# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1040816'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 B N O2 P2 S Si Yb'
_chemical_formula_sum            'C36 H50 B N O2 P2 S Si Yb'
_chemical_formula_weight         834.71
_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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7136(4)
_cell_length_b                   13.3724(6)
_cell_length_c                   15.3575(7)
_cell_angle_alpha                91.806(4)
_cell_angle_beta                 103.465(3)
_cell_angle_gamma                97.606(3)
_cell_volume                     1918.92(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24339
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16883
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.277
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      100
_diffrn_detector                 'Dectris Pilatus 100k'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5656
_reflns_number_total             6739
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         0.662
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C30A \\sim C31A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C30B) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
3. Others
 Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=FVAR(1)
 Fixed Sof: H29A(0.5) H29B(0.5) H29C(0.5) H29D(0.5) C30A(0.4) H30A(0.4)
 H30B(0.4) C30B(0.6) H30C(0.6) H30D(0.6) C31A(0.4) H31A(0.4) H31B(0.4)
 C31B(0.6) H31C(0.6) H31D(0.6) H32A(0.5) H32B(0.5) H32C(0.5) H32D(0.5)
 C33A(0.38) H33A(0.38) H33B(0.38) C33B(0.62) H33C(0.62) H33D(0.62)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C29(H29C,H29D), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,
 H31B), C31B(H31C,H31D), C32(H32A,H32B), C32(H32C,H32D), C33A(H33A,H33B),
 C33B(H33C,H33D), C34(H34A,H34B), C34(H34C,H34D), C35(H35A,H35B), C36(H36A,H36B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Yb Yb 0.53682(2) 0.84784(2) 0.28694(2) 0.02948(8) Uani 1 1 d . . . . .
S S 0.51602(13) 0.80362(10) 0.09682(8) 0.0344(3) Uani 1 1 d . . . . .
P1 P 0.72867(12) 0.81548(9) 0.13947(8) 0.0272(3) Uani 1 1 d . . . . .
P2 P 0.73366(12) 0.67835(9) 0.29464(7) 0.0245(2) Uani 1 1 d . . . . .
Si Si 0.44771(14) 0.57611(10) 0.32054(10) 0.0331(3) Uani 1 1 d . . . . .
O1 O 0.5983(4) 1.0227(3) 0.2534(3) 0.0475(9) Uani 1 1 d . . . . .
O2 O 0.6700(4) 0.8970(3) 0.4422(2) 0.0512(10) Uani 1 1 d . . . . .
N N 0.5769(4) 0.6709(3) 0.3087(2) 0.0262(8) Uani 1 1 d . . . . .
C1 C 0.7841(5) 0.7941(3) 0.2523(3) 0.0267(10) Uani 1 1 d . . . . .
H1 H 0.8759 0.8347 0.2863 0.032 Uiso 1 1 calc R . . . .
C2 C 0.8177(5) 0.9389(3) 0.1222(3) 0.0309(10) Uani 1 1 d . . . . .
C3 C 0.7508(7) 0.9956(4) 0.0544(4) 0.0509(15) Uani 1 1 d . . . . .
H3 H 0.6544 0.9740 0.0230 0.061 Uiso 1 1 calc R . . . .
C4 C 0.8243(8) 1.0822(5) 0.0333(5) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.7788 1.1193 -0.0141 0.082 Uiso 1 1 calc R . . . .
C5 C 0.9614(7) 1.1164(5) 0.0788(5) 0.0657(19) Uani 1 1 d . . . . .
H5 H 1.0105 1.1775 0.0642 0.079 Uiso 1 1 calc R . . . .
C6 C 1.0271(7) 1.0620(5) 0.1455(5) 0.068(2) Uani 1 1 d . . . . .
H6 H 1.1227 1.0854 0.1775 0.082 Uiso 1 1 calc R . . . .
C7 C 0.9566(6) 0.9731(4) 0.1674(4) 0.0526(16) Uani 1 1 d . . . . .
H7 H 1.0042 0.9356 0.2137 0.063 Uiso 1 1 calc R . . . .
C8 C 0.7965(5) 0.7346(3) 0.0664(3) 0.0295(10) Uani 1 1 d . . . . .
C9 C 0.7164(6) 0.6999(4) -0.0188(3) 0.0372(11) Uani 1 1 d . . . . .
H9 H 0.6238 0.7183 -0.0401 0.045 Uiso 1 1 calc R . . . .
C10 C 0.7699(6) 0.6394(4) -0.0726(4) 0.0426(13) Uani 1 1 d . . . . .
H10 H 0.7145 0.6164 -0.1310 0.051 Uiso 1 1 calc R . . . .
C11 C 0.9033(6) 0.6117(4) -0.0425(4) 0.0418(13) Uani 1 1 d . . . . .
H11 H 0.9386 0.5681 -0.0795 0.050 Uiso 1 1 calc R . . . .
C12 C 0.9856(6) 0.6468(4) 0.0407(3) 0.0404(12) Uani 1 1 d . . . . .
H12 H 1.0788 0.6290 0.0607 0.048 Uiso 1 1 calc R . . . .
C13 C 0.9330(5) 0.7081(4) 0.0956(3) 0.0358(11) Uani 1 1 d . . . . .
H13 H 0.9901 0.7322 0.1533 0.043 Uiso 1 1 calc R . . . .
C14 C 0.7502(5) 0.5685(3) 0.2263(3) 0.0264(10) Uani 1 1 d . . . . .
C15 C 0.6448(5) 0.5395(4) 0.1480(3) 0.0310(10) Uani 1 1 d . . . . .
H15 H 0.5673 0.5770 0.1311 0.037 Uiso 1 1 calc R . . . .
C16 C 0.6528(6) 0.4560(4) 0.0944(3) 0.0402(12) Uani 1 1 d . . . . .
H16 H 0.5816 0.4375 0.0404 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7626(6) 0.3999(4) 0.1189(4) 0.0422(13) Uani 1 1 d . . . . .
H17 H 0.7667 0.3420 0.0826 0.051 Uiso 1 1 calc R . . . .
C18 C 0.8665(6) 0.4284(4) 0.1963(4) 0.0419(13) Uani 1 1 d . . . . .
H18 H 0.9429 0.3900 0.2133 0.050 Uiso 1 1 calc R . . . .
C19 C 0.8612(5) 0.5121(4) 0.2496(3) 0.0333(11) Uani 1 1 d . . . . .
H19 H 0.9343 0.5311 0.3026 0.040 Uiso 1 1 calc R . . . .
C20 C 0.8681(5) 0.6731(3) 0.3988(3) 0.0287(10) Uani 1 1 d . . . . .
C21 C 1.0101(5) 0.7133(4) 0.4107(3) 0.0361(11) Uani 1 1 d . . . . .
H21 H 1.0413 0.7468 0.3635 0.043 Uiso 1 1 calc R . . . .
C22 C 1.1079(5) 0.7050(4) 0.4912(4) 0.0415(13) Uani 1 1 d . . . . .
H22 H 1.2046 0.7353 0.4999 0.050 Uiso 1 1 calc R . . . .
C23 C 1.0648(6) 0.6531(4) 0.5582(4) 0.0471(14) Uani 1 1 d . . . . .
H23 H 1.1325 0.6450 0.6121 0.056 Uiso 1 1 calc R . . . .
C24 C 0.9244(6) 0.6132(5) 0.5471(4) 0.0496(15) Uani 1 1 d . . . . .
H24 H 0.8945 0.5784 0.5940 0.060 Uiso 1 1 calc R . . . .
C25 C 0.8252(6) 0.6231(4) 0.4679(3) 0.0393(12) Uani 1 1 d . . . . .
H25 H 0.7277 0.5955 0.4609 0.047 Uiso 1 1 calc R . . . .
C26 C 0.2825(6) 0.5811(4) 0.2311(4) 0.0528(15) Uani 1 1 d . . . . .
H26A H 0.3026 0.5706 0.1721 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.2510 0.6474 0.2358 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.2069 0.5281 0.2384 0.079 Uiso 1 1 calc GR . . . .
C27 C 0.4977(6) 0.4452(4) 0.3168(4) 0.0426(13) Uani 1 1 d . . . . .
H27A H 0.4221 0.3967 0.3307 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.5878 0.4430 0.3611 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.5092 0.4276 0.2568 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.4027(6) 0.5969(4) 0.4306(4) 0.0511(15) Uani 1 1 d . . . . .
H28A H 0.3678 0.6621 0.4331 0.077 Uiso 1 1 calc GR . . . .
H28B H 0.4883 0.5967 0.4792 0.077 Uiso 1 1 calc GR . . . .
H28C H 0.3282 0.5426 0.4374 0.077 Uiso 1 1 calc GR . . . .
C29 C 0.4979(8) 1.0667(5) 0.1857(5) 0.0668(19) Uani 1 1 d . . . . .
H29A H 0.4039 1.0661 0.2004 0.080 Uiso 0.5 1 calc R . P A 1
H29B H 0.4850 1.0339 0.1250 0.080 Uiso 0.5 1 calc R . P A 1
H29C H 0.5180 1.0535 0.1264 0.080 Uiso 0.5 1 calc R . P B 2
H29D H 0.3998 1.0331 0.1834 0.080 Uiso 0.5 1 calc R . P B 2
C30A C 0.584(3) 1.1748(18) 0.196(2) 0.086(7) Uani 0.4 1 d . U P C 1
H30A H 0.5774 1.2018 0.1364 0.104 Uiso 0.4 1 calc R . P C 1
H30B H 0.5426 1.2199 0.2321 0.104 Uiso 0.4 1 calc R . P C 1
C30B C 0.5038(18) 1.1707(13) 0.2015(13) 0.095(7) Uani 0.6 1 d . U P C 2
H30C H 0.4150 1.1868 0.2163 0.114 Uiso 0.6 1 calc R . P C 2
H30D H 0.5187 1.2074 0.1488 0.114 Uiso 0.6 1 calc R . P C 2
C31A C 0.729(3) 1.1743(14) 0.2387(14) 0.083(6) Uani 0.4 1 d . U P C 1
H31A H 0.7851 1.1538 0.1966 0.100 Uiso 0.4 1 calc R . P C 1
H31B H 0.7751 1.2401 0.2706 0.100 Uiso 0.4 1 calc R . P C 1
C31B C 0.6286(17) 1.1965(8) 0.2794(11) 0.086(5) Uani 0.6 1 d . . P C 2
H31C H 0.5963 1.2167 0.3331 0.104 Uiso 0.6 1 calc R . P C 2
H31D H 0.6951 1.2536 0.2663 0.104 Uiso 0.6 1 calc R . P C 2
C32 C 0.7062(9) 1.1003(5) 0.2969(6) 0.085(3) Uani 1 1 d . . . . .
H32A H 0.6783 1.1307 0.3487 0.101 Uiso 0.5 1 calc R . P C 1
H32B H 0.7960 1.0720 0.3199 0.101 Uiso 0.5 1 calc R . P C 1
H32C H 0.7903 1.1046 0.2703 0.101 Uiso 0.5 1 calc R . P C 2
H32D H 0.7371 1.0909 0.3619 0.101 Uiso 0.5 1 calc R . P C 2
C33A C 0.622(2) 0.8387(15) 0.5103(13) 0.053(5) Uani 0.38 1 d . . P D 1
H33A H 0.5340 0.8621 0.5205 0.063 Uiso 0.38 1 calc R . P D 1
H33B H 0.5974 0.7667 0.4883 0.063 Uiso 0.38 1 calc R . P D 1
C33B C 0.6006(12) 0.8864(9) 0.5163(7) 0.044(3) Uani 0.62 1 d . . P D 2
H33C H 0.5124 0.8365 0.5004 0.053 Uiso 0.62 1 calc R . P D 2
H33D H 0.5776 0.9519 0.5364 0.053 Uiso 0.62 1 calc R . P D 2
C34 C 0.7226(9) 0.8471(6) 0.5897(5) 0.073(2) Uani 1 1 d . . . . .
H34A H 0.7324 0.7799 0.6136 0.088 Uiso 0.32(14) 1 calc R . P D 1
H34B H 0.6964 0.8909 0.6347 0.088 Uiso 0.32(14) 1 calc R . P D 1
H34C H 0.7187 0.8698 0.6510 0.088 Uiso 0.68(14) 1 calc R . P D 2
H34D H 0.7131 0.7724 0.5850 0.088 Uiso 0.68(14) 1 calc R . P D 2
C35 C 0.8589(8) 0.8934(5) 0.5685(4) 0.0670(19) Uani 1 1 d . . . . .
H35A H 0.9203 0.8412 0.5630 0.080 Uiso 1 1 calc R . . . .
H35B H 0.9124 0.9454 0.6159 0.080 Uiso 1 1 calc R . . . .
C36 C 0.8133(7) 0.9400(6) 0.4810(4) 0.0646(18) Uani 1 1 d . . . . .
H36A H 0.8201 1.0142 0.4908 0.077 Uiso 1 1 calc R . . . .
H36B H 0.8755 0.9258 0.4407 0.077 Uiso 1 1 calc R . . . .
B B 0.2845(8) 0.8713(5) 0.3095(5) 0.0466(16) Uani 1 1 d . . . . .
HA H 0.182(6) 0.879(4) 0.321(4) 0.055(17) Uiso 1 1 d . . . . .
HB H 0.365(8) 0.935(6) 0.323(5) 0.09(2) Uiso 1 1 d . . . . .
HC H 0.339(6) 0.808(4) 0.348(4) 0.050(16) Uiso 1 1 d . . . . .
HD H 0.277(7) 0.847(5) 0.236(5) 0.07(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb S 2.9155(13) . ?
Yb P1 3.3025(12) . ?
Yb P2 3.1410(12) . ?
Yb O1 2.438(4) . ?
Yb O2 2.456(4) . ?
Yb N 2.469(4) . ?
Yb C1 2.755(5) . ?
Yb B 2.611(7) . ?
Yb HB 2.31(7) . ?
Yb HC 2.33(5) . ?
Yb HD 2.46(6) . ?
S P1 1.9994(17) . ?
P1 C1 1.736(4) . ?
P1 C2 1.817(5) . ?
P1 C8 1.821(5) . ?
P2 N 1.578(4) . ?
P2 C1 1.752(4) . ?
P2 C14 1.825(5) . ?
P2 C20 1.825(4) . ?
Si N 1.707(4) . ?
Si C26 1.864(6) . ?
Si C27 1.880(5) . ?
Si C28 1.864(6) . ?
O1 C29 1.448(7) . ?
O1 C32 1.402(7) . ?
O2 C33A 1.45(2) . ?
O2 C33B 1.453(11) . ?
O2 C36 1.415(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.395(7) . ?
C2 C7 1.375(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(7) . ?
C8 C13 1.394(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 C19 1.383(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(7) . ?
C20 C25 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(7) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30A 1.56(3) . ?
C29 C30B 1.395(17) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.41(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.485(18) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32 1.385(19) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32 1.575(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34 1.37(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34 1.591(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C35 1.496(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.496(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
B HA 1.07(6) . ?
B HB 1.05(7) . ?
B HC 1.16(6) . ?
B HD 1.15(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S Yb P1 36.85(3) . . ?
S Yb P2 78.69(3) . . ?
S Yb HB 116.8(17) . . ?
S Yb HC 120.8(13) . . ?
S Yb HD 83.2(16) . . ?
P1 Yb HB 145.2(17) . . ?
P1 Yb HC 153.4(14) . . ?
P1 Yb HD 120.0(16) . . ?
P2 Yb P1 56.39(3) . . ?
P2 Yb HB 157.8(18) . . ?
P2 Yb HC 115.0(14) . . ?
P2 Yb HD 133.1(16) . . ?
O1 Yb S 84.35(10) . . ?
O1 Yb P1 79.80(10) . . ?
O1 Yb P2 125.66(10) . . ?
O1 Yb O2 87.25(13) . . ?
O1 Yb N 155.35(13) . . ?
O1 Yb C1 92.27(13) . . ?
O1 Yb B 94.86(18) . . ?
O1 Yb HB 73.8(19) . . ?
O1 Yb HC 118.0(14) . . ?
O1 Yb HD 94.7(15) . . ?
O2 Yb S 153.30(10) . . ?
O2 Yb P1 116.63(10) . . ?
O2 Yb P2 85.86(10) . . ?
O2 Yb N 90.29(13) . . ?
O2 Yb C1 88.53(13) . . ?
O2 Yb B 96.7(2) . . ?
O2 Yb HB 84.7(17) . . ?
O2 Yb HC 85.5(13) . . ?
O2 Yb HD 122.8(16) . . ?
N Yb S 86.96(9) . . ?
N Yb P1 79.44(9) . . ?
N Yb P2 29.71(9) . . ?
N Yb C1 63.13(12) . . ?
N Yb B 109.79(18) . . ?
N Yb HB 130.3(19) . . ?
N Yb HC 86.2(14) . . ?
N Yb HD 107.2(15) . . ?
C1 Yb S 66.59(9) . . ?
C1 Yb P1 31.69(9) . . ?
C1 Yb P2 33.78(9) . . ?
C1 Yb HB 164.8(19) . . ?
C1 Yb HC 148.7(14) . . ?
C1 Yb HD 148.2(16) . . ?
B Yb S 109.18(17) . . ?
B Yb P1 145.68(17) . . ?
B Yb P2 139.48(15) . . ?
B Yb C1 171.32(19) . . ?
B Yb HB 23.8(19) . . ?
B Yb HC 26.3(14) . . ?
B Yb HD 26.1(16) . . ?
HB Yb HC 44(2) . . ?
HB Yb HD 42(2) . . ?
HC Yb HD 44(2) . . ?
P1 S Yb 82.15(5) . . ?
S P1 Yb 60.99(5) . . ?
C1 P1 Yb 56.50(16) . . ?
C1 P1 S 112.89(17) . . ?
C1 P1 C2 107.7(2) . . ?
C1 P1 C8 113.4(2) . . ?
C2 P1 Yb 107.71(16) . . ?
C2 P1 S 112.13(16) . . ?
C2 P1 C8 100.8(2) . . ?
C8 P1 Yb 151.42(15) . . ?
C8 P1 S 109.29(16) . . ?
N P2 Yb 50.83(13) . . ?
N P2 C1 111.0(2) . . ?
N P2 C14 110.2(2) . . ?
N P2 C20 113.0(2) . . ?
C1 P2 Yb 60.96(16) . . ?
C1 P2 C14 113.7(2) . . ?
C1 P2 C20 105.2(2) . . ?
C14 P2 Yb 139.00(15) . . ?
C20 P2 Yb 117.22(15) . . ?
C20 P2 C14 103.6(2) . . ?
N Si C26 108.9(2) . . ?
N Si C27 115.1(2) . . ?
N Si C28 109.4(2) . . ?
C26 Si C27 108.9(3) . . ?
C28 Si C26 107.4(3) . . ?
C28 Si C27 106.9(3) . . ?
C29 O1 Yb 118.7(3) . . ?
C32 O1 Yb 132.4(4) . . ?
C32 O1 C29 108.0(5) . . ?
C33A O2 Yb 115.5(8) . . ?
C33B O2 Yb 121.2(5) . . ?
C36 O2 Yb 133.0(4) . . ?
C36 O2 C33A 106.3(9) . . ?
C36 O2 C33B 105.7(6) . . ?
P2 N Yb 99.47(17) . . ?
P2 N Si 136.1(2) . . ?
Si N Yb 123.94(19) . . ?
Yb C1 H1 116.5 . . ?
P1 C1 Yb 91.81(18) . . ?
P1 C1 P2 121.8(3) . . ?
P1 C1 H1 116.5 . . ?
P2 C1 Yb 85.26(17) . . ?
P2 C1 H1 116.5 . . ?
C3 C2 P1 119.5(4) . . ?
C7 C2 P1 121.4(4) . . ?
C7 C2 C3 118.6(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(6) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P1 121.6(4) . . ?
C9 C8 C13 118.8(5) . . ?
C13 C8 P1 119.6(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P2 118.3(3) . . ?
C19 C14 P2 123.0(4) . . ?
C19 C14 C15 118.7(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 P2 123.2(4) . . ?
C21 C20 C25 119.0(4) . . ?
C25 C20 P2 117.8(4) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si C27 H27A 109.5 . . ?
Si C27 H27B 109.5 . . ?
Si C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si C28 H28A 109.5 . . ?
Si C28 H28B 109.5 . . ?
Si C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29A 112.4 . . ?
O1 C29 H29B 112.4 . . ?
O1 C29 H29C 109.0 . . ?
O1 C29 H29D 109.0 . . ?
O1 C29 C30A 96.8(10) . . ?
H29A C29 H29B 110.0 . . ?
H29C C29 H29D 107.8 . . ?
C30A C29 H29A 112.4 . . ?
C30A C29 H29B 112.4 . . ?
C30B C29 O1 113.1(8) . . ?
C30B C29 H29C 109.0 . . ?
C30B C29 H29D 109.0 . . ?
C29 C30A H30A 109.3 . . ?
C29 C30A H30B 109.3 . . ?
H30A C30A H30B 108.0 . . ?
C31A C30A C29 111.4(16) . . ?
C31A C30A H30A 109.3 . . ?
C31A C30A H30B 109.3 . . ?
C29 C30B H30C 111.1 . . ?
C29 C30B H30D 111.1 . . ?
C29 C30B C31B 103.3(10) . . ?
H30C C30B H30D 109.1 . . ?
C31B C30B H30C 111.1 . . ?
C31B C30B H30D 111.1 . . ?
C30A C31A H31A 112.4 . . ?
C30A C31A H31B 112.4 . . ?
H31A C31A H31B 110.0 . . ?
C32 C31A C30A 96.5(17) . . ?
C32 C31A H31A 112.4 . . ?
C32 C31A H31B 112.4 . . ?
C30B C31B H31C 110.1 . . ?
C30B C31B H31D 110.1 . . ?
C30B C31B C32 108.0(9) . . ?
H31C C31B H31D 108.4 . . ?
C32 C31B H31C 110.1 . . ?
C32 C31B H31D 110.1 . . ?
O1 C32 C31B 101.9(7) . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 111.4 . . ?
O1 C32 H32D 111.4 . . ?
C31A C32 O1 110.7(10) . . ?
C31A C32 H32A 109.5 . . ?
C31A C32 H32B 109.5 . . ?
C31B C32 H32C 111.4 . . ?
C31B C32 H32D 111.4 . . ?
H32A C32 H32B 108.1 . . ?
H32C C32 H32D 109.3 . . ?
O2 C33A H33A 109.1 . . ?
O2 C33A H33B 109.1 . . ?
H33A C33A H33B 107.8 . . ?
C34 C33A O2 112.5(14) . . ?
C34 C33A H33A 109.1 . . ?
C34 C33A H33B 109.1 . . ?
O2 C33B H33C 111.7 . . ?
O2 C33B H33D 111.7 . . ?
O2 C33B C34 100.5(7) . . ?
H33C C33B H33D 109.4 . . ?
C34 C33B H33C 111.7 . . ?
C34 C33B H33D 111.7 . . ?
C33A C34 H34A 110.7 . . ?
C33A C34 H34B 110.7 . . ?
C33A C34 C35 105.4(10) . . ?
C33B C34 H34C 110.9 . . ?
C33B C34 H34D 110.9 . . ?
H34A C34 H34B 108.8 . . ?
H34C C34 H34D 108.9 . . ?
C35 C34 C33B 104.2(6) . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C35 C34 H34C 110.9 . . ?
C35 C34 H34D 110.9 . . ?
C34 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C34 C35 C36 105.0(6) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
O2 C36 C35 107.3(6) . . ?
O2 C36 H36A 110.3 . . ?
O2 C36 H36B 110.3 . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
Yb B HA 178(3) . . ?
Yb B HB 62(4) . . ?
Yb B HC 63(3) . . ?
Yb B HD 70(3) . . ?
HA B HB 119(5) . . ?
HA B HC 114(4) . . ?
HA B HD 112(4) . . ?
HB B HC 104(5) . . ?
HB B HD 103(5) . . ?
HC B HD 102(4) . . ?

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
Yb P1 C1 P2 85.5(3) . . . . ?
Yb P1 C2 C3 -90.8(5) . . . . ?
Yb P1 C2 C7 96.9(5) . . . . ?
Yb P1 C8 C9 83.4(5) . . . . ?
Yb P1 C8 C13 -97.8(4) . . . . ?
Yb P2 N Si 171.7(4) . . . . ?
Yb P2 C1 P1 -89.2(3) . . . . ?
Yb P2 C14 C15 -5.5(5) . . . . ?
Yb P2 C14 C19 175.6(3) . . . . ?
Yb P2 C20 C21 -99.4(4) . . . . ?
Yb P2 C20 C25 82.9(4) . . . . ?
Yb O1 C29 C30A 176.9(12) . . . . ?
Yb O1 C29 C30B 149.7(11) . . . . ?
Yb O1 C32 C31A 159.8(13) . . . . ?
Yb O1 C32 C31B -145.3(8) . . . . ?
Yb O2 C33A C34 161.2(9) . . . . ?
Yb O2 C33B C34 139.9(5) . . . . ?
Yb O2 C36 C35 -143.4(5) . . . . ?
S P1 C1 Yb -24.42(17) . . . . ?
S P1 C1 P2 61.1(3) . . . . ?
S P1 C2 C3 -25.6(5) . . . . ?
S P1 C2 C7 162.1(4) . . . . ?
S P1 C8 C9 19.0(4) . . . . ?
S P1 C8 C13 -162.3(3) . . . . ?
P1 C2 C3 C4 -171.5(6) . . . . ?
P1 C2 C7 C6 172.5(6) . . . . ?
P1 C8 C9 C10 179.8(4) . . . . ?
P1 C8 C13 C12 -180.0(4) . . . . ?
P2 C14 C15 C16 -179.5(4) . . . . ?
P2 C14 C19 C18 178.5(4) . . . . ?
P2 C20 C21 C22 -178.7(4) . . . . ?
P2 C20 C25 C24 177.3(4) . . . . ?
O1 C29 C30A C31A 19(2) . . . . ?
O1 C29 C30B C31B 6.7(19) . . . . ?
O2 C33A C34 C35 -13.9(15) . . . . ?
O2 C33B C34 C35 30.0(8) . . . . ?
N P2 C1 Yb 9.5(2) . . . . ?
N P2 C1 P1 -79.7(3) . . . . ?
N P2 C14 C15 47.4(4) . . . . ?
N P2 C14 C19 -131.5(4) . . . . ?
N P2 C20 C21 -155.8(4) . . . . ?
N P2 C20 C25 26.5(5) . . . . ?
C1 P1 C2 C3 -150.4(5) . . . . ?
C1 P1 C2 C7 37.3(5) . . . . ?
C1 P1 C8 C9 145.9(4) . . . . ?
C1 P1 C8 C13 -35.4(4) . . . . ?
C1 P2 N Yb -10.7(2) . . . . ?
C1 P2 N Si 160.9(3) . . . . ?
C1 P2 C14 C15 -77.9(4) . . . . ?
C1 P2 C14 C19 103.2(4) . . . . ?
C1 P2 C20 C21 -34.6(5) . . . . ?
C1 P2 C20 C25 147.7(4) . . . . ?
C2 P1 C1 Yb 99.90(19) . . . . ?
C2 P1 C1 P2 -174.6(3) . . . . ?
C2 P1 C8 C9 -99.3(4) . . . . ?
C2 P1 C8 C13 79.5(4) . . . . ?
C2 C3 C4 C5 -1.8(12) . . . . ?
C3 C2 C7 C6 0.1(10) . . . . ?
C3 C4 C5 C6 1.3(12) . . . . ?
C4 C5 C6 C7 -0.1(13) . . . . ?
C5 C6 C7 C2 -0.6(12) . . . . ?
C7 C2 C3 C4 1.1(10) . . . . ?
C8 P1 C1 Yb -149.42(17) . . . . ?
C8 P1 C1 P2 -63.9(4) . . . . ?
C8 P1 C2 C3 90.6(5) . . . . ?
C8 P1 C2 C7 -81.8(5) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C8 C13 C12 -1.2(7) . . . . ?
C9 C10 C11 C12 -1.8(8) . . . . ?
C10 C11 C12 C13 1.7(8) . . . . ?
C11 C12 C13 C8 -0.2(8) . . . . ?
C13 C8 C9 C10 1.1(7) . . . . ?
C14 P2 N Yb -137.55(17) . . . . ?
C14 P2 N Si 34.1(4) . . . . ?
C14 P2 C1 Yb 134.35(17) . . . . ?
C14 P2 C1 P1 45.2(4) . . . . ?
C14 P2 C20 C21 85.0(4) . . . . ?
C14 P2 C20 C25 -92.7(4) . . . . ?
C14 C15 C16 C17 1.4(7) . . . . ?
C15 C14 C19 C18 -0.4(7) . . . . ?
C15 C16 C17 C18 -1.2(8) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C18 C19 C14 0.5(8) . . . . ?
C19 C14 C15 C16 -0.5(7) . . . . ?
C20 P2 N Yb 107.13(19) . . . . ?
C20 P2 N Si -81.2(4) . . . . ?
C20 P2 C1 Yb -113.05(18) . . . . ?
C20 P2 C1 P1 157.8(3) . . . . ?
C20 P2 C14 C15 168.6(4) . . . . ?
C20 P2 C14 C19 -10.4(4) . . . . ?
C20 C21 C22 C23 2.7(8) . . . . ?
C21 C20 C25 C24 -0.5(8) . . . . ?
C21 C22 C23 C24 -2.7(9) . . . . ?
C22 C23 C24 C25 1.2(9) . . . . ?
C23 C24 C25 C20 0.4(9) . . . . ?
C25 C20 C21 C22 -1.0(8) . . . . ?
C26 Si N Yb 47.6(3) . . . . ?
C26 Si N P2 -122.5(4) . . . . ?
C27 Si N Yb 170.2(2) . . . . ?
C27 Si N P2 0.2(4) . . . . ?
C28 Si N Yb -69.5(3) . . . . ?
C28 Si N P2 120.4(4) . . . . ?
C29 O1 C32 C31A -31.4(16) . . . . ?
C29 O1 C32 C31B 23.5(10) . . . . ?
C29 C30A C31A C32 -36(3) . . . . ?
C29 C30B C31B C32 8(2) . . . . ?
C30A C31A C32 O1 41(2) . . . . ?
C30B C31B C32 O1 -20.1(17) . . . . ?
C32 O1 C29 C30A 6.3(14) . . . . ?
C32 O1 C29 C30B -20.9(14) . . . . ?
C33A O2 C36 C35 8.9(10) . . . . ?
C33A C34 C35 C36 18.5(11) . . . . ?
C33B O2 C36 C35 38.2(8) . . . . ?
C33B C34 C35 C36 -8.6(8) . . . . ?
C34 C35 C36 O2 -16.9(8) . . . . ?
C36 O2 C33A C34 3.3(14) . . . . ?
C36 O2 C33B C34 -41.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1040817'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.25 svn.r3098 for OlexSys, GUI svn.r4951)
;
_shelxl_version_number           2014/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 B2 N O P2 S Si Y, C4 H8 O'
_chemical_formula_sum            'C36 H54 B2 N O2 P2 S Si Y'
_chemical_formula_weight         765.42
_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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.843(2)
_cell_length_b                   11.425(2)
_cell_length_c                   36.050(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.48(3)
_cell_angle_gamma                90
_cell_volume                     4019.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.1136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            37089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.741
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5148
_reflns_number_total             8503
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(H32A)=Sof(H32B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30C,H30D), C30(H30A,H30B), C31A(H31A,H31B), C31B(H31C,
 H31D), C32(H32C,H32D), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
B1 B 0.9706(5) 0.9414(6) 0.83501(13) 0.0445(14) Uani 1 1 d . . . . .
H1A H 1.076(4) 0.930(3) 0.8336(9) 0.042(10) Uiso 1 1 d . . . . .
H1B H 0.939(4) 1.009(4) 0.8549(10) 0.058(12) Uiso 1 1 d . . . . .
H1C H 0.919(4) 0.952(4) 0.8099(11) 0.060(12) Uiso 1 1 d . . . . .
H1D H 0.918(5) 0.866(5) 0.8465(12) 0.080(15) Uiso 1 1 d . . . . .
B2 B 0.6866(6) 1.1916(5) 0.83342(13) 0.0443(13) Uani 1 1 d . . . . .
H2A H 0.666(4) 1.285(4) 0.8333(11) 0.068(14) Uiso 1 1 d . . . . .
H2B H 0.580(4) 1.139(4) 0.8325(9) 0.046(11) Uiso 1 1 d . . . . .
H2C H 0.739(4) 1.159(3) 0.8071(9) 0.040(10) Uiso 1 1 d . . . . .
H2D H 0.748(4) 1.166(3) 0.8607(9) 0.042(11) Uiso 1 1 d . . . . .
C1 C 0.4649(4) 0.9066(3) 0.84513(8) 0.0274(8) Uani 1 1 d . . . . .
H1 H 0.3894 0.9585 0.8334 0.033 Uiso 1 1 calc R . . . .
C2 C 0.4333(3) 1.0619(3) 0.90541(8) 0.0276(8) Uani 1 1 d . . . . .
C3 C 0.5065(4) 1.1465(4) 0.92718(9) 0.0326(9) Uani 1 1 d . . . . .
H3 H 0.6029 1.1381 0.9331 0.039 Uiso 1 1 calc R . . . .
C4 C 0.4426(4) 1.2429(4) 0.94045(9) 0.0393(10) Uani 1 1 d . . . . .
H4 H 0.4946 1.2996 0.9555 0.047 Uiso 1 1 calc R . . . .
C5 C 0.3032(4) 1.2560(4) 0.93167(10) 0.0411(10) Uani 1 1 d . . . . .
H5 H 0.2582 1.3203 0.9415 0.049 Uiso 1 1 calc R . . . .
C6 C 0.2288(4) 1.1761(4) 0.90877(10) 0.0400(10) Uani 1 1 d . . . . .
H6 H 0.1333 1.1875 0.9019 0.048 Uiso 1 1 calc R . . . .
C7 C 0.2930(4) 1.0787(4) 0.89567(9) 0.0327(9) Uani 1 1 d . . . . .
H7 H 0.2409 1.0234 0.8800 0.039 Uiso 1 1 calc R . . . .
C8 C 0.4669(4) 0.8175(3) 0.92364(8) 0.0276(9) Uani 1 1 d . . . . .
C9 C 0.3603(4) 0.8322(4) 0.94513(9) 0.0331(9) Uani 1 1 d . . . . .
H9 H 0.3114 0.9041 0.9442 0.040 Uiso 1 1 calc R . . . .
C10 C 0.3251(4) 0.7420(4) 0.96798(9) 0.0371(10) Uani 1 1 d . . . . .
H10 H 0.2536 0.7532 0.9830 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3934(4) 0.6365(4) 0.96901(9) 0.0389(10) Uani 1 1 d . . . . .
H11 H 0.3676 0.5746 0.9843 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4993(4) 0.6207(4) 0.94785(9) 0.0374(10) Uani 1 1 d . . . . .
H12 H 0.5468 0.5481 0.9486 0.045 Uiso 1 1 calc R . . . .
C13 C 0.5360(4) 0.7111(4) 0.92549(9) 0.0336(9) Uani 1 1 d . . . . .
H13 H 0.6095 0.7001 0.9112 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3795(4) 0.6550(3) 0.84571(9) 0.0320(9) Uani 1 1 d . . . . .
C15 C 0.2563(4) 0.6850(4) 0.85835(9) 0.0364(10) Uani 1 1 d . . . . .
H15 H 0.2259 0.7640 0.8573 0.044 Uiso 1 1 calc R . . . .
C16 C 0.1783(4) 0.5987(4) 0.87253(9) 0.0413(10) Uani 1 1 d . . . . .
H16 H 0.0947 0.6189 0.8814 0.050 Uiso 1 1 calc R . . . .
C17 C 0.2211(5) 0.4849(4) 0.87382(10) 0.0488(11) Uani 1 1 d . . . . .
H17 H 0.1660 0.4263 0.8832 0.059 Uiso 1 1 calc R . . . .
C18 C 0.3444(5) 0.4539(4) 0.86158(9) 0.0479(11) Uani 1 1 d . . . . .
H18 H 0.3748 0.3749 0.8630 0.057 Uiso 1 1 calc R . . . .
C19 C 0.4227(4) 0.5400(4) 0.84720(8) 0.0388(9) Uani 1 1 d . . . . .
H19 H 0.5063 0.5195 0.8384 0.047 Uiso 1 1 calc R . . . .
C20 C 0.3833(4) 0.7698(3) 0.77772(9) 0.0317(9) Uani 1 1 d . . . . .
C21 C 0.2588(4) 0.8267(4) 0.76956(10) 0.0446(11) Uani 1 1 d . . . . .
H21 H 0.2256 0.8753 0.7878 0.054 Uiso 1 1 calc R . . . .
C22 C 0.1825(5) 0.8121(5) 0.73446(11) 0.0578(14) Uani 1 1 d . . . . .
H22 H 0.0978 0.8520 0.7285 0.069 Uiso 1 1 calc R . . . .
C23 C 0.2301(6) 0.7398(4) 0.70847(11) 0.0563(14) Uani 1 1 d . . . . .
H23 H 0.1766 0.7286 0.6848 0.068 Uiso 1 1 calc R . . . .
C24 C 0.3515(6) 0.6848(4) 0.71610(10) 0.0580(14) Uani 1 1 d . . . . .
H24 H 0.3837 0.6363 0.6977 0.070 Uiso 1 1 calc R . . . .
C25 C 0.4300(5) 0.6985(4) 0.75084(10) 0.0482(11) Uani 1 1 d . . . . .
H25 H 0.5154 0.6593 0.7561 0.058 Uiso 1 1 calc R . . . .
C26 C 0.9184(5) 0.8131(5) 0.93621(13) 0.0706(17) Uani 1 1 d . . . . .
H26A H 0.8655 0.7405 0.9325 0.106 Uiso 1 1 calc GR . . . .
H26B H 0.9808 0.8084 0.9597 0.106 Uiso 1 1 calc GR . . . .
H26C H 0.9715 0.8245 0.9153 0.106 Uiso 1 1 calc GR . . . .
C27 C 0.9010(4) 1.0773(5) 0.94188(11) 0.0554(14) Uani 1 1 d . . . . .
H27A H 0.9396 1.0901 0.9185 0.083 Uiso 1 1 calc GR . . . .
H27B H 0.9755 1.0715 0.9627 0.083 Uiso 1 1 calc GR . . . .
H27C H 0.8413 1.1431 0.9463 0.083 Uiso 1 1 calc GR . . . .
C28 C 0.7188(4) 0.9250(4) 0.98256(9) 0.0465(11) Uani 1 1 d . . . . .
H28A H 0.6486 0.9856 0.9830 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.7891 0.9347 1.0042 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.6766 0.8476 0.9835 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.6954(4) 0.9140(5) 0.74080(9) 0.0565(14) Uani 1 1 d . . . . .
H29A H 0.6912 0.8277 0.7428 0.068 Uiso 1 1 calc R . . . .
H29B H 0.7925 0.9380 0.7421 0.068 Uiso 1 1 calc R . . . .
C30 C 0.6143(6) 0.9554(5) 0.70477(10) 0.0709(16) Uani 1 1 d . . . . .
H30C H 0.6665 1.0148 0.6925 0.085 Uiso 0.538(19) 1 calc R . P A 2
H30D H 0.5925 0.8891 0.6873 0.085 Uiso 0.538(19) 1 calc R . P A 2
H30A H 0.5429 0.8978 0.6954 0.085 Uiso 0.462(19) 1 calc R . P A 1
H30B H 0.6749 0.9686 0.6853 0.085 Uiso 0.462(19) 1 calc R . P A 1
C31A C 0.4930(14) 1.0046(12) 0.7153(2) 0.055(4) Uani 0.538(19) 1 d . . P A 2
H31A H 0.4204 0.9442 0.7143 0.066 Uiso 0.538(19) 1 calc R . P A 2
H31B H 0.4599 1.0687 0.6980 0.066 Uiso 0.538(19) 1 calc R . P A 2
C31B C 0.5465(16) 1.0765(18) 0.7162(3) 0.064(5) Uani 0.462(19) 1 d . . P A 1
H31C H 0.6096 1.1435 0.7151 0.076 Uiso 0.462(19) 1 calc R . P A 1
H31D H 0.4590 1.0928 0.7002 0.076 Uiso 0.462(19) 1 calc R . P A 1
C32 C 0.5254(5) 1.0503(4) 0.75404(10) 0.0526(12) Uani 1 1 d . . . . .
H32C H 0.5604 1.1316 0.7541 0.063 Uiso 0.538(19) 1 calc R . P A 2
H32D H 0.4439 1.0481 0.7675 0.063 Uiso 0.538(19) 1 calc R . P A 2
H32A H 0.4339 1.0146 0.7543 0.063 Uiso 0.462(19) 1 calc R . P A 1
H32B H 0.5291 1.1234 0.7689 0.063 Uiso 0.462(19) 1 calc R . P A 1
C33 C 0.2638(4) 0.5972(5) 1.08827(10) 0.0514(12) Uani 1 1 d . . . . .
H33A H 0.2931 0.6727 1.1002 0.062 Uiso 1 1 calc R . . . .
H33B H 0.3304 0.5363 1.0982 0.062 Uiso 1 1 calc R . . . .
C34 C 0.1278(5) 0.5668(6) 1.09675(11) 0.089(2) Uani 1 1 d . . . . .
H34A H 0.0931 0.6279 1.1126 0.107 Uiso 1 1 calc R . . . .
H34B H 0.1298 0.4911 1.1102 0.107 Uiso 1 1 calc R . . . .
C35 C 0.0388(5) 0.5585(6) 1.05996(10) 0.0670(16) Uani 1 1 d . . . . .
H35A H -0.0211 0.4887 1.0590 0.080 Uiso 1 1 calc R . . . .
H35B H -0.0190 0.6292 1.0552 0.080 Uiso 1 1 calc R . . . .
C36 C 0.1379(4) 0.5488(5) 1.03245(10) 0.0577(14) Uani 1 1 d . . . . .
H36A H 0.1567 0.4656 1.0274 0.069 Uiso 1 1 calc R . . . .
H36B H 0.1010 0.5868 1.0086 0.069 Uiso 1 1 calc R . . . .
N N 0.6818(3) 0.9433(3) 0.89800(6) 0.0275(7) Uani 1 1 d . . . . .
O1 O 0.6315(2) 0.9693(3) 0.77070(5) 0.0365(6) Uani 1 1 d . . . . .
O2 O 0.2595(3) 0.6059(3) 1.04853(7) 0.0480(8) Uani 1 1 d . . . . .
P1 P 0.51898(9) 0.93072(9) 0.89292(2) 0.0262(2) Uani 1 1 d . . . . .
P2 P 0.47410(10) 0.76827(9) 0.82497(2) 0.0300(2) Uani 1 1 d . . . . .
S S 0.67058(10) 0.72269(10) 0.82599(3) 0.0380(2) Uani 1 1 d . . . . .
Si Si 0.79945(10) 0.93865(11) 0.93845(2) 0.0367(3) Uani 1 1 d . . . . .
Y Y 0.71605(4) 0.96998(4) 0.83499(2) 0.02839(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1A 1.05(4) . ?
B1 H1B 1.12(4) . ?
B1 H1C 0.98(4) . ?
B1 H1D 1.11(5) . ?
B1 Y 2.527(5) . ?
B2 H2A 1.09(5) . ?
B2 H2B 1.20(4) . ?
B2 H2C 1.20(3) . ?
B2 H2D 1.12(3) . ?
B2 Y 2.548(6) . ?
C1 H1 1.0000 . ?
C1 P1 1.757(3) . ?
C1 P2 1.747(4) . ?
C1 Y 2.646(4) . ?
C2 C3 1.386(5) . ?
C2 C7 1.393(5) . ?
C2 P1 1.805(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(5) . ?
C8 C13 1.390(5) . ?
C8 P1 1.819(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(5) . ?
C14 C19 1.380(6) . ?
C14 P2 1.812(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(5) . ?
C20 C25 1.389(5) . ?
C20 P2 1.817(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.347(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 Si 1.859(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 Si 1.869(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 Si 1.874(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.509(6) . ?
C29 O1 1.460(4) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31A 1.416(12) . ?
C30 C31B 1.613(18) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32 1.487(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32 1.437(10) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O1 1.464(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.454(6) . ?
C33 O2 1.431(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.495(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.483(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O2 1.419(5) . ?
N P1 1.596(3) . ?
N Si 1.741(3) . ?
N Y 2.359(2) . ?
O1 Y 2.358(2) . ?
P1 Y 3.0629(12) . ?
P2 S 1.9986(14) . ?
P2 Y 3.2999(12) . ?
S Y 2.8724(13) . ?
Y H1B 2.27(4) . ?
Y H1C 2.31(4) . ?
Y H1D 2.30(5) . ?
Y H2B 2.34(4) . ?
Y H2C 2.40(4) . ?
Y H2D 2.43(4) . ?

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
H1A B1 H1B 118(3) . . ?
H1A B1 H1C 111(3) . . ?
H1A B1 H1D 115(3) . . ?
H1B B1 H1C 110(3) . . ?
H1B B1 H1D 97(3) . . ?
H1C B1 H1D 104(3) . . ?
Y B1 H1A 177.3(17) . . ?
Y B1 H1B 64(2) . . ?
Y B1 H1C 66(2) . . ?
Y B1 H1D 66(3) . . ?
H2A B2 H2B 110(3) . . ?
H2A B2 H2C 114(3) . . ?
H2A B2 H2D 110(3) . . ?
H2B B2 H2C 106(2) . . ?
H2B B2 H2D 105(3) . . ?
H2C B2 H2D 112(3) . . ?
Y B2 H2A 176(2) . . ?
Y B2 H2B 66(2) . . ?
Y B2 H2C 69.2(19) . . ?
Y B2 H2D 71(2) . . ?
P1 C1 H1 115.8 . . ?
P1 C1 Y 85.62(14) . . ?
P2 C1 H1 115.8 . . ?
P2 C1 P1 121.6(2) . . ?
P2 C1 Y 95.17(14) . . ?
Y C1 H1 115.8 . . ?
C3 C2 C7 118.2(4) . . ?
C3 C2 P1 119.7(3) . . ?
C7 C2 P1 122.1(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P1 123.0(3) . . ?
C13 C8 C9 118.5(3) . . ?
C13 C8 P1 118.5(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C15 C14 P2 118.4(3) . . ?
C19 C14 C15 119.9(4) . . ?
C19 C14 P2 121.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 120.3(4) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C25 119.4(3) . . ?
C21 C20 P2 121.1(3) . . ?
C25 C20 P2 118.8(3) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.9(4) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si C27 H27A 109.5 . . ?
Si C27 H27B 109.5 . . ?
Si C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si C28 H28A 109.5 . . ?
Si C28 H28B 109.5 . . ?
Si C28 H28C 109.5 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
O1 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
O1 C29 C30 105.7(4) . . ?
C29 C30 H30C 110.7 . . ?
C29 C30 H30D 110.7 . . ?
C29 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
C29 C30 C31B 103.8(5) . . ?
H30C C30 H30D 108.8 . . ?
H30A C30 H30B 109.0 . . ?
C31A C30 C29 105.3(4) . . ?
C31A C30 H30C 110.7 . . ?
C31A C30 H30D 110.7 . . ?
C31B C30 H30A 111.0 . . ?
C31B C30 H30B 111.0 . . ?
C30 C31A H31A 110.1 . . ?
C30 C31A H31B 110.1 . . ?
C30 C31A C32 107.8(8) . . ?
H31A C31A H31B 108.5 . . ?
C32 C31A H31A 110.1 . . ?
C32 C31A H31B 110.1 . . ?
C30 C31B H31C 111.7 . . ?
C30 C31B H31D 111.7 . . ?
H31C C31B H31D 109.5 . . ?
C32 C31B C30 100.4(9) . . ?
C32 C31B H31C 111.7 . . ?
C32 C31B H31D 111.7 . . ?
C31A C32 H32C 111.3 . . ?
C31A C32 H32D 111.3 . . ?
C31B C32 H32A 109.7 . . ?
C31B C32 H32B 109.7 . . ?
C31B C32 O1 109.7(6) . . ?
H32C C32 H32D 109.2 . . ?
H32A C32 H32B 108.2 . . ?
O1 C32 C31A 102.6(5) . . ?
O1 C32 H32C 111.3 . . ?
O1 C32 H32D 111.3 . . ?
O1 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
O2 C33 H33A 110.0 . . ?
O2 C33 H33B 110.0 . . ?
O2 C33 C34 108.6(3) . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
C33 C34 C35 106.2(3) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
C34 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C36 C35 C34 103.7(4) . . ?
C36 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
O2 C36 C35 106.6(3) . . ?
O2 C36 H36A 110.4 . . ?
O2 C36 H36B 110.4 . . ?
P1 N Si 129.92(15) . . ?
P1 N Y 99.70(12) . . ?
Si N Y 130.38(14) . . ?
C29 O1 C32 108.9(3) . . ?
C29 O1 Y 126.6(2) . . ?
C32 O1 Y 122.9(2) . . ?
C36 O2 C33 106.9(3) . . ?
C1 P1 C2 106.42(16) . . ?
C1 P1 C8 114.34(17) . . ?
C1 P1 Y 59.48(12) . . ?
C2 P1 C8 105.11(16) . . ?
C2 P1 Y 113.98(11) . . ?
C8 P1 Y 140.61(13) . . ?
N P1 C1 107.32(15) . . ?
N P1 C2 113.07(17) . . ?
N P1 C8 110.64(16) . . ?
N P1 Y 49.39(9) . . ?
C1 P2 C14 114.67(17) . . ?
C1 P2 C20 109.59(17) . . ?
C1 P2 S 109.29(13) . . ?
C1 P2 Y 53.01(12) . . ?
C14 P2 C20 100.21(17) . . ?
C14 P2 S 110.76(14) . . ?
C14 P2 Y 148.89(11) . . ?
C20 P2 S 112.10(13) . . ?
C20 P2 Y 110.82(13) . . ?
S P2 Y 59.81(4) . . ?
P2 S Y 83.22(5) . . ?
C26 Si C27 108.8(2) . . ?
C26 Si C28 108.1(2) . . ?
C27 Si C28 107.2(2) . . ?
N Si C26 109.92(19) . . ?
N Si C27 108.76(17) . . ?
N Si C28 113.86(15) . . ?
B1 Y H1B 26.4(11) . . ?
B1 Y H1C 22.9(10) . . ?
B1 Y H1D 26.1(13) . . ?
B1 Y B2 103.8(2) . . ?
B1 Y H2B 131.8(11) . . ?
B1 Y H2C 88.3(9) . . ?
B1 Y H2D 92.4(9) . . ?
B1 Y C1 155.32(17) . . ?
B1 Y P1 134.18(12) . . ?
B1 Y P2 127.68(15) . . ?
B1 Y S 90.73(15) . . ?
H1B Y H1C 44.5(13) . . ?
H1B Y H1D 42.8(16) . . ?
H1B Y H2B 112.0(16) . . ?
H1B Y H2C 79.4(14) . . ?
H1B Y H2D 68.1(15) . . ?
H1C Y H1D 41.9(15) . . ?
H1C Y H2B 125.1(15) . . ?
H1C Y H2C 77.4(14) . . ?
H1C Y H2D 98.9(14) . . ?
H1D Y H2B 154.8(17) . . ?
H1D Y H2C 114.3(16) . . ?
H1D Y H2D 109.9(16) . . ?
B2 Y H1B 85.1(12) . . ?
B2 Y H1C 100.4(12) . . ?
B2 Y H1D 127.5(14) . . ?
B2 Y H2B 28.1(10) . . ?
B2 Y H2C 27.8(8) . . ?
B2 Y H2D 25.9(8) . . ?
B2 Y C1 99.74(16) . . ?
B2 Y P1 94.61(13) . . ?
B2 Y P2 127.81(13) . . ?
B2 Y S 163.58(13) . . ?
H2B Y H2C 47.8(12) . . ?
H2B Y H2D 45.5(13) . . ?
H2C Y H2D 46.9(11) . . ?
C1 Y H1B 153.5(9) . . ?
C1 Y H1C 154.6(11) . . ?
C1 Y H1D 129.3(14) . . ?
C1 Y H2B 72.1(10) . . ?
C1 Y H2C 116.3(9) . . ?
C1 Y H2D 106.0(8) . . ?
C1 Y P1 34.90(7) . . ?
C1 Y P2 31.83(8) . . ?
C1 Y S 67.17(8) . . ?
N Y B1 104.41(13) . . ?
N Y H1B 88.6(9) . . ?
N Y H1C 127.2(10) . . ?
N Y H1D 89.3(11) . . ?
N Y B2 96.88(14) . . ?
N Y H2B 89.5(8) . . ?
N Y H2C 123.5(8) . . ?
N Y H2D 77.3(8) . . ?
N Y C1 65.07(10) . . ?
N Y P1 30.91(7) . . ?
N Y P2 79.84(8) . . ?
N Y S 86.66(8) . . ?
O1 Y B1 102.87(12) . . ?
O1 Y H1B 121.0(9) . . ?
O1 Y H1C 80.1(10) . . ?
O1 Y H1D 111.2(11) . . ?
O1 Y B2 87.52(13) . . ?
O1 Y H2B 80.7(8) . . ?
O1 Y H2C 68.4(8) . . ?
O1 Y H2D 112.9(9) . . ?
O1 Y C1 85.33(9) . . ?
O1 Y N 150.41(9) . . ?
O1 Y P1 119.74(6) . . ?
O1 Y P2 74.52(7) . . ?
O1 Y S 81.73(8) . . ?
P1 Y H1B 119.2(9) . . ?
P1 Y H1C 155.8(10) . . ?
P1 Y H1D 114.1(12) . . ?
P1 Y H2B 74.8(9) . . ?
P1 Y H2C 121.3(9) . . ?
P1 Y H2D 86.3(8) . . ?
P1 Y P2 57.33(3) . . ?
P2 Y H1B 146.0(11) . . ?
P2 Y H1C 123.1(11) . . ?
P2 Y H1D 104.7(14) . . ?
P2 Y H2B 99.9(11) . . ?
P2 Y H2C 133.4(8) . . ?
P2 Y H2D 137.8(8) . . ?
S Y H1B 111.1(12) . . ?
S Y H1C 90.0(11) . . ?
S Y H1D 68.4(14) . . ?
S Y H2B 136.6(11) . . ?
S Y H2C 149.0(8) . . ?
S Y H2D 163.9(8) . . ?
S Y P1 80.20(3) . . ?
S Y P2 36.97(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C2 C7 C6 -2.2(5) . . . . ?
C3 C2 P1 C1 -135.3(3) . . . . ?
C3 C2 P1 C8 103.0(3) . . . . ?
C3 C2 P1 N -17.8(3) . . . . ?
C3 C2 P1 Y -72.0(3) . . . . ?
C3 C4 C5 C6 -2.4(6) . . . . ?
C4 C5 C6 C7 2.9(6) . . . . ?
C5 C6 C7 C2 -0.6(5) . . . . ?
C7 C2 C3 C4 2.7(5) . . . . ?
C7 C2 P1 C1 48.4(3) . . . . ?
C7 C2 P1 C8 -73.2(3) . . . . ?
C7 C2 P1 N 166.0(3) . . . . ?
C7 C2 P1 Y 111.8(3) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C9 C8 C13 C12 0.6(5) . . . . ?
C9 C8 P1 C1 -104.0(3) . . . . ?
C9 C8 P1 C2 12.3(3) . . . . ?
C9 C8 P1 N 134.7(3) . . . . ?
C9 C8 P1 Y -174.9(2) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C8 -0.7(6) . . . . ?
C13 C8 C9 C10 0.4(5) . . . . ?
C13 C8 P1 C1 75.4(3) . . . . ?
C13 C8 P1 C2 -168.3(3) . . . . ?
C13 C8 P1 N -45.9(3) . . . . ?
C13 C8 P1 Y 4.5(4) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C14 C19 C18 -0.6(5) . . . . ?
C15 C14 P2 C1 35.4(3) . . . . ?
C15 C14 P2 C20 -81.8(3) . . . . ?
C15 C14 P2 S 159.7(2) . . . . ?
C15 C14 P2 Y 94.0(3) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C14 1.1(5) . . . . ?
C19 C14 C15 C16 0.3(5) . . . . ?
C19 C14 P2 C1 -148.4(3) . . . . ?
C19 C14 P2 C20 94.4(3) . . . . ?
C19 C14 P2 S -24.1(3) . . . . ?
C19 C14 P2 Y -89.7(4) . . . . ?
C20 C21 C22 C23 1.2(7) . . . . ?
C21 C20 C25 C24 -0.1(6) . . . . ?
C21 C20 P2 C1 -41.7(4) . . . . ?
C21 C20 P2 C14 79.2(4) . . . . ?
C21 C20 P2 S -163.2(3) . . . . ?
C21 C20 P2 Y -98.5(3) . . . . ?
C21 C22 C23 C24 -1.6(7) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C23 C24 C25 C20 -0.3(7) . . . . ?
C25 C20 C21 C22 -0.3(6) . . . . ?
C25 C20 P2 C1 147.8(3) . . . . ?
C25 C20 P2 C14 -91.2(3) . . . . ?
C25 C20 P2 S 26.3(4) . . . . ?
C25 C20 P2 Y 91.1(3) . . . . ?
C29 C30 C31A C32 28.9(12) . . . . ?
C29 C30 C31B C32 -33.2(12) . . . . ?
C30 C29 O1 C32 -5.5(5) . . . . ?
C30 C29 O1 Y -170.9(3) . . . . ?
C30 C31A C32 O1 -31.9(11) . . . . ?
C30 C31B C32 O1 30.9(13) . . . . ?
C31A C32 O1 C29 22.1(8) . . . . ?
C31A C32 O1 Y -171.8(7) . . . . ?
C31B C32 O1 C29 -17.8(11) . . . . ?
C31B C32 O1 Y 148.3(10) . . . . ?
C33 C34 C35 C36 16.8(7) . . . . ?
C34 C33 O2 C36 -16.9(6) . . . . ?
C34 C35 C36 O2 -27.5(6) . . . . ?
C35 C36 O2 C33 27.8(5) . . . . ?
O1 C29 C30 C31A -14.4(9) . . . . ?
O1 C29 C30 C31B 23.6(9) . . . . ?
O2 C33 C34 C35 -0.6(6) . . . . ?
P1 C1 P2 C14 58.4(3) . . . . ?
P1 C1 P2 C20 170.2(2) . . . . ?
P1 C1 P2 S -66.6(2) . . . . ?
P1 C1 P2 Y -88.0(2) . . . . ?
P1 C2 C3 C4 -173.7(3) . . . . ?
P1 C2 C7 C6 174.1(3) . . . . ?
P1 C8 C9 C10 179.8(3) . . . . ?
P1 C8 C13 C12 -178.8(3) . . . . ?
P1 N Si C26 117.8(3) . . . . ?
P1 N Si C27 -123.2(3) . . . . ?
P1 N Si C28 -3.7(3) . . . . ?
P2 C1 P1 C2 -158.1(2) . . . . ?
P2 C1 P1 C8 -42.5(3) . . . . ?
P2 C1 P1 N 80.6(3) . . . . ?
P2 C1 P1 Y 93.4(2) . . . . ?
P2 C14 C15 C16 176.6(3) . . . . ?
P2 C14 C19 C18 -176.8(3) . . . . ?
P2 C20 C21 C22 -170.7(3) . . . . ?
P2 C20 C25 C24 170.5(3) . . . . ?
Si N P1 C1 -165.5(2) . . . . ?
Si N P1 C2 77.4(3) . . . . ?
Si N P1 C8 -40.2(3) . . . . ?
Si N P1 Y 179.9(3) . . . . ?
Y C1 P1 C2 108.54(14) . . . . ?
Y C1 P1 C8 -135.89(15) . . . . ?
Y C1 P1 N -12.78(16) . . . . ?
Y C1 P2 C14 146.47(14) . . . . ?
Y C1 P2 C20 -101.79(16) . . . . ?
Y C1 P2 S 21.43(12) . . . . ?
Y N P1 C1 14.53(18) . . . . ?
Y N P1 C2 -102.51(14) . . . . ?
Y N P1 C8 139.90(14) . . . . ?
Y N Si C26 -62.3(3) . . . . ?
Y N Si C27 56.7(3) . . . . ?
Y N Si C28 176.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1040818'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 B2 N O P2 S Si Sm'
_chemical_formula_sum            'C32 H46 B2 N O P2 S Si Sm'
_chemical_formula_weight         754.76
_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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8630(5)
_cell_length_b                   14.1648(5)
_cell_length_c                   15.3321(6)
_cell_angle_alpha                107.559(3)
_cell_angle_beta                 106.975(3)
_cell_angle_gamma                96.833(3)
_cell_volume                     2480.80(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27675
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      1.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.8921
_exptl_absorpt_correction_T_min  0.7433
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20469
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7858
_reflns_number_total             9205
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         0.656
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9205
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1B
 1.05 with sigma of 0.02
3. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(H31A)=Sof(H31B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C29(H29C,H29D), C29(H29A,H29B), C30A(H30A,H30B), C30B(H30C,H30D), C31(H31C,
 H31D), C31(H31A,H31B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sm Sm 0.89703(2) 0.61848(2) 0.70873(2) 0.03930(8) Uani 1 1 d . . . . .
S S 0.81818(9) 0.62938(7) 0.51586(8) 0.0430(2) Uani 1 1 d . . . . .
P1 P 0.74795(8) 0.77388(7) 0.75328(7) 0.0370(2) Uani 1 1 d . . . . .
P2 P 0.83890(8) 0.77832(7) 0.58642(8) 0.0371(2) Uani 1 1 d . . . . .
Si Si 0.62340(11) 0.57928(9) 0.75180(10) 0.0482(3) Uani 1 1 d . . . . .
O1 O 1.0735(2) 0.6740(2) 0.6876(2) 0.0520(8) Uani 1 1 d . . . . .
N N 0.7320(3) 0.6568(2) 0.7418(2) 0.0397(7) Uani 1 1 d . . . . .
C1 C 0.8534(3) 0.8038(3) 0.7081(3) 0.0383(8) Uani 1 1 d . . . . .
H1 H 0.9150 0.8635 0.7549 0.046 Uiso 1 1 calc R . . . .
C2 C 0.7992(3) 0.8599(3) 0.8796(3) 0.0438(9) Uani 1 1 d . . . . .
C3 C 0.8095(4) 0.8203(4) 0.9533(3) 0.0524(10) Uani 1 1 d . . . . .
H3 H 0.7918 0.7488 0.9378 0.063 Uiso 1 1 calc R . . . .
C4 C 0.8458(4) 0.8856(4) 1.0507(4) 0.0612(13) Uani 1 1 d . . . . .
H4 H 0.8511 0.8586 1.1011 0.073 Uiso 1 1 calc R . . . .
C5 C 0.8739(4) 0.9889(5) 1.0730(4) 0.0664(14) Uani 1 1 d . . . . .
H5 H 0.8976 1.0332 1.1390 0.080 Uiso 1 1 calc R . . . .
C6 C 0.8680(4) 1.0291(4) 1.0003(4) 0.0665(15) Uani 1 1 d . . . . .
H6 H 0.8893 1.1005 1.0166 0.080 Uiso 1 1 calc R . . . .
C7 C 0.8306(4) 0.9644(3) 0.9028(4) 0.0545(11) Uani 1 1 d . . . . .
H7 H 0.8267 0.9916 0.8527 0.065 Uiso 1 1 calc R . . . .
C8 C 0.6164(3) 0.8007(3) 0.6946(3) 0.0408(8) Uani 1 1 d . . . . .
C9 C 0.5546(3) 0.7364(3) 0.5989(3) 0.0467(9) Uani 1 1 d . . . . .
H9 H 0.5812 0.6804 0.5681 0.056 Uiso 1 1 calc R . . . .
C10 C 0.4543(4) 0.7541(4) 0.5488(4) 0.0553(11) Uani 1 1 d . . . . .
H10 H 0.4129 0.7104 0.4837 0.066 Uiso 1 1 calc R . . . .
C11 C 0.4148(4) 0.8346(4) 0.5930(4) 0.0599(12) Uani 1 1 d . . . . .
H11 H 0.3465 0.8467 0.5583 0.072 Uiso 1 1 calc R . . . .
C12 C 0.4745(4) 0.8977(4) 0.6878(4) 0.0600(13) Uani 1 1 d . . . . .
H12 H 0.4463 0.9527 0.7182 0.072 Uiso 1 1 calc R . . . .
C13 C 0.5755(4) 0.8820(3) 0.7394(4) 0.0479(10) Uani 1 1 d . . . . .
H13 H 0.6163 0.9261 0.8045 0.058 Uiso 1 1 calc R . . . .
C14 C 0.9632(3) 0.8555(3) 0.5888(3) 0.0420(9) Uani 1 1 d . . . . .
C15 C 1.0163(3) 0.8167(4) 0.5231(3) 0.0466(9) Uani 1 1 d . . . . .
H15 H 0.9911 0.7478 0.4802 0.056 Uiso 1 1 calc R . . . .
C16 C 1.1067(4) 0.8798(4) 0.5205(4) 0.0566(12) Uani 1 1 d . . . . .
H16 H 1.1431 0.8535 0.4758 0.068 Uiso 1 1 calc R . . . .
C17 C 1.1433(4) 0.9796(4) 0.5823(4) 0.0590(12) Uani 1 1 d . . . . .
H17 H 1.2044 1.0218 0.5794 0.071 Uiso 1 1 calc R . . . .
C18 C 1.0931(4) 1.0189(4) 0.6480(4) 0.0558(11) Uani 1 1 d . . . . .
H18 H 1.1203 1.0875 0.6915 0.067 Uiso 1 1 calc R . . . .
C19 C 1.0006(4) 0.9569(3) 0.6508(4) 0.0495(10) Uani 1 1 d . . . . .
H19 H 0.9639 0.9842 0.6950 0.059 Uiso 1 1 calc R . . . .
C20 C 0.7279(3) 0.8233(3) 0.5162(3) 0.0431(9) Uani 1 1 d . . . . .
C21 C 0.6657(3) 0.7656(4) 0.4191(3) 0.0477(10) Uani 1 1 d . . . . .
H21 H 0.6790 0.7011 0.3895 0.057 Uiso 1 1 calc R . . . .
C22 C 0.5845(4) 0.8021(4) 0.3656(4) 0.0615(12) Uani 1 1 d . . . . .
H22 H 0.5408 0.7621 0.2998 0.074 Uiso 1 1 calc R . . . .
C23 C 0.5673(4) 0.8969(4) 0.4084(4) 0.0619(13) Uani 1 1 d . . . . .
H23 H 0.5127 0.9226 0.3712 0.074 Uiso 1 1 calc R . . . .
C24 C 0.6285(4) 0.9549(4) 0.5046(4) 0.0584(12) Uani 1 1 d . . . . .
H24 H 0.6151 1.0196 0.5334 0.070 Uiso 1 1 calc R . . . .
C25 C 0.7101(4) 0.9184(3) 0.5595(4) 0.0476(10) Uani 1 1 d . . . . .
H25 H 0.7528 0.9582 0.6256 0.057 Uiso 1 1 calc R . . . .
C26 C 0.5274(6) 0.4957(5) 0.6285(5) 0.090(2) Uani 1 1 d . . . . .
H26A H 0.4821 0.5356 0.5977 0.135 Uiso 1 1 calc GR . . . .
H26B H 0.4783 0.4409 0.6340 0.135 Uiso 1 1 calc GR . . . .
H26C H 0.5709 0.4663 0.5887 0.135 Uiso 1 1 calc GR . . . .
C27 C 0.5397(4) 0.6519(4) 0.8162(5) 0.0636(13) Uani 1 1 d . . . . .
H27A H 0.5896 0.7014 0.8792 0.095 Uiso 1 1 calc GR . . . .
H27B H 0.4863 0.6049 0.8266 0.095 Uiso 1 1 calc GR . . . .
H27C H 0.4992 0.6876 0.7765 0.095 Uiso 1 1 calc GR . . . .
C28 C 0.6837(6) 0.4998(5) 0.8210(6) 0.086(2) Uani 1 1 d . . . . .
H28A H 0.7242 0.4575 0.7862 0.129 Uiso 1 1 calc GR . . . .
H28B H 0.6235 0.4561 0.8275 0.129 Uiso 1 1 calc GR . . . .
H28C H 0.7351 0.5439 0.8859 0.129 Uiso 1 1 calc GR . . . .
C29 C 1.1648(4) 0.7599(4) 0.7549(4) 0.0680(15) Uani 1 1 d . . . . .
H29C H 1.1644 0.7773 0.8224 0.082 Uiso 0.58(4) 1 calc R . P A 2
H29D H 1.1602 0.8204 0.7357 0.082 Uiso 0.58(4) 1 calc R . P A 2
H29A H 1.1395 0.8241 0.7613 0.082 Uiso 0.42(4) 1 calc R . P A 1
H29B H 1.1898 0.7539 0.8201 0.082 Uiso 0.42(4) 1 calc R . P A 1
C30A C 1.2672(9) 0.7226(14) 0.7465(12) 0.061(4) Uani 0.58(4) 1 d . . P A 2
H30A H 1.3290 0.7800 0.7604 0.073 Uiso 0.58(4) 1 calc R . P A 2
H30B H 1.2919 0.6869 0.7927 0.073 Uiso 0.58(4) 1 calc R . P A 2
C30B C 1.2522(15) 0.7606(18) 0.7196(17) 0.063(6) Uani 0.42(4) 1 d . . P A 1
H30C H 1.3243 0.7783 0.7736 0.076 Uiso 0.42(4) 1 calc R . P A 1
H30D H 1.2529 0.8112 0.6870 0.076 Uiso 0.42(4) 1 calc R . P A 1
C31 C 1.2341(4) 0.6531(5) 0.6462(4) 0.0668(14) Uani 1 1 d . . . . .
H31C H 1.2747 0.5977 0.6424 0.080 Uiso 0.58(4) 1 calc R . P A 2
H31D H 1.2500 0.6896 0.6041 0.080 Uiso 0.58(4) 1 calc R . P A 2
H31A H 1.2557 0.6557 0.5900 0.080 Uiso 0.42(4) 1 calc R . P A 1
H31B H 1.2775 0.6116 0.6775 0.080 Uiso 0.42(4) 1 calc R . P A 1
C32 C 1.1117(4) 0.6114(4) 0.6153(4) 0.0561(12) Uani 1 1 d . . . . .
H32A H 1.0726 0.6138 0.5503 0.067 Uiso 1 1 calc R . . . .
H32B H 1.0970 0.5399 0.6118 0.067 Uiso 1 1 calc R . . . .
B1 B 0.8494(5) 0.4219(4) 0.6286(4) 0.0536(12) Uani 1 1 d D . . . .
B2 B 1.0206(6) 0.6617(6) 0.8873(5) 0.0692(17) Uani 1 1 d . . . . .
H1A H 0.833(5) 0.336(4) 0.593(4) 0.070(16) Uiso 1 1 d . . . . .
H1B H 0.857(7) 0.442(6) 0.703(2) 0.13(3) Uiso 1 1 d D . . . .
H1C H 0.787(7) 0.451(6) 0.596(5) 0.11(2) Uiso 1 1 d . . . . .
H1D H 0.927(6) 0.459(6) 0.625(5) 0.11(2) Uiso 1 1 d . . . . .
H2A H 0.991(4) 0.739(4) 0.864(4) 0.063(15) Uiso 1 1 d . . . . .
H2B H 0.926(4) 0.609(4) 0.861(4) 0.053(13) Uiso 1 1 d . . . . .
H2C H 1.056(7) 0.605(7) 0.824(6) 0.13(3) Uiso 1 1 d . . . . .
H2D H 1.063(6) 0.673(5) 0.950(5) 0.09(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm S 2.8911(11) . ?
Sm P1 3.1386(10) . ?
Sm P2 3.3687(11) . ?
Sm O1 2.456(3) . ?
Sm N 2.407(3) . ?
Sm C1 2.751(4) . ?
Sm B1 2.593(5) . ?
Sm B2 2.572(6) . ?
Sm H1B 2.46(9) . ?
Sm H1C 2.43(7) . ?
Sm H1D 2.37(8) . ?
Sm H2A 2.33(5) . ?
Sm H2B 2.30(5) . ?
Sm H2C 2.35(9) . ?
S P2 2.0033(14) . ?
P1 N 1.596(3) . ?
P1 C1 1.757(4) . ?
P1 C2 1.819(4) . ?
P1 C8 1.813(4) . ?
P2 C1 1.738(4) . ?
P2 C14 1.810(4) . ?
P2 C20 1.827(4) . ?
Si N 1.744(4) . ?
Si C26 1.855(6) . ?
Si C27 1.861(5) . ?
Si C28 1.855(6) . ?
O1 C29 1.456(6) . ?
O1 C32 1.445(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.387(7) . ?
C2 C7 1.392(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(6) . ?
C8 C13 1.396(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(6) . ?
C14 C19 1.394(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.412(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(6) . ?
C20 C25 1.390(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(7) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30A 1.501(13) . ?
C29 C30B 1.383(16) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31 1.456(13) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31 1.538(19) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.491(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
B1 H1A 1.14(6) . ?
B1 H1B 1.06(2) . ?
B1 H1C 1.01(8) . ?
B1 H1D 1.10(8) . ?
B2 H2A 1.32(6) . ?
B2 H2B 1.24(5) . ?
B2 H2C 1.28(9) . ?
B2 H2D 0.91(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S Sm P1 83.39(3) . . ?
S Sm P2 36.32(3) . . ?
S Sm H1B 111.4(9) . . ?
S Sm H1C 72.1(18) . . ?
S Sm H1D 83.6(18) . . ?
S Sm H2A 133.7(14) . . ?
S Sm H2B 169.2(13) . . ?
S Sm H2C 142(2) . . ?
P1 Sm P2 57.20(3) . . ?
P1 Sm H1B 124.4(18) . . ?
P1 Sm H1C 113(2) . . ?
P1 Sm H1D 153.8(19) . . ?
P1 Sm H2A 71.5(14) . . ?
P1 Sm H2B 88.6(13) . . ?
P1 Sm H2C 125(2) . . ?
P2 Sm H1B 145.7(13) . . ?
P2 Sm H1C 105.6(19) . . ?
P2 Sm H1D 118.1(18) . . ?
P2 Sm H2A 98.4(14) . . ?
P2 Sm H2B 141.0(12) . . ?
P2 Sm H2C 136(2) . . ?
O1 Sm S 78.55(8) . . ?
O1 Sm P1 119.86(8) . . ?
O1 Sm P2 76.11(9) . . ?
O1 Sm C1 87.03(11) . . ?
O1 Sm B1 104.52(16) . . ?
O1 Sm B2 84.21(19) . . ?
O1 Sm H1B 115.6(19) . . ?
O1 Sm H1C 115.1(19) . . ?
O1 Sm H1D 79.5(19) . . ?
O1 Sm H2A 81.2(13) . . ?
O1 Sm H2B 111.8(13) . . ?
O1 Sm H2C 66(2) . . ?
N Sm S 93.14(8) . . ?
N Sm P1 29.91(8) . . ?
N Sm P2 80.11(8) . . ?
N Sm O1 149.76(11) . . ?
N Sm C1 63.20(11) . . ?
N Sm B1 104.28(16) . . ?
N Sm B2 96.33(18) . . ?
N Sm H1B 94.6(19) . . ?
N Sm H1C 89.1(19) . . ?
N Sm H1D 128.9(19) . . ?
N Sm H2A 84.1(13) . . ?
N Sm H2B 76.4(13) . . ?
N Sm H2C 124(2) . . ?
C1 Sm S 66.40(9) . . ?
C1 Sm P1 33.92(8) . . ?
C1 Sm P2 30.95(9) . . ?
C1 Sm H1B 157(2) . . ?
C1 Sm H1C 127.4(19) . . ?
C1 Sm H1D 149.1(19) . . ?
C1 Sm H2A 71.4(14) . . ?
C1 Sm H2B 110.0(13) . . ?
C1 Sm H2C 122(2) . . ?
B1 Sm S 88.62(14) . . ?
B1 Sm P1 131.97(14) . . ?
B1 Sm P2 124.62(14) . . ?
B1 Sm C1 150.11(16) . . ?
B1 Sm H1B 24.1(5) . . ?
B1 Sm H1C 23.0(19) . . ?
B1 Sm H1D 25.1(19) . . ?
B1 Sm H2A 136.9(14) . . ?
B1 Sm H2B 91.4(12) . . ?
B1 Sm H2C 88(2) . . ?
B2 Sm S 159.57(19) . . ?
B2 Sm P1 95.95(16) . . ?
B2 Sm P2 128.28(18) . . ?
B2 Sm C1 102.08(19) . . ?
B2 Sm B1 106.4(2) . . ?
B2 Sm H1B 85.9(11) . . ?
B2 Sm H1C 126.0(19) . . ?
B2 Sm H1D 104.1(18) . . ?
B2 Sm H2A 30.7(14) . . ?
B2 Sm H2B 28.7(12) . . ?
B2 Sm H2C 30(2) . . ?
H1B Sm H1C 40(2) . . ?
H1B Sm H1D 42(2) . . ?
H1B Sm H2A 114.9(16) . . ?
H1B Sm H2B 67.6(14) . . ?
H1B Sm H2C 75(3) . . ?
H1C Sm H1D 41(2) . . ?
H1C Sm H2A 154(2) . . ?
H1C Sm H2B 105(2) . . ?
H1C Sm H2C 111(3) . . ?
H1D Sm H2A 132(2) . . ?
H1D Sm H2B 101(2) . . ?
H1D Sm H2C 78(3) . . ?
H2A Sm H2B 48.9(18) . . ?
H2A Sm H2C 55(3) . . ?
H2B Sm H2C 49(3) . . ?
P2 S Sm 84.93(5) . . ?
N P1 Sm 48.76(12) . . ?
N P1 C1 108.24(18) . . ?
N P1 C2 113.4(2) . . ?
N P1 C8 110.66(18) . . ?
C1 P1 Sm 60.87(12) . . ?
C1 P1 C2 104.2(2) . . ?
C1 P1 C8 113.67(19) . . ?
C2 P1 Sm 113.33(14) . . ?
C8 P1 Sm 139.86(14) . . ?
C8 P1 C2 106.56(19) . . ?
S P2 Sm 58.75(4) . . ?
C1 P2 Sm 54.50(13) . . ?
C1 P2 S 111.26(14) . . ?
C1 P2 C14 105.17(19) . . ?
C1 P2 C20 116.21(19) . . ?
C14 P2 Sm 112.70(13) . . ?
C14 P2 S 113.53(14) . . ?
C14 P2 C20 102.15(19) . . ?
C20 P2 Sm 145.14(13) . . ?
C20 P2 S 108.31(15) . . ?
N Si C26 109.7(2) . . ?
N Si C27 113.4(2) . . ?
N Si C28 108.6(2) . . ?
C26 Si C27 107.8(3) . . ?
C26 Si C28 109.3(4) . . ?
C28 Si C27 108.0(3) . . ?
C29 O1 Sm 127.0(3) . . ?
C32 O1 Sm 122.9(3) . . ?
C32 O1 C29 108.8(3) . . ?
P1 N Sm 101.33(16) . . ?
P1 N Si 128.5(2) . . ?
Si N Sm 130.14(17) . . ?
Sm C1 H1 114.3 . . ?
P1 C1 Sm 85.21(15) . . ?
P1 C1 H1 114.3 . . ?
P2 C1 Sm 94.54(16) . . ?
P2 C1 P1 126.5(2) . . ?
P2 C1 H1 114.3 . . ?
C3 C2 P1 119.4(3) . . ?
C3 C2 C7 119.9(4) . . ?
C7 C2 P1 120.7(4) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 119.7(5) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 P1 117.2(3) . . ?
C13 C8 P1 123.6(3) . . ?
C13 C8 C9 119.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.5(5) . . ?
C12 C13 H13 120.3 . . ?
C15 C14 P2 120.3(3) . . ?
C19 C14 P2 119.9(3) . . ?
C19 C14 C15 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 119.9(4) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P2 120.6(3) . . ?
C25 C20 P2 119.0(3) . . ?
C25 C20 C21 120.3(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 119.1(5) . . ?
C20 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si C27 H27A 109.5 . . ?
Si C27 H27B 109.5 . . ?
Si C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si C28 H28A 109.5 . . ?
Si C28 H28B 109.5 . . ?
Si C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29C 111.0 . . ?
O1 C29 H29D 111.0 . . ?
O1 C29 H29A 109.9 . . ?
O1 C29 H29B 109.9 . . ?
O1 C29 C30A 103.6(6) . . ?
H29C C29 H29D 109.0 . . ?
H29A C29 H29B 108.3 . . ?
C30A C29 H29C 111.0 . . ?
C30A C29 H29D 111.0 . . ?
C30B C29 O1 108.9(8) . . ?
C30B C29 H29A 109.9 . . ?
C30B C29 H29B 109.9 . . ?
C29 C30A H30A 110.7 . . ?
C29 C30A H30B 110.7 . . ?
H30A C30A H30B 108.8 . . ?
C31 C30A C29 105.3(9) . . ?
C31 C30A H30A 110.7 . . ?
C31 C30A H30B 110.7 . . ?
C29 C30B H30C 110.3 . . ?
C29 C30B H30D 110.3 . . ?
C29 C30B C31 107.0(12) . . ?
H30C C30B H30D 108.6 . . ?
C31 C30B H30C 110.3 . . ?
C31 C30B H30D 110.3 . . ?
C30A C31 H31C 110.6 . . ?
C30A C31 H31D 110.6 . . ?
C30A C31 C32 105.7(6) . . ?
C30B C31 H31A 111.1 . . ?
C30B C31 H31B 111.1 . . ?
H31C C31 H31D 108.7 . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 C30B 103.4(7) . . ?
C32 C31 H31C 110.6 . . ?
C32 C31 H31D 110.6 . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
O1 C32 C31 106.8(4) . . ?
O1 C32 H32A 110.4 . . ?
O1 C32 H32B 110.4 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
Sm B1 H1A 177(3) . . ?
Sm B1 H1B 71(5) . . ?
Sm B1 H1C 70(4) . . ?
Sm B1 H1D 66(4) . . ?
H1A B1 H1B 111(5) . . ?
H1A B1 H1C 112(5) . . ?
H1A B1 H1D 111(5) . . ?
H1B B1 H1C 108(6) . . ?
H1B B1 H1D 108(6) . . ?
H1C B1 H1D 107(6) . . ?
Sm B2 H2A 64(2) . . ?
Sm B2 H2B 63(2) . . ?
Sm B2 H2C 65(4) . . ?
Sm B2 H2D 176(5) . . ?
H2A B2 H2B 97(3) . . ?
H2A B2 H2C 112(5) . . ?
H2A B2 H2D 119(5) . . ?
H2B B2 H2C 99(4) . . ?
H2B B2 H2D 114(5) . . ?
H2C B2 H2D 113(6) . . ?

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
Sm P1 N Si 179.6(3) . . . . ?
Sm P1 C1 P2 92.1(3) . . . . ?
Sm P1 C2 C3 -59.8(4) . . . . ?
Sm P1 C2 C7 118.6(3) . . . . ?
Sm P1 C8 C9 0.1(5) . . . . ?
Sm P1 C8 C13 -179.0(3) . . . . ?
Sm P2 C1 P1 -87.4(3) . . . . ?
Sm P2 C14 C15 82.7(4) . . . . ?
Sm P2 C14 C19 -102.9(4) . . . . ?
Sm P2 C20 C21 -77.9(4) . . . . ?
Sm P2 C20 C25 105.4(4) . . . . ?
Sm O1 C29 C30A 143.5(10) . . . . ?
Sm O1 C29 C30B 175.5(16) . . . . ?
Sm O1 C32 C31 -160.9(4) . . . . ?
S P2 C1 Sm 16.00(15) . . . . ?
S P2 C1 P1 -71.4(3) . . . . ?
S P2 C14 C15 18.2(4) . . . . ?
S P2 C14 C19 -167.3(3) . . . . ?
S P2 C20 C21 -16.6(4) . . . . ?
S P2 C20 C25 166.7(3) . . . . ?
P1 C2 C3 C4 -178.2(4) . . . . ?
P1 C2 C7 C6 178.9(3) . . . . ?
P1 C8 C9 C10 -178.4(3) . . . . ?
P1 C8 C13 C12 178.7(4) . . . . ?
P2 C14 C15 C16 174.9(3) . . . . ?
P2 C14 C19 C18 -175.8(4) . . . . ?
P2 C20 C21 C22 -177.7(4) . . . . ?
P2 C20 C25 C24 177.2(3) . . . . ?
O1 C29 C30A C31 31.7(15) . . . . ?
O1 C29 C30B C31 -20(2) . . . . ?
N P1 C1 Sm -11.97(18) . . . . ?
N P1 C1 P2 80.1(3) . . . . ?
N P1 C2 C3 -6.4(4) . . . . ?
N P1 C2 C7 172.1(3) . . . . ?
N P1 C8 C9 -49.7(4) . . . . ?
N P1 C8 C13 131.2(4) . . . . ?
C1 P1 N Sm 13.9(2) . . . . ?
C1 P1 N Si -166.4(3) . . . . ?
C1 P1 C2 C3 -123.9(3) . . . . ?
C1 P1 C2 C7 54.6(4) . . . . ?
C1 P1 C8 C9 72.4(4) . . . . ?
C1 P1 C8 C13 -106.7(4) . . . . ?
C1 P2 C14 C15 140.1(4) . . . . ?
C1 P2 C14 C19 -45.5(4) . . . . ?
C1 P2 C20 C21 -142.7(3) . . . . ?
C1 P2 C20 C25 40.6(4) . . . . ?
C2 P1 N Sm -101.21(18) . . . . ?
C2 P1 N Si 78.4(3) . . . . ?
C2 P1 C1 Sm 109.05(16) . . . . ?
C2 P1 C1 P2 -158.8(3) . . . . ?
C2 P1 C8 C9 -173.4(3) . . . . ?
C2 P1 C8 C13 7.5(4) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C2 C7 C6 -2.7(7) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
C5 C6 C7 C2 0.3(7) . . . . ?
C7 C2 C3 C4 3.3(7) . . . . ?
C8 P1 N Sm 139.12(16) . . . . ?
C8 P1 N Si -41.3(3) . . . . ?
C8 P1 C1 Sm -135.34(15) . . . . ?
C8 P1 C1 P2 -43.2(3) . . . . ?
C8 P1 C2 C3 115.6(4) . . . . ?
C8 P1 C2 C7 -65.9(4) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C8 C13 C12 -0.4(7) . . . . ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C11 C12 C13 C8 -0.4(7) . . . . ?
C13 C8 C9 C10 0.7(7) . . . . ?
C14 P2 C1 Sm -107.32(16) . . . . ?
C14 P2 C1 P1 165.3(2) . . . . ?
C14 P2 C20 C21 103.5(4) . . . . ?
C14 P2 C20 C25 -73.2(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C14 C19 C18 -1.3(7) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C16 C17 C18 C19 -1.5(8) . . . . ?
C17 C18 C19 C14 1.8(7) . . . . ?
C19 C14 C15 C16 0.4(7) . . . . ?
C20 P2 C1 Sm 140.56(16) . . . . ?
C20 P2 C1 P1 53.2(3) . . . . ?
C20 P2 C14 C15 -98.2(4) . . . . ?
C20 P2 C14 C19 76.3(4) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C20 C25 C24 0.5(6) . . . . ?
C21 C22 C23 C24 -1.4(8) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C23 C24 C25 C20 -0.4(7) . . . . ?
C25 C20 C21 C22 -1.1(7) . . . . ?
C26 Si N Sm -78.0(4) . . . . ?
C26 Si N P1 102.5(4) . . . . ?
C27 Si N Sm 161.5(3) . . . . ?
C27 Si N P1 -18.1(4) . . . . ?
C28 Si N Sm 41.4(4) . . . . ?
C28 Si N P1 -138.1(3) . . . . ?
C29 O1 C32 C31 7.0(6) . . . . ?
C29 C30A C31 C32 -27.7(16) . . . . ?
C29 C30B C31 C32 23(2) . . . . ?
C30A C31 C32 O1 13.2(12) . . . . ?
C30B C31 C32 O1 -17.8(14) . . . . ?
C32 O1 C29 C30A -23.7(11) . . . . ?
C32 O1 C29 C30B 8.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1040819'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 B2 N O P2 S Si Tb, C4 H8 O'
_chemical_formula_sum            'C36 H54 B2 N O2 P2 S Si Tb'
_chemical_formula_weight         835.43
_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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8355(3)
_cell_length_b                   11.4119(4)
_cell_length_c                   36.1580(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.657(2)
_cell_angle_gamma                90
_cell_volume                     4022.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14280
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      1.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.7386
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1463
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            30568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.104
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4208
_reflns_number_total             7935
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         1.306
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2A-H2D = H2B-H2A = H2B-H2D = H2C-H2D = H2C-H2A = H2B-H2C
 1.7 with sigma of 0.02
 B2-H2A = B2-H2B = B2-H2D = B2-H2C
 1.05 with sigma of 0.02
 B1-H1D = B1-H1B = B1-H1C = B1-H1A
 1.05 with sigma of 0.02
 H1C-H1D = H1C-H1B = H1D-H1B = H1C-H1A = H1B-H1A = H1D-H1A
 1.7 with sigma of 0.02
3. Rigid bond restraints
 C30, C31B, C31A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C34A) \\sim Ueq, Uanis(C34B) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
5. Others
 Sof(H30C)=Sof(H30D)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Sof(H33C)=Sof(H33D)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(H33A)=Sof(H33B)=Sof(H35A)=Sof(H35B)=FVAR(2)
 Fixed Sof: C31A(0.5) H31A(0.5) H31B(0.5) C31B(0.5) H31C(0.5) H31D(0.5)
 C34A(0.33333) H34A(0.33333) H34B(0.33333) C34B(0.66667) H34C(0.66667)
 H34D(0.66667)
6.a Ternary CH refined with riding coordinates:
 C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30C,H30D), C30(H30A,H30B), C31A(H31A,H31B), C31B(H31C,
 H31D), C32(H32C,H32D), C32(H32A,H32B), C33(H33C,H33D), C33(H33A,H33B),
 C34A(H34A,H34B), C34B(H34C,H34D), C35(H35C,H35D), C35(H35A,H35B), C36(H36A,
 H36B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
6.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
B1 B 0.9722(11) 0.9412(11) 0.8347(3) 0.086(3) Uani 1 1 d D . . . .
B2 B 0.6845(12) 1.1915(10) 0.8334(3) 0.083(3) Uani 1 1 d D . . . .
C1 C 0.4628(9) 0.9068(7) 0.8452(2) 0.0683(19) Uani 1 1 d . . . . .
H1 H 0.3871 0.9584 0.8334 0.082 Uiso 1 1 calc R . . . .
C2 C 0.4319(8) 1.0622(7) 0.9056(2) 0.0653(19) Uani 1 1 d . . . . .
C3 C 0.5059(9) 1.1473(7) 0.9276(2) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.6023 1.1389 0.9339 0.084 Uiso 1 1 calc R . . . .
C4 C 0.4415(10) 1.2422(8) 0.9403(2) 0.078(2) Uani 1 1 d . . . . .
H4 H 0.4939 1.2992 0.9551 0.094 Uiso 1 1 calc R . . . .
C5 C 0.3017(11) 1.2565(8) 0.9320(3) 0.083(3) Uani 1 1 d . . . . .
H5 H 0.2571 1.3209 0.9419 0.100 Uiso 1 1 calc R . . . .
C6 C 0.2275(9) 1.1764(8) 0.9091(3) 0.075(2) Uani 1 1 d . . . . .
H6 H 0.1318 1.1878 0.9022 0.090 Uiso 1 1 calc R . . . .
C7 C 0.2909(8) 1.0788(8) 0.8960(3) 0.074(2) Uani 1 1 d . . . . .
H7 H 0.2384 1.0236 0.8804 0.088 Uiso 1 1 calc R . . . .
C8 C 0.4653(8) 0.8176(7) 0.9237(2) 0.068(2) Uani 1 1 d . . . . .
C9 C 0.3587(9) 0.8310(8) 0.9453(2) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.3085 0.9023 0.9443 0.085 Uiso 1 1 calc R . . . .
C10 C 0.3263(9) 0.7413(8) 0.9680(2) 0.078(2) Uani 1 1 d . . . . .
H10 H 0.2560 0.7529 0.9832 0.094 Uiso 1 1 calc R . . . .
C11 C 0.3927(10) 0.6360(8) 0.9691(2) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.3661 0.5740 0.9842 0.095 Uiso 1 1 calc R . . . .
C12 C 0.4985(9) 0.6204(8) 0.9483(2) 0.075(2) Uani 1 1 d . . . . .
H12 H 0.5462 0.5479 0.9491 0.089 Uiso 1 1 calc R . . . .
C13 C 0.5360(8) 0.7133(7) 0.9254(2) 0.0691(19) Uani 1 1 d . . . . .
H13 H 0.6101 0.7034 0.9114 0.083 Uiso 1 1 calc R . . . .
C14 C 0.3786(10) 0.6548(8) 0.8463(2) 0.072(2) Uani 1 1 d . . . . .
C15 C 0.2550(9) 0.6842(8) 0.8583(2) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.2241 0.7631 0.8569 0.092 Uiso 1 1 calc R . . . .
C16 C 0.1761(10) 0.5982(9) 0.8725(2) 0.085(3) Uani 1 1 d . . . . .
H16 H 0.0924 0.6183 0.8814 0.102 Uiso 1 1 calc R . . . .
C17 C 0.2207(11) 0.4828(10) 0.8736(2) 0.089(3) Uani 1 1 d . . . . .
H17 H 0.1664 0.4234 0.8828 0.106 Uiso 1 1 calc R . . . .
C18 C 0.3436(11) 0.4536(8) 0.8615(2) 0.085(2) Uani 1 1 d . . . . .
H18 H 0.3742 0.3746 0.8627 0.102 Uiso 1 1 calc R . . . .
C19 C 0.4217(10) 0.5386(8) 0.8476(2) 0.080(2) Uani 1 1 d . . . . .
H19 H 0.5054 0.5179 0.8388 0.096 Uiso 1 1 calc R . . . .
C20 C 0.3848(9) 0.7694(7) 0.7785(2) 0.070(2) Uani 1 1 d . . . . .
C21 C 0.2618(10) 0.8250(9) 0.7704(2) 0.086(3) Uani 1 1 d . . . . .
H21 H 0.2282 0.8721 0.7888 0.104 Uiso 1 1 calc R . . . .
C22 C 0.1829(11) 0.8132(10) 0.7345(3) 0.097(3) Uani 1 1 d . . . . .
H22 H 0.0991 0.8546 0.7285 0.116 Uiso 1 1 calc R . . . .
C23 C 0.2317(14) 0.7399(10) 0.7088(3) 0.099(3) Uani 1 1 d . . . . .
H23 H 0.1787 0.7285 0.6851 0.119 Uiso 1 1 calc R . . . .
C24 C 0.3513(14) 0.6851(9) 0.7166(3) 0.098(3) Uani 1 1 d . . . . .
H24 H 0.3843 0.6372 0.6982 0.118 Uiso 1 1 calc R . . . .
C25 C 0.4293(11) 0.6978(8) 0.7519(3) 0.088(3) Uani 1 1 d . . . . .
H25 H 0.5135 0.6566 0.7575 0.105 Uiso 1 1 calc R . . . .
C26 C 0.9172(11) 0.8143(10) 0.9363(3) 0.103(3) Uani 1 1 d . . . . .
H26A H 0.8643 0.7416 0.9322 0.154 Uiso 1 1 calc GR . . . .
H26B H 0.9795 0.8088 0.9597 0.154 Uiso 1 1 calc GR . . . .
H26C H 0.9705 0.8266 0.9156 0.154 Uiso 1 1 calc GR . . . .
C27 C 0.9006(11) 1.0763(9) 0.9421(3) 0.094(3) Uani 1 1 d . . . . .
H27A H 0.9410 1.0876 0.9190 0.141 Uiso 1 1 calc GR . . . .
H27B H 0.9739 1.0712 0.9632 0.141 Uiso 1 1 calc GR . . . .
H27C H 0.8406 1.1427 0.9457 0.141 Uiso 1 1 calc GR . . . .
C28 C 0.7187(10) 0.9269(9) 0.9827(2) 0.089(3) Uani 1 1 d . . . . .
H28A H 0.6486 0.9879 0.9830 0.133 Uiso 1 1 calc GR . . . .
H28B H 0.7893 0.9370 1.0043 0.133 Uiso 1 1 calc GR . . . .
H28C H 0.6760 0.8496 0.9839 0.133 Uiso 1 1 calc GR . . . .
C29 C 0.6940(12) 0.9152(11) 0.7410(3) 0.098(3) Uani 1 1 d . . . . .
H29A H 0.6900 0.8287 0.7429 0.118 Uiso 1 1 calc R . . . .
H29B H 0.7912 0.9396 0.7426 0.118 Uiso 1 1 calc R . . . .
C30 C 0.6114(13) 0.9582(11) 0.7046(3) 0.108(3) Uani 1 1 d . U . . .
H30C H 0.6646 1.0164 0.6922 0.130 Uiso 0.34(11) 1 calc R . P A 2
H30D H 0.5874 0.8919 0.6873 0.130 Uiso 0.34(11) 1 calc R . P A 2
H30A H 0.5380 0.9019 0.6954 0.130 Uiso 0.66(11) 1 calc R . P A 1
H30B H 0.6714 0.9702 0.6850 0.130 Uiso 0.66(11) 1 calc R . P A 1
C31A C 0.492(3) 1.010(2) 0.7151(5) 0.096(6) Uani 0.5 1 d . U P B 2
H31A H 0.4168 0.9516 0.7131 0.115 Uiso 0.5 1 calc R . P B 2
H31B H 0.4630 1.0766 0.6985 0.115 Uiso 0.5 1 calc R . P B 2
C31B C 0.548(3) 1.080(2) 0.7164(6) 0.104(6) Uani 0.5 1 d . U P B 1
H31C H 0.6142 1.1453 0.7163 0.125 Uiso 0.5 1 calc R . P B 1
H31D H 0.4619 1.0998 0.7002 0.125 Uiso 0.5 1 calc R . P B 1
C32 C 0.5240(11) 1.0498(9) 0.7536(3) 0.095(3) Uani 1 1 d . . . . .
H32C H 0.5584 1.1314 0.7545 0.114 Uiso 0.34(11) 1 calc R . P A 2
H32D H 0.4418 1.0459 0.7666 0.114 Uiso 0.34(11) 1 calc R . P A 2
H32A H 0.4327 1.0127 0.7528 0.114 Uiso 0.66(11) 1 calc R . P A 1
H32B H 0.5249 1.1217 0.7689 0.114 Uiso 0.66(11) 1 calc R . P A 1
C33 C 0.2654(10) 0.5972(11) 1.0882(3) 0.093(3) Uani 1 1 d . . . . .
H33C H 0.2667 0.6763 1.0995 0.112 Uiso 0.47(17) 1 calc R . P C 2
H33D H 0.3489 0.5546 1.0991 0.112 Uiso 0.47(17) 1 calc R . P C 2
H33A H 0.3059 0.6694 1.1002 0.112 Uiso 0.53(17) 1 calc R . P C 1
H33B H 0.3232 0.5298 1.0977 0.112 Uiso 0.53(17) 1 calc R . P C 1
C34A C 0.143(7) 0.534(4) 1.0951(16) 0.093(13) Uani 0.3333 1 d . U P D 2
H34A H 0.1080 0.5633 1.1179 0.111 Uiso 0.3333 1 calc R . P D 2
H34B H 0.1617 0.4487 1.0981 0.111 Uiso 0.3333 1 calc R . P D 2
C34B C 0.123(3) 0.581(2) 1.0971(8) 0.102(8) Uani 0.6667 1 d . U P D 1
H34C H 0.0913 0.6526 1.1089 0.122 Uiso 0.6667 1 calc R . P D 1
H34D H 0.1187 0.5141 1.1143 0.122 Uiso 0.6667 1 calc R . P D 1
C35 C 0.0382(10) 0.5580(12) 1.0598(3) 0.109(4) Uani 1 1 d . . . . .
H35C H -0.0350 0.4980 1.0558 0.131 Uiso 0.47(17) 1 calc R . P C 2
H35D H -0.0028 0.6371 1.0600 0.131 Uiso 0.47(17) 1 calc R . P C 2
H35A H -0.0149 0.4846 1.0606 0.131 Uiso 0.53(17) 1 calc R . P C 1
H35B H -0.0263 0.6234 1.0529 0.131 Uiso 0.53(17) 1 calc R . P C 1
C36 C 0.1392(10) 0.5476(10) 1.0323(3) 0.092(3) Uani 1 1 d . . . . .
H36A H 0.1585 0.4641 1.0276 0.110 Uiso 1 1 calc R . . . .
H36B H 0.1022 0.5848 1.0083 0.110 Uiso 1 1 calc R . . . .
N N 0.6802(6) 0.9427(5) 0.89844(16) 0.0659(16) Uani 1 1 d . . . . .
O1 O 0.6293(6) 0.9698(6) 0.77021(14) 0.0785(14) Uani 1 1 d . . . . .
O2 O 0.2604(6) 0.6056(6) 1.04833(16) 0.0844(16) Uani 1 1 d . . . . .
P1 P 0.5177(2) 0.93077(18) 0.89324(6) 0.0648(5) Uani 1 1 d . . . . .
P2 P 0.4733(2) 0.7681(2) 0.82520(6) 0.0692(5) Uani 1 1 d . . . . .
S S 0.6701(2) 0.7222(2) 0.82664(7) 0.0779(6) Uani 1 1 d . . . . .
Si Si 0.7988(2) 0.9387(2) 0.93883(7) 0.0761(7) Uani 1 1 d . . . . .
Tb Tb 0.71646(4) 0.97041(4) 0.83523(2) 0.06775(13) Uani 1 1 d . . . . .
H1A H 1.076(3) 0.924(5) 0.8346(15) 0.07(2) Uiso 1 1 d D . . . .
H1B H 0.959(6) 1.008(4) 0.8535(13) 0.09(3) Uiso 1 1 d D . . . .
H1C H 0.929(5) 0.968(5) 0.8079(8) 0.060(18) Uiso 1 1 d D . . . .
H2A H 0.725(5) 1.161(4) 0.8094(11) 0.060(19) Uiso 1 1 d D . . . .
H2B H 0.682(6) 1.2810(18) 0.8337(16) 0.08(3) Uiso 1 1 d D . . . .
H2C H 0.585(3) 1.156(5) 0.8317(17) 0.09(3) Uiso 1 1 d D . . . .
H2D H 0.744(6) 1.156(5) 0.8568(11) 0.17(5) Uiso 1 1 d D . . . .
H1D H 0.922(7) 0.866(4) 0.8422(19) 0.30(11) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 Tb 2.540(11) . ?
B1 H1A 1.042(18) . ?
B1 H1B 1.042(18) . ?
B1 H1C 1.048(18) . ?
B1 H1D 1.042(18) . ?
B2 Tb 2.542(11) . ?
B2 H2A 1.062(18) . ?
B2 H2B 1.022(17) . ?
B2 H2C 1.054(18) . ?
B2 H2D 1.042(18) . ?
C1 H1 1.0000 . ?
C1 P1 1.772(8) . ?
C1 P2 1.748(8) . ?
C1 Tb 2.668(8) . ?
C2 C3 1.398(11) . ?
C2 C7 1.396(11) . ?
C2 P1 1.806(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(11) . ?
C8 C13 1.375(11) . ?
C8 P1 1.817(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.422(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(12) . ?
C14 C19 1.392(12) . ?
C14 P2 1.819(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(13) . ?
C20 C25 1.376(12) . ?
C20 P2 1.793(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.425(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.329(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(13) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 Si 1.845(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 Si 1.857(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 Si 1.870(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.534(13) . ?
C29 O1 1.444(11) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31A 1.41(3) . ?
C30 C31B 1.60(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32 1.46(2) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32 1.44(2) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O1 1.450(11) . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34A 1.46(7) . ?
C33 C34B 1.49(3) . ?
C33 O2 1.439(10) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35 1.56(6) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35 1.52(3) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.499(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O2 1.418(11) . ?
N P1 1.590(6) . ?
N Si 1.744(7) . ?
N Tb 2.381(6) . ?
O1 Tb 2.393(5) . ?
P1 Tb 3.085(2) . ?
P2 S 1.999(3) . ?
P2 Tb 3.310(2) . ?
S Tb 2.879(2) . ?
Tb H1B 2.43(6) . ?
Tb H1C 2.43(5) . ?
Tb H2A 2.37(5) . ?
Tb H2C 2.47(6) . ?
Tb H2D 2.26(7) . ?
Tb H1D 2.33(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Tb B1 H1A 176(4) . . ?
Tb B1 H1B 72(3) . . ?
Tb B1 H1C 72(3) . . ?
Tb B1 H1D 66(4) . . ?
H1A B1 H1B 110(2) . . ?
H1A B1 H1C 109(2) . . ?
H1A B1 H1D 110(2) . . ?
H1B B1 H1C 109(2) . . ?
H1B B1 H1D 109(2) . . ?
H1C B1 H1D 109(2) . . ?
Tb B2 H2A 69(3) . . ?
Tb B2 H2B 174(3) . . ?
Tb B2 H2C 74(3) . . ?
Tb B2 H2D 63(4) . . ?
H2A B2 H2B 110(2) . . ?
H2A B2 H2C 106(2) . . ?
H2A B2 H2D 108(2) . . ?
H2B B2 H2C 111(2) . . ?
H2B B2 H2D 113(2) . . ?
H2C B2 H2D 108(2) . . ?
P1 C1 H1 116.1 . . ?
P1 C1 Tb 85.5(3) . . ?
P2 C1 H1 116.1 . . ?
P2 C1 P1 121.2(5) . . ?
P2 C1 Tb 94.8(4) . . ?
Tb C1 H1 116.1 . . ?
C3 C2 P1 119.5(6) . . ?
C7 C2 C3 118.2(8) . . ?
C7 C2 P1 122.2(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(8) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(9) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(8) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 119.9(8) . . ?
C6 C7 H7 120.0 . . ?
C9 C8 P1 123.8(7) . . ?
C13 C8 C9 118.9(8) . . ?
C13 C8 P1 117.4(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(8) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(9) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(9) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(9) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.2(8) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C19 119.7(9) . . ?
C15 C14 P2 118.7(7) . . ?
C19 C14 P2 121.4(7) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(9) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(10) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(10) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(10) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(10) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C25 118.8(9) . . ?
C21 C20 P2 120.8(7) . . ?
C25 C20 P2 119.5(7) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(10) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.2(11) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(10) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(10) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.6(10) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si C27 H27A 109.5 . . ?
Si C27 H27B 109.5 . . ?
Si C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si C28 H28A 109.5 . . ?
Si C28 H28B 109.5 . . ?
Si C28 H28C 109.5 . . ?
H29A C29 H29B 108.9 . . ?
C30 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
O1 C29 H29A 110.8 . . ?
O1 C29 H29B 110.8 . . ?
O1 C29 C30 104.7(9) . . ?
C29 C30 H30C 110.6 . . ?
C29 C30 H30D 110.6 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C29 C30 C31B 103.2(11) . . ?
H30C C30 H30D 108.8 . . ?
H30A C30 H30B 109.1 . . ?
C31A C30 C29 105.5(10) . . ?
C31A C30 H30C 110.6 . . ?
C31A C30 H30D 110.6 . . ?
C31B C30 H30A 111.1 . . ?
C31B C30 H30B 111.1 . . ?
C30 C31A H31A 110.1 . . ?
C30 C31A H31B 110.1 . . ?
C30 C31A C32 108.0(16) . . ?
H31A C31A H31B 108.4 . . ?
C32 C31A H31A 110.1 . . ?
C32 C31A H31B 110.1 . . ?
C30 C31B H31C 111.9 . . ?
C30 C31B H31D 111.9 . . ?
H31C C31B H31D 109.6 . . ?
C32 C31B C30 99.3(15) . . ?
C32 C31B H31C 111.9 . . ?
C32 C31B H31D 111.9 . . ?
C31A C32 H32C 110.9 . . ?
C31A C32 H32D 110.9 . . ?
C31B C32 H32A 109.7 . . ?
C31B C32 H32B 109.7 . . ?
C31B C32 O1 109.9(14) . . ?
H32C C32 H32D 108.9 . . ?
H32A C32 H32B 108.2 . . ?
O1 C32 C31A 104.3(11) . . ?
O1 C32 H32C 110.9 . . ?
O1 C32 H32D 110.9 . . ?
O1 C32 H32A 109.7 . . ?
O1 C32 H32B 109.7 . . ?
H33C C33 H33D 108.6 . . ?
H33A C33 H33B 108.3 . . ?
C34A C33 H33C 110.4 . . ?
C34A C33 H33D 110.4 . . ?
C34B C33 H33A 110.0 . . ?
C34B C33 H33B 110.0 . . ?
O2 C33 H33C 110.4 . . ?
O2 C33 H33D 110.4 . . ?
O2 C33 H33A 110.0 . . ?
O2 C33 H33B 110.0 . . ?
O2 C33 C34A 107(2) . . ?
O2 C33 C34B 108.6(13) . . ?
C33 C34A H34A 111.0 . . ?
C33 C34A H34B 111.0 . . ?
C33 C34A C35 104(4) . . ?
H34A C34A H34B 109.0 . . ?
C35 C34A H34A 111.0 . . ?
C35 C34A H34B 111.0 . . ?
C33 C34B H34C 110.8 . . ?
C33 C34B H34D 110.8 . . ?
C33 C34B C35 104.6(18) . . ?
H34C C34B H34D 108.9 . . ?
C35 C34B H34C 110.8 . . ?
C35 C34B H34D 110.8 . . ?
C34A C35 H35C 112.5 . . ?
C34A C35 H35D 112.5 . . ?
C34B C35 H35A 110.6 . . ?
C34B C35 H35B 110.6 . . ?
H35C C35 H35D 110.0 . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 C34A 96(3) . . ?
C36 C35 C34B 105.5(14) . . ?
C36 C35 H35C 112.5 . . ?
C36 C35 H35D 112.5 . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
O2 C36 C35 106.7(8) . . ?
O2 C36 H36A 110.4 . . ?
O2 C36 H36B 110.4 . . ?
P1 N Si 130.3(4) . . ?
P1 N Tb 100.1(3) . . ?
Si N Tb 129.7(3) . . ?
C29 O1 C32 109.2(7) . . ?
C29 O1 Tb 125.7(5) . . ?
C32 O1 Tb 123.2(5) . . ?
C36 O2 C33 107.0(7) . . ?
C1 P1 C2 106.2(4) . . ?
C1 P1 C8 114.3(4) . . ?
C1 P1 Tb 59.5(3) . . ?
C2 P1 C8 105.1(4) . . ?
C2 P1 Tb 113.9(3) . . ?
C8 P1 Tb 140.7(3) . . ?
N P1 C1 107.4(4) . . ?
N P1 C2 113.3(4) . . ?
N P1 C8 110.5(4) . . ?
N P1 Tb 49.4(2) . . ?
C1 P2 C14 114.1(4) . . ?
C1 P2 C20 109.5(4) . . ?
C1 P2 S 109.6(3) . . ?
C1 P2 Tb 53.4(3) . . ?
C14 P2 S 110.6(3) . . ?
C14 P2 Tb 148.5(3) . . ?
C20 P2 C14 100.9(4) . . ?
C20 P2 S 111.9(3) . . ?
C20 P2 Tb 110.5(3) . . ?
S P2 Tb 59.77(9) . . ?
P2 S Tb 83.36(10) . . ?
C26 Si C27 108.4(6) . . ?
C26 Si C28 109.1(5) . . ?
C27 Si C28 107.0(5) . . ?
N Si C26 109.6(4) . . ?
N Si C27 109.0(4) . . ?
N Si C28 113.7(4) . . ?
B1 Tb B2 104.4(4) . . ?
B1 Tb C1 155.5(3) . . ?
B1 Tb P1 134.7(3) . . ?
B1 Tb P2 127.6(3) . . ?
B1 Tb S 90.7(3) . . ?
B1 Tb H1B 24.1(4) . . ?
B1 Tb H1C 24.2(4) . . ?
B1 Tb H2A 91.7(12) . . ?
B1 Tb H2C 128.5(6) . . ?
B1 Tb H2D 93.1(16) . . ?
B1 Tb H1D 24.2(4) . . ?
B2 Tb C1 99.1(3) . . ?
B2 Tb P1 94.3(3) . . ?
B2 Tb P2 127.2(3) . . ?
B2 Tb S 163.0(3) . . ?
B2 Tb H1B 86.8(12) . . ?
B2 Tb H1C 96.4(14) . . ?
B2 Tb H2A 24.7(4) . . ?
B2 Tb H2C 24.2(5) . . ?
B2 Tb H2D 24.2(5) . . ?
B2 Tb H1D 127.7(8) . . ?
C1 Tb P1 34.92(16) . . ?
C1 Tb P2 31.76(18) . . ?
C1 Tb S 66.99(19) . . ?
C1 Tb H1B 156.1(13) . . ?
C1 Tb H1C 157.3(13) . . ?
C1 Tb H2A 112.7(12) . . ?
C1 Tb H2C 75.4(6) . . ?
C1 Tb H2D 106.2(17) . . ?
C1 Tb H1D 131.3(5) . . ?
N Tb B1 105.4(3) . . ?
N Tb B2 97.0(3) . . ?
N Tb C1 64.7(2) . . ?
N Tb O1 149.6(2) . . ?
N Tb P1 30.50(16) . . ?
N Tb P2 79.29(16) . . ?
N Tb S 86.04(16) . . ?
N Tb H1B 91.7(12) . . ?
N Tb H1C 129.5(5) . . ?
N Tb H2A 121.2(6) . . ?
N Tb H2C 91.1(14) . . ?
N Tb H2D 79.6(12) . . ?
N Tb H1D 93.8(16) . . ?
O1 Tb B1 102.6(3) . . ?
O1 Tb B2 87.2(3) . . ?
O1 Tb C1 85.0(2) . . ?
O1 Tb P1 119.40(15) . . ?
O1 Tb P2 74.39(16) . . ?
O1 Tb S 81.96(16) . . ?
O1 Tb H1B 118.5(12) . . ?
O1 Tb H1C 79.4(6) . . ?
O1 Tb H2A 69.1(11) . . ?
O1 Tb H2C 80.6(14) . . ?
O1 Tb H2D 110.6(7) . . ?
O1 Tb H1D 107.3(18) . . ?
P1 Tb P2 57.18(6) . . ?
P1 Tb H1B 122.0(12) . . ?
P1 Tb H1C 158.8(6) . . ?
P1 Tb H2A 117.5(7) . . ?
P1 Tb H2C 77.6(11) . . ?
P1 Tb H2D 87.7(16) . . ?
P1 Tb H1D 118.1(12) . . ?
P2 Tb H1B 145.4(12) . . ?
P2 Tb H1C 126.6(14) . . ?
P2 Tb H2A 131.3(14) . . ?
P2 Tb H2C 103.1(6) . . ?
P2 Tb H2D 137.9(17) . . ?
P2 Tb H1D 105.1(8) . . ?
S Tb P1 79.83(6) . . ?
S Tb P2 36.87(6) . . ?
S Tb H1B 109.9(11) . . ?
S Tb H1C 94.4(14) . . ?
S Tb H2A 150.8(9) . . ?
S Tb H2C 139.6(6) . . ?
S Tb H2D 165.6(12) . . ?
S Tb H1D 68.5(9) . . ?
H1B Tb H1C 40.9(7) . . ?
H1B Tb H2A 82(2) . . ?
H1B Tb H2C 110.5(12) . . ?
H1B Tb H2D 70.9(16) . . ?
H1B Tb H1D 41.7(8) . . ?
H1C Tb H2A 76.9(15) . . ?
H1C Tb H2C 117.5(15) . . ?
H1C Tb H2D 95(2) . . ?
H1C Tb H1D 41.9(8) . . ?
H2A Tb H2C 40.7(8) . . ?
H2A Tb H2D 43.0(8) . . ?
H2A Tb H1D 115.7(13) . . ?
H2C Tb H2D 41.7(8) . . ?
H2C Tb H1D 151.9(10) . . ?
H2D Tb H1D 112.3(18) . . ?

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
C2 C3 C4 C5 0.4(13) . . . . ?
C3 C2 C7 C6 -1.7(12) . . . . ?
C3 C2 P1 C1 -135.6(7) . . . . ?
C3 C2 P1 C8 102.8(7) . . . . ?
C3 C2 P1 N -18.0(8) . . . . ?
C3 C2 P1 Tb -72.3(7) . . . . ?
C3 C4 C5 C6 -3.0(13) . . . . ?
C4 C5 C6 C7 3.1(14) . . . . ?
C5 C6 C7 C2 -0.8(13) . . . . ?
C7 C2 C3 C4 1.9(12) . . . . ?
C7 C2 P1 C1 48.9(8) . . . . ?
C7 C2 P1 C8 -72.7(7) . . . . ?
C7 C2 P1 N 166.5(6) . . . . ?
C7 C2 P1 Tb 112.2(6) . . . . ?
C8 C9 C10 C11 -2.5(14) . . . . ?
C9 C8 C13 C12 1.3(12) . . . . ?
C9 C8 P1 C1 -104.0(8) . . . . ?
C9 C8 P1 C2 12.1(8) . . . . ?
C9 C8 P1 N 134.7(7) . . . . ?
C9 C8 P1 Tb -175.0(5) . . . . ?
C9 C10 C11 C12 2.7(14) . . . . ?
C10 C11 C12 C13 -0.8(13) . . . . ?
C11 C12 C13 C8 -1.2(12) . . . . ?
C13 C8 C9 C10 0.4(13) . . . . ?
C13 C8 P1 C1 76.2(7) . . . . ?
C13 C8 P1 C2 -167.7(6) . . . . ?
C13 C8 P1 N -45.1(7) . . . . ?
C13 C8 P1 Tb 5.2(9) . . . . ?
C14 C15 C16 C17 -1.5(13) . . . . ?
C15 C14 C19 C18 -1.3(12) . . . . ?
C15 C14 P2 C1 36.1(8) . . . . ?
C15 C14 P2 C20 -81.2(7) . . . . ?
C15 C14 P2 S 160.2(6) . . . . ?
C15 C14 P2 Tb 94.9(8) . . . . ?
C15 C16 C17 C18 1.3(13) . . . . ?
C16 C17 C18 C19 -1.0(13) . . . . ?
C17 C18 C19 C14 1.1(13) . . . . ?
C19 C14 C15 C16 1.6(12) . . . . ?
C19 C14 P2 C1 -149.4(7) . . . . ?
C19 C14 P2 C20 93.4(7) . . . . ?
C19 C14 P2 S -25.2(7) . . . . ?
C19 C14 P2 Tb -90.6(8) . . . . ?
C20 C21 C22 C23 2.8(15) . . . . ?
C21 C20 C25 C24 2.0(14) . . . . ?
C21 C20 P2 C1 -42.0(9) . . . . ?
C21 C20 P2 C14 78.7(8) . . . . ?
C21 C20 P2 S -163.7(7) . . . . ?
C21 C20 P2 Tb -99.1(7) . . . . ?
C21 C22 C23 C24 -2.5(16) . . . . ?
C22 C23 C24 C25 2.0(17) . . . . ?
C23 C24 C25 C20 -1.7(16) . . . . ?
C25 C20 C21 C22 -2.5(14) . . . . ?
C25 C20 P2 C1 149.0(7) . . . . ?
C25 C20 P2 C14 -90.4(8) . . . . ?
C25 C20 P2 S 27.2(8) . . . . ?
C25 C20 P2 Tb 91.8(7) . . . . ?
C29 C30 C31A C32 26(2) . . . . ?
C29 C30 C31B C32 -35.5(18) . . . . ?
C30 C29 O1 C32 -5.5(11) . . . . ?
C30 C29 O1 Tb -170.3(6) . . . . ?
C30 C31A C32 O1 -29.6(19) . . . . ?
C30 C31B C32 O1 33.8(18) . . . . ?
C31A C32 O1 C29 20.9(15) . . . . ?
C31A C32 O1 Tb -173.8(12) . . . . ?
C31B C32 O1 C29 -19.7(16) . . . . ?
C31B C32 O1 Tb 145.6(13) . . . . ?
C33 C34A C35 C36 40(3) . . . . ?
C33 C34B C35 C36 7(2) . . . . ?
C34A C33 O2 C36 -1(2) . . . . ?
C34A C35 C36 O2 -42(2) . . . . ?
C34B C33 O2 C36 -24.5(15) . . . . ?
C34B C35 C36 O2 -21.6(16) . . . . ?
C35 C36 O2 C33 28.5(11) . . . . ?
O1 C29 C30 C31A -12.7(16) . . . . ?
O1 C29 C30 C31B 25.3(14) . . . . ?
O2 C33 C34A C35 -26(3) . . . . ?
O2 C33 C34B C35 10(2) . . . . ?
P1 C1 P2 C14 58.6(7) . . . . ?
P1 C1 P2 C20 170.8(5) . . . . ?
P1 C1 P2 S -66.1(6) . . . . ?
P1 C1 P2 Tb -87.7(5) . . . . ?
P1 C2 C3 C4 -173.8(7) . . . . ?
P1 C2 C7 C6 173.9(6) . . . . ?
P1 C8 C9 C10 -179.4(7) . . . . ?
P1 C8 C13 C12 -178.8(6) . . . . ?
P1 N Si C26 118.5(6) . . . . ?
P1 N Si C27 -123.1(6) . . . . ?
P1 N Si C28 -3.9(7) . . . . ?
P2 C1 P1 C2 -158.5(5) . . . . ?
P2 C1 P1 C8 -43.1(7) . . . . ?
P2 C1 P1 N 80.0(6) . . . . ?
P2 C1 P1 Tb 92.9(5) . . . . ?
P2 C14 C15 C16 176.2(6) . . . . ?
P2 C14 C19 C18 -175.8(6) . . . . ?
P2 C20 C21 C22 -171.7(8) . . . . ?
P2 C20 C25 C24 171.3(8) . . . . ?
Si N P1 C1 -166.0(5) . . . . ?
Si N P1 C2 77.0(6) . . . . ?
Si N P1 C8 -40.7(6) . . . . ?
Si N P1 Tb 179.3(7) . . . . ?
Tb C1 P1 C2 108.6(3) . . . . ?
Tb C1 P1 C8 -136.0(3) . . . . ?
Tb C1 P1 N -12.9(3) . . . . ?
Tb C1 P2 C14 146.2(3) . . . . ?
Tb C1 P2 C20 -101.6(4) . . . . ?
Tb C1 P2 S 21.6(3) . . . . ?
Tb N P1 C1 14.7(4) . . . . ?
Tb N P1 C2 -102.3(3) . . . . ?
Tb N P1 C8 140.0(3) . . . . ?
Tb N Si C26 -62.5(6) . . . . ?
Tb N Si C27 55.9(6) . . . . ?
Tb N Si C28 175.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1040820'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 B2 Dy N O P2 S Si, C4 H8 O'
_chemical_formula_sum            'C36 H54 B2 Dy N O2 P2 S Si'
_chemical_formula_weight         839.01
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8348(7)
_cell_length_b                   11.4038(6)
_cell_length_c                   36.103(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.516(6)
_cell_angle_gamma                90
_cell_volume                     4014.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17472
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      1.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.8467
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            30469
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.874
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5059
_reflns_number_total             7838
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         1.712
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7838
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1C-H1D = H1B-H1C = H1B-H1D = H1B-H1A = H1C-H1A = H1D-H1A
 1.7 with sigma of 0.02
 B1-H1A = B1-H1D = B1-H1B = B1-H1C
 1.05 with sigma of 0.02
 B2-H2D = B2-H2B = B2-H2C = B2-H2A
 1.05 with sigma of 0.02
 H2C-H2A = H2D-H2A = H2B-H2A = H2B-H2D = H2B-H2C = H2D-H2C
 1.7 with sigma of 0.02
3. Others
 Sof(H30C)=Sof(H30D)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Sof(H33C)=Sof(H33D)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(H33A)=Sof(H33B)=Sof(H35A)=Sof(H35B)=FVAR(2)
 Fixed Sof: C31A(0.5) H31A(0.5) H31B(0.5) C31B(0.5) H31C(0.5) H31D(0.5)
 C34A(0.5) H34A(0.5) H34B(0.5) C34B(0.5) H34C(0.5) H34D(0.5)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30C,H30D), C30(H30A,H30B), C31A(H31A,H31B), C31B(H31C,
 H31D), C32(H32C,H32D), C32(H32A,H32B), C33(H33C,H33D), C33(H33A,H33B),
 C34A(H34A,H34B), C34B(H34C,H34D), C35(H35C,H35D), C35(H35A,H35B), C36(H36A,
 H36B)
4.c Aromatic/amide H refined with riding coordinates:
 C1A(H1AA), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
  C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
B1 B 0.9692(11) 0.9428(11) 0.8349(3) 0.058(3) Uani 1 1 d D . . . .
B2 B 0.6858(13) 1.1888(10) 0.8336(3) 0.057(3) Uani 1 1 d D . . . .
C1 C 0.4649(8) 0.9059(7) 0.8451(2) 0.0392(18) Uani 1 1 d . . . . .
H1 H 0.3893 0.9577 0.8333 0.047 Uiso 1 1 calc R . . . .
C1A C 0.3440(11) 0.4531(8) 0.8613(2) 0.058(3) Uani 1 1 d . . . . .
H1AA H 0.3727 0.3735 0.8621 0.070 Uiso 1 1 calc R . . . .
C2 C 0.4309(8) 1.0606(7) 0.9051(2) 0.0383(18) Uani 1 1 d . . . . .
C3 C 0.5047(9) 1.1466(7) 0.9268(2) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.6012 1.1380 0.9325 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4432(10) 1.2427(8) 0.9401(3) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.4962 1.2996 0.9549 0.061 Uiso 1 1 calc R . . . .
C5 C 0.3053(11) 1.2553(8) 0.9320(3) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.2609 1.3187 0.9426 0.065 Uiso 1 1 calc R . . . .
C6 C 0.2280(9) 1.1769(9) 0.9084(3) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.1329 1.1904 0.9011 0.063 Uiso 1 1 calc R . . . .
C7 C 0.2914(8) 1.0784(8) 0.8957(2) 0.0432(19) Uani 1 1 d . . . . .
H7 H 0.2384 1.0229 0.8803 0.052 Uiso 1 1 calc R . . . .
C8 C 0.4680(9) 0.8173(8) 0.9238(2) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.3613(9) 0.8323(8) 0.9452(2) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.3130 0.9046 0.9444 0.053 Uiso 1 1 calc R . . . .
C10 C 0.3255(10) 0.7407(9) 0.9679(2) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.2533 0.7514 0.9827 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3936(10) 0.6363(8) 0.9689(2) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.3681 0.5743 0.9842 0.060 Uiso 1 1 calc R . . . .
C12 C 0.4993(10) 0.6209(8) 0.9478(2) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.5468 0.5482 0.9487 0.059 Uiso 1 1 calc R . . . .
C13 C 0.5365(9) 0.7103(8) 0.9254(2) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.6096 0.6986 0.9110 0.055 Uiso 1 1 calc R . . . .
C14 C 0.3776(9) 0.6545(8) 0.8458(2) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.2552(9) 0.6838(8) 0.8586(2) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.2249 0.7629 0.8576 0.055 Uiso 1 1 calc R . . . .
C16 C 0.1776(10) 0.5985(9) 0.8726(3) 0.055(2) Uani 1 1 d . . . . .
H16 H 0.0937 0.6188 0.8813 0.066 Uiso 1 1 calc R . . . .
C17 C 0.2205(11) 0.4857(10) 0.8740(3) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.1660 0.4275 0.8838 0.070 Uiso 1 1 calc R . . . .
C19 C 0.4225(10) 0.5384(8) 0.8477(2) 0.050(2) Uani 1 1 d . . . . .
H19 H 0.5075 0.5183 0.8395 0.060 Uiso 1 1 calc R . . . .
C20 C 0.3848(9) 0.7697(8) 0.7779(2) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.2584(10) 0.8265(10) 0.7693(2) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.2253 0.8748 0.7876 0.066 Uiso 1 1 calc R . . . .
C22 C 0.1807(11) 0.8140(11) 0.7346(3) 0.066(3) Uani 1 1 d . . . . .
H22 H 0.0952 0.8529 0.7287 0.079 Uiso 1 1 calc R . . . .
C23 C 0.2334(14) 0.7415(10) 0.7087(3) 0.070(3) Uani 1 1 d . . . . .
H23 H 0.1825 0.7323 0.6846 0.084 Uiso 1 1 calc R . . . .
C24 C 0.3526(15) 0.6847(11) 0.7164(3) 0.076(4) Uani 1 1 d . . . . .
H24 H 0.3849 0.6351 0.6984 0.092 Uiso 1 1 calc R . . . .
C25 C 0.4277(12) 0.6992(9) 0.7510(3) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.5125 0.6589 0.7564 0.074 Uiso 1 1 calc R . . . .
C26 C 0.9153(12) 0.8103(11) 0.9360(3) 0.078(3) Uani 1 1 d . . . . .
H26A H 0.8609 0.7381 0.9334 0.117 Uiso 1 1 calc GR . . . .
H26B H 0.9809 0.8066 0.9588 0.117 Uiso 1 1 calc GR . . . .
H26C H 0.9651 0.8190 0.9143 0.117 Uiso 1 1 calc GR . . . .
C27 C 0.9010(10) 1.0733(11) 0.9417(3) 0.067(3) Uani 1 1 d . . . . .
H27A H 0.9421 1.0841 0.9186 0.101 Uiso 1 1 calc GR . . . .
H27B H 0.9737 1.0681 0.9630 0.101 Uiso 1 1 calc GR . . . .
H27C H 0.8413 1.1402 0.9452 0.101 Uiso 1 1 calc GR . . . .
C28 C 0.7181(9) 0.9240(11) 0.9821(2) 0.060(3) Uani 1 1 d . . . . .
H28A H 0.6458 0.9832 0.9821 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.7875 0.9359 1.0039 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.6781 0.8456 0.9833 0.090 Uiso 1 1 calc GR . . . .
C29 C 0.6950(11) 0.9129(12) 0.7409(3) 0.073(3) Uani 1 1 d . . . . .
H29A H 0.6889 0.8266 0.7430 0.087 Uiso 1 1 calc R . . . .
H29B H 0.7928 0.9354 0.7422 0.087 Uiso 1 1 calc R . . . .
C30 C 0.6162(14) 0.9544(12) 0.7051(3) 0.081(4) Uani 1 1 d . . . . .
H30C H 0.6688 1.0147 0.6933 0.098 Uiso 0.37(12) 1 calc R . P A 2
H30D H 0.5967 0.8882 0.6874 0.098 Uiso 0.37(12) 1 calc R . P A 2
H30A H 0.5476 0.8953 0.6948 0.098 Uiso 0.63(12) 1 calc R . P A 1
H30B H 0.6781 0.9716 0.6862 0.098 Uiso 0.63(12) 1 calc R . P A 1
C31A C 0.490(3) 1.003(2) 0.7147(6) 0.072(8) Uani 0.5 1 d . . P B 2
H31A H 0.4184 0.9421 0.7141 0.086 Uiso 0.5 1 calc R . P B 2
H31B H 0.4563 1.0667 0.6972 0.086 Uiso 0.5 1 calc R . P B 2
C31B C 0.544(4) 1.070(3) 0.7170(6) 0.086(8) Uani 0.5 1 d . . P B 1
H31C H 0.6026 1.1391 0.7147 0.103 Uiso 0.5 1 calc R . P B 1
H31D H 0.4547 1.0815 0.7014 0.103 Uiso 0.5 1 calc R . P B 1
C32 C 0.5264(12) 1.0506(9) 0.7536(3) 0.063(3) Uani 1 1 d . . . . .
H32C H 0.5624 1.1315 0.7531 0.076 Uiso 0.37(12) 1 calc R . P A 2
H32D H 0.4456 1.0502 0.7673 0.076 Uiso 0.37(12) 1 calc R . P A 2
H32A H 0.4344 1.0168 0.7549 0.076 Uiso 0.63(12) 1 calc R . P A 1
H32B H 0.5329 1.1258 0.7674 0.076 Uiso 0.63(12) 1 calc R . P A 1
C33 C 0.2656(11) 0.5967(11) 1.0881(3) 0.064(3) Uani 1 1 d . . . . .
H33C H 0.3445 0.5475 1.0984 0.077 Uiso 0.6(2) 1 calc R . P C 2
H33D H 0.2770 0.6756 1.0995 0.077 Uiso 0.6(2) 1 calc R . P C 2
H33A H 0.3098 0.6674 1.1002 0.077 Uiso 0.4(2) 1 calc R . P C 1
H33B H 0.3195 0.5270 1.0974 0.077 Uiso 0.4(2) 1 calc R . P C 1
C34A C 0.146(4) 0.547(4) 1.0956(9) 0.067(10) Uani 0.5 1 d . . P D 2
H34A H 0.1118 0.5879 1.1168 0.081 Uiso 0.5 1 calc R . P D 2
H34B H 0.1603 0.4635 1.1023 0.081 Uiso 0.5 1 calc R . P D 2
C34B C 0.109(3) 0.586(3) 1.0973(11) 0.062(11) Uani 0.5 1 d . . P D 1
H34C H 0.0983 0.5211 1.1151 0.074 Uiso 0.5 1 calc R . P D 1
H34D H 0.0755 0.6598 1.1072 0.074 Uiso 0.5 1 calc R . P D 1
C35 C 0.0380(10) 0.5588(13) 1.0593(3) 0.077(4) Uani 1 1 d . . . . .
H35C H -0.0303 0.4945 1.0570 0.092 Uiso 0.6(2) 1 calc R . P C 2
H35D H -0.0091 0.6357 1.0577 0.092 Uiso 0.6(2) 1 calc R . P C 2
H35A H -0.0140 0.4846 1.0600 0.092 Uiso 0.4(2) 1 calc R . P C 1
H35B H -0.0280 0.6221 1.0512 0.092 Uiso 0.4(2) 1 calc R . P C 1
C36 C 0.1381(10) 0.5477(11) 1.0324(3) 0.068(3) Uani 1 1 d . . . . .
H36A H 0.1570 0.4640 1.0278 0.082 Uiso 1 1 calc R . . . .
H36B H 0.1020 0.5848 1.0083 0.082 Uiso 1 1 calc R . . . .
Dy Dy 0.71660(4) 0.97023(4) 0.83508(2) 0.03861(13) Uani 1 1 d . . . . .
N N 0.6810(7) 0.9432(6) 0.89804(17) 0.0390(16) Uani 1 1 d . . . . .
O1 O 0.6312(6) 0.9705(6) 0.77048(15) 0.0498(14) Uani 1 1 d . . . . .
O2 O 0.2586(6) 0.6050(7) 1.04851(16) 0.0588(17) Uani 1 1 d . . . . .
P1 P 0.5186(2) 0.93027(19) 0.89293(5) 0.0363(5) Uani 1 1 d . . . . .
P2 P 0.4741(2) 0.7679(2) 0.82494(6) 0.0396(5) Uani 1 1 d . . . . .
S S 0.6707(2) 0.7225(2) 0.82601(7) 0.0489(5) Uani 1 1 d . . . . .
Si Si 0.7996(2) 0.9380(2) 0.93849(6) 0.0463(6) Uani 1 1 d . . . . .
H1A H 1.074(2) 0.935(5) 0.8347(17) 0.04(2) Uiso 1 1 d D . . . .
H2A H 0.658(6) 1.276(2) 0.8324(16) 0.05(2) Uiso 1 1 d D . . . .
H2B H 0.742(6) 1.169(6) 0.8115(12) 0.07(3) Uiso 1 1 d D . . . .
H1B H 0.947(6) 1.008(5) 0.8535(17) 0.07(3) Uiso 1 1 d D . . . .
H2C H 0.601(4) 1.134(5) 0.8324(18) 0.10(4) Uiso 1 1 d D . . . .
H1C H 0.930(7) 0.863(3) 0.843(2) 0.10(4) Uiso 1 1 d D . . . .
H2D H 0.752(5) 1.172(5) 0.8584(10) 0.03(2) Uiso 1 1 d D . . . .
H1D H 0.921(7) 0.963(7) 0.8081(10) 0.19(8) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 Dy 2.505(10) . ?
B1 H1A 1.036(18) . ?
B1 H1B 1.041(18) . ?
B1 H1C 1.052(18) . ?
B1 H1D 1.044(18) . ?
B2 Dy 2.511(12) . ?
B2 H2A 1.033(17) . ?
B2 H2B 1.050(18) . ?
B2 H2C 1.036(18) . ?
B2 H2D 1.053(18) . ?
C1 H1 1.0000 . ?
C1 Dy 2.652(8) . ?
C1 P1 1.762(8) . ?
C1 P2 1.741(8) . ?
C1A H1AA 0.9500 . ?
C1A C17 1.403(15) . ?
C1A C19 1.373(13) . ?
C2 C3 1.398(11) . ?
C2 C7 1.385(11) . ?
C2 P1 1.800(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(12) . ?
C8 C13 1.392(12) . ?
C8 P1 1.814(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(12) . ?
C14 C19 1.394(13) . ?
C14 P2 1.824(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.352(14) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.401(13) . ?
C20 C25 1.369(13) . ?
C20 P2 1.807(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.337(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(14) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 Si 1.857(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 Si 1.833(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 Si 1.865(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.494(15) . ?
C29 O1 1.465(11) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31A 1.44(3) . ?
C30 C31B 1.58(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32 1.50(2) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32 1.37(2) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O1 1.451(11) . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34A 1.37(4) . ?
C33 C34B 1.63(3) . ?
C33 O2 1.424(11) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35 1.58(4) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35 1.48(4) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.477(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O2 1.411(11) . ?
Dy N 2.365(6) . ?
Dy O1 2.373(5) . ?
Dy P1 3.071(2) . ?
Dy P2 3.304(2) . ?
Dy S 2.873(3) . ?
Dy H2B 2.45(7) . ?
Dy H1B 2.32(6) . ?
Dy H2C 2.19(7) . ?
Dy H1C 2.41(7) . ?
Dy H2D 2.46(6) . ?
Dy H1D 2.35(7) . ?
N P1 1.591(7) . ?
N Si 1.747(7) . ?
P2 S 1.997(3) . ?

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
Dy B1 H1A 178(4) . . ?
Dy B1 H1B 68(3) . . ?
Dy B1 H1C 73(4) . . ?
Dy B1 H1D 69(4) . . ?
H1A B1 H1B 111(2) . . ?
H1A B1 H1C 109(2) . . ?
H1A B1 H1D 110(2) . . ?
H1B B1 H1C 108(2) . . ?
H1B B1 H1D 109(2) . . ?
H1C B1 H1D 108(2) . . ?
Dy B2 H2A 172(4) . . ?
Dy B2 H2B 74(4) . . ?
Dy B2 H2C 60(4) . . ?
Dy B2 H2D 75(3) . . ?
H2A B2 H2B 110(2) . . ?
H2A B2 H2C 111(2) . . ?
H2A B2 H2D 110(2) . . ?
H2B B2 H2C 110(2) . . ?
H2B B2 H2D 106(2) . . ?
H2C B2 H2D 109(2) . . ?
Dy C1 H1 115.7 . . ?
P1 C1 H1 115.7 . . ?
P1 C1 Dy 85.7(3) . . ?
P2 C1 H1 115.7 . . ?
P2 C1 Dy 95.3(3) . . ?
P2 C1 P1 121.8(5) . . ?
C17 C1A H1AA 120.6 . . ?
C19 C1A H1AA 120.6 . . ?
C19 C1A C17 118.7(9) . . ?
C3 C2 P1 119.1(6) . . ?
C7 C2 C3 117.3(8) . . ?
C7 C2 P1 123.5(7) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(9) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(9) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(9) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(9) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.7(8) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 P1 122.7(7) . . ?
C13 C8 C9 118.6(8) . . ?
C13 C8 P1 118.7(6) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(9) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(8) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(9) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(8) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C19 119.8(8) . . ?
C15 C14 P2 119.2(7) . . ?
C19 C14 P2 121.0(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(9) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(9) . . ?
C17 C16 H16 119.9 . . ?
C1A C17 H17 119.4 . . ?
C16 C17 C1A 121.3(9) . . ?
C16 C17 H17 119.4 . . ?
C1A C19 C14 120.0(9) . . ?
C1A C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C21 C20 P2 121.5(7) . . ?
C25 C20 C21 117.4(8) . . ?
C25 C20 P2 120.2(8) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(9) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 121.4 . . ?
C21 C22 C23 117.2(11) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.5(10) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(11) . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 122.4(11) . . ?
C20 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si C27 H27A 109.5 . . ?
Si C27 H27B 109.5 . . ?
Si C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si C28 H28A 109.5 . . ?
Si C28 H28B 109.5 . . ?
Si C28 H28C 109.5 . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
O1 C29 H29A 110.7 . . ?
O1 C29 H29B 110.7 . . ?
O1 C29 C30 105.4(9) . . ?
C29 C30 H30C 110.5 . . ?
C29 C30 H30D 110.5 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
C29 C30 C31B 103.2(12) . . ?
H30C C30 H30D 108.7 . . ?
H30A C30 H30B 109.1 . . ?
C31A C30 C29 106.2(12) . . ?
C31A C30 H30C 110.5 . . ?
C31A C30 H30D 110.5 . . ?
C31B C30 H30A 111.1 . . ?
C31B C30 H30B 111.1 . . ?
C30 C31A H31A 110.8 . . ?
C30 C31A H31B 110.8 . . ?
C30 C31A C32 104.9(16) . . ?
H31A C31A H31B 108.8 . . ?
C32 C31A H31A 110.8 . . ?
C32 C31A H31B 110.8 . . ?
C30 C31B H31C 110.9 . . ?
C30 C31B H31D 110.9 . . ?
H31C C31B H31D 108.9 . . ?
C32 C31B C30 104.4(18) . . ?
C32 C31B H31C 110.9 . . ?
C32 C31B H31D 110.9 . . ?
C31A C32 H32C 111.0 . . ?
C31A C32 H32D 111.0 . . ?
C31B C32 H32A 109.8 . . ?
C31B C32 H32B 109.8 . . ?
C31B C32 O1 109.4(16) . . ?
H32C C32 H32D 109.0 . . ?
H32A C32 H32B 108.2 . . ?
O1 C32 C31A 103.7(12) . . ?
O1 C32 H32C 111.0 . . ?
O1 C32 H32D 111.0 . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
H33C C33 H33D 108.5 . . ?
H33A C33 H33B 108.6 . . ?
C34A C33 H33C 110.3 . . ?
C34A C33 H33D 110.3 . . ?
C34A C33 O2 107.2(16) . . ?
C34B C33 H33A 110.4 . . ?
C34B C33 H33B 110.4 . . ?
O2 C33 H33C 110.3 . . ?
O2 C33 H33D 110.3 . . ?
O2 C33 H33A 110.4 . . ?
O2 C33 H33B 110.4 . . ?
O2 C33 C34B 106.7(17) . . ?
C33 C34A H34A 110.2 . . ?
C33 C34A H34B 110.2 . . ?
C33 C34A C35 108(2) . . ?
H34A C34A H34B 108.5 . . ?
C35 C34A H34A 110.2 . . ?
C35 C34A H34B 110.2 . . ?
C33 C34B H34C 111.8 . . ?
C33 C34B H34D 111.8 . . ?
H34C C34B H34D 109.6 . . ?
C35 C34B C33 100(2) . . ?
C35 C34B H34C 111.8 . . ?
C35 C34B H34D 111.8 . . ?
C34A C35 H35C 112.5 . . ?
C34A C35 H35D 112.5 . . ?
C34B C35 H35A 109.5 . . ?
C34B C35 H35B 109.5 . . ?
H35C C35 H35D 110.0 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34A 96.1(14) . . ?
C36 C35 C34B 110.8(14) . . ?
C36 C35 H35C 112.5 . . ?
C36 C35 H35D 112.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
O2 C36 C35 106.5(8) . . ?
O2 C36 H36A 110.4 . . ?
O2 C36 H36B 110.4 . . ?
B1 Dy B2 103.9(4) . . ?
B1 Dy C1 155.5(4) . . ?
B1 Dy P1 134.5(3) . . ?
B1 Dy P2 127.9(3) . . ?
B1 Dy S 91.0(3) . . ?
B1 Dy H2B 88.3(12) . . ?
B1 Dy H1B 24.5(5) . . ?
B1 Dy H2C 128.1(7) . . ?
B1 Dy H1C 24.6(5) . . ?
B1 Dy H2D 91.3(12) . . ?
B1 Dy H1D 24.6(5) . . ?
B2 Dy C1 99.5(4) . . ?
B2 Dy P1 94.4(3) . . ?
B2 Dy P2 127.4(3) . . ?
B2 Dy S 163.1(3) . . ?
B2 Dy H2B 24.4(5) . . ?
B2 Dy H1B 86.2(13) . . ?
B2 Dy H2C 24.3(5) . . ?
B2 Dy H1C 127.4(9) . . ?
B2 Dy H2D 24.4(5) . . ?
B2 Dy H1D 98(2) . . ?
C1 Dy P1 34.90(17) . . ?
C1 Dy P2 31.64(18) . . ?
C1 Dy S 66.90(19) . . ?
C1 Dy H2B 116.2(12) . . ?
C1 Dy H1B 155.2(16) . . ?
C1 Dy H2C 75.7(7) . . ?
C1 Dy H1C 130.9(6) . . ?
C1 Dy H2D 107.7(13) . . ?
C1 Dy H1D 155.8(19) . . ?
N Dy B1 105.0(3) . . ?
N Dy B2 96.8(3) . . ?
N Dy C1 64.8(2) . . ?
N Dy O1 150.1(2) . . ?
N Dy P1 30.67(16) . . ?
N Dy P2 79.62(16) . . ?
N Dy S 86.58(17) . . ?
N Dy H2B 119.4(8) . . ?
N Dy H1B 90.6(15) . . ?
N Dy H2C 90.7(17) . . ?
N Dy H1C 93.0(17) . . ?
N Dy H2D 79.9(11) . . ?
N Dy H1D 129.5(5) . . ?
O1 Dy B1 102.8(3) . . ?
O1 Dy B2 87.2(3) . . ?
O1 Dy C1 85.2(2) . . ?
O1 Dy P1 119.61(15) . . ?
O1 Dy P2 74.60(16) . . ?
O1 Dy S 81.90(17) . . ?
O1 Dy H2B 72.2(12) . . ?
O1 Dy H1B 119.3(15) . . ?
O1 Dy H2C 80.8(17) . . ?
O1 Dy H1C 108.1(19) . . ?
O1 Dy H2D 110.6(7) . . ?
O1 Dy H1D 78.8(7) . . ?
P1 Dy P2 57.24(6) . . ?
P1 Dy H2B 118.4(6) . . ?
P1 Dy H1B 121.1(15) . . ?
P1 Dy H2C 77.5(13) . . ?
P1 Dy H1C 117.4(13) . . ?
P1 Dy H2D 88.8(13) . . ?
P1 Dy H1D 158.6(8) . . ?
P2 Dy H2B 135.4(15) . . ?
P2 Dy H1B 145.6(15) . . ?
P2 Dy H2C 103.2(6) . . ?
P2 Dy H1C 105.1(8) . . ?
P2 Dy H2D 139.3(13) . . ?
P2 Dy H1D 125(2) . . ?
S Dy P1 80.06(6) . . ?
S Dy P2 36.89(6) . . ?
S Dy H2B 153.3(10) . . ?
S Dy H1B 110.3(12) . . ?
S Dy H2C 139.8(6) . . ?
S Dy H1C 68.6(9) . . ?
S Dy H2D 166.4(10) . . ?
S Dy H1D 93(2) . . ?
H2B Dy H1B 78(2) . . ?
H2B Dy H2C 42.8(8) . . ?
H2B Dy H1C 112.9(13) . . ?
H2B Dy H2D 40.2(8) . . ?
H2B Dy H1D 76(2) . . ?
H1B Dy H2C 109.8(13) . . ?
H1B Dy H1C 42.0(8) . . ?
H1B Dy H2D 69.0(14) . . ?
H1B Dy H1D 42.8(8) . . ?
H2C Dy H1C 151.6(11) . . ?
H2C Dy H2D 42.5(8) . . ?
H2C Dy H1D 119(2) . . ?
H1C Dy H2D 110.7(16) . . ?
H1C Dy H1D 41.8(8) . . ?
H2D Dy H1D 95(3) . . ?
P1 N Dy 100.0(3) . . ?
P1 N Si 130.1(4) . . ?
Si N Dy 129.9(3) . . ?
C29 O1 Dy 125.9(5) . . ?
C32 O1 C29 108.9(7) . . ?
C32 O1 Dy 123.7(5) . . ?
C36 O2 C33 108.1(7) . . ?
C1 P1 C2 106.1(4) . . ?
C1 P1 C8 114.8(4) . . ?
C1 P1 Dy 59.4(3) . . ?
C2 P1 C8 105.0(4) . . ?
C2 P1 Dy 114.2(3) . . ?
C8 P1 Dy 140.5(3) . . ?
N P1 C1 107.2(4) . . ?
N P1 C2 113.6(4) . . ?
N P1 C8 110.3(4) . . ?
N P1 Dy 49.3(2) . . ?
C1 P2 C14 114.2(4) . . ?
C1 P2 C20 109.7(4) . . ?
C1 P2 Dy 53.0(3) . . ?
C1 P2 S 109.3(3) . . ?
C14 P2 Dy 148.9(3) . . ?
C14 P2 S 111.3(3) . . ?
C20 P2 C14 100.4(4) . . ?
C20 P2 Dy 110.6(3) . . ?
C20 P2 S 111.8(3) . . ?
S P2 Dy 59.75(9) . . ?
P2 S Dy 83.36(10) . . ?
C26 Si C28 107.9(5) . . ?
C27 Si C26 109.4(6) . . ?
C27 Si C28 108.0(5) . . ?
N Si C26 109.4(5) . . ?
N Si C27 108.8(4) . . ?
N Si C28 113.3(4) . . ?

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
C2 C3 C4 C5 -0.1(14) . . . . ?
C3 C2 C7 C6 -1.8(12) . . . . ?
C3 C2 P1 C1 -134.9(6) . . . . ?
C3 C2 P1 C8 103.2(7) . . . . ?
C3 C2 P1 Dy -71.7(7) . . . . ?
C3 C2 P1 N -17.4(7) . . . . ?
C3 C4 C5 C6 -4.4(14) . . . . ?
C4 C5 C6 C7 5.7(14) . . . . ?
C5 C6 C7 C2 -2.5(13) . . . . ?
C7 C2 C3 C4 3.1(12) . . . . ?
C7 C2 P1 C1 48.5(8) . . . . ?
C7 C2 P1 C8 -73.4(7) . . . . ?
C7 C2 P1 Dy 111.7(7) . . . . ?
C7 C2 P1 N 166.0(6) . . . . ?
C8 C9 C10 C11 -0.6(14) . . . . ?
C9 C8 C13 C12 0.1(13) . . . . ?
C9 C8 P1 C1 -104.2(8) . . . . ?
C9 C8 P1 C2 11.9(8) . . . . ?
C9 C8 P1 Dy -175.5(5) . . . . ?
C9 C8 P1 N 134.6(7) . . . . ?
C9 C10 C11 C12 0.7(15) . . . . ?
C10 C11 C12 C13 -0.4(14) . . . . ?
C11 C12 C13 C8 -0.1(14) . . . . ?
C13 C8 C9 C10 0.2(13) . . . . ?
C13 C8 P1 C1 74.3(8) . . . . ?
C13 C8 P1 C2 -169.6(7) . . . . ?
C13 C8 P1 Dy 3.0(10) . . . . ?
C13 C8 P1 N -46.8(8) . . . . ?
C14 C15 C16 C17 0.1(14) . . . . ?
C15 C14 C19 C1A 1.6(13) . . . . ?
C15 C14 P2 C1 34.9(8) . . . . ?
C15 C14 P2 C20 -82.3(7) . . . . ?
C15 C14 P2 Dy 92.9(8) . . . . ?
C15 C14 P2 S 159.2(6) . . . . ?
C15 C16 C17 C1A -0.1(15) . . . . ?
C17 C1A C19 C14 -1.6(13) . . . . ?
C19 C1A C17 C16 0.8(14) . . . . ?
C19 C14 C15 C16 -0.8(13) . . . . ?
C19 C14 P2 C1 -147.6(7) . . . . ?
C19 C14 P2 C20 95.1(7) . . . . ?
C19 C14 P2 Dy -89.7(9) . . . . ?
C19 C14 P2 S -23.3(8) . . . . ?
C20 C21 C22 C23 0.3(15) . . . . ?
C21 C20 C25 C24 0.9(15) . . . . ?
C21 C20 P2 C1 -42.2(9) . . . . ?
C21 C20 P2 C14 78.4(8) . . . . ?
C21 C20 P2 Dy -99.0(7) . . . . ?
C21 C20 P2 S -163.5(7) . . . . ?
C21 C22 C23 C24 0.8(17) . . . . ?
C22 C23 C24 C25 -1.1(18) . . . . ?
C23 C24 C25 C20 0.2(18) . . . . ?
C25 C20 C21 C22 -1.2(14) . . . . ?
C25 C20 P2 C1 148.7(8) . . . . ?
C25 C20 P2 C14 -90.8(8) . . . . ?
C25 C20 P2 Dy 91.9(8) . . . . ?
C25 C20 P2 S 27.3(9) . . . . ?
C29 C30 C31A C32 31(2) . . . . ?
C29 C30 C31B C32 -29(2) . . . . ?
C30 C29 O1 C32 -4.5(12) . . . . ?
C30 C29 O1 Dy -171.0(7) . . . . ?
C30 C31A C32 O1 -32.9(19) . . . . ?
C30 C31B C32 O1 27(2) . . . . ?
C31A C32 O1 C29 22.8(15) . . . . ?
C31A C32 O1 Dy -170.3(12) . . . . ?
C31B C32 O1 C29 -15.4(18) . . . . ?
C31B C32 O1 Dy 151.4(16) . . . . ?
C33 C34A C35 C36 33(2) . . . . ?
C33 C34B C35 C36 3(2) . . . . ?
C34A C33 O2 C36 -6(2) . . . . ?
C34A C35 C36 O2 -36.1(19) . . . . ?
C34B C33 O2 C36 -27.1(16) . . . . ?
C34B C35 C36 O2 -20(2) . . . . ?
C35 C36 O2 C33 29.3(12) . . . . ?
Dy C1 P1 C2 108.9(3) . . . . ?
Dy C1 P1 C8 -135.6(3) . . . . ?
Dy C1 P1 N -12.8(4) . . . . ?
Dy C1 P2 C14 146.8(3) . . . . ?
Dy C1 P2 C20 -101.4(4) . . . . ?
Dy C1 P2 S 21.5(3) . . . . ?
Dy N P1 C1 14.6(4) . . . . ?
Dy N P1 C2 -102.3(3) . . . . ?
Dy N P1 C8 140.2(3) . . . . ?
Dy N Si C26 -63.2(6) . . . . ?
Dy N Si C27 56.2(6) . . . . ?
Dy N Si C28 176.3(5) . . . . ?
O1 C29 C30 C31A -16.5(16) . . . . ?
O1 C29 C30 C31B 19.7(17) . . . . ?
O2 C33 C34A C35 -18(3) . . . . ?
O2 C33 C34B C35 14(2) . . . . ?
P1 C1 P2 C14 58.6(6) . . . . ?
P1 C1 P2 C20 170.4(5) . . . . ?
P1 C1 P2 Dy -88.2(5) . . . . ?
P1 C1 P2 S -66.7(5) . . . . ?
P1 C2 C3 C4 -173.7(7) . . . . ?
P1 C2 C7 C6 174.9(7) . . . . ?
P1 C8 C9 C10 178.7(7) . . . . ?
P1 C8 C13 C12 -178.4(7) . . . . ?
P1 N Si C26 116.4(6) . . . . ?
P1 N Si C27 -124.2(6) . . . . ?
P1 N Si C28 -4.1(7) . . . . ?
P2 C1 P1 C2 -157.5(5) . . . . ?
P2 C1 P1 C8 -42.1(7) . . . . ?
P2 C1 P1 Dy 93.6(5) . . . . ?
P2 C1 P1 N 80.8(6) . . . . ?
P2 C14 C15 C16 176.7(7) . . . . ?
P2 C14 C19 C1A -175.9(7) . . . . ?
P2 C20 C21 C22 -170.6(8) . . . . ?
P2 C20 C25 C24 170.5(9) . . . . ?
Si N P1 C1 -165.1(5) . . . . ?
Si N P1 C2 78.0(6) . . . . ?
Si N P1 C8 -39.5(6) . . . . ?
Si N P1 Dy -179.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1040821'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 B2 Er N O P2 S Si, C4 H8 O'
_chemical_formula_sum            'C36 H54 B2 Er N O2 P2 S Si'
_chemical_formula_weight         843.77
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.835(2)
_cell_length_b                   11.424(2)
_cell_length_c                   36.010(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.21(3)
_cell_angle_gamma                90
_cell_volume                     4013.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.006
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            36768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.173
_diffrn_reflns_theta_min         1.872
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7110
_reflns_number_total             10832
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         0.990
_refine_diff_density_min         -3.548
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0988P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H30C)=Sof(H30D)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Fixed Sof: C31A(0.6) H31A(0.6) H31B(0.6) C31B(0.4) H31C(0.4) H31D(0.4)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30C,H30D), C30(H30A,H30B), C31A(H31A,H31B), C31B(H31C,
 H31D), C32(H32C,H32D), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
B1 B 0.9706(9) 0.4398(10) 0.8353(3) 0.054(2) Uani 1 1 d . . . . .
H1A H 1.086(9) 0.436(8) 0.837(2) 0.06(2) Uiso 1 1 d . . . . .
H1B H 0.905(12) 0.355(11) 0.844(3) 0.10(4) Uiso 1 1 d . . . . .
H1C H 0.941(10) 0.523(8) 0.850(3) 0.06(3) Uiso 1 1 d . . . . .
H1D H 0.913(11) 0.451(9) 0.805(3) 0.08(3) Uiso 1 1 d . . . . .
B2 B 0.6852(12) 0.6878(10) 0.8332(3) 0.062(3) Uani 1 1 d . . . . .
H2A H 0.670(9) 0.792(9) 0.833(2) 0.06(3) Uiso 1 1 d . . . . .
H2B H 0.748(8) 0.604(8) 0.817(2) 0.05(2) Uiso 1 1 d . . . . .
H2C H 0.601(12) 0.620(11) 0.831(3) 0.10(4) Uiso 1 1 d . . . . .
H2D H 0.746(6) 0.645(5) 0.8527(17) 0.020(14) Uiso 1 1 d . . . . .
C1 C 0.4661(6) 0.4057(6) 0.8452(2) 0.0404(14) Uani 1 1 d . . . . .
H1 H 0.3906 0.4576 0.8335 0.048 Uiso 1 1 calc R . . . .
C2 C 0.4340(6) 0.5626(6) 0.90514(19) 0.0397(14) Uani 1 1 d . . . . .
C3 C 0.5085(7) 0.6468(7) 0.9267(2) 0.0451(16) Uani 1 1 d . . . . .
H3 H 0.6050 0.6386 0.9321 0.054 Uiso 1 1 calc R . . . .
C4 C 0.4448(8) 0.7422(7) 0.9402(2) 0.0492(17) Uani 1 1 d . . . . .
H4 H 0.4969 0.7980 0.9556 0.059 Uiso 1 1 calc R . . . .
C5 C 0.3050(9) 0.7565(7) 0.9314(2) 0.0534(19) Uani 1 1 d . . . . .
H5 H 0.2604 0.8216 0.9411 0.064 Uiso 1 1 calc R . . . .
C6 C 0.2302(7) 0.6766(7) 0.9087(2) 0.0495(17) Uani 1 1 d . . . . .
H6 H 0.1347 0.6885 0.9020 0.059 Uiso 1 1 calc R . . . .
C7 C 0.2928(7) 0.5788(7) 0.8956(2) 0.0452(16) Uani 1 1 d . . . . .
H7 H 0.2404 0.5233 0.8802 0.054 Uiso 1 1 calc R . . . .
C8 C 0.4668(6) 0.3175(6) 0.92328(18) 0.0382(14) Uani 1 1 d . . . . .
C9 C 0.3607(7) 0.3321(7) 0.9451(2) 0.0432(15) Uani 1 1 d . . . . .
H9 H 0.3124 0.4042 0.9445 0.052 Uiso 1 1 calc R . . . .
C10 C 0.3253(8) 0.2417(7) 0.9678(2) 0.0522(19) Uani 1 1 d . . . . .
H10 H 0.2535 0.2528 0.9828 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3929(8) 0.1364(7) 0.9687(2) 0.0506(18) Uani 1 1 d . . . . .
H11 H 0.3663 0.0749 0.9840 0.061 Uiso 1 1 calc R . . . .
C12 C 0.5004(8) 0.1188(7) 0.9475(2) 0.0471(16) Uani 1 1 d . . . . .
H12 H 0.5471 0.0459 0.9480 0.056 Uiso 1 1 calc R . . . .
C13 C 0.5373(7) 0.2108(7) 0.9253(2) 0.0450(15) Uani 1 1 d . . . . .
H13 H 0.6122 0.2009 0.9114 0.054 Uiso 1 1 calc R . . . .
C14 C 0.3819(7) 0.1549(7) 0.8451(2) 0.0446(15) Uani 1 1 d . . . . .
C15 C 0.2589(7) 0.1846(7) 0.8581(2) 0.0469(16) Uani 1 1 d . . . . .
H15 H 0.2285 0.2636 0.8572 0.056 Uiso 1 1 calc R . . . .
C16 C 0.1804(8) 0.0976(8) 0.8724(2) 0.0531(18) Uani 1 1 d . . . . .
H16 H 0.0962 0.1174 0.8811 0.064 Uiso 1 1 calc R . . . .
C17 C 0.2241(10) -0.0149(8) 0.8738(3) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.1697 -0.0736 0.8834 0.075 Uiso 1 1 calc R . . . .
C18 C 0.3481(10) -0.0460(7) 0.8612(2) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.3781 -0.1251 0.8624 0.069 Uiso 1 1 calc R . . . .
C19 C 0.4266(9) 0.0398(7) 0.8471(2) 0.0509(17) Uani 1 1 d . . . . .
H19 H 0.5115 0.0197 0.8387 0.061 Uiso 1 1 calc R . . . .
C20 C 0.3855(8) 0.2699(7) 0.7770(2) 0.0469(16) Uani 1 1 d . . . . .
C21 C 0.2611(8) 0.3268(8) 0.7694(2) 0.0532(19) Uani 1 1 d . . . . .
H21 H 0.2288 0.3757 0.7878 0.064 Uiso 1 1 calc R . . . .
C22 C 0.1836(10) 0.3118(10) 0.7347(3) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.0980 0.3507 0.7293 0.081 Uiso 1 1 calc R . . . .
C23 C 0.2305(11) 0.2409(9) 0.7080(3) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.1774 0.2315 0.6843 0.079 Uiso 1 1 calc R . . . .
C24 C 0.3524(12) 0.1844(9) 0.7156(3) 0.072(3) Uani 1 1 d . . . . .
H24 H 0.3837 0.1349 0.6972 0.086 Uiso 1 1 calc R . . . .
C25 C 0.4324(10) 0.1992(8) 0.7504(2) 0.061(2) Uani 1 1 d . . . . .
H25 H 0.5182 0.1606 0.7556 0.073 Uiso 1 1 calc R . . . .
C26 C 0.9186(10) 0.3120(11) 0.9362(3) 0.079(3) Uani 1 1 d . . . . .
H26A H 0.8655 0.2398 0.9314 0.119 Uiso 1 1 calc GR . . . .
H26B H 0.9781 0.3053 0.9600 0.119 Uiso 1 1 calc GR . . . .
H26C H 0.9749 0.3247 0.9159 0.119 Uiso 1 1 calc GR . . . .
C27 C 0.9024(9) 0.5754(10) 0.9419(3) 0.067(2) Uani 1 1 d . . . . .
H27A H 0.9323 0.5931 0.9175 0.100 Uiso 1 1 calc GR . . . .
H27B H 0.9827 0.5656 0.9606 0.100 Uiso 1 1 calc GR . . . .
H27C H 0.8459 0.6399 0.9493 0.100 Uiso 1 1 calc GR . . . .
C28 C 0.7185(8) 0.4256(9) 0.9818(2) 0.056(2) Uani 1 1 d . . . . .
H28A H 0.6474 0.4856 0.9819 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.7880 0.4368 1.0035 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.6772 0.3479 0.9831 0.085 Uiso 1 1 calc GR . . . .
C29 C 0.6966(10) 0.4153(11) 0.7406(2) 0.072(3) Uani 1 1 d . . . . .
H29A H 0.6932 0.3290 0.7427 0.086 Uiso 1 1 calc R . . . .
H29B H 0.7936 0.4398 0.7418 0.086 Uiso 1 1 calc R . . . .
C30 C 0.6170(13) 0.4551(10) 0.7049(3) 0.078(3) Uani 1 1 d . . . . .
H30C H 0.6701 0.5138 0.6925 0.094 Uiso 0.54(11) 1 calc R . P A 2
H30D H 0.5969 0.3880 0.6877 0.094 Uiso 0.54(11) 1 calc R . P A 2
H30A H 0.5467 0.3968 0.6954 0.094 Uiso 0.46(11) 1 calc R . P A 1
H30B H 0.6779 0.4700 0.6855 0.094 Uiso 0.46(11) 1 calc R . P A 1
C31A C 0.494(2) 0.5050(17) 0.7139(6) 0.079(6) Uani 0.6 1 d . . P B 2
H31A H 0.4205 0.4452 0.7126 0.095 Uiso 0.6 1 calc R . P B 2
H31B H 0.4635 0.5692 0.6963 0.095 Uiso 0.6 1 calc R . P B 2
C31B C 0.547(3) 0.576(3) 0.7174(5) 0.068(6) Uani 0.4 1 d . . P B 1
H31C H 0.6086 0.6439 0.7160 0.082 Uiso 0.4 1 calc R . P B 1
H31D H 0.4588 0.5917 0.7015 0.082 Uiso 0.4 1 calc R . P B 1
C32 C 0.5262(11) 0.5524(9) 0.7541(3) 0.065(2) Uani 1 1 d . . . . .
H32C H 0.5616 0.6336 0.7542 0.078 Uiso 0.54(11) 1 calc R . P A 2
H32D H 0.4443 0.5502 0.7675 0.078 Uiso 0.54(11) 1 calc R . P A 2
H32A H 0.4343 0.5176 0.7546 0.078 Uiso 0.46(11) 1 calc R . P A 1
H32B H 0.5310 0.6260 0.7687 0.078 Uiso 0.46(11) 1 calc R . P A 1
C33 C 0.2633(9) 0.0962(10) 1.0882(2) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.2966 0.1706 1.1001 0.077 Uiso 1 1 calc R . . . .
H33B H 0.3266 0.0328 1.0978 0.077 Uiso 1 1 calc R . . . .
C34 C 0.1226(12) 0.0706(14) 1.0968(3) 0.100(5) Uani 1 1 d . . . . .
H34A H 0.0887 0.1349 1.1116 0.119 Uiso 1 1 calc R . . . .
H34B H 0.1212 -0.0032 1.1111 0.119 Uiso 1 1 calc R . . . .
C35 C 0.0363(10) 0.0597(12) 1.0598(3) 0.081(3) Uani 1 1 d . . . . .
H35A H -0.0214 0.1301 1.0543 0.097 Uiso 1 1 calc R . . . .
H35B H -0.0237 -0.0100 1.0592 0.097 Uiso 1 1 calc R . . . .
C36 C 0.1380(9) 0.0475(9) 1.0322(3) 0.065(2) Uani 1 1 d . . . . .
H36A H 0.1570 -0.0361 1.0278 0.079 Uiso 1 1 calc R . . . .
H36B H 0.1025 0.0844 1.0081 0.079 Uiso 1 1 calc R . . . .
Er Er 0.71743(3) 0.46978(3) 0.83502(2) 0.03940(10) Uani 1 1 d . . . . .
N N 0.6842(5) 0.4421(5) 0.89751(17) 0.0416(13) Uani 1 1 d . . . . .
O1 O 0.6324(5) 0.4704(5) 0.77083(15) 0.0498(12) Uani 1 1 d . . . . .
O2 O 0.2581(6) 0.1051(6) 1.04856(15) 0.0606(15) Uani 1 1 d . . . . .
P1 P 0.52041(16) 0.43017(16) 0.89268(5) 0.0368(3) Uani 1 1 d . . . . .
P2 P 0.47658(18) 0.26913(17) 0.82448(5) 0.0411(4) Uani 1 1 d . . . . .
S S 0.67342(19) 0.22433(18) 0.82537(6) 0.0486(4) Uani 1 1 d . . . . .
Si Si 0.7999(2) 0.4376(2) 0.93829(6) 0.0474(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1A 1.13(9) . ?
B1 H1B 1.22(12) . ?
B1 H1C 1.14(9) . ?
B1 H1D 1.16(11) . ?
B1 Er 2.512(9) . ?
B2 H2A 1.20(10) . ?
B2 H2B 1.30(8) . ?
B2 H2C 1.13(13) . ?
B2 H2D 1.00(6) . ?
B2 Er 2.511(12) . ?
C1 H1 1.0000 . ?
C1 Er 2.647(6) . ?
C1 P1 1.750(7) . ?
C1 P2 1.737(7) . ?
C2 C3 1.385(10) . ?
C2 C7 1.400(9) . ?
C2 P1 1.819(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(8) . ?
C8 C13 1.400(10) . ?
C8 P1 1.815(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(10) . ?
C14 C19 1.386(11) . ?
C14 P2 1.815(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.355(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(11) . ?
C20 C25 1.374(11) . ?
C20 P2 1.827(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.358(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.406(13) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 Si 1.858(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 Si 1.864(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 Si 1.853(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.489(14) . ?
C29 O1 1.467(10) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31A 1.41(2) . ?
C30 C31B 1.63(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32 1.54(2) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32 1.39(2) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O1 1.474(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.485(13) . ?
C33 O2 1.424(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.492(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.500(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O2 1.414(10) . ?
Er H1B 2.25(12) . ?
Er H1C 2.28(10) . ?
Er H1D 2.32(11) . ?
Er H2B 1.70(9) . ?
Er H2C 2.05(12) . ?
Er H2D 2.11(6) . ?
Er N 2.336(6) . ?
Er O1 2.357(5) . ?
Er P1 3.0466(18) . ?
Er P2 3.284(2) . ?
Er S 2.852(2) . ?
N P1 1.604(6) . ?
N Si 1.742(6) . ?
P2 S 1.999(3) . ?

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
H1A B1 H1B 121(7) . . ?
H1A B1 H1C 109(7) . . ?
H1A B1 H1D 116(7) . . ?
H1B B1 H1C 112(7) . . ?
H1B B1 H1D 96(8) . . ?
H1C B1 H1D 102(7) . . ?
Er B1 H1A 174(5) . . ?
Er B1 H1B 63(6) . . ?
Er B1 H1C 65(5) . . ?
Er B1 H1D 67(5) . . ?
H2A B2 H2B 142(6) . . ?
H2A B2 H2C 127(8) . . ?
H2A B2 H2D 124(6) . . ?
H2B B2 H2C 81(7) . . ?
H2B B2 H2D 71(5) . . ?
H2C B2 H2D 95(7) . . ?
Er B2 H2A 179(5) . . ?
Er B2 H2B 39(4) . . ?
Er B2 H2C 54(6) . . ?
Er B2 H2D 55(4) . . ?
Er C1 H1 115.7 . . ?
P1 C1 H1 115.7 . . ?
P1 C1 Er 85.1(3) . . ?
P2 C1 H1 115.7 . . ?
P2 C1 Er 94.7(3) . . ?
P2 C1 P1 122.4(4) . . ?
C3 C2 C7 119.0(7) . . ?
C3 C2 P1 119.0(5) . . ?
C7 C2 P1 121.9(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(7) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 120.3 . . ?
C6 C7 C2 119.4(7) . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C13 118.4(6) . . ?
C9 C8 P1 123.6(5) . . ?
C13 C8 P1 118.0(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(7) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.3(7) . . ?
C13 C12 H12 120.9 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(6) . . ?
C12 C13 H13 119.2 . . ?
C15 C14 P2 118.3(6) . . ?
C19 C14 C15 119.8(7) . . ?
C19 C14 P2 121.8(6) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(8) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(8) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(8) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(8) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(8) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P2 120.3(6) . . ?
C25 C20 C21 120.3(8) . . ?
C25 C20 P2 118.7(7) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(8) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(9) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(9) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(9) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.6(9) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si C27 H27A 109.5 . . ?
Si C27 H27B 109.5 . . ?
Si C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si C28 H28A 109.5 . . ?
Si C28 H28B 109.5 . . ?
Si C28 H28C 109.5 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
O1 C29 H29A 110.5 . . ?
O1 C29 H29B 110.5 . . ?
O1 C29 C30 106.3(8) . . ?
C29 C30 H30C 110.2 . . ?
C29 C30 H30D 110.2 . . ?
C29 C30 H30A 111.3 . . ?
C29 C30 H30B 111.3 . . ?
C29 C30 C31B 102.5(10) . . ?
H30C C30 H30D 108.5 . . ?
H30A C30 H30B 109.2 . . ?
C31A C30 C29 107.4(11) . . ?
C31A C30 H30C 110.2 . . ?
C31A C30 H30D 110.2 . . ?
C31B C30 H30A 111.3 . . ?
C31B C30 H30B 111.3 . . ?
C30 C31A H31A 110.6 . . ?
C30 C31A H31B 110.6 . . ?
C30 C31A C32 105.9(14) . . ?
H31A C31A H31B 108.7 . . ?
C32 C31A H31A 110.6 . . ?
C32 C31A H31B 110.6 . . ?
C30 C31B H31C 111.3 . . ?
C30 C31B H31D 111.3 . . ?
H31C C31B H31D 109.2 . . ?
C32 C31B C30 102.3(16) . . ?
C32 C31B H31C 111.3 . . ?
C32 C31B H31D 111.3 . . ?
C31A C32 H32C 111.3 . . ?
C31A C32 H32D 111.3 . . ?
C31B C32 H32A 109.8 . . ?
C31B C32 H32B 109.8 . . ?
C31B C32 O1 109.5(13) . . ?
H32C C32 H32D 109.2 . . ?
H32A C32 H32B 108.2 . . ?
O1 C32 C31A 102.3(10) . . ?
O1 C32 H32C 111.3 . . ?
O1 C32 H32D 111.3 . . ?
O1 C32 H32A 109.8 . . ?
O1 C32 H32B 109.8 . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
O2 C33 H33A 110.1 . . ?
O2 C33 H33B 110.1 . . ?
O2 C33 C34 107.8(8) . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
C33 C34 C35 105.7(8) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C34 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
C34 C35 C36 104.3(8) . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
C35 C36 H36A 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
O2 C36 C35 105.9(7) . . ?
O2 C36 H36A 110.6 . . ?
O2 C36 H36B 110.6 . . ?
B1 Er H1B 29(3) . . ?
B1 Er H1C 27(2) . . ?
B1 Er H1D 27(3) . . ?
B1 Er H2B 85(3) . . ?
B1 Er H2C 131(4) . . ?
B1 Er H2D 91.8(17) . . ?
B1 Er C1 154.7(3) . . ?
B1 Er P1 133.8(2) . . ?
B1 Er P2 127.3(3) . . ?
B1 Er S 90.1(3) . . ?
H1B Er H1C 51(4) . . ?
H1B Er H1D 45(4) . . ?
H1B Er H2B 113(4) . . ?
H1B Er H2C 159(5) . . ?
H1B Er H2D 116(4) . . ?
H1C Er H1D 46(4) . . ?
H1C Er H2B 69(4) . . ?
H1C Er H2C 108(4) . . ?
H1C Er H2D 65(3) . . ?
H1D Er H2B 74(4) . . ?
H1D Er H2C 122(4) . . ?
H1D Er H2D 98(3) . . ?
B2 Er B1 104.9(4) . . ?
B2 Er H1B 133(3) . . ?
B2 Er H1C 82(2) . . ?
B2 Er H1D 101(3) . . ?
B2 Er H2B 29(3) . . ?
B2 Er H2C 26(3) . . ?
B2 Er H2D 22.8(17) . . ?
B2 Er C1 99.3(3) . . ?
B2 Er P1 94.4(3) . . ?
B2 Er P2 127.1(3) . . ?
B2 Er S 162.8(3) . . ?
H2B Er H2C 49(4) . . ?
H2B Er H2D 40(3) . . ?
H2C Er H2D 44(4) . . ?
C1 Er H1B 126(3) . . ?
C1 Er H1C 159(2) . . ?
C1 Er H1D 151(3) . . ?
C1 Er H2B 121(3) . . ?
C1 Er H2C 74(3) . . ?
C1 Er H2D 108.3(16) . . ?
C1 Er P1 34.91(16) . . ?
C1 Er P2 31.82(16) . . ?
C1 Er S 67.34(16) . . ?
N Er B1 103.6(3) . . ?
N Er H1B 90(3) . . ?
N Er H1C 93(2) . . ?
N Er H1D 131(3) . . ?
N Er B2 97.3(3) . . ?
N Er H2B 122(3) . . ?
N Er H2C 92(3) . . ?
N Er H2D 82.3(17) . . ?
N Er C1 65.4(2) . . ?
N Er O1 150.44(19) . . ?
N Er P1 31.28(14) . . ?
N Er P2 80.26(15) . . ?
N Er S 86.96(15) . . ?
O1 Er B1 103.5(3) . . ?
O1 Er H1B 109(3) . . ?
O1 Er H1C 116(2) . . ?
O1 Er H1D 76(3) . . ?
O1 Er B2 86.7(3) . . ?
O1 Er H2B 72(3) . . ?
O1 Er H2C 79(3) . . ?
O1 Er H2D 108.1(18) . . ?
O1 Er C1 85.1(2) . . ?
O1 Er P1 119.42(14) . . ?
O1 Er P2 74.15(14) . . ?
O1 Er S 81.60(14) . . ?
P1 Er H1B 114(3) . . ?
P1 Er H1C 124(2) . . ?
P1 Er H1D 159(3) . . ?
P1 Er H2B 123(3) . . ?
P1 Er H2C 77(3) . . ?
P1 Er H2D 90.5(16) . . ?
P1 Er P2 57.58(5) . . ?
P2 Er H1B 100(3) . . ?
P2 Er H1C 151(2) . . ?
P2 Er H1D 121(3) . . ?
P2 Er H2B 138(3) . . ?
P2 Er H2C 101(4) . . ?
P2 Er H2D 140.0(16) . . ?
S Er H1B 64(3) . . ?
S Er H1C 115(2) . . ?
S Er H1D 88(3) . . ?
S Er H2B 151(3) . . ?
S Er H2C 137(4) . . ?
S Er H2D 169.3(17) . . ?
S Er P1 80.63(5) . . ?
S Er P2 37.19(5) . . ?
P1 N Er 99.6(3) . . ?
P1 N Si 129.0(4) . . ?
Si N Er 131.3(3) . . ?
C29 O1 C32 108.6(7) . . ?
C29 O1 Er 126.4(5) . . ?
C32 O1 Er 123.3(5) . . ?
C36 O2 C33 107.8(6) . . ?
C1 P1 C2 106.2(3) . . ?
C1 P1 C8 113.8(3) . . ?
C1 P1 Er 60.0(2) . . ?
C2 P1 Er 113.7(2) . . ?
C8 P1 C2 105.1(3) . . ?
C8 P1 Er 141.0(2) . . ?
N P1 C1 107.4(3) . . ?
N P1 C2 113.3(3) . . ?
N P1 C8 111.0(3) . . ?
N P1 Er 49.1(2) . . ?
C1 P2 C14 114.1(3) . . ?
C1 P2 C20 110.4(4) . . ?
C1 P2 Er 53.5(2) . . ?
C1 P2 S 109.4(2) . . ?
C14 P2 C20 99.8(3) . . ?
C14 P2 Er 148.7(2) . . ?
C14 P2 S 110.8(3) . . ?
C20 P2 Er 111.5(2) . . ?
C20 P2 S 112.1(3) . . ?
S P2 Er 59.58(8) . . ?
P2 S Er 83.23(8) . . ?
C26 Si C27 108.5(5) . . ?
C28 Si C26 108.5(5) . . ?
C28 Si C27 106.9(4) . . ?
N Si C26 109.6(4) . . ?
N Si C27 108.9(4) . . ?
N Si C28 114.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 -1.9(11) . . . . ?
C3 C2 C7 C6 -1.9(11) . . . . ?
C3 C2 P1 C1 -135.4(6) . . . . ?
C3 C2 P1 C8 103.7(6) . . . . ?
C3 C2 P1 Er -71.6(6) . . . . ?
C3 C2 P1 N -17.7(7) . . . . ?
C3 C4 C5 C6 -1.0(11) . . . . ?
C4 C5 C6 C7 2.5(12) . . . . ?
C5 C6 C7 C2 -1.0(11) . . . . ?
C7 C2 C3 C4 3.3(11) . . . . ?
C7 C2 P1 C1 48.6(7) . . . . ?
C7 C2 P1 C8 -72.3(7) . . . . ?
C7 C2 P1 Er 112.4(6) . . . . ?
C7 C2 P1 N 166.3(6) . . . . ?
C8 C9 C10 C11 -0.7(13) . . . . ?
C9 C8 C13 C12 2.5(11) . . . . ?
C9 C8 P1 C1 -104.4(7) . . . . ?
C9 C8 P1 C2 11.4(7) . . . . ?
C9 C8 P1 Er -175.5(4) . . . . ?
C9 C8 P1 N 134.3(6) . . . . ?
C9 C10 C11 C12 1.2(13) . . . . ?
C10 C11 C12 C13 0.2(12) . . . . ?
C11 C12 C13 C8 -2.0(12) . . . . ?
C13 C8 C9 C10 -1.1(11) . . . . ?
C13 C8 P1 C1 76.5(6) . . . . ?
C13 C8 P1 C2 -167.7(6) . . . . ?
C13 C8 P1 Er 5.4(8) . . . . ?
C13 C8 P1 N -44.8(7) . . . . ?
C14 C15 C16 C17 0.3(12) . . . . ?
C15 C14 C19 C18 1.3(12) . . . . ?
C15 C14 P2 C1 35.1(7) . . . . ?
C15 C14 P2 C20 -82.6(6) . . . . ?
C15 C14 P2 Er 93.8(7) . . . . ?
C15 C14 P2 S 159.2(5) . . . . ?
C15 C16 C17 C18 0.4(14) . . . . ?
C16 C17 C18 C19 -0.2(14) . . . . ?
C17 C18 C19 C14 -0.6(13) . . . . ?
C19 C14 C15 C16 -1.1(12) . . . . ?
C19 C14 P2 C1 -147.0(6) . . . . ?
C19 C14 P2 C20 95.4(7) . . . . ?
C19 C14 P2 Er -88.2(8) . . . . ?
C19 C14 P2 S -22.9(7) . . . . ?
C20 C21 C22 C23 0.0(14) . . . . ?
C21 C20 C25 C24 -0.5(13) . . . . ?
C21 C20 P2 C1 -40.8(7) . . . . ?
C21 C20 P2 C14 79.6(7) . . . . ?
C21 C20 P2 Er -98.4(7) . . . . ?
C21 C20 P2 S -163.1(6) . . . . ?
C21 C22 C23 C24 0.4(15) . . . . ?
C22 C23 C24 C25 -0.8(15) . . . . ?
C23 C24 C25 C20 0.8(15) . . . . ?
C25 C20 C21 C22 0.1(13) . . . . ?
C25 C20 P2 C1 148.6(7) . . . . ?
C25 C20 P2 C14 -91.0(7) . . . . ?
C25 C20 P2 Er 91.0(7) . . . . ?
C25 C20 P2 S 26.3(7) . . . . ?
C29 C30 C31A C32 28.1(17) . . . . ?
C29 C30 C31B C32 -33(2) . . . . ?
C30 C29 O1 C32 -6.2(11) . . . . ?
C30 C29 O1 Er -171.4(6) . . . . ?
C30 C31A C32 O1 -31.0(16) . . . . ?
C30 C31B C32 O1 30(2) . . . . ?
C31A C32 O1 C29 22.1(13) . . . . ?
C31A C32 O1 Er -172.2(10) . . . . ?
C31B C32 O1 C29 -16.7(17) . . . . ?
C31B C32 O1 Er 149.0(15) . . . . ?
C33 C34 C35 C36 14.8(15) . . . . ?
C34 C33 O2 C36 -20.2(12) . . . . ?
C34 C35 C36 O2 -27.2(13) . . . . ?
C35 C36 O2 C33 29.6(11) . . . . ?
Er C1 P1 C2 108.3(3) . . . . ?
Er C1 P1 C8 -136.6(3) . . . . ?
Er C1 P1 N -13.2(3) . . . . ?
Er C1 P2 C14 146.4(3) . . . . ?
Er C1 P2 C20 -102.2(3) . . . . ?
Er C1 P2 S 21.6(3) . . . . ?
Er N P1 C1 15.2(4) . . . . ?
Er N P1 C2 -101.8(3) . . . . ?
Er N P1 C8 140.2(3) . . . . ?
Er N Si C26 -62.9(6) . . . . ?
Er N Si C27 55.6(5) . . . . ?
Er N Si C28 175.1(5) . . . . ?
O1 C29 C30 C31A -14.2(14) . . . . ?
O1 C29 C30 C31B 22.8(15) . . . . ?
O2 C33 C34 C35 2.5(15) . . . . ?
P1 C1 P2 C14 59.2(5) . . . . ?
P1 C1 P2 C20 170.6(4) . . . . ?
P1 C1 P2 Er -87.2(4) . . . . ?
P1 C1 P2 S -65.6(4) . . . . ?
P1 C2 C3 C4 -172.8(6) . . . . ?
P1 C2 C7 C6 174.1(6) . . . . ?
P1 C8 C9 C10 179.8(6) . . . . ?
P1 C8 C13 C12 -178.4(6) . . . . ?
P1 N Si C26 118.2(6) . . . . ?
P1 N Si C27 -123.2(5) . . . . ?
P1 N Si C28 -3.8(7) . . . . ?
P2 C1 P1 C2 -159.2(4) . . . . ?
P2 C1 P1 C8 -44.1(5) . . . . ?
P2 C1 P1 Er 92.5(4) . . . . ?
P2 C1 P1 N 79.3(5) . . . . ?
P2 C14 C15 C16 176.9(6) . . . . ?
P2 C14 C19 C18 -176.6(6) . . . . ?
P2 C20 C21 C22 -170.4(7) . . . . ?
P2 C20 C25 C24 170.1(7) . . . . ?
Si N P1 C1 -165.7(5) . . . . ?
Si N P1 C2 77.3(5) . . . . ?
Si N P1 C8 -40.7(6) . . . . ?
Si N P1 Er 179.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1040822'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 B2 N O P2 S Si Yb, C4 H8 O'
_chemical_formula_sum            'C36 H54 B2 N O2 P2 S Si Yb'
_chemical_formula_weight         849.55
_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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8319(2)
_cell_length_b                   11.5940(3)
_cell_length_c                   35.9470(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.227(2)
_cell_angle_gamma                90
_cell_volume                     4065.08(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21476
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      1.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_T_max  0.7997
_exptl_absorpt_correction_T_min  0.4097
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.637
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            24215
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.847
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5948
_reflns_number_total             7540
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         0.758
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(H36A)=Sof(H36B)=FVAR(1)
 Sof(H33C)=Sof(H33D)=1-FVAR(2)
 Sof(H33A)=Sof(H33B)=FVAR(2)
 Sof(H30C)=Sof(H30D)=Sof(H32C)=Sof(H32D)=1-FVAR(3)
 Sof(H30A)=Sof(H30B)=Sof(H32A)=Sof(H32B)=FVAR(3)
 Fixed Sof: C31A(0.5) H31A(0.5) H31B(0.5) C31B(0.5) H31C(0.5) H31D(0.5)
 C34A(0.5) H34A(0.5) H34B(0.5) C34B(0.5) H34C(0.5) H34D(0.5) C35A(0.5)
 H35A(0.5) H35B(0.5) C35B(0.5) H35C(0.5) H35D(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C30(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32(H32A,H32B), C32(H32C,H32D), C33(H33A,H33B), C33(H33C,H33D),
 C34A(H34A,H34B), C34B(H34C,H34D), C35A(H35A,H35B), C35B(H35C,H35D), C36(H36A,
 H36B), C36(H36C,H36D)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
B1 B 0.0318(5) 0.0647(5) 0.16523(15) 0.0679(14) Uani 1 1 d . . . . .
B2 B 0.3093(7) -0.1792(4) 0.16577(15) 0.0672(14) Uani 1 1 d . . . . .
C1 C 0.5320(3) 0.0971(3) 0.15574(8) 0.0409(7) Uani 1 1 d . . . . .
H1 H 0.6071 0.0458 0.1675 0.049 Uiso 1 1 calc R . . . .
C2 C 0.6141(4) 0.2320(3) 0.22341(9) 0.0477(8) Uani 1 1 d . . . . .
C3 C 0.5669(5) 0.3007(4) 0.25057(11) 0.0673(11) Uani 1 1 d . . . . .
H3 H 0.4807 0.3382 0.2456 0.081 Uiso 1 1 calc R . . . .
C4 C 0.6460(7) 0.3149(4) 0.28523(12) 0.0840(15) Uani 1 1 d . . . . .
H4 H 0.6139 0.3627 0.3037 0.101 Uiso 1 1 calc R . . . .
C5 C 0.7677(6) 0.2612(4) 0.29261(12) 0.0785(14) Uani 1 1 d . . . . .
H5 H 0.8207 0.2716 0.3163 0.094 Uiso 1 1 calc R . . . .
C6 C 0.8162(5) 0.1918(5) 0.26641(12) 0.0783(13) Uani 1 1 d . . . . .
H6 H 0.9022 0.1542 0.2720 0.094 Uiso 1 1 calc R . . . .
C7 C 0.7385(4) 0.1766(4) 0.23145(10) 0.0633(10) Uani 1 1 d . . . . .
H7 H 0.7714 0.1282 0.2132 0.076 Uiso 1 1 calc R . . . .
C8 C 0.6150(4) 0.3458(3) 0.15531(9) 0.0482(8) Uani 1 1 d . . . . .
C9 C 0.5673(5) 0.4592(3) 0.15357(10) 0.0578(9) Uani 1 1 d . . . . .
H9 H 0.4826 0.4783 0.1622 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6458(6) 0.5440(4) 0.13899(11) 0.0697(12) Uani 1 1 d . . . . .
H10 H 0.6138 0.6214 0.1373 0.084 Uiso 1 1 calc R . . . .
C11 C 0.7690(5) 0.5169(4) 0.12704(12) 0.0709(12) Uani 1 1 d . . . . .
H11 H 0.8226 0.5758 0.1176 0.085 Uiso 1 1 calc R . . . .
C12 C 0.8155(4) 0.4050(4) 0.12859(10) 0.0633(10) Uani 1 1 d . . . . .
H12 H 0.9006 0.3867 0.1200 0.076 Uiso 1 1 calc R . . . .
C13 C 0.7392(4) 0.3194(3) 0.14250(10) 0.0538(9) Uani 1 1 d . . . . .
H13 H 0.7712 0.2420 0.1434 0.065 Uiso 1 1 calc R . . . .
C14 C 0.5321(3) 0.1852(3) 0.07673(8) 0.0416(7) Uani 1 1 d . . . . .
C15 C 0.4638(4) 0.2894(3) 0.07481(9) 0.0476(8) Uani 1 1 d . . . . .
H15 H 0.3902 0.3006 0.0892 0.057 Uiso 1 1 calc R . . . .
C16 C 0.5004(4) 0.3779(3) 0.05232(9) 0.0560(9) Uani 1 1 d . . . . .
H16 H 0.4535 0.4497 0.0517 0.067 Uiso 1 1 calc R . . . .
C17 C 0.6055(4) 0.3617(3) 0.03071(10) 0.0585(10) Uani 1 1 d . . . . .
H17 H 0.6310 0.4218 0.0150 0.070 Uiso 1 1 calc R . . . .
C18 C 0.6728(4) 0.2573(4) 0.03218(10) 0.0589(10) Uani 1 1 d . . . . .
H18 H 0.7447 0.2459 0.0172 0.071 Uiso 1 1 calc R . . . .
C19 C 0.6383(4) 0.1693(3) 0.05488(9) 0.0485(8) Uani 1 1 d . . . . .
H19 H 0.6864 0.0981 0.0557 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5650(4) -0.0565(3) 0.09548(9) 0.0432(8) Uani 1 1 d . . . . .
C21 C 0.7045(4) -0.0737(3) 0.10511(10) 0.0486(8) Uani 1 1 d . . . . .
H21 H 0.7571 -0.0190 0.1204 0.058 Uiso 1 1 calc R . . . .
C22 C 0.7677(4) -0.1705(3) 0.09249(12) 0.0604(10) Uani 1 1 d . . . . .
H22 H 0.8633 -0.1820 0.0992 0.072 Uiso 1 1 calc R . . . .
C23 C 0.6923(5) -0.2497(3) 0.07025(11) 0.0605(10) Uani 1 1 d . . . . .
H23 H 0.7365 -0.3146 0.0610 0.073 Uiso 1 1 calc R . . . .
C24 C 0.5537(5) -0.2358(3) 0.06133(11) 0.0603(10) Uani 1 1 d . . . . .
H24 H 0.5017 -0.2919 0.0464 0.072 Uiso 1 1 calc R . . . .
C25 C 0.4893(4) -0.1401(3) 0.07406(9) 0.0502(8) Uani 1 1 d . . . . .
H25 H 0.3929 -0.1313 0.0682 0.060 Uiso 1 1 calc R . . . .
C26 C 0.0831(6) 0.1941(6) 0.06418(16) 0.1032(19) Uani 1 1 d . . . . .
H26A H 0.1371 0.2654 0.0652 0.155 Uiso 1 1 calc GR . . . .
H26B H 0.0357 0.1887 0.0865 0.155 Uiso 1 1 calc GR . . . .
H26C H 0.0155 0.1948 0.0417 0.155 Uiso 1 1 calc GR . . . .
C27 C 0.2797(5) 0.0776(5) 0.01835(11) 0.0755(13) Uani 1 1 d . . . . .
H27A H 0.2108 0.0617 -0.0032 0.113 Uiso 1 1 calc GR . . . .
H27B H 0.3537 0.0207 0.0191 0.113 Uiso 1 1 calc GR . . . .
H27C H 0.3173 0.1551 0.0159 0.113 Uiso 1 1 calc GR . . . .
C28 C 0.0914(5) -0.0640(5) 0.05911(13) 0.0909(17) Uani 1 1 d . . . . .
H28A H 0.0530 -0.0755 0.0827 0.136 Uiso 1 1 calc GR . . . .
H28B H 0.1481 -0.1307 0.0544 0.136 Uiso 1 1 calc GR . . . .
H28C H 0.0167 -0.0558 0.0385 0.136 Uiso 1 1 calc GR . . . .
C29 C 0.2985(5) 0.0837(5) 0.25883(11) 0.0831(14) Uani 1 1 d . . . . .
H29A H 0.2029 0.0557 0.2575 0.100 Uiso 1 1 calc R . . . .
H29B H 0.2974 0.1689 0.2568 0.100 Uiso 1 1 calc R . . . .
C30 C 0.3814(8) 0.0459(6) 0.29498(13) 0.103(2) Uani 1 1 d . . . . .
H30A H 0.4032 0.1131 0.3117 0.124 Uiso 0.49(6) 1 calc R . P A 1
H30B H 0.3289 -0.0106 0.3081 0.124 Uiso 0.49(6) 1 calc R . P A 1
H30C H 0.3211 0.0283 0.3143 0.124 Uiso 0.51(6) 1 calc R . P A 2
H30D H 0.4478 0.1063 0.3047 0.124 Uiso 0.51(6) 1 calc R . P A 2
C31A C 0.4991(19) -0.0031(11) 0.2860(3) 0.089(5) Uani 0.5 1 d . . P B 1
H31A H 0.5271 -0.0678 0.3032 0.107 Uiso 0.5 1 calc R . P B 1
H31B H 0.5740 0.0545 0.2881 0.107 Uiso 0.5 1 calc R . P B 1
C31B C 0.4584(19) -0.0674(13) 0.2833(4) 0.108(5) Uani 0.5 1 d . . P B 2
H31C H 0.5497 -0.0755 0.2983 0.130 Uiso 0.5 1 calc R . P B 2
H31D H 0.4037 -0.1376 0.2865 0.130 Uiso 0.5 1 calc R . P B 2
C32 C 0.4703(6) -0.0473(4) 0.24539(12) 0.0786(13) Uani 1 1 d . . . . .
H32A H 0.5535 -0.0436 0.2325 0.094 Uiso 0.49(6) 1 calc R . P A 1
H32B H 0.4354 -0.1275 0.2445 0.094 Uiso 0.49(6) 1 calc R . P A 1
H32C H 0.4608 -0.1212 0.2315 0.094 Uiso 0.51(6) 1 calc R . P A 2
H32D H 0.5623 -0.0155 0.2431 0.094 Uiso 0.51(6) 1 calc R . P A 2
C33 C 0.8667(5) 0.4428(5) -0.03267(13) 0.0885(16) Uani 1 1 d . . . . .
H33A H 0.9087 0.3919 -0.0123 0.106 Uiso 0.24(13) 1 calc R . P C 1
H33B H 0.8458 0.5176 -0.0214 0.106 Uiso 0.24(13) 1 calc R . P C 1
H33C H 0.8969 0.4075 -0.0079 0.106 Uiso 0.76(13) 1 calc R . P C 2
H33D H 0.8555 0.5269 -0.0293 0.106 Uiso 0.76(13) 1 calc R . P C 2
C34A C 0.965(3) 0.462(2) -0.0593(6) 0.091(8) Uani 0.5 1 d . . P D 1
H34A H 1.0372 0.4017 -0.0574 0.109 Uiso 0.5 1 calc R . P D 1
H34B H 1.0080 0.5391 -0.0564 0.109 Uiso 0.5 1 calc R . P D 1
C34B C 0.966(2) 0.419(2) -0.0592(8) 0.082(6) Uani 0.5 1 d . . P D 2
H34C H 1.0306 0.4840 -0.0594 0.098 Uiso 0.5 1 calc R . P D 2
H34D H 1.0187 0.3484 -0.0514 0.098 Uiso 0.5 1 calc R . P D 2
C35A C 0.862(3) 0.451(2) -0.0970(7) 0.102(8) Uani 0.5 1 d . . P D 1
H35A H 0.8417 0.5283 -0.1080 0.123 Uiso 0.5 1 calc R . P D 1
H35B H 0.9031 0.4032 -0.1155 0.123 Uiso 0.5 1 calc R . P D 1
C35B C 0.893(3) 0.4032(18) -0.0956(8) 0.080(6) Uani 0.5 1 d . . P D 2
H35C H 0.9196 0.3300 -0.1069 0.096 Uiso 0.5 1 calc R . P D 2
H35D H 0.9103 0.4679 -0.1124 0.096 Uiso 0.5 1 calc R . P D 2
C36 C 0.7430(5) 0.4005(5) -0.08852(12) 0.0816(14) Uani 1 1 d . . . . .
H36A H 0.7340 0.3223 -0.0996 0.098 Uiso 0.33(10) 1 calc R . P D 1
H36B H 0.6632 0.4468 -0.0994 0.098 Uiso 0.33(10) 1 calc R . P D 1
H36C H 0.6951 0.4714 -0.0983 0.098 Uiso 0.67(10) 1 calc R . P D 2
H36D H 0.6956 0.3330 -0.1010 0.098 Uiso 0.67(10) 1 calc R . P D 2
N N 0.3157(3) 0.0631(2) 0.10310(7) 0.0425(6) Uani 1 1 d . . . . .
O1 O 0.3662(3) 0.0330(2) 0.22900(6) 0.0552(6) Uani 1 1 d . . . . .
O2 O 0.7445(3) 0.3930(3) -0.04923(8) 0.0820(9) Uani 1 1 d . . . . .
P1 P 0.52197(10) 0.23286(8) 0.17622(2) 0.0436(2) Uani 1 1 d . . . . .
P2 P 0.47913(9) 0.07394(7) 0.10782(2) 0.03867(18) Uani 1 1 d . . . . .
S S 0.32471(10) 0.27537(8) 0.17535(3) 0.0551(2) Uani 1 1 d . . . . .
Si Si 0.19847(11) 0.06845(11) 0.06246(3) 0.0572(3) Uani 1 1 d . . . . .
Yb Yb 0.28302(2) 0.03515(2) 0.16518(2) 0.04268(5) Uani 1 1 d . . . . .
H2A H 0.404(5) -0.125(4) 0.1684(12) 0.080(13) Uiso 1 1 d . . . . .
H2B H 0.235(4) -0.143(3) 0.1390(11) 0.064(11) Uiso 1 1 d . . . . .
H1A H -0.077(5) 0.074(4) 0.1648(12) 0.085(14) Uiso 1 1 d . . . . .
H1B H 0.088(5) 0.134(4) 0.1496(13) 0.088(14) Uiso 1 1 d . . . . .
H1C H 0.089(5) 0.047(4) 0.1922(15) 0.092(15) Uiso 1 1 d . . . . .
H2C H 0.261(4) -0.144(3) 0.1925(11) 0.069(12) Uiso 1 1 d . . . . .
H1D H 0.067(6) -0.014(5) 0.1470(15) 0.105(17) Uiso 1 1 d . . . . .
H2D H 0.334(5) -0.274(5) 0.1662(13) 0.101(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 Yb 2.494(5) . ?
B1 H1A 1.08(5) . ?
B1 H1B 1.16(5) . ?
B1 H1C 1.08(5) . ?
B1 H1D 1.20(5) . ?
B2 Yb 2.498(5) . ?
B2 H2A 1.12(5) . ?
B2 H2B 1.21(4) . ?
B2 H2C 1.20(4) . ?
B2 H2D 1.13(5) . ?
C1 H1 1.0000 . ?
C1 P1 1.746(3) . ?
C1 P2 1.756(3) . ?
C1 Yb 2.614(3) . ?
C2 C3 1.385(5) . ?
C2 C7 1.380(6) . ?
C2 P1 1.820(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.345(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(5) . ?
C8 C13 1.392(5) . ?
C8 P1 1.814(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 C19 1.395(5) . ?
C14 P2 1.825(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 C25 1.394(5) . ?
C20 P2 1.814(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 Si 1.852(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 Si 1.866(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 Si 1.858(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.509(7) . ?
C29 O1 1.455(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 C31A 1.365(18) . ?
C30 C31B 1.599(17) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32 1.538(13) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32 1.403(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 O1 1.453(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34A 1.46(2) . ?
C33 C34B 1.47(2) . ?
C33 O2 1.397(6) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.59(4) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.42(4) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36 1.37(3) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36 1.53(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 O2 1.413(5) . ?
N P2 1.599(3) . ?
N Si 1.745(3) . ?
N Yb 2.317(2) . ?
O1 Yb 2.337(2) . ?
P1 S 1.9975(14) . ?
P1 Yb 3.2706(9) . ?
P2 Yb 3.0286(8) . ?
S Yb 2.8321(10) . ?
Yb H2A 2.20(4) . ?
Yb H2B 2.30(4) . ?
Yb H1B 2.25(5) . ?
Yb H1C 2.25(5) . ?
Yb H2C 2.32(4) . ?
Yb H1D 2.21(6) . ?

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
Yb B1 H1A 178(3) . . ?
Yb B1 H1B 64(2) . . ?
Yb B1 H1C 65(3) . . ?
Yb B1 H1D 62(3) . . ?
H1A B1 H1B 117(3) . . ?
H1A B1 H1C 116(4) . . ?
H1A B1 H1D 115(4) . . ?
H1B B1 H1C 110(3) . . ?
H1B B1 H1D 94(3) . . ?
H1C B1 H1D 101(4) . . ?
Yb B2 H2A 62(2) . . ?
Yb B2 H2B 66.4(18) . . ?
Yb B2 H2C 67.6(18) . . ?
Yb B2 H2D 173(3) . . ?
H2A B2 H2B 107(3) . . ?
H2A B2 H2C 99(3) . . ?
H2A B2 H2D 111(3) . . ?
H2B B2 H2C 105(3) . . ?
H2B B2 H2D 117(3) . . ?
H2C B2 H2D 115(3) . . ?
P1 C1 H1 115.8 . . ?
P1 C1 P2 121.74(19) . . ?
P1 C1 Yb 95.14(14) . . ?
P2 C1 H1 115.8 . . ?
P2 C1 Yb 85.35(13) . . ?
Yb C1 H1 115.8 . . ?
C3 C2 P1 118.8(3) . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 P1 121.5(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(5) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.0(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 P1 121.0(3) . . ?
C13 C8 C9 119.8(3) . . ?
C13 C8 P1 119.1(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C19 118.8(3) . . ?
C15 C14 P2 118.4(2) . . ?
C19 C14 P2 122.9(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C25 118.7(3) . . ?
C21 C20 P2 122.4(3) . . ?
C25 C20 P2 118.8(3) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si C27 H27A 109.5 . . ?
Si C27 H27B 109.5 . . ?
Si C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si C28 H28A 109.5 . . ?
Si C28 H28B 109.5 . . ?
Si C28 H28C 109.5 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
O1 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
O1 C29 C30 105.7(4) . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
C29 C30 H30C 111.0 . . ?
C29 C30 H30D 111.0 . . ?
C29 C30 C31B 103.6(6) . . ?
H30A C30 H30B 108.5 . . ?
H30C C30 H30D 109.0 . . ?
C31A C30 C29 107.3(6) . . ?
C31A C30 H30A 110.2 . . ?
C31A C30 H30B 110.2 . . ?
C31B C30 H30C 111.0 . . ?
C31B C30 H30D 111.0 . . ?
C30 C31A H31A 110.2 . . ?
C30 C31A H31B 110.2 . . ?
C30 C31A C32 107.7(10) . . ?
H31A C31A H31B 108.5 . . ?
C32 C31A H31A 110.2 . . ?
C32 C31A H31B 110.2 . . ?
C30 C31B H31C 111.3 . . ?
C30 C31B H31D 111.3 . . ?
H31C C31B H31D 109.2 . . ?
C32 C31B C30 102.6(8) . . ?
C32 C31B H31C 111.3 . . ?
C32 C31B H31D 111.3 . . ?
C31A C32 H32A 111.4 . . ?
C31A C32 H32B 111.4 . . ?
C31B C32 H32C 109.4 . . ?
C31B C32 H32D 109.4 . . ?
C31B C32 O1 111.1(8) . . ?
H32A C32 H32B 109.2 . . ?
H32C C32 H32D 108.0 . . ?
O1 C32 C31A 102.0(7) . . ?
O1 C32 H32A 111.4 . . ?
O1 C32 H32B 111.4 . . ?
O1 C32 H32C 109.4 . . ?
O1 C32 H32D 109.4 . . ?
H33A C33 H33B 107.8 . . ?
H33C C33 H33D 108.9 . . ?
C34A C33 H33A 109.0 . . ?
C34A C33 H33B 109.0 . . ?
C34B C33 H33C 110.9 . . ?
C34B C33 H33D 110.9 . . ?
O2 C33 H33A 109.0 . . ?
O2 C33 H33B 109.0 . . ?
O2 C33 H33C 110.9 . . ?
O2 C33 H33D 110.9 . . ?
O2 C33 C34A 112.9(10) . . ?
O2 C33 C34B 104.4(9) . . ?
C33 C34A H34A 112.1 . . ?
C33 C34A H34B 112.1 . . ?
C33 C34A C35A 98.1(18) . . ?
H34A C34A H34B 109.8 . . ?
C35A C34A H34A 112.1 . . ?
C35A C34A H34B 112.1 . . ?
C33 C34B H34C 109.9 . . ?
C33 C34B H34D 109.9 . . ?
H34C C34B H34D 108.3 . . ?
C35B C34B C33 109.0(17) . . ?
C35B C34B H34C 109.9 . . ?
C35B C34B H34D 109.9 . . ?
C34A C35A H35A 110.0 . . ?
C34A C35A H35B 110.0 . . ?
H35A C35A H35B 108.4 . . ?
C36 C35A C34A 108.3(19) . . ?
C36 C35A H35A 110.0 . . ?
C36 C35A H35B 110.0 . . ?
C34B C35B H35C 111.1 . . ?
C34B C35B H35D 111.1 . . ?
C34B C35B C36 103.5(18) . . ?
H35C C35B H35D 109.0 . . ?
C36 C35B H35C 111.1 . . ?
C36 C35B H35D 111.1 . . ?
C35A C36 H36A 109.6 . . ?
C35A C36 H36B 109.6 . . ?
C35A C36 O2 110.3(12) . . ?
C35B C36 H36C 110.5 . . ?
C35B C36 H36D 110.5 . . ?
H36A C36 H36B 108.1 . . ?
H36C C36 H36D 108.7 . . ?
O2 C36 C35B 106.2(11) . . ?
O2 C36 H36A 109.6 . . ?
O2 C36 H36B 109.6 . . ?
O2 C36 H36C 110.5 . . ?
O2 C36 H36D 110.5 . . ?
P2 N Si 129.45(16) . . ?
P2 N Yb 99.68(12) . . ?
Si N Yb 130.86(14) . . ?
C29 O1 Yb 125.7(2) . . ?
C32 O1 C29 108.9(3) . . ?
C32 O1 Yb 123.2(2) . . ?
C33 O2 C36 107.5(3) . . ?
C1 P1 C2 109.88(16) . . ?
C1 P1 C8 114.72(16) . . ?
C1 P1 S 108.78(12) . . ?
C1 P1 Yb 52.75(11) . . ?
C2 P1 S 112.61(13) . . ?
C2 P1 Yb 112.00(11) . . ?
C8 P1 C2 99.94(16) . . ?
C8 P1 S 110.77(13) . . ?
C8 P1 Yb 147.98(11) . . ?
S P1 Yb 59.32(4) . . ?
C1 P2 C14 114.88(15) . . ?
C1 P2 C20 106.14(16) . . ?
C1 P2 Yb 59.34(11) . . ?
C14 P2 Yb 141.00(11) . . ?
C20 P2 C14 105.18(15) . . ?
C20 P2 Yb 113.49(10) . . ?
N P2 C1 106.59(15) . . ?
N P2 C14 110.54(15) . . ?
N P2 C20 113.64(16) . . ?
N P2 Yb 48.96(9) . . ?
P1 S Yb 83.33(4) . . ?
C26 Si C27 108.2(3) . . ?
C26 Si C28 108.0(3) . . ?
C28 Si C27 106.9(2) . . ?
N Si C26 110.1(2) . . ?
N Si C27 113.89(17) . . ?
N Si C28 109.53(18) . . ?
B1 Yb B2 103.8(2) . . ?
B1 Yb C1 154.98(16) . . ?
B1 Yb P1 126.87(15) . . ?
B1 Yb P2 134.07(13) . . ?
B1 Yb S 89.55(15) . . ?
B1 Yb H2A 130.2(13) . . ?
B1 Yb H2B 88.3(10) . . ?
B1 Yb H1B 27.6(12) . . ?
B1 Yb H1C 25.6(14) . . ?
B1 Yb H2C 88.7(10) . . ?
B1 Yb H1D 28.7(14) . . ?
B2 Yb C1 100.18(16) . . ?
B2 Yb P1 128.62(15) . . ?
B2 Yb P2 94.55(14) . . ?
B2 Yb S 164.57(14) . . ?
B2 Yb H2A 26.6(12) . . ?
B2 Yb H2B 28.8(10) . . ?
B2 Yb H1B 126.4(12) . . ?
B2 Yb H1C 98.5(12) . . ?
B2 Yb H2C 28.5(10) . . ?
B2 Yb H1D 80.9(14) . . ?
C1 Yb P1 32.11(7) . . ?
C1 Yb P2 35.31(7) . . ?
C1 Yb S 67.90(7) . . ?
C1 Yb H2A 74.3(12) . . ?
C1 Yb H2B 110.1(10) . . ?
C1 Yb H1B 127.8(13) . . ?
C1 Yb H1C 153.9(12) . . ?
C1 Yb H2C 116.2(10) . . ?
C1 Yb H1D 155.6(14) . . ?
N Yb B1 103.83(14) . . ?
N Yb B2 96.92(14) . . ?
N Yb C1 65.84(9) . . ?
N Yb O1 150.84(10) . . ?
N Yb P1 80.46(7) . . ?
N Yb P2 31.36(7) . . ?
N Yb S 87.21(7) . . ?
N Yb H2A 91.7(11) . . ?
N Yb H2B 77.2(10) . . ?
N Yb H1B 84.6(12) . . ?
N Yb H1C 129.4(14) . . ?
N Yb H2C 124.4(10) . . ?
N Yb H1D 89.7(14) . . ?
O1 Yb B1 103.01(14) . . ?
O1 Yb B2 87.59(14) . . ?
O1 Yb C1 84.99(9) . . ?
O1 Yb P1 74.41(7) . . ?
O1 Yb P2 119.73(7) . . ?
O1 Yb S 81.77(7) . . ?
O1 Yb H2A 79.6(11) . . ?
O1 Yb H2B 114.9(10) . . ?
O1 Yb H1B 115.6(12) . . ?
O1 Yb H1C 77.8(14) . . ?
O1 Yb H2C 67.3(10) . . ?
O1 Yb H1D 119.4(14) . . ?
P1 Yb H2A 102.0(12) . . ?
P1 Yb H2B 142.1(10) . . ?
P1 Yb H1B 104.5(12) . . ?
P1 Yb H1C 122.8(12) . . ?
P1 Yb H2C 132.9(10) . . ?
P1 Yb H1D 149.6(14) . . ?
P2 Yb P1 57.96(2) . . ?
P2 Yb H2A 76.9(11) . . ?
P2 Yb H2B 88.4(10) . . ?
P2 Yb H1B 110.6(12) . . ?
P2 Yb H1C 158.7(13) . . ?
P2 Yb H2C 121.5(10) . . ?
P2 Yb H1D 120.4(14) . . ?
S Yb P1 37.34(3) . . ?
S Yb P2 81.23(3) . . ?
S Yb H2A 138.9(12) . . ?
S Yb H2B 163.2(10) . . ?
S Yb H1B 68.6(12) . . ?
S Yb H1C 90.2(11) . . ?
S Yb H2C 147.8(10) . . ?
S Yb H1D 114.1(14) . . ?
H2A Yb H2B 49.1(15) . . ?
H2A Yb H1B 152.1(18) . . ?
H2A Yb H1C 120.7(17) . . ?
H2A Yb H2C 45.7(15) . . ?
H2A Yb H1D 107.0(18) . . ?
H2B Yb H1B 103.3(16) . . ?
H2B Yb H1C 95.0(15) . . ?
H2B Yb H2C 48.8(14) . . ?
H2B Yb H1D 60.4(17) . . ?
H1B Yb H1C 48.1(17) . . ?
H1B Yb H2C 116.1(16) . . ?
H1B Yb H1D 45.6(18) . . ?
H1C Yb H2C 74.9(16) . . ?
H1C Yb H1D 46.3(18) . . ?
H2C Yb H1D 76.0(17) . . ?

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
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C3 C2 P1 C1 -147.4(3) . . . . ?
C3 C2 P1 C8 91.6(3) . . . . ?
C3 C2 P1 S -26.0(3) . . . . ?
C3 C2 P1 Yb -90.7(3) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 C2 0.4(7) . . . . ?
C7 C2 C3 C4 1.1(6) . . . . ?
C7 C2 P1 C1 41.1(4) . . . . ?
C7 C2 P1 C8 -79.9(3) . . . . ?
C7 C2 P1 S 162.6(3) . . . . ?
C7 C2 P1 Yb 97.9(3) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C9 C8 C13 C12 0.8(5) . . . . ?
C9 C8 P1 C1 146.9(3) . . . . ?
C9 C8 P1 C2 -95.7(3) . . . . ?
C9 C8 P1 S 23.2(3) . . . . ?
C9 C8 P1 Yb 88.3(3) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 C13 C8 -0.5(6) . . . . ?
C13 C8 C9 C10 -0.2(5) . . . . ?
C13 C8 P1 C1 -36.2(3) . . . . ?
C13 C8 P1 C2 81.2(3) . . . . ?
C13 C8 P1 S -159.8(2) . . . . ?
C13 C8 P1 Yb -94.8(3) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C15 C14 C19 C18 0.3(5) . . . . ?
C15 C14 P2 C1 -75.3(3) . . . . ?
C15 C14 P2 C20 168.4(3) . . . . ?
C15 C14 P2 N 45.3(3) . . . . ?
C15 C14 P2 Yb -4.0(4) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C14 0.5(6) . . . . ?
C19 C14 C15 C16 -1.2(5) . . . . ?
C19 C14 P2 C1 104.8(3) . . . . ?
C19 C14 P2 C20 -11.6(3) . . . . ?
C19 C14 P2 N -134.6(3) . . . . ?
C19 C14 P2 Yb 176.1(2) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C20 C25 C24 -2.8(5) . . . . ?
C21 C20 P2 C1 -48.9(3) . . . . ?
C21 C20 P2 C14 73.3(3) . . . . ?
C21 C20 P2 N -165.7(3) . . . . ?
C21 C20 P2 Yb -112.0(3) . . . . ?
C21 C22 C23 C24 -2.1(6) . . . . ?
C22 C23 C24 C25 1.5(6) . . . . ?
C23 C24 C25 C20 1.0(5) . . . . ?
C25 C20 C21 C22 2.2(5) . . . . ?
C25 C20 P2 C1 134.1(3) . . . . ?
C25 C20 P2 C14 -103.7(3) . . . . ?
C25 C20 P2 N 17.3(3) . . . . ?
C25 C20 P2 Yb 71.0(3) . . . . ?
C29 C30 C31A C32 -24.8(10) . . . . ?
C29 C30 C31B C32 28.4(13) . . . . ?
C30 C29 O1 C32 9.1(5) . . . . ?
C30 C29 O1 Yb 172.4(3) . . . . ?
C30 C31A C32 O1 29.7(10) . . . . ?
C30 C31B C32 O1 -23.9(13) . . . . ?
C31A C32 O1 C29 -22.7(7) . . . . ?
C31A C32 O1 Yb 173.5(6) . . . . ?
C31B C32 O1 C29 10.5(9) . . . . ?
C31B C32 O1 Yb -153.3(8) . . . . ?
C33 C34A C35A C36 -16(2) . . . . ?
C33 C34B C35B C36 -8(2) . . . . ?
C34A C33 O2 C36 -13.0(13) . . . . ?
C34A C35A C36 O2 9(2) . . . . ?
C34B C33 O2 C36 -31.7(12) . . . . ?
C34B C35B C36 O2 -10.6(17) . . . . ?
C35A C36 O2 C33 1.4(12) . . . . ?
C35B C36 O2 C33 26.8(10) . . . . ?
O1 C29 C30 C31A 10.4(8) . . . . ?
O1 C29 C30 C31B -22.6(9) . . . . ?
O2 C33 C34A C35A 17.1(18) . . . . ?
O2 C33 C34B C35B 24.9(19) . . . . ?
P1 C1 P2 C14 43.0(3) . . . . ?
P1 C1 P2 C20 158.7(2) . . . . ?
P1 C1 P2 N -79.8(2) . . . . ?
P1 C1 P2 Yb -93.2(2) . . . . ?
P1 C2 C3 C4 -170.5(3) . . . . ?
P1 C2 C7 C6 170.4(3) . . . . ?
P1 C8 C9 C10 176.8(3) . . . . ?
P1 C8 C13 C12 -176.1(3) . . . . ?
P2 C1 P1 C2 -169.3(2) . . . . ?
P2 C1 P1 C8 -57.6(3) . . . . ?
P2 C1 P1 S 67.0(2) . . . . ?
P2 C1 P1 Yb 87.7(2) . . . . ?
P2 C14 C15 C16 178.9(3) . . . . ?
P2 C14 C19 C18 -179.7(3) . . . . ?
P2 C20 C21 C22 -174.8(3) . . . . ?
P2 C20 C25 C24 174.3(3) . . . . ?
P2 N Si C26 -116.9(3) . . . . ?
P2 N Si C27 4.9(3) . . . . ?
P2 N Si C28 124.6(3) . . . . ?
Si N P2 C1 165.8(2) . . . . ?
Si N P2 C14 40.3(3) . . . . ?
Si N P2 C20 -77.7(2) . . . . ?
Si N P2 Yb -179.0(3) . . . . ?
Yb C1 P1 C2 103.03(15) . . . . ?
Yb C1 P1 C8 -145.34(14) . . . . ?
Yb C1 P1 S -20.66(12) . . . . ?
Yb C1 P2 C14 136.13(13) . . . . ?
Yb C1 P2 C20 -108.11(13) . . . . ?
Yb C1 P2 N 13.34(14) . . . . ?
Yb N P2 C1 -15.25(17) . . . . ?
Yb N P2 C14 -140.73(13) . . . . ?
Yb N P2 C20 101.30(14) . . . . ?
Yb N Si C26 64.5(3) . . . . ?
Yb N Si C27 -173.8(2) . . . . ?
Yb N Si C28 -54.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1040823'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_audit_creation_date             2014-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014/6

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H46 B2 Lu N O P2 S Si, C4 H8 O'
_chemical_formula_sum            'C36 H54 B2 Lu N O2 P2 S Si'
_chemical_formula_weight         851.48
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7913(4)
_cell_length_b                   11.4667(4)
_cell_length_c                   35.8275(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.003(4)
_cell_angle_gamma                90
_cell_volume                     3992.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21966
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      1.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            31573
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.789
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5311
_reflns_number_total             8389
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'

_refine_diff_density_max         1.066
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B2-H2A = B2-H2B
 1.05 with sigma of 0.02
 C30A-C31A = C30B-C31B
 1.5 with sigma of 0.02
 C32-C31A = C32-C31B
 1.4 with sigma of 0.02
 C30B-C29 = C29-C30A
 1.4 with sigma of 0.02
 B1-H1C
 1.05 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4. Others
 Sof(H34C)=Sof(H34D)=Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=Sof(H36A)=Sof(H36B)=FVAR(1)
 Fixed Sof: H29A(0.5) H29B(0.5) H29C(0.5) H29D(0.5) C30B(0.6) H30A(0.6)
 H30B(0.6) C31B(0.6) H31A(0.6) H31B(0.6) H32A(0.5) H32B(0.5) H32C(0.5)
 H32D(0.5) C35B(0.5) H35A(0.5) H35B(0.5) C30A(0.4) H30C(0.4) H30D(0.4)
 C31A(0.4) H31C(0.4) H31D(0.4) C35A(0.5) H35C(0.5) H35D(0.5)
 Fixed Uiso: H1C(0.08) H2A(0.05)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C29(H29C,H29D), C30B(H30A,H30B), C31B(H31A,H31B), C32(H32A,
 H32B), C32(H32C,H32D), C33(H33A,H33B), C34(H34C,H34D), C34(H34A,H34B),
 C35B(H35A,H35B), C36(H36C,H36D), C36(H36A,H36B), C30A(H30C,H30D), C31A(H31C,
 H31D), C35A(H35C,H35D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Lu Lu 0.71819(3) 0.03208(3) 0.83496(2) 0.04293(12) Uani 1 1 d . . . . .
H1A H 0.948(8) -0.021(8) 0.853(2) 0.05(2) Uiso 1 1 d . . . . .
H1B H 0.931(10) 0.144(9) 0.842(3) 0.07(3) Uiso 1 1 d . . . . .
H1C H 0.915(9) 0.042(9) 0.8084(14) 0.080 Uiso 1 1 d D . . . .
H2A H 0.763(6) -0.152(7) 0.8552(17) 0.050 Uiso 1 1 d D . . . .
H2B H 0.602(7) -0.129(8) 0.834(3) 0.09(4) Uiso 1 1 d D . . . .
H2C H 0.748(7) -0.154(6) 0.8155(19) 0.018(17) Uiso 1 1 d . . . . .
S S 0.6774(2) 0.2739(2) 0.82483(7) 0.0519(6) Uani 1 1 d . . . . .
P1 P 0.4787(2) 0.23061(19) 0.82378(7) 0.0435(5) Uani 1 1 d . . . . .
P2 P 0.5207(2) 0.07076(19) 0.89234(7) 0.0409(5) Uani 1 1 d . . . . .
Si Si 0.8009(2) 0.0643(2) 0.93797(8) 0.0524(7) Uani 1 1 d . . . . .
O1 O 0.6333(6) 0.0300(6) 0.77145(17) 0.0528(14) Uani 1 1 d . . . . .
N N 0.6856(6) 0.0594(6) 0.8974(2) 0.0423(16) Uani 1 1 d . . . . .
C1 C 0.4698(8) 0.0938(7) 0.8444(2) 0.0392(18) Uani 1 1 d . . . . .
H1 H 0.3949 0.0416 0.8325 0.047 Uiso 1 1 calc R . . . .
C2 C 0.3884(9) 0.2305(8) 0.7766(3) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.4348(11) 0.2991(8) 0.7491(3) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.5222 0.3358 0.7539 0.072 Uiso 1 1 calc R . . . .
C4 C 0.3577(13) 0.3150(9) 0.7155(3) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.3906 0.3643 0.6972 0.086 Uiso 1 1 calc R . . . .
C5 C 0.2326(11) 0.2607(10) 0.7074(3) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.1800 0.2718 0.6836 0.081 Uiso 1 1 calc R . . . .
C6 C 0.1839(11) 0.1908(10) 0.7336(3) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.0972 0.1534 0.7281 0.082 Uiso 1 1 calc R . . . .
C7 C 0.2615(9) 0.1745(9) 0.7683(3) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.2283 0.1252 0.7865 0.069 Uiso 1 1 calc R . . . .
C8 C 0.3850(8) 0.3442(7) 0.8449(2) 0.045(2) Uani 1 1 d . . . . .
C9 C 0.4317(9) 0.4595(8) 0.8463(3) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.5162 0.4790 0.8373 0.064 Uiso 1 1 calc R . . . .
C10 C 0.3534(11) 0.5453(8) 0.8609(3) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.3846 0.6238 0.8625 0.072 Uiso 1 1 calc R . . . .
C11 C 0.2281(10) 0.5148(9) 0.8732(3) 0.059(3) Uani 1 1 d . . . . .
H11 H 0.1739 0.5735 0.8830 0.071 Uiso 1 1 calc R . . . .
C12 C 0.1825(9) 0.4031(9) 0.8715(3) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.0969 0.3842 0.8799 0.067 Uiso 1 1 calc R . . . .
C13 C 0.2591(9) 0.3176(8) 0.8576(3) 0.052(2) Uani 1 1 d . . . . .
H13 H 0.2267 0.2394 0.8565 0.063 Uiso 1 1 calc R . . . .
C14 C 0.4685(8) 0.1834(7) 0.9228(2) 0.0414(19) Uani 1 1 d . . . . .
C15 C 0.5389(8) 0.2884(8) 0.9253(3) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.6153 0.2989 0.9116 0.055 Uiso 1 1 calc R . . . .
C16 C 0.4993(9) 0.3787(8) 0.9475(3) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.5460 0.4515 0.9479 0.060 Uiso 1 1 calc R . . . .
C17 C 0.3922(9) 0.3633(8) 0.9689(3) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.3648 0.4251 0.9840 0.062 Uiso 1 1 calc R . . . .
C18 C 0.3253(9) 0.2564(8) 0.9682(3) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.2549 0.2441 0.9838 0.067 Uiso 1 1 calc R . . . .
C19 C 0.3602(8) 0.1673(8) 0.9448(3) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.3112 0.0957 0.9437 0.056 Uiso 1 1 calc R . . . .
C20 C 0.4358(8) -0.0618(7) 0.9048(2) 0.0421(19) Uani 1 1 d . . . . .
C21 C 0.2933(8) -0.0790(7) 0.8952(3) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.2402 -0.0242 0.8797 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2316(9) -0.1761(8) 0.9085(3) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.1356 -0.1878 0.9021 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3062(9) -0.2554(8) 0.9308(3) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.2616 -0.3206 0.9402 0.064 Uiso 1 1 calc R . . . .
C24 C 0.4456(9) -0.2415(8) 0.9396(3) 0.051(2) Uani 1 1 d . . . . .
H24 H 0.4977 -0.2983 0.9545 0.062 Uiso 1 1 calc R . . . .
C25 C 0.5097(9) -0.1454(8) 0.9268(3) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.6062 -0.1361 0.9331 0.062 Uiso 1 1 calc R . . . .
C26 C 0.9183(11) 0.1922(11) 0.9357(4) 0.084(4) Uani 1 1 d . . . . .
H26A H 0.9697 0.1836 0.9141 0.126 Uiso 1 1 calc GR . . . .
H26B H 0.9828 0.1959 0.9589 0.126 Uiso 1 1 calc GR . . . .
H26C H 0.8638 0.2640 0.9331 0.126 Uiso 1 1 calc GR . . . .
C27 C 0.7186(9) 0.0774(9) 0.9818(3) 0.059(3) Uani 1 1 d . . . . .
H27A H 0.6726 0.1531 0.9823 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.7891 0.0710 1.0036 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.6509 0.0148 0.9827 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.9055(11) -0.0706(11) 0.9412(3) 0.077(3) Uani 1 1 d . . . . .
H28A H 0.8447 -0.1385 0.9406 0.115 Uiso 1 1 calc GR . . . .
H28B H 0.9680 -0.0703 0.9647 0.115 Uiso 1 1 calc GR . . . .
H28C H 0.9592 -0.0742 0.9198 0.115 Uiso 1 1 calc GR . . . .
C29 C 0.6974(10) 0.0788(11) 0.7408(3) 0.072(3) Uani 1 1 d D . . . .
H29A H 0.6979 0.1651 0.7416 0.086 Uiso 0.5 1 calc R . P A 1
H29B H 0.7928 0.0501 0.7409 0.086 Uiso 0.5 1 calc R . P A 1
H29C H 0.7009 0.1647 0.7433 0.086 Uiso 0.5 1 calc R . P B 2
H29D H 0.7932 0.0498 0.7422 0.086 Uiso 0.5 1 calc R . P B 2
C30B C 0.624(3) 0.048(2) 0.7048(6) 0.086(13) Uani 0.6 1 d D U P C 2
H30A H 0.6775 -0.0066 0.6910 0.103 Uiso 0.6 1 calc R . P C 2
H30B H 0.6012 0.1184 0.6891 0.103 Uiso 0.6 1 calc R . P C 2
C31B C 0.496(2) -0.009(2) 0.7159(4) 0.075(6) Uani 0.6 1 d D . P C 2
H31A H 0.4199 0.0487 0.7146 0.090 Uiso 0.6 1 calc R . P C 2
H31B H 0.4673 -0.0740 0.6987 0.090 Uiso 0.6 1 calc R . P C 2
C32 C 0.5296(11) -0.0517(9) 0.7547(3) 0.072(3) Uani 1 1 d D . . . .
H32A H 0.5364 -0.1247 0.7696 0.086 Uiso 0.5 1 calc R . P C 1
H32B H 0.4372 -0.0181 0.7561 0.086 Uiso 0.5 1 calc R . P C 1
H32C H 0.4474 -0.0508 0.7683 0.086 Uiso 0.5 1 calc R . P C 2
H32D H 0.5667 -0.1321 0.7549 0.086 Uiso 0.5 1 calc R . P C 2
B1 B 0.9689(10) 0.0625(12) 0.8349(4) 0.056(3) Uani 1 1 d D . . . .
H1D H 1.079(7) 0.072(5) 0.8300(18) 0.023(17) Uiso 1 1 d . . . . .
B2 B 0.6897(14) -0.1818(11) 0.8339(4) 0.062(3) Uani 1 1 d D . . . .
H2D H 0.698(10) -0.288(10) 0.835(3) 0.08(3) Uiso 1 1 d . . . . .
O2 O 0.2572(6) 0.3940(6) 1.04877(18) 0.0612(17) Uani 1 1 d . . . . .
C33 C 0.1363(10) 0.4504(10) 1.0326(3) 0.071(3) Uani 1 1 d . . . . .
H33A H 0.1008 0.4134 1.0084 0.085 Uiso 1 1 calc R . . . .
H33B H 0.1547 0.5338 1.0281 0.085 Uiso 1 1 calc R . . . .
C34 C 0.0339(11) 0.4379(12) 1.0605(3) 0.082(4) Uani 1 1 d . . . . .
H34C H -0.0166 0.5120 1.0625 0.099 Uiso 0.67(18) 1 calc R . P D 2
H34D H -0.0336 0.3760 1.0522 0.099 Uiso 0.67(18) 1 calc R . P D 2
H34A H -0.0118 0.3607 1.0588 0.099 Uiso 0.33(18) 1 calc R . P D 1
H34B H -0.0364 0.5004 1.0578 0.099 Uiso 0.33(18) 1 calc R . P D 1
C35B C 0.105(4) 0.409(3) 1.0949(13) 0.062(10) Uani 0.5 1 d . . P E 2
H35A H 0.0719 0.3337 1.1038 0.075 Uiso 0.5 1 calc R . P E 2
H35B H 0.0914 0.4699 1.1138 0.075 Uiso 0.5 1 calc R . P E 2
C36 C 0.2602(10) 0.4010(11) 1.0886(3) 0.070(3) Uani 1 1 d . . . . .
H36C H 0.3115 0.4709 1.0986 0.084 Uiso 0.67(18) 1 calc R . P D 2
H36D H 0.3037 0.3307 1.1009 0.084 Uiso 0.67(18) 1 calc R . P D 2
H36A H 0.2706 0.3216 1.0994 0.084 Uiso 0.33(18) 1 calc R . P D 1
H36B H 0.3409 0.4476 1.0991 0.084 Uiso 0.33(18) 1 calc R . P D 1
C30A C 0.609(5) 0.036(4) 0.7090(9) 0.09(2) Uani 0.4 1 d D . P C 1
H30C H 0.6634 0.0253 0.6877 0.111 Uiso 0.4 1 calc R . P C 1
H30D H 0.5366 0.0943 0.7015 0.111 Uiso 0.4 1 calc R . P C 1
C31A C 0.543(4) -0.078(3) 0.7173(7) 0.080(10) Uani 0.4 1 d D . P C 1
H31C H 0.4532 -0.0902 0.7018 0.096 Uiso 0.4 1 calc R . P C 1
H31D H 0.6039 -0.1459 0.7148 0.096 Uiso 0.4 1 calc R . P C 1
C35A C 0.141(4) 0.452(4) 1.0988(12) 0.073(12) Uani 0.5 1 d . . P E 1
H35C H 0.1555 0.5349 1.1057 0.088 Uiso 0.5 1 calc R . P E 1
H35D H 0.1073 0.4098 1.1201 0.088 Uiso 0.5 1 calc R . P E 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
Lu H1A 2.34(8) . ?
Lu H1B 2.44(10) . ?
Lu H1C 2.26(10) . ?
Lu H2A 2.26(8) . ?
Lu H2B 2.17(11) . ?
Lu H2C 2.27(6) . ?
Lu S 2.819(2) . ?
Lu P1 3.258(2) . ?
Lu P2 3.022(2) . ?
Lu O1 2.325(6) . ?
Lu N 2.320(7) . ?
Lu C1 2.594(8) . ?
Lu B1 2.479(10) . ?
Lu B2 2.467(13) . ?
S P1 2.004(3) . ?
P1 C1 1.740(8) . ?
P1 C2 1.809(10) . ?
P1 C8 1.811(9) . ?
P2 N 1.607(6) . ?
P2 C1 1.750(8) . ?
P2 C14 1.804(9) . ?
P2 C20 1.815(8) . ?
Si N 1.729(7) . ?
Si C26 1.870(11) . ?
Si C27 1.857(10) . ?
Si C28 1.851(11) . ?
O1 C29 1.443(12) . ?
O1 C32 1.456(11) . ?
C1 H1 1.0000 . ?
C2 C3 1.378(13) . ?
C2 C7 1.398(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(12) . ?
C8 C13 1.398(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.356(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(12) . ?
C14 C19 1.408(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(11) . ?
C20 C25 1.387(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(12) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30B 1.440(17) . ?
C29 C30A 1.429(18) . ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C30B C31B 1.508(18) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C31B C32 1.475(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C31A 1.398(17) . ?
B1 H1A 1.18(9) . ?
B1 H1B 1.06(10) . ?
B1 H1C 1.05(2) . ?
B1 H1D 1.12(6) . ?
B2 H2A 1.04(2) . ?
B2 H2B 1.05(2) . ?
B2 H2C 0.98(7) . ?
B2 H2D 1.22(11) . ?
O2 C33 1.410(11) . ?
O2 C36 1.425(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.506(14) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35B 1.38(5) . ?
C34 C35A 1.63(4) . ?
C35B H35A 0.9900 . ?
C35B H35B 0.9900 . ?
C35B C36 1.57(4) . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35A 1.40(4) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.51(2) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A Lu H1B 48(3) . . ?
H1A Lu H1C 44(3) . . ?
H1A Lu H2A 62(3) . . ?
H1A Lu H2B 106(2) . . ?
H1A Lu H2C 72(3) . . ?
H1B Lu H1C 42(3) . . ?
H1B Lu H2A 109(3) . . ?
H1B Lu H2B 153(3) . . ?
H1B Lu H2C 113(3) . . ?
H1C Lu H2A 92(3) . . ?
H1C Lu H2B 121(3) . . ?
H1C Lu H2C 77(3) . . ?
H2A Lu H2B 45(2) . . ?
H2A Lu H2C 36(2) . . ?
H2B Lu H2C 44(2) . . ?
S Lu H1A 114(2) . . ?
S Lu H1B 66(2) . . ?
S Lu H1C 91(3) . . ?
S Lu H2A 168.5(12) . . ?
S Lu H2B 140.3(9) . . ?
S Lu H2C 154.8(18) . . ?
S Lu P1 37.64(6) . . ?
S Lu P2 81.42(7) . . ?
P1 Lu H1A 150(2) . . ?
P1 Lu H1B 104(2) . . ?
P1 Lu H1C 124(3) . . ?
P1 Lu H2A 143(2) . . ?
P1 Lu H2B 102.9(8) . . ?
P1 Lu H2C 137.3(16) . . ?
P2 Lu H1A 122(2) . . ?
P2 Lu H1B 117(3) . . ?
P2 Lu H1C 158.4(11) . . ?
P2 Lu H2A 92(2) . . ?
P2 Lu H2B 76(2) . . ?
P2 Lu H2C 117.6(18) . . ?
P2 Lu P1 58.02(6) . . ?
O1 Lu H1A 119(2) . . ?
O1 Lu H1B 108(2) . . ?
O1 Lu H1C 79.1(8) . . ?
O1 Lu H2A 109.7(11) . . ?
O1 Lu H2B 82(3) . . ?
O1 Lu H2C 74.6(17) . . ?
O1 Lu S 81.72(17) . . ?
O1 Lu P1 73.79(16) . . ?
O1 Lu P2 119.02(15) . . ?
O1 Lu C1 84.3(2) . . ?
O1 Lu B1 103.7(3) . . ?
O1 Lu B2 87.0(4) . . ?
N Lu H1A 91(2) . . ?
N Lu H1B 92(2) . . ?
N Lu H1C 128.6(7) . . ?
N Lu H2A 82.0(18) . . ?
N Lu H2B 90(3) . . ?
N Lu H2C 117.4(18) . . ?
N Lu S 87.54(17) . . ?
N Lu P1 80.93(16) . . ?
N Lu P2 31.69(15) . . ?
N Lu O1 150.5(2) . . ?
N Lu C1 66.2(2) . . ?
N Lu B1 103.6(3) . . ?
N Lu B2 96.9(4) . . ?
C1 Lu H1A 157(2) . . ?
C1 Lu H1B 130(3) . . ?
C1 Lu H1C 155(2) . . ?
C1 Lu H2A 111(2) . . ?
C1 Lu H2B 74.6(8) . . ?
C1 Lu H2C 116.9(17) . . ?
C1 Lu S 68.16(19) . . ?
C1 Lu P1 32.12(18) . . ?
C1 Lu P2 35.29(18) . . ?
B1 Lu H1A 28(2) . . ?
B1 Lu H1B 25(2) . . ?
B1 Lu H1C 25.1(5) . . ?
B1 Lu H2A 88.7(17) . . ?
B1 Lu H2B 129.7(7) . . ?
B1 Lu H2C 88.2(17) . . ?
B1 Lu S 89.2(3) . . ?
B1 Lu P1 126.8(3) . . ?
B1 Lu P2 134.1(3) . . ?
B1 Lu C1 154.9(4) . . ?
B2 Lu H1A 81(2) . . ?
B2 Lu H1B 128(2) . . ?
B2 Lu H1C 98(3) . . ?
B2 Lu H2A 24.9(5) . . ?
B2 Lu H2B 25.2(6) . . ?
B2 Lu H2C 23.3(17) . . ?
B2 Lu S 164.1(3) . . ?
B2 Lu P1 127.9(3) . . ?
B2 Lu P2 94.4(3) . . ?
B2 Lu C1 99.6(4) . . ?
B2 Lu B1 104.5(5) . . ?
P1 S Lu 83.15(10) . . ?
S P1 Lu 59.20(9) . . ?
C1 P1 Lu 52.4(3) . . ?
C1 P1 S 108.3(3) . . ?
C1 P1 C2 110.6(4) . . ?
C1 P1 C8 114.6(4) . . ?
C2 P1 Lu 112.1(3) . . ?
C2 P1 S 112.3(3) . . ?
C2 P1 C8 100.2(4) . . ?
C8 P1 Lu 147.6(3) . . ?
C8 P1 S 110.7(3) . . ?
N P2 Lu 49.3(3) . . ?
N P2 C1 106.6(4) . . ?
N P2 C14 110.2(4) . . ?
N P2 C20 112.9(4) . . ?
C1 P2 Lu 58.9(3) . . ?
C1 P2 C14 114.7(4) . . ?
C1 P2 C20 106.5(4) . . ?
C14 P2 Lu 140.2(3) . . ?
C14 P2 C20 106.2(4) . . ?
C20 P2 Lu 113.3(3) . . ?
N Si C26 109.3(5) . . ?
N Si C27 114.0(4) . . ?
N Si C28 108.9(4) . . ?
C27 Si C26 107.8(5) . . ?
C28 Si C26 108.6(6) . . ?
C28 Si C27 108.0(5) . . ?
C29 O1 Lu 127.1(5) . . ?
C29 O1 C32 106.4(7) . . ?
C32 O1 Lu 123.9(6) . . ?
P2 N Lu 99.0(3) . . ?
P2 N Si 129.5(4) . . ?
Si N Lu 131.5(3) . . ?
Lu C1 H1 115.6 . . ?
P1 C1 Lu 95.4(3) . . ?
P1 C1 P2 122.0(5) . . ?
P1 C1 H1 115.6 . . ?
P2 C1 Lu 85.8(3) . . ?
P2 C1 H1 115.6 . . ?
C3 C2 P1 120.1(7) . . ?
C3 C2 C7 118.2(9) . . ?
C7 C2 P1 121.2(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(10) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(11) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(11) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(10) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(10) . . ?
C6 C7 H7 119.9 . . ?
C9 C8 P1 121.0(7) . . ?
C13 C8 P1 119.4(7) . . ?
C13 C8 C9 119.5(8) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(9) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(9) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(9) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(9) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.5(9) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P2 119.0(6) . . ?
C15 C14 C19 118.7(8) . . ?
C19 C14 P2 122.2(7) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(8) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(9) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(9) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(9) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.9(9) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 P2 121.8(7) . . ?
C25 C20 P2 119.7(6) . . ?
C25 C20 C21 118.3(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(9) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(8) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(9) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(9) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(8) . . ?
C24 C25 H25 119.5 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si C27 H27A 109.5 . . ?
Si C27 H27B 109.5 . . ?
Si C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si C28 H28A 109.5 . . ?
Si C28 H28B 109.5 . . ?
Si C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29A 111.5 . . ?
O1 C29 H29B 111.5 . . ?
O1 C29 H29C 109.3 . . ?
O1 C29 H29D 109.3 . . ?
H29A C29 H29B 109.3 . . ?
H29C C29 H29D 107.9 . . ?
C30B C29 O1 111.8(14) . . ?
C30B C29 H29C 109.3 . . ?
C30B C29 H29D 109.3 . . ?
C30A C29 O1 101.3(19) . . ?
C30A C29 H29A 111.5 . . ?
C30A C29 H29B 111.5 . . ?
C29 C30B H30A 111.4 . . ?
C29 C30B H30B 111.4 . . ?
C29 C30B C31B 102.1(18) . . ?
H30A C30B H30B 109.2 . . ?
C31B C30B H30A 111.4 . . ?
C31B C30B H30B 111.4 . . ?
C30B C31B H31A 110.2 . . ?
C30B C31B H31B 110.2 . . ?
H31A C31B H31B 108.5 . . ?
C32 C31B C30B 107.3(17) . . ?
C32 C31B H31A 110.2 . . ?
C32 C31B H31B 110.2 . . ?
O1 C32 C31B 103.6(12) . . ?
O1 C32 H32A 109.0 . . ?
O1 C32 H32B 109.0 . . ?
O1 C32 H32C 111.0 . . ?
O1 C32 H32D 111.0 . . ?
C31B C32 H32C 111.0 . . ?
C31B C32 H32D 111.0 . . ?
H32A C32 H32B 107.8 . . ?
H32C C32 H32D 109.0 . . ?
C31A C32 O1 113.1(15) . . ?
C31A C32 H32A 109.0 . . ?
C31A C32 H32B 109.0 . . ?
Lu B1 H1A 70(4) . . ?
Lu B1 H1B 75(5) . . ?
Lu B1 H1C 66(6) . . ?
Lu B1 H1D 171(3) . . ?
H1A B1 H1B 120(7) . . ?
H1A B1 H1C 102(7) . . ?
H1A B1 H1D 114(5) . . ?
H1B B1 H1C 105(8) . . ?
H1B B1 H1D 109(7) . . ?
H1C B1 H1D 105(7) . . ?
Lu B2 H2A 66(5) . . ?
Lu B2 H2B 61(6) . . ?
Lu B2 H2C 67(4) . . ?
Lu B2 H2D 170(5) . . ?
H2A B2 H2B 107(8) . . ?
H2A B2 H2C 89(6) . . ?
H2A B2 H2D 106(7) . . ?
H2B B2 H2C 111(7) . . ?
H2B B2 H2D 129(8) . . ?
H2C B2 H2D 107(6) . . ?
C33 O2 C36 107.3(7) . . ?
O2 C33 H33A 110.5 . . ?
O2 C33 H33B 110.5 . . ?
O2 C33 C34 106.1(9) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
C33 C34 H34C 110.1 . . ?
C33 C34 H34D 110.1 . . ?
C33 C34 H34A 112.2 . . ?
C33 C34 H34B 112.2 . . ?
C33 C34 C35A 98.0(18) . . ?
H34C C34 H34D 108.4 . . ?
H34A C34 H34B 109.8 . . ?
C35B C34 C33 108.2(18) . . ?
C35B C34 H34C 110.1 . . ?
C35B C34 H34D 110.1 . . ?
C35A C34 H34A 112.2 . . ?
C35A C34 H34B 112.2 . . ?
C34 C35B H35A 110.5 . . ?
C34 C35B H35B 110.5 . . ?
C34 C35B C36 106(3) . . ?
H35A C35B H35B 108.7 . . ?
C36 C35B H35A 110.5 . . ?
C36 C35B H35B 110.5 . . ?
O2 C36 C35B 104.2(17) . . ?
O2 C36 H36C 110.9 . . ?
O2 C36 H36D 110.9 . . ?
O2 C36 H36A 109.3 . . ?
O2 C36 H36B 109.3 . . ?
C35B C36 H36C 110.9 . . ?
C35B C36 H36D 110.9 . . ?
H36C C36 H36D 108.9 . . ?
H36A C36 H36B 107.9 . . ?
C35A C36 O2 111.8(18) . . ?
C35A C36 H36A 109.3 . . ?
C35A C36 H36B 109.3 . . ?
C29 C30A H30C 109.2 . . ?
C29 C30A H30D 109.2 . . ?
C29 C30A C31A 112(2) . . ?
H30C C30A H30D 107.9 . . ?
C31A C30A H30C 109.2 . . ?
C31A C30A H30D 109.2 . . ?
C32 C31A C30A 95(2) . . ?
C32 C31A H31C 112.7 . . ?
C32 C31A H31D 112.7 . . ?
C30A C31A H31C 112.7 . . ?
C30A C31A H31D 112.7 . . ?
H31C C31A H31D 110.2 . . ?
C34 C35A H35C 111.4 . . ?
C34 C35A H35D 111.4 . . ?
C36 C35A C34 102(3) . . ?
C36 C35A H35C 111.4 . . ?
C36 C35A H35D 111.4 . . ?
H35C C35A H35D 109.2 . . ?

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
Lu P1 C1 P2 88.4(5) . . . . ?
Lu P1 C2 C3 -90.2(8) . . . . ?
Lu P1 C2 C7 98.6(7) . . . . ?
Lu P1 C8 C9 89.3(9) . . . . ?
Lu P1 C8 C13 -95.3(8) . . . . ?
Lu P2 N Si -179.1(7) . . . . ?
Lu P2 C1 P1 -93.8(5) . . . . ?
Lu P2 C14 C15 -5.7(9) . . . . ?
Lu P2 C14 C19 175.7(5) . . . . ?
Lu P2 C20 C21 -112.7(7) . . . . ?
Lu P2 C20 C25 72.2(8) . . . . ?
Lu O1 C29 C30B 172.6(12) . . . . ?
Lu O1 C29 C30A 172(2) . . . . ?
Lu O1 C32 C31B 172.3(10) . . . . ?
Lu O1 C32 C31A -149.6(19) . . . . ?
S P1 C1 Lu -20.9(3) . . . . ?
S P1 C1 P2 67.6(5) . . . . ?
S P1 C2 C3 -25.7(8) . . . . ?
S P1 C2 C7 163.1(7) . . . . ?
S P1 C8 C9 24.5(8) . . . . ?
S P1 C8 C13 -160.2(6) . . . . ?
P1 C2 C3 C4 -169.4(8) . . . . ?
P1 C2 C7 C6 169.8(8) . . . . ?
P1 C8 C9 C10 176.6(7) . . . . ?
P1 C8 C13 C12 -175.9(7) . . . . ?
P2 C14 C15 C16 178.0(7) . . . . ?
P2 C14 C19 C18 179.2(7) . . . . ?
P2 C20 C21 C22 -173.7(7) . . . . ?
P2 C20 C25 C24 174.0(7) . . . . ?
O1 C29 C30B C31B 8(2) . . . . ?
O1 C29 C30A C31A -29(4) . . . . ?
O1 C32 C31A C30A -28(3) . . . . ?
N P2 C1 Lu 13.1(4) . . . . ?
N P2 C1 P1 -80.7(5) . . . . ?
N P2 C14 C15 44.1(8) . . . . ?
N P2 C14 C19 -134.5(7) . . . . ?
N P2 C20 C21 -166.6(7) . . . . ?
N P2 C20 C25 18.3(8) . . . . ?
C1 P1 C2 C3 -146.8(7) . . . . ?
C1 P1 C2 C7 41.9(8) . . . . ?
C1 P1 C8 C9 147.3(7) . . . . ?
C1 P1 C8 C13 -37.3(8) . . . . ?
C1 P2 N Lu -14.8(4) . . . . ?
C1 P2 N Si 166.0(5) . . . . ?
C1 P2 C14 C15 -76.1(8) . . . . ?
C1 P2 C14 C19 105.3(7) . . . . ?
C1 P2 C20 C21 -50.0(8) . . . . ?
C1 P2 C20 C25 134.9(7) . . . . ?
C2 P1 C1 Lu 102.6(4) . . . . ?
C2 P1 C1 P2 -168.9(5) . . . . ?
C2 P1 C8 C9 -94.3(8) . . . . ?
C2 P1 C8 C13 81.1(8) . . . . ?
C2 C3 C4 C5 -1.7(16) . . . . ?
C3 C2 C7 C6 -1.6(14) . . . . ?
C3 C4 C5 C6 0.7(16) . . . . ?
C4 C5 C6 C7 -0.2(16) . . . . ?
C5 C6 C7 C2 0.7(15) . . . . ?
C7 C2 C3 C4 2.1(14) . . . . ?
C8 P1 C1 Lu -145.1(3) . . . . ?
C8 P1 C1 P2 -56.6(6) . . . . ?
C8 P1 C2 C3 91.9(8) . . . . ?
C8 P1 C2 C7 -79.4(8) . . . . ?
C8 C9 C10 C11 -1.3(14) . . . . ?
C9 C8 C13 C12 -0.5(14) . . . . ?
C9 C10 C11 C12 0.6(15) . . . . ?
C10 C11 C12 C13 0.2(15) . . . . ?
C11 C12 C13 C8 -0.2(14) . . . . ?
C13 C8 C9 C10 1.2(13) . . . . ?
C14 P2 N Lu -139.9(3) . . . . ?
C14 P2 N Si 41.0(6) . . . . ?
C14 P2 C1 Lu 135.3(3) . . . . ?
C14 P2 C1 P1 41.5(6) . . . . ?
C14 P2 C20 C21 72.6(8) . . . . ?
C14 P2 C20 C25 -102.5(7) . . . . ?
C14 C15 C16 C17 3.0(13) . . . . ?
C15 C14 C19 C18 0.6(13) . . . . ?
C15 C16 C17 C18 0.3(14) . . . . ?
C16 C17 C18 C19 -3.1(14) . . . . ?
C17 C18 C19 C14 2.7(14) . . . . ?
C19 C14 C15 C16 -3.4(13) . . . . ?
C20 P2 N Lu 101.7(4) . . . . ?
C20 P2 N Si -77.4(6) . . . . ?
C20 P2 C1 Lu -107.6(3) . . . . ?
C20 P2 C1 P1 158.6(5) . . . . ?
C20 P2 C14 C15 166.6(7) . . . . ?
C20 P2 C14 C19 -12.0(8) . . . . ?
C20 C21 C22 C23 0.0(14) . . . . ?
C21 C20 C25 C24 -1.3(13) . . . . ?
C21 C22 C23 C24 -1.7(15) . . . . ?
C22 C23 C24 C25 1.9(15) . . . . ?
C23 C24 C25 C20 -0.4(14) . . . . ?
C25 C20 C21 C22 1.5(13) . . . . ?
C26 Si N Lu 63.8(6) . . . . ?
C26 Si N P2 -117.4(6) . . . . ?
C27 Si N Lu -175.5(5) . . . . ?
C27 Si N P2 3.3(7) . . . . ?
C28 Si N Lu -54.8(6) . . . . ?
C28 Si N P2 124.0(6) . . . . ?
C29 O1 C32 C31B -24.7(13) . . . . ?
C29 O1 C32 C31A 13(2) . . . . ?
C29 C30B C31B C32 -24(2) . . . . ?
C29 C30A C31A C32 35(4) . . . . ?
C30B C31B C32 O1 30(2) . . . . ?
C32 O1 C29 C30B 10.4(15) . . . . ?
C32 O1 C29 C30A 10(2) . . . . ?
O2 C33 C34 C35B 18(2) . . . . ?
O2 C33 C34 C35A 37.0(18) . . . . ?
O2 C36 C35A C34 19(3) . . . . ?
C33 O2 C36 C35B 27.2(18) . . . . ?
C33 O2 C36 C35A 5(2) . . . . ?
C33 C34 C35B C36 -1(3) . . . . ?
C33 C34 C35A C36 -33(2) . . . . ?
C34 C35B C36 O2 -16(3) . . . . ?
C36 O2 C33 C34 -28.3(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
