.1(4) . . ?
C32 C53 C55 111.1(3) . . ?
C56 C53 C55 97.0(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53 C55A H55D 109.5 . . ?
C53 C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C53 C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53 C56A H56D 109.5 . . ?
C53 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C53 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?

_refine_diff_density_max         1.251
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.087



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_B180617D_0m
_database_code_depnum_ccdc_archive 'CCDC 1852791'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H60 N2 O2'
_chemical_formula_weight         648.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/c'
_space_group_name_Hall           '-I 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+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.5259(12)
_cell_length_b                   9.7850(9)
_cell_length_c                   29.268(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.506(5)
_cell_angle_gamma                90
_cell_volume                     3855.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.61

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   0.5949
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71070
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4378
_reflns_number_gt                3010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4378
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1694
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.12566(8) -0.06029(12) 0.22579(3) 0.0346(3) Uani 1 1 d . . . . .
H1 H 0.1638 -0.0283 0.2465 0.052 Uiso 1 1 d R U . . .
N1 N 0.29817(9) 0.07134(12) 0.26137(4) 0.0258(3) Uani 1 1 d . . . . .
C23 C 0.32590(12) -0.08635(16) 0.32610(6) 0.0337(4) Uani 1 1 d . . . . .
H23 H 0.3104 -0.1590 0.3062 0.040 Uiso 1 1 calc R U . . .
C24 C 0.34723(13) -0.11158(18) 0.37227(6) 0.0389(4) Uani 1 1 d . . . . .
H24 H 0.3453 -0.2008 0.3831 0.047 Uiso 1 1 calc R U . . .
C25 C 0.37138(13) -0.00637(19) 0.40259(6) 0.0394(4) Uani 1 1 d . . . . .
H25 H 0.3872 -0.0239 0.4337 0.047 Uiso 1 1 calc R U . . .
C26 C 0.37162(13) 0.12485(19) 0.38600(6) 0.0394(4) Uani 1 1 d . . . . .
H26 H 0.3869 0.1969 0.4062 0.047 Uiso 1 1 calc R U . . .
C27 C 0.34950(12) 0.15127(16) 0.33987(5) 0.0331(4) Uani 1 1 d . . . . .
H27 H 0.3496 0.2411 0.3295 0.040 Uiso 1 1 calc R U . . .
C28 C 0.32706(10) 0.04592(15) 0.30861(5) 0.0243(4) Uani 1 1 d . . . . .
C29 C 0.29774(11) 0.21347(15) 0.24553(5) 0.0273(4) Uani 1 1 d . . . . .
H29A H 0.3539 0.2614 0.2612 0.033 Uiso 1 1 d R U . . .
H29B H 0.3050 0.2152 0.2129 0.033 Uiso 1 1 d R U . . .
C30 C 0.33343(12) -0.02495(16) 0.22733(5) 0.0298(4) Uani 1 1 d . . . . .
H30A H 0.3352 -0.1169 0.2398 0.036 Uiso 1 1 calc R U . . .
H30B H 0.4003 -0.0004 0.2211 0.036 Uiso 1 1 calc R U . . .
C31 C 0.26553(11) -0.02135(15) 0.18310(5) 0.0251(4) Uani 1 1 d . . . . .
C32 C 0.16289(11) -0.03772(15) 0.18441(5) 0.0252(4) Uani 1 1 d . . . . .
C33 C 0.09771(11) -0.03090(15) 0.14435(5) 0.0248(4) Uani 1 1 d . . . . .
C34 C -0.01574(11) -0.04097(17) 0.14543(5) 0.0310(4) Uani 1 1 d . . . . .
C35 C -0.04491(12) -0.17477(18) 0.16781(6) 0.0406(4) Uani 1 1 d . . . . .
H35A H -0.0172 -0.1767 0.1993 0.061 Uiso 1 1 calc R U . . .
H35B H -0.0199 -0.2507 0.1517 0.061 Uiso 1 1 calc R U . . .
H35C H -0.1160 -0.1807 0.1666 0.061 Uiso 1 1 calc R U . . .
C36 C -0.05216(12) 0.08063(19) 0.17245(6) 0.0405(4) Uani 1 1 d . . . . .
H36A H -0.0338 0.1644 0.1585 0.061 Uiso 1 1 calc R U . . .
H36B H -0.0224 0.0770 0.2035 0.061 Uiso 1 1 calc R U . . .
H36C H -0.1231 0.0764 0.1722 0.061 Uiso 1 1 calc R U . . .
C37 C -0.06982(12) -0.0352(2) 0.09713(6) 0.0456(5) Uani 1 1 d . . . . .
H37A H -0.0480 -0.1095 0.0792 0.068 Uiso 1 1 calc R U . . .
H37B H -0.0553 0.0499 0.0829 0.068 Uiso 1 1 calc R U . . .
H37C H -0.1401 -0.0425 0.0990 0.068 Uiso 1 1 calc R U . . .
C38 C 0.14054(11) -0.01153(15) 0.10348(5) 0.0259(4) Uani 1 1 d . . . . .
H38 H 0.0986 -0.0086 0.0764 0.031 Uiso 1 1 calc R U . . .
C39 C 0.24186(11) 0.00373(15) 0.10043(5) 0.0260(4) Uani 1 1 d . . . . .
C40 C 0.28596(12) 0.02333(17) 0.05458(5) 0.0332(4) Uani 1 1 d . . . . .
C41 C 0.20646(15) 0.0316(3) 0.01407(6) 0.0568(6) Uani 1 1 d . . . . .
H41A H 0.1700 -0.0526 0.0115 0.085 Uiso 1 1 calc R U . . .
H41B H 0.2374 0.0471 -0.0136 0.085 Uiso 1 1 calc R U . . .
H41C H 0.1619 0.1055 0.0188 0.085 Uiso 1 1 calc R U . . .
C42 C 0.35470(16) -0.0972(2) 0.04706(7) 0.0555(6) Uani 1 1 d . . . . .
H42A H 0.3847 -0.0842 0.0189 0.083 Uiso 1 1 calc R U . . .
H42B H 0.3169 -0.1804 0.0453 0.083 Uiso 1 1 calc R U . . .
H42C H 0.4056 -0.1026 0.0722 0.083 Uiso 1 1 calc R U . . .
C43 C 0.34621(16) 0.1559(2) 0.05588(7) 0.0553(5) Uani 1 1 d . . . . .
H43A H 0.3033 0.2320 0.0602 0.083 Uiso 1 1 calc R U . . .
H43B H 0.3753 0.1667 0.0274 0.083 Uiso 1 1 calc R U . . .
H43C H 0.3978 0.1523 0.0808 0.083 Uiso 1 1 calc R U . . .
C44 C 0.30318(11) -0.00060(16) 0.14138(5) 0.0266(4) Uani 1 1 d . . . . .
H44 H 0.3713 0.0108 0.1407 0.032 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
O1 C32 1.3735(17) . ?
O1 H1 0.8200 . ?
N1 C28 1.4223(18) . ?
N1 C29 1.4658(19) . ?
N1 C30 1.483(2) . ?
C23 C24 1.377(2) . ?
C23 C28 1.392(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(2) . ?
C27 H27 0.9300 . ?
C29 C29 1.521(3) 7 ?
C29 H29A 0.9699 . ?
C29 H29B 0.9701 . ?
C30 C31 1.514(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C44 1.382(2) . ?
C31 C32 1.402(2) . ?
C32 C33 1.399(2) . ?
C33 C38 1.391(2) . ?
C33 C34 1.541(2) . ?
C34 C35 1.533(2) . ?
C34 C37 1.529(2) . ?
C34 C36 1.536(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.390(2) . ?
C38 H38 0.9300 . ?
C39 C44 1.391(2) . ?
C39 C40 1.532(2) . ?
C40 C41 1.525(2) . ?
C40 C42 1.531(3) . ?
C40 C43 1.531(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9300 . ?

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
C32 O1 H1 109.5 . . ?
C28 N1 C29 117.76(12) . . ?
C28 N1 C30 117.77(11) . . ?
C29 N1 C30 112.47(12) . . ?
C24 C23 C28 121.25(15) . . ?
C24 C23 H23 119.4 . . ?
C28 C23 H23 119.4 . . ?
C25 C24 C23 120.84(16) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 118.64(15) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 120.93(16) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 121.17(15) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 117.14(14) . . ?
C23 C28 N1 120.54(13) . . ?
C27 C28 N1 122.11(13) . . ?
N1 C29 C29 111.67(16) . 7 ?
N1 C29 H29A 109.3 . . ?
C29 C29 H29A 109.3 7 . ?
N1 C29 H29B 109.3 . . ?
C29 C29 H29B 109.2 7 . ?
H29A C29 H29B 107.9 . . ?
N1 C30 C31 110.60(12) . . ?
N1 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C44 C31 C32 119.39(13) . . ?
C44 C31 C30 120.93(14) . . ?
C32 C31 C30 119.67(13) . . ?
O1 C32 C31 119.36(13) . . ?
O1 C32 C33 119.46(13) . . ?
C31 C32 C33 121.17(13) . . ?
C38 C33 C32 116.50(13) . . ?
C38 C33 C34 121.60(13) . . ?
C32 C33 C34 121.89(13) . . ?
C35 C34 C37 107.87(14) . . ?
C35 C34 C36 109.47(14) . . ?
C37 C34 C36 107.39(14) . . ?
C35 C34 C33 111.17(13) . . ?
C37 C34 C33 111.57(13) . . ?
C36 C34 C33 109.28(12) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C33 124.35(13) . . ?
C39 C38 H38 117.8 . . ?
C33 C38 H38 117.8 . . ?
C38 C39 C44 116.84(14) . . ?
C38 C39 C40 122.60(13) . . ?
C44 C39 C40 120.55(14) . . ?
C41 C40 C42 108.78(16) . . ?
C41 C40 C43 107.96(15) . . ?
C42 C40 C43 109.11(16) . . ?
C41 C40 C39 112.52(14) . . ?
C42 C40 C39 108.81(14) . . ?
C43 C40 C39 109.61(14) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C44 C39 121.72(14) . . ?
C31 C44 H44 119.1 . . ?
C39 C44 H44 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C24 C23 C28 C27 -0.8(2) . . . . ?
C24 C23 C28 N1 -175.61(14) . . . . ?
C26 C27 C28 C23 1.3(2) . . . . ?
C26 C27 C28 N1 176.10(14) . . . . ?
C29 N1 C28 C23 177.89(13) . . . . ?
C30 N1 C28 C23 -42.17(19) . . . . ?
C29 N1 C28 C27 3.3(2) . . . . ?
C30 N1 C28 C27 143.23(15) . . . . ?
C28 N1 C29 C29 -83.12(18) . . . 7 ?
C30 N1 C29 C29 134.92(15) . . . 7 ?
C28 N1 C30 C31 156.39(12) . . . . ?
C29 N1 C30 C31 -61.66(16) . . . . ?
N1 C30 C31 C44 127.49(15) . . . . ?
N1 C30 C31 C32 -51.77(18) . . . . ?
C44 C31 C32 O1 179.07(13) . . . . ?
C30 C31 C32 O1 -1.7(2) . . . . ?
C44 C31 C32 C33 -1.2(2) . . . . ?
C30 C31 C32 C33 178.09(13) . . . . ?
O1 C32 C33 C38 -178.30(13) . . . . ?
C31 C32 C33 C38 2.0(2) . . . . ?
O1 C32 C33 C34 3.1(2) . . . . ?
C31 C32 C33 C34 -176.68(13) . . . . ?
C38 C33 C34 C35 123.67(16) . . . . ?
C32 C33 C34 C35 -57.76(19) . . . . ?
C38 C33 C34 C37 3.2(2) . . . . ?
C32 C33 C34 C37 -178.22(14) . . . . ?
C38 C33 C34 C36 -115.39(16) . . . . ?
C32 C33 C34 C36 63.18(19) . . . . ?
C32 C33 C38 C39 -1.3(2) . . . . ?
C34 C33 C38 C39 177.35(14) . . . . ?
C33 C38 C39 C44 -0.2(2) . . . . ?
C33 C38 C39 C40 179.32(14) . . . . ?
C38 C39 C40 C41 3.1(2) . . . . ?
C44 C39 C40 C41 -177.45(15) . . . . ?
C38 C39 C40 C42 -117.56(17) . . . . ?
C44 C39 C40 C42 61.92(19) . . . . ?
C38 C39 C40 C43 123.20(17) . . . . ?
C44 C39 C40 C43 -57.32(19) . . . . ?
C32 C31 C44 C39 -0.4(2) . . . . ?
C30 C31 C44 C39 -179.65(13) . . . . ?
C38 C39 C44 C31 1.0(2) . . . . ?
C40 C39 C44 C31 -178.47(14) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.056

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

data_g180520b
_database_code_depnum_ccdc_archive 'CCDC 1852792'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H72 N2 O2'
_chemical_formula_weight         661.03

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

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

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

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

_cell_length_a                   9.6188(6)
_cell_length_b                   9.9837(7)
_cell_length_c                   12.2473(9)
_cell_angle_alpha                101.903(6)
_cell_angle_beta                 98.362(6)
_cell_angle_gamma                113.312(6)
_cell_volume                     1022.59(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2438
_cell_measurement_theta_min      5.0380
_cell_measurement_theta_max      73.1150

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             366
_exptl_transmission_factor_min   0.5388
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.485
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6688
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.812
_diffrn_reflns_theta_max         73.459
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3974
_reflns_number_gt                2952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1360P)²+0.1492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3974
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2220
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8124(2) 0.61610(16) 0.38637(14) 0.0517(4) Uani 1 1 d . . . . .
H1 H 0.7902 0.6430 0.4467 0.078 Uiso 1 1 calc R U . . .
N1 N 0.71330(18) 0.59011(18) 0.58186(13) 0.0387(4) Uani 1 1 d . . . . .
C22 C 0.5435(2) 0.4923(2) 0.55349(16) 0.0396(4) Uani 1 1 d . . . . .
H22A H 0.5028 0.5197 0.6182 0.048 Uiso 1 1 calc R U . . .
H22B H 0.5251 0.3869 0.5411 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7893(2) 0.4678(2) 0.36661(18) 0.0398(4) Uani 1 1 d . . . . .
C10 C 0.7785(2) 0.3830(2) 0.25607(17) 0.0410(5) Uani 1 1 d . . . . .
C15 C 0.7519(2) 0.2321(2) 0.24230(17) 0.0433(5) Uani 1 1 d . . . . .
H15 H 0.7436 0.1737 0.1697 0.052 Uiso 1 1 calc R U . . .
C1 C 0.7741(2) 0.7172(2) 0.69010(17) 0.0423(5) Uani 1 1 d . . . . .
H1A H 0.8871 0.7718 0.6998 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7777(2) 0.4034(2) 0.45826(17) 0.0409(5) Uani 1 1 d . . . . .
C16 C 0.7368(3) 0.1633(2) 0.33104(19) 0.0444(5) Uani 1 1 d . . . . .
C21 C 0.7508(3) 0.2530(2) 0.43896(18) 0.0447(5) Uani 1 1 d . . . . .
H21 H 0.7417 0.2105 0.4999 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8034(2) 0.5005(3) 0.57861(17) 0.0444(5) Uani 1 1 d . . . . .
H7A H 0.7738 0.4350 0.6280 0.053 Uiso 1 1 calc R U . . .
H7B H 0.9139 0.5693 0.6090 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7943(3) 0.4533(2) 0.15473(19) 0.0488(5) Uani 1 1 d . . . . .
C17 C 0.7065(3) -0.0037(3) 0.3135(2) 0.0591(6) Uani 1 1 d . . . . .
C6 C 0.7525(3) 0.6680(3) 0.79922(19) 0.0550(6) Uani 1 1 d . . . . .
H6A H 0.6420 0.6087 0.7918 0.066 Uiso 1 1 calc R U . . .
H6B H 0.8044 0.6035 0.8078 0.066 Uiso 1 1 calc R U . . .
C2 C 0.7078(3) 0.8304(3) 0.6793(2) 0.0553(6) Uani 1 1 d . . . . .
H2A H 0.5953 0.7807 0.6679 0.066 Uiso 1 1 calc R U . . .
H2B H 0.7294 0.8651 0.6125 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6564(3) 0.4912(3) 0.1254(2) 0.0641(7) Uani 1 1 d . . . . .
H14A H 0.6672 0.5376 0.0639 0.096 Uiso 1 1 calc R U . . .
H14B H 0.6554 0.5605 0.1922 0.096 Uiso 1 1 calc R U . . .
H14C H 0.5603 0.3993 0.1017 0.096 Uiso 1 1 calc R U . . .
C3 C 0.7800(4) 0.9676(3) 0.7875(3) 0.0690(7) Uani 1 1 d . . . . .
H3A H 0.8915 1.0221 0.7956 0.083 Uiso 1 1 calc R U . . .
H3B H 0.7336 1.0367 0.7798 0.083 Uiso 1 1 calc R U . . .
C13 C 0.7901(4) 0.3422(4) 0.0457(2) 0.0741(8) Uani 1 1 d . . . . .
H13A H 0.6938 0.2507 0.0240 0.111 Uiso 1 1 calc R U . . .
H13B H 0.8766 0.3177 0.0607 0.111 Uiso 1 1 calc R U . . .
H13C H 0.7972 0.3886 -0.0158 0.111 Uiso 1 1 calc R U . . .
C12 C 0.9485(3) 0.5977(3) 0.1859(3) 0.0676(7) Uani 1 1 d . . . . .
H12A H 0.9546 0.6414 0.1229 0.101 Uiso 1 1 calc R U . . .
H12B H 1.0345 0.5725 0.2011 0.101 Uiso 1 1 calc R U . . .
H12C H 0.9532 0.6699 0.2534 0.101 Uiso 1 1 calc R U . . .
C5 C 0.8197(4) 0.8057(3) 0.9067(2) 0.0712(8) Uani 1 1 d . . . . .
H5A H 0.7967 0.7709 0.9732 0.085 Uiso 1 1 calc R U . . .
H5B H 0.9325 0.8570 0.9199 0.085 Uiso 1 1 calc R U . . .
C4 C 0.7528(4) 0.9167(3) 0.8945(2) 0.0717(8) Uani 1 1 d . . . . .
H4A H 0.8020 1.0047 0.9623 0.086 Uiso 1 1 calc R U . . .
H4B H 0.6415 0.8688 0.8891 0.086 Uiso 1 1 calc R U . . .
C19 C 0.8434(5) -0.0075(4) 0.3941(4) 0.0931(11) Uani 1 1 d . . . . .
H19A H 0.8512 0.0408 0.4726 0.140 Uiso 1 1 calc R U . . .
H19B H 0.9392 0.0457 0.3743 0.140 Uiso 1 1 calc R U . . .
H19C H 0.8248 -0.1114 0.3856 0.140 Uiso 1 1 calc R U . . .
C20 C 0.5591(5) -0.0896(4) 0.3476(5) 0.1044(13) Uani 1 1 d . . . . .
H20A H 0.4705 -0.0963 0.2952 0.157 Uiso 1 1 calc R U . . .
H20B H 0.5655 -0.0369 0.4245 0.157 Uiso 1 1 calc R U . . .
H20C H 0.5477 -0.1904 0.3447 0.157 Uiso 1 1 calc R U . . .
C18 C 0.7011(8) -0.0800(4) 0.1919(4) 0.141(2) Uani 1 1 d . . . . .
H18A H 0.7037 -0.1759 0.1885 0.211 Uiso 1 1 calc R U . . .
H18B H 0.7896 -0.0157 0.1695 0.211 Uiso 1 1 calc R U . . .
H18C H 0.6064 -0.0969 0.1405 0.211 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
O1 C9 1.370(2) . ?
O1 H1 0.8200 . ?
N1 C7 1.471(2) . ?
N1 C22 1.475(3) . ?
N1 C1 1.484(2) . ?
C22 C22 1.518(4) 2_666 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C9 C8 1.401(3) . ?
C9 C10 1.406(3) . ?
C10 C15 1.394(3) . ?
C10 C11 1.545(3) . ?
C15 C16 1.396(3) . ?
C15 H15 0.9300 . ?
C1 C2 1.520(3) . ?
C1 C6 1.530(3) . ?
C1 H1A 0.9800 . ?
C8 C21 1.380(3) . ?
C8 C7 1.513(3) . ?
C16 C21 1.390(3) . ?
C16 C17 1.536(3) . ?
C21 H21 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C11 C12 1.530(4) . ?
C11 C14 1.531(3) . ?
C11 C13 1.534(3) . ?
C17 C18 1.509(4) . ?
C17 C20 1.509(4) . ?
C17 C19 1.545(5) . ?
C6 C5 1.531(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 C3 1.532(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C3 C4 1.521(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 C4 1.506(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 H1 109.5 . . ?
C7 N1 C22 111.93(16) . . ?
C7 N1 C1 112.02(15) . . ?
C22 N1 C1 114.46(14) . . ?
N1 C22 C22 112.1(2) . 2_666 ?
N1 C22 H22A 109.2 . . ?
C22 C22 H22A 109.2 2_666 . ?
N1 C22 H22B 109.2 . . ?
C22 C22 H22B 109.2 2_666 . ?
H22A C22 H22B 107.9 . . ?
O1 C9 C8 118.87(18) . . ?
O1 C9 C10 120.08(18) . . ?
C8 C9 C10 121.05(17) . . ?
C15 C10 C9 116.66(18) . . ?
C15 C10 C11 121.66(18) . . ?
C9 C10 C11 121.68(17) . . ?
C16 C15 C10 123.86(18) . . ?
C16 C15 H15 118.1 . . ?
C10 C15 H15 118.1 . . ?
N1 C1 C2 110.89(17) . . ?
N1 C1 C6 114.88(17) . . ?
C2 C1 C6 111.11(18) . . ?
N1 C1 H1A 106.5 . . ?
C2 C1 H1A 106.5 . . ?
C6 C1 H1A 106.5 . . ?
C21 C8 C9 119.48(18) . . ?
C21 C8 C7 120.32(18) . . ?
C9 C8 C7 120.12(18) . . ?
C21 C16 C15 117.03(18) . . ?
C21 C16 C17 120.10(19) . . ?
C15 C16 C17 122.86(19) . . ?
C8 C21 C16 121.89(19) . . ?
C8 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
N1 C7 C8 112.78(16) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C12 C11 C14 109.9(2) . . ?
C12 C11 C13 107.9(2) . . ?
C14 C11 C13 107.3(2) . . ?
C12 C11 C10 110.7(2) . . ?
C14 C11 C10 109.11(17) . . ?
C13 C11 C10 111.85(18) . . ?
C18 C17 C20 111.7(4) . . ?
C18 C17 C16 112.1(2) . . ?
C20 C17 C16 110.2(2) . . ?
C18 C17 C19 106.9(3) . . ?
C20 C17 C19 107.3(3) . . ?
C16 C17 C19 108.5(2) . . ?
C5 C6 C1 111.4(2) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C1 C2 C3 110.9(2) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
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 . . ?
C4 C3 C2 110.8(2) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
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 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 . . ?
C4 C5 C6 111.8(2) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C4 C3 110.6(2) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1852604'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H76 N3 O2 Si2 Y'
_chemical_formula_weight         896.22

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                   15.3478(4)
_cell_length_b                   16.3591(5)
_cell_length_c                   20.5634(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.045(3)
_cell_angle_gamma                90
_cell_volume                     5150.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6514
_cell_measurement_theta_min      3.1970
_cell_measurement_theta_max      27.3010

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   0.6421
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    1.217
_shelx_estimated_absorpt_T_min   0.462
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41842
_diffrn_reflns_av_unetI/netI     0.1445
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         30.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13814
_reflns_number_gt                7665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13814
_refine_ls_number_parameters     541
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.35432(2) 0.82224(2) 0.38349(2) 0.02614(9) Uani 1 1 d . . . . .
Si1 Si 0.19569(6) 0.97419(7) 0.35655(5) 0.0439(3) Uani 1 1 d . . . . .
Si2 Si 0.29683(7) 0.97091(7) 0.48560(5) 0.0500(3) Uani 1 1 d . . . . .
O1 O 0.47573(11) 0.79596(13) 0.43397(9) 0.0297(5) Uani 1 1 d . . . . .
O2 O 0.29098(11) 0.72202(13) 0.42330(9) 0.0309(5) Uani 1 1 d . . . . .
N1 N 0.46760(13) 0.86195(16) 0.30135(11) 0.0252(6) Uani 1 1 d . . . . .
N2 N 0.32390(13) 0.73223(16) 0.28334(11) 0.0269(6) Uani 1 1 d . . . . .
N3 N 0.27610(14) 0.93177(16) 0.40887(12) 0.0343(6) Uani 1 1 d . . . . .
C1 C 0.55656(17) 0.7691(2) 0.42341(13) 0.0273(7) Uani 1 1 d . . . . .
C2 C 0.59876(17) 0.80601(19) 0.37241(13) 0.0258(7) Uani 1 1 d . . . . .
C3 C 0.68300(17) 0.7827(2) 0.35990(14) 0.0318(8) Uani 1 1 d . . . . .
H3 H 0.7100 0.8081 0.3262 0.038 Uiso 1 1 calc R U . . .
C4 C 0.72781(17) 0.7229(2) 0.39617(14) 0.0329(8) Uani 1 1 d . . . . .
C5 C 0.68444(18) 0.6869(2) 0.44579(14) 0.0343(8) Uani 1 1 d . . . . .
H5 H 0.7134 0.6462 0.4704 0.041 Uiso 1 1 calc R U . . .
C6 C 0.59993(17) 0.7077(2) 0.46106(13) 0.0294(7) Uani 1 1 d . . . . .
C7 C 0.55703(16) 0.8767(2) 0.33651(14) 0.0321(8) Uani 1 1 d . . . . .
H7A H 0.5963 0.8951 0.3046 0.038 Uiso 1 1 calc R U . . .
H7B H 0.5515 0.9209 0.3673 0.038 Uiso 1 1 calc R U . . .
C8 C 0.82163(19) 0.6992(2) 0.38161(17) 0.0461(10) Uani 1 1 d . . . . .
C9 C 0.8250(2) 0.6795(3) 0.30880(18) 0.0659(12) Uani 1 1 d . . . . .
H9A H 0.7849 0.6360 0.2972 0.099 Uiso 1 1 calc R U . . .
H9B H 0.8831 0.6631 0.3002 0.099 Uiso 1 1 calc R U . . .
H9C H 0.8090 0.7272 0.2835 0.099 Uiso 1 1 calc R U . . .
C10 C 0.8814(2) 0.7725(3) 0.3976(2) 0.0829(16) Uani 1 1 d . . . . .
H10A H 0.8605 0.8190 0.3727 0.124 Uiso 1 1 calc R U . . .
H10B H 0.9397 0.7596 0.3868 0.124 Uiso 1 1 calc R U . . .
H10C H 0.8815 0.7847 0.4432 0.124 Uiso 1 1 calc R U . . .
C11 C 0.8533(3) 0.6242(4) 0.4188(2) 0.115(2) Uani 1 1 d . . . . .
H11A H 0.8581 0.6360 0.4647 0.172 Uiso 1 1 calc R U . . .
H11B H 0.9094 0.6084 0.4052 0.172 Uiso 1 1 calc R U . . .
H11C H 0.8125 0.5803 0.4103 0.172 Uiso 1 1 calc R U . . .
C12 C 0.55829(19) 0.6662(2) 0.51841(14) 0.0366(8) Uani 1 1 d . . . . .
C13 C 0.6165(2) 0.5994(3) 0.55092(18) 0.0578(11) Uani 1 1 d . . . . .
H13A H 0.6279 0.5583 0.5194 0.087 Uiso 1 1 calc R U . . .
H13B H 0.5874 0.5752 0.5859 0.087 Uiso 1 1 calc R U . . .
H13C H 0.6707 0.6231 0.5678 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5417(2) 0.7312(3) 0.57016(15) 0.0613(11) Uani 1 1 d . . . . .
H14A H 0.5965 0.7533 0.5875 0.092 Uiso 1 1 calc R U . . .
H14B H 0.5119 0.7066 0.6047 0.092 Uiso 1 1 calc R U . . .
H14C H 0.5064 0.7743 0.5506 0.092 Uiso 1 1 calc R U . . .
C15 C 0.47211(18) 0.6253(2) 0.49474(17) 0.0467(10) Uani 1 1 d . . . . .
H15A H 0.4314 0.6661 0.4783 0.070 Uiso 1 1 calc R U . . .
H15B H 0.4485 0.5969 0.5304 0.070 Uiso 1 1 calc R U . . .
H15C H 0.4824 0.5871 0.4607 0.070 Uiso 1 1 calc R U . . .
C16 C 0.44532(16) 0.9371(2) 0.26541(14) 0.0264(7) Uani 1 1 d . . . . .
C17 C 0.43157(17) 1.0073(2) 0.30097(15) 0.0339(8) Uani 1 1 d . . . . .
H17 H 0.4343 1.0047 0.3462 0.041 Uiso 1 1 calc R U . . .
C18 C 0.41383(19) 1.0811(2) 0.27016(17) 0.0431(9) Uani 1 1 d . . . . .
H18 H 0.4060 1.1279 0.2947 0.052 Uiso 1 1 calc R U . . .
C19 C 0.40776(19) 1.0851(2) 0.20282(17) 0.0445(9) Uani 1 1 d . . . . .
H19 H 0.3951 1.1345 0.1819 0.053 Uiso 1 1 calc R U . . .
C20 C 0.42033(19) 1.0166(2) 0.16721(16) 0.0426(9) Uani 1 1 d . . . . .
H20 H 0.4157 1.0193 0.1219 0.051 Uiso 1 1 calc R U . . .
C21 C 0.44001(18) 0.9428(2) 0.19783(14) 0.0363(8) Uani 1 1 d . . . . .
H21 H 0.4497 0.8966 0.1729 0.044 Uiso 1 1 calc R U . . .
C22 C 0.47117(16) 0.7879(2) 0.26047(13) 0.0283(7) Uani 1 1 d . . . . .
H22A H 0.4987 0.7443 0.2865 0.034 Uiso 1 1 calc R U . . .
H22B H 0.5077 0.7991 0.2249 0.034 Uiso 1 1 calc R U . . .
C23 C 0.38282(17) 0.7585(2) 0.23235(13) 0.0309(8) Uani 1 1 d . . . . .
H23A H 0.3548 0.8021 0.2067 0.037 Uiso 1 1 calc R U . . .
H23B H 0.3913 0.7129 0.2033 0.037 Uiso 1 1 calc R U . . .
C24 C 0.23451(17) 0.7189(2) 0.25409(14) 0.0305(7) Uani 1 1 d . . . . .
C25 C 0.2189(2) 0.6794(2) 0.19512(15) 0.0431(9) Uani 1 1 d . . . . .
H25 H 0.2654 0.6630 0.1716 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1340(2) 0.6641(3) 0.17084(17) 0.0560(11) Uani 1 1 d . . . . .
H26 H 0.1238 0.6366 0.1314 0.067 Uiso 1 1 calc R U . . .
C27 C 0.0649(2) 0.6892(3) 0.20450(19) 0.0599(12) Uani 1 1 d . . . . .
H27 H 0.0079 0.6798 0.1877 0.072 Uiso 1 1 calc R U . . .
C28 C 0.0804(2) 0.7283(3) 0.26315(19) 0.0550(11) Uani 1 1 d . . . . .
H28 H 0.0337 0.7449 0.2864 0.066 Uiso 1 1 calc R U . . .
C29 C 0.16488(18) 0.7432(2) 0.28812(16) 0.0404(9) Uani 1 1 d . . . . .
H29 H 0.1747 0.7697 0.3280 0.049 Uiso 1 1 calc R U . . .
C30 C 0.25870(17) 0.6487(2) 0.40700(13) 0.0276(7) Uani 1 1 d . . . . .
C31 C 0.28785(16) 0.6100(2) 0.35145(14) 0.0291(7) Uani 1 1 d . . . . .
C32 C 0.24959(18) 0.5391(2) 0.32821(15) 0.0362(8) Uani 1 1 d . . . . .
H32 H 0.2695 0.5152 0.2910 0.043 Uiso 1 1 calc R U . . .
C33 C 0.18189(19) 0.5020(2) 0.35863(16) 0.0399(9) Uani 1 1 d . . . . .
C34 C 0.15768(18) 0.5389(2) 0.41590(15) 0.0367(8) Uani 1 1 d . . . . .
H34 H 0.1144 0.5136 0.4382 0.044 Uiso 1 1 calc R U . . .
C35 C 0.19335(17) 0.6102(2) 0.44177(14) 0.0295(7) Uani 1 1 d . . . . .
C36 C 0.35597(17) 0.6524(2) 0.31450(14) 0.0299(7) Uani 1 1 d . . . . .
H36A H 0.3742 0.6161 0.2807 0.036 Uiso 1 1 calc R U . . .
H36B H 0.4067 0.6635 0.3441 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1293(3) 0.4300(3) 0.3294(2) 0.0705(13) Uani 1 1 d . U . . .
C38 C 0.1641(3) 0.4002(3) 0.2673(2) 0.1129(17) Uani 1 1 d . U . . .
H38A H 0.1692 0.4454 0.2380 0.169 Uiso 1 1 calc R U . . .
H38B H 0.1249 0.3603 0.2474 0.169 Uiso 1 1 calc R U . . .
H38C H 0.2206 0.3759 0.2766 0.169 Uiso 1 1 calc R U . . .
C39 C 0.0340(3) 0.4579(3) 0.3124(2) 0.0878(16) Uani 1 1 d . . . . .
H39A H 0.0092 0.4771 0.3511 0.132 Uiso 1 1 calc R U . . .
H39B H 0.0004 0.4126 0.2947 0.132 Uiso 1 1 calc R U . . .
H39C H 0.0334 0.5011 0.2808 0.132 Uiso 1 1 calc R U . . .
C40 C 0.1257(2) 0.3602(3) 0.3790(2) 0.0808(15) Uani 1 1 d . . . . .
H40A H 0.1839 0.3415 0.3912 0.121 Uiso 1 1 calc R U . . .
H40B H 0.0919 0.3159 0.3599 0.121 Uiso 1 1 calc R U . . .
H40C H 0.0992 0.3795 0.4170 0.121 Uiso 1 1 calc R U . . .
C41 C 0.16375(18) 0.6489(2) 0.50459(14) 0.0350(8) Uani 1 1 d . . . . .
C42 C 0.0916(2) 0.5978(3) 0.53372(17) 0.0541(11) Uani 1 1 d . . . . .
H42A H 0.0413 0.5957 0.5033 0.081 Uiso 1 1 calc R U . . .
H42B H 0.0759 0.6226 0.5736 0.081 Uiso 1 1 calc R U . . .
H42C H 0.1127 0.5434 0.5425 0.081 Uiso 1 1 calc R U . . .
C43 C 0.24053(19) 0.6536(2) 0.55586(15) 0.0487(10) Uani 1 1 d . . . . .
H43A H 0.2625 0.5996 0.5651 0.073 Uiso 1 1 calc R U . . .
H43B H 0.2214 0.6775 0.5950 0.073 Uiso 1 1 calc R U . . .
H43C H 0.2859 0.6867 0.5397 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1252(2) 0.7343(2) 0.49053(17) 0.0484(10) Uani 1 1 d . . . . .
H44A H 0.1706 0.7705 0.4784 0.073 Uiso 1 1 calc R U . . .
H44B H 0.1005 0.7549 0.5289 0.073 Uiso 1 1 calc R U . . .
H44C H 0.0805 0.7310 0.4555 0.073 Uiso 1 1 calc R U . . .
C45 C 0.3536(2) 0.8932(3) 0.53918(16) 0.0640(12) Uani 1 1 d . . . . .
H45A H 0.3170 0.8459 0.5418 0.096 Uiso 1 1 calc R U . . .
H45B H 0.3656 0.9156 0.5820 0.096 Uiso 1 1 calc R U . . .
H45C H 0.4074 0.8778 0.5214 0.096 Uiso 1 1 calc R U . . .
C46 C 0.1961(3) 0.9987(4) 0.5280(2) 0.107(2) Uani 1 1 d . . . . .
H46A H 0.1675 1.0441 0.5061 0.161 Uiso 1 1 calc R U . . .
H46B H 0.2124 1.0133 0.5724 0.161 Uiso 1 1 calc R U . . .
H46C H 0.1571 0.9527 0.5271 0.161 Uiso 1 1 calc R U . . .
C47 C 0.3685(4) 1.0621(3) 0.4842(2) 0.115(2) Uani 1 1 d . . . . .
H47A H 0.4277 1.0450 0.4802 0.173 Uiso 1 1 calc R U . . .
H47B H 0.3650 1.0923 0.5240 0.173 Uiso 1 1 calc R U . . .
H47C H 0.3498 1.0961 0.4479 0.173 Uiso 1 1 calc R U . . .
C48 C 0.1924(3) 1.0880(3) 0.35891(19) 0.0687(12) Uani 1 1 d . . . . .
H48A H 0.1794 1.1057 0.4017 0.103 Uiso 1 1 calc R U . . .
H48B H 0.1480 1.1075 0.3275 0.103 Uiso 1 1 calc R U . . .
H48C H 0.2481 1.1094 0.3488 0.103 Uiso 1 1 calc R U . . .
C49 C 0.0835(2) 0.9369(3) 0.37405(19) 0.0712(13) Uani 1 1 d . . . . .
H49A H 0.0821 0.8783 0.3721 0.107 Uiso 1 1 calc R U . . .
H49B H 0.0411 0.9589 0.3422 0.107 Uiso 1 1 calc R U . . .
H49C H 0.0702 0.9546 0.4168 0.107 Uiso 1 1 calc R U . . .
C50 C 0.2129(2) 0.9470(2) 0.26961(16) 0.0498(10) Uani 1 1 d . . . . .
H50A H 0.2563 0.9824 0.2535 0.075 Uiso 1 1 calc R U . . .
H50B H 0.1590 0.9534 0.2435 0.075 Uiso 1 1 calc R U . . .
H50C H 0.2321 0.8913 0.2674 0.075 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
Y1 O2 2.101(2) . ?
Y1 O1 2.1123(18) . ?
Y1 N3 2.239(3) . ?
Y1 N2 2.548(2) . ?
Y1 N1 2.591(2) . ?
Si1 N3 1.725(3) . ?
Si1 C48 1.863(4) . ?
Si1 C50 1.879(3) . ?
Si1 C49 1.885(3) . ?
Si2 N3 1.712(3) . ?
Si2 C47 1.855(5) . ?
Si2 C45 1.859(4) . ?
Si2 C46 1.883(4) . ?
O1 C1 1.348(3) . ?
O2 C30 1.332(4) . ?
N1 C16 1.463(4) . ?
N1 C22 1.478(4) . ?
N1 C7 1.525(3) . ?
N2 C24 1.475(3) . ?
N2 C23 1.495(3) . ?
N2 C36 1.521(4) . ?
C1 C6 1.406(4) . ?
C1 C2 1.407(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.491(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 C8 1.541(4) . ?
C5 C6 1.398(4) . ?
C5 H5 0.9300 . ?
C6 C12 1.538(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C11 1.509(5) . ?
C8 C10 1.531(5) . ?
C8 C9 1.536(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C15 1.532(4) . ?
C12 C13 1.535(4) . ?
C12 C14 1.538(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.385(4) . ?
C16 C21 1.389(4) . ?
C17 C18 1.381(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.515(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C29 1.377(4) . ?
C24 C25 1.380(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.406(4) . ?
C30 C35 1.419(4) . ?
C31 C32 1.370(4) . ?
C31 C36 1.505(4) . ?
C32 C33 1.390(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(4) . ?
C33 C37 1.526(5) . ?
C34 C35 1.379(4) . ?
C34 H34 0.9300 . ?
C35 C41 1.535(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.501(5) . ?
C37 C40 1.536(6) . ?
C37 C39 1.548(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C43 1.527(4) . ?
C41 C44 1.538(5) . ?
C41 C42 1.541(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 O1 93.79(7) . . ?
O2 Y1 N3 105.27(8) . . ?
O1 Y1 N3 121.15(8) . . ?
O2 Y1 N2 78.50(7) . . ?
O1 Y1 N2 112.61(7) . . ?
N3 Y1 N2 125.47(8) . . ?
O2 Y1 N1 143.11(8) . . ?
O1 Y1 N1 76.23(7) . . ?
N3 Y1 N1 110.29(8) . . ?
N2 Y1 N1 73.20(7) . . ?
N3 Si1 C48 113.91(16) . . ?
N3 Si1 C50 110.86(13) . . ?
C48 Si1 C50 105.48(18) . . ?
N3 Si1 C49 111.95(16) . . ?
C48 Si1 C49 106.94(19) . . ?
C50 Si1 C49 107.25(17) . . ?
N3 Si2 C47 111.02(17) . . ?
N3 Si2 C45 109.83(16) . . ?
C47 Si2 C45 107.8(2) . . ?
N3 Si2 C46 114.31(18) . . ?
C47 Si2 C46 108.7(3) . . ?
C45 Si2 C46 104.84(19) . . ?
C1 O1 Y1 141.00(17) . . ?
C30 O2 Y1 141.16(17) . . ?
C16 N1 C22 114.7(2) . . ?
C16 N1 C7 106.1(2) . . ?
C22 N1 C7 109.3(2) . . ?
C16 N1 Y1 113.36(15) . . ?
C22 N1 Y1 102.64(15) . . ?
C7 N1 Y1 110.70(15) . . ?
C24 N2 C23 110.4(2) . . ?
C24 N2 C36 108.0(2) . . ?
C23 N2 C36 110.4(2) . . ?
C24 N2 Y1 121.82(17) . . ?
C23 N2 Y1 108.39(16) . . ?
C36 N2 Y1 96.91(15) . . ?
Si2 N3 Si1 120.18(15) . . ?
Si2 N3 Y1 116.51(13) . . ?
Si1 N3 Y1 123.26(13) . . ?
O1 C1 C6 123.3(3) . . ?
O1 C1 C2 117.2(3) . . ?
C6 C1 C2 119.5(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C7 119.6(3) . . ?
C1 C2 C7 119.8(2) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 C8 120.6(3) . . ?
C5 C4 C8 122.6(3) . . ?
C4 C5 C6 124.2(3) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C12 120.4(3) . . ?
C1 C6 C12 122.1(2) . . ?
C2 C7 N1 117.0(2) . . ?
C2 C7 H7A 108.1 . . ?
N1 C7 H7A 108.1 . . ?
C2 C7 H7B 108.1 . . ?
N1 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C11 C8 C10 111.2(4) . . ?
C11 C8 C9 107.0(4) . . ?
C10 C8 C9 108.2(3) . . ?
C11 C8 C4 112.2(3) . . ?
C10 C8 C4 108.4(3) . . ?
C9 C8 C4 109.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 C13 106.9(3) . . ?
C15 C12 C14 109.9(3) . . ?
C13 C12 C14 108.1(3) . . ?
C15 C12 C6 110.2(2) . . ?
C13 C12 C6 112.8(2) . . ?
C14 C12 C6 108.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.2(3) . . ?
C17 C16 N1 117.9(3) . . ?
C21 C16 N1 123.8(3) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
N1 C22 C23 114.2(2) . . ?
N1 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
N1 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N2 C23 C22 113.1(2) . . ?
N2 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
N2 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C29 C24 C25 119.2(3) . . ?
C29 C24 N2 118.9(3) . . ?
C25 C24 N2 121.8(3) . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 120.1(3) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
O2 C30 C31 118.4(3) . . ?
O2 C30 C35 122.4(3) . . ?
C31 C30 C35 119.1(3) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 C36 120.7(3) . . ?
C30 C31 C36 118.4(3) . . ?
C31 C32 C33 121.9(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 116.2(3) . . ?
C32 C33 C37 123.4(3) . . ?
C34 C33 C37 120.1(3) . . ?
C35 C34 C33 124.7(3) . . ?
C35 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
C34 C35 C30 117.1(3) . . ?
C34 C35 C41 122.7(3) . . ?
C30 C35 C41 120.2(3) . . ?
C31 C36 N2 113.1(2) . . ?
C31 C36 H36A 109.0 . . ?
N2 C36 H36A 109.0 . . ?
C31 C36 H36B 109.0 . . ?
N2 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C33 112.1(3) . . ?
C38 C37 C40 110.9(4) . . ?
C33 C37 C40 110.8(3) . . ?
C38 C37 C39 106.9(4) . . ?
C33 C37 C39 109.1(4) . . ?
C40 C37 C39 106.9(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C35 110.0(2) . . ?
C43 C41 C44 110.6(3) . . ?
C35 C41 C44 110.4(3) . . ?
C43 C41 C42 107.4(3) . . ?
C35 C41 C42 111.6(3) . . ?
C44 C41 C42 106.7(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.071


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

data_mo_b180509a_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1852649'
_audit_update_record             
;
2018-06-30 deposited with the CCDC.
2018-08-28 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         ?
_chemical_formula_sum            'C46 H84 N3 O2 Si2 Y1'
_chemical_formula_weight         856.25

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

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

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

_cell_length_a                   10.8751(10)
_cell_length_b                   12.0478(12)
_cell_length_c                   20.872(2)
_cell_angle_alpha                105.371(3)
_cell_angle_beta                 96.234(3)
_cell_angle_gamma                94.373(3)
_cell_volume                     2605.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   0.6087
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    ?
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77208
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14861
_reflns_number_gt                11664
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1004P)²+6.4725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14861
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1414
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_restrained_S_all      0.726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.60761(2) 0.55239(2) 0.25671(2) 0.01439(6) Uani 1 1 d . . . . .
Si1 Si 0.37023(6) 0.35117(6) 0.23224(4) 0.02214(15) Uani 1 1 d . . . . .
Si2 Si 0.31456(6) 0.52693(7) 0.15899(4) 0.02410(15) Uani 1 1 d . . . . .
O1 O 0.57726(15) 0.63301(15) 0.35518(8) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.63076(16) 0.70173(14) 0.22456(9) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.83140(17) 0.57410(17) 0.32242(10) 0.0162(4) Uani 1 1 d . . . . .
N3 N 0.41810(18) 0.46714(18) 0.20501(10) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.75416(18) 0.48056(17) 0.16583(10) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.8313(2) 0.7004(2) 0.36115(12) 0.0184(4) Uani 1 1 d . . . . .
H1A H 0.919258 0.732796 0.376464 0.022 Uiso 1 1 calc R U . . .
H1B H 0.798089 0.741262 0.328772 0.022 Uiso 1 1 calc R U . . .
C2 C 0.7623(2) 0.7329(2) 0.42086(12) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.8842(2) 0.7463(2) 0.13181(12) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.931388 0.700259 0.101357 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7896(2) 0.6924(2) 0.15585(12) 0.0193(4) Uani 1 1 d . . . . .
C5 C 0.4251(2) 0.7209(2) 0.46118(13) 0.0227(5) Uani 1 1 d . . . . .
C6 C 0.6354(2) 0.8171(2) 0.52763(12) 0.0213(5) Uani 1 1 d . . . . .
H6 H 0.591616 0.845681 0.564539 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7638(2) 0.8470(2) 0.53604(12) 0.0201(5) Uani 1 1 d . . . . .
C8 C 0.6332(2) 0.7032(2) 0.41374(12) 0.0182(4) Uani 1 1 d . . . . .
C9 C 0.7442(2) 0.8810(2) 0.22224(12) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.8406(2) 0.9299(2) 0.19625(12) 0.0211(5) Uani 1 1 d . . . . .
H10 H 0.858949 1.011746 0.210169 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7197(2) 0.7588(2) 0.20205(12) 0.0184(4) Uani 1 1 d . . . . .
C12 C 0.5673(2) 0.7471(2) 0.46773(12) 0.0195(5) Uani 1 1 d . . . . .
C13 C 0.9121(2) 0.8661(2) 0.15100(13) 0.0220(5) Uani 1 1 d . . . . .
C14 C 0.7465(2) 0.5659(2) 0.12408(12) 0.0209(5) Uani 1 1 d . . . . .
H14A H 0.794855 0.538901 0.086410 0.025 Uiso 1 1 calc R U . . .
H14B H 0.658550 0.560204 0.104287 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8252(2) 0.8036(2) 0.48092(12) 0.0203(5) Uani 1 1 d . . . . .
H15 H 0.912530 0.823002 0.484592 0.024 Uiso 1 1 calc R U . . .
C16 C 0.8375(3) 0.9221(2) 0.60192(13) 0.0258(5) Uani 1 1 d . . . . .
C17 C 0.9118(2) 0.5806(2) 0.26885(12) 0.0188(4) Uani 1 1 d . . . . .
H17A H 0.998812 0.576968 0.287129 0.023 Uiso 1 1 calc R U . . .
H17B H 0.908010 0.657747 0.260830 0.023 Uiso 1 1 calc R U . . .
C18 C 0.9003(3) 0.3819(2) 0.32478(14) 0.0271(5) Uani 1 1 d . . . . .
H18A H 0.823421 0.347986 0.294557 0.041 Uiso 1 1 calc R U . . .
H18B H 0.920970 0.332150 0.353784 0.041 Uiso 1 1 calc R U . . .
H18C H 0.968218 0.388687 0.298335 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8819(2) 0.5023(2) 0.36802(13) 0.0204(5) Uani 1 1 d . . . . .
C20 C 0.6623(2) 0.9564(2) 0.26760(13) 0.0229(5) Uani 1 1 d . . . . .
C21 C 0.8830(2) 0.4899(2) 0.20098(12) 0.0191(4) Uani 1 1 d . . . . .
H21A H 0.942287 0.507885 0.171386 0.023 Uiso 1 1 calc R U . . .
H21B H 0.898074 0.413432 0.207570 0.023 Uiso 1 1 calc R U . . .
C22 C 0.7194(2) 0.3581(2) 0.11775(12) 0.0206(5) Uani 1 1 d . . . . .
C23 C 0.7049(3) 0.2714(2) 0.15903(14) 0.0253(5) Uani 1 1 d . . . . .
H23A H 0.672417 0.194931 0.129079 0.038 Uiso 1 1 calc R U . . .
H23B H 0.646839 0.296937 0.191355 0.038 Uiso 1 1 calc R U . . .
H23C H 0.785999 0.266635 0.183077 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7888(2) 0.4837(2) 0.41504(13) 0.0247(5) Uani 1 1 d . . . . .
H24A H 0.705893 0.458540 0.389329 0.037 Uiso 1 1 calc R U . . .
H24B H 0.786704 0.556431 0.449599 0.037 Uiso 1 1 calc R U . . .
H24C H 0.814236 0.424205 0.436352 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6647(3) 0.9295(2) 0.33547(14) 0.0329(6) Uani 1 1 d . . . . .
H25A H 0.630007 0.849079 0.328516 0.049 Uiso 1 1 calc R U . . .
H25B H 0.614824 0.981605 0.363721 0.049 Uiso 1 1 calc R U . . .
H25C H 0.750701 0.940732 0.357583 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5941(2) 0.3525(2) 0.07512(13) 0.0249(5) Uani 1 1 d . . . . .
H26A H 0.604039 0.397401 0.042765 0.037 Uiso 1 1 calc R U . . .
H26B H 0.533286 0.384888 0.104251 0.037 Uiso 1 1 calc R U . . .
H26C H 0.564811 0.271715 0.051047 0.037 Uiso 1 1 calc R U . . .
C27 C 1.0124(2) 0.9225(2) 0.11981(14) 0.0249(5) Uani 1 1 d . . . . .
C28 C 0.3894(3) 0.5913(3) 0.44915(17) 0.0351(7) Uani 1 1 d . . . . .
H28A H 0.298965 0.575932 0.446590 0.053 Uiso 1 1 calc R U . . .
H28B H 0.430339 0.565979 0.486193 0.053 Uiso 1 1 calc R U . . .
H28C H 0.416048 0.548902 0.406949 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3901(3) 0.6026(3) 0.10341(15) 0.0351(7) Uani 1 1 d . . . . .
H29A H 0.424648 0.545944 0.068999 0.053 Uiso 1 1 calc R U . . .
H29B H 0.457140 0.660614 0.130307 0.053 Uiso 1 1 calc R U . . .
H29C H 0.328139 0.640801 0.081843 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3516(3) 0.2087(3) 0.16639(17) 0.0365(7) Uani 1 1 d . . . . .
H30A H 0.284932 0.208586 0.130771 0.055 Uiso 1 1 calc R U . . .
H30B H 0.330341 0.146125 0.186536 0.055 Uiso 1 1 calc R U . . .
H30C H 0.429693 0.196772 0.147429 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9331(3) 0.8508(3) 0.62755(15) 0.0382(7) Uani 1 1 d . . . . .
H31A H 0.889664 0.781723 0.634758 0.057 Uiso 1 1 calc R U . . .
H31B H 0.980490 0.897923 0.669916 0.057 Uiso 1 1 calc R U . . .
H31C H 0.989985 0.827407 0.594304 0.057 Uiso 1 1 calc R U . . .
C32 C 0.7046(3) 1.0860(2) 0.28185(16) 0.0315(6) Uani 1 1 d . . . . .
H32A H 0.700208 1.107168 0.239492 0.047 Uiso 1 1 calc R U . . .
H32B H 0.790460 1.102788 0.304448 0.047 Uiso 1 1 calc R U . . .
H32C H 0.650107 1.131001 0.310688 0.047 Uiso 1 1 calc R U . . .
C33 C 1.0063(2) 0.5580(3) 0.41018(15) 0.0297(6) Uani 1 1 d . . . . .
H33A H 1.064877 0.575896 0.380834 0.045 Uiso 1 1 calc R U . . .
H33B H 1.040366 0.504261 0.433594 0.045 Uiso 1 1 calc R U . . .
H33C H 0.993409 0.629593 0.443083 0.045 Uiso 1 1 calc R U . . .
C34 C 0.7537(3) 0.9616(3) 0.65629(14) 0.0372(7) Uani 1 1 d . . . . .
H34A H 0.692992 1.008632 0.641370 0.056 Uiso 1 1 calc R U . . .
H34B H 0.804777 1.007768 0.697763 0.056 Uiso 1 1 calc R U . . .
H34C H 0.709814 0.893625 0.664517 0.056 Uiso 1 1 calc R U . . .
C35 C 0.8170(3) 0.3202(2) 0.07069(14) 0.0273(5) Uani 1 1 d . . . . .
H35A H 0.788850 0.242870 0.040658 0.041 Uiso 1 1 calc R U . . .
H35B H 0.896409 0.318368 0.097313 0.041 Uiso 1 1 calc R U . . .
H35C H 0.827962 0.375302 0.044086 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2323(3) 0.6365(3) 0.21539(16) 0.0328(6) Uani 1 1 d . . . . .
H36A H 0.161343 0.656131 0.189000 0.049 Uiso 1 1 calc R U . . .
H36B H 0.289982 0.706426 0.236600 0.049 Uiso 1 1 calc R U . . .
H36C H 0.202714 0.604167 0.250078 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4915(3) 0.3391(2) 0.30124(14) 0.0273(5) Uani 1 1 d . . . . .
H37A H 0.465502 0.272582 0.317197 0.041 Uiso 1 1 calc R U . . .
H37B H 0.500594 0.410002 0.338414 0.041 Uiso 1 1 calc R U . . .
H37C H 0.571276 0.328467 0.283948 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3719(3) 0.7840(3) 0.52419(15) 0.0372(7) Uani 1 1 d . . . . .
H38A H 0.395065 0.867534 0.533907 0.056 Uiso 1 1 calc R U . . .
H38B H 0.405522 0.756969 0.562187 0.056 Uiso 1 1 calc R U . . .
H38C H 0.280990 0.767731 0.516815 0.056 Uiso 1 1 calc R U . . .
C39 C 0.9065(3) 1.0290(3) 0.59016(16) 0.0389(7) Uani 1 1 d . . . . .
H39A H 0.964731 1.004572 0.557792 0.058 Uiso 1 1 calc R U . . .
H39B H 0.952568 1.077183 0.632634 0.058 Uiso 1 1 calc R U . . .
H39C H 0.846310 1.073724 0.572527 0.058 Uiso 1 1 calc R U . . .
C40 C 1.1404(3) 0.8873(3) 0.14065(17) 0.0374(7) Uani 1 1 d . . . . .
H40A H 1.138818 0.802942 0.124850 0.056 Uiso 1 1 calc R U . . .
H40B H 1.159863 0.912411 0.189623 0.056 Uiso 1 1 calc R U . . .
H40C H 1.203974 0.924103 0.120784 0.056 Uiso 1 1 calc R U . . .
C41 C 0.2206(3) 0.3641(3) 0.26955(17) 0.0341(6) Uani 1 1 d . . . . .
H41A H 0.152775 0.366090 0.235010 0.051 Uiso 1 1 calc R U . . .
H41B H 0.228581 0.435497 0.306286 0.051 Uiso 1 1 calc R U . . .
H41C H 0.202273 0.297339 0.286809 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3649(3) 0.7619(3) 0.40314(16) 0.0401(8) Uani 1 1 d . . . . .
H42A H 0.392227 0.719079 0.361233 0.060 Uiso 1 1 calc R U . . .
H42B H 0.389718 0.844897 0.411219 0.060 Uiso 1 1 calc R U . . .
H42C H 0.274144 0.748063 0.399750 0.060 Uiso 1 1 calc R U . . .
C43 C 0.5275(3) 0.9356(3) 0.23280(17) 0.0346(6) Uani 1 1 d . . . . .
H43A H 0.524504 0.956084 0.190302 0.052 Uiso 1 1 calc R U . . .
H43B H 0.475467 0.983591 0.261837 0.052 Uiso 1 1 calc R U . . .
H43C H 0.496358 0.853708 0.224052 0.052 Uiso 1 1 calc R U . . .
C44 C 0.9853(3) 0.8788(3) 0.04267(15) 0.0342(6) Uani 1 1 d . . . . .
H44A H 1.048346 0.916559 0.022902 0.051 Uiso 1 1 calc R U . . .
H44B H 0.902762 0.897363 0.027700 0.051 Uiso 1 1 calc R U . . .
H44C H 0.987625 0.794748 0.028407 0.051 Uiso 1 1 calc R U . . .
C45 C 0.1924(3) 0.4166(3) 0.09984(18) 0.0448(8) Uani 1 1 d . . . . .
H45A H 0.137312 0.455710 0.074791 0.067 Uiso 1 1 calc R U . . .
H45B H 0.143603 0.376756 0.125562 0.067 Uiso 1 1 calc R U . . .
H45C H 0.232966 0.360002 0.068433 0.067 Uiso 1 1 calc R U . . .
C46 C 1.0177(3) 1.0544(3) 0.1398(2) 0.0452(9) Uani 1 1 d . . . . .
H46A H 1.080254 1.086348 0.117164 0.068 Uiso 1 1 calc R U . . .
H46B H 1.040079 1.084568 0.188438 0.068 Uiso 1 1 calc R U . . .
H46C H 0.936064 1.076823 0.126517 0.068 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
Y1 O2 2.0878(17) . ?
Y1 O1 2.1009(16) . ?
Y1 N3 2.252(2) . ?
Y1 N1 2.619(2) . ?
Y1 N2 2.6237(19) . ?
Si1 N3 1.709(2) . ?
Si1 C30 1.874(3) . ?
Si1 C41 1.879(3) . ?
Si1 C37 1.887(3) . ?
Si2 N3 1.722(2) . ?
Si2 C29 1.872(3) . ?
Si2 C36 1.874(3) . ?
Si2 C45 1.887(3) . ?
O1 C8 1.338(3) . ?
O2 C11 1.340(3) . ?
N1 C17 1.506(3) . ?
N1 C1 1.522(3) . ?
N1 C19 1.534(3) . ?
N2 C21 1.491(3) . ?
N2 C14 1.515(3) . ?
N2 C22 1.541(3) . ?
C1 C2 1.503(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C15 1.387(3) . ?
C2 C8 1.404(3) . ?
C3 C4 1.384(3) . ?
C3 C13 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C11 1.411(3) . ?
C4 C14 1.506(3) . ?
C5 C28 1.526(4) . ?
C5 C12 1.538(3) . ?
C5 C38 1.531(4) . ?
C5 C42 1.528(4) . ?
C6 C7 1.396(4) . ?
C6 C12 1.402(3) . ?
C6 H6 0.9500 . ?
C7 C15 1.394(3) . ?
C7 C16 1.530(3) . ?
C8 C12 1.407(3) . ?
C9 C10 1.393(3) . ?
C9 C11 1.415(3) . ?
C9 C20 1.538(3) . ?
C10 C13 1.397(3) . ?
C10 H10 0.9500 . ?
C13 C27 1.533(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.9500 . ?
C16 C34 1.532(4) . ?
C16 C31 1.537(4) . ?
C16 C39 1.531(4) . ?
C17 C21 1.526(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.532(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C33 1.532(4) . ?
C19 C24 1.528(3) . ?
C20 C25 1.532(4) . ?
C20 C32 1.535(4) . ?
C20 C43 1.535(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(4) . ?
C22 C26 1.531(4) . ?
C22 C35 1.537(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C40 1.536(4) . ?
C27 C46 1.527(4) . ?
C27 C44 1.543(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 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 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O2 Y1 O1 97.54(7) . . ?
O2 Y1 N3 103.89(7) . . ?
O1 Y1 N3 104.07(7) . . ?
O2 Y1 N1 96.76(7) . . ?
O1 Y1 N1 78.40(6) . . ?
N3 Y1 N1 158.59(7) . . ?
O2 Y1 N2 81.24(6) . . ?
O1 Y1 N2 152.03(6) . . ?
N3 Y1 N2 103.32(7) . . ?
N1 Y1 N2 74.04(6) . . ?
N3 Si1 C30 114.30(13) . . ?
N3 Si1 C41 114.18(13) . . ?
C30 Si1 C41 107.05(14) . . ?
N3 Si1 C37 108.54(11) . . ?
C30 Si1 C37 106.35(14) . . ?
C41 Si1 C37 105.82(14) . . ?
N3 Si2 C29 113.32(12) . . ?
N3 Si2 C36 110.90(12) . . ?
C29 Si2 C36 106.80(14) . . ?
N3 Si2 C45 113.40(14) . . ?
C29 Si2 C45 104.14(16) . . ?
C36 Si2 C45 107.80(15) . . ?
C8 O1 Y1 142.88(15) . . ?
C11 O2 Y1 137.99(15) . . ?
C17 N1 C1 103.35(17) . . ?
C17 N1 C19 112.87(18) . . ?
C1 N1 C19 111.58(18) . . ?
C17 N1 Y1 101.65(13) . . ?
C1 N1 Y1 95.74(12) . . ?
C19 N1 Y1 128.12(14) . . ?
Si1 N3 Si2 120.79(12) . . ?
Si1 N3 Y1 112.22(11) . . ?
Si2 N3 Y1 125.28(11) . . ?
C21 N2 C14 110.30(18) . . ?
C21 N2 C22 109.61(18) . . ?
C14 N2 C22 107.52(18) . . ?
C21 N2 Y1 108.01(13) . . ?
C14 N2 Y1 103.86(13) . . ?
C22 N2 Y1 117.34(13) . . ?
C2 C1 N1 120.76(19) . . ?
C2 C1 H1A 107.1 . . ?
N1 C1 H1A 107.1 . . ?
C2 C1 H1B 107.1 . . ?
N1 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
C15 C2 C8 120.5(2) . . ?
C15 C2 C1 118.9(2) . . ?
C8 C2 C1 120.2(2) . . ?
C4 C3 C13 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C13 C3 H3 119.1 . . ?
C3 C4 C11 120.1(2) . . ?
C3 C4 C14 119.8(2) . . ?
C11 C4 C14 119.3(2) . . ?
C28 C5 C12 110.1(2) . . ?
C28 C5 C38 107.5(2) . . ?
C12 C5 C38 112.5(2) . . ?
C28 C5 C42 110.4(3) . . ?
C12 C5 C42 109.1(2) . . ?
C38 C5 C42 107.2(2) . . ?
C7 C6 C12 123.7(2) . . ?
C7 C6 H6 118.2 . . ?
C12 C6 H6 118.2 . . ?
C6 C7 C15 116.7(2) . . ?
C6 C7 C16 123.2(2) . . ?
C15 C7 C16 120.0(2) . . ?
O1 C8 C12 122.3(2) . . ?
O1 C8 C2 118.1(2) . . ?
C12 C8 C2 119.6(2) . . ?
C10 C9 C11 117.2(2) . . ?
C10 C9 C20 121.6(2) . . ?
C11 C9 C20 121.1(2) . . ?
C9 C10 C13 124.1(2) . . ?
C9 C10 H10 117.9 . . ?
C13 C10 H10 117.9 . . ?
O2 C11 C9 122.7(2) . . ?
O2 C11 C4 117.5(2) . . ?
C9 C11 C4 119.8(2) . . ?
C8 C12 C6 117.8(2) . . ?
C8 C12 C5 121.3(2) . . ?
C6 C12 C5 120.9(2) . . ?
C3 C13 C10 116.9(2) . . ?
C3 C13 C27 120.0(2) . . ?
C10 C13 C27 123.1(2) . . ?
C4 C14 N2 120.1(2) . . ?
C4 C14 H14A 107.3 . . ?
N2 C14 H14A 107.3 . . ?
C4 C14 H14B 107.3 . . ?
N2 C14 H14B 107.3 . . ?
H14A C14 H14B 106.9 . . ?
C2 C15 C7 121.8(2) . . ?
C2 C15 H15 119.1 . . ?
C7 C15 H15 119.1 . . ?
C7 C16 C34 112.2(2) . . ?
C7 C16 C31 108.8(2) . . ?
C34 C16 C31 108.1(2) . . ?
C7 C16 C39 109.9(2) . . ?
C34 C16 C39 108.9(2) . . ?
C31 C16 C39 108.9(3) . . ?
N1 C17 C21 118.63(19) . . ?
N1 C17 H17A 107.7 . . ?
C21 C17 H17A 107.7 . . ?
N1 C17 H17B 107.7 . . ?
C21 C17 H17B 107.7 . . ?
H17A C17 H17B 107.1 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18 C19 C33 108.5(2) . . ?
C18 C19 C24 106.6(2) . . ?
C33 C19 C24 108.7(2) . . ?
C18 C19 N1 109.2(2) . . ?
C33 C19 N1 112.5(2) . . ?
C24 C19 N1 111.08(19) . . ?
C25 C20 C9 111.8(2) . . ?
C25 C20 C32 107.2(2) . . ?
C9 C20 C32 112.0(2) . . ?
C25 C20 C43 108.9(2) . . ?
C9 C20 C43 109.6(2) . . ?
C32 C20 C43 107.1(2) . . ?
N2 C21 C17 115.68(19) . . ?
N2 C21 H21A 108.4 . . ?
C17 C21 H21A 108.4 . . ?
N2 C21 H21B 108.4 . . ?
C17 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 C26 107.6(2) . . ?
C23 C22 N2 108.97(19) . . ?
C26 C22 N2 109.84(19) . . ?
C23 C22 C35 108.4(2) . . ?
C26 C22 C35 108.6(2) . . ?
N2 C22 C35 113.24(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C27 C40 110.0(2) . . ?
C13 C27 C46 112.3(2) . . ?
C40 C27 C46 109.5(3) . . ?
C13 C27 C44 109.7(2) . . ?
C40 C27 C44 107.3(2) . . ?
C46 C27 C44 107.9(3) . . ?
C5 C28 H28A 109.5 . . ?
C5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C20 C32 H32A 109.5 . . ?
C20 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C20 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C33 H33A 109.5 . . ?
C19 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C19 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C34 H34A 109.5 . . ?
C16 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C16 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C22 C35 H35A 109.5 . . ?
C22 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C22 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 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C5 C38 H38A 109.5 . . ?
C5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C16 C39 H39A 109.5 . . ?
C16 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C16 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C40 H40A 109.5 . . ?
C27 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C27 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C5 C42 H42A 109.5 . . ?
C5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C20 C43 H43A 109.5 . . ?
C20 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C20 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 C44 H44A 109.5 . . ?
C27 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C27 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C27 C46 H46A 109.5 . . ?
C27 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C27 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.080



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_spherical
_database_code_depnum_ccdc_archive 'CCDC 1853277'
_audit_update_record             
;
2018-07-03 deposited with the CCDC.
2018-08-28 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         ?
_chemical_formula_sum            'C50 H76 N3 O2 Si2 Yb'
_chemical_formula_weight         980.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   15.2120(12)
_cell_length_b                   16.174(2)
_cell_length_c                   20.7742(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.218(6)
_cell_angle_gamma                90
_cell_volume                     5090.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10749
_cell_measurement_theta_max      29.7440
_cell_measurement_theta_min      3.4230

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             2044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.923
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30215
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_av_R_equivalents  0.1537
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8875
_reflns_number_gt                5841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+56.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8875
_refine_ls_number_parameters     541
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1943
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_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 0.64523(3) 0.17883(3) 0.61697(2) 0.04517(17) Uani 1 1 d . . . . .
Si1 Si 0.8033(2) 0.0277(2) 0.64643(17) 0.0611(8) Uani 1 1 d . . . . .
Si2 Si 0.7033(2) 0.0300(2) 0.51762(16) 0.0657(9) Uani 1 1 d . . . . .
O2 O 0.5254(4) 0.2050(4) 0.5659(3) 0.0480(16) Uani 1 1 d . . . . .
O1 O 0.7091(4) 0.2767(4) 0.5767(3) 0.0472(16) Uani 1 1 d . . . . .
N1 N 0.5345(5) 0.1371(5) 0.6977(4) 0.0421(18) Uani 1 1 d . . . . .
N2 N 0.6758(5) 0.2669(6) 0.7156(4) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.7229(5) 0.0704(5) 0.5940(4) 0.052(2) Uani 1 1 d . U . . .
C1 C 0.4016(6) 0.1911(6) 0.6265(5) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.5555(6) 0.0617(7) 0.7341(5) 0.049(2) Uani 1 1 d . . . . .
C3 C 0.3173(6) 0.2137(7) 0.6380(5) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.290235 0.187376 0.670793 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7116(6) 0.3872(6) 0.6476(4) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.6434(6) 0.3480(7) 0.6857(5) 0.052(3) Uani 1 1 d . . . . .
H5A H 0.590018 0.338191 0.657423 0.062 Uiso 1 1 calc R U . . .
H5AB H 0.628875 0.385540 0.719537 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5289(6) 0.2095(6) 0.7382(5) 0.048(2) Uani 1 1 d . . . . .
H6A H 0.492588 0.196435 0.772804 0.057 Uiso 1 1 calc R U . . .
H6AB H 0.499758 0.253421 0.712571 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4452(6) 0.1191(8) 0.6617(5) 0.057(3) Uani 1 1 d . . . . .
H7A H 0.452436 0.075242 0.630808 0.069 Uiso 1 1 calc R U . . .
H7AB H 0.406113 0.098675 0.692498 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4443(6) 0.2308(7) 0.5761(5) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.6165(6) 0.2406(7) 0.7672(5) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.645645 0.197386 0.793558 0.064 Uiso 1 1 calc R U . . .
H9AB H 0.607272 0.287321 0.795043 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7655(6) 0.2808(6) 0.7445(5) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.5279(7) 0.3779(8) 0.5058(6) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.548722 0.410261 0.471601 0.096 Uiso 1 1 calc R U . . .
H11B H 0.571343 0.337138 0.519815 0.096 Uiso 1 1 calc R U . . .
H11C H 0.517538 0.413341 0.541439 0.096 Uiso 1 1 calc R U . . .
C12 C 0.7580(7) 0.3447(8) 0.4434(5) 0.065(3) Uani 1 1 d . . . . .
H12A H 0.731242 0.398243 0.437301 0.097 Uiso 1 1 calc R U . . .
H12B H 0.715375 0.306268 0.457058 0.097 Uiso 1 1 calc R U . . .
H12C H 0.778447 0.326226 0.403485 0.097 Uiso 1 1 calc R U . . .
C13 C 0.7399(6) 0.3519(8) 0.5926(5) 0.056(3) Uani 1 1 d . . . . .
C14 C 0.8742(7) 0.2650(7) 0.5083(6) 0.063(3) Uani 1 1 d . . . . .
H14A H 0.923287 0.269188 0.540651 0.094 Uiso 1 1 calc R U . . .
H14B H 0.893969 0.242468 0.469382 0.094 Uiso 1 1 calc R U . . .
H14C H 0.830065 0.229470 0.523613 0.094 Uiso 1 1 calc R U . . .
C15 C 0.7802(7) 0.3212(7) 0.8038(5) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.732753 0.337607 0.825982 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7496(7) 0.4626(7) 0.6712(5) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.729121 0.488132 0.707072 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5596(6) 0.0557(7) 0.8014(5) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.548796 0.102721 0.825188 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3151(6) 0.3115(7) 0.5534(5) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.284518 0.352355 0.529040 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8353(7) 0.3502(7) 0.4946(5) 0.056(3) Uani 1 1 d . . . . .
C20 C 0.8057(6) 0.3893(7) 0.5577(5) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.5793(7) -0.0179(8) 0.8341(6) 0.063(3) Uani 1 1 d . . . . .
H21 H 0.583358 -0.020039 0.878985 0.076 Uiso 1 1 calc R U . . .
C22 C 0.8350(6) 0.2578(8) 0.7110(6) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.825034 0.231493 0.671208 0.074 Uiso 1 1 calc R U . . .
C23 C 0.4006(6) 0.2929(7) 0.5376(5) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.2718(6) 0.2747(7) 0.6020(5) 0.058(3) Uani 1 1 d . . . . .
C25 C 0.8172(7) 0.4981(7) 0.6407(5) 0.055(3) Uani 1 1 d . . . . .
C26 C 0.8419(7) 0.4608(8) 0.5830(5) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.885158 0.486581 0.561294 0.076 Uiso 1 1 calc R U . . .
C27 C 0.4421(7) 0.3349(7) 0.4815(5) 0.054(3) Uani 1 1 d . . . . .
C28 C 0.5692(7) -0.0090(7) 0.6977(5) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.566247 -0.006316 0.652821 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7854(7) 0.0548(8) 0.7343(6) 0.067(3) Uani 1 1 d . . . . .
H29A H 0.834986 0.036096 0.762399 0.101 Uiso 1 1 calc R U . . .
H29B H 0.732671 0.028263 0.746062 0.101 Uiso 1 1 calc R U . . .
H29C H 0.779435 0.113621 0.738433 0.101 Uiso 1 1 calc R U . . .
C30 C 0.5927(7) -0.0876(7) 0.7980(6) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.605391 -0.137673 0.818808 0.074 Uiso 1 1 calc R U . . .
C31 C 0.9190(7) 0.2740(8) 0.7367(6) 0.067(3) Uani 1 1 d . . . . .
H31 H 0.966579 0.257875 0.714532 0.080 Uiso 1 1 calc R U . . .
C32 C 0.6337(13) -0.0600(10) 0.5158(7) 0.121(7) Uani 1 1 d . . . . .
H32A H 0.628923 -0.083387 0.473159 0.181 Uiso 1 1 calc R U . . .
H32B H 0.576176 -0.044628 0.527132 0.181 Uiso 1 1 calc R U . . .
H32C H 0.658988 -0.100092 0.546188 0.181 Uiso 1 1 calc R U . . .
C33 C 0.5875(7) -0.0841(7) 0.7301(6) 0.064(3) Uani 1 1 d . . . . .
H33 H 0.596160 -0.131800 0.706504 0.077 Uiso 1 1 calc R U . . .
C34 C 0.1792(7) 0.2942(8) 0.6166(6) 0.062(3) Uani 1 1 d . . . . .
C35 C 0.8057(10) 0.0059(11) 0.4763(8) 0.101(5) Uani 1 1 d . U . . .
H35A H 0.789713 -0.004341 0.431221 0.151 Uiso 1 1 calc R U . . .
H35B H 0.833905 -0.042302 0.495667 0.151 Uiso 1 1 calc R U . . .
H35C H 0.845550 0.051933 0.480953 0.151 Uiso 1 1 calc R U . . .
C36 C 0.9071(7) 0.4021(8) 0.4655(6) 0.069(3) Uani 1 1 d . . . . .
H36A H 0.958222 0.405568 0.496087 0.103 Uiso 1 1 calc R U . . .
H36B H 0.884854 0.456627 0.455817 0.103 Uiso 1 1 calc R U . . .
H36C H 0.922867 0.376233 0.426588 0.103 Uiso 1 1 calc R U . . .
C37 C 0.8696(9) 0.5714(9) 0.6691(7) 0.082(4) Uani 1 1 d . U . . .
C38 C 0.9657(9) 0.5426(10) 0.6855(7) 0.098(5) Uani 1 1 d . . . . .
H38A H 0.997486 0.583853 0.711390 0.147 Uiso 1 1 calc R U . . .
H38B H 0.993381 0.534565 0.646208 0.147 Uiso 1 1 calc R U . . .
H38C H 0.966053 0.491506 0.708992 0.147 Uiso 1 1 calc R U . . .
C39 C 0.8641(8) 0.3365(9) 0.8290(6) 0.074(4) Uani 1 1 d . . . . .
H39 H 0.874197 0.361997 0.869155 0.089 Uiso 1 1 calc R U . . .
C40 C 0.9340(9) 0.3143(10) 0.7954(7) 0.088(4) Uani 1 1 d . . . . .
H40 H 0.991359 0.326347 0.812034 0.105 Uiso 1 1 calc R U . . .
C41 C 0.8729(9) 0.6410(9) 0.6199(8) 0.098(5) Uani 1 1 d . . . . .
H41A H 0.902544 0.687930 0.640130 0.147 Uiso 1 1 calc R U . . .
H41B H 0.813913 0.656299 0.604046 0.147 Uiso 1 1 calc R U . . .
H41C H 0.904396 0.622621 0.584509 0.147 Uiso 1 1 calc R U . . .
C42 C 0.3847(8) 0.4022(9) 0.4488(7) 0.082(4) Uani 1 1 d . . . . .
H42A H 0.328640 0.379241 0.432954 0.123 Uiso 1 1 calc R U . . .
H42B H 0.413228 0.424691 0.413334 0.123 Uiso 1 1 calc R U . . .
H42C H 0.375838 0.445202 0.479373 0.123 Uiso 1 1 calc R U . . .
C43 C 0.9152(8) 0.0640(10) 0.6283(7) 0.090(4) Uani 1 1 d . . . . .
H43A H 0.959228 0.039605 0.658500 0.135 Uiso 1 1 calc R U . . .
H43B H 0.918082 0.123141 0.631998 0.135 Uiso 1 1 calc R U . . .
H43C H 0.925601 0.047954 0.585190 0.135 Uiso 1 1 calc R U . . .
C44 C 0.1757(8) 0.3194(10) 0.6894(7) 0.087(4) Uani 1 1 d . . . . .
H44A H 0.116184 0.333354 0.696985 0.130 Uiso 1 1 calc R U . . .
H44B H 0.213363 0.366199 0.699104 0.130 Uiso 1 1 calc R U . . .
H44C H 0.195428 0.273838 0.716697 0.130 Uiso 1 1 calc R U . . .
C45 C 0.6470(9) 0.1060(9) 0.4620(6) 0.081(4) Uani 1 1 d . . . . .
H45A H 0.631443 0.080408 0.420811 0.122 Uiso 1 1 calc R U . . .
H45B H 0.685689 0.151892 0.456557 0.122 Uiso 1 1 calc R U . . .
H45C H 0.594501 0.125325 0.479555 0.122 Uiso 1 1 calc R U . . .
C46 C 0.4593(9) 0.2713(8) 0.4303(6) 0.078(4) Uani 1 1 d . . . . .
H46A H 0.404063 0.251323 0.410069 0.117 Uiso 1 1 calc R U . . .
H46B H 0.492246 0.225914 0.450120 0.117 Uiso 1 1 calc R U . . .
H46C H 0.492457 0.296307 0.398258 0.117 Uiso 1 1 calc R U . . .
C47 C 0.1455(10) 0.3717(12) 0.5806(9) 0.136(8) Uani 1 1 d . . . . .
H47A H 0.090523 0.388360 0.595870 0.203 Uiso 1 1 calc R U . . .
H47B H 0.136798 0.360178 0.535119 0.203 Uiso 1 1 calc R U . . .
H47C H 0.187978 0.415333 0.588104 0.203 Uiso 1 1 calc R U . . .
C48 C 0.1196(8) 0.2252(12) 0.6023(8) 0.111(6) Uani 1 1 d . . . . .
H48A H 0.061032 0.240696 0.611341 0.166 Uiso 1 1 calc R U . . .
H48B H 0.138834 0.178707 0.628634 0.166 Uiso 1 1 calc R U . . .
H48C H 0.119427 0.210606 0.557502 0.166 Uiso 1 1 calc R U . . .
C49 C 0.8061(10) -0.0882(9) 0.6441(7) 0.093(4) Uani 1 1 d . . . . .
H49A H 0.845266 -0.108360 0.679442 0.140 Uiso 1 1 calc R U . . .
H49B H 0.826640 -0.106062 0.603993 0.140 Uiso 1 1 calc R U . . .
H49C H 0.747820 -0.109494 0.647568 0.140 Uiso 1 1 calc R U . . .
C50 C 0.8356(12) 0.5995(12) 0.7322(9) 0.121(5) Uani 1 1 d . U . . .
H50A H 0.871536 0.644131 0.750107 0.182 Uiso 1 1 calc R U . . .
H50B H 0.838163 0.554225 0.762131 0.182 Uiso 1 1 calc R U . . .
H50C H 0.775633 0.617960 0.724007 0.182 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
Yb1 O2 2.068(6) . ?
Yb1 O1 2.074(6) . ?
Yb1 N3 2.191(9) . ?
Yb1 N2 2.505(8) . ?
Yb1 N1 2.573(8) . ?
Yb1 C13 3.209(12) . ?
Si1 N3 1.708(9) . ?
Si1 C43 1.870(13) . ?
Si1 C49 1.875(15) . ?
Si1 C29 1.921(12) . ?
Si2 N3 1.717(9) . ?
Si2 C32 1.799(14) . ?
Si2 C45 1.845(13) . ?
Si2 C35 1.886(16) . ?
O2 C8 1.338(11) . ?
O1 C13 1.335(13) . ?
N1 C6 1.449(12) . ?
N1 C2 1.456(12) . ?
N1 C7 1.517(11) . ?
N2 C10 1.457(11) . ?
N2 C5 1.515(13) . ?
N2 C9 1.522(13) . ?
C1 C3 1.375(13) . ?
C1 C8 1.434(13) . ?
C1 C7 1.498(14) . ?
C2 C28 1.395(15) . ?
C2 C17 1.398(14) . ?
C3 C24 1.386(14) . ?
C3 H3 0.9300 . ?
C4 C13 1.380(14) . ?
C4 C16 1.419(14) . ?
C4 C5 1.501(13) . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C6 C9 1.498(13) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C8 C23 1.412(14) . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C10 C22 1.370(14) . ?
C10 C15 1.394(14) . ?
C11 C27 1.524(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.514(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C20 1.423(14) . ?
C14 C19 1.517(16) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C39 1.357(15) . ?
C15 H15 0.9300 . ?
C16 C25 1.380(15) . ?
C16 H16 0.9300 . ?
C17 C21 1.389(15) . ?
C17 H17 0.9300 . ?
C18 C24 1.388(15) . ?
C18 C23 1.403(14) . ?
C18 H18 0.9300 . ?
C19 C36 1.543(15) . ?
C19 C20 1.559(14) . ?
C20 C26 1.365(15) . ?
C21 C30 1.380(17) . ?
C21 H21 0.9300 . ?
C22 C31 1.365(15) . ?
C22 H22 0.9300 . ?
C23 C27 1.534(14) . ?
C24 C34 1.501(14) . ?
C25 C26 1.423(15) . ?
C25 C37 1.517(15) . ?
C26 H26 0.9300 . ?
C27 C42 1.516(15) . ?
C27 C46 1.520(17) . ?
C28 C33 1.405(16) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C33 1.406(16) . ?
C30 H30 0.9300 . ?
C31 C40 1.383(18) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9300 . ?
C34 C48 1.452(19) . ?
C34 C47 1.524(18) . ?
C34 C44 1.573(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C50 1.52(2) . ?
C37 C41 1.525(19) . ?
C37 C38 1.54(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.372(19) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Yb1 O1 93.5(3) . . ?
O2 Yb1 N3 121.3(3) . . ?
O1 Yb1 N3 104.0(3) . . ?
O2 Yb1 N2 113.2(3) . . ?
O1 Yb1 N2 80.6(3) . . ?
N3 Yb1 N2 124.7(3) . . ?
O2 Yb1 N1 77.8(2) . . ?
O1 Yb1 N1 145.3(2) . . ?
N3 Yb1 N1 109.3(3) . . ?
N2 Yb1 N1 72.5(3) . . ?
O2 Yb1 C13 97.4(3) . . ?
O1 Yb1 C13 15.6(3) . . ?
N3 Yb1 C13 113.9(3) . . ?
N2 Yb1 C13 65.2(3) . . ?
N1 Yb1 C13 131.4(3) . . ?
N3 Si1 C43 110.9(6) . . ?
N3 Si1 C49 113.8(6) . . ?
C43 Si1 C49 106.6(7) . . ?
N3 Si1 C29 111.0(5) . . ?
C43 Si1 C29 109.3(6) . . ?
C49 Si1 C29 105.0(6) . . ?
N3 Si2 C32 112.3(6) . . ?
N3 Si2 C45 110.9(5) . . ?
C32 Si2 C45 106.7(7) . . ?
N3 Si2 C35 114.8(6) . . ?
C32 Si2 C35 109.4(9) . . ?
C45 Si2 C35 102.0(7) . . ?
C8 O2 Yb1 139.9(6) . . ?
C13 O1 Yb1 139.7(6) . . ?
C6 N1 C2 113.4(7) . . ?
C6 N1 C7 110.1(7) . . ?
C2 N1 C7 103.9(7) . . ?
C6 N1 Yb1 104.0(5) . . ?
C2 N1 Yb1 115.6(6) . . ?
C7 N1 Yb1 109.8(6) . . ?
C10 N2 C5 107.1(8) . . ?
C10 N2 C9 110.2(7) . . ?
C5 N2 C9 109.8(8) . . ?
C10 N2 Yb1 121.5(6) . . ?
C5 N2 Yb1 97.3(5) . . ?
C9 N2 Yb1 109.8(6) . . ?
Si1 N3 Si2 119.3(5) . . ?
Si1 N3 Yb1 123.7(5) . . ?
Si2 N3 Yb1 117.0(4) . . ?
C3 C1 C8 120.0(9) . . ?
C3 C1 C7 120.0(9) . . ?
C8 C1 C7 119.8(9) . . ?
C28 C2 C17 119.4(10) . . ?
C28 C2 N1 116.2(9) . . ?
C17 C2 N1 124.4(10) . . ?
C1 C3 C24 121.5(10) . . ?
C1 C3 H3 119.2 . . ?
C24 C3 H3 119.2 . . ?
C13 C4 C16 119.5(10) . . ?
C13 C4 C5 122.9(9) . . ?
C16 C4 C5 117.5(9) . . ?
C4 C5 N2 111.6(8) . . ?
C4 C5 H5A 109.3 . . ?
N2 C5 H5A 109.3 . . ?
C4 C5 H5AB 109.3 . . ?
N2 C5 H5AB 109.3 . . ?
H5A C5 H5AB 108.0 . . ?
N1 C6 C9 114.1(8) . . ?
N1 C6 H6A 108.7 . . ?
C9 C6 H6A 108.7 . . ?
N1 C6 H6AB 108.7 . . ?
C9 C6 H6AB 108.7 . . ?
H6A C6 H6AB 107.6 . . ?
C1 C7 N1 115.4(9) . . ?
C1 C7 H7A 108.4 . . ?
N1 C7 H7A 108.4 . . ?
C1 C7 H7AB 108.4 . . ?
N1 C7 H7AB 108.4 . . ?
H7A C7 H7AB 107.5 . . ?
O2 C8 C23 121.8(9) . . ?
O2 C8 C1 117.4(9) . . ?
C23 C8 C1 120.8(9) . . ?
C6 C9 N2 111.9(8) . . ?
C6 C9 H9A 109.2 . . ?
N2 C9 H9A 109.2 . . ?
C6 C9 H9AB 109.2 . . ?
N2 C9 H9AB 109.2 . . ?
H9A C9 H9AB 107.9 . . ?
C22 C10 C15 120.4(9) . . ?
C22 C10 N2 119.1(9) . . ?
C15 C10 N2 120.4(9) . . ?
C27 C11 H11A 109.5 . . ?
C27 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C27 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C12 H12A 109.5 . . ?
C19 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C19 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C4 117.0(10) . . ?
O1 C13 C20 120.5(9) . . ?
C4 C13 C20 122.2(10) . . ?
O1 C13 Yb1 24.7(4) . . ?
C4 C13 Yb1 93.0(7) . . ?
C20 C13 Yb1 142.9(8) . . ?
C19 C14 H14A 109.5 . . ?
C19 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C19 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C39 C15 C10 119.8(11) . . ?
C39 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C25 C16 C4 119.8(10) . . ?
C25 C16 H16 120.1 . . ?
C4 C16 H16 120.1 . . ?
C21 C17 C2 122.4(11) . . ?
C21 C17 H17 118.8 . . ?
C2 C17 H17 118.8 . . ?
C24 C18 C23 126.1(10) . . ?
C24 C18 H18 117.0 . . ?
C23 C18 H18 117.0 . . ?
C12 C19 C14 110.1(10) . . ?
C12 C19 C36 106.8(9) . . ?
C14 C19 C36 106.8(9) . . ?
C12 C19 C20 110.4(8) . . ?
C14 C19 C20 110.4(9) . . ?
C36 C19 C20 112.2(9) . . ?
C26 C20 C13 116.1(10) . . ?
C26 C20 C19 122.0(9) . . ?
C13 C20 C19 121.8(9) . . ?
C30 C21 C17 118.1(10) . . ?
C30 C21 H21 121.0 . . ?
C17 C21 H21 121.0 . . ?
C31 C22 C10 119.2(11) . . ?
C31 C22 H22 120.4 . . ?
C10 C22 H22 120.4 . . ?
C18 C23 C8 114.8(9) . . ?
C18 C23 C27 122.5(9) . . ?
C8 C23 C27 122.7(9) . . ?
C18 C24 C3 116.9(9) . . ?
C18 C24 C34 124.9(10) . . ?
C3 C24 C34 118.2(10) . . ?
C16 C25 C26 118.3(10) . . ?
C16 C25 C37 122.3(10) . . ?
C26 C25 C37 119.3(10) . . ?
C20 C26 C25 123.8(11) . . ?
C20 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C42 C27 C46 107.6(10) . . ?
C42 C27 C11 105.2(10) . . ?
C46 C27 C11 110.1(10) . . ?
C42 C27 C23 113.5(9) . . ?
C46 C27 C23 109.9(9) . . ?
C11 C27 C23 110.4(9) . . ?
C2 C28 C33 118.8(10) . . ?
C2 C28 H28 120.6 . . ?
C33 C28 H28 120.6 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 C33 120.9(10) . . ?
C21 C30 H30 119.5 . . ?
C33 C30 H30 119.5 . . ?
C22 C31 C40 120.6(12) . . ?
C22 C31 H31 119.7 . . ?
C40 C31 H31 119.7 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 C28 120.4(11) . . ?
C30 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C48 C34 C24 112.2(11) . . ?
C48 C34 C47 110.8(13) . . ?
C24 C34 C47 110.7(10) . . ?
C48 C34 C44 108.6(12) . . ?
C24 C34 C44 111.3(9) . . ?
C47 C34 C44 102.7(13) . . ?
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 . . ?
C19 C36 H36A 109.5 . . ?
C19 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C19 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C37 C50 111.1(11) . . ?
C25 C37 C41 111.4(11) . . ?
C50 C37 C41 113.0(14) . . ?
C25 C37 C38 107.7(12) . . ?
C50 C37 C38 106.8(13) . . ?
C41 C37 C38 106.4(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 C39 C40 120.0(12) . . ?
C15 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C31 120.0(11) . . ?
C39 C40 H40 120.0 . . ?
C31 C40 H40 120.0 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C42 H42A 109.5 . . ?
C27 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C27 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C27 C46 H46A 109.5 . . ?
C27 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C27 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C47 H47A 109.5 . . ?
C34 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C34 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C48 H48A 109.5 . . ?
C34 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C34 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C37 C50 H50A 109.5 . . ?
C37 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C37 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         2.169
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.225


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
