# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1047907'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C47 H82 N5 O2 Yb), C7 H8'
_chemical_formula_sum            'C101 H172 N10 O4 Yb2'
_chemical_formula_weight         1936.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_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                   10.8249(7)
_cell_length_b                   15.1480(10)
_cell_length_c                   31.913(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.688(2)
_cell_angle_gamma                90.00
_cell_volume                     5172.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    21245
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3195
_exptl_absorpt_correction_T_max  0.6071
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29123
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.49
_reflns_number_total             11753
_reflns_number_gt                10165
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+12.7056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11753
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.337427(19) 0.331485(14) 0.677737(7) 0.02583(8) Uani 1 1 d . . .
O1 O 0.2612(3) 0.3041(3) 0.61405(11) 0.0328(8) Uani 1 1 d . . .
O2 O 0.3364(3) 0.3640(3) 0.74267(11) 0.0327(8) Uani 1 1 d . . .
N1 N 0.1113(4) 0.3141(3) 0.68327(13) 0.0277(9) Uani 1 1 d . . .
N2 N 0.3003(4) 0.1717(3) 0.69822(15) 0.0332(10) Uani 1 1 d . . .
N3 N 0.4209(4) 0.4618(3) 0.65839(15) 0.0324(10) Uani 1 1 d . . .
N4 N 0.5485(4) 0.3462(3) 0.67338(15) 0.0307(10) Uani 1 1 d . . .
N5 N 0.6416(5) 0.4832(3) 0.65457(16) 0.0427(12) Uani 1 1 d . . .
C1 C 0.1605(5) 0.2686(3) 0.59071(16) 0.0298(11) Uani 1 1 d . . .
C2 C 0.1661(5) 0.2235(4) 0.55222(17) 0.0324(11) Uani 1 1 d . . .
C3 C 0.0574(5) 0.1810(4) 0.53318(17) 0.0349(12) Uani 1 1 d . . .
H3 H 0.0615 0.1482 0.5084 0.042 Uiso 1 1 calc R . .
C4 C -0.0567(5) 0.1838(4) 0.54829(17) 0.0321(11) Uani 1 1 d . . .
C5 C -0.0603(5) 0.2347(4) 0.58469(17) 0.0331(11) Uani 1 1 d . . .
H5 H -0.1362 0.2403 0.5954 0.040 Uiso 1 1 calc R . .
C6 C 0.0445(5) 0.2771(3) 0.60543(16) 0.0294(11) Uani 1 1 d . . .
C7 C 0.2621(5) 0.3678(3) 0.77253(16) 0.0291(11) Uani 1 1 d . . .
C8 C 0.3088(5) 0.3689(4) 0.81708(16) 0.0299(11) Uani 1 1 d . . .
C9 C 0.2206(5) 0.3681(3) 0.84504(17) 0.0326(11) Uani 1 1 d . . .
H9 H 0.2506 0.3671 0.8743 0.039 Uiso 1 1 calc R . .
C10 C 0.0915(5) 0.3687(4) 0.83261(16) 0.0307(11) Uani 1 1 d . . .
C11 C 0.0503(5) 0.3711(4) 0.78927(17) 0.0315(11) Uani 1 1 d . . .
H11 H -0.0361 0.3728 0.7796 0.038 Uiso 1 1 calc R . .
C12 C 0.1319(5) 0.3713(3) 0.75972(16) 0.0282(10) Uani 1 1 d . . .
C13 C 0.0349(5) 0.3371(4) 0.64156(16) 0.0321(11) Uani 1 1 d . . .
H13A H -0.0530 0.3398 0.6456 0.039 Uiso 1 1 calc R . .
H13B H 0.0589 0.3965 0.6337 0.039 Uiso 1 1 calc R . .
C14 C 0.0815(5) 0.3828(4) 0.71379(16) 0.0320(11) Uani 1 1 d . . .
H14A H -0.0096 0.3870 0.7112 0.038 Uiso 1 1 calc R . .
H14B H 0.1118 0.4396 0.7047 0.038 Uiso 1 1 calc R . .
C15 C 0.0799(5) 0.2243(4) 0.69632(18) 0.0333(12) Uani 1 1 d . . .
H15A H 0.0477 0.1899 0.6710 0.040 Uiso 1 1 calc R . .
H15B H 0.0133 0.2283 0.7139 0.040 Uiso 1 1 calc R . .
C16 C 0.1902(5) 0.1758(4) 0.72088(19) 0.0374(13) Uani 1 1 d . . .
H16A H 0.2145 0.2054 0.7482 0.045 Uiso 1 1 calc R . .
H16B H 0.1645 0.1156 0.7266 0.045 Uiso 1 1 calc R . .
C17 C 0.2750(7) 0.1127(4) 0.6609(2) 0.0502(16) Uani 1 1 d . . .
H17A H 0.3494 0.1080 0.6475 0.075 Uiso 1 1 calc R . .
H17B H 0.2070 0.1367 0.6409 0.075 Uiso 1 1 calc R . .
H17C H 0.2520 0.0546 0.6700 0.075 Uiso 1 1 calc R . .
C18 C 0.4037(6) 0.1329(4) 0.7281(2) 0.0505(16) Uani 1 1 d . . .
H18A H 0.3823 0.0729 0.7348 0.076 Uiso 1 1 calc R . .
H18B H 0.4172 0.1677 0.7539 0.076 Uiso 1 1 calc R . .
H18C H 0.4793 0.1325 0.7152 0.076 Uiso 1 1 calc R . .
C19 C 0.2856(5) 0.2236(4) 0.53174(18) 0.0422(14) Uani 1 1 d . . .
C20 C 0.2672(7) 0.1767(6) 0.4884(2) 0.066(2) Uani 1 1 d . . .
H20A H 0.2083 0.2099 0.4685 0.098 Uiso 1 1 calc R . .
H20B H 0.2351 0.1177 0.4915 0.098 Uiso 1 1 calc R . .
H20C H 0.3467 0.1731 0.4780 0.098 Uiso 1 1 calc R . .
C21 C 0.3916(6) 0.1757(5) 0.5601(2) 0.060(2) Uani 1 1 d . . .
H21A H 0.4659 0.1756 0.5465 0.091 Uiso 1 1 calc R . .
H21B H 0.3667 0.1153 0.5646 0.091 Uiso 1 1 calc R . .
H21C H 0.4094 0.2058 0.5872 0.091 Uiso 1 1 calc R . .
C22 C 0.3244(7) 0.3189(5) 0.5247(2) 0.0551(18) Uani 1 1 d . . .
H22A H 0.2600 0.3477 0.5050 0.083 Uiso 1 1 calc R . .
H22B H 0.4024 0.3191 0.5132 0.083 Uiso 1 1 calc R . .
H22C H 0.3356 0.3502 0.5515 0.083 Uiso 1 1 calc R . .
C23 C -0.1759(5) 0.1375(4) 0.52681(18) 0.0402(13) Uani 1 1 d . . .
C24 C -0.2799(6) 0.2056(5) 0.5140(2) 0.061(2) Uani 1 1 d . . .
H24A H -0.3008 0.2342 0.5392 0.091 Uiso 1 1 calc R . .
H24B H -0.3533 0.1761 0.4992 0.091 Uiso 1 1 calc R . .
H24C H -0.2513 0.2495 0.4956 0.091 Uiso 1 1 calc R . .
C25 C -0.2217(7) 0.0734(6) 0.5579(2) 0.068(2) Uani 1 1 d . . .
H25A H -0.1589 0.0282 0.5658 0.103 Uiso 1 1 calc R . .
H25B H -0.2988 0.0459 0.5447 0.103 Uiso 1 1 calc R . .
H25C H -0.2365 0.1051 0.5831 0.103 Uiso 1 1 calc R . .
C26 C -0.1544(6) 0.0863(5) 0.4872(2) 0.0576(19) Uani 1 1 d . . .
H26A H -0.1254 0.1265 0.4671 0.086 Uiso 1 1 calc R . .
H26B H -0.2321 0.0591 0.4744 0.086 Uiso 1 1 calc R . .
H26C H -0.0920 0.0409 0.4950 0.086 Uiso 1 1 calc R . .
C27 C 0.4484(5) 0.3711(4) 0.83367(18) 0.0362(12) Uani 1 1 d . . .
C28 C 0.5116(6) 0.2868(5) 0.8206(2) 0.0538(17) Uani 1 1 d . . .
H28A H 0.4691 0.2355 0.8298 0.081 Uiso 1 1 calc R . .
H28B H 0.5984 0.2862 0.8338 0.081 Uiso 1 1 calc R . .
H28C H 0.5071 0.2855 0.7900 0.081 Uiso 1 1 calc R . .
C29 C 0.5085(6) 0.4514(5) 0.8165(2) 0.0536(17) Uani 1 1 d . . .
H29A H 0.4934 0.4502 0.7858 0.080 Uiso 1 1 calc R . .
H29B H 0.5977 0.4506 0.8263 0.080 Uiso 1 1 calc R . .
H29C H 0.4726 0.5047 0.8265 0.080 Uiso 1 1 calc R . .
C30 C 0.4757(6) 0.3759(5) 0.8825(2) 0.0551(18) Uani 1 1 d . . .
H30A H 0.4392 0.4294 0.8921 0.083 Uiso 1 1 calc R . .
H30B H 0.5654 0.3766 0.8916 0.083 Uiso 1 1 calc R . .
H30C H 0.4397 0.3249 0.8945 0.083 Uiso 1 1 calc R . .
C31 C -0.0011(10) 0.3700(9) 0.8644(3) 0.111(2) Uani 1 1 d . . .
C32 C -0.1194(9) 0.3348(8) 0.8496(3) 0.111(2) Uani 1 1 d . . .
H32A H -0.1570 0.3135 0.8735 0.167 Uiso 1 1 calc R . .
H32B H -0.1112 0.2863 0.8304 0.167 Uiso 1 1 calc R . .
H32C H -0.1721 0.3803 0.8348 0.167 Uiso 1 1 calc R . .
C33 C 0.0432(9) 0.2891(8) 0.8983(3) 0.111(2) Uani 1 1 d . . .
H33A H -0.0102 0.2883 0.9202 0.167 Uiso 1 1 calc R . .
H33B H 0.1292 0.2986 0.9113 0.167 Uiso 1 1 calc R . .
H33C H 0.0366 0.2331 0.8834 0.167 Uiso 1 1 calc R . .
C34 C 0.0273(9) 0.4377(8) 0.8962(3) 0.111(2) Uani 1 1 d . . .
H34A H -0.0239 0.4893 0.8881 0.167 Uiso 1 1 calc R . .
H34B H 0.1149 0.4536 0.8986 0.167 Uiso 1 1 calc R . .
H34C H 0.0101 0.4157 0.9233 0.167 Uiso 1 1 calc R . .
C35 C 0.5376(5) 0.4308(4) 0.66179(16) 0.0314(11) Uani 1 1 d . . .
C36 C 0.3832(9) 0.5490(5) 0.6411(3) 0.0712(17) Uani 1 1 d . . .
H36 H 0.4593 0.5833 0.6383 0.085 Uiso 1 1 calc R . .
C37 C 0.6715(5) 0.3028(4) 0.68232(19) 0.0394(13) Uani 1 1 d . . .
H37 H 0.7345 0.3408 0.6718 0.047 Uiso 1 1 calc R . .
C38 C 0.3126(8) 0.5964(5) 0.6708(3) 0.0712(17) Uani 1 1 d . . .
H38A H 0.2406 0.5616 0.6753 0.107 Uiso 1 1 calc R . .
H38B H 0.2850 0.6531 0.6588 0.107 Uiso 1 1 calc R . .
H38C H 0.3664 0.6054 0.6977 0.107 Uiso 1 1 calc R . .
C39 C 0.3052(8) 0.5412(5) 0.5983(3) 0.085(3) Uani 1 1 d . . .
H39A H 0.3550 0.5158 0.5785 0.128 Uiso 1 1 calc R . .
H39B H 0.2763 0.5993 0.5885 0.128 Uiso 1 1 calc R . .
H39C H 0.2338 0.5035 0.6002 0.128 Uiso 1 1 calc R . .
C40 C 0.7089(6) 0.2895(5) 0.7299(2) 0.0512(16) Uani 1 1 d . . .
H40A H 0.7029 0.3453 0.7444 0.077 Uiso 1 1 calc R . .
H40B H 0.7941 0.2680 0.7357 0.077 Uiso 1 1 calc R . .
H40C H 0.6533 0.2469 0.7400 0.077 Uiso 1 1 calc R . .
C41 C 0.6675(6) 0.2140(4) 0.6597(2) 0.0531(17) Uani 1 1 d . . .
H41A H 0.6114 0.1745 0.6716 0.080 Uiso 1 1 calc R . .
H41B H 0.7507 0.1887 0.6633 0.080 Uiso 1 1 calc R . .
H41C H 0.6379 0.2224 0.6297 0.080 Uiso 1 1 calc R . .
C42 C 0.6846(6) 0.4824(4) 0.6129(2) 0.0477(15) Uani 1 1 d . . .
H42 H 0.7763 0.4736 0.6185 0.057 Uiso 1 1 calc R . .
C43 C 0.6837(7) 0.5547(5) 0.6844(2) 0.063(2) Uani 1 1 d . . .
H43 H 0.6419 0.6090 0.6722 0.075 Uiso 1 1 calc R . .
C44 C 0.6315(8) 0.4067(5) 0.5849(2) 0.066(2) Uani 1 1 d . . .
H44A H 0.6575 0.3511 0.5985 0.100 Uiso 1 1 calc R . .
H44B H 0.6619 0.4103 0.5579 0.100 Uiso 1 1 calc R . .
H44C H 0.5410 0.4102 0.5803 0.100 Uiso 1 1 calc R . .
C45 C 0.6624(11) 0.5683(6) 0.5890(3) 0.096(3) Uani 1 1 d . . .
H45A H 0.5736 0.5756 0.5793 0.145 Uiso 1 1 calc R . .
H45B H 0.7066 0.5675 0.5647 0.145 Uiso 1 1 calc R . .
H45C H 0.6927 0.6170 0.6075 0.145 Uiso 1 1 calc R . .
C46 C 0.6437(11) 0.5430(7) 0.7271(3) 0.113(4) Uani 1 1 d . . .
H46A H 0.5534 0.5383 0.7238 0.170 Uiso 1 1 calc R . .
H46B H 0.6709 0.5934 0.7449 0.170 Uiso 1 1 calc R . .
H46C H 0.6810 0.4896 0.7403 0.170 Uiso 1 1 calc R . .
C47 C 0.8195(7) 0.5715(7) 0.6883(4) 0.097(3) Uani 1 1 d . . .
H47A H 0.8644 0.5276 0.7068 0.146 Uiso 1 1 calc R . .
H47B H 0.8380 0.6298 0.7001 0.146 Uiso 1 1 calc R . .
H47C H 0.8453 0.5682 0.6605 0.146 Uiso 1 1 calc R . .
C48 C 1.005(2) 0.3624(18) 0.4376(8) 0.130(10) Uani 0.50 1 d P . .
H48A H 1.0036 0.3888 0.4098 0.195 Uiso 0.50 1 calc PR . .
H48B H 0.9330 0.3244 0.4374 0.195 Uiso 0.50 1 calc PR . .
H48C H 1.0810 0.3277 0.4446 0.195 Uiso 0.50 1 calc PR . .
C49 C 1.0029(8) 0.4320(7) 0.4693(3) 0.081(3) Uani 1 1 d . . .
C50 C 0.9695(8) 0.4163(6) 0.5091(4) 0.080(3) Uani 1 1 d . . .
H50 H 0.9483 0.3585 0.5161 0.096 Uiso 1 1 calc R . .
C51 C 0.9663(8) 0.4820(8) 0.5387(3) 0.087(3) Uani 1 1 d . . .
H51 H 0.9424 0.4678 0.5650 0.104 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.116(3) . ?
Yb1 O2 2.132(3) . ?
Yb1 N3 2.293(4) . ?
Yb1 N4 2.321(4) . ?
Yb1 N1 2.495(4) . ?
Yb1 N2 2.554(4) . ?
Yb1 C35 2.748(5) . ?
O1 C1 1.337(6) . ?
O2 C7 1.338(6) . ?
N1 C15 1.477(7) . ?
N1 C14 1.493(6) . ?
N1 C13 1.498(6) . ?
N2 C18 1.478(7) . ?
N2 C17 1.481(7) . ?
N2 C16 1.486(7) . ?
N3 C35 1.337(7) . ?
N3 C36 1.465(8) . ?
N4 C35 1.335(7) . ?
N4 C37 1.474(7) . ?
N5 C35 1.424(7) . ?
N5 C43 1.468(9) . ?
N5 C42 1.473(7) . ?
C1 C6 1.412(7) . ?
C1 C2 1.414(7) . ?
C2 C3 1.398(7) . ?
C2 C19 1.535(7) . ?
C3 C4 1.393(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.400(7) . ?
C4 C23 1.536(7) . ?
C5 C6 1.381(7) . ?
C5 H5 0.9400 . ?
C6 C13 1.484(7) . ?
C7 C12 1.408(7) . ?
C7 C8 1.435(7) . ?
C8 C9 1.402(7) . ?
C8 C27 1.524(7) . ?
C9 C10 1.394(7) . ?
C9 H9 0.9400 . ?
C10 C11 1.388(7) . ?
C10 C31 1.529(10) . ?
C11 C12 1.386(7) . ?
C11 H11 0.9400 . ?
C12 C14 1.495(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.515(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C22 1.529(9) . ?
C19 C21 1.532(9) . ?
C19 C20 1.541(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 C25 1.524(9) . ?
C23 C26 1.530(8) . ?
C23 C24 1.536(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C29 1.520(9) . ?
C27 C28 1.535(8) . ?
C27 C30 1.544(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.401(13) . ?
C31 C34 1.445(13) . ?
C31 C33 1.658(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C36 C38 1.488(9) . ?
C36 C39 1.499(11) . ?
C36 H36 0.9900 . ?
C37 C41 1.523(9) . ?
C37 C40 1.526(8) . ?
C37 H37 0.9900 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 C45 1.511(10) . ?
C42 C44 1.513(10) . ?
C42 H42 0.9900 . ?
C43 C47 1.479(10) . ?
C43 C46 1.503(11) . ?
C43 H43 0.9900 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C49 1.46(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 C51 1.378(13) 3_766 ?
C49 C50 1.395(13) . ?
C50 C51 1.374(13) . ?
C50 H50 0.9400 . ?
C51 C49 1.378(13) 3_766 ?
C51 H51 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O2 157.03(14) . . ?
O1 Yb1 N3 91.28(15) . . ?
O2 Yb1 N3 97.06(15) . . ?
O1 Yb1 N4 101.87(15) . . ?
O2 Yb1 N4 100.70(15) . . ?
N3 Yb1 N4 57.99(15) . . ?
O1 Yb1 N1 78.63(14) . . ?
O2 Yb1 N1 78.85(13) . . ?
N3 Yb1 N1 122.73(15) . . ?
N4 Yb1 N1 179.16(15) . . ?
O1 Yb1 N2 90.38(15) . . ?
O2 Yb1 N2 86.90(15) . . ?
N3 Yb1 N2 165.39(15) . . ?
N4 Yb1 N2 107.49(15) . . ?
N1 Yb1 N2 71.80(14) . . ?
O1 Yb1 C35 97.66(14) . . ?
O2 Yb1 C35 99.99(14) . . ?
N3 Yb1 C35 29.00(16) . . ?
N4 Yb1 C35 28.99(15) . . ?
N1 Yb1 C35 151.72(15) . . ?
N2 Yb1 C35 136.47(16) . . ?
C1 O1 Yb1 141.3(3) . . ?
C7 O2 Yb1 142.6(3) . . ?
C15 N1 C14 112.1(4) . . ?
C15 N1 C13 110.2(4) . . ?
C14 N1 C13 105.8(4) . . ?
C15 N1 Yb1 112.8(3) . . ?
C14 N1 Yb1 106.4(3) . . ?
C13 N1 Yb1 109.2(3) . . ?
C18 N2 C17 107.9(5) . . ?
C18 N2 C16 106.7(5) . . ?
C17 N2 C16 110.6(5) . . ?
C18 N2 Yb1 114.2(3) . . ?
C17 N2 Yb1 112.6(3) . . ?
C16 N2 Yb1 104.7(3) . . ?
C35 N3 C36 123.6(5) . . ?
C35 N3 Yb1 94.7(3) . . ?
C36 N3 Yb1 141.1(5) . . ?
C35 N4 C37 121.4(4) . . ?
C35 N4 Yb1 93.6(3) . . ?
C37 N4 Yb1 144.5(3) . . ?
C35 N5 C43 118.8(5) . . ?
C35 N5 C42 120.4(5) . . ?
C43 N5 C42 118.8(5) . . ?
O1 C1 C6 118.0(4) . . ?
O1 C1 C2 122.7(5) . . ?
C6 C1 C2 119.3(5) . . ?
C3 C2 C1 117.1(5) . . ?
C3 C2 C19 121.6(5) . . ?
C1 C2 C19 121.3(5) . . ?
C4 C3 C2 124.6(5) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 116.2(5) . . ?
C3 C4 C23 124.1(5) . . ?
C5 C4 C23 119.7(5) . . ?
C6 C5 C4 122.0(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 C13 120.5(5) . . ?
C1 C6 C13 119.0(5) . . ?
O2 C7 C12 118.6(5) . . ?
O2 C7 C8 123.1(4) . . ?
C12 C7 C8 118.3(5) . . ?
C9 C8 C7 117.3(5) . . ?
C9 C8 C27 120.9(5) . . ?
C7 C8 C27 121.8(5) . . ?
C10 C9 C8 124.7(5) . . ?
C10 C9 H9 117.7 . . ?
C8 C9 H9 117.7 . . ?
C11 C10 C9 116.2(5) . . ?
C11 C10 C31 121.0(6) . . ?
C9 C10 C31 122.7(6) . . ?
C12 C11 C10 122.4(5) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C7 121.0(5) . . ?
C11 C12 C14 119.4(4) . . ?
C7 C12 C14 119.3(5) . . ?
C6 C13 N1 117.0(4) . . ?
C6 C13 H13A 108.1 . . ?
N1 C13 H13A 108.1 . . ?
C6 C13 H13B 108.1 . . ?
N1 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
N1 C14 C12 118.4(4) . . ?
N1 C14 H14A 107.7 . . ?
C12 C14 H14A 107.7 . . ?
N1 C14 H14B 107.7 . . ?
C12 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
N1 C15 C16 113.3(4) . . ?
N1 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N2 C16 C15 113.3(5) . . ?
N2 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
N2 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 109.6(5) . . ?
C22 C19 C2 109.3(5) . . ?
C21 C19 C2 110.6(5) . . ?
C22 C19 C20 107.7(6) . . ?
C21 C19 C20 107.2(6) . . ?
C2 C19 C20 112.3(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C26 108.7(6) . . ?
C25 C23 C24 107.7(6) . . ?
C26 C23 C24 108.5(5) . . ?
C25 C23 C4 109.5(5) . . ?
C26 C23 C4 112.2(5) . . ?
C24 C23 C4 110.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C8 110.3(5) . . ?
C29 C27 C28 109.6(5) . . ?
C8 C27 C28 110.3(5) . . ?
C29 C27 C30 107.3(5) . . ?
C8 C27 C30 112.4(5) . . ?
C28 C27 C30 106.7(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 126.4(10) . . ?
C32 C31 C10 115.5(8) . . ?
C34 C31 C10 112.6(8) . . ?
C32 C31 C33 95.6(9) . . ?
C34 C31 C33 93.2(8) . . ?
C10 C31 C33 105.6(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 N3 113.7(5) . . ?
N4 C35 N5 122.8(5) . . ?
N3 C35 N5 123.5(5) . . ?
N4 C35 Yb1 57.4(3) . . ?
N3 C35 Yb1 56.3(3) . . ?
N5 C35 Yb1 178.6(4) . . ?
N3 C36 C38 109.7(6) . . ?
N3 C36 C39 111.0(7) . . ?
C38 C36 C39 110.2(8) . . ?
N3 C36 H36 108.6 . . ?
C38 C36 H36 108.6 . . ?
C39 C36 H36 108.6 . . ?
N4 C37 C41 110.0(5) . . ?
N4 C37 C40 110.3(5) . . ?
C41 C37 C40 109.9(5) . . ?
N4 C37 H37 108.9 . . ?
C41 C37 H37 108.9 . . ?
C40 C37 H37 108.9 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C45 113.6(6) . . ?
N5 C42 C44 113.4(5) . . ?
C45 C42 C44 109.6(7) . . ?
N5 C42 H42 106.6 . . ?
C45 C42 H42 106.6 . . ?
C44 C42 H42 106.6 . . ?
N5 C43 C47 112.9(7) . . ?
N5 C43 C46 113.4(6) . . ?
C47 C43 C46 111.3(8) . . ?
N5 C43 H43 106.2 . . ?
C47 C43 H43 106.2 . . ?
C46 C43 H43 106.2 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C50 115.6(9) 3_766 . ?
C51 C49 C48 121.7(16) 3_766 . ?
C50 C49 C48 122.7(16) . . ?
C51 C50 C49 122.6(9) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C50 C51 C49 121.8(9) . 3_766 ?
C50 C51 H51 119.1 . . ?
C49 C51 H51 119.1 3_766 . ?

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
O2 Yb1 O1 C1 -31.6(8) . . . . ?
N3 Yb1 O1 C1 -143.2(5) . . . . ?
N4 Yb1 O1 C1 159.3(5) . . . . ?
N1 Yb1 O1 C1 -20.0(5) . . . . ?
N2 Yb1 O1 C1 51.3(5) . . . . ?
C35 Yb1 O1 C1 -171.6(5) . . . . ?
O1 Yb1 O2 C7 16.2(8) . . . . ?
N3 Yb1 O2 C7 126.7(6) . . . . ?
N4 Yb1 O2 C7 -174.6(5) . . . . ?
N1 Yb1 O2 C7 4.7(5) . . . . ?
N2 Yb1 O2 C7 -67.4(6) . . . . ?
C35 Yb1 O2 C7 155.9(5) . . . . ?
O1 Yb1 N1 C15 96.0(3) . . . . ?
O2 Yb1 N1 C15 -88.6(3) . . . . ?
N3 Yb1 N1 C15 -179.9(3) . . . . ?
N4 Yb1 N1 C15 -31(11) . . . . ?
N2 Yb1 N1 C15 1.8(3) . . . . ?
C35 Yb1 N1 C15 -179.0(3) . . . . ?
O1 Yb1 N1 C14 -140.7(3) . . . . ?
O2 Yb1 N1 C14 34.7(3) . . . . ?
N3 Yb1 N1 C14 -56.6(4) . . . . ?
N4 Yb1 N1 C14 92(11) . . . . ?
N2 Yb1 N1 C14 125.1(3) . . . . ?
C35 Yb1 N1 C14 -55.7(5) . . . . ?
O1 Yb1 N1 C13 -26.9(3) . . . . ?
O2 Yb1 N1 C13 148.5(3) . . . . ?
N3 Yb1 N1 C13 57.2(4) . . . . ?
N4 Yb1 N1 C13 -154(11) . . . . ?
N2 Yb1 N1 C13 -121.1(3) . . . . ?
C35 Yb1 N1 C13 58.1(5) . . . . ?
O1 Yb1 N2 C18 138.8(4) . . . . ?
O2 Yb1 N2 C18 -64.1(4) . . . . ?
N3 Yb1 N2 C18 42.2(8) . . . . ?
N4 Yb1 N2 C18 36.2(4) . . . . ?
N1 Yb1 N2 C18 -143.3(4) . . . . ?
C35 Yb1 N2 C18 37.2(5) . . . . ?
O1 Yb1 N2 C17 15.3(4) . . . . ?
O2 Yb1 N2 C17 172.4(4) . . . . ?
N3 Yb1 N2 C17 -81.3(7) . . . . ?
N4 Yb1 N2 C17 -87.3(4) . . . . ?
N1 Yb1 N2 C17 93.2(4) . . . . ?
C35 Yb1 N2 C17 -86.3(4) . . . . ?
O1 Yb1 N2 C16 -104.9(3) . . . . ?
O2 Yb1 N2 C16 52.3(3) . . . . ?
N3 Yb1 N2 C16 158.6(6) . . . . ?
N4 Yb1 N2 C16 152.5(3) . . . . ?
N1 Yb1 N2 C16 -27.0(3) . . . . ?
C35 Yb1 N2 C16 153.5(3) . . . . ?
O1 Yb1 N3 C35 -103.6(3) . . . . ?
O2 Yb1 N3 C35 97.9(3) . . . . ?
N4 Yb1 N3 C35 -0.4(3) . . . . ?
N1 Yb1 N3 C35 179.1(3) . . . . ?
N2 Yb1 N3 C35 -7.2(8) . . . . ?
O1 Yb1 N3 C36 66.8(7) . . . . ?
O2 Yb1 N3 C36 -91.8(7) . . . . ?
N4 Yb1 N3 C36 170.0(7) . . . . ?
N1 Yb1 N3 C36 -10.5(7) . . . . ?
N2 Yb1 N3 C36 163.2(7) . . . . ?
C35 Yb1 N3 C36 170.3(8) . . . . ?
O1 Yb1 N4 C35 84.4(3) . . . . ?
O2 Yb1 N4 C35 -91.3(3) . . . . ?
N3 Yb1 N4 C35 0.4(3) . . . . ?
N1 Yb1 N4 C35 -149(11) . . . . ?
N2 Yb1 N4 C35 178.6(3) . . . . ?
O1 Yb1 N4 C37 -104.4(6) . . . . ?
O2 Yb1 N4 C37 80.0(6) . . . . ?
N3 Yb1 N4 C37 171.6(7) . . . . ?
N1 Yb1 N4 C37 23(11) . . . . ?
N2 Yb1 N4 C37 -10.2(7) . . . . ?
C35 Yb1 N4 C37 171.3(8) . . . . ?
Yb1 O1 C1 C6 32.2(8) . . . . ?
Yb1 O1 C1 C2 -147.9(4) . . . . ?
O1 C1 C2 C3 173.1(5) . . . . ?
C6 C1 C2 C3 -7.1(8) . . . . ?
O1 C1 C2 C19 -8.4(8) . . . . ?
C6 C1 C2 C19 171.4(5) . . . . ?
C1 C2 C3 C4 3.5(9) . . . . ?
C19 C2 C3 C4 -175.0(5) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C2 C3 C4 C23 179.4(5) . . . . ?
C3 C4 C5 C6 -2.4(8) . . . . ?
C23 C4 C5 C6 179.4(5) . . . . ?
C4 C5 C6 C1 -1.3(8) . . . . ?
C4 C5 C6 C13 174.3(5) . . . . ?
O1 C1 C6 C5 -174.0(5) . . . . ?
C2 C1 C6 C5 6.2(8) . . . . ?
O1 C1 C6 C13 10.3(7) . . . . ?
C2 C1 C6 C13 -169.5(5) . . . . ?
Yb1 O2 C7 C12 -20.0(8) . . . . ?
Yb1 O2 C7 C8 160.3(4) . . . . ?
O2 C7 C8 C9 -176.6(5) . . . . ?
C12 C7 C8 C9 3.7(8) . . . . ?
O2 C7 C8 C27 3.5(8) . . . . ?
C12 C7 C8 C27 -176.2(5) . . . . ?
C7 C8 C9 C10 -1.8(8) . . . . ?
C27 C8 C9 C10 178.1(5) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C8 C9 C10 C31 -178.5(8) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C31 C10 C11 C12 179.1(7) . . . . ?
C10 C11 C12 C7 0.7(8) . . . . ?
C10 C11 C12 C14 -174.1(5) . . . . ?
O2 C7 C12 C11 177.0(5) . . . . ?
C8 C7 C12 C11 -3.3(8) . . . . ?
O2 C7 C12 C14 -8.2(7) . . . . ?
C8 C7 C12 C14 171.6(5) . . . . ?
C5 C6 C13 N1 120.5(5) . . . . ?
C1 C6 C13 N1 -63.8(7) . . . . ?
C15 N1 C13 C6 -57.0(6) . . . . ?
C14 N1 C13 C6 -178.4(5) . . . . ?
Yb1 N1 C13 C6 67.4(5) . . . . ?
C15 N1 C14 C12 52.4(6) . . . . ?
C13 N1 C14 C12 172.6(5) . . . . ?
Yb1 N1 C14 C12 -71.4(5) . . . . ?
C11 C12 C14 N1 -124.3(5) . . . . ?
C7 C12 C14 N1 60.8(7) . . . . ?
C14 N1 C15 C16 -95.5(5) . . . . ?
C13 N1 C15 C16 146.9(4) . . . . ?
Yb1 N1 C15 C16 24.6(5) . . . . ?
C18 N2 C16 C15 173.2(5) . . . . ?
C17 N2 C16 C15 -69.7(6) . . . . ?
Yb1 N2 C16 C15 51.8(5) . . . . ?
N1 C15 C16 N2 -54.4(6) . . . . ?
C3 C2 C19 C22 122.4(6) . . . . ?
C1 C2 C19 C22 -56.0(7) . . . . ?
C3 C2 C19 C21 -116.8(6) . . . . ?
C1 C2 C19 C21 64.8(7) . . . . ?
C3 C2 C19 C20 2.9(9) . . . . ?
C1 C2 C19 C20 -175.5(6) . . . . ?
C3 C4 C23 C25 121.8(7) . . . . ?
C5 C4 C23 C25 -60.1(7) . . . . ?
C3 C4 C23 C26 1.0(8) . . . . ?
C5 C4 C23 C26 179.1(6) . . . . ?
C3 C4 C23 C24 -120.0(6) . . . . ?
C5 C4 C23 C24 58.1(7) . . . . ?
C9 C8 C27 C29 -122.1(6) . . . . ?
C7 C8 C27 C29 57.8(7) . . . . ?
C9 C8 C27 C28 116.7(6) . . . . ?
C7 C8 C27 C28 -63.4(7) . . . . ?
C9 C8 C27 C30 -2.3(8) . . . . ?
C7 C8 C27 C30 177.6(5) . . . . ?
C11 C10 C31 C32 27.6(15) . . . . ?
C9 C10 C31 C32 -154.8(10) . . . . ?
C11 C10 C31 C34 -127.9(9) . . . . ?
C9 C10 C31 C34 49.8(14) . . . . ?
C11 C10 C31 C33 131.8(7) . . . . ?
C9 C10 C31 C33 -50.5(10) . . . . ?
C37 N4 C35 N3 -174.7(5) . . . . ?
Yb1 N4 C35 N3 -0.6(5) . . . . ?
C37 N4 C35 N5 4.2(8) . . . . ?
Yb1 N4 C35 N5 178.3(4) . . . . ?
C37 N4 C35 Yb1 -174.1(6) . . . . ?
C36 N3 C35 N4 -172.2(6) . . . . ?
Yb1 N3 C35 N4 0.6(5) . . . . ?
C36 N3 C35 N5 9.0(9) . . . . ?
Yb1 N3 C35 N5 -178.3(4) . . . . ?
C36 N3 C35 Yb1 -172.7(6) . . . . ?
C43 N5 C35 N4 -110.9(7) . . . . ?
C42 N5 C35 N4 85.3(7) . . . . ?
C43 N5 C35 N3 67.9(8) . . . . ?
C42 N5 C35 N3 -96.0(7) . . . . ?
C43 N5 C35 Yb1 -12(18) . . . . ?
C42 N5 C35 Yb1 -176(100) . . . . ?
O1 Yb1 C35 N4 -100.7(3) . . . . ?
O2 Yb1 C35 N4 94.1(3) . . . . ?
N3 Yb1 C35 N4 -179.4(5) . . . . ?
N1 Yb1 C35 N4 179.1(3) . . . . ?
N2 Yb1 C35 N4 -2.0(4) . . . . ?
O1 Yb1 C35 N3 78.7(3) . . . . ?
O2 Yb1 C35 N3 -86.5(3) . . . . ?
N4 Yb1 C35 N3 179.4(5) . . . . ?
N1 Yb1 C35 N3 -1.5(5) . . . . ?
N2 Yb1 C35 N3 177.4(3) . . . . ?
O1 Yb1 C35 N5 160(17) . . . . ?
O2 Yb1 C35 N5 -5(17) . . . . ?
N3 Yb1 C35 N5 81(17) . . . . ?
N4 Yb1 C35 N5 -100(17) . . . . ?
N1 Yb1 C35 N5 80(17) . . . . ?
N2 Yb1 C35 N5 -102(17) . . . . ?
C35 N3 C36 C38 -129.7(7) . . . . ?
Yb1 N3 C36 C38 61.9(10) . . . . ?
C35 N3 C36 C39 108.3(8) . . . . ?
Yb1 N3 C36 C39 -60.2(9) . . . . ?
C35 N4 C37 C41 -132.6(6) . . . . ?
Yb1 N4 C37 C41 57.6(8) . . . . ?
C35 N4 C37 C40 106.0(6) . . . . ?
Yb1 N4 C37 C40 -63.8(8) . . . . ?
C35 N5 C42 C45 111.5(8) . . . . ?
C43 N5 C42 C45 -52.3(9) . . . . ?
C35 N5 C42 C44 -14.5(9) . . . . ?
C43 N5 C42 C44 -178.4(6) . . . . ?
C35 N5 C43 C47 149.4(7) . . . . ?
C42 N5 C43 C47 -46.5(10) . . . . ?
C35 N5 C43 C46 21.7(10) . . . . ?
C42 N5 C43 C46 -174.2(8) . . . . ?
C51 C49 C50 C51 0.5(15) 3_766 . . . ?
C48 C49 C50 C51 -179.5(12) . . . . ?
C49 C50 C51 C49 -0.5(15) . . . 3_766 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.544
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1047908'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H78 N5 O2 Yb'
_chemical_formula_sum            'C46 H78 N5 O2 Yb'
_chemical_formula_weight         906.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2280(7)
_cell_length_b                   11.8377(7)
_cell_length_c                   20.1349(18)
_cell_angle_alpha                86.230(7)
_cell_angle_beta                 82.991(7)
_cell_angle_gamma                64.118(4)
_cell_volume                     2389.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    11481
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             950
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5024
_exptl_absorpt_correction_T_max  0.6910
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22816
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10772
_reflns_number_gt                9609
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructur
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10772
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.586182(18) 0.254470(18) 0.781171(9) 0.02868(7) Uani 1 1 d . . .
O2 O 0.4896(3) 0.4477(3) 0.75883(15) 0.0358(8) Uani 1 1 d . . .
O1 O 0.6814(3) 0.0627(3) 0.75986(14) 0.0343(7) Uani 1 1 d . . .
N1 N 0.5177(3) 0.2538(3) 0.66698(17) 0.0274(8) Uani 1 1 d . . .
N3 N 0.7791(4) 0.2618(4) 0.79991(18) 0.0343(9) Uani 1 1 d . . .
N2 N 0.3657(4) 0.2371(4) 0.79699(18) 0.0373(10) Uani 1 1 d . . .
N4 N 0.6437(4) 0.2504(4) 0.88933(18) 0.0363(10) Uani 1 1 d . . .
N5 N 0.8411(4) 0.2675(4) 0.91031(18) 0.0334(9) Uani 1 1 d . . .
C1 C 0.4132(4) 0.5322(4) 0.7171(2) 0.0283(10) Uani 1 1 d . . .
C2 C 0.3362(4) 0.6592(4) 0.7347(2) 0.0298(10) Uani 1 1 d . . .
C3 C 0.2557(4) 0.7401(5) 0.6888(2) 0.0339(11) Uani 1 1 d . . .
H3 H 0.2035 0.8243 0.7009 0.041 Uiso 1 1 calc R . .
C4 C 0.2477(4) 0.7035(5) 0.6252(2) 0.0315(10) Uani 1 1 d . . .
C5 C 0.3273(4) 0.5796(4) 0.6086(2) 0.0311(10) Uani 1 1 d . . .
H5 H 0.3255 0.5519 0.5662 0.037 Uiso 1 1 calc R . .
C6 C 0.4104(4) 0.4944(4) 0.6530(2) 0.0304(10) Uani 1 1 d . . .
C7 C 0.6924(4) -0.0242(4) 0.7178(2) 0.0305(10) Uani 1 1 d . . .
C8 C 0.7431(4) -0.1529(4) 0.7350(2) 0.0299(10) Uani 1 1 d . . .
C9 C 0.7437(4) -0.2351(4) 0.6885(2) 0.0313(10) Uani 1 1 d . . .
H9 H 0.7742 -0.3205 0.7006 0.038 Uiso 1 1 calc R . .
C10 C 0.7010(4) -0.1972(5) 0.6246(2) 0.0331(11) Uani 1 1 d . . .
C11 C 0.6566(4) -0.0728(4) 0.6085(2) 0.0339(11) Uani 1 1 d . . .
H11 H 0.6277 -0.0450 0.5660 0.041 Uiso 1 1 calc R . .
C12 C 0.6525(4) 0.0148(4) 0.6530(2) 0.0301(10) Uani 1 1 d . . .
C13 C 0.5127(5) 0.3672(4) 0.6280(2) 0.0333(11) Uani 1 1 d . . .
H13A H 0.4971 0.3589 0.5821 0.040 Uiso 1 1 calc R . .
H13B H 0.6007 0.3665 0.6259 0.040 Uiso 1 1 calc R . .
C14 C 0.6252(5) 0.1457(4) 0.6293(2) 0.0347(11) Uani 1 1 d . . .
H14A H 0.7081 0.1547 0.6286 0.042 Uiso 1 1 calc R . .
H14B H 0.6041 0.1538 0.5829 0.042 Uiso 1 1 calc R . .
C15 C 0.3882(5) 0.2470(5) 0.6716(2) 0.0381(12) Uani 1 1 d . . .
H15A H 0.3866 0.2025 0.6326 0.046 Uiso 1 1 calc R . .
H15B H 0.3167 0.3324 0.6701 0.046 Uiso 1 1 calc R . .
C16 C 0.3617(5) 0.1815(5) 0.7341(3) 0.0480(14) Uani 1 1 d . . .
H16A H 0.2738 0.1826 0.7344 0.058 Uiso 1 1 calc R . .
H16B H 0.4278 0.0935 0.7330 0.058 Uiso 1 1 calc R . .
C17 C 0.2492(5) 0.3590(6) 0.8087(3) 0.0601(17) Uani 1 1 d . . .
H17A H 0.1688 0.3499 0.8042 0.090 Uiso 1 1 calc R . .
H17B H 0.2568 0.4202 0.7761 0.090 Uiso 1 1 calc R . .
H17C H 0.2453 0.3870 0.8534 0.090 Uiso 1 1 calc R . .
C18 C 0.3595(6) 0.1493(6) 0.8509(3) 0.0622(17) Uani 1 1 d . . .
H18A H 0.3540 0.1850 0.8939 0.093 Uiso 1 1 calc R . .
H18B H 0.4390 0.0705 0.8456 0.093 Uiso 1 1 calc R . .
H18C H 0.2816 0.1345 0.8489 0.093 Uiso 1 1 calc R . .
C19 C 0.3465(5) 0.7063(5) 0.8025(2) 0.0357(11) Uani 1 1 d . . .
C20 C 0.2633(6) 0.8493(5) 0.8109(3) 0.0547(15) Uani 1 1 d . . .
H20A H 0.1699 0.8702 0.8098 0.082 Uiso 1 1 calc R . .
H20B H 0.2917 0.8934 0.7748 0.082 Uiso 1 1 calc R . .
H20C H 0.2761 0.8741 0.8535 0.082 Uiso 1 1 calc R . .
C21 C 0.4936(5) 0.6774(5) 0.8082(3) 0.0489(14) Uani 1 1 d . . .
H21A H 0.4999 0.7092 0.8502 0.073 Uiso 1 1 calc R . .
H21B H 0.5251 0.7176 0.7713 0.073 Uiso 1 1 calc R . .
H21C H 0.5478 0.5874 0.8068 0.073 Uiso 1 1 calc R . .
C22 C 0.2983(5) 0.6412(5) 0.8599(2) 0.0442(13) Uani 1 1 d . . .
H22A H 0.2079 0.6554 0.8552 0.066 Uiso 1 1 calc R . .
H22B H 0.3007 0.6748 0.9021 0.066 Uiso 1 1 calc R . .
H22C H 0.3558 0.5517 0.8590 0.066 Uiso 1 1 calc R . .
C23 C 0.1579(5) 0.8010(5) 0.5775(2) 0.0378(12) Uani 1 1 d . . .
C24 C 0.2054(6) 0.9040(5) 0.5617(3) 0.0585(16) Uani 1 1 d . . .
H24A H 0.2967 0.8669 0.5412 0.088 Uiso 1 1 calc R . .
H24B H 0.2005 0.9450 0.6028 0.088 Uiso 1 1 calc R . .
H24C H 0.1492 0.9653 0.5311 0.088 Uiso 1 1 calc R . .
C25 C 0.1602(5) 0.7436(5) 0.5113(2) 0.0513(15) Uani 1 1 d . . .
H25A H 0.0986 0.8073 0.4837 0.077 Uiso 1 1 calc R . .
H25B H 0.1341 0.6755 0.5201 0.077 Uiso 1 1 calc R . .
H25C H 0.2493 0.7114 0.4882 0.077 Uiso 1 1 calc R . .
C26 C 0.0131(5) 0.8620(6) 0.6108(2) 0.0549(16) Uani 1 1 d . . .
H26A H 0.0101 0.9016 0.6520 0.082 Uiso 1 1 calc R . .
H26B H -0.0188 0.7980 0.6206 0.082 Uiso 1 1 calc R . .
H26C H -0.0429 0.9248 0.5807 0.082 Uiso 1 1 calc R . .
C27 C 0.8023(5) -0.2006(5) 0.8021(2) 0.0357(11) Uani 1 1 d . . .
C28 C 0.9151(5) -0.1623(5) 0.8074(2) 0.0452(13) Uani 1 1 d . . .
H28A H 0.9873 -0.2038 0.7728 0.068 Uiso 1 1 calc R . .
H28B H 0.9475 -0.1869 0.8510 0.068 Uiso 1 1 calc R . .
H28C H 0.8819 -0.0720 0.8016 0.068 Uiso 1 1 calc R . .
C29 C 0.6953(5) -0.1449(5) 0.8618(2) 0.0447(13) Uani 1 1 d . . .
H29A H 0.6636 -0.0544 0.8617 0.067 Uiso 1 1 calc R . .
H29B H 0.7335 -0.1802 0.9033 0.067 Uiso 1 1 calc R . .
H29C H 0.6215 -0.1651 0.8579 0.067 Uiso 1 1 calc R . .
C30 C 0.8602(6) -0.3439(5) 0.8095(3) 0.0547(16) Uani 1 1 d . . .
H30A H 0.7892 -0.3701 0.8109 0.082 Uiso 1 1 calc R . .
H30B H 0.9027 -0.3701 0.8505 0.082 Uiso 1 1 calc R . .
H30C H 0.9253 -0.3823 0.7716 0.082 Uiso 1 1 calc R . .
C31 C 0.7076(5) -0.2945(5) 0.5759(2) 0.0396(12) Uani 1 1 d . . .
C32 C 0.6641(9) -0.2390(7) 0.5096(3) 0.118(4) Uani 1 1 d . . .
H32A H 0.5727 -0.1756 0.5155 0.177 Uiso 1 1 calc R . .
H32B H 0.6706 -0.3044 0.4808 0.177 Uiso 1 1 calc R . .
H32C H 0.7208 -0.2007 0.4893 0.177 Uiso 1 1 calc R . .
C33 C 0.8532(6) -0.3973(7) 0.5638(4) 0.090(2) Uani 1 1 d . . .
H33A H 0.8547 -0.4660 0.5394 0.135 Uiso 1 1 calc R . .
H33B H 0.8879 -0.4284 0.6065 0.135 Uiso 1 1 calc R . .
H33C H 0.9077 -0.3618 0.5380 0.135 Uiso 1 1 calc R . .
C34 C 0.6250(7) -0.3617(7) 0.6064(3) 0.084(2) Uani 1 1 d . . .
H34A H 0.5313 -0.3039 0.6089 0.125 Uiso 1 1 calc R . .
H34B H 0.6491 -0.3918 0.6510 0.125 Uiso 1 1 calc R . .
H34C H 0.6419 -0.4322 0.5787 0.125 Uiso 1 1 calc R . .
C35 C 0.7549(4) 0.2598(4) 0.8658(2) 0.0311(10) Uani 1 1 d . . .
C36 C 0.9030(5) 0.2579(5) 0.7645(2) 0.0412(12) Uani 1 1 d . . .
H36 H 0.9565 0.2686 0.7971 0.049 Uiso 1 1 calc R . .
C37 C 0.6016(5) 0.2537(5) 0.9610(2) 0.0407(12) Uani 1 1 d . . .
H37 H 0.6612 0.2746 0.9850 0.049 Uiso 1 1 calc R . .
C38 C 0.8701(6) 0.3626(6) 0.7142(3) 0.078(2) Uani 1 1 d . . .
H38A H 0.8210 0.3505 0.6810 0.117 Uiso 1 1 calc R . .
H38B H 0.9516 0.3634 0.6924 0.117 Uiso 1 1 calc R . .
H38C H 0.8161 0.4419 0.7364 0.117 Uiso 1 1 calc R . .
C39 C 0.9817(6) 0.1347(6) 0.7303(4) 0.099(3) Uani 1 1 d . . .
H39A H 1.0082 0.0675 0.7635 0.149 Uiso 1 1 calc R . .
H39B H 1.0605 0.1354 0.7047 0.149 Uiso 1 1 calc R . .
H39C H 0.9276 0.1214 0.7004 0.149 Uiso 1 1 calc R . .
C40 C 0.4611(6) 0.3524(6) 0.9758(3) 0.0626(18) Uani 1 1 d . . .
H40A H 0.4562 0.4340 0.9615 0.094 Uiso 1 1 calc R . .
H40B H 0.4344 0.3530 1.0235 0.094 Uiso 1 1 calc R . .
H40C H 0.4020 0.3337 0.9518 0.094 Uiso 1 1 calc R . .
C41 C 0.6100(6) 0.1265(6) 0.9863(3) 0.0624(17) Uani 1 1 d . . .
H41A H 0.5510 0.1057 0.9636 0.094 Uiso 1 1 calc R . .
H41B H 0.5838 0.1301 1.0341 0.094 Uiso 1 1 calc R . .
H41C H 0.7007 0.0628 0.9772 0.094 Uiso 1 1 calc R . .
C42 C 0.8436(7) 0.3873(6) 0.9144(3) 0.079(2) Uani 1 1 d . . .
H42A H 0.8904 0.4016 0.8727 0.094 Uiso 1 1 calc R . .
H42B H 0.7517 0.4525 0.9168 0.094 Uiso 1 1 calc R . .
C43 C 0.9039(8) 0.4033(7) 0.9687(3) 0.095(3) Uani 1 1 d . . .
H43A H 0.8357 0.4336 1.0069 0.114 Uiso 1 1 calc R . .
H43B H 0.9329 0.4696 0.9562 0.114 Uiso 1 1 calc R . .
C44 C 1.0196(6) 0.2915(6) 0.9913(3) 0.0618(18) Uani 1 1 d . . .
H44A H 1.1010 0.2878 0.9654 0.074 Uiso 1 1 calc R . .
H44B H 1.0261 0.3018 1.0384 0.074 Uiso 1 1 calc R . .
C45 C 1.0128(8) 0.1704(7) 0.9842(4) 0.0958(19) Uani 1 1 d . . .
H45A H 1.1040 0.1037 0.9799 0.115 Uiso 1 1 calc R . .
H45B H 0.9674 0.1539 1.0258 0.115 Uiso 1 1 calc R . .
C46 C 0.9491(7) 0.1605(7) 0.9308(4) 0.0958(19) Uani 1 1 d . . .
H46A H 1.0161 0.1303 0.8921 0.115 Uiso 1 1 calc R . .
H46B H 0.9182 0.0954 0.9427 0.115 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.092(3) . ?
Yb1 O2 2.105(3) . ?
Yb1 N3 2.282(4) . ?
Yb1 N4 2.338(4) . ?
Yb1 N1 2.513(3) . ?
Yb1 N2 2.553(4) . ?
Yb1 C35 2.720(4) . ?
O2 C1 1.326(5) . ?
O1 C7 1.330(5) . ?
N1 C15 1.482(5) . ?
N1 C14 1.492(5) . ?
N1 C13 1.492(5) . ?
N3 C35 1.322(5) . ?
N3 C36 1.467(6) . ?
N2 C18 1.470(6) . ?
N2 C17 1.473(6) . ?
N2 C16 1.479(6) . ?
N4 C35 1.328(5) . ?
N4 C37 1.461(5) . ?
N5 C46 1.399(7) . ?
N5 C35 1.432(5) . ?
N5 C42 1.438(7) . ?
C1 C6 1.402(6) . ?
C1 C2 1.412(6) . ?
C2 C3 1.385(6) . ?
C2 C19 1.545(6) . ?
C3 C4 1.402(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.382(6) . ?
C4 C23 1.533(6) . ?
C5 C6 1.397(6) . ?
C5 H5 0.9400 . ?
C6 C13 1.512(6) . ?
C7 C8 1.409(6) . ?
C7 C12 1.415(6) . ?
C8 C9 1.391(6) . ?
C8 C27 1.543(6) . ?
C9 C10 1.405(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.363(6) . ?
C10 C31 1.532(6) . ?
C11 C12 1.396(6) . ?
C11 H11 0.9400 . ?
C12 C14 1.499(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.503(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C22 1.522(7) . ?
C19 C20 1.544(7) . ?
C19 C21 1.551(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 C25 1.527(6) . ?
C23 C24 1.532(7) . ?
C23 C26 1.545(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C30 1.533(7) . ?
C27 C28 1.537(6) . ?
C27 C29 1.544(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.489(7) . ?
C31 C34 1.520(8) . ?
C31 C33 1.555(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C36 C38 1.492(7) . ?
C36 C39 1.498(8) . ?
C36 H36 0.9900 . ?
C37 C40 1.505(7) . ?
C37 C41 1.523(7) . ?
C37 H37 0.9900 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 C43 1.419(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.487(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C45 1.485(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.399(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O2 155.80(11) . . ?
O1 Yb1 N3 93.25(13) . . ?
O2 Yb1 N3 93.73(13) . . ?
O1 Yb1 N4 100.26(13) . . ?
O2 Yb1 N4 103.12(13) . . ?
N3 Yb1 N4 58.19(13) . . ?
O1 Yb1 N1 78.77(11) . . ?
O2 Yb1 N1 78.14(11) . . ?
N3 Yb1 N1 124.23(12) . . ?
N4 Yb1 N1 177.34(12) . . ?
O1 Yb1 N2 88.19(13) . . ?
O2 Yb1 N2 91.67(13) . . ?
N3 Yb1 N2 163.33(12) . . ?
N4 Yb1 N2 105.20(12) . . ?
N1 Yb1 N2 72.34(12) . . ?
O1 Yb1 C35 98.38(12) . . ?
O2 Yb1 C35 98.94(12) . . ?
N3 Yb1 C35 28.98(12) . . ?
N4 Yb1 C35 29.22(12) . . ?
N1 Yb1 C35 153.22(13) . . ?
N2 Yb1 C35 134.42(13) . . ?
C1 O2 Yb1 144.4(3) . . ?
C7 O1 Yb1 144.6(3) . . ?
C15 N1 C14 111.4(4) . . ?
C15 N1 C13 111.2(3) . . ?
C14 N1 C13 104.6(3) . . ?
C15 N1 Yb1 111.2(3) . . ?
C14 N1 Yb1 108.3(2) . . ?
C13 N1 Yb1 109.8(2) . . ?
C35 N3 C36 124.0(4) . . ?
C35 N3 Yb1 94.2(3) . . ?
C36 N3 Yb1 141.5(3) . . ?
C18 N2 C17 108.6(4) . . ?
C18 N2 C16 106.1(4) . . ?
C17 N2 C16 110.7(4) . . ?
C18 N2 Yb1 113.4(3) . . ?
C17 N2 Yb1 113.2(3) . . ?
C16 N2 Yb1 104.5(3) . . ?
C35 N4 C37 121.6(4) . . ?
C35 N4 Yb1 91.6(3) . . ?
C37 N4 Yb1 146.5(3) . . ?
C46 N5 C35 121.6(4) . . ?
C46 N5 C42 118.1(5) . . ?
C35 N5 C42 116.8(4) . . ?
O2 C1 C6 118.8(4) . . ?
O2 C1 C2 122.3(4) . . ?
C6 C1 C2 118.9(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 C19 121.4(4) . . ?
C1 C2 C19 120.1(4) . . ?
C2 C3 C4 123.7(5) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C23 123.6(4) . . ?
C3 C4 C23 119.7(4) . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C13 119.3(4) . . ?
C1 C6 C13 119.6(4) . . ?
O1 C7 C8 122.8(4) . . ?
O1 C7 C12 118.2(4) . . ?
C8 C7 C12 118.9(4) . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 C27 121.5(4) . . ?
C7 C8 C27 120.3(4) . . ?
C8 C9 C10 123.5(4) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 117.1(4) . . ?
C11 C10 C31 122.7(4) . . ?
C9 C10 C31 120.1(4) . . ?
C10 C11 C12 122.3(4) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 C14 120.2(4) . . ?
C7 C12 C14 119.3(4) . . ?
N1 C13 C6 117.9(4) . . ?
N1 C13 H13A 107.8 . . ?
C6 C13 H13A 107.8 . . ?
N1 C13 H13B 107.8 . . ?
C6 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
N1 C14 C12 118.9(4) . . ?
N1 C14 H14A 107.6 . . ?
C12 C14 H14A 107.6 . . ?
N1 C14 H14B 107.6 . . ?
C12 C14 H14B 107.6 . . ?
H14A C14 H14B 107.0 . . ?
N1 C15 C16 113.2(4) . . ?
N1 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N1 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
N2 C16 C15 114.5(4) . . ?
N2 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
N2 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 107.6(4) . . ?
C22 C19 C2 110.3(4) . . ?
C20 C19 C2 113.0(4) . . ?
C22 C19 C21 109.2(4) . . ?
C20 C19 C21 107.3(4) . . ?
C2 C19 C21 109.3(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 107.9(4) . . ?
C25 C23 C4 112.2(4) . . ?
C24 C23 C4 109.4(4) . . ?
C25 C23 C26 108.9(4) . . ?
C24 C23 C26 108.5(5) . . ?
C4 C23 C26 109.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 107.7(4) . . ?
C30 C27 C8 112.4(4) . . ?
C28 C27 C8 109.8(4) . . ?
C30 C27 C29 107.2(4) . . ?
C28 C27 C29 108.7(4) . . ?
C8 C27 C29 111.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 110.0(5) . . ?
C32 C31 C10 112.9(5) . . ?
C34 C31 C10 110.3(4) . . ?
C32 C31 C33 107.6(5) . . ?
C34 C31 C33 106.1(5) . . ?
C10 C31 C33 109.6(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 N4 116.0(4) . . ?
N3 C35 N5 123.2(4) . . ?
N4 C35 N5 120.8(4) . . ?
N3 C35 Yb1 56.8(2) . . ?
N4 C35 Yb1 59.2(2) . . ?
N5 C35 Yb1 177.9(3) . . ?
N3 C36 C38 109.1(4) . . ?
N3 C36 C39 110.2(4) . . ?
C38 C36 C39 109.8(5) . . ?
N3 C36 H36 109.2 . . ?
C38 C36 H36 109.2 . . ?
C39 C36 H36 109.2 . . ?
N4 C37 C40 110.5(4) . . ?
N4 C37 C41 110.8(4) . . ?
C40 C37 C41 109.3(5) . . ?
N4 C37 H37 108.8 . . ?
C40 C37 H37 108.8 . . ?
C41 C37 H37 108.8 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N5 116.6(5) . . ?
C43 C42 H42A 108.1 . . ?
N5 C42 H42A 108.1 . . ?
C43 C42 H42B 108.1 . . ?
N5 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
C42 C43 C44 117.2(6) . . ?
C42 C43 H43A 108.0 . . ?
C44 C43 H43A 108.0 . . ?
C42 C43 H43B 108.0 . . ?
C44 C43 H43B 108.0 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 114.3(5) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C44 117.2(6) . . ?
C46 C45 H45A 108.0 . . ?
C44 C45 H45A 108.0 . . ?
C46 C45 H45B 108.0 . . ?
C44 C45 H45B 108.0 . . ?
H45A C45 H45B 107.2 . . ?
N5 C46 C45 118.6(6) . . ?
N5 C46 H46A 107.7 . . ?
C45 C46 H46A 107.7 . . ?
N5 C46 H46B 107.7 . . ?
C45 C46 H46B 107.7 . . ?
H46A C46 H46B 107.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Yb1 O2 C1 29.1(7) . . . . ?
N3 Yb1 O2 C1 135.6(5) . . . . ?
N4 Yb1 O2 C1 -166.2(5) . . . . ?
N1 Yb1 O2 C1 11.4(5) . . . . ?
N2 Yb1 O2 C1 -60.2(5) . . . . ?
C35 Yb1 O2 C1 164.3(5) . . . . ?
O2 Yb1 O1 C7 -27.3(7) . . . . ?
N3 Yb1 O1 C7 -133.8(5) . . . . ?
N4 Yb1 O1 C7 167.9(5) . . . . ?
N1 Yb1 O1 C7 -9.6(5) . . . . ?
N2 Yb1 O1 C7 62.8(5) . . . . ?
C35 Yb1 O1 C7 -162.5(5) . . . . ?
O1 Yb1 N1 C15 93.0(3) . . . . ?
O2 Yb1 N1 C15 -94.3(3) . . . . ?
N3 Yb1 N1 C15 179.3(3) . . . . ?
N4 Yb1 N1 C15 24(3) . . . . ?
N2 Yb1 N1 C15 1.3(3) . . . . ?
C35 Yb1 N1 C15 179.4(3) . . . . ?
O1 Yb1 N1 C14 -29.7(3) . . . . ?
O2 Yb1 N1 C14 142.9(3) . . . . ?
N3 Yb1 N1 C14 56.5(3) . . . . ?
N4 Yb1 N1 C14 -99(3) . . . . ?
N2 Yb1 N1 C14 -121.4(3) . . . . ?
C35 Yb1 N1 C14 56.6(4) . . . . ?
O1 Yb1 N1 C13 -143.5(3) . . . . ?
O2 Yb1 N1 C13 29.2(3) . . . . ?
N3 Yb1 N1 C13 -57.2(3) . . . . ?
N4 Yb1 N1 C13 148(3) . . . . ?
N2 Yb1 N1 C13 124.8(3) . . . . ?
C35 Yb1 N1 C13 -57.1(4) . . . . ?
O1 Yb1 N3 C35 -101.5(3) . . . . ?
O2 Yb1 N3 C35 101.7(3) . . . . ?
N4 Yb1 N3 C35 -1.4(3) . . . . ?
N1 Yb1 N3 C35 179.9(2) . . . . ?
N2 Yb1 N3 C35 -6.9(6) . . . . ?
O1 Yb1 N3 C36 72.5(5) . . . . ?
O2 Yb1 N3 C36 -84.4(5) . . . . ?
N4 Yb1 N3 C36 172.5(6) . . . . ?
N1 Yb1 N3 C36 -6.2(6) . . . . ?
N2 Yb1 N3 C36 167.0(5) . . . . ?
C35 Yb1 N3 C36 173.9(7) . . . . ?
O1 Yb1 N2 C18 60.8(4) . . . . ?
O2 Yb1 N2 C18 -143.4(4) . . . . ?
N3 Yb1 N2 C18 -34.5(7) . . . . ?
N4 Yb1 N2 C18 -39.3(4) . . . . ?
N1 Yb1 N2 C18 139.6(4) . . . . ?
C35 Yb1 N2 C18 -39.2(4) . . . . ?
O1 Yb1 N2 C17 -174.8(3) . . . . ?
O2 Yb1 N2 C17 -19.0(3) . . . . ?
N3 Yb1 N2 C17 89.9(6) . . . . ?
N4 Yb1 N2 C17 85.0(4) . . . . ?
N1 Yb1 N2 C17 -96.0(3) . . . . ?
C35 Yb1 N2 C17 85.2(4) . . . . ?
O1 Yb1 N2 C16 -54.3(3) . . . . ?
O2 Yb1 N2 C16 101.5(3) . . . . ?
N3 Yb1 N2 C16 -149.6(4) . . . . ?
N4 Yb1 N2 C16 -154.4(3) . . . . ?
N1 Yb1 N2 C16 24.5(3) . . . . ?
C35 Yb1 N2 C16 -154.3(3) . . . . ?
O1 Yb1 N4 C35 88.8(3) . . . . ?
O2 Yb1 N4 C35 -84.8(3) . . . . ?
N3 Yb1 N4 C35 1.4(3) . . . . ?
N1 Yb1 N4 C35 157(3) . . . . ?
N2 Yb1 N4 C35 179.7(3) . . . . ?
O1 Yb1 N4 C37 -99.6(6) . . . . ?
O2 Yb1 N4 C37 86.8(6) . . . . ?
N3 Yb1 N4 C37 173.0(7) . . . . ?
N1 Yb1 N4 C37 -31(3) . . . . ?
N2 Yb1 N4 C37 -8.6(6) . . . . ?
C35 Yb1 N4 C37 171.6(8) . . . . ?
Yb1 O2 C1 C6 -22.5(7) . . . . ?
Yb1 O2 C1 C2 158.5(4) . . . . ?
O2 C1 C2 C3 -177.9(4) . . . . ?
C6 C1 C2 C3 3.2(6) . . . . ?
O2 C1 C2 C19 4.4(7) . . . . ?
C6 C1 C2 C19 -174.6(4) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C19 C2 C3 C4 176.8(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C2 C3 C4 C23 -178.6(4) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C23 C4 C5 C6 178.3(4) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C4 C5 C6 C13 -169.2(4) . . . . ?
O2 C1 C6 C5 177.6(4) . . . . ?
C2 C1 C6 C5 -3.4(7) . . . . ?
O2 C1 C6 C13 -11.9(6) . . . . ?
C2 C1 C6 C13 167.2(4) . . . . ?
Yb1 O1 C7 C8 -159.8(4) . . . . ?
Yb1 O1 C7 C12 20.8(7) . . . . ?
O1 C7 C8 C9 176.6(4) . . . . ?
C12 C7 C8 C9 -4.0(6) . . . . ?
O1 C7 C8 C27 -6.3(7) . . . . ?
C12 C7 C8 C27 173.1(4) . . . . ?
C7 C8 C9 C10 2.5(7) . . . . ?
C27 C8 C9 C10 -174.6(4) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C8 C9 C10 C31 178.7(4) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C31 C10 C11 C12 -179.2(4) . . . . ?
C10 C11 C12 C7 -1.5(7) . . . . ?
C10 C11 C12 C14 169.6(4) . . . . ?
O1 C7 C12 C11 -177.0(4) . . . . ?
C8 C7 C12 C11 3.6(7) . . . . ?
O1 C7 C12 C14 11.9(6) . . . . ?
C8 C7 C12 C14 -167.5(4) . . . . ?
C15 N1 C13 C6 58.7(5) . . . . ?
C14 N1 C13 C6 179.0(4) . . . . ?
Yb1 N1 C13 C6 -64.9(4) . . . . ?
C5 C6 C13 N1 -129.6(4) . . . . ?
C1 C6 C13 N1 59.8(6) . . . . ?
C15 N1 C14 C12 -56.6(5) . . . . ?
C13 N1 C14 C12 -176.8(4) . . . . ?
Yb1 N1 C14 C12 66.1(4) . . . . ?
C11 C12 C14 N1 128.2(5) . . . . ?
C7 C12 C14 N1 -60.7(6) . . . . ?
C14 N1 C15 C16 92.9(5) . . . . ?
C13 N1 C15 C16 -150.8(4) . . . . ?
Yb1 N1 C15 C16 -28.0(5) . . . . ?
C18 N2 C16 C15 -171.0(4) . . . . ?
C17 N2 C16 C15 71.3(5) . . . . ?
Yb1 N2 C16 C15 -50.9(5) . . . . ?
N1 C15 C16 N2 56.8(6) . . . . ?
C3 C2 C19 C22 118.5(5) . . . . ?
C1 C2 C19 C22 -63.8(5) . . . . ?
C3 C2 C19 C20 -2.0(6) . . . . ?
C1 C2 C19 C20 175.7(4) . . . . ?
C3 C2 C19 C21 -121.4(5) . . . . ?
C1 C2 C19 C21 56.3(6) . . . . ?
C5 C4 C23 C25 3.6(7) . . . . ?
C3 C4 C23 C25 -179.0(4) . . . . ?
C5 C4 C23 C24 -116.1(5) . . . . ?
C3 C4 C23 C24 61.3(6) . . . . ?
C5 C4 C23 C26 124.8(5) . . . . ?
C3 C4 C23 C26 -57.8(6) . . . . ?
C9 C8 C27 C30 0.7(6) . . . . ?
C7 C8 C27 C30 -176.3(4) . . . . ?
C9 C8 C27 C28 120.5(5) . . . . ?
C7 C8 C27 C28 -56.5(6) . . . . ?
C9 C8 C27 C29 -119.3(5) . . . . ?
C7 C8 C27 C29 63.7(6) . . . . ?
C11 C10 C31 C32 1.5(8) . . . . ?
C9 C10 C31 C32 -177.5(5) . . . . ?
C11 C10 C31 C34 -122.0(5) . . . . ?
C9 C10 C31 C34 59.0(6) . . . . ?
C11 C10 C31 C33 121.5(6) . . . . ?
C9 C10 C31 C33 -57.5(6) . . . . ?
C36 N3 C35 N4 -173.1(4) . . . . ?
Yb1 N3 C35 N4 2.3(4) . . . . ?
C36 N3 C35 N5 7.1(7) . . . . ?
Yb1 N3 C35 N5 -177.5(4) . . . . ?
C36 N3 C35 Yb1 -175.4(5) . . . . ?
C37 N4 C35 N3 -176.8(4) . . . . ?
Yb1 N4 C35 N3 -2.3(4) . . . . ?
C37 N4 C35 N5 3.0(7) . . . . ?
Yb1 N4 C35 N5 177.5(4) . . . . ?
C37 N4 C35 Yb1 -174.6(5) . . . . ?
C46 N5 C35 N3 -86.8(7) . . . . ?
C42 N5 C35 N3 71.7(6) . . . . ?
C46 N5 C35 N4 93.4(7) . . . . ?
C42 N5 C35 N4 -108.0(6) . . . . ?
C46 N5 C35 Yb1 -176(100) . . . . ?
C42 N5 C35 Yb1 -18(9) . . . . ?
O1 Yb1 C35 N3 81.5(3) . . . . ?
O2 Yb1 C35 N3 -81.5(3) . . . . ?
N4 Yb1 C35 N3 177.6(4) . . . . ?
N1 Yb1 C35 N3 -0.1(4) . . . . ?
N2 Yb1 C35 N3 177.2(3) . . . . ?
O1 Yb1 C35 N4 -96.1(3) . . . . ?
O2 Yb1 C35 N4 100.9(3) . . . . ?
N3 Yb1 C35 N4 -177.6(4) . . . . ?
N1 Yb1 C35 N4 -177.7(3) . . . . ?
N2 Yb1 C35 N4 -0.3(4) . . . . ?
O1 Yb1 C35 N5 172(9) . . . . ?
O2 Yb1 C35 N5 9(9) . . . . ?
N3 Yb1 C35 N5 91(9) . . . . ?
N4 Yb1 C35 N5 -91(9) . . . . ?
N1 Yb1 C35 N5 91(9) . . . . ?
N2 Yb1 C35 N5 -92(9) . . . . ?
C35 N3 C36 C38 -129.0(5) . . . . ?
Yb1 N3 C36 C38 58.3(7) . . . . ?
C35 N3 C36 C39 110.3(6) . . . . ?
Yb1 N3 C36 C39 -62.4(7) . . . . ?
C35 N4 C37 C40 126.7(5) . . . . ?
Yb1 N4 C37 C40 -43.5(8) . . . . ?
C35 N4 C37 C41 -112.1(5) . . . . ?
Yb1 N4 C37 C41 77.7(7) . . . . ?
C46 N5 C42 C43 -34.7(10) . . . . ?
C35 N5 C42 C43 166.0(6) . . . . ?
N5 C42 C43 C44 34.4(10) . . . . ?
C42 C43 C44 C45 -33.0(10) . . . . ?
C43 C44 C45 C46 32.1(11) . . . . ?
C35 N5 C46 C45 -167.3(6) . . . . ?
C42 N5 C46 C45 34.5(10) . . . . ?
C44 C45 C46 N5 -33.5(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1047909'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H86 N5 O3 Si2 Y, (C7 H8)'
_chemical_formula_sum            'C55 H94 N5 O3 Si2 Y'
_chemical_formula_weight         1018.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   12.0592(16)
_cell_length_b                   16.234(2)
_cell_length_c                   30.021(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.787(4)
_cell_angle_gamma                90.00
_cell_volume                     5876.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    24364
_cell_measurement_theta_min      3.0253
_cell_measurement_theta_max      27.8108

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5197
_exptl_absorpt_correction_T_max  0.6728
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32030
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             13342
_reflns_number_gt                8780
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructur
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1732P)²+10.0614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13342
_refine_ls_number_parameters     581
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.1220
_refine_ls_wR_factor_ref         0.3494
_refine_ls_wR_factor_gt          0.3109
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.198
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.71269(5) 0.80418(4) 0.138340(19) 0.0392(2) Uani 1 1 d . . .
N1 N 0.6126(4) 0.7984(3) 0.06441(18) 0.0440(12) Uani 1 1 d . D .
N2 N 0.5153(5) 0.9237(4) 0.04887(19) 0.0517(14) Uani 1 1 d . D .
N3 N 0.8757(4) 0.7564(4) 0.1016(2) 0.0508(14) Uani 1 1 d . D .
N4 N 0.8670(4) 0.8903(3) 0.11886(18) 0.0441(12) Uani 1 1 d . D .
N5 N 1.0479(5) 0.8350(4) 0.0991(2) 0.0539(14) Uani 1 1 d . . .
O1 O 0.6245(4) 0.6889(3) 0.14230(16) 0.0511(11) Uani 1 1 d . D .
O2 O 0.6042(4) 0.8976(3) 0.16296(16) 0.0511(11) Uani 1 1 d . D .
O3 O 0.7962(4) 0.7744(3) 0.20945(17) 0.0574(13) Uani 1 1 d . D .
Si1 Si 1.0981(2) 0.8623(2) 0.04716(9) 0.0807(8) Uani 1 1 d . D .
Si2 Si 1.1311(3) 0.8126(2) 0.14565(12) 0.1002(10) Uani 1 1 d . D .
C1 C 0.5437(5) 0.6456(4) 0.1225(2) 0.0468(15) Uani 1 1 d . . .
C2 C 0.4809(5) 0.5867(4) 0.1454(2) 0.0466(15) Uani 1 1 d . D .
C3 C 0.3963(5) 0.5455(4) 0.1218(2) 0.0506(16) Uani 1 1 d . . .
H3 H 0.3533 0.5070 0.1374 0.061 Uiso 1 1 calc R D .
C4 C 0.3721(5) 0.5580(4) 0.0770(3) 0.0490(16) Uani 1 1 d . A .
C5 C 0.4361(6) 0.6166(4) 0.0549(2) 0.0489(16) Uani 1 1 d . . .
H5 H 0.4217 0.6272 0.0246 0.059 Uiso 1 1 calc R D .
C6 C 0.5205(5) 0.6595(4) 0.0767(2) 0.0440(14) Uani 1 1 d . D .
C7 C 0.5268(5) 0.9590(4) 0.1621(2) 0.0459(15) Uani 1 1 d . . .
C8 C 0.4666(6) 0.9826(4) 0.2002(2) 0.0488(16) Uani 1 1 d . B .
C9 C 0.3875(6) 1.0444(4) 0.1951(3) 0.0531(17) Uani 1 1 d . . .
H9 H 0.3470 1.0600 0.2203 0.064 Uiso 1 1 calc R D .
C10 C 0.3647(5) 1.0844(4) 0.1554(3) 0.0534(17) Uani 1 1 d . C .
C11 C 0.4264(6) 1.0620(4) 0.1194(3) 0.0509(16) Uani 1 1 d . . .
H11 H 0.4137 1.0890 0.0921 0.061 Uiso 1 1 calc R D .
C12 C 0.5067(5) 1.0009(4) 0.1216(2) 0.0461(15) Uani 1 1 d . D .
C13 C 0.5976(6) 0.7121(4) 0.0500(2) 0.0489(16) Uani 1 1 d . . .
H13A H 0.6706 0.6856 0.0501 0.059 Uiso 1 1 calc R D .
H13B H 0.5705 0.7125 0.0190 0.059 Uiso 1 1 calc R . .
C14 C 0.5721(6) 0.9820(4) 0.0805(2) 0.0510(16) Uani 1 1 d . . .
H14A H 0.5869 1.0337 0.0648 0.061 Uiso 1 1 calc R D .
H14B H 0.6436 0.9584 0.0896 0.061 Uiso 1 1 calc R . .
C15 C 0.6747(6) 0.8454(5) 0.0295(2) 0.0528(17) Uani 1 1 d . . .
H15A H 0.7016 0.8084 0.0062 0.063 Uiso 1 1 calc R D .
H15B H 0.7378 0.8751 0.0426 0.063 Uiso 1 1 calc R . .
C16 C 0.5885(6) 0.9048(5) 0.0109(2) 0.0594(19) Uani 1 1 d . D .
H16A H 0.6239 0.9550 -0.0001 0.071 Uiso 1 1 calc R . .
H16B H 0.5463 0.8793 -0.0136 0.071 Uiso 1 1 calc R . .
C17 C 0.5014(5) 0.8436(4) 0.0677(2) 0.0446(14) Uani 1 1 d . . .
H17A H 0.4435 0.8133 0.0514 0.053 Uiso 1 1 calc R D .
H17B H 0.4795 0.8481 0.0989 0.053 Uiso 1 1 calc R . .
C18 C 0.5069(6) 0.5644(5) 0.1946(3) 0.0571(18) Uani 1 1 d . . .
C19 C 0.4291(8) 0.4972(6) 0.2132(3) 0.080(3) Uani 1 1 d . D .
H19A H 0.3529 0.5160 0.2111 0.120 Uiso 1 1 calc R . .
H19B H 0.4485 0.4864 0.2441 0.120 Uiso 1 1 calc R . .
H19C H 0.4373 0.4470 0.1960 0.120 Uiso 1 1 calc R . .
C20 C 0.6255(6) 0.5283(5) 0.1970(3) 0.062(2) Uani 1 1 d . D .
H20A H 0.6254 0.4735 0.1842 0.093 Uiso 1 1 calc R . .
H20B H 0.6500 0.5253 0.2279 0.093 Uiso 1 1 calc R . .
H20C H 0.6754 0.5634 0.1805 0.093 Uiso 1 1 calc R . .
C21 C 0.4965(8) 0.6412(5) 0.2241(3) 0.068(2) Uani 1 1 d . D .
H21A H 0.5365 0.6866 0.2108 0.101 Uiso 1 1 calc R . .
H21B H 0.5276 0.6297 0.2534 0.101 Uiso 1 1 calc R . .
H21C H 0.4189 0.6558 0.2268 0.101 Uiso 1 1 calc R . .
C22 C 0.2817(6) 0.5092(5) 0.0532(3) 0.063(2) Uani 1 1 d . . .
C23 C 0.2820(16) 0.5153(16) 0.0060(6) 0.233(8) Uani 1 1 d . A .
H23A H 0.2149 0.4905 -0.0061 0.349 Uiso 1 1 calc R . .
H23B H 0.3461 0.4866 -0.0054 0.349 Uiso 1 1 calc R . .
H23C H 0.2851 0.5728 -0.0026 0.349 Uiso 1 1 calc R . .
C24 C 0.3046(16) 0.4173(16) 0.0589(6) 0.233(8) Uani 1 1 d . A 1
H24A H 0.3271 0.4064 0.0895 0.349 Uiso 1 1 calc R A 1
H24B H 0.3634 0.4008 0.0391 0.349 Uiso 1 1 calc R A 1
H24C H 0.2378 0.3864 0.0519 0.349 Uiso 1 1 calc R A 1
C25 C 0.1780(15) 0.5120(16) 0.0761(6) 0.233(8) Uani 1 1 d . A 1
H25A H 0.1383 0.4608 0.0713 0.349 Uiso 1 1 calc R A 1
H25B H 0.1339 0.5576 0.0647 0.349 Uiso 1 1 calc R A 1
H25C H 0.1919 0.5197 0.1077 0.349 Uiso 1 1 calc R A 1
C26 C 0.4875(6) 0.9418(5) 0.2461(2) 0.0529(17) Uani 1 1 d . B 1
C27 C 0.4720(8) 0.8481(5) 0.2437(3) 0.075(2) Uani 1 1 d . B 1
H27A H 0.3963 0.8357 0.2347 0.112 Uiso 1 1 calc R B 1
H27B H 0.4872 0.8242 0.2728 0.112 Uiso 1 1 calc R B 1
H27C H 0.5227 0.8253 0.2222 0.112 Uiso 1 1 calc R B 1
C28 C 0.6068(7) 0.9633(7) 0.2612(3) 0.085(3) Uani 1 1 d . B 1
H28A H 0.6568 0.9554 0.2365 0.127 Uiso 1 1 calc R B 1
H28B H 0.6289 0.9278 0.2857 0.127 Uiso 1 1 calc R B 1
H28C H 0.6097 1.0204 0.2707 0.127 Uiso 1 1 calc R B 1
C29 C 0.4088(9) 0.9742(7) 0.2823(3) 0.090(3) Uani 1 1 d . B 1
H29A H 0.4204 1.0329 0.2863 0.134 Uiso 1 1 calc R B 1
H29B H 0.4240 0.9458 0.3101 0.134 Uiso 1 1 calc R B 1
H29C H 0.3325 0.9643 0.2731 0.134 Uiso 1 1 calc R B 1
C30 C 0.2748(6) 1.1544(5) 0.1530(3) 0.0609(19) Uani 1 1 d . C 1
C31 C 0.2609(8) 1.1891(6) 0.1064(3) 0.079(3) Uani 1 1 d . C 1
H31A H 0.1996 1.2278 0.1058 0.118 Uiso 1 1 calc R C 1
H31B H 0.2457 1.1446 0.0856 0.118 Uiso 1 1 calc R C 1
H31C H 0.3284 1.2172 0.0979 0.118 Uiso 1 1 calc R C 1
C32 C 0.3094(11) 1.2237(7) 0.1835(5) 0.119(5) Uani 1 1 d . C 1
H32A H 0.3826 1.2428 0.1755 0.179 Uiso 1 1 calc R C 1
H32B H 0.3109 1.2041 0.2140 0.179 Uiso 1 1 calc R C 1
H32C H 0.2568 1.2686 0.1806 0.179 Uiso 1 1 calc R C 1
C33 C 0.1647(7) 1.1186(6) 0.1658(4) 0.085(3) Uani 1 1 d . C 1
H33A H 0.1695 1.0978 0.1961 0.128 Uiso 1 1 calc R C 1
H33B H 0.1454 1.0739 0.1457 0.128 Uiso 1 1 calc R C 1
H33C H 0.1081 1.1610 0.1640 0.128 Uiso 1 1 calc R C 1
C34 C 0.9292(5) 0.8284(4) 0.1051(2) 0.0442(14) Uani 1 1 d . D 1
C35 C 0.9312(6) 0.6842(5) 0.0834(3) 0.061(2) Uani 1 1 d . D 1
H35 H 1.0116 0.6885 0.0903 0.074 Uiso 1 1 calc R D 1
C36 C 0.9118(6) 0.9744(4) 0.1232(2) 0.0513(16) Uani 1 1 d . D 1
H36 H 0.9924 0.9706 0.1295 0.062 Uiso 1 1 calc R D 1
C37 C 0.8867(9) 0.6074(6) 0.1055(4) 0.100(4) Uani 1 1 d . D 1
H37A H 0.9011 0.6102 0.1373 0.150 Uiso 1 1 calc R D 1
H37B H 0.9231 0.5593 0.0933 0.150 Uiso 1 1 calc R D 1
H37C H 0.8075 0.6035 0.1000 0.150 Uiso 1 1 calc R D 1
C38 C 0.9155(8) 0.6773(7) 0.0329(4) 0.089(3) Uani 1 1 d . D 1
H38A H 0.8371 0.6722 0.0258 0.134 Uiso 1 1 calc R D 1
H38B H 0.9546 0.6292 0.0222 0.134 Uiso 1 1 calc R D 1
H38C H 0.9448 0.7263 0.0188 0.134 Uiso 1 1 calc R D 1
C39 C 0.8566(8) 1.0177(5) 0.1625(3) 0.073(2) Uani 1 1 d . D 1
H39A H 0.7769 1.0189 0.1576 0.110 Uiso 1 1 calc R D 1
H39B H 0.8845 1.0736 0.1649 0.110 Uiso 1 1 calc R D 1
H39C H 0.8735 0.9879 0.1898 0.110 Uiso 1 1 calc R D 1
C40 C 0.8945(7) 1.0236(5) 0.0801(3) 0.069(2) Uani 1 1 d . D 1
H40A H 0.9183 0.9909 0.0550 0.104 Uiso 1 1 calc R D 1
H40B H 0.9377 1.0739 0.0817 0.104 Uiso 1 1 calc R D 1
H40C H 0.8166 1.0371 0.0765 0.104 Uiso 1 1 calc R D 1
C41 C 1.1863(7) 0.7833(7) 0.0221(3) 0.0807(8) Uani 1 1 d . D 1
H41A H 1.2363 0.7610 0.0446 0.121 Uiso 1 1 calc R D 1
H41B H 1.2289 0.8077 -0.0017 0.121 Uiso 1 1 calc R D 1
H41C H 1.1401 0.7394 0.0101 0.121 Uiso 1 1 calc R D 1
C42 C 1.1784(7) 0.9610(7) 0.0487(3) 0.0807(8) Uani 1 1 d . D 1
H42A H 1.1306 1.0054 0.0583 0.121 Uiso 1 1 calc R D 1
H42B H 1.2058 0.9730 0.0191 0.121 Uiso 1 1 calc R D 1
H42C H 1.2405 0.9556 0.0693 0.121 Uiso 1 1 calc R D 1
C43 C 1.2639(9) 0.8133(8) 0.1336(4) 0.1002(10) Uani 1 1 d . D 1
H43A H 1.3035 0.8483 0.1546 0.150 Uiso 1 1 calc R D 1
H43B H 1.2734 0.8343 0.1037 0.150 Uiso 1 1 calc R D 1
H43C H 1.2929 0.7576 0.1355 0.150 Uiso 1 1 calc R D 1
C44 C 1.1309(9) 0.8761(8) 0.1875(4) 0.1002(10) Uani 1 1 d . D 1
H44A H 1.1250 0.8453 0.2151 0.150 Uiso 1 1 calc R D 1
H44B H 1.0683 0.9133 0.1845 0.150 Uiso 1 1 calc R D 1
H44C H 1.1992 0.9076 0.1879 0.150 Uiso 1 1 calc R D 1
C45 C 0.8140(18) 0.6956(7) 0.2276(5) 0.185(10) Uani 1 1 d . D 1
H45A H 0.7444 0.6645 0.2263 0.222 Uiso 1 1 calc R D 1
H45B H 0.8683 0.6662 0.2095 0.222 Uiso 1 1 calc R D 1
C46 C 0.8523(16) 0.6987(7) 0.2716(4) 0.142(7) Uani 1 1 d . D 1
H46A H 0.9230 0.6695 0.2749 0.170 Uiso 1 1 calc R D 1
H46B H 0.7983 0.6739 0.2917 0.170 Uiso 1 1 calc R D 1
C47 C 0.8657(18) 0.7843(8) 0.2809(4) 0.164(8) Uani 1 1 d . D 1
H47A H 0.9409 0.7951 0.2922 0.197 Uiso 1 1 calc R D 1
H47B H 0.8128 0.8017 0.3036 0.197 Uiso 1 1 calc R D 1
C48 C 0.8459(13) 0.8290(7) 0.2399(4) 0.128(6) Uani 1 1 d . D 1
H48A H 0.7968 0.8760 0.2452 0.153 Uiso 1 1 calc R D 1
H48B H 0.9160 0.8496 0.2281 0.153 Uiso 1 1 calc R D 1
C49 C 0.6931(10) 0.8157(7) 0.3969(4) 0.098(3) Uani 1 1 d D E 1
C50 C 0.7597(10) 0.8844(7) 0.3989(4) 0.099(3) Uani 1 1 d D E 1
H50 H 0.7265 0.9367 0.3965 0.118 Uiso 1 1 calc R E 1
C51 C 0.8714(11) 0.8797(10) 0.4043(4) 0.121(5) Uani 1 1 d D E 1
H51 H 0.9134 0.9283 0.4066 0.145 Uiso 1 1 calc R E 1
C52 C 0.9235(15) 0.8052(11) 0.4065(6) 0.156(8) Uani 1 1 d D E 1
H52 H 1.0008 0.8019 0.4106 0.188 Uiso 1 1 calc R E 1
C53 C 0.8608(16) 0.7354(11) 0.4026(7) 0.167(9) Uani 1 1 d D E 1
H53 H 0.8952 0.6834 0.4026 0.200 Uiso 1 1 calc R E 1
C54 C 0.7473(15) 0.7411(8) 0.3985(5) 0.128(5) Uani 1 1 d D E 1
H54 H 0.7053 0.6924 0.3967 0.154 Uiso 1 1 calc R E 1
C55 C 0.5726(14) 0.8142(16) 0.3916(7) 0.217(12) Uani 1 1 d . E 1
H55A H 0.5519 0.8371 0.3629 0.326 Uiso 1 1 calc R E 1
H55B H 0.5394 0.8466 0.4151 0.326 Uiso 1 1 calc R E 1
H55C H 0.5465 0.7578 0.3935 0.326 Uiso 1 1 calc R 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
Y1 O2 2.141(4) . ?
Y1 O1 2.157(5) . ?
Y1 N3 2.396(6) . ?
Y1 O3 2.397(5) . ?
Y1 N4 2.406(5) . ?
Y1 N1 2.514(5) . ?
Y1 C34 2.836(6) . ?
N1 C13 1.478(8) . ?
N1 C15 1.505(8) . ?
N1 C17 1.533(8) . ?
N2 C17 1.428(9) . ?
N2 C16 1.483(9) . ?
N2 C14 1.500(9) . ?
N3 C34 1.339(9) . ?
N3 C35 1.459(9) . ?
N4 C34 1.324(8) . ?
N4 C36 1.473(8) . ?
N5 C34 1.450(8) . ?
N5 Si1 1.737(7) . ?
N5 Si2 1.748(7) . ?
O1 C1 1.335(8) . ?
O2 C7 1.365(8) . ?
O3 C48 1.401(11) . ?
O3 C45 1.406(11) . ?
Si1 C41 1.834(10) . ?
Si1 C42 1.873(10) . ?
Si2 C44 1.625(11) . ?
Si2 C43 1.646(12) . ?
C1 C2 1.404(9) . ?
C1 C6 1.419(9) . ?
C2 C3 1.404(9) . ?
C2 C18 1.548(10) . ?
C3 C4 1.390(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.397(10) . ?
C4 C22 1.518(9) . ?
C5 C6 1.389(9) . ?
C5 H5 0.9400 . ?
C6 C13 1.503(9) . ?
C7 C12 1.411(10) . ?
C7 C8 1.417(9) . ?
C8 C9 1.392(10) . ?
C8 C26 1.546(10) . ?
C9 C10 1.381(10) . ?
C9 H9 0.9400 . ?
C10 C11 1.372(10) . ?
C10 C30 1.571(10) . ?
C11 C12 1.387(9) . ?
C11 H11 0.9400 . ?
C12 C14 1.505(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.517(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C21 1.536(11) . ?
C18 C20 1.546(10) . ?
C18 C19 1.548(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.419(19) . ?
C22 C25 1.44(2) . ?
C22 C24 1.53(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.534(11) . ?
C26 C28 1.543(11) . ?
C26 C29 1.545(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C32 1.505(14) . ?
C30 C33 1.506(12) . ?
C30 C31 1.515(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C35 C37 1.514(13) . ?
C35 C38 1.528(13) . ?
C35 H35 0.9900 . ?
C36 C40 1.531(11) . ?
C36 C39 1.533(11) . ?
C36 H36 0.9900 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 C46 1.395(16) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C47 1.426(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.447(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 C54 1.376(9) . ?
C49 C50 1.376(9) . ?
C49 C55 1.460(19) . ?
C50 C51 1.357(9) . ?
C50 H50 0.9400 . ?
C51 C52 1.365(9) . ?
C51 H51 0.9400 . ?
C52 C53 1.366(9) . ?
C52 H52 0.9400 . ?
C53 C54 1.376(9) . ?
C53 H53 0.9400 . ?
C54 H54 0.9400 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 O1 106.96(18) . . ?
O2 Y1 N3 153.80(19) . . ?
O1 Y1 N3 98.77(19) . . ?
O2 Y1 O3 94.98(19) . . ?
O1 Y1 O3 88.69(18) . . ?
N3 Y1 O3 90.4(2) . . ?
O2 Y1 N4 98.66(18) . . ?
O1 Y1 N4 154.31(19) . . ?
N3 Y1 N4 55.55(19) . . ?
O3 Y1 N4 90.96(19) . . ?
O2 Y1 N1 92.45(18) . . ?
O1 Y1 N1 77.61(18) . . ?
N3 Y1 N1 88.22(19) . . ?
O3 Y1 N1 165.85(18) . . ?
N4 Y1 N1 99.82(18) . . ?
O2 Y1 C34 126.40(19) . . ?
O1 Y1 C34 126.63(19) . . ?
N3 Y1 C34 28.07(19) . . ?
O3 Y1 C34 87.93(19) . . ?
N4 Y1 C34 27.74(18) . . ?
N1 Y1 C34 97.33(18) . . ?
C13 N1 C15 109.6(5) . . ?
C13 N1 C17 111.7(5) . . ?
C15 N1 C17 104.3(5) . . ?
C13 N1 Y1 110.5(4) . . ?
C15 N1 Y1 111.1(4) . . ?
C17 N1 Y1 109.6(4) . . ?
C17 N2 C16 101.0(6) . . ?
C17 N2 C14 112.3(5) . . ?
C16 N2 C14 110.2(6) . . ?
C34 N3 C35 120.4(6) . . ?
C34 N3 Y1 94.6(4) . . ?
C35 N3 Y1 144.7(5) . . ?
C34 N4 C36 121.5(5) . . ?
C34 N4 Y1 94.5(4) . . ?
C36 N4 Y1 143.2(4) . . ?
C34 N5 Si1 119.2(5) . . ?
C34 N5 Si2 116.2(5) . . ?
Si1 N5 Si2 124.6(4) . . ?
C1 O1 Y1 142.2(4) . . ?
C7 O2 Y1 158.6(5) . . ?
C48 O3 C45 105.2(7) . . ?
C48 O3 Y1 128.6(6) . . ?
C45 O3 Y1 126.1(6) . . ?
N5 Si1 C41 113.6(4) . . ?
N5 Si1 C42 112.5(4) . . ?
C41 Si1 C42 107.8(4) . . ?
C44 Si2 C43 100.2(6) . . ?
C44 Si2 N5 118.7(5) . . ?
C43 Si2 N5 111.9(5) . . ?
O1 C1 C2 122.4(6) . . ?
O1 C1 C6 118.7(6) . . ?
C2 C1 C6 118.9(6) . . ?
C3 C2 C1 118.0(6) . . ?
C3 C2 C18 120.4(6) . . ?
C1 C2 C18 121.5(6) . . ?
C4 C3 C2 124.1(6) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 C4 C5 116.7(6) . . ?
C3 C4 C22 121.3(7) . . ?
C5 C4 C22 122.0(7) . . ?
C6 C5 C4 121.6(7) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 C13 119.2(6) . . ?
C1 C6 C13 119.6(6) . . ?
O2 C7 C12 118.6(6) . . ?
O2 C7 C8 122.6(6) . . ?
C12 C7 C8 118.8(6) . . ?
C9 C8 C7 117.6(6) . . ?
C9 C8 C26 120.6(6) . . ?
C7 C8 C26 121.7(6) . . ?
C10 C9 C8 124.2(7) . . ?
C10 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C11 C10 C9 116.9(6) . . ?
C11 C10 C30 122.4(7) . . ?
C9 C10 C30 120.7(7) . . ?
C10 C11 C12 122.5(7) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 119.9(6) . . ?
C11 C12 C14 118.6(6) . . ?
C7 C12 C14 121.5(6) . . ?
N1 C13 C6 117.2(5) . . ?
N1 C13 H13A 108.0 . . ?
C6 C13 H13A 108.0 . . ?
N1 C13 H13B 108.0 . . ?
C6 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
N2 C14 C12 114.1(6) . . ?
N2 C14 H14A 108.7 . . ?
C12 C14 H14A 108.7 . . ?
N2 C14 H14B 108.7 . . ?
C12 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N1 C15 C16 103.5(5) . . ?
N1 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
N1 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.0 . . ?
N2 C16 C15 105.1(6) . . ?
N2 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
N2 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
N2 C17 N1 107.6(5) . . ?
N2 C17 H17A 110.2 . . ?
N1 C17 H17A 110.2 . . ?
N2 C17 H17B 110.2 . . ?
N1 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C21 C18 C20 111.3(7) . . ?
C21 C18 C19 108.0(7) . . ?
C20 C18 C19 106.3(7) . . ?
C21 C18 C2 110.1(6) . . ?
C20 C18 C2 108.0(6) . . ?
C19 C18 C2 113.2(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C25 119.3(13) . . ?
C23 C22 C4 114.9(9) . . ?
C25 C22 C4 112.5(8) . . ?
C23 C22 C24 100.2(14) . . ?
C25 C22 C24 97.7(13) . . ?
C4 C22 C24 109.2(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
C27 C26 C28 110.5(7) . . ?
C27 C26 C29 107.2(7) . . ?
C28 C26 C29 107.2(7) . . ?
C27 C26 C8 111.4(6) . . ?
C28 C26 C8 107.7(6) . . ?
C29 C26 C8 112.8(6) . . ?
C32 C30 C33 111.7(9) . . ?
C32 C30 C31 108.1(9) . . ?
C33 C30 C31 107.1(7) . . ?
C32 C30 C10 109.1(7) . . ?
C33 C30 C10 108.6(7) . . ?
C31 C30 C10 112.4(7) . . ?
N4 C34 N3 114.3(6) . . ?
N4 C34 N5 123.2(6) . . ?
N3 C34 N5 122.1(6) . . ?
N4 C34 Y1 57.8(3) . . ?
N3 C34 Y1 57.4(3) . . ?
N5 C34 Y1 165.9(5) . . ?
N3 C35 C37 109.2(7) . . ?
N3 C35 C38 112.3(7) . . ?
C37 C35 C38 109.5(8) . . ?
N3 C35 H35 108.6 . . ?
C37 C35 H35 108.6 . . ?
C38 C35 H35 108.6 . . ?
N4 C36 C40 111.3(6) . . ?
N4 C36 C39 109.3(6) . . ?
C40 C36 C39 110.8(7) . . ?
N4 C36 H36 108.5 . . ?
C40 C36 H36 108.4 . . ?
C39 C36 H36 108.4 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
Si2 C43 H43A 109.5 . . ?
Si2 C43 H43B 109.5 . . ?
Si2 C43 H43C 109.4 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
C46 C45 O3 112.4(10) . . ?
C46 C45 H45A 109.1 . . ?
O3 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
O3 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 104.8(10) . . ?
C45 C46 H46A 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C46 C47 C48 107.7(10) . . ?
C46 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
O3 C48 C47 107.6(10) . . ?
O3 C48 H48A 110.2 . . ?
C47 C48 H48A 110.2 . . ?
O3 C48 H48B 110.2 . . ?
C47 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
C54 C49 C50 115.8(12) . . ?
C54 C49 C55 117.4(15) . . ?
C50 C49 C55 126.7(15) . . ?
C51 C50 C49 122.5(12) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C52 120.7(14) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C53 118.5(16) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C54 120.0(16) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 122.3(14) . . ?
C49 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?

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
O2 Y1 N1 C13 -137.1(4) . . . . ?
O1 Y1 N1 C13 -30.3(4) . . . . ?
N3 Y1 N1 C13 69.1(4) . . . . ?
O3 Y1 N1 C13 -15.4(9) . . . . ?
N4 Y1 N1 C13 123.7(4) . . . . ?
C34 Y1 N1 C13 95.7(4) . . . . ?
O2 Y1 N1 C15 101.0(4) . . . . ?
O1 Y1 N1 C15 -152.1(5) . . . . ?
N3 Y1 N1 C15 -52.7(4) . . . . ?
O3 Y1 N1 C15 -137.3(7) . . . . ?
N4 Y1 N1 C15 1.8(5) . . . . ?
C34 Y1 N1 C15 -26.1(5) . . . . ?
O2 Y1 N1 C17 -13.7(4) . . . . ?
O1 Y1 N1 C17 93.2(4) . . . . ?
N3 Y1 N1 C17 -167.4(4) . . . . ?
O3 Y1 N1 C17 108.0(8) . . . . ?
N4 Y1 N1 C17 -112.9(4) . . . . ?
C34 Y1 N1 C17 -140.8(4) . . . . ?
O2 Y1 N3 C34 17.3(7) . . . . ?
O1 Y1 N3 C34 -173.6(4) . . . . ?
O3 Y1 N3 C34 -84.9(4) . . . . ?
N4 Y1 N3 C34 6.0(4) . . . . ?
N1 Y1 N3 C34 109.2(4) . . . . ?
O2 Y1 N3 C35 -170.1(8) . . . . ?
O1 Y1 N3 C35 -1.0(9) . . . . ?
O3 Y1 N3 C35 87.7(9) . . . . ?
N4 Y1 N3 C35 178.6(10) . . . . ?
N1 Y1 N3 C35 -78.2(9) . . . . ?
C34 Y1 N3 C35 172.6(11) . . . . ?
O2 Y1 N4 C34 178.9(4) . . . . ?
O1 Y1 N4 C34 -5.3(7) . . . . ?
N3 Y1 N4 C34 -6.1(4) . . . . ?
O3 Y1 N4 C34 83.7(4) . . . . ?
N1 Y1 N4 C34 -87.1(4) . . . . ?
O2 Y1 N4 C36 10.3(7) . . . . ?
O1 Y1 N4 C36 -173.8(6) . . . . ?
N3 Y1 N4 C36 -174.7(8) . . . . ?
O3 Y1 N4 C36 -84.8(7) . . . . ?
N1 Y1 N4 C36 104.4(7) . . . . ?
C34 Y1 N4 C36 -168.5(10) . . . . ?
O2 Y1 O1 C1 75.2(7) . . . . ?
N3 Y1 O1 C1 -99.8(7) . . . . ?
O3 Y1 O1 C1 170.0(7) . . . . ?
N4 Y1 O1 C1 -100.5(8) . . . . ?
N1 Y1 O1 C1 -13.6(7) . . . . ?
C34 Y1 O1 C1 -103.6(7) . . . . ?
O1 Y1 O2 C7 -94.3(11) . . . . ?
N3 Y1 O2 C7 74.5(13) . . . . ?
O3 Y1 O2 C7 175.6(11) . . . . ?
N4 Y1 O2 C7 83.8(11) . . . . ?
N1 Y1 O2 C7 -16.5(11) . . . . ?
C34 Y1 O2 C7 84.5(12) . . . . ?
O2 Y1 O3 C48 -52.9(10) . . . . ?
O1 Y1 O3 C48 -159.8(10) . . . . ?
N3 Y1 O3 C48 101.4(10) . . . . ?
N4 Y1 O3 C48 45.9(10) . . . . ?
N1 Y1 O3 C48 -174.3(11) . . . . ?
C34 Y1 O3 C48 73.4(10) . . . . ?
O2 Y1 O3 C45 133.1(13) . . . . ?
O1 Y1 O3 C45 26.2(13) . . . . ?
N3 Y1 O3 C45 -72.6(13) . . . . ?
N4 Y1 O3 C45 -128.1(13) . . . . ?
N1 Y1 O3 C45 11.7(16) . . . . ?
C34 Y1 O3 C45 -100.5(13) . . . . ?
C34 N5 Si1 C41 -118.6(6) . . . . ?
Si2 N5 Si1 C41 60.3(6) . . . . ?
C34 N5 Si1 C42 118.5(6) . . . . ?
Si2 N5 Si1 C42 -62.6(6) . . . . ?
C34 N5 Si2 C44 -69.7(8) . . . . ?
Si1 N5 Si2 C44 111.4(7) . . . . ?
C34 N5 Si2 C43 174.4(6) . . . . ?
Si1 N5 Si2 C43 -4.5(7) . . . . ?
Y1 O1 C1 C2 -153.5(6) . . . . ?
Y1 O1 C1 C6 26.6(11) . . . . ?
O1 C1 C2 C3 178.9(6) . . . . ?
C6 C1 C2 C3 -1.2(10) . . . . ?
O1 C1 C2 C18 -4.0(10) . . . . ?
C6 C1 C2 C18 175.9(6) . . . . ?
C1 C2 C3 C4 1.3(11) . . . . ?
C18 C2 C3 C4 -175.8(7) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C2 C3 C4 C22 178.1(7) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C22 C4 C5 C6 -178.4(6) . . . . ?
C4 C5 C6 C1 -0.7(10) . . . . ?
C4 C5 C6 C13 170.8(6) . . . . ?
O1 C1 C6 C5 -179.1(6) . . . . ?
C2 C1 C6 C5 1.0(10) . . . . ?
O1 C1 C6 C13 9.4(9) . . . . ?
C2 C1 C6 C13 -170.5(6) . . . . ?
Y1 O2 C7 C12 -19.4(15) . . . . ?
Y1 O2 C7 C8 161.0(8) . . . . ?
O2 C7 C8 C9 -178.2(6) . . . . ?
C12 C7 C8 C9 2.3(10) . . . . ?
O2 C7 C8 C26 2.0(10) . . . . ?
C12 C7 C8 C26 -177.6(6) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C26 C8 C9 C10 179.3(7) . . . . ?
C8 C9 C10 C11 -1.3(11) . . . . ?
C8 C9 C10 C30 -179.2(7) . . . . ?
C9 C10 C11 C12 1.3(11) . . . . ?
C30 C10 C11 C12 179.1(7) . . . . ?
C10 C11 C12 C7 0.5(11) . . . . ?
C10 C11 C12 C14 -178.5(7) . . . . ?
O2 C7 C12 C11 178.1(6) . . . . ?
C8 C7 C12 C11 -2.3(10) . . . . ?
O2 C7 C12 C14 -2.9(10) . . . . ?
C8 C7 C12 C14 176.7(6) . . . . ?
C15 N1 C13 C6 -169.6(6) . . . . ?
C17 N1 C13 C6 -54.6(8) . . . . ?
Y1 N1 C13 C6 67.7(7) . . . . ?
C5 C6 C13 N1 127.9(7) . . . . ?
C1 C6 C13 N1 -60.5(9) . . . . ?
C17 N2 C14 C12 -64.8(7) . . . . ?
C16 N2 C14 C12 -176.5(6) . . . . ?
C11 C12 C14 N2 -83.7(8) . . . . ?
C7 C12 C14 N2 97.3(8) . . . . ?
C13 N1 C15 C16 111.5(6) . . . . ?
C17 N1 C15 C16 -8.2(7) . . . . ?
Y1 N1 C15 C16 -126.1(5) . . . . ?
C17 N2 C16 C15 -43.3(7) . . . . ?
C14 N2 C16 C15 75.6(7) . . . . ?
N1 C15 C16 N2 31.7(8) . . . . ?
C16 N2 C17 N1 38.0(6) . . . . ?
C14 N2 C17 N1 -79.3(6) . . . . ?
C13 N1 C17 N2 -137.2(6) . . . . ?
C15 N1 C17 N2 -18.9(7) . . . . ?
Y1 N1 C17 N2 100.1(5) . . . . ?
C3 C2 C18 C21 -122.9(7) . . . . ?
C1 C2 C18 C21 60.0(9) . . . . ?
C3 C2 C18 C20 115.4(7) . . . . ?
C1 C2 C18 C20 -61.7(9) . . . . ?
C3 C2 C18 C19 -2.0(10) . . . . ?
C1 C2 C18 C19 -179.0(7) . . . . ?
C3 C4 C22 C23 -167.0(14) . . . . ?
C5 C4 C22 C23 12.0(16) . . . . ?
C3 C4 C22 C25 52.0(15) . . . . ?
C5 C4 C22 C25 -129.0(14) . . . . ?
C3 C4 C22 C24 -55.3(12) . . . . ?
C5 C4 C22 C24 123.7(11) . . . . ?
C9 C8 C26 C27 123.4(8) . . . . ?
C7 C8 C26 C27 -56.8(9) . . . . ?
C9 C8 C26 C28 -115.2(8) . . . . ?
C7 C8 C26 C28 64.6(9) . . . . ?
C9 C8 C26 C29 2.9(11) . . . . ?
C7 C8 C26 C29 -177.3(8) . . . . ?
C11 C10 C30 C32 -116.5(10) . . . . ?
C9 C10 C30 C32 61.3(11) . . . . ?
C11 C10 C30 C33 121.6(8) . . . . ?
C9 C10 C30 C33 -60.6(10) . . . . ?
C11 C10 C30 C31 3.3(11) . . . . ?
C9 C10 C30 C31 -178.9(7) . . . . ?
C36 N4 C34 N3 -178.1(6) . . . . ?
Y1 N4 C34 N3 9.9(6) . . . . ?
C36 N4 C34 N5 8.7(10) . . . . ?
Y1 N4 C34 N5 -163.3(6) . . . . ?
C36 N4 C34 Y1 172.0(7) . . . . ?
C35 N3 C34 N4 175.0(7) . . . . ?
Y1 N3 C34 N4 -10.0(6) . . . . ?
C35 N3 C34 N5 -11.7(10) . . . . ?
Y1 N3 C34 N5 163.3(6) . . . . ?
C35 N3 C34 Y1 -175.0(8) . . . . ?
Si1 N5 C34 N4 -92.0(7) . . . . ?
Si2 N5 C34 N4 89.0(8) . . . . ?
Si1 N5 C34 N3 95.3(7) . . . . ?
Si2 N5 C34 N3 -83.7(7) . . . . ?
Si1 N5 C34 Y1 178.6(16) . . . . ?
Si2 N5 C34 Y1 0(2) . . . . ?
O2 Y1 C34 N4 -1.4(5) . . . . ?
O1 Y1 C34 N4 177.2(4) . . . . ?
N3 Y1 C34 N4 169.3(7) . . . . ?
O3 Y1 C34 N4 -96.0(4) . . . . ?
N1 Y1 C34 N4 97.2(4) . . . . ?
O2 Y1 C34 N3 -170.6(4) . . . . ?
O1 Y1 C34 N3 7.9(5) . . . . ?
O3 Y1 C34 N3 94.7(4) . . . . ?
N4 Y1 C34 N3 -169.3(7) . . . . ?
N1 Y1 C34 N3 -72.1(4) . . . . ?
O2 Y1 C34 N5 97(2) . . . . ?
O1 Y1 C34 N5 -84(2) . . . . ?
N3 Y1 C34 N5 -92(2) . . . . ?
O3 Y1 C34 N5 2(2) . . . . ?
N4 Y1 C34 N5 98(2) . . . . ?
N1 Y1 C34 N5 -164(2) . . . . ?
C34 N3 C35 C37 148.2(8) . . . . ?
Y1 N3 C35 C37 -23.2(13) . . . . ?
C34 N3 C35 C38 -90.1(8) . . . . ?
Y1 N3 C35 C38 98.5(10) . . . . ?
C34 N4 C36 C40 91.0(8) . . . . ?
Y1 N4 C36 C40 -102.5(8) . . . . ?
C34 N4 C36 C39 -146.3(7) . . . . ?
Y1 N4 C36 C39 20.3(10) . . . . ?
C48 O3 C45 C46 12(2) . . . . ?
Y1 O3 C45 C46 -172.9(12) . . . . ?
O3 C45 C46 C47 -4(3) . . . . ?
C45 C46 C47 C48 -6(2) . . . . ?
C45 O3 C48 C47 -15.2(18) . . . . ?
Y1 O3 C48 C47 169.8(10) . . . . ?
C46 C47 C48 O3 14(2) . . . . ?
C54 C49 C50 C51 -2.9(18) . . . . ?
C55 C49 C50 C51 179.3(15) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C50 C51 C52 C53 1(2) . . . . ?
C51 C52 C53 C54 -3(3) . . . . ?
C50 C49 C54 C53 1(2) . . . . ?
C55 C49 C54 C53 178.9(18) . . . . ?
C52 C53 C54 C49 2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.336
_refine_diff_density_min         -2.237
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1048032'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C45 H80 N5 O2 Si2 Y), C4 H8 O'
_chemical_formula_sum            'C94 H172 N10 O5 Si4 Y2'
_chemical_formula_weight         1812.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.91(5)
_cell_length_b                   9.786(18)
_cell_length_c                   28.19(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.70(7)
_cell_angle_gamma                90.00
_cell_volume                     5627(25)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          1.40
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3042
_exptl_absorpt_correction_T_max  0.8077
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26518
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_sigmaI/netI    0.2874
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.49
_reflns_number_total             12769
_reflns_number_gt                4141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructur
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1902P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12769
_refine_ls_number_parameters     546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3241
_refine_ls_R_factor_gt           0.1471
_refine_ls_wR_factor_ref         0.4384
_refine_ls_wR_factor_gt          0.3242
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.74934(4) 0.46549(10) 0.81819(4) 0.0649(4) Uani 1 1 d . . .
O1 O 0.8435(3) 0.3747(7) 0.8309(3) 0.080(2) Uani 1 1 d . . .
O2 O 0.7052(3) 0.4179(7) 0.7460(3) 0.071(2) Uani 1 1 d . . .
O3 O -0.004(4) 0.155(7) 0.957(2) 0.48(6) Uani 0.50 1 d P . .
N1 N 0.8154(4) 0.6360(9) 0.8771(3) 0.074(2) Uani 1 1 d . . .
N2 N 0.7792(4) 0.6708(8) 0.7703(3) 0.066(2) Uani 1 1 d . . .
N3 N 0.7080(4) 0.3302(8) 0.8716(3) 0.068(2) Uani 1 1 d . . .
N4 N 0.6484(4) 0.5139(9) 0.8434(4) 0.077(3) Uani 1 1 d . . .
N5 N 0.5987(4) 0.3451(8) 0.8871(3) 0.064(2) Uani 1 1 d . . .
Si1 Si 0.5910(2) 0.4078(5) 0.94280(16) 0.1064(13) Uani 1 1 d . . .
Si2 Si 0.54257(15) 0.2302(3) 0.85374(13) 0.0798(10) Uani 1 1 d . . .
C1 C 0.9072(5) 0.4070(11) 0.8471(5) 0.074(3) Uani 1 1 d . . .
C2 C 0.9557(5) 0.3430(12) 0.8277(5) 0.081(3) Uani 1 1 d . . .
C3 C 1.0205(5) 0.3901(14) 0.8464(5) 0.093(4) Uani 1 1 d . . .
H3 H 1.0538 0.3519 0.8329 0.111 Uiso 1 1 calc R . .
C4 C 1.0394(6) 0.4862(16) 0.8823(5) 0.092(4) Uani 1 1 d . . .
C5 C 0.9882(6) 0.5407(14) 0.9021(5) 0.094(4) Uani 1 1 d . . .
H5 H 0.9982 0.6034 0.9279 0.112 Uiso 1 1 calc R . .
C6 C 0.9239(5) 0.5033(11) 0.8840(5) 0.076(3) Uani 1 1 d . . .
C7 C 0.6978(5) 0.4572(12) 0.7001(5) 0.074(3) Uani 1 1 d . . .
C8 C 0.6802(5) 0.3641(12) 0.6611(5) 0.075(3) Uani 1 1 d . . .
C9 C 0.6741(6) 0.4121(13) 0.6138(6) 0.095(4) Uani 1 1 d . . .
H9 H 0.6620 0.3496 0.5881 0.114 Uiso 1 1 calc R . .
C10 C 0.6849(6) 0.5452(15) 0.6028(5) 0.090(4) Uani 1 1 d . . .
C11 C 0.7019(6) 0.6376(13) 0.6409(5) 0.090(4) Uani 1 1 d . . .
H11 H 0.7100 0.7293 0.6341 0.108 Uiso 1 1 calc R . .
C12 C 0.7073(6) 0.5975(12) 0.6887(5) 0.079(3) Uani 1 1 d . . .
C13 C 0.8723(5) 0.5582(12) 0.9087(4) 0.081(3) Uani 1 1 d . . .
H13A H 0.8938 0.6189 0.9351 0.097 Uiso 1 1 calc R . .
H13B H 0.8542 0.4812 0.9237 0.097 Uiso 1 1 calc R . .
C14 C 0.8392(5) 0.7480(12) 0.8501(5) 0.088(4) Uani 1 1 d . . .
H14A H 0.8806 0.7206 0.8420 0.105 Uiso 1 1 calc R . .
H14B H 0.8477 0.8293 0.8708 0.105 Uiso 1 1 calc R . .
C15 C 0.7902(5) 0.7827(11) 0.8042(4) 0.084(4) Uani 1 1 d . . .
H15A H 0.7486 0.8080 0.8123 0.101 Uiso 1 1 calc R . .
H15B H 0.8060 0.8619 0.7888 0.101 Uiso 1 1 calc R . .
C16 C 0.7205(5) 0.6988(12) 0.7301(4) 0.079(3) Uani 1 1 d . . .
H16A H 0.7259 0.7894 0.7167 0.094 Uiso 1 1 calc R . .
H16B H 0.6817 0.7026 0.7443 0.094 Uiso 1 1 calc R . .
C17 C 0.7741(6) 0.6868(12) 0.9099(5) 0.091(4) Uani 1 1 d . . .
H17A H 0.8003 0.7438 0.9349 0.137 Uiso 1 1 calc R . .
H17B H 0.7569 0.6098 0.9249 0.137 Uiso 1 1 calc R . .
H17C H 0.7380 0.7399 0.8912 0.137 Uiso 1 1 calc R . .
C18 C 0.8367(6) 0.6507(15) 0.7499(5) 0.109(5) Uani 1 1 d . . .
H18A H 0.8490 0.7369 0.7374 0.164 Uiso 1 1 calc R . .
H18B H 0.8267 0.5846 0.7236 0.164 Uiso 1 1 calc R . .
H18C H 0.8726 0.6171 0.7750 0.164 Uiso 1 1 calc R . .
C19 C 0.9426(6) 0.2352(12) 0.7877(6) 0.090(4) Uani 1 1 d . . .
C20 C 1.0040(7) 0.1815(18) 0.7717(8) 0.163(8) Uani 1 1 d . . .
H20A H 1.0312 0.2581 0.7666 0.244 Uiso 1 1 calc R . .
H20B H 0.9907 0.1305 0.7416 0.244 Uiso 1 1 calc R . .
H20C H 1.0287 0.1224 0.7968 0.244 Uiso 1 1 calc R . .
C21 C 0.9079(7) 0.1130(14) 0.8050(7) 0.133(6) Uani 1 1 d . . .
H21A H 0.9330 0.0822 0.8363 0.199 Uiso 1 1 calc R . .
H21B H 0.9045 0.0393 0.7815 0.199 Uiso 1 1 calc R . .
H21C H 0.8644 0.1400 0.8080 0.199 Uiso 1 1 calc R . .
C22 C 0.8966(7) 0.3053(16) 0.7424(5) 0.118(5) Uani 1 1 d . . .
H22A H 0.8576 0.3397 0.7517 0.177 Uiso 1 1 calc R . .
H22B H 0.8842 0.2389 0.7165 0.177 Uiso 1 1 calc R . .
H22C H 0.9198 0.3804 0.7313 0.177 Uiso 1 1 calc R . .
C23 C 1.1115(7) 0.5290(18) 0.9043(6) 0.113(5) Uani 1 1 d . . .
C24 C 1.1138(9) 0.681(2) 0.9009(9) 0.201(10) Uani 1 1 d . . .
H24A H 1.1194 0.7200 0.9332 0.301 Uiso 1 1 calc R . .
H24B H 1.0732 0.7139 0.8805 0.301 Uiso 1 1 calc R . .
H24C H 1.1503 0.7075 0.8869 0.301 Uiso 1 1 calc R . .
C25 C 1.1293(7) 0.473(3) 0.9571(6) 0.203(12) Uani 1 1 d . . .
H25A H 1.1764 0.4778 0.9693 0.304 Uiso 1 1 calc R . .
H25B H 1.1150 0.3789 0.9574 0.304 Uiso 1 1 calc R . .
H25C H 1.1077 0.5277 0.9776 0.304 Uiso 1 1 calc R . .
C26 C 1.1571(6) 0.465(2) 0.8743(6) 0.146(7) Uani 1 1 d . . .
H26A H 1.1410 0.4873 0.8402 0.219 Uiso 1 1 calc R . .
H26B H 1.1580 0.3669 0.8784 0.219 Uiso 1 1 calc R . .
H26C H 1.2010 0.5017 0.8853 0.219 Uiso 1 1 calc R . .
C27 C 0.6643(6) 0.2149(11) 0.6702(5) 0.080(3) Uani 1 1 d . . .
C28 C 0.7243(7) 0.1463(13) 0.7018(5) 0.114(5) Uani 1 1 d . . .
H28A H 0.7599 0.1466 0.6849 0.170 Uiso 1 1 calc R . .
H28B H 0.7136 0.0528 0.7085 0.170 Uiso 1 1 calc R . .
H28C H 0.7374 0.1958 0.7322 0.170 Uiso 1 1 calc R . .
C29 C 0.6050(6) 0.2106(14) 0.6942(5) 0.105(4) Uani 1 1 d . . .
H29A H 0.6131 0.2698 0.7225 0.157 Uiso 1 1 calc R . .
H29B H 0.5983 0.1177 0.7041 0.157 Uiso 1 1 calc R . .
H29C H 0.5662 0.2415 0.6712 0.157 Uiso 1 1 calc R . .
C30 C 0.6465(8) 0.1339(15) 0.6232(5) 0.123(5) Uani 1 1 d . . .
H30A H 0.6085 0.1749 0.6020 0.184 Uiso 1 1 calc R . .
H30B H 0.6364 0.0404 0.6304 0.184 Uiso 1 1 calc R . .
H30C H 0.6831 0.1346 0.6072 0.184 Uiso 1 1 calc R . .
C31 C 0.6790(12) 0.5948(19) 0.5507(7) 0.146(7) Uani 1 1 d . . .
C32 C 0.6942(13) 0.7468(18) 0.5464(6) 0.201(11) Uani 1 1 d . . .
H32A H 0.7409 0.7619 0.5577 0.301 Uiso 1 1 calc R . .
H32B H 0.6705 0.7998 0.5661 0.301 Uiso 1 1 calc R . .
H32C H 0.6807 0.7750 0.5127 0.301 Uiso 1 1 calc R . .
C33 C 0.7241(18) 0.518(3) 0.5262(9) 0.283(19) Uani 1 1 d . . .
H33A H 0.7573 0.4727 0.5505 0.424 Uiso 1 1 calc R . .
H33B H 0.7450 0.5815 0.5078 0.424 Uiso 1 1 calc R . .
H33C H 0.6994 0.4510 0.5043 0.424 Uiso 1 1 calc R . .
C34 C 0.6041(13) 0.576(3) 0.5252(8) 0.268(17) Uani 1 1 d . . .
H34A H 0.5906 0.6480 0.5016 0.402 Uiso 1 1 calc R . .
H34B H 0.5778 0.5790 0.5495 0.402 Uiso 1 1 calc R . .
H34C H 0.5981 0.4878 0.5087 0.402 Uiso 1 1 calc R . .
C35 C 0.6510(5) 0.3978(12) 0.8668(4) 0.068(3) Uani 1 1 d . . .
C36 C 0.7205(6) 0.1994(12) 0.8977(5) 0.086(4) Uani 1 1 d . . .
H36 H 0.6867 0.1849 0.9168 0.103 Uiso 1 1 calc R . .
C37 C 0.5844(5) 0.5821(12) 0.8228(6) 0.091(4) Uani 1 1 d . . .
H37 H 0.5532 0.5550 0.8429 0.109 Uiso 1 1 calc R . .
C38 C 0.7163(8) 0.0827(13) 0.8603(6) 0.122(5) Uani 1 1 d . . .
H38A H 0.6734 0.0835 0.8385 0.184 Uiso 1 1 calc R . .
H38B H 0.7230 -0.0042 0.8772 0.184 Uiso 1 1 calc R . .
H38C H 0.7497 0.0954 0.8417 0.184 Uiso 1 1 calc R . .
C39 C 0.7872(6) 0.1974(17) 0.9315(6) 0.136(6) Uani 1 1 d . . .
H39A H 0.8203 0.2198 0.9135 0.204 Uiso 1 1 calc R . .
H39B H 0.7957 0.1071 0.9457 0.204 Uiso 1 1 calc R . .
H39C H 0.7884 0.2641 0.9572 0.204 Uiso 1 1 calc R . .
C40 C 0.5546(6) 0.5415(13) 0.7707(5) 0.099(4) Uani 1 1 d . . .
H40A H 0.5840 0.5679 0.7500 0.148 Uiso 1 1 calc R . .
H40B H 0.5128 0.5873 0.7598 0.148 Uiso 1 1 calc R . .
H40C H 0.5481 0.4433 0.7689 0.148 Uiso 1 1 calc R . .
C41 C 0.5958(6) 0.7363(12) 0.8291(7) 0.127(6) Uani 1 1 d . . .
H41A H 0.6018 0.7600 0.8632 0.191 Uiso 1 1 calc R . .
H41B H 0.5581 0.7849 0.8104 0.191 Uiso 1 1 calc R . .
H41C H 0.6346 0.7615 0.8176 0.191 Uiso 1 1 calc R . .
C42 C 0.6720(8) 0.4109(19) 0.9875(6) 0.151(7) Uani 1 1 d . . .
H42A H 0.6924 0.3215 0.9888 0.226 Uiso 1 1 calc R . .
H42B H 0.6652 0.4343 1.0195 0.226 Uiso 1 1 calc R . .
H42C H 0.7003 0.4784 0.9775 0.226 Uiso 1 1 calc R . .
C43 C 0.5521(12) 0.580(3) 0.9415(8) 0.266(17) Uani 1 1 d . . .
H43A H 0.5795 0.6470 0.9303 0.399 Uiso 1 1 calc R . .
H43B H 0.5474 0.6036 0.9739 0.399 Uiso 1 1 calc R . .
H43C H 0.5093 0.5778 0.9195 0.399 Uiso 1 1 calc R . .
C44 C 0.5422(8) 0.0639(13) 0.8855(6) 0.122(5) Uani 1 1 d . . .
H44A H 0.5857 0.0452 0.9049 0.183 Uiso 1 1 calc R . .
H44B H 0.5295 -0.0083 0.8617 0.183 Uiso 1 1 calc R . .
H44C H 0.5112 0.0679 0.9065 0.183 Uiso 1 1 calc R . .
C45 C 0.4581(5) 0.2980(15) 0.8399(6) 0.116(5) Uani 1 1 d . . .
H45A H 0.4491 0.3413 0.8686 0.174 Uiso 1 1 calc R . .
H45B H 0.4274 0.2237 0.8298 0.174 Uiso 1 1 calc R . .
H45C H 0.4535 0.3646 0.8138 0.174 Uiso 1 1 calc R . .
C46 C 0.081(3) 0.043(7) 0.976(4) 0.42(4) Uani 0.50 1 d P . .
C47 C 0.064(3) 0.044(8) 0.912(5) 0.42(4) Uani 0.50 1 d P . .
C48 C 0.018(4) 0.065(8) 0.992(5) 0.42(4) Uani 0.50 1 d P . .
C49 C 0.024(4) -0.038(9) 1.035(5) 0.42(4) Uani 0.50 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O2 2.093(9) . ?
Y1 O1 2.117(8) . ?
Y1 N3 2.312(9) . ?
Y1 N4 2.418(10) . ?
Y1 N1 2.538(10) . ?
Y1 N2 2.574(9) . ?
Y1 C35 2.791(11) . ?
O1 C1 1.347(11) . ?
O2 C7 1.328(13) . ?
O3 C49 1.25(9) 3_557 ?
O3 C46 2.06(11) . ?
O3 C49 2.86(12) . ?
N1 C14 1.482(14) . ?
N1 C17 1.482(14) . ?
N1 C13 1.524(13) . ?
N2 C15 1.439(13) . ?
N2 C18 1.454(14) . ?
N2 C16 1.501(13) . ?
N3 C35 1.343(12) . ?
N3 C36 1.470(14) . ?
N4 C35 1.309(13) . ?
N4 C37 1.495(14) . ?
N5 C35 1.437(12) . ?
N5 Si1 1.726(10) . ?
N5 Si2 1.744(9) . ?
Si1 C43 1.86(2) . ?
Si1 C42 1.877(15) . ?
Si2 C45 1.846(12) . ?
Si2 C44 1.859(13) . ?
C1 C6 1.392(16) . ?
C1 C2 1.401(15) . ?
C2 C3 1.418(15) . ?
C2 C19 1.525(16) . ?
C3 C4 1.373(18) . ?
C3 H3 0.9400 . ?
C4 C5 1.415(17) . ?
C4 C23 1.557(18) . ?
C5 C6 1.379(16) . ?
C5 H5 0.9400 . ?
C6 C13 1.505(16) . ?
C7 C8 1.412(16) . ?
C7 C12 1.434(16) . ?
C8 C9 1.391(17) . ?
C8 C27 1.532(16) . ?
C9 C10 1.370(17) . ?
C9 H9 0.9400 . ?
C10 C11 1.390(17) . ?
C10 C31 1.53(2) . ?
C11 C12 1.382(16) . ?
C11 H11 0.9400 . ?
C12 C16 1.510(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.502(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C21 1.532(18) . ?
C19 C20 1.544(16) . ?
C19 C22 1.575(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 C24 1.49(2) . ?
C23 C26 1.54(2) . ?
C23 C25 1.55(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C30 1.519(17) . ?
C27 C28 1.524(16) . ?
C27 C29 1.539(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C33 1.49(3) . ?
C31 C32 1.53(2) . ?
C31 C34 1.58(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C36 C39 1.507(16) . ?
C36 C38 1.542(17) . ?
C36 H36 0.9900 . ?
C37 C40 1.517(18) . ?
C37 C41 1.531(16) . ?
C37 H37 0.9900 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 C47 1.77(18) . ?
C47 C48 2.66(19) . ?
C48 C49 1.07(10) 3_557 ?
C48 C49 1.55(13) . ?
C48 C48 1.57(17) 3_557 ?
C49 C48 1.07(10) 3_557 ?
C49 O3 1.25(9) 3_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 O1 105.4(3) . . ?
O2 Y1 N3 110.9(3) . . ?
O1 Y1 N3 96.7(3) . . ?
O2 Y1 N4 95.9(3) . . ?
O1 Y1 N4 150.7(3) . . ?
N3 Y1 N4 56.2(3) . . ?
O2 Y1 N1 147.4(3) . . ?
O1 Y1 N1 79.2(3) . . ?
N3 Y1 N1 100.3(4) . . ?
N4 Y1 N1 93.6(3) . . ?
O2 Y1 N2 76.7(3) . . ?
O1 Y1 N2 95.3(3) . . ?
N3 Y1 N2 163.3(3) . . ?
N4 Y1 N2 109.3(3) . . ?
N1 Y1 N2 70.8(3) . . ?
O2 Y1 C35 102.1(3) . . ?
O1 Y1 C35 125.1(4) . . ?
N3 Y1 C35 28.6(3) . . ?
N4 Y1 C35 28.0(3) . . ?
N1 Y1 C35 100.9(3) . . ?
N2 Y1 C35 137.2(3) . . ?
C1 O1 Y1 140.5(7) . . ?
C7 O2 Y1 144.6(6) . . ?
C49 O3 C46 77(6) 3_557 . ?
C49 O3 C49 44(6) 3_557 . ?
C46 O3 C49 55(4) . . ?
C14 N1 C17 112.3(9) . . ?
C14 N1 C13 111.3(8) . . ?
C17 N1 C13 106.9(9) . . ?
C14 N1 Y1 110.2(7) . . ?
C17 N1 Y1 108.7(7) . . ?
C13 N1 Y1 107.3(6) . . ?
C15 N2 C18 109.9(10) . . ?
C15 N2 C16 110.3(8) . . ?
C18 N2 C16 109.7(9) . . ?
C15 N2 Y1 105.5(7) . . ?
C18 N2 Y1 114.8(7) . . ?
C16 N2 Y1 106.6(6) . . ?
C35 N3 C36 122.5(9) . . ?
C35 N3 Y1 95.9(7) . . ?
C36 N3 Y1 140.6(7) . . ?
C35 N4 C37 121.2(9) . . ?
C35 N4 Y1 92.0(6) . . ?
C37 N4 Y1 137.6(8) . . ?
C35 N5 Si1 117.8(6) . . ?
C35 N5 Si2 119.9(7) . . ?
Si1 N5 Si2 122.2(5) . . ?
N5 Si1 C43 115.4(8) . . ?
N5 Si1 C42 111.5(7) . . ?
C43 Si1 C42 108.9(9) . . ?
N5 Si2 C45 112.4(5) . . ?
N5 Si2 C44 112.3(6) . . ?
C45 Si2 C44 108.2(7) . . ?
O1 C1 C6 118.6(10) . . ?
O1 C1 C2 120.7(11) . . ?
C6 C1 C2 120.7(10) . . ?
C1 C2 C3 115.2(12) . . ?
C1 C2 C19 124.7(10) . . ?
C3 C2 C19 120.1(11) . . ?
C4 C3 C2 126.3(12) . . ?
C4 C3 H3 116.8 . . ?
C2 C3 H3 116.8 . . ?
C3 C4 C5 115.4(11) . . ?
C3 C4 C23 125.0(13) . . ?
C5 C4 C23 119.5(14) . . ?
C6 C5 C4 121.1(13) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 121.3(11) . . ?
C5 C6 C13 118.4(12) . . ?
C1 C6 C13 120.0(10) . . ?
O2 C7 C8 121.8(11) . . ?
O2 C7 C12 120.3(11) . . ?
C8 C7 C12 118.0(12) . . ?
C9 C8 C7 118.7(11) . . ?
C9 C8 C27 120.3(11) . . ?
C7 C8 C27 120.9(12) . . ?
C10 C9 C8 123.6(12) . . ?
C10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C9 C10 C11 118.0(12) . . ?
C9 C10 C31 122.6(13) . . ?
C11 C10 C31 119.4(14) . . ?
C12 C11 C10 121.3(12) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 120.3(11) . . ?
C11 C12 C16 121.9(11) . . ?
C7 C12 C16 117.8(12) . . ?
C6 C13 N1 117.0(10) . . ?
C6 C13 H13A 108.0 . . ?
N1 C13 H13A 108.0 . . ?
C6 C13 H13B 108.0 . . ?
N1 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
N1 C14 C15 111.6(9) . . ?
N1 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 C14 112.3(9) . . ?
N2 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 C12 116.3(9) . . ?
N2 C16 H16A 108.2 . . ?
C12 C16 H16A 108.2 . . ?
N2 C16 H16B 108.2 . . ?
C12 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 C21 109.0(12) . . ?
C2 C19 C20 115.2(11) . . ?
C21 C19 C20 108.0(12) . . ?
C2 C19 C22 106.0(10) . . ?
C21 C19 C22 110.5(11) . . ?
C20 C19 C22 108.1(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 109.7(16) . . ?
C24 C23 C25 114.1(17) . . ?
C26 C23 C25 109.7(16) . . ?
C24 C23 C4 106.6(14) . . ?
C26 C23 C4 109.6(13) . . ?
C25 C23 C4 107.1(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 107.1(11) . . ?
C30 C27 C8 111.8(11) . . ?
C28 C27 C8 109.7(10) . . ?
C30 C27 C29 107.6(11) . . ?
C28 C27 C29 111.7(12) . . ?
C8 C27 C29 108.9(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C10 111.2(18) . . ?
C33 C31 C32 107(2) . . ?
C10 C31 C32 114.2(15) . . ?
C33 C31 C34 113(2) . . ?
C10 C31 C34 105.2(16) . . ?
C32 C31 C34 106(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 N3 114.6(9) . . ?
N4 C35 N5 124.1(10) . . ?
N3 C35 N5 121.3(11) . . ?
N4 C35 Y1 60.0(6) . . ?
N3 C35 Y1 55.5(5) . . ?
N5 C35 Y1 171.3(7) . . ?
N3 C36 C39 111.5(10) . . ?
N3 C36 C38 109.1(11) . . ?
C39 C36 C38 109.3(12) . . ?
N3 C36 H36 109.0 . . ?
C39 C36 H36 109.0 . . ?
C38 C36 H36 109.0 . . ?
N4 C37 C40 113.6(10) . . ?
N4 C37 C41 107.0(10) . . ?
C40 C37 C41 113.0(12) . . ?
N4 C37 H37 107.7 . . ?
C40 C37 H37 107.7 . . ?
C41 C37 H37 107.7 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 O3 76(4) . . ?
C46 C47 C48 32(4) . . ?
C49 C48 C49 109(10) 3_557 . ?
C49 C48 C48 69(8) 3_557 3_557 ?
C49 C48 C48 40(6) . 3_557 ?
C49 C48 C47 76(10) 3_557 . ?
C49 C48 C47 129(7) . . ?
C48 C48 C47 117(10) 3_557 . ?
C48 C49 O3 70(7) 3_557 3_557 ?
C48 C49 C48 71(10) 3_557 . ?
O3 C49 C48 138(9) 3_557 . ?
C48 C49 O3 67(8) 3_557 . ?
O3 C49 O3 136(6) 3_557 . ?
C48 C49 O3 7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Y1 O1 C1 126.9(12) . . . . ?
N3 Y1 O1 C1 -119.2(12) . . . . ?
N4 Y1 O1 C1 -98.1(13) . . . . ?
N1 Y1 O1 C1 -20.0(12) . . . . ?
N2 Y1 O1 C1 49.3(12) . . . . ?
C35 Y1 O1 C1 -115.8(12) . . . . ?
O1 Y1 O2 C7 -87.2(12) . . . . ?
N3 Y1 O2 C7 169.1(12) . . . . ?
N4 Y1 O2 C7 113.1(12) . . . . ?
N1 Y1 O2 C7 6.9(15) . . . . ?
N2 Y1 O2 C7 4.7(12) . . . . ?
C35 Y1 O2 C7 140.7(12) . . . . ?
O2 Y1 N1 C14 -8.3(10) . . . . ?
O1 Y1 N1 C14 93.6(7) . . . . ?
N3 Y1 N1 C14 -171.5(7) . . . . ?
N4 Y1 N1 C14 -115.1(7) . . . . ?
N2 Y1 N1 C14 -6.0(7) . . . . ?
C35 Y1 N1 C14 -142.4(7) . . . . ?
O2 Y1 N1 C17 115.2(8) . . . . ?
O1 Y1 N1 C17 -143.0(7) . . . . ?
N3 Y1 N1 C17 -48.0(7) . . . . ?
N4 Y1 N1 C17 8.4(7) . . . . ?
N2 Y1 N1 C17 117.5(8) . . . . ?
C35 Y1 N1 C17 -18.9(8) . . . . ?
O2 Y1 N1 C13 -129.6(7) . . . . ?
O1 Y1 N1 C13 -27.7(7) . . . . ?
N3 Y1 N1 C13 67.2(7) . . . . ?
N4 Y1 N1 C13 123.6(7) . . . . ?
N2 Y1 N1 C13 -127.3(7) . . . . ?
C35 Y1 N1 C13 96.3(7) . . . . ?
O2 Y1 N2 C15 154.8(7) . . . . ?
O1 Y1 N2 C15 -100.6(6) . . . . ?
N3 Y1 N2 C15 35.5(13) . . . . ?
N4 Y1 N2 C15 63.2(7) . . . . ?
N1 Y1 N2 C15 -23.9(6) . . . . ?
C35 Y1 N2 C15 61.3(8) . . . . ?
O2 Y1 N2 C18 -84.1(8) . . . . ?
O1 Y1 N2 C18 20.5(8) . . . . ?
N3 Y1 N2 C18 156.6(10) . . . . ?
N4 Y1 N2 C18 -175.7(8) . . . . ?
N1 Y1 N2 C18 97.2(9) . . . . ?
C35 Y1 N2 C18 -177.6(8) . . . . ?
O2 Y1 N2 C16 37.6(6) . . . . ?
O1 Y1 N2 C16 142.2(6) . . . . ?
N3 Y1 N2 C16 -81.8(11) . . . . ?
N4 Y1 N2 C16 -54.1(7) . . . . ?
N1 Y1 N2 C16 -141.2(7) . . . . ?
C35 Y1 N2 C16 -55.9(8) . . . . ?
O2 Y1 N3 C35 -76.5(6) . . . . ?
O1 Y1 N3 C35 174.1(6) . . . . ?
N4 Y1 N3 C35 6.4(6) . . . . ?
N1 Y1 N3 C35 93.9(6) . . . . ?
N2 Y1 N3 C35 38.3(13) . . . . ?
O2 Y1 N3 C36 90.7(11) . . . . ?
O1 Y1 N3 C36 -18.7(11) . . . . ?
N4 Y1 N3 C36 173.6(12) . . . . ?
N1 Y1 N3 C36 -98.9(11) . . . . ?
N2 Y1 N3 C36 -154.5(10) . . . . ?
C35 Y1 N3 C36 167.2(15) . . . . ?
O2 Y1 N4 C35 104.8(7) . . . . ?
O1 Y1 N4 C35 -32.0(10) . . . . ?
N3 Y1 N4 C35 -6.5(6) . . . . ?
N1 Y1 N4 C35 -106.5(7) . . . . ?
N2 Y1 N4 C35 -177.3(6) . . . . ?
O2 Y1 N4 C37 -39.2(11) . . . . ?
O1 Y1 N4 C37 -176.0(9) . . . . ?
N3 Y1 N4 C37 -150.5(12) . . . . ?
N1 Y1 N4 C37 109.6(11) . . . . ?
N2 Y1 N4 C37 38.8(11) . . . . ?
C35 Y1 N4 C37 -143.9(15) . . . . ?
C35 N5 Si1 C43 78.1(14) . . . . ?
Si2 N5 Si1 C43 -97.8(12) . . . . ?
C35 N5 Si1 C42 -46.9(11) . . . . ?
Si2 N5 Si1 C42 137.3(8) . . . . ?
C35 N5 Si2 C45 -117.8(9) . . . . ?
Si1 N5 Si2 C45 58.0(9) . . . . ?
C35 N5 Si2 C44 120.0(10) . . . . ?
Si1 N5 Si2 C44 -64.2(8) . . . . ?
Y1 O1 C1 C6 35.1(17) . . . . ?
Y1 O1 C1 C2 -146.1(9) . . . . ?
O1 C1 C2 C3 177.5(10) . . . . ?
C6 C1 C2 C3 -3.7(16) . . . . ?
O1 C1 C2 C19 0.5(18) . . . . ?
C6 C1 C2 C19 179.2(12) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C19 C2 C3 C4 -179.9(13) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2 C3 C4 C23 176.0(13) . . . . ?
C3 C4 C5 C6 -3.2(19) . . . . ?
C23 C4 C5 C6 -178.9(12) . . . . ?
C4 C5 C6 C1 2.4(19) . . . . ?
C4 C5 C6 C13 176.2(11) . . . . ?
O1 C1 C6 C5 -179.9(11) . . . . ?
C2 C1 C6 C5 1.3(18) . . . . ?
O1 C1 C6 C13 6.4(16) . . . . ?
C2 C1 C6 C13 -172.4(10) . . . . ?
Y1 O2 C7 C8 157.3(9) . . . . ?
Y1 O2 C7 C12 -23.2(18) . . . . ?
O2 C7 C8 C9 -179.2(10) . . . . ?
C12 C7 C8 C9 1.3(15) . . . . ?
O2 C7 C8 C27 4.0(16) . . . . ?
C12 C7 C8 C27 -175.5(10) . . . . ?
C7 C8 C9 C10 0.5(18) . . . . ?
C27 C8 C9 C10 177.3(12) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C8 C9 C10 C31 179.0(15) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C31 C10 C11 C12 179.4(15) . . . . ?
C10 C11 C12 C7 2.6(18) . . . . ?
C10 C11 C12 C16 -175.1(12) . . . . ?
O2 C7 C12 C11 177.7(10) . . . . ?
C8 C7 C12 C11 -2.8(16) . . . . ?
O2 C7 C12 C16 -4.6(15) . . . . ?
C8 C7 C12 C16 174.9(10) . . . . ?
C5 C6 C13 N1 124.1(12) . . . . ?
C1 C6 C13 N1 -62.0(14) . . . . ?
C14 N1 C13 C6 -53.4(13) . . . . ?
C17 N1 C13 C6 -176.4(9) . . . . ?
Y1 N1 C13 C6 67.2(10) . . . . ?
C17 N1 C14 C15 -86.0(12) . . . . ?
C13 N1 C14 C15 154.2(10) . . . . ?
Y1 N1 C14 C15 35.3(11) . . . . ?
C18 N2 C15 C14 -70.8(13) . . . . ?
C16 N2 C15 C14 168.1(9) . . . . ?
Y1 N2 C15 C14 53.4(10) . . . . ?
N1 C14 C15 N2 -63.5(13) . . . . ?
C15 N2 C16 C12 173.4(10) . . . . ?
C18 N2 C16 C12 52.3(13) . . . . ?
Y1 N2 C16 C12 -72.6(10) . . . . ?
C11 C12 C16 N2 -124.3(12) . . . . ?
C7 C12 C16 N2 58.0(14) . . . . ?
C1 C2 C19 C21 -59.6(16) . . . . ?
C3 C2 C19 C21 123.5(12) . . . . ?
C1 C2 C19 C20 178.9(13) . . . . ?
C3 C2 C19 C20 2.0(19) . . . . ?
C1 C2 C19 C22 59.4(15) . . . . ?
C3 C2 C19 C22 -117.5(12) . . . . ?
C3 C4 C23 C24 127.7(17) . . . . ?
C5 C4 C23 C24 -57.1(19) . . . . ?
C3 C4 C23 C26 9(2) . . . . ?
C5 C4 C23 C26 -175.7(13) . . . . ?
C3 C4 C23 C25 -109.8(18) . . . . ?
C5 C4 C23 C25 65.4(19) . . . . ?
C9 C8 C27 C30 3.1(16) . . . . ?
C7 C8 C27 C30 179.8(11) . . . . ?
C9 C8 C27 C28 121.7(13) . . . . ?
C7 C8 C27 C28 -61.5(14) . . . . ?
C9 C8 C27 C29 -115.7(12) . . . . ?
C7 C8 C27 C29 61.1(14) . . . . ?
C9 C10 C31 C33 -58(3) . . . . ?
C11 C10 C31 C33 122(2) . . . . ?
C9 C10 C31 C32 -179.0(17) . . . . ?
C11 C10 C31 C32 1(3) . . . . ?
C9 C10 C31 C34 65(2) . . . . ?
C11 C10 C31 C34 -115.4(19) . . . . ?
C37 N4 C35 N3 162.7(10) . . . . ?
Y1 N4 C35 N3 10.3(9) . . . . ?
C37 N4 C35 N5 -18.6(17) . . . . ?
Y1 N4 C35 N5 -171.0(9) . . . . ?
C37 N4 C35 Y1 152.3(12) . . . . ?
C36 N3 C35 N4 178.7(10) . . . . ?
Y1 N3 C35 N4 -10.9(10) . . . . ?
C36 N3 C35 N5 0.0(15) . . . . ?
Y1 N3 C35 N5 170.4(8) . . . . ?
C36 N3 C35 Y1 -170.4(11) . . . . ?
Si1 N5 C35 N4 -81.1(12) . . . . ?
Si2 N5 C35 N4 94.9(11) . . . . ?
Si1 N5 C35 N3 97.5(10) . . . . ?
Si2 N5 C35 N3 -86.5(11) . . . . ?
Si1 N5 C35 Y1 163(5) . . . . ?
Si2 N5 C35 Y1 -21(6) . . . . ?
O2 Y1 C35 N4 -79.6(7) . . . . ?
O1 Y1 C35 N4 161.5(6) . . . . ?
N3 Y1 C35 N4 168.6(10) . . . . ?
N1 Y1 C35 N4 77.1(7) . . . . ?
N2 Y1 C35 N4 3.7(8) . . . . ?
O2 Y1 C35 N3 111.8(6) . . . . ?
O1 Y1 C35 N3 -7.1(7) . . . . ?
N4 Y1 C35 N3 -168.6(10) . . . . ?
N1 Y1 C35 N3 -91.5(7) . . . . ?
N2 Y1 C35 N3 -164.9(6) . . . . ?
O2 Y1 C35 N5 41(5) . . . . ?
O1 Y1 C35 N5 -78(5) . . . . ?
N3 Y1 C35 N5 -71(5) . . . . ?
N4 Y1 C35 N5 121(6) . . . . ?
N1 Y1 C35 N5 -162(5) . . . . ?
N2 Y1 C35 N5 124(5) . . . . ?
C35 N3 C36 C39 -134.5(12) . . . . ?
Y1 N3 C36 C39 60.7(16) . . . . ?
C35 N3 C36 C38 104.8(13) . . . . ?
Y1 N3 C36 C38 -60.1(15) . . . . ?
C35 N4 C37 C40 -91.1(14) . . . . ?
Y1 N4 C37 C40 45.4(15) . . . . ?
C35 N4 C37 C41 143.5(12) . . . . ?
Y1 N4 C37 C41 -79.9(15) . . . . ?
C49 O3 C46 C47 98(8) 3_557 . . . ?
C49 O3 C46 C47 141(5) . . . . ?
O3 C46 C47 C48 -25(4) . . . . ?
C46 C47 C48 C49 -159(9) . . . 3_557 ?
C46 C47 C48 C49 -56(8) . . . . ?
C46 C47 C48 C48 -102(8) . . . 3_557 ?
C49 C48 C49 C48 0.000(11) 3_557 . . 3_557 ?
C47 C48 C49 C48 -87(13) . . . 3_557 ?
C49 C48 C49 O3 19(18) 3_557 . . 3_557 ?
C48 C48 C49 O3 19(18) 3_557 . . 3_557 ?
C47 C48 C49 O3 -68(17) . . . 3_557 ?
C49 C48 C49 O3 -50(33) 3_557 . . . ?
C48 C48 C49 O3 -50(33) 3_557 . . . ?
C47 C48 C49 O3 -137(40) . . . . ?
C49 O3 C49 C48 -10(10) 3_557 . . 3_557 ?
C46 O3 C49 C48 -118(13) . . . 3_557 ?
C49 O3 C49 O3 0.00(3) 3_557 . . 3_557 ?
C46 O3 C49 O3 -108(14) . . . 3_557 ?
C49 O3 C49 C48 118(43) 3_557 . . . ?
C46 O3 C49 C48 9(37) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.086
