# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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_g140404a
_audit_block_doi                 10.5517/cc149hzx
_database_code_depnum_ccdc_archive 'CCDC 1051829'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 1'
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H88 N2 O5 Sc'
_chemical_formula_weight         1010.32

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   p21/c

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                   12.8779(9)
_cell_length_b                   19.9196(14)
_cell_length_c                   24.2784(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.146(7)
_cell_angle_gamma                90.00
_cell_volume                     6064.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2188
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38195
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         26.37
_reflns_number_total             12384
_reflns_number_gt                7950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0917P)²+2.4908P] 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         12384
_refine_ls_number_parameters     637
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1795
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_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
Sc1 Sc 0.56840(4) 0.77324(2) 0.53574(2) 0.02578(16) Uani 1 1 d . . .
N1 N 0.61518(19) 0.71219(11) 0.46224(9) 0.0293(5) Uani 1 1 d . . .
N2 N 0.45595(18) 0.85695(11) 0.49666(9) 0.0266(5) Uani 1 1 d . . .
O1 O 0.41305(16) 0.73834(9) 0.45362(8) 0.0315(5) Uani 1 1 d . . .
O2 O 0.70521(15) 0.81487(10) 0.52948(8) 0.0327(5) Uani 1 1 d . . .
O3 O 0.56425(16) 0.82934(9) 0.60463(8) 0.0321(5) Uani 1 1 d . . .
O4 O 0.55332(16) 0.68845(9) 0.57370(8) 0.0335(5) Uani 1 1 d . . .
C1 C 0.4357(2) 0.67523(14) 0.43334(12) 0.0326(7) Uani 1 1 d . . .
C2 C 0.5425(2) 0.66065(14) 0.43900(12) 0.0312(7) Uani 1 1 d . . .
C3 C 0.5703(3) 0.59710(15) 0.42313(13) 0.0421(8) Uani 1 1 d . . .
H3 H 0.6425 0.5855 0.4274 0.051 Uiso 1 1 calc R . .
C4 C 0.4913(3) 0.55114(16) 0.40099(15) 0.0501(9) Uani 1 1 d . . .
H4 H 0.5100 0.5083 0.3903 0.060 Uiso 1 1 calc R . .
C5 C 0.3843(3) 0.56786(16) 0.39446(15) 0.0494(9) Uani 1 1 d . . .
H5 H 0.3311 0.5367 0.3784 0.059 Uiso 1 1 calc R . .
C6 C 0.3560(3) 0.63001(15) 0.41147(13) 0.0395(7) Uani 1 1 d . . .
H6 H 0.2840 0.6412 0.4082 0.047 Uiso 1 1 calc R . .
C7 C 0.3956(2) 0.79072(14) 0.41402(11) 0.0279(6) Uani 1 1 d . . .
C8 C 0.4167(2) 0.85448(14) 0.43694(11) 0.0268(6) Uani 1 1 d . . .
C9 C 0.3997(2) 0.90980(15) 0.40177(12) 0.0366(7) Uani 1 1 d . . .
H9 H 0.4160 0.9531 0.4166 0.044 Uiso 1 1 calc R . .
C10 C 0.3583(3) 0.90070(17) 0.34446(13) 0.0443(8) Uani 1 1 d . . .
H10 H 0.3452 0.9382 0.3204 0.053 Uiso 1 1 calc R . .
C11 C 0.3362(3) 0.83746(17) 0.32239(13) 0.0473(9) Uani 1 1 d . . .
H11 H 0.3079 0.8322 0.2834 0.057 Uiso 1 1 calc R . .
C12 C 0.3550(3) 0.78165(16) 0.35679(12) 0.0392(8) Uani 1 1 d . . .
H12 H 0.3404 0.7383 0.3416 0.047 Uiso 1 1 calc R . .
C13 C 0.7861(2) 0.81251(13) 0.50469(11) 0.0281(6) Uani 1 1 d . . .
C14 C 0.8748(2) 0.85704(14) 0.51956(12) 0.0316(7) Uani 1 1 d . . .
C15 C 0.9544(2) 0.85165(15) 0.49057(13) 0.0361(7) Uani 1 1 d . . .
H15 H 1.0123 0.8814 0.5005 0.043 Uiso 1 1 calc R . .
C16 C 0.9564(2) 0.80525(15) 0.44731(14) 0.0376(7) Uani 1 1 d . A .
C17 C 0.8708(2) 0.76290(15) 0.43396(13) 0.0360(7) Uani 1 1 d . . .
H17 H 0.8685 0.7311 0.4051 0.043 Uiso 1 1 calc R . .
C18 C 0.7863(2) 0.76478(14) 0.46138(12) 0.0310(6) Uani 1 1 d . . .
C19 C 0.7008(2) 0.71816(14) 0.44348(12) 0.0325(7) Uani 1 1 d . . .
H19 H 0.7078 0.6883 0.4146 0.039 Uiso 1 1 calc RD . .
C20 C 0.8817(2) 0.90780(14) 0.56760(13) 0.0347(7) Uani 1 1 d . . .
C21 C 0.8883(4) 0.8691(2) 0.62294(15) 0.0660(12) Uani 1 1 d . . .
H21A H 0.8222 0.8450 0.6210 0.099 Uiso 1 1 calc R . .
H21B H 0.9000 0.9004 0.6544 0.099 Uiso 1 1 calc R . .
H21C H 0.9471 0.8375 0.6284 0.099 Uiso 1 1 calc R . .
C22 C 0.7866(3) 0.95517(18) 0.55622(19) 0.0654(12) Uani 1 1 d . . .
H22A H 0.7824 0.9781 0.5205 0.098 Uiso 1 1 calc R . .
H22B H 0.7950 0.9879 0.5865 0.098 Uiso 1 1 calc R . .
H22C H 0.7217 0.9297 0.5544 0.098 Uiso 1 1 calc R . .
C23 C 0.9832(3) 0.95109(18) 0.57679(16) 0.0553(10) Uani 1 1 d . . .
H23A H 1.0453 0.9221 0.5821 0.083 Uiso 1 1 calc R . .
H23B H 0.9882 0.9790 0.6101 0.083 Uiso 1 1 calc R . .
H23C H 0.9803 0.9795 0.5440 0.083 Uiso 1 1 calc R . .
C24 C 1.0483(3) 0.80227(16) 0.41681(16) 0.0492(9) Uani 1 1 d D . .
C25 C 1.1181(8) 0.8641(4) 0.4236(5) 0.0827(15) Uani 0.50 1 d PD A 1
H25A H 1.1736 0.8581 0.4029 0.124 Uiso 0.50 1 calc PR A 1
H25B H 1.1504 0.8710 0.4634 0.124 Uiso 0.50 1 calc PR A 1
H25C H 1.0751 0.9029 0.4089 0.124 Uiso 0.50 1 calc PR A 1
C26 C 1.1084(9) 0.7377(4) 0.4355(5) 0.0827(15) Uani 0.50 1 d PD A 1
H26A H 1.0589 0.7003 0.4294 0.124 Uiso 0.50 1 calc PR A 1
H26B H 1.1429 0.7406 0.4753 0.124 Uiso 0.50 1 calc PR A 1
H26C H 1.1619 0.7308 0.4136 0.124 Uiso 0.50 1 calc PR A 1
C27 C 1.0043(8) 0.7970(5) 0.3523(3) 0.0827(15) Uani 0.50 1 d PD A 1
H27A H 0.9579 0.7582 0.3439 0.124 Uiso 0.50 1 calc PR A 1
H27B H 1.0631 0.7923 0.3337 0.124 Uiso 0.50 1 calc PR A 1
H27C H 0.9642 0.8373 0.3387 0.124 Uiso 0.50 1 calc PR A 1
C25A C 1.1413(7) 0.8472(5) 0.4453(5) 0.0827(15) Uani 0.50 1 d PD A 2
H25D H 1.1152 0.8922 0.4494 0.124 Uiso 0.50 1 calc PR A 2
H25E H 1.1936 0.8487 0.4222 0.124 Uiso 0.50 1 calc PR A 2
H25F H 1.1741 0.8292 0.4823 0.124 Uiso 0.50 1 calc PR A 2
C26A C 1.0878(10) 0.7323(4) 0.4088(5) 0.0827(15) Uani 0.50 1 d PD A 2
H26D H 1.1451 0.7348 0.3890 0.124 Uiso 0.50 1 calc PR A 2
H26E H 1.0297 0.7058 0.3869 0.124 Uiso 0.50 1 calc PR A 2
H26F H 1.1139 0.7115 0.4455 0.124 Uiso 0.50 1 calc PR A 2
C27A C 1.0037(8) 0.8290(5) 0.3566(4) 0.0827(15) Uani 0.50 1 d PD A 2
H27D H 0.9748 0.8737 0.3586 0.124 Uiso 0.50 1 calc PR A 2
H27E H 0.9479 0.7993 0.3368 0.124 Uiso 0.50 1 calc PR A 2
H27F H 1.0605 0.8309 0.3364 0.124 Uiso 0.50 1 calc PR A 2
C28 C 0.5135(2) 0.87909(14) 0.62197(11) 0.0291(6) Uani 1 1 d . . .
C29 C 0.5262(2) 0.89535(15) 0.68056(12) 0.0338(7) Uani 1 1 d . . .
C30 C 0.4663(3) 0.94834(16) 0.69374(13) 0.0405(8) Uani 1 1 d . . .
H30 H 0.4741 0.9583 0.7323 0.049 Uiso 1 1 calc R . .
C31 C 0.3957(3) 0.98828(16) 0.65542(13) 0.0397(8) Uani 1 1 d . B .
C32 C 0.3850(3) 0.97229(15) 0.59950(13) 0.0398(8) Uani 1 1 d . . .
H32 H 0.3383 0.9977 0.5719 0.048 Uiso 1 1 calc R . .
C33 C 0.4418(2) 0.91895(14) 0.58192(11) 0.0314(7) Uani 1 1 d . . .
C34 C 0.4195(2) 0.90569(14) 0.52273(12) 0.0311(7) Uani 1 1 d . . .
H34 H 0.3727 0.9358 0.4996 0.037 Uiso 1 1 calc R . .
C35 C 0.6023(3) 0.85533(16) 0.72674(12) 0.0414(8) Uani 1 1 d . . .
C36 C 0.5715(4) 0.78099(18) 0.72379(15) 0.0602(11) Uani 1 1 d . . .
H36A H 0.4979 0.7765 0.7266 0.090 Uiso 1 1 calc R . .
H36B H 0.6175 0.7571 0.7548 0.090 Uiso 1 1 calc R . .
H36C H 0.5797 0.7623 0.6881 0.090 Uiso 1 1 calc R . .
C37 C 0.7162(3) 0.8630(2) 0.71906(17) 0.0674(12) Uani 1 1 d . . .
H37A H 0.7189 0.8498 0.6809 0.101 Uiso 1 1 calc R . .
H37B H 0.7636 0.8346 0.7461 0.101 Uiso 1 1 calc R . .
H37C H 0.7384 0.9094 0.7253 0.101 Uiso 1 1 calc R . .
C38 C 0.6002(4) 0.8800(2) 0.78614(13) 0.0651(12) Uani 1 1 d . . .
H38A H 0.6208 0.9269 0.7898 0.098 Uiso 1 1 calc R . .
H38B H 0.6497 0.8537 0.8140 0.098 Uiso 1 1 calc R . .
H38C H 0.5288 0.8750 0.7923 0.098 Uiso 1 1 calc R . .
C39 C 0.3303(3) 1.04408(18) 0.67418(14) 0.0525(9) Uani 1 1 d D . .
C40 C 0.3992(8) 1.0827(6) 0.7226(4) 0.0822(14) Uani 0.50 1 d PD B 1
H40A H 0.4359 1.0515 0.7511 0.123 Uiso 0.50 1 calc PR B 1
H40B H 0.3547 1.1124 0.7391 0.123 Uiso 0.50 1 calc PR B 1
H40C H 0.4511 1.1091 0.7086 0.123 Uiso 0.50 1 calc PR B 1
C41 C 0.2658(8) 1.0844(5) 0.6268(3) 0.0822(14) Uani 0.50 1 d PD B 1
H41A H 0.2245 1.0545 0.5986 0.123 Uiso 0.50 1 calc PR B 1
H41B H 0.3129 1.1113 0.6098 0.123 Uiso 0.50 1 calc PR B 1
H41C H 0.2179 1.1137 0.6412 0.123 Uiso 0.50 1 calc PR B 1
C42 C 0.2450(7) 1.0079(4) 0.7012(4) 0.0822(14) Uani 0.50 1 d PD B 1
H42A H 0.2810 0.9813 0.7334 0.123 Uiso 0.50 1 calc PR B 1
H42B H 0.2011 0.9788 0.6732 0.123 Uiso 0.50 1 calc PR B 1
H42C H 0.2003 1.0413 0.7135 0.123 Uiso 0.50 1 calc PR B 1
C40A C 0.3691(9) 1.0662(6) 0.7344(3) 0.0822(14) Uani 0.50 1 d PD B 2
H40D H 0.4453 1.0744 0.7420 0.123 Uiso 0.50 1 calc PR B 2
H40E H 0.3545 1.0313 0.7595 0.123 Uiso 0.50 1 calc PR B 2
H40F H 0.3326 1.1071 0.7407 0.123 Uiso 0.50 1 calc PR B 2
C41A C 0.3430(8) 1.1105(4) 0.6397(4) 0.0822(14) Uani 0.50 1 d PD B 2
H41D H 0.3180 1.1020 0.5995 0.123 Uiso 0.50 1 calc PR B 2
H41E H 0.4175 1.1235 0.6476 0.123 Uiso 0.50 1 calc PR B 2
H41F H 0.3013 1.1463 0.6510 0.123 Uiso 0.50 1 calc PR B 2
C42A C 0.2142(6) 1.0298(5) 0.6557(4) 0.0822(14) Uani 0.50 1 d PD B 2
H42D H 0.1976 1.0156 0.6165 0.123 Uiso 0.50 1 calc PR B 2
H42E H 0.1741 1.0701 0.6596 0.123 Uiso 0.50 1 calc PR B 2
H42F H 0.1951 0.9944 0.6790 0.123 Uiso 0.50 1 calc PR B 2
C43 C 0.5553(2) 0.64830(13) 0.61873(12) 0.0316(7) Uani 1 1 d . . .
C44 C 0.6527(2) 0.61828(14) 0.64699(12) 0.0323(7) Uani 1 1 d . . .
C45 C 0.6528(3) 0.58081(14) 0.69522(12) 0.0375(7) Uani 1 1 d . . .
H45 H 0.7172 0.5610 0.7143 0.045 Uiso 1 1 calc R . .
C46 C 0.5637(3) 0.57097(16) 0.71671(13) 0.0426(8) Uani 1 1 d . . .
C47 C 0.4690(3) 0.59857(15) 0.68730(13) 0.0393(7) Uani 1 1 d . . .
H47 H 0.4073 0.5918 0.7012 0.047 Uiso 1 1 calc R . .
C48 C 0.4604(3) 0.63615(14) 0.63788(13) 0.0356(7) Uani 1 1 d . . .
C49 C 0.7570(3) 0.62611(15) 0.62665(13) 0.0383(7) Uani 1 1 d . . .
C50 C 0.7940(3) 0.69985(17) 0.63369(17) 0.0560(10) Uani 1 1 d . . .
H50A H 0.8561 0.7058 0.6179 0.084 Uiso 1 1 calc R . .
H50B H 0.8122 0.7113 0.6736 0.084 Uiso 1 1 calc R . .
H50C H 0.7370 0.7289 0.6141 0.084 Uiso 1 1 calc R . .
C51 C 0.7404(3) 0.60298(18) 0.56517(14) 0.0504(9) Uani 1 1 d . . .
H51A H 0.7280 0.5549 0.5631 0.076 Uiso 1 1 calc R . .
H51B H 0.8035 0.6133 0.5513 0.076 Uiso 1 1 calc R . .
H51C H 0.6793 0.6260 0.5422 0.076 Uiso 1 1 calc R . .
C52 C 0.8502(3) 0.58397(18) 0.66081(16) 0.0527(9) Uani 1 1 d . . .
H52A H 0.8295 0.5371 0.6597 0.079 Uiso 1 1 calc R . .
H52B H 0.8678 0.5993 0.6997 0.079 Uiso 1 1 calc R . .
H52C H 0.9119 0.5890 0.6445 0.079 Uiso 1 1 calc R . .
C53 C 0.5677(4) 0.5290(2) 0.76919(15) 0.0622(11) Uani 1 1 d . . .
H53A H 0.5865 0.4832 0.7622 0.093 Uiso 1 1 calc R . .
H53B H 0.4984 0.5297 0.7786 0.093 Uiso 1 1 calc R . .
H53C H 0.6207 0.5474 0.8005 0.093 Uiso 1 1 calc R . .
C54 C 0.3493(3) 0.65858(17) 0.60475(15) 0.0462(8) Uani 1 1 d . . .
C55 C 0.2606(3) 0.6400(2) 0.63460(19) 0.0733(13) Uani 1 1 d . . .
H55A H 0.2582 0.5916 0.6387 0.110 Uiso 1 1 calc R . .
H55B H 0.1927 0.6557 0.6123 0.110 Uiso 1 1 calc R . .
H55C H 0.2747 0.6608 0.6717 0.110 Uiso 1 1 calc R . .
C56 C 0.3262(3) 0.6226(2) 0.54752(16) 0.0632(11) Uani 1 1 d . . .
H56A H 0.3844 0.6305 0.5290 0.095 Uiso 1 1 calc R . .
H56B H 0.2604 0.6397 0.5240 0.095 Uiso 1 1 calc R . .
H56C H 0.3192 0.5748 0.5533 0.095 Uiso 1 1 calc R . .
C57 C 0.3417(3) 0.73508(19) 0.59581(19) 0.0626(11) Uani 1 1 d . . .
H57A H 0.3692 0.7576 0.6316 0.094 Uiso 1 1 calc R . .
H57B H 0.2677 0.7477 0.5813 0.094 Uiso 1 1 calc R . .
H57C H 0.3833 0.7482 0.5689 0.094 Uiso 1 1 calc R . .
O5 O 0.5623(9) 0.7250(6) 0.2451(6) 0.190(3) Uiso 0.50 1 d PD C 1
C58 C 0.5885(11) 0.6728(9) 0.2884(7) 0.190(3) Uiso 0.50 1 d PD C 1
H58A H 0.5586 0.6295 0.2735 0.229 Uiso 0.50 1 calc PR C 1
H58B H 0.5602 0.6844 0.3214 0.229 Uiso 0.50 1 calc PR C 1
C59 C 0.7118(11) 0.6699(10) 0.3045(4) 0.190(3) Uiso 0.50 1 d PD C 1
H59A H 0.7368 0.6238 0.3135 0.229 Uiso 0.50 1 calc PR C 1
H59B H 0.7404 0.6987 0.3371 0.229 Uiso 0.50 1 calc PRD C 1
C60 C 0.7456(10) 0.6960(11) 0.2504(7) 0.190(3) Uiso 0.50 1 d PD C 1
H60A H 0.7971 0.7328 0.2596 0.229 Uiso 0.50 1 calc PR C 1
H60B H 0.7768 0.6599 0.2320 0.229 Uiso 0.50 1 calc PR C 1
C61 C 0.6407(13) 0.7204(9) 0.2129(5) 0.190(3) Uiso 0.50 1 d PD C 1
H61A H 0.6511 0.7645 0.1971 0.229 Uiso 0.50 1 calc PR C 1
H61B H 0.6171 0.6890 0.1815 0.229 Uiso 0.50 1 calc PR C 1
O5A O 0.7159(19) 0.7218(11) 0.2825(10) 0.300(6) Uiso 0.50 1 d PD D 2
C58A C 0.612(2) 0.7343(9) 0.2911(14) 0.300(6) Uiso 0.50 1 d PD D 2
H58C H 0.5782 0.7713 0.2669 0.360 Uiso 0.50 1 calc PR D 2
H58D H 0.6158 0.7466 0.3306 0.360 Uiso 0.50 1 calc PR D 2
C59A C 0.5463(14) 0.6690(13) 0.2759(14) 0.300(6) Uiso 0.50 1 d PD D 2
H59C H 0.4967 0.6727 0.2389 0.360 Uiso 0.50 1 calc PR D 2
H59D H 0.5060 0.6584 0.3045 0.360 Uiso 0.50 1 calc PR D 2
C60A C 0.634(2) 0.6150(7) 0.2751(12) 0.300(6) Uiso 0.50 1 d PD D 2
H60C H 0.6373 0.5829 0.3060 0.360 Uiso 0.50 1 calc PR D 2
H60D H 0.6175 0.5904 0.2392 0.360 Uiso 0.50 1 calc PR D 2
C61A C 0.7389(16) 0.6530(14) 0.2821(15) 0.300(6) Uiso 0.50 1 d PD D 2
H61C H 0.7879 0.6400 0.3176 0.360 Uiso 0.50 1 calc PR D 2
H61D H 0.7725 0.6424 0.2508 0.360 Uiso 0.50 1 calc PR D 2
C1S C 0.1222(19) 0.4433(15) 0.6237(9) 0.210(4) Uiso 0.50 1 d PD E -1
H1S1 H 0.1977 0.4434 0.6415 0.314 Uiso 0.50 1 calc PR E -1
H1S2 H 0.0913 0.4006 0.6306 0.314 Uiso 0.50 1 calc PR E -1
H1S3 H 0.0870 0.4792 0.6395 0.314 Uiso 0.50 1 calc PR E -1
C2S C 0.1076(18) 0.4538(12) 0.5616(9) 0.210(4) Uiso 0.50 1 d PD E -1
H2S1 H 0.1004 0.4103 0.5423 0.252 Uiso 0.50 1 calc PR E -1
H2S2 H 0.1702 0.4766 0.5540 0.252 Uiso 0.50 1 calc PR E -1
C3S C 0.0071(19) 0.4965(14) 0.5389(11) 0.210(4) Uiso 0.50 1 d PD E -1
H3S1 H -0.0475 0.4841 0.5593 0.252 Uiso 0.50 1 calc PR E -1
H3S2 H 0.0249 0.5439 0.5470 0.252 Uiso 0.50 1 calc PR E -1
C4S C -0.038(2) 0.4893(11) 0.4780(11) 0.210(4) Uiso 0.50 1 d PD E -1
H4S1 H -0.1117 0.4729 0.4711 0.252 Uiso 0.50 1 calc PR E -1
H4S2 H 0.0042 0.4578 0.4611 0.252 Uiso 0.50 1 calc PR E -1
C5S C -0.034(2) 0.5605(10) 0.4533(9) 0.210(4) Uiso 0.50 1 d PD E -1
H5S1 H -0.0823 0.5912 0.4669 0.252 Uiso 0.50 1 calc PR E -1
H5S2 H 0.0382 0.5788 0.4626 0.252 Uiso 0.50 1 calc PR E -1
C6S C -0.071(2) 0.5479(14) 0.3924(9) 0.210(4) Uiso 0.50 1 d PD E -1
H6S1 H -0.0627 0.5006 0.3848 0.314 Uiso 0.50 1 calc PR E -1
H6S2 H -0.0281 0.5743 0.3720 0.314 Uiso 0.50 1 calc PR E -1
H6S3 H -0.1450 0.5606 0.3800 0.314 Uiso 0.50 1 calc PR 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
Sc1 O4 1.9547(19) . ?
Sc1 O2 1.984(2) . ?
Sc1 O3 2.0222(19) . ?
Sc1 N2 2.270(2) . ?
Sc1 N1 2.348(2) . ?
Sc1 O1 2.5780(19) . ?
N1 C19 1.290(4) . ?
N1 C2 1.417(4) . ?
N2 C34 1.304(4) . ?
N2 C8 1.424(3) . ?
O1 C7 1.402(3) . ?
O1 C1 1.405(3) . ?
O2 C13 1.318(3) . ?
O3 C28 1.308(3) . ?
O4 C43 1.350(3) . ?
C1 C6 1.378(4) . ?
C1 C2 1.382(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.391(5) . ?
C5 C6 1.380(4) . ?
C7 C12 1.381(4) . ?
C7 C8 1.388(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.373(5) . ?
C11 C12 1.378(4) . ?
C13 C18 1.418(4) . ?
C13 C14 1.426(4) . ?
C14 C15 1.374(4) . ?
C14 C20 1.531(4) . ?
C15 C16 1.404(4) . ?
C16 C17 1.368(4) . ?
C16 C24 1.533(4) . ?
C17 C18 1.399(4) . ?
C18 C19 1.431(4) . ?
C20 C22 1.521(5) . ?
C20 C21 1.534(5) . ?
C20 C23 1.540(4) . ?
C24 C26A 1.511(8) . ?
C24 C25 1.512(8) . ?
C24 C26 1.517(8) . ?
C24 C25A 1.529(8) . ?
C24 C27A 1.539(8) . ?
C24 C27 1.543(8) . ?
C28 C33 1.422(4) . ?
C28 C29 1.432(4) . ?
C29 C30 1.387(4) . ?
C29 C35 1.534(4) . ?
C30 C31 1.393(4) . ?
C31 C32 1.371(4) . ?
C31 C39 1.526(4) . ?
C32 C33 1.410(4) . ?
C33 C34 1.425(4) . ?
C35 C37 1.527(5) . ?
C35 C38 1.530(4) . ?
C35 C36 1.530(5) . ?
C39 C42A 1.488(7) . ?
C39 C41 1.491(7) . ?
C39 C40A 1.501(8) . ?
C39 C40 1.513(8) . ?
C39 C42 1.576(8) . ?
C39 C41A 1.593(8) . ?
C43 C44 1.418(4) . ?
C43 C48 1.423(4) . ?
C44 C45 1.389(4) . ?
C44 C49 1.541(4) . ?
C45 C46 1.378(5) . ?
C46 C47 1.380(5) . ?
C46 C53 1.515(4) . ?
C47 C48 1.397(4) . ?
C48 C54 1.539(4) . ?
C49 C51 1.530(5) . ?
C49 C50 1.542(4) . ?
C49 C52 1.542(4) . ?
C54 C55 1.531(5) . ?
C54 C56 1.532(5) . ?
C54 C57 1.539(5) . ?
O5 C61 1.413(9) . ?
O5 C58 1.463(9) . ?
C58 C59 1.548(9) . ?
C59 C60 1.565(8) . ?
C60 C61 1.526(9) . ?
O5A C61A 1.403(10) . ?
O5A C58A 1.425(9) . ?
C58A C59A 1.550(9) . ?
C59A C60A 1.559(9) . ?
C60A C61A 1.528(10) . ?
C1S C2S 1.491(17) . ?
C2S C3S 1.542(17) . ?
C3S C4S 1.466(14) . ?
C4S C5S 1.545(17) . ?
C5S C6S 1.468(16) . ?

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
O4 Sc1 O2 125.62(9) . . ?
O4 Sc1 O3 93.63(8) . . ?
O2 Sc1 O3 91.34(8) . . ?
O4 Sc1 N2 135.19(9) . . ?
O2 Sc1 N2 98.87(8) . . ?
O3 Sc1 N2 78.78(8) . . ?
O4 Sc1 N1 88.91(8) . . ?
O2 Sc1 N1 76.85(8) . . ?
O3 Sc1 N1 166.95(9) . . ?
N2 Sc1 N1 108.19(8) . . ?
O4 Sc1 O1 89.35(7) . . ?
O2 Sc1 O1 126.86(7) . . ?
O3 Sc1 O1 128.81(8) . . ?
N2 Sc1 O1 64.26(7) . . ?
N1 Sc1 O1 63.94(7) . . ?
C19 N1 C2 117.8(2) . . ?
C19 N1 Sc1 127.43(19) . . ?
C2 N1 Sc1 114.67(18) . . ?
C34 N2 C8 115.9(2) . . ?
C34 N2 Sc1 127.60(18) . . ?
C8 N2 Sc1 116.44(17) . . ?
C7 O1 C1 116.1(2) . . ?
C7 O1 Sc1 107.74(15) . . ?
C1 O1 Sc1 109.03(15) . . ?
C13 O2 Sc1 145.94(17) . . ?
C28 O3 Sc1 142.55(17) . . ?
C43 O4 Sc1 155.23(17) . . ?
C6 C1 C2 122.6(3) . . ?
C6 C1 O1 121.6(3) . . ?
C2 C1 O1 115.8(2) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 N1 116.1(3) . . ?
C3 C2 N1 125.5(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 120.5(3) . . ?
C6 C5 C4 120.2(3) . . ?
C1 C6 C5 118.6(3) . . ?
C12 C7 C8 121.2(3) . . ?
C12 C7 O1 123.9(3) . . ?
C8 C7 O1 114.8(2) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 N2 124.9(2) . . ?
C7 C8 N2 115.6(2) . . ?
C8 C9 C10 119.2(3) . . ?
C11 C10 C9 120.7(3) . . ?
C10 C11 C12 120.8(3) . . ?
C11 C12 C7 118.6(3) . . ?
O2 C13 C18 119.8(2) . . ?
O2 C13 C14 122.2(2) . . ?
C18 C13 C14 117.9(3) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C20 121.4(3) . . ?
C13 C14 C20 120.6(3) . . ?
C14 C15 C16 125.3(3) . . ?
C17 C16 C15 115.6(3) . . ?
C17 C16 C24 122.1(3) . . ?
C15 C16 C24 122.3(3) . . ?
C16 C17 C18 122.9(3) . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 C19 117.8(3) . . ?
C13 C18 C19 122.0(3) . . ?
N1 C19 C18 127.8(3) . . ?
C22 C20 C14 111.5(3) . . ?
C22 C20 C21 110.7(3) . . ?
C14 C20 C21 108.5(2) . . ?
C22 C20 C23 107.5(3) . . ?
C14 C20 C23 112.4(3) . . ?
C21 C20 C23 106.1(3) . . ?
C26A C24 C25 123.8(7) . . ?
C26A C24 C26 24.8(6) . . ?
C25 C24 C26 114.1(7) . . ?
C26A C24 C25A 110.2(6) . . ?
C25 C24 C25A 24.2(6) . . ?
C26 C24 C25A 93.8(7) . . ?
C26A C24 C16 114.6(5) . . ?
C25 C24 C16 114.9(5) . . ?
C26 C24 C16 106.6(5) . . ?
C25A C24 C16 111.7(5) . . ?
C26A C24 C27A 105.2(6) . . ?
C25 C24 C27A 84.6(6) . . ?
C26 C24 C27A 129.2(6) . . ?
C25A C24 C27A 108.1(6) . . ?
C16 C24 C27A 106.5(4) . . ?
C26A C24 C27 82.2(6) . . ?
C25 C24 C27 103.8(6) . . ?
C26 C24 C27 106.9(6) . . ?
C25A C24 C27 124.6(7) . . ?
C16 C24 C27 110.3(5) . . ?
C27A C24 C27 24.2(5) . . ?
O3 C28 C33 119.8(2) . . ?
O3 C28 C29 122.6(2) . . ?
C33 C28 C29 117.6(3) . . ?
C30 C29 C28 117.2(3) . . ?
C30 C29 C35 121.6(3) . . ?
C28 C29 C35 121.2(3) . . ?
C29 C30 C31 126.4(3) . . ?
C32 C31 C30 115.6(3) . . ?
C32 C31 C39 121.8(3) . . ?
C30 C31 C39 122.5(3) . . ?
C31 C32 C33 122.2(3) . . ?
C32 C33 C28 121.0(3) . . ?
C32 C33 C34 116.4(3) . . ?
C28 C33 C34 122.5(3) . . ?
N2 C34 C33 128.0(3) . . ?
C37 C35 C38 107.8(3) . . ?
C37 C35 C36 109.7(3) . . ?
C38 C35 C36 107.2(3) . . ?
C37 C35 C29 109.3(3) . . ?
C38 C35 C29 112.1(3) . . ?
C36 C35 C29 110.7(3) . . ?
C42A C39 C41 61.7(6) . . ?
C42A C39 C40A 116.1(6) . . ?
C41 C39 C40A 126.7(7) . . ?
C42A C39 C40 134.7(6) . . ?
C41 C39 C40 116.8(6) . . ?
C40A C39 C40 24.0(7) . . ?
C42A C39 C31 110.9(4) . . ?
C41 C39 C31 114.2(4) . . ?
C40A C39 C31 114.9(5) . . ?
C40 C39 C31 109.7(5) . . ?
C42A C39 C42 44.8(5) . . ?
C41 C39 C42 104.4(6) . . ?
C40A C39 C42 80.7(6) . . ?
C40 C39 C42 104.5(6) . . ?
C31 C39 C42 106.0(4) . . ?
C42A C39 C41A 102.5(6) . . ?
C41 C39 C41A 41.7(5) . . ?
C40A C39 C41A 102.6(6) . . ?
C40 C39 C41A 82.7(6) . . ?
C31 C39 C41A 108.5(4) . . ?
C42 C39 C41A 139.7(5) . . ?
O4 C43 C44 119.5(3) . . ?
O4 C43 C48 120.4(3) . . ?
C44 C43 C48 120.1(3) . . ?
C45 C44 C43 117.7(3) . . ?
C45 C44 C49 119.4(3) . . ?
C43 C44 C49 122.8(3) . . ?
C46 C45 C44 123.7(3) . . ?
C45 C46 C47 117.5(3) . . ?
C45 C46 C53 121.7(3) . . ?
C47 C46 C53 120.8(3) . . ?
C46 C47 C48 123.1(3) . . ?
C47 C48 C43 117.8(3) . . ?
C47 C48 C54 119.1(3) . . ?
C43 C48 C54 123.0(3) . . ?
C51 C49 C44 110.1(3) . . ?
C51 C49 C50 111.5(3) . . ?
C44 C49 C50 109.3(3) . . ?
C51 C49 C52 106.2(3) . . ?
C44 C49 C52 113.6(3) . . ?
C50 C49 C52 106.0(3) . . ?
C55 C54 C56 107.7(3) . . ?
C55 C54 C57 106.0(3) . . ?
C56 C54 C57 110.0(3) . . ?
C55 C54 C48 112.8(3) . . ?
C56 C54 C48 107.7(3) . . ?
C57 C54 C48 112.5(3) . . ?
C61 O5 C58 106.0(7) . . ?
O5 C58 C59 105.3(7) . . ?
C58 C59 C60 103.9(5) . . ?
C61 C60 C59 103.3(5) . . ?
O5 C61 C60 109.7(6) . . ?
C61A O5A C58A 112.3(9) . . ?
O5A C58A C59A 107.3(7) . . ?
C58A C59A C60A 103.1(6) . . ?
C61A C60A C59A 106.4(6) . . ?
O5A C61A C60A 107.5(7) . . ?
C1S C2S C3S 110(2) . . ?
C4S C3S C2S 114.5(19) . . ?
C3S C4S C5S 105.1(17) . . ?
C6S C5S C4S 101.8(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Sc1 N1 C19 -123.8(2) . . . . ?
O2 Sc1 N1 C19 3.2(2) . . . . ?
O3 Sc1 N1 C19 -22.4(5) . . . . ?
N2 Sc1 N1 C19 98.4(2) . . . . ?
O1 Sc1 N1 C19 146.4(3) . . . . ?
O4 Sc1 N1 C2 52.12(19) . . . . ?
O2 Sc1 N1 C2 179.18(19) . . . . ?
O3 Sc1 N1 C2 153.6(3) . . . . ?
N2 Sc1 N1 C2 -85.67(19) . . . . ?
O1 Sc1 N1 C2 -37.70(17) . . . . ?
O4 Sc1 N2 C34 79.3(3) . . . . ?
O2 Sc1 N2 C34 -94.1(2) . . . . ?
O3 Sc1 N2 C34 -4.5(2) . . . . ?
N1 Sc1 N2 C34 -173.1(2) . . . . ?
O1 Sc1 N2 C34 139.1(3) . . . . ?
O4 Sc1 N2 C8 -97.6(2) . . . . ?
O2 Sc1 N2 C8 88.94(19) . . . . ?
O3 Sc1 N2 C8 178.5(2) . . . . ?
N1 Sc1 N2 C8 10.0(2) . . . . ?
O1 Sc1 N2 C8 -37.85(17) . . . . ?
O4 Sc1 O1 C7 179.10(17) . . . . ?
O2 Sc1 O1 C7 -44.88(19) . . . . ?
O3 Sc1 O1 C7 84.96(18) . . . . ?
N2 Sc1 O1 C7 36.63(16) . . . . ?
N1 Sc1 O1 C7 -91.79(17) . . . . ?
O4 Sc1 O1 C1 -54.16(17) . . . . ?
O2 Sc1 O1 C1 81.85(18) . . . . ?
O3 Sc1 O1 C1 -148.31(17) . . . . ?
N2 Sc1 O1 C1 163.37(19) . . . . ?
N1 Sc1 O1 C1 34.94(17) . . . . ?
O4 Sc1 O2 C13 74.2(3) . . . . ?
O3 Sc1 O2 C13 169.6(3) . . . . ?
N2 Sc1 O2 C13 -111.5(3) . . . . ?
N1 Sc1 O2 C13 -4.8(3) . . . . ?
O1 Sc1 O2 C13 -47.2(3) . . . . ?
O4 Sc1 O3 C28 -124.3(3) . . . . ?
O2 Sc1 O3 C28 109.9(3) . . . . ?
N2 Sc1 O3 C28 11.1(3) . . . . ?
N1 Sc1 O3 C28 134.8(4) . . . . ?
O1 Sc1 O3 C28 -32.2(3) . . . . ?
O2 Sc1 O4 C43 77.7(5) . . . . ?
O3 Sc1 O4 C43 -16.6(5) . . . . ?
N2 Sc1 O4 C43 -94.3(5) . . . . ?
N1 Sc1 O4 C43 150.6(5) . . . . ?
O1 Sc1 O4 C43 -145.4(5) . . . . ?
C7 O1 C1 C6 -90.2(3) . . . . ?
Sc1 O1 C1 C6 148.0(2) . . . . ?
C7 O1 C1 C2 92.4(3) . . . . ?
Sc1 O1 C1 C2 -29.4(3) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
O1 C1 C2 C3 175.8(3) . . . . ?
C6 C1 C2 N1 -179.9(3) . . . . ?
O1 C1 C2 N1 -2.6(4) . . . . ?
C19 N1 C2 C1 -145.1(3) . . . . ?
Sc1 N1 C2 C1 38.6(3) . . . . ?
C19 N1 C2 C3 36.6(4) . . . . ?
Sc1 N1 C2 C3 -139.7(3) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
N1 C2 C3 C4 179.9(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
O1 C1 C6 C5 -177.4(3) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C1 O1 C7 C12 28.8(4) . . . . ?
Sc1 O1 C7 C12 151.3(3) . . . . ?
C1 O1 C7 C8 -154.8(2) . . . . ?
Sc1 O1 C7 C8 -32.2(3) . . . . ?
C12 C7 C8 C9 -1.9(4) . . . . ?
O1 C7 C8 C9 -178.4(3) . . . . ?
C12 C7 C8 N2 178.5(3) . . . . ?
O1 C7 C8 N2 2.0(4) . . . . ?
C34 N2 C8 C9 39.7(4) . . . . ?
Sc1 N2 C8 C9 -143.0(2) . . . . ?
C34 N2 C8 C7 -140.7(3) . . . . ?
Sc1 N2 C8 C7 36.6(3) . . . . ?
C7 C8 C9 C10 2.2(4) . . . . ?
N2 C8 C9 C10 -178.2(3) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C8 C7 C12 C11 0.5(5) . . . . ?
O1 C7 C12 C11 176.7(3) . . . . ?
Sc1 O2 C13 C18 4.2(5) . . . . ?
Sc1 O2 C13 C14 -176.2(2) . . . . ?
O2 C13 C14 C15 -178.7(3) . . . . ?
C18 C13 C14 C15 0.8(4) . . . . ?
O2 C13 C14 C20 3.0(4) . . . . ?
C18 C13 C14 C20 -177.5(2) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C20 C14 C15 C16 177.9(3) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C14 C15 C16 C24 180.0(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C24 C16 C17 C18 179.9(3) . . . . ?
C16 C17 C18 C13 0.8(4) . . . . ?
C16 C17 C18 C19 179.6(3) . . . . ?
O2 C13 C18 C17 178.6(3) . . . . ?
C14 C13 C18 C17 -1.0(4) . . . . ?
O2 C13 C18 C19 -0.3(4) . . . . ?
C14 C13 C18 C19 -179.8(3) . . . . ?
C2 N1 C19 C18 -178.2(3) . . . . ?
Sc1 N1 C19 C18 -2.3(4) . . . . ?
C17 C18 C19 N1 -178.7(3) . . . . ?
C13 C18 C19 N1 0.1(5) . . . . ?
C15 C14 C20 C22 122.7(3) . . . . ?
C13 C14 C20 C22 -59.1(4) . . . . ?
C15 C14 C20 C21 -115.2(3) . . . . ?
C13 C14 C20 C21 63.1(4) . . . . ?
C15 C14 C20 C23 1.8(4) . . . . ?
C13 C14 C20 C23 -179.9(3) . . . . ?
C17 C16 C24 C26A -45.1(7) . . . . ?
C15 C16 C24 C26A 135.1(6) . . . . ?
C17 C16 C24 C25 162.4(6) . . . . ?
C15 C16 C24 C25 -17.4(7) . . . . ?
C17 C16 C24 C26 -70.2(6) . . . . ?
C15 C16 C24 C26 110.0(6) . . . . ?
C17 C16 C24 C25A -171.4(5) . . . . ?
C15 C16 C24 C25A 8.8(6) . . . . ?
C17 C16 C24 C27A 70.7(5) . . . . ?
C15 C16 C24 C27A -109.1(5) . . . . ?
C17 C16 C24 C27 45.5(6) . . . . ?
C15 C16 C24 C27 -134.3(5) . . . . ?
Sc1 O3 C28 C33 -11.6(5) . . . . ?
Sc1 O3 C28 C29 167.8(2) . . . . ?
O3 C28 C29 C30 -178.6(3) . . . . ?
C33 C28 C29 C30 0.8(4) . . . . ?
O3 C28 C29 C35 0.9(5) . . . . ?
C33 C28 C29 C35 -179.7(3) . . . . ?
C28 C29 C30 C31 -1.0(5) . . . . ?
C35 C29 C30 C31 179.5(3) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C29 C30 C31 C39 177.8(3) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C39 C31 C32 C33 -177.2(3) . . . . ?
C31 C32 C33 C28 -0.1(5) . . . . ?
C31 C32 C33 C34 177.1(3) . . . . ?
O3 C28 C33 C32 179.1(3) . . . . ?
C29 C28 C33 C32 -0.3(4) . . . . ?
O3 C28 C33 C34 2.1(4) . . . . ?
C29 C28 C33 C34 -177.3(3) . . . . ?
C8 N2 C34 C33 177.7(3) . . . . ?
Sc1 N2 C34 C33 0.7(4) . . . . ?
C32 C33 C34 N2 -175.2(3) . . . . ?
C28 C33 C34 N2 2.0(5) . . . . ?
C30 C29 C35 C37 -118.1(4) . . . . ?
C28 C29 C35 C37 62.4(4) . . . . ?
C30 C29 C35 C38 1.4(5) . . . . ?
C28 C29 C35 C38 -178.1(3) . . . . ?
C30 C29 C35 C36 121.0(3) . . . . ?
C28 C29 C35 C36 -58.5(4) . . . . ?
C32 C31 C39 C42A 59.9(6) . . . . ?
C30 C31 C39 C42A -117.1(6) . . . . ?
C32 C31 C39 C41 -7.4(7) . . . . ?
C30 C31 C39 C41 175.5(6) . . . . ?
C32 C31 C39 C40A -166.1(6) . . . . ?
C30 C31 C39 C40A 16.9(7) . . . . ?
C32 C31 C39 C40 -140.7(6) . . . . ?
C30 C31 C39 C40 42.2(7) . . . . ?
C32 C31 C39 C42 106.9(5) . . . . ?
C30 C31 C39 C42 -70.1(5) . . . . ?
C32 C31 C39 C41A -52.0(6) . . . . ?
C30 C31 C39 C41A 131.0(5) . . . . ?
Sc1 O4 C43 C44 -85.7(5) . . . . ?
Sc1 O4 C43 C48 94.2(5) . . . . ?
O4 C43 C44 C45 176.0(2) . . . . ?
C48 C43 C44 C45 -3.9(4) . . . . ?
O4 C43 C44 C49 -3.5(4) . . . . ?
C48 C43 C44 C49 176.6(3) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C49 C44 C45 C46 180.0(3) . . . . ?
C44 C45 C46 C47 1.9(5) . . . . ?
C44 C45 C46 C53 179.4(3) . . . . ?
C45 C46 C47 C48 -0.8(5) . . . . ?
C53 C46 C47 C48 -178.3(3) . . . . ?
C46 C47 C48 C43 -2.5(4) . . . . ?
C46 C47 C48 C54 173.7(3) . . . . ?
O4 C43 C48 C47 -175.0(2) . . . . ?
C44 C43 C48 C47 4.9(4) . . . . ?
O4 C43 C48 C54 9.0(4) . . . . ?
C44 C43 C48 C54 -171.1(3) . . . . ?
C45 C44 C49 C51 124.7(3) . . . . ?
C43 C44 C49 C51 -55.8(4) . . . . ?
C45 C44 C49 C50 -112.6(3) . . . . ?
C43 C44 C49 C50 66.9(4) . . . . ?
C45 C44 C49 C52 5.7(4) . . . . ?
C43 C44 C49 C52 -174.8(3) . . . . ?
C47 C48 C54 C55 4.5(4) . . . . ?
C43 C48 C54 C55 -179.6(3) . . . . ?
C47 C48 C54 C56 -114.2(3) . . . . ?
C43 C48 C54 C56 61.8(4) . . . . ?
C47 C48 C54 C57 124.3(3) . . . . ?
C43 C48 C54 C57 -59.7(4) . . . . ?
C61 O5 C58 C59 35.3(18) . . . . ?
O5 C58 C59 C60 -26(2) . . . . ?
C58 C59 C60 C61 8(2) . . . . ?
C58 O5 C61 C60 -31(2) . . . . ?
C59 C60 C61 O5 14(2) . . . . ?
C61A O5A C58A C59A -20(4) . . . . ?
O5A C58A C59A C60A 16(4) . . . . ?
C58A C59A C60A C61A -7(4) . . . . ?
C58A O5A C61A C60A 15(4) . . . . ?
C59A C60A C61A O5A -4(4) . . . . ?
C1S C2S C3S C4S -158(2) . . . . ?
C2S C3S C4S C5S -120(2) . . . . ?
C3S C4S C5S C6S 174.7(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: terahydrofuran/hexane'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g140228a
_audit_block_doi                 10.5517/cc149j0z
_database_code_depnum_ccdc_archive 'CCDC 1051830'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H73 N2 O4 Yb, C4H8O, 0.5(C7H8)'
_chemical_formula_sum            'C64.50 H85 N2 O5 Yb'
_chemical_formula_weight         1141.39

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'

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                   13.1060(3)
_cell_length_b                   19.8031(4)
_cell_length_c                   24.2374(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0929(18)
_cell_angle_gamma                90.00
_cell_volume                     6127.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    12844
_cell_measurement_theta_min      3.4730
_cell_measurement_theta_max      29.8670

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40384
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         26.37
_reflns_number_total             12514
_reflns_number_gt                10276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.0388P)²+10.0041P] 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         12514
_refine_ls_number_parameters     617
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.003
_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 0.070863(11) 0.776974(8) 0.032584(6) 0.02183(6) Uani 1 1 d . . .
N1 N 0.1236(2) 0.71419(15) -0.04261(13) 0.0256(7) Uani 1 1 d . . .
N2 N -0.0483(2) 0.86504(15) -0.00639(12) 0.0239(6) Uani 1 1 d . . .
O1 O -0.07524(19) 0.74343(13) -0.04925(11) 0.0262(6) Uani 1 1 d . . .
O2 O 0.21526(19) 0.81827(14) 0.02555(11) 0.0297(6) Uani 1 1 d . . .
O3 O 0.06666(19) 0.84070(13) 0.10292(10) 0.0284(6) Uani 1 1 d . . .
O4 O 0.0494(2) 0.68891(13) 0.07455(11) 0.0311(6) Uani 1 1 d . . .
C1 C -0.0546(3) 0.67954(19) -0.07040(16) 0.0285(8) Uani 1 1 d . . .
C2 C 0.0497(3) 0.6637(2) -0.06658(16) 0.0291(8) Uani 1 1 d . . .
C3 C 0.0736(3) 0.5993(2) -0.08241(18) 0.0387(10) Uani 1 1 d . . .
H3 H 0.1439 0.5866 -0.0790 0.046 Uiso 1 1 calc R . .
C4 C -0.0055(4) 0.5538(2) -0.1032(2) 0.0476(12) Uani 1 1 d . . .
H4 H 0.0111 0.5104 -0.1140 0.057 Uiso 1 1 calc R . .
C5 C -0.1093(4) 0.5718(2) -0.10809(19) 0.0452(11) Uani 1 1 d . . .
H5 H -0.1628 0.5409 -0.1231 0.054 Uiso 1 1 calc R . .
C6 C -0.1347(3) 0.6350(2) -0.09107(18) 0.0366(10) Uani 1 1 d . . .
H6 H -0.2049 0.6472 -0.0935 0.044 Uiso 1 1 calc R . .
C7 C -0.1022(3) 0.79609(19) -0.08929(15) 0.0254(8) Uani 1 1 d . . .
C8 C -0.0894(3) 0.86057(19) -0.06606(14) 0.0236(8) Uani 1 1 d . . .
C9 C -0.1146(3) 0.9157(2) -0.10207(16) 0.0312(9) Uani 1 1 d . . .
H9 H -0.1035 0.9598 -0.0876 0.037 Uiso 1 1 calc R . .
C10 C -0.1562(3) 0.9055(2) -0.15958(17) 0.0388(10) Uani 1 1 d . . .
H10 H -0.1744 0.9428 -0.1838 0.047 Uiso 1 1 calc R . .
C11 C -0.1708(3) 0.8410(2) -0.18119(17) 0.0425(11) Uani 1 1 d . . .
H11 H -0.1996 0.8345 -0.2200 0.051 Uiso 1 1 calc R . .
C12 C -0.1431(3) 0.7855(2) -0.14602(17) 0.0345(9) Uani 1 1 d . . .
H12 H -0.1522 0.7415 -0.1607 0.041 Uiso 1 1 calc R . .
C13 C 0.2953(3) 0.81287(19) 0.00155(15) 0.0256(8) Uani 1 1 d . . .
C14 C 0.3851(3) 0.8552(2) 0.01766(16) 0.0283(8) Uani 1 1 d . . .
C15 C 0.4637(3) 0.8482(2) -0.01180(18) 0.0341(9) Uani 1 1 d . . .
H15 H 0.5224 0.8767 -0.0014 0.041 Uiso 1 1 calc R . .
C16 C 0.4627(3) 0.8025(2) -0.05540(18) 0.0351(9) Uani 1 1 d . A .
C17 C 0.3777(3) 0.7610(2) -0.06946(18) 0.0347(9) Uani 1 1 d . . .
H17 H 0.3747 0.7291 -0.0985 0.042 Uiso 1 1 calc R . .
C18 C 0.2942(3) 0.7644(2) -0.04183(16) 0.0285(8) Uani 1 1 d . . .
C19 C 0.2088(3) 0.7187(2) -0.06105(16) 0.0302(8) Uani 1 1 d . . .
H19 H 0.2153 0.6887 -0.0902 0.036 Uiso 1 1 calc R . .
C20 C 0.3947(3) 0.9052(2) 0.06691(17) 0.0329(9) Uani 1 1 d . . .
C21 C 0.3050(4) 0.9565(2) 0.0545(2) 0.0562(14) Uani 1 1 d . . .
H21A H 0.3073 0.9813 0.0202 0.084 Uiso 1 1 calc R . .
H21B H 0.3124 0.9878 0.0859 0.084 Uiso 1 1 calc R . .
H21C H 0.2386 0.9330 0.0493 0.084 Uiso 1 1 calc R . .
C22 C 0.3944(4) 0.8662(3) 0.12103(19) 0.0531(13) Uani 1 1 d . . .
H22A H 0.3305 0.8399 0.1159 0.080 Uiso 1 1 calc R . .
H22B H 0.3980 0.8977 0.1521 0.080 Uiso 1 1 calc R . .
H22C H 0.4545 0.8363 0.1296 0.080 Uiso 1 1 calc R . .
C23 C 0.4967(3) 0.9457(3) 0.0777(2) 0.0471(12) Uani 1 1 d . . .
H23A H 0.5559 0.9151 0.0869 0.071 Uiso 1 1 calc R . .
H23B H 0.4989 0.9766 0.1090 0.071 Uiso 1 1 calc R . .
H23C H 0.5001 0.9711 0.0439 0.071 Uiso 1 1 calc R . .
C24 C 0.5525(4) 0.7990(2) -0.0858(2) 0.0530(13) Uani 1 1 d DU . .
C25 C 0.6442(9) 0.8439(7) -0.0592(6) 0.0904(18) Uani 0.50 1 d PDU A 1
H25A H 0.6989 0.8394 -0.0800 0.136 Uiso 0.50 1 calc PR A 1
H25B H 0.6711 0.8305 -0.0201 0.136 Uiso 0.50 1 calc PR A 1
H25C H 0.6211 0.8905 -0.0605 0.136 Uiso 0.50 1 calc PR A 1
C26 C 0.5080(10) 0.8217(8) -0.1480(4) 0.0904(18) Uani 0.50 1 d PDU A 1
H26A H 0.4502 0.7925 -0.1654 0.136 Uiso 0.50 1 calc PR A 1
H26B H 0.5626 0.8188 -0.1691 0.136 Uiso 0.50 1 calc PR A 1
H26C H 0.4834 0.8679 -0.1484 0.136 Uiso 0.50 1 calc PR A 1
C27 C 0.5808(12) 0.7274(5) -0.0991(8) 0.0904(18) Uani 0.50 1 d PDU A 1
H27A H 0.5173 0.7021 -0.1143 0.136 Uiso 0.50 1 calc PR A 1
H27B H 0.6193 0.7059 -0.0647 0.136 Uiso 0.50 1 calc PR A 1
H27C H 0.6239 0.7286 -0.1268 0.136 Uiso 0.50 1 calc PR A 1
C25A C 0.6040(11) 0.8672(5) -0.0897(7) 0.0904(18) Uani 0.50 1 d PDU A 2
H25D H 0.5506 0.9005 -0.1047 0.136 Uiso 0.50 1 calc PR A 2
H25E H 0.6523 0.8636 -0.1146 0.136 Uiso 0.50 1 calc PR A 2
H25F H 0.6420 0.8810 -0.0523 0.136 Uiso 0.50 1 calc PR A 2
C26A C 0.5130(10) 0.7812(8) -0.1488(4) 0.0904(18) Uani 0.50 1 d PDU A 2
H26D H 0.4696 0.8176 -0.1680 0.136 Uiso 0.50 1 calc PR A 2
H26E H 0.4722 0.7399 -0.1523 0.136 Uiso 0.50 1 calc PR A 2
H26F H 0.5724 0.7748 -0.1660 0.136 Uiso 0.50 1 calc PR A 2
C27A C 0.6213(10) 0.7403(6) -0.0619(7) 0.0904(18) Uani 0.50 1 d PDU A 2
H27D H 0.6792 0.7371 -0.0806 0.136 Uiso 0.50 1 calc PR A 2
H27E H 0.5808 0.6989 -0.0680 0.136 Uiso 0.50 1 calc PR A 2
H27F H 0.6485 0.7470 -0.0216 0.136 Uiso 0.50 1 calc PR A 2
C28 C 0.0152(3) 0.88979(19) 0.11999(15) 0.0259(8) Uani 1 1 d . . .
C29 C 0.0282(3) 0.9064(2) 0.17849(16) 0.0289(8) Uani 1 1 d . . .
C30 C -0.0295(3) 0.9594(2) 0.19251(17) 0.0341(9) Uani 1 1 d . . .
H30 H -0.0203 0.9700 0.2311 0.041 Uiso 1 1 calc R . .
C31 C -0.1012(3) 0.9988(2) 0.15342(17) 0.0329(9) Uani 1 1 d . B .
C32 C -0.1144(3) 0.9813(2) 0.09761(17) 0.0333(9) Uani 1 1 d . . .
H32 H -0.1622 1.0059 0.0702 0.040 Uiso 1 1 calc R . .
C33 C -0.0588(3) 0.9278(2) 0.07982(16) 0.0278(8) Uani 1 1 d . . .
C34 C -0.0839(3) 0.91320(19) 0.02017(15) 0.0271(8) Uani 1 1 d . . .
H34 H -0.1324 0.9425 -0.0025 0.032 Uiso 1 1 calc R . .
C35 C 0.1052(3) 0.8662(2) 0.22438(16) 0.0346(9) Uani 1 1 d . . .
C36 C 0.1041(4) 0.8907(3) 0.28408(18) 0.0574(14) Uani 1 1 d . . .
H36A H 0.1231 0.9381 0.2876 0.086 Uiso 1 1 calc R . .
H36B H 0.1539 0.8647 0.3116 0.086 Uiso 1 1 calc R . .
H36C H 0.0344 0.8849 0.2908 0.086 Uiso 1 1 calc R . .
C37 C 0.2169(4) 0.8756(3) 0.2156(2) 0.0578(14) Uani 1 1 d . . .
H37A H 0.2363 0.9229 0.2202 0.087 Uiso 1 1 calc R . .
H37B H 0.2196 0.8608 0.1778 0.087 Uiso 1 1 calc R . .
H37C H 0.2654 0.8489 0.2434 0.087 Uiso 1 1 calc R . .
C38 C 0.0776(4) 0.7914(2) 0.22150(19) 0.0500(12) Uani 1 1 d . . .
H38A H 0.1287 0.7670 0.2497 0.075 Uiso 1 1 calc R . .
H38B H 0.0782 0.7741 0.1841 0.075 Uiso 1 1 calc R . .
H38C H 0.0084 0.7853 0.2288 0.075 Uiso 1 1 calc R . .
C39 C -0.1621(3) 1.0577(2) 0.17139(18) 0.0437(11) Uani 1 1 d D . .
C40 C -0.1585(10) 1.1198(6) 0.1345(6) 0.0753(18) Uani 0.50 1 d PD B 1
H40A H -0.0867 1.1355 0.1401 0.113 Uiso 0.50 1 calc PR B 1
H40B H -0.2014 1.1553 0.1449 0.113 Uiso 0.50 1 calc PR B 1
H40C H -0.1849 1.1081 0.0950 0.113 Uiso 0.50 1 calc PR B 1
C41 C -0.1111(10) 1.0827(8) 0.2307(4) 0.0753(18) Uani 0.50 1 d PD B 1
H41A H -0.0397 1.0967 0.2319 0.113 Uiso 0.50 1 calc PR B 1
H41B H -0.1106 1.0466 0.2578 0.113 Uiso 0.50 1 calc PR B 1
H41C H -0.1505 1.1207 0.2403 0.113 Uiso 0.50 1 calc PR B 1
C42 C -0.2733(7) 1.0336(6) 0.1647(6) 0.0753(18) Uani 0.50 1 d PD B 1
H42A H -0.3153 1.0695 0.1755 0.113 Uiso 0.50 1 calc PR B 1
H42B H -0.2745 0.9946 0.1888 0.113 Uiso 0.50 1 calc PR B 1
H42C H -0.3018 1.0212 0.1255 0.113 Uiso 0.50 1 calc PR B 1
C40A C -0.1233(10) 1.1238(6) 0.1486(6) 0.0753(18) Uani 0.50 1 d PD B 2
H40D H -0.0495 1.1300 0.1655 0.113 Uiso 0.50 1 calc PR B 2
H40E H -0.1627 1.1617 0.1583 0.113 Uiso 0.50 1 calc PR B 2
H40F H -0.1337 1.1209 0.1077 0.113 Uiso 0.50 1 calc PR B 2
C41A C -0.1469(10) 1.0674(9) 0.2344(4) 0.0753(18) Uani 0.50 1 d PD B 2
H41D H -0.0726 1.0669 0.2520 0.113 Uiso 0.50 1 calc PR B 2
H41E H -0.1814 1.0311 0.2500 0.113 Uiso 0.50 1 calc PR B 2
H41F H -0.1768 1.1103 0.2418 0.113 Uiso 0.50 1 calc PR B 2
C42A C -0.2756(7) 1.0593(7) 0.1396(6) 0.0753(18) Uani 0.50 1 d PD B 2
H42D H -0.2799 1.0532 0.0995 0.113 Uiso 0.50 1 calc PR B 2
H42E H -0.3061 1.1025 0.1458 0.113 Uiso 0.50 1 calc PR B 2
H42F H -0.3137 1.0234 0.1533 0.113 Uiso 0.50 1 calc PR B 2
C43 C 0.0507(3) 0.64859(19) 0.11953(16) 0.0290(8) Uani 1 1 d . . .
C44 C 0.1458(3) 0.61707(19) 0.14760(16) 0.0287(8) Uani 1 1 d . . .
C45 C 0.1454(3) 0.5787(2) 0.19581(16) 0.0323(9) Uani 1 1 d . . .
H45 H 0.2082 0.5582 0.2148 0.039 Uiso 1 1 calc R . .
C46 C 0.0570(4) 0.5693(2) 0.21707(17) 0.0381(10) Uani 1 1 d . . .
C47 C -0.0354(3) 0.5986(2) 0.18764(17) 0.0373(10) Uani 1 1 d . . .
H47 H -0.0964 0.5922 0.2013 0.045 Uiso 1 1 calc R . .
C48 C -0.0421(3) 0.6370(2) 0.13875(17) 0.0329(9) Uani 1 1 d . . .
C49 C 0.2468(3) 0.6252(2) 0.12662(18) 0.0367(10) Uani 1 1 d . . .
C50 C 0.3379(3) 0.5828(3) 0.1608(2) 0.0495(12) Uani 1 1 d . . .
H50A H 0.3529 0.5968 0.2002 0.074 Uiso 1 1 calc R . .
H50B H 0.3996 0.5895 0.1456 0.074 Uiso 1 1 calc R . .
H50C H 0.3187 0.5354 0.1581 0.074 Uiso 1 1 calc R . .
C51 C 0.2301(4) 0.6014(3) 0.06482(19) 0.0486(12) Uani 1 1 d . . .
H51A H 0.2174 0.5531 0.0629 0.073 Uiso 1 1 calc R . .
H51B H 0.2921 0.6114 0.0508 0.073 Uiso 1 1 calc R . .
H51C H 0.1702 0.6246 0.0418 0.073 Uiso 1 1 calc R . .
C52 C 0.2837(4) 0.6993(3) 0.1333(2) 0.0534(13) Uani 1 1 d . . .
H52A H 0.2264 0.7288 0.1157 0.080 Uiso 1 1 calc R . .
H52B H 0.3417 0.7056 0.1150 0.080 Uiso 1 1 calc R . .
H52C H 0.3063 0.7102 0.1732 0.080 Uiso 1 1 calc R . .
C53 C 0.0595(4) 0.5261(3) 0.2685(2) 0.0549(13) Uani 1 1 d . . .
H53A H 0.0709 0.4793 0.2596 0.082 Uiso 1 1 calc R . .
H53B H -0.0066 0.5301 0.2798 0.082 Uiso 1 1 calc R . .
H53C H 0.1160 0.5410 0.2993 0.082 Uiso 1 1 calc R . .
C54 C -0.1499(3) 0.6618(3) 0.1051(2) 0.0448(11) Uani 1 1 d . . .
C55 C -0.2396(4) 0.6430(3) 0.1336(3) 0.0716(18) Uani 1 1 d . . .
H55A H -0.3054 0.6595 0.1107 0.107 Uiso 1 1 calc R . .
H55B H -0.2271 0.6634 0.1709 0.107 Uiso 1 1 calc R . .
H55C H -0.2429 0.5943 0.1371 0.107 Uiso 1 1 calc R . .
C56 C -0.1739(4) 0.6276(3) 0.0470(2) 0.0619(15) Uani 1 1 d . . .
H56A H -0.1189 0.6381 0.0275 0.093 Uiso 1 1 calc R . .
H56B H -0.2405 0.6440 0.0248 0.093 Uiso 1 1 calc R . .
H56C H -0.1777 0.5791 0.0518 0.093 Uiso 1 1 calc R . .
C57 C -0.1539(4) 0.7387(3) 0.0990(3) 0.0634(15) Uani 1 1 d . . .
H57A H -0.1043 0.7531 0.0772 0.095 Uiso 1 1 calc R . .
H57B H -0.1360 0.7593 0.1363 0.095 Uiso 1 1 calc R . .
H57C H -0.2240 0.7524 0.0797 0.095 Uiso 1 1 calc R . .
C1T C 0.4942(10) 0.5054(3) 0.9764(3) 0.379(10) Uiso 0.50 1 d PRD C -1
C2T C 0.5337(10) 0.5424(3) 1.0253(3) 0.379(10) Uiso 0.50 1 d PRD C -1
H2T H 0.5328 0.5898 1.0241 0.455 Uiso 0.50 1 calc PR D -1
C3T C 0.5745(10) 0.5092(3) 1.0761(3) 0.379(10) Uiso 0.50 1 d PRD C -1
H3T H 0.6012 0.5342 1.1092 0.455 Uiso 0.50 1 calc PR E -1
C4T C 0.5758(10) 0.4390(3) 1.0779(3) 0.379(10) Uiso 0.50 1 d PRD C -1
H4T H 0.6034 0.4166 1.1122 0.455 Uiso 0.50 1 calc PR F -1
C5T C 0.5363(10) 0.4020(3) 1.0290(3) 0.379(10) Uiso 0.50 1 d PRD C -1
H5T H 0.5372 0.3546 1.0303 0.455 Uiso 0.50 1 calc PR G -1
C6T C 0.4955(10) 0.4352(3) 0.9782(3) 0.379(10) Uiso 0.50 1 d PRD C -1
H6T H 0.4687 0.4102 0.9452 0.455 Uiso 0.50 1 calc PR H -1
C7T C 0.4498(10) 0.5415(3) 0.9212(3) 0.379(10) Uiso 0.50 1 d PRD C -1
H7T1 H 0.4361 0.5090 0.8904 0.568 Uiso 0.50 1 calc PR I -1
H7T2 H 0.4999 0.5747 0.9143 0.568 Uiso 0.50 1 calc PR J -1
H7T3 H 0.3851 0.5639 0.9234 0.568 Uiso 0.50 1 calc PR K -1
O5 O 0.1339(11) 0.7131(3) 0.7247(3) 0.280(15) Uiso 0.50 1 d PRD L 1
C58 C 0.0884(11) 0.6836(3) 0.7682(3) 0.224(5) Uiso 0.50 1 d PRD L 1
H58A H 0.0154 0.6704 0.7529 0.269 Uiso 0.50 1 calc PR M 1
H58B H 0.0913 0.7152 0.7996 0.269 Uiso 0.50 1 calc PR N 1
C59 C 0.1588(15) 0.6204(8) 0.7877(12) 0.224(5) Uiso 0.50 1 d PD L 1
H59A H 0.1432 0.5836 0.7600 0.269 Uiso 0.50 1 calc PR L 1
H59B H 0.1519 0.6041 0.8248 0.269 Uiso 0.50 1 calc PR L 1
C60 C 0.2717(12) 0.6524(13) 0.7904(12) 0.224(5) Uiso 0.50 1 d PD L 1
H60A H 0.3067 0.6642 0.8294 0.269 Uiso 0.50 1 calc PR L 1
H60B H 0.3163 0.6212 0.7751 0.269 Uiso 0.50 1 calc PR L 1
C61 C 0.2466(13) 0.7157(12) 0.7534(9) 0.224(5) Uiso 0.50 1 d PD L 1
H61A H 0.2612 0.7564 0.7769 0.269 Uiso 0.50 1 calc PR L 1
H61B H 0.2898 0.7169 0.7253 0.269 Uiso 0.50 1 calc PR L 1
O5A O 0.190(3) 0.7137(12) 0.7337(16) 0.55(4) Uiso 0.50 1 d PD O 2
C58A C 0.126(2) 0.7018(13) 0.7737(12) 0.224(5) Uiso 0.50 1 d PD O 2
H58C H 0.0642 0.6742 0.7581 0.269 Uiso 0.50 1 calc PR O 2
H58D H 0.1056 0.7436 0.7900 0.269 Uiso 0.50 1 calc PR O 2
C59A C 0.212(2) 0.6626(16) 0.8153(8) 0.224(5) Uiso 0.50 1 d PD O 2
H59C H 0.1821 0.6384 0.8432 0.269 Uiso 0.50 1 calc PR O 2
H59D H 0.2665 0.6934 0.8353 0.269 Uiso 0.50 1 calc PR O 2
C60A C 0.257(2) 0.6124(12) 0.7778(12) 0.224(5) Uiso 0.50 1 d PD O 2
H60C H 0.2234 0.5680 0.7764 0.269 Uiso 0.50 1 calc PR O 2
H60D H 0.3330 0.6073 0.7911 0.269 Uiso 0.50 1 calc PR O 2
C61A C 0.227(2) 0.6495(15) 0.7188(9) 0.224(5) Uiso 0.50 1 d PD O 2
H61C H 0.2888 0.6550 0.7024 0.269 Uiso 0.50 1 calc PR O 2
H61D H 0.1728 0.6249 0.6920 0.269 Uiso 0.50 1 calc PR O 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O4 2.070(3) . ?
Yb1 O2 2.104(2) . ?
Yb1 O3 2.132(2) . ?
Yb1 N2 2.389(3) . ?
Yb1 N1 2.432(3) . ?
Yb1 O1 2.514(2) . ?
N1 C19 1.296(5) . ?
N1 C2 1.422(5) . ?
N2 C34 1.295(5) . ?
N2 C8 1.427(4) . ?
O1 C7 1.414(5) . ?
O1 C1 1.414(5) . ?
O2 C13 1.314(4) . ?
O3 C28 1.303(4) . ?
O4 C43 1.348(5) . ?
C1 C6 1.376(5) . ?
C1 C2 1.385(5) . ?
C2 C3 1.389(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.381(6) . ?
C7 C12 1.374(5) . ?
C7 C8 1.390(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.392(5) . ?
C10 C11 1.378(6) . ?
C11 C12 1.387(6) . ?
C13 C18 1.421(5) . ?
C13 C14 1.426(5) . ?
C14 C15 1.387(5) . ?
C14 C20 1.534(5) . ?
C15 C16 1.389(6) . ?
C16 C17 1.365(6) . ?
C16 C24 1.525(6) . ?
C17 C18 1.408(5) . ?
C18 C19 1.433(5) . ?
C20 C22 1.523(6) . ?
C20 C23 1.530(5) . ?
C20 C21 1.531(6) . ?
C24 C27A 1.505(9) . ?
C24 C25 1.517(9) . ?
C24 C27 1.518(8) . ?
C24 C25A 1.523(9) . ?
C24 C26A 1.538(9) . ?
C24 C26 1.555(9) . ?
C28 C33 1.424(5) . ?
C28 C29 1.428(5) . ?
C29 C30 1.380(6) . ?
C29 C35 1.542(5) . ?
C30 C31 1.410(6) . ?
C31 C32 1.369(5) . ?
C31 C39 1.530(6) . ?
C32 C33 1.408(5) . ?
C33 C34 1.438(5) . ?
C35 C38 1.524(6) . ?
C35 C36 1.529(6) . ?
C35 C37 1.537(6) . ?
C39 C41A 1.508(9) . ?
C39 C42 1.508(8) . ?
C39 C42A 1.513(8) . ?
C39 C41 1.525(8) . ?
C39 C40 1.529(9) . ?
C39 C40A 1.550(9) . ?
C43 C48 1.416(6) . ?
C43 C44 1.421(5) . ?
C44 C45 1.395(5) . ?
C44 C49 1.531(6) . ?
C45 C46 1.383(6) . ?
C46 C47 1.385(6) . ?
C46 C53 1.507(6) . ?
C47 C48 1.395(6) . ?
C48 C54 1.542(6) . ?
C49 C51 1.538(6) . ?
C49 C50 1.539(6) . ?
C49 C52 1.543(6) . ?
C54 C56 1.529(7) . ?
C54 C57 1.530(7) . ?
C54 C55 1.538(7) . ?
C1T C6T 1.3900 . ?
C1T C2T 1.3906 . ?
C1T C7T 1.5125 . ?
C2T C3T 1.3900 . ?
C3T C4T 1.3899 . ?
C4T C5T 1.3900 . ?
C5T C6T 1.3906 . ?
O5 C58 1.4468 . ?
O5 C61 1.485(9) . ?
C58 C59 1.563(9) . ?
C59 C60 1.597(9) . ?
C60 C61 1.533(9) . ?
O5A C58A 1.433(10) . ?
O5A C61A 1.441(10) . ?
C58A C59A 1.538(10) . ?
C59A C60A 1.551(9) . ?
C60A C61A 1.576(10) . ?

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
O4 Yb1 O2 126.32(10) . . ?
O4 Yb1 O3 94.29(10) . . ?
O2 Yb1 O3 91.22(10) . . ?
O4 Yb1 N2 131.29(10) . . ?
O2 Yb1 N2 101.76(10) . . ?
O3 Yb1 N2 75.58(10) . . ?
O4 Yb1 N1 91.77(10) . . ?
O2 Yb1 N1 74.00(10) . . ?
O3 Yb1 N1 164.80(10) . . ?
N2 Yb1 N1 110.38(10) . . ?
O4 Yb1 O1 90.06(9) . . ?
O2 Yb1 O1 125.25(9) . . ?
O3 Yb1 O1 129.37(9) . . ?
N2 Yb1 O1 64.40(9) . . ?
N1 Yb1 O1 64.46(9) . . ?
C19 N1 C2 117.9(3) . . ?
C19 N1 Yb1 129.5(3) . . ?
C2 N1 Yb1 112.5(2) . . ?
C34 N2 C8 117.0(3) . . ?
C34 N2 Yb1 128.2(2) . . ?
C8 N2 Yb1 114.7(2) . . ?
C7 O1 C1 116.7(3) . . ?
C7 O1 Yb1 112.0(2) . . ?
C1 O1 Yb1 110.38(19) . . ?
C13 O2 Yb1 145.8(2) . . ?
C28 O3 Yb1 143.6(2) . . ?
C43 O4 Yb1 156.6(2) . . ?
C6 C1 C2 122.6(4) . . ?
C6 C1 O1 120.9(3) . . ?
C2 C1 O1 116.4(3) . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 N1 116.1(3) . . ?
C3 C2 N1 125.7(3) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 120.4(4) . . ?
C6 C5 C4 120.4(4) . . ?
C1 C6 C5 118.3(4) . . ?
C12 C7 C8 121.9(4) . . ?
C12 C7 O1 123.7(3) . . ?
C8 C7 O1 114.3(3) . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 N2 124.7(3) . . ?
C7 C8 N2 116.8(3) . . ?
C8 C9 C10 119.9(4) . . ?
C11 C10 C9 120.3(4) . . ?
C10 C11 C12 120.4(4) . . ?
C7 C12 C11 118.9(4) . . ?
O2 C13 C18 120.5(3) . . ?
O2 C13 C14 121.6(3) . . ?
C18 C13 C14 118.0(3) . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 C20 121.7(3) . . ?
C13 C14 C20 120.7(3) . . ?
C14 C15 C16 125.2(4) . . ?
C17 C16 C15 116.7(4) . . ?
C17 C16 C24 121.8(4) . . ?
C15 C16 C24 121.5(4) . . ?
C16 C17 C18 122.1(4) . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 C19 116.6(4) . . ?
C13 C18 C19 123.0(3) . . ?
N1 C19 C18 127.0(4) . . ?
C22 C20 C23 107.0(3) . . ?
C22 C20 C21 110.7(4) . . ?
C23 C20 C21 106.7(4) . . ?
C22 C20 C14 109.1(4) . . ?
C23 C20 C14 112.7(3) . . ?
C21 C20 C14 110.6(3) . . ?
C27A C24 C25 86.6(9) . . ?
C27A C24 C27 37.5(8) . . ?
C25 C24 C27 115.4(9) . . ?
C27A C24 C25A 118.2(9) . . ?
C25 C24 C25A 35.5(8) . . ?
C27 C24 C25A 133.0(8) . . ?
C27A C24 C16 108.0(6) . . ?
C25 C24 C16 113.0(6) . . ?
C27 C24 C16 113.5(6) . . ?
C25A C24 C16 113.0(6) . . ?
C27A C24 C26A 104.1(9) . . ?
C25 C24 C26A 127.8(9) . . ?
C27 C24 C26A 67.6(9) . . ?
C25A C24 C26A 101.3(9) . . ?
C16 C24 C26A 111.6(6) . . ?
C27A C24 C26 131.1(8) . . ?
C25 C24 C26 109.3(9) . . ?
C27 C24 C26 96.9(9) . . ?
C25A C24 C26 76.0(9) . . ?
C16 C24 C26 107.2(6) . . ?
C26A C24 C26 30.2(7) . . ?
O3 C28 C33 119.9(3) . . ?
O3 C28 C29 122.2(3) . . ?
C33 C28 C29 117.8(3) . . ?
C30 C29 C28 118.1(3) . . ?
C30 C29 C35 121.3(3) . . ?
C28 C29 C35 120.6(3) . . ?
C29 C30 C31 125.1(4) . . ?
C32 C31 C30 116.1(4) . . ?
C32 C31 C39 121.1(4) . . ?
C30 C31 C39 122.8(4) . . ?
C31 C32 C33 122.3(4) . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 C34 116.3(3) . . ?
C28 C33 C34 123.1(3) . . ?
N2 C34 C33 128.4(3) . . ?
C38 C35 C36 107.4(4) . . ?
C38 C35 C37 109.5(4) . . ?
C36 C35 C37 107.8(4) . . ?
C38 C35 C29 111.0(3) . . ?
C36 C35 C29 112.0(3) . . ?
C37 C35 C29 109.1(4) . . ?
C41A C39 C42 93.0(8) . . ?
C41A C39 C42A 113.7(8) . . ?
C42 C39 C42A 30.2(7) . . ?
C41A C39 C41 22.1(9) . . ?
C42 C39 C41 114.3(8) . . ?
C42A C39 C41 130.0(8) . . ?
C41A C39 C40 118.4(10) . . ?
C42 C39 C40 110.4(7) . . ?
C42A C39 C40 80.9(8) . . ?
C41 C39 C40 103.0(9) . . ?
C41A C39 C31 115.3(7) . . ?
C42 C39 C31 106.4(6) . . ?
C42A C39 C31 112.8(6) . . ?
C41 C39 C31 111.8(6) . . ?
C40 C39 C31 111.1(7) . . ?
C41A C39 C40A 106.0(9) . . ?
C42 C39 C40A 128.0(8) . . ?
C42A C39 C40A 99.4(8) . . ?
C41 C39 C40A 87.3(9) . . ?
C40 C39 C40A 19.2(7) . . ?
C31 C39 C40A 107.9(6) . . ?
O4 C43 C48 120.4(3) . . ?
O4 C43 C44 119.8(3) . . ?
C48 C43 C44 119.8(4) . . ?
C45 C44 C43 118.1(4) . . ?
C45 C44 C49 120.2(3) . . ?
C43 C44 C49 121.7(3) . . ?
C46 C45 C44 123.2(4) . . ?
C45 C46 C47 117.4(4) . . ?
C45 C46 C53 121.4(4) . . ?
C47 C46 C53 121.2(4) . . ?
C46 C47 C48 123.1(4) . . ?
C47 C48 C43 118.3(4) . . ?
C47 C48 C54 119.8(4) . . ?
C43 C48 C54 121.8(4) . . ?
C44 C49 C51 110.4(3) . . ?
C44 C49 C50 112.9(4) . . ?
C51 C49 C50 106.2(4) . . ?
C44 C49 C52 109.8(4) . . ?
C51 C49 C52 111.4(4) . . ?
C50 C49 C52 106.0(4) . . ?
C56 C54 C57 110.9(4) . . ?
C56 C54 C55 106.7(4) . . ?
C57 C54 C55 105.7(4) . . ?
C56 C54 C48 108.7(4) . . ?
C57 C54 C48 112.0(4) . . ?
C55 C54 C48 112.8(4) . . ?
C6T C1T C2T 120.0 . . ?
C6T C1T C7T 120.0 . . ?
C2T C1T C7T 120.0 . . ?
C3T C2T C1T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C1T C6T C5T 120.0 . . ?
C58 O5 C61 101.6(6) . . ?
O5 C58 C59 103.3(8) . . ?
C58 C59 C60 100.0(7) . . ?
C61 C60 C59 103.0(6) . . ?
O5 C61 C60 107.8(7) . . ?
C58A O5A C61A 108.1(10) . . ?
O5A C58A C59A 94.3(18) . . ?
C58A C59A C60A 105.0(8) . . ?
C59A C60A C61A 100.7(7) . . ?
O5A C61A C60A 102.2(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.092
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g140321d
_audit_block_doi                 10.5517/cc149j10
_database_code_depnum_ccdc_archive 'CCDC 1051831'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H81 N2 O5 Y, 3(C4H8O)'
_chemical_formula_sum            'C73 H105 N2 O8 Y'
_chemical_formula_weight         1227.50

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'

_symmetry_cell_setting           monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.8744(3)
_cell_length_b                   29.9882(13)
_cell_length_c                   21.5416(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.001(3)
_cell_angle_gamma                90.00
_cell_volume                     6938.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5841
_cell_measurement_theta_min      3.4560
_cell_measurement_theta_max      25.3190

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41035
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         26.37
_reflns_number_total             14175
_reflns_number_gt                9174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.1036P)²+2.0295P] 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         14175
_refine_ls_number_parameters     723
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1922
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.006
_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 0.66023(3) 0.405524(12) 0.760251(16) 0.02280(12) Uani 1 1 d . . .
O1 O 0.8206(2) 0.43337(9) 0.84962(12) 0.0304(6) Uani 1 1 d . . .
O2 O 0.6657(2) 0.39747(9) 0.66059(12) 0.0295(6) Uani 1 1 d . . .
O3 O 0.5039(2) 0.35815(9) 0.75641(11) 0.0275(6) Uani 1 1 d . . .
O4 O 0.5893(2) 0.47176(9) 0.75072(11) 0.0274(6) Uani 1 1 d . . .
O5 O 0.7645(2) 0.33177(10) 0.79272(14) 0.0423(7) Uani 1 1 d . . .
N1 N 0.8857(3) 0.40476(11) 0.74518(14) 0.0268(7) Uani 1 1 d . . .
N2 N 0.6112(3) 0.39850(11) 0.87031(14) 0.0262(7) Uani 1 1 d . . .
C1 C 0.9380(3) 0.41318(13) 0.85715(19) 0.0288(9) Uani 1 1 d . . .
C2 C 0.9728(3) 0.39881(13) 0.80114(18) 0.0279(9) Uani 1 1 d . . .
C3 C 1.0850(3) 0.37616(15) 0.8049(2) 0.0377(10) Uani 1 1 d . . .
H3 H 1.1100 0.3650 0.7680 0.045 Uiso 1 1 calc R . .
C4 C 1.1604(4) 0.36975(17) 0.8619(2) 0.0497(13) Uani 1 1 d . . .
H4 H 1.2378 0.3555 0.8632 0.060 Uiso 1 1 calc R . .
C5 C 1.1235(4) 0.38406(17) 0.9169(2) 0.0469(12) Uani 1 1 d . . .
H5 H 1.1748 0.3790 0.9556 0.056 Uiso 1 1 calc R . .
C6 C 1.0104(4) 0.40590(15) 0.9151(2) 0.0378(10) Uani 1 1 d . . .
H6 H 0.9836 0.4155 0.9523 0.045 Uiso 1 1 calc R . .
C7 C 0.7751(3) 0.45028(14) 0.90257(17) 0.0301(9) Uani 1 1 d . . .
C8 C 0.6641(3) 0.43174(13) 0.91333(17) 0.0280(9) Uani 1 1 d . . .
C9 C 0.6106(4) 0.44862(15) 0.96303(19) 0.0383(10) Uani 1 1 d . . .
H9 H 0.5340 0.4373 0.9710 0.046 Uiso 1 1 calc R . .
C10 C 0.6699(4) 0.48213(17) 1.0009(2) 0.0471(12) Uani 1 1 d . . .
H10 H 0.6344 0.4928 1.0351 0.056 Uiso 1 1 calc R . .
C11 C 0.7803(4) 0.49990(16) 0.9886(2) 0.0470(12) Uani 1 1 d . . .
H11 H 0.8197 0.5226 1.0145 0.056 Uiso 1 1 calc R . .
C12 C 0.8335(4) 0.48461(15) 0.9386(2) 0.0392(10) Uani 1 1 d . . .
H12 H 0.9077 0.4972 0.9293 0.047 Uiso 1 1 calc R . .
C13 C 0.7330(3) 0.40308(12) 0.61517(17) 0.0253(8) Uani 1 1 d . . .
C14 C 0.6781(3) 0.40791(13) 0.55113(17) 0.0278(8) Uani 1 1 d . . .
C15 C 0.7570(4) 0.41067(14) 0.50685(19) 0.0350(10) Uani 1 1 d . . .
H15 H 0.7202 0.4124 0.4644 0.042 Uiso 1 1 calc R . .
C16 C 0.8872(4) 0.41105(15) 0.51979(19) 0.0363(10) Uani 1 1 d . . .
C17 C 0.9382(4) 0.40875(15) 0.58149(19) 0.0355(10) Uani 1 1 d . . .
H17 H 1.0254 0.4093 0.5923 0.043 Uiso 1 1 calc R . .
C18 C 0.8645(3) 0.40555(14) 0.63022(18) 0.0290(9) Uani 1 1 d . . .
C19 C 0.9302(3) 0.40523(13) 0.69258(19) 0.0303(9) Uani 1 1 d . . .
H19 H 1.0175 0.4054 0.6963 0.036 Uiso 1 1 calc R . .
C20 C 0.5354(3) 0.41030(15) 0.53214(18) 0.0338(10) Uani 1 1 d . . .
C21 C 0.4960(4) 0.41572(17) 0.46072(19) 0.0435(11) Uani 1 1 d . . .
H21A H 0.4061 0.4181 0.4512 0.065 Uiso 1 1 calc R . .
H21B H 0.5235 0.3900 0.4393 0.065 Uiso 1 1 calc R . .
H21C H 0.5337 0.4425 0.4467 0.065 Uiso 1 1 calc R . .
C22 C 0.4755(4) 0.36778(18) 0.5520(2) 0.0521(13) Uani 1 1 d . . .
H22A H 0.4963 0.3642 0.5972 0.078 Uiso 1 1 calc R . .
H22B H 0.5064 0.3424 0.5312 0.078 Uiso 1 1 calc R . .
H22C H 0.3859 0.3697 0.5404 0.078 Uiso 1 1 calc R . .
C23 C 0.4875(4) 0.45075(17) 0.5637(2) 0.0478(12) Uani 1 1 d . . .
H23A H 0.5093 0.4479 0.6090 0.072 Uiso 1 1 calc R . .
H23B H 0.3977 0.4525 0.5525 0.072 Uiso 1 1 calc R . .
H23C H 0.5249 0.4776 0.5499 0.072 Uiso 1 1 calc R . .
C24 C 0.9641(4) 0.41364(18) 0.4655(2) 0.0473(13) Uani 1 1 d . . .
C25 C 0.9298(5) 0.4546(2) 0.4265(3) 0.0715(17) Uani 1 1 d . . .
H25A H 0.8429 0.4529 0.4076 0.107 Uiso 1 1 calc R . .
H25B H 0.9814 0.4565 0.3937 0.107 Uiso 1 1 calc R . .
H25C H 0.9430 0.4808 0.4530 0.107 Uiso 1 1 calc R . .
C26 C 0.9371(6) 0.3718(2) 0.4243(3) 0.084(2) Uani 1 1 d . . .
H26A H 0.8490 0.3706 0.4076 0.125 Uiso 1 1 calc R . .
H26B H 0.9603 0.3455 0.4495 0.125 Uiso 1 1 calc R . .
H26C H 0.9849 0.3730 0.3900 0.125 Uiso 1 1 calc R . .
C27 C 1.1032(5) 0.4157(3) 0.4902(3) 0.082(2) Uani 1 1 d . . .
H27A H 1.1487 0.4198 0.4553 0.123 Uiso 1 1 calc R . .
H27B H 1.1294 0.3881 0.5118 0.123 Uiso 1 1 calc R . .
H27C H 1.1201 0.4405 0.5192 0.123 Uiso 1 1 calc R . .
C28 C 0.4537(3) 0.33011(13) 0.79106(17) 0.0273(9) Uani 1 1 d . . .
C29 C 0.3717(3) 0.29461(14) 0.76317(19) 0.0320(9) Uani 1 1 d . . .
C30 C 0.3213(4) 0.26619(14) 0.80357(19) 0.0358(10) Uani 1 1 d . . .
H30 H 0.2689 0.2432 0.7853 0.043 Uiso 1 1 calc R . .
C31 C 0.3426(3) 0.26904(14) 0.86979(19) 0.0311(9) Uani 1 1 d . . .
C32 C 0.4200(3) 0.30190(14) 0.89530(18) 0.0299(9) Uani 1 1 d . . .
H32 H 0.4378 0.3044 0.9393 0.036 Uiso 1 1 calc R . .
C33 C 0.4753(3) 0.33278(13) 0.85763(17) 0.0273(8) Uani 1 1 d . . .
C34 C 0.5460(3) 0.36801(13) 0.89155(17) 0.0278(9) Uani 1 1 d . . .
H34 H 0.5444 0.3688 0.9350 0.033 Uiso 1 1 calc R . .
C35 C 0.3414(4) 0.28821(16) 0.69183(19) 0.0396(10) Uani 1 1 d . . .
C36 C 0.4633(4) 0.27848(17) 0.6662(2) 0.0471(12) Uani 1 1 d . . .
H36A H 0.4445 0.2719 0.6216 0.071 Uiso 1 1 calc R . .
H36B H 0.5048 0.2531 0.6882 0.071 Uiso 1 1 calc R . .
H36C H 0.5173 0.3044 0.6725 0.071 Uiso 1 1 calc R . .
C37 C 0.2772(4) 0.32943(17) 0.66071(19) 0.0453(12) Uani 1 1 d . . .
H37A H 0.1986 0.3340 0.6758 0.068 Uiso 1 1 calc R . .
H37B H 0.2620 0.3253 0.6155 0.068 Uiso 1 1 calc R . .
H37C H 0.3301 0.3553 0.6710 0.068 Uiso 1 1 calc R . .
C38 C 0.2554(5) 0.2480(2) 0.6741(2) 0.0683(17) Uani 1 1 d . . .
H38A H 0.1799 0.2515 0.6923 0.103 Uiso 1 1 calc R . .
H38B H 0.2977 0.2209 0.6900 0.103 Uiso 1 1 calc R . .
H38C H 0.2343 0.2462 0.6287 0.103 Uiso 1 1 calc R . .
C39 C 0.2750(4) 0.23647(15) 0.9077(2) 0.0427(11) Uani 1 1 d . . .
C40 C 0.3106(6) 0.18916(18) 0.8953(3) 0.0728(17) Uani 1 1 d . . .
H40A H 0.4001 0.1858 0.9059 0.109 Uiso 1 1 calc R . .
H40B H 0.2850 0.1822 0.8512 0.109 Uiso 1 1 calc R . .
H40C H 0.2696 0.1690 0.9207 0.109 Uiso 1 1 calc R . .
C41 C 0.1345(4) 0.2412(2) 0.8874(3) 0.0784(19) Uani 1 1 d . . .
H41A H 0.0915 0.2198 0.9101 0.118 Uiso 1 1 calc R . .
H41B H 0.1139 0.2357 0.8426 0.118 Uiso 1 1 calc R . .
H41C H 0.1089 0.2711 0.8967 0.118 Uiso 1 1 calc R . .
C42 C 0.3060(6) 0.2454(2) 0.9779(2) 0.0667(16) Uani 1 1 d . . .
H42A H 0.2598 0.2249 1.0004 0.100 Uiso 1 1 calc R . .
H42B H 0.2834 0.2758 0.9866 0.100 Uiso 1 1 calc R . .
H42C H 0.3945 0.2412 0.9916 0.100 Uiso 1 1 calc R . .
C43 C 0.5408(3) 0.51270(13) 0.73678(17) 0.0276(8) Uani 1 1 d . . .
C44 C 0.6166(3) 0.54873(14) 0.72037(17) 0.0301(9) Uani 1 1 d . . .
C45 C 0.5627(4) 0.59008(14) 0.7069(2) 0.0365(10) Uani 1 1 d . . .
H45 H 0.6134 0.6134 0.6965 0.044 Uiso 1 1 calc R . .
C46 C 0.4376(4) 0.59892(15) 0.7079(2) 0.0410(11) Uani 1 1 d . . .
C47 C 0.3654(4) 0.56421(15) 0.7233(2) 0.0386(10) Uani 1 1 d . . .
H47 H 0.2803 0.5695 0.7236 0.046 Uiso 1 1 calc R . .
C48 C 0.4120(3) 0.52151(14) 0.73840(18) 0.0329(9) Uani 1 1 d . . .
C49 C 0.7563(3) 0.54309(14) 0.7184(2) 0.0355(10) Uani 1 1 d . . .
C50 C 0.8246(4) 0.52953(17) 0.7835(2) 0.0460(12) Uani 1 1 d . . .
H50A H 0.8194 0.5536 0.8130 0.069 Uiso 1 1 calc R . .
H50B H 0.9113 0.5235 0.7809 0.069 Uiso 1 1 calc R . .
H50C H 0.7862 0.5030 0.7976 0.069 Uiso 1 1 calc R . .
C51 C 0.7746(4) 0.50832(16) 0.6684(2) 0.0458(11) Uani 1 1 d . . .
H51A H 0.8629 0.5029 0.6694 0.069 Uiso 1 1 calc R . .
H51B H 0.7387 0.5193 0.6272 0.069 Uiso 1 1 calc R . .
H51C H 0.7339 0.4807 0.6769 0.069 Uiso 1 1 calc R . .
C52 C 0.8179(4) 0.58651(15) 0.6998(2) 0.0473(12) Uani 1 1 d . . .
H52A H 0.8048 0.6101 0.7289 0.071 Uiso 1 1 calc R . .
H52B H 0.7809 0.5951 0.6575 0.071 Uiso 1 1 calc R . .
H52C H 0.9064 0.5817 0.7012 0.071 Uiso 1 1 calc R . .
C53 C 0.3858(5) 0.64521(17) 0.6935(3) 0.0607(14) Uani 1 1 d . . .
H53A H 0.3776 0.6507 0.6487 0.091 Uiso 1 1 calc R . .
H53B H 0.4418 0.6671 0.7160 0.091 Uiso 1 1 calc R . .
H53C H 0.3047 0.6476 0.7067 0.091 Uiso 1 1 calc R . .
C54 C 0.3238(3) 0.48559(15) 0.7573(2) 0.0347(10) Uani 1 1 d . . .
C55 C 0.1907(4) 0.50275(18) 0.7578(2) 0.0516(13) Uani 1 1 d . . .
H55A H 0.1928 0.5274 0.7872 0.077 Uiso 1 1 calc R . .
H55B H 0.1399 0.4789 0.7707 0.077 Uiso 1 1 calc R . .
H55C H 0.1554 0.5128 0.7160 0.077 Uiso 1 1 calc R . .
C56 C 0.3719(4) 0.46964(17) 0.8241(2) 0.0457(12) Uani 1 1 d . . .
H56A H 0.4564 0.4587 0.8263 0.068 Uiso 1 1 calc R . .
H56B H 0.3190 0.4458 0.8352 0.068 Uiso 1 1 calc R . .
H56C H 0.3708 0.4942 0.8532 0.068 Uiso 1 1 calc R . .
C57 C 0.3117(4) 0.44711(16) 0.7101(2) 0.0462(12) Uani 1 1 d . . .
H57A H 0.2798 0.4584 0.6684 0.069 Uiso 1 1 calc R . .
H57B H 0.2548 0.4249 0.7220 0.069 Uiso 1 1 calc R . .
H57C H 0.3927 0.4337 0.7098 0.069 Uiso 1 1 calc R . .
C58 C 0.8018(5) 0.30413(17) 0.7434(3) 0.0586(14) Uani 1 1 d . . .
H58A H 0.8869 0.3115 0.7372 0.070 Uiso 1 1 calc R . .
H58B H 0.7459 0.3090 0.7036 0.070 Uiso 1 1 calc R . .
C59 C 0.7946(7) 0.2563(2) 0.7641(4) 0.087(2) Uani 1 1 d . . .
H59A H 0.8736 0.2409 0.7630 0.105 Uiso 1 1 calc R . .
H59B H 0.7281 0.2404 0.7370 0.105 Uiso 1 1 calc R . .
C60 C 0.7665(6) 0.2593(2) 0.8317(4) 0.083(2) Uani 1 1 d . . .
H60A H 0.6788 0.2527 0.8333 0.100 Uiso 1 1 calc R . .
H60B H 0.8189 0.2386 0.8596 0.100 Uiso 1 1 calc R . .
C61 C 0.7967(5) 0.30660(18) 0.8495(3) 0.0559(13) Uani 1 1 d . . .
H61A H 0.7481 0.3167 0.8816 0.067 Uiso 1 1 calc R . .
H61B H 0.8854 0.3099 0.8661 0.067 Uiso 1 1 calc R . .
O6 O 0.8704(13) 0.2755(5) 0.5924(7) 0.295(6) Uiso 1 1 d D . .
C62 C 0.7405(13) 0.2669(5) 0.5712(7) 0.211(6) Uiso 1 1 d D . .
H62A H 0.6907 0.2932 0.5780 0.254 Uiso 1 1 calc R . .
H62B H 0.7122 0.2417 0.5943 0.254 Uiso 1 1 calc R . .
C65 C 0.9368(15) 0.2650(6) 0.5435(8) 0.235(7) Uiso 1 1 d D . .
H65A H 0.9717 0.2921 0.5277 0.282 Uiso 1 1 calc R . .
H65B H 1.0052 0.2445 0.5584 0.282 Uiso 1 1 calc R . .
C64 C 0.8530(12) 0.2451(5) 0.4960(6) 0.193(5) Uiso 1 1 d D . .
H64A H 0.8635 0.2126 0.4978 0.231 Uiso 1 1 calc R . .
H64B H 0.8691 0.2554 0.4549 0.231 Uiso 1 1 calc R . .
C63 C 0.7272(14) 0.2565(6) 0.5040(8) 0.242(7) Uiso 1 1 d D . .
H63A H 0.6703 0.2314 0.4930 0.290 Uiso 1 1 calc R . .
H63B H 0.6968 0.2824 0.4783 0.290 Uiso 1 1 calc R . .
O7 O 0.8841(16) 0.3790(6) 0.0549(7) 0.186(3) Uiso 0.50 1 d PD A 1
C66 C 1.004(2) 0.3601(10) 0.0703(10) 0.186(3) Uiso 0.50 1 d PD A 1
H66A H 1.0676 0.3820 0.0632 0.223 Uiso 0.50 1 calc PR A 1
H66B H 1.0119 0.3340 0.0438 0.223 Uiso 0.50 1 calc PR A 1
C67 C 1.023(2) 0.3462(10) 0.1408(11) 0.186(3) Uiso 0.50 1 d PD A 1
H67A H 1.0987 0.3595 0.1641 0.223 Uiso 0.50 1 calc PR A 1
H67B H 1.0271 0.3137 0.1454 0.223 Uiso 0.50 1 calc PR A 1
C68 C 0.904(3) 0.3654(11) 0.1634(10) 0.186(3) Uiso 0.50 1 d PD A 1
H68A H 0.8430 0.3419 0.1671 0.223 Uiso 0.50 1 calc PR A 1
H68B H 0.9246 0.3807 0.2039 0.223 Uiso 0.50 1 calc PR A 1
C69 C 0.855(2) 0.3985(8) 0.1101(11) 0.186(3) Uiso 0.50 1 d PD A 1
H69A H 0.7650 0.4026 0.1071 0.223 Uiso 0.50 1 calc PR A 1
H69B H 0.8961 0.4275 0.1176 0.223 Uiso 0.50 1 calc PR A 1
O7A O 1.0105(17) 0.3990(6) 0.0733(8) 0.186(3) Uiso 0.50 1 d PD B 2
C66A C 1.056(2) 0.3572(8) 0.0989(12) 0.186(3) Uiso 0.50 1 d PD B 2
H66C H 1.1436 0.3600 0.1172 0.223 Uiso 0.50 1 calc PR B 2
H66D H 1.0491 0.3349 0.0653 0.223 Uiso 0.50 1 calc PR B 2
C67A C 0.980(2) 0.3419(8) 0.1496(13) 0.186(3) Uiso 0.50 1 d PD B 2
H67C H 0.9316 0.3150 0.1364 0.223 Uiso 0.50 1 calc PR B 2
H67D H 1.0344 0.3358 0.1895 0.223 Uiso 0.50 1 calc PR B 2
C68A C 0.895(3) 0.3814(10) 0.1556(13) 0.186(3) Uiso 0.50 1 d PD B 2
H68C H 0.9193 0.3963 0.1961 0.223 Uiso 0.50 1 calc PR B 2
H68D H 0.8085 0.3717 0.1521 0.223 Uiso 0.50 1 calc PR B 2
C69A C 0.913(2) 0.4138(7) 0.0995(12) 0.186(3) Uiso 0.50 1 d PD B 2
H69C H 0.8370 0.4140 0.0681 0.223 Uiso 0.50 1 calc PR B 2
H69D H 0.9284 0.4442 0.1153 0.223 Uiso 0.50 1 calc PR B 2
O8 O 0.4326(12) 0.3674(5) 0.0329(6) 0.141(2) Uiso 0.50 1 d PD C 1
C70 C 0.5355(16) 0.3554(6) 0.0726(9) 0.141(2) Uiso 0.50 1 d PD C 1
H70A H 0.6041 0.3492 0.0493 0.170 Uiso 0.50 1 calc PR C 1
H70B H 0.5195 0.3286 0.0961 0.170 Uiso 0.50 1 calc PR C 1
C71 C 0.5681(14) 0.3943(6) 0.1169(9) 0.141(2) Uiso 0.50 1 d PD C 1
H71A H 0.6391 0.4110 0.1060 0.170 Uiso 0.50 1 calc PR C 1
H71B H 0.5879 0.3840 0.1605 0.170 Uiso 0.50 1 calc PR C 1
C72 C 0.4473(16) 0.4234(6) 0.1070(9) 0.141(2) Uiso 0.50 1 d PD C 1
H72A H 0.4120 0.4254 0.1461 0.170 Uiso 0.50 1 calc PR C 1
H72B H 0.4656 0.4536 0.0937 0.170 Uiso 0.50 1 calc PR C 1
C73 C 0.3634(14) 0.4017(6) 0.0597(9) 0.141(2) Uiso 0.50 1 d PD C 1
H73A H 0.3287 0.4231 0.0273 0.170 Uiso 0.50 1 calc PR C 1
H73B H 0.2946 0.3884 0.0778 0.170 Uiso 0.50 1 calc PR C 1
O8A O 0.3699(12) 0.3576(5) 0.0531(6) 0.141(2) Uiso 0.50 1 d PD D 2
C70A C 0.4718(17) 0.3338(6) 0.0803(8) 0.141(2) Uiso 0.50 1 d PD D 2
H70C H 0.5340 0.3325 0.0520 0.170 Uiso 0.50 1 calc PR D 2
H70D H 0.4475 0.3033 0.0891 0.170 Uiso 0.50 1 calc PR D 2
C71A C 0.5243(15) 0.3566(6) 0.1395(8) 0.141(2) Uiso 0.50 1 d PD D 2
H71C H 0.6150 0.3595 0.1433 0.170 Uiso 0.50 1 calc PR D 2
H71D H 0.5039 0.3406 0.1761 0.170 Uiso 0.50 1 calc PR D 2
C72A C 0.4590(17) 0.4035(5) 0.1324(9) 0.141(2) Uiso 0.50 1 d PD D 2
H72C H 0.4524 0.4168 0.1733 0.170 Uiso 0.50 1 calc PR D 2
H72D H 0.5017 0.4242 0.1077 0.170 Uiso 0.50 1 calc PR D 2
C73A C 0.3372(14) 0.3899(6) 0.0985(9) 0.141(2) Uiso 0.50 1 d PD D 2
H73C H 0.2922 0.4154 0.0773 0.170 Uiso 0.50 1 calc PR D 2
H73D H 0.2862 0.3762 0.1270 0.170 Uiso 0.50 1 calc PR D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O4 2.129(3) . ?
Y1 O2 2.171(2) . ?
Y1 O3 2.207(2) . ?
Y1 N2 2.519(3) . ?
Y1 N1 2.523(3) . ?
Y1 O1 2.529(2) . ?
Y1 O5 2.534(3) . ?
O1 C1 1.399(4) . ?
O1 C7 1.407(4) . ?
O2 C13 1.321(4) . ?
O3 C28 1.300(4) . ?
O4 C43 1.351(4) . ?
O5 C61 1.434(5) . ?
O5 C58 1.455(6) . ?
N1 C19 1.300(5) . ?
N1 C2 1.423(5) . ?
N2 C34 1.285(5) . ?
N2 C8 1.420(5) . ?
C1 C6 1.385(5) . ?
C1 C2 1.389(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.379(6) . ?
C4 C5 1.378(7) . ?
C5 C6 1.389(6) . ?
C7 C8 1.381(5) . ?
C7 C12 1.383(6) . ?
C8 C9 1.391(5) . ?
C9 C10 1.388(6) . ?
C10 C11 1.377(7) . ?
C11 C12 1.378(6) . ?
C13 C18 1.418(5) . ?
C13 C14 1.422(5) . ?
C14 C15 1.382(5) . ?
C14 C20 1.543(5) . ?
C15 C16 1.399(6) . ?
C16 C17 1.360(6) . ?
C16 C24 1.543(5) . ?
C17 C18 1.420(5) . ?
C18 C19 1.419(5) . ?
C20 C23 1.522(6) . ?
C20 C22 1.523(6) . ?
C20 C21 1.540(5) . ?
C24 C25 1.502(7) . ?
C24 C27 1.524(7) . ?
C24 C26 1.537(8) . ?
C28 C33 1.419(5) . ?
C28 C29 1.457(5) . ?
C29 C30 1.390(6) . ?
C29 C35 1.532(6) . ?
C30 C31 1.412(6) . ?
C31 C32 1.355(5) . ?
C31 C39 1.533(6) . ?
C32 C33 1.425(5) . ?
C33 C34 1.437(5) . ?
C35 C37 1.522(6) . ?
C35 C38 1.538(6) . ?
C35 C36 1.542(6) . ?
C39 C40 1.505(7) . ?
C39 C42 1.522(7) . ?
C39 C41 1.528(7) . ?
C43 C48 1.431(5) . ?
C43 C44 1.436(5) . ?
C44 C45 1.383(6) . ?
C44 C49 1.537(5) . ?
C45 C46 1.389(6) . ?
C46 C47 1.375(6) . ?
C46 C53 1.512(6) . ?
C47 C48 1.397(6) . ?
C48 C54 1.539(6) . ?
C49 C51 1.534(6) . ?
C49 C50 1.535(6) . ?
C49 C52 1.545(6) . ?
C54 C56 1.528(6) . ?
C54 C57 1.531(6) . ?
C54 C55 1.538(6) . ?
C58 C59 1.508(8) . ?
C59 C60 1.538(9) . ?
C60 C61 1.493(8) . ?
O6 C65 1.403(13) . ?
O6 C62 1.438(12) . ?
C62 C63 1.466(13) . ?
C65 C64 1.393(13) . ?
C64 C63 1.446(13) . ?
O7 C69 1.405(16) . ?
O7 C66 1.413(15) . ?
C66 C67 1.557(16) . ?
C67 C68 1.560(16) . ?
C68 C69 1.547(17) . ?
O7A C69A 1.355(15) . ?
O7A C66A 1.424(15) . ?
C66A C67A 1.538(16) . ?
C67A C68A 1.518(16) . ?
C68A C69A 1.583(16) . ?
O8 C70 1.346(14) . ?
O8 C73 1.448(14) . ?
C70 C71 1.511(15) . ?
C71 C72 1.564(15) . ?
C72 C73 1.415(15) . ?
O8A C70A 1.370(14) . ?
O8A C73A 1.460(14) . ?
C70A C71A 1.480(15) . ?
C71A C72A 1.572(15) . ?
C72A C73A 1.466(15) . ?

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
O4 Y1 O2 94.25(10) . . ?
O4 Y1 O3 109.39(9) . . ?
O2 Y1 O3 91.80(9) . . ?
O4 Y1 N2 92.41(10) . . ?
O2 Y1 N2 164.65(10) . . ?
O3 Y1 N2 72.93(9) . . ?
O4 Y1 N1 109.91(10) . . ?
O2 Y1 N1 72.19(9) . . ?
O3 Y1 N1 138.37(10) . . ?
N2 Y1 N1 118.24(10) . . ?
O4 Y1 O1 87.80(9) . . ?
O2 Y1 O1 131.86(9) . . ?
O3 Y1 O1 132.57(9) . . ?
N2 Y1 O1 62.18(9) . . ?
N1 Y1 O1 62.13(9) . . ?
O4 Y1 O5 168.76(10) . . ?
O2 Y1 O5 95.48(10) . . ?
O3 Y1 O5 75.95(9) . . ?
N2 Y1 O5 79.55(10) . . ?
N1 Y1 O5 68.01(10) . . ?
O1 Y1 O5 81.52(9) . . ?
C1 O1 C7 119.5(3) . . ?
C1 O1 Y1 117.0(2) . . ?
C7 O1 Y1 116.6(2) . . ?
C13 O2 Y1 145.3(2) . . ?
C28 O3 Y1 141.7(2) . . ?
C43 O4 Y1 172.7(2) . . ?
C61 O5 C58 105.4(4) . . ?
C61 O5 Y1 137.2(3) . . ?
C58 O5 Y1 117.4(3) . . ?
C19 N1 C2 116.8(3) . . ?
C19 N1 Y1 127.9(2) . . ?
C2 N1 Y1 115.1(2) . . ?
C34 N2 C8 117.2(3) . . ?
C34 N2 Y1 127.2(2) . . ?
C8 N2 Y1 115.6(2) . . ?
C6 C1 C2 122.7(4) . . ?
C6 C1 O1 123.5(4) . . ?
C2 C1 O1 113.7(3) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 N1 125.0(4) . . ?
C1 C2 N1 117.4(3) . . ?
C4 C3 C2 121.0(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 119.9(4) . . ?
C1 C6 C5 118.4(4) . . ?
C8 C7 C12 122.8(4) . . ?
C8 C7 O1 114.7(3) . . ?
C12 C7 O1 122.3(4) . . ?
C7 C8 C9 117.7(4) . . ?
C7 C8 N2 116.6(3) . . ?
C9 C8 N2 125.6(3) . . ?
C10 C9 C8 120.2(4) . . ?
C11 C10 C9 120.4(4) . . ?
C12 C11 C10 120.5(4) . . ?
C11 C12 C7 118.3(4) . . ?
O2 C13 C18 119.5(3) . . ?
O2 C13 C14 122.3(3) . . ?
C18 C13 C14 118.1(3) . . ?
C15 C14 C13 117.6(3) . . ?
C15 C14 C20 121.4(3) . . ?
C13 C14 C20 120.9(3) . . ?
C14 C15 C16 125.5(4) . . ?
C17 C16 C15 116.1(4) . . ?
C17 C16 C24 123.8(4) . . ?
C15 C16 C24 120.1(4) . . ?
C16 C17 C18 122.3(4) . . ?
C13 C18 C17 120.0(3) . . ?
C13 C18 C19 123.8(3) . . ?
C17 C18 C19 116.2(3) . . ?
N1 C19 C18 128.6(3) . . ?
C23 C20 C22 110.5(4) . . ?
C23 C20 C21 107.6(4) . . ?
C22 C20 C21 107.8(4) . . ?
C23 C20 C14 108.6(3) . . ?
C22 C20 C14 110.0(3) . . ?
C21 C20 C14 112.4(3) . . ?
C25 C24 C27 108.0(5) . . ?
C25 C24 C26 109.6(5) . . ?
C27 C24 C26 108.9(5) . . ?
C25 C24 C16 110.4(4) . . ?
C27 C24 C16 111.3(4) . . ?
C26 C24 C16 108.6(4) . . ?
O3 C28 C33 121.7(3) . . ?
O3 C28 C29 121.4(3) . . ?
C33 C28 C29 116.9(3) . . ?
C30 C29 C28 117.7(4) . . ?
C30 C29 C35 120.5(4) . . ?
C28 C29 C35 121.8(3) . . ?
C29 C30 C31 125.3(4) . . ?
C32 C31 C30 116.5(4) . . ?
C32 C31 C39 124.5(4) . . ?
C30 C31 C39 118.9(4) . . ?
C31 C32 C33 122.2(4) . . ?
C28 C33 C32 121.4(3) . . ?
C28 C33 C34 123.1(3) . . ?
C32 C33 C34 115.4(3) . . ?
N2 C34 C33 128.6(4) . . ?
C37 C35 C29 110.6(4) . . ?
C37 C35 C38 108.0(4) . . ?
C29 C35 C38 112.0(4) . . ?
C37 C35 C36 110.9(4) . . ?
C29 C35 C36 108.7(3) . . ?
C38 C35 C36 106.6(4) . . ?
C40 C39 C42 108.6(4) . . ?
C40 C39 C41 108.1(5) . . ?
C42 C39 C41 108.9(4) . . ?
C40 C39 C31 110.4(4) . . ?
C42 C39 C31 111.6(4) . . ?
C41 C39 C31 109.3(4) . . ?
O4 C43 C48 120.8(3) . . ?
O4 C43 C44 121.3(3) . . ?
C48 C43 C44 117.9(4) . . ?
C45 C44 C43 119.1(3) . . ?
C45 C44 C49 118.8(4) . . ?
C43 C44 C49 122.1(3) . . ?
C44 C45 C46 123.5(4) . . ?
C47 C46 C45 117.2(4) . . ?
C47 C46 C53 122.4(4) . . ?
C45 C46 C53 120.4(4) . . ?
C46 C47 C48 123.4(4) . . ?
C47 C48 C43 119.0(4) . . ?
C47 C48 C54 119.0(3) . . ?
C43 C48 C54 122.0(4) . . ?
C51 C49 C50 111.4(4) . . ?
C51 C49 C44 109.4(3) . . ?
C50 C49 C44 110.0(3) . . ?
C51 C49 C52 106.4(4) . . ?
C50 C49 C52 107.1(4) . . ?
C44 C49 C52 112.6(4) . . ?
C56 C54 C57 111.8(4) . . ?
C56 C54 C55 106.4(3) . . ?
C57 C54 C55 105.9(3) . . ?
C56 C54 C48 109.4(3) . . ?
C57 C54 C48 110.1(3) . . ?
C55 C54 C48 113.2(4) . . ?
O5 C58 C59 107.0(5) . . ?
C58 C59 C60 104.6(5) . . ?
C61 C60 C59 103.3(5) . . ?
O5 C61 C60 105.5(5) . . ?
C65 O6 C62 108.5(14) . . ?
O6 C62 C63 106.9(13) . . ?
C64 C65 O6 107.0(14) . . ?
C65 C64 C63 109.5(13) . . ?
C64 C63 C62 102.6(13) . . ?
C69 O7 C66 106.8(12) . . ?
O7 C66 C67 108.2(10) . . ?
C66 C67 C68 102.5(9) . . ?
C69 C68 C67 102.1(10) . . ?
O7 C69 C68 105.4(12) . . ?
C69A O7A C66A 111.8(11) . . ?
O7A C66A C67A 110.4(10) . . ?
C68A C67A C66A 103.0(10) . . ?
C67A C68A C69A 105.6(10) . . ?
O7A C69A C68A 108.1(10) . . ?
C70 O8 C73 111.6(10) . . ?
O8 C70 C71 106.6(10) . . ?
C70 C71 C72 103.6(9) . . ?
C73 C72 C71 105.9(9) . . ?
C72 C73 O8 107.3(10) . . ?
C70A O8A C73A 108.9(10) . . ?
O8A C70A C71A 107.8(10) . . ?
C70A C71A C72A 102.9(10) . . ?
C73A C72A C71A 99.1(10) . . ?
C72A C73A O8A 102.9(10) . . ?

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
O4 Y1 O1 C1 -146.5(2) . . . . ?
O2 Y1 O1 C1 -52.8(3) . . . . ?
O3 Y1 O1 C1 99.0(3) . . . . ?
N2 Y1 O1 C1 119.6(3) . . . . ?
N1 Y1 O1 C1 -32.5(2) . . . . ?
O5 Y1 O1 C1 37.0(2) . . . . ?
O4 Y1 O1 C7 62.8(3) . . . . ?
O2 Y1 O1 C7 156.5(2) . . . . ?
O3 Y1 O1 C7 -51.8(3) . . . . ?
N2 Y1 O1 C7 -31.1(2) . . . . ?
N1 Y1 O1 C7 176.7(3) . . . . ?
O5 Y1 O1 C7 -113.7(3) . . . . ?
O4 Y1 O2 C13 88.3(4) . . . . ?
O3 Y1 O2 C13 -162.1(4) . . . . ?
N2 Y1 O2 C13 -156.3(4) . . . . ?
N1 Y1 O2 C13 -21.3(4) . . . . ?
O1 Y1 O2 C13 -2.6(5) . . . . ?
O5 Y1 O2 C13 -86.1(4) . . . . ?
O4 Y1 O3 C28 -112.1(4) . . . . ?
O2 Y1 O3 C28 152.8(4) . . . . ?
N2 Y1 O3 C28 -25.6(4) . . . . ?
N1 Y1 O3 C28 87.9(4) . . . . ?
O1 Y1 O3 C28 -6.6(4) . . . . ?
O5 Y1 O3 C28 57.6(4) . . . . ?
O2 Y1 O4 C43 15.2(18) . . . . ?
O3 Y1 O4 C43 -78.2(18) . . . . ?
N2 Y1 O4 C43 -151.0(18) . . . . ?
N1 Y1 O4 C43 87.8(18) . . . . ?
O1 Y1 O4 C43 147.0(18) . . . . ?
O5 Y1 O4 C43 165.0(16) . . . . ?
O4 Y1 O5 C61 33.7(7) . . . . ?
O2 Y1 O5 C61 -176.6(4) . . . . ?
O3 Y1 O5 C61 -86.1(4) . . . . ?
N2 Y1 O5 C61 -11.2(4) . . . . ?
N1 Y1 O5 C61 115.2(4) . . . . ?
O1 Y1 O5 C61 51.9(4) . . . . ?
O4 Y1 O5 C58 -149.1(5) . . . . ?
O2 Y1 O5 C58 0.7(3) . . . . ?
O3 Y1 O5 C58 91.2(3) . . . . ?
N2 Y1 O5 C58 166.0(3) . . . . ?
N1 Y1 O5 C58 -67.6(3) . . . . ?
O1 Y1 O5 C58 -130.9(3) . . . . ?
O4 Y1 N1 C19 -80.3(3) . . . . ?
O2 Y1 N1 C19 7.7(3) . . . . ?
O3 Y1 N1 C19 79.6(4) . . . . ?
N2 Y1 N1 C19 175.5(3) . . . . ?
O1 Y1 N1 C19 -156.6(4) . . . . ?
O5 Y1 N1 C19 111.5(3) . . . . ?
O4 Y1 N1 C2 106.2(3) . . . . ?
O2 Y1 N1 C2 -165.7(3) . . . . ?
O3 Y1 N1 C2 -93.9(3) . . . . ?
N2 Y1 N1 C2 2.0(3) . . . . ?
O1 Y1 N1 C2 29.9(2) . . . . ?
O5 Y1 N1 C2 -62.0(2) . . . . ?
O4 Y1 N2 C34 125.4(3) . . . . ?
O2 Y1 N2 C34 9.8(6) . . . . ?
O3 Y1 N2 C34 15.9(3) . . . . ?
N1 Y1 N2 C34 -120.4(3) . . . . ?
O1 Y1 N2 C34 -148.3(3) . . . . ?
O5 Y1 N2 C34 -62.5(3) . . . . ?
O4 Y1 N2 C8 -55.8(2) . . . . ?
O2 Y1 N2 C8 -171.4(3) . . . . ?
O3 Y1 N2 C8 -165.3(3) . . . . ?
N1 Y1 N2 C8 58.4(3) . . . . ?
O1 Y1 N2 C8 30.5(2) . . . . ?
O5 Y1 N2 C8 116.3(2) . . . . ?
C7 O1 C1 C6 4.6(6) . . . . ?
Y1 O1 C1 C6 -145.3(3) . . . . ?
C7 O1 C1 C2 -178.7(3) . . . . ?
Y1 O1 C1 C2 31.4(4) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
O1 C1 C2 C3 -176.5(3) . . . . ?
C6 C1 C2 N1 174.6(4) . . . . ?
O1 C1 C2 N1 -2.2(5) . . . . ?
C19 N1 C2 C3 -27.9(6) . . . . ?
Y1 N1 C2 C3 146.3(3) . . . . ?
C19 N1 C2 C1 158.2(4) . . . . ?
Y1 N1 C2 C1 -27.5(4) . . . . ?
C1 C2 C3 C4 -2.3(6) . . . . ?
N1 C2 C3 C4 -176.1(4) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
O1 C1 C6 C5 177.7(4) . . . . ?
C4 C5 C6 C1 -0.8(7) . . . . ?
C1 O1 C7 C8 -120.9(4) . . . . ?
Y1 O1 C7 C8 29.1(4) . . . . ?
C1 O1 C7 C12 62.8(5) . . . . ?
Y1 O1 C7 C12 -147.2(3) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
O1 C7 C8 C9 -176.7(4) . . . . ?
C12 C7 C8 N2 176.4(4) . . . . ?
O1 C7 C8 N2 0.1(5) . . . . ?
C34 N2 C8 C7 149.8(4) . . . . ?
Y1 N2 C8 C7 -29.1(4) . . . . ?
C34 N2 C8 C9 -33.7(6) . . . . ?
Y1 N2 C8 C9 147.4(3) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
N2 C8 C9 C10 -178.1(4) . . . . ?
C8 C9 C10 C11 1.9(7) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C7 -1.9(7) . . . . ?
C8 C7 C12 C11 2.1(6) . . . . ?
O1 C7 C12 C11 178.2(4) . . . . ?
Y1 O2 C13 C18 23.2(6) . . . . ?
Y1 O2 C13 C14 -155.2(3) . . . . ?
O2 C13 C14 C15 -175.8(4) . . . . ?
C18 C13 C14 C15 5.8(5) . . . . ?
O2 C13 C14 C20 4.6(6) . . . . ?
C18 C13 C14 C20 -173.8(4) . . . . ?
C13 C14 C15 C16 -2.9(6) . . . . ?
C20 C14 C15 C16 176.6(4) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C14 C15 C16 C24 179.2(4) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C24 C16 C17 C18 -178.8(4) . . . . ?
O2 C13 C18 C17 176.0(4) . . . . ?
C14 C13 C18 C17 -5.5(6) . . . . ?
O2 C13 C18 C19 -4.2(6) . . . . ?
C14 C13 C18 C19 174.2(4) . . . . ?
C16 C17 C18 C13 2.2(6) . . . . ?
C16 C17 C18 C19 -177.5(4) . . . . ?
C2 N1 C19 C18 172.2(4) . . . . ?
Y1 N1 C19 C18 -1.1(6) . . . . ?
C13 C18 C19 N1 -3.4(7) . . . . ?
C17 C18 C19 N1 176.4(4) . . . . ?
C15 C14 C20 C23 -118.7(4) . . . . ?
C13 C14 C20 C23 60.9(5) . . . . ?
C15 C14 C20 C22 120.3(4) . . . . ?
C13 C14 C20 C22 -60.1(5) . . . . ?
C15 C14 C20 C21 0.2(6) . . . . ?
C13 C14 C20 C21 179.8(4) . . . . ?
C17 C16 C24 C25 -122.8(5) . . . . ?
C15 C16 C24 C25 57.6(6) . . . . ?
C17 C16 C24 C27 -3.0(7) . . . . ?
C15 C16 C24 C27 177.5(5) . . . . ?
C17 C16 C24 C26 117.0(5) . . . . ?
C15 C16 C24 C26 -62.6(6) . . . . ?
Y1 O3 C28 C33 21.0(6) . . . . ?
Y1 O3 C28 C29 -159.5(3) . . . . ?
O3 C28 C29 C30 -179.7(3) . . . . ?
C33 C28 C29 C30 -0.2(5) . . . . ?
O3 C28 C29 C35 0.6(6) . . . . ?
C33 C28 C29 C35 -179.9(4) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C35 C29 C30 C31 -179.8(4) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C29 C30 C31 C39 177.1(4) . . . . ?
C30 C31 C32 C33 1.4(6) . . . . ?
C39 C31 C32 C33 -176.6(4) . . . . ?
O3 C28 C33 C32 -179.9(3) . . . . ?
C29 C28 C33 C32 0.5(5) . . . . ?
O3 C28 C33 C34 4.5(6) . . . . ?
C29 C28 C33 C34 -175.0(3) . . . . ?
C31 C32 C33 C28 -1.2(6) . . . . ?
C31 C32 C33 C34 174.7(3) . . . . ?
C8 N2 C34 C33 174.9(3) . . . . ?
Y1 N2 C34 C33 -6.3(6) . . . . ?
C28 C33 C34 N2 -8.8(6) . . . . ?
C32 C33 C34 N2 175.4(4) . . . . ?
C30 C29 C35 C37 119.5(4) . . . . ?
C28 C29 C35 C37 -60.8(5) . . . . ?
C30 C29 C35 C38 -1.0(6) . . . . ?
C28 C29 C35 C38 178.7(4) . . . . ?
C30 C29 C35 C36 -118.6(4) . . . . ?
C28 C29 C35 C36 61.1(5) . . . . ?
C32 C31 C39 C40 -121.1(5) . . . . ?
C30 C31 C39 C40 60.9(5) . . . . ?
C32 C31 C39 C42 -0.3(6) . . . . ?
C30 C31 C39 C42 -178.2(4) . . . . ?
C32 C31 C39 C41 120.2(5) . . . . ?
C30 C31 C39 C41 -57.8(5) . . . . ?
Y1 O4 C43 C48 91.6(18) . . . . ?
Y1 O4 C43 C44 -88.8(19) . . . . ?
O4 C43 C44 C45 -179.6(3) . . . . ?
C48 C43 C44 C45 0.0(5) . . . . ?
O4 C43 C44 C49 -0.7(5) . . . . ?
C48 C43 C44 C49 178.9(3) . . . . ?
C43 C44 C45 C46 -0.4(6) . . . . ?
C49 C44 C45 C46 -179.4(4) . . . . ?
C44 C45 C46 C47 0.0(7) . . . . ?
C44 C45 C46 C53 179.1(4) . . . . ?
C45 C46 C47 C48 0.9(7) . . . . ?
C53 C46 C47 C48 -178.2(4) . . . . ?
C46 C47 C48 C43 -1.3(6) . . . . ?
C46 C47 C48 C54 177.7(4) . . . . ?
O4 C43 C48 C47 -179.6(3) . . . . ?
C44 C43 C48 C47 0.8(5) . . . . ?
O4 C43 C48 C54 1.4(6) . . . . ?
C44 C43 C48 C54 -178.1(3) . . . . ?
C45 C44 C49 C51 -118.9(4) . . . . ?
C43 C44 C49 C51 62.2(5) . . . . ?
C45 C44 C49 C50 118.5(4) . . . . ?
C43 C44 C49 C50 -60.4(5) . . . . ?
C45 C44 C49 C52 -0.9(5) . . . . ?
C43 C44 C49 C52 -179.8(4) . . . . ?
C47 C48 C54 C56 -119.3(4) . . . . ?
C43 C48 C54 C56 59.7(5) . . . . ?
C47 C48 C54 C57 117.5(4) . . . . ?
C43 C48 C54 C57 -63.5(5) . . . . ?
C47 C48 C54 C55 -0.8(5) . . . . ?
C43 C48 C54 C55 178.2(4) . . . . ?
C61 O5 C58 C59 28.0(5) . . . . ?
Y1 O5 C58 C59 -150.1(4) . . . . ?
O5 C58 C59 C60 -6.7(6) . . . . ?
C58 C59 C60 C61 -15.9(6) . . . . ?
C58 O5 C61 C60 -38.7(5) . . . . ?
Y1 O5 C61 C60 138.7(4) . . . . ?
C59 C60 C61 O5 33.5(6) . . . . ?
C65 O6 C62 C63 -8(2) . . . . ?
C62 O6 C65 C64 -7(2) . . . . ?
O6 C65 C64 C63 20(2) . . . . ?
C65 C64 C63 C62 -24.0(19) . . . . ?
O6 C62 C63 C64 18.7(18) . . . . ?
C69 O7 C66 C67 30(3) . . . . ?
O7 C66 C67 C68 -7(3) . . . . ?
C66 C67 C68 C69 -16(3) . . . . ?
C66 O7 C69 C68 -40(3) . . . . ?
C67 C68 C69 O7 34(3) . . . . ?
C69A O7A C66A C67A -1(3) . . . . ?
O7A C66A C67A C68A -6(3) . . . . ?
C66A C67A C68A C69A 9(3) . . . . ?
C66A O7A C69A C68A 7(3) . . . . ?
C67A C68A C69A O7A -10(4) . . . . ?
C73 O8 C70 C71 -23(2) . . . . ?
O8 C70 C71 C72 15(2) . . . . ?
C70 C71 C72 C73 -2(2) . . . . ?
C71 C72 C73 O8 -11(2) . . . . ?
C70 O8 C73 C72 22(2) . . . . ?
C73A O8A C70A C71A -12(2) . . . . ?
O8A C70A C71A C72A -15(2) . . . . ?
C70A C71A C72A C73A 35(2) . . . . ?
C71A C72A C73A O8A -41.8(18) . . . . ?
C70A O8A C73A C72A 36(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.079
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g140418b
_audit_block_doi                 10.5517/cc149j21
_database_code_depnum_ccdc_archive 'CCDC 1051832'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 5'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H81 N2 Nd O5, 3(C4H8O)'
_chemical_formula_sum            'C73 H105 N2 Nd O8'
_chemical_formula_weight         1282.83

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'
Nd Nd -0.1943 3.0179 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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                   10.8719(4)
_cell_length_b                   30.0322(13)
_cell_length_c                   21.6152(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.151(4)
_cell_angle_gamma                90.00
_cell_volume                     6967.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    223.00(10)
_cell_measurement_reflns_used    12060
_cell_measurement_theta_min      3.2940
_cell_measurement_theta_max      29.7750

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2724
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53214
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         26.37
_reflns_number_total             14233
_reflns_number_gt                11213
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.0543P)²+8.1598P] 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         14233
_refine_ls_number_parameters     719
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.655939(16) 0.408342(6) 0.258911(8) 0.02232(7) Uani 1 1 d . . .
N1 N 0.8904(3) 0.40775(9) 0.24472(13) 0.0269(6) Uani 1 1 d . . .
N2 N 0.6117(3) 0.39906(9) 0.37384(13) 0.0259(6) Uani 1 1 d . . .
O1 O 0.8220(2) 0.43468(8) 0.35082(11) 0.0291(5) Uani 1 1 d . . .
O2 O 0.6711(2) 0.39975(8) 0.15770(11) 0.0290(5) Uani 1 1 d . . .
O3 O 0.4979(2) 0.35910(8) 0.26081(11) 0.0292(5) Uani 1 1 d . . .
O4 O 0.5826(2) 0.47693(8) 0.24900(11) 0.0274(5) Uani 1 1 d . . .
O5 O 0.7676(3) 0.33166(9) 0.28918(15) 0.0458(7) Uani 1 1 d . . .
C1 C 0.9391(3) 0.41437(11) 0.35750(16) 0.0273(7) Uani 1 1 d . . .
C2 C 0.9750(3) 0.40139(12) 0.30115(16) 0.0272(7) Uani 1 1 d . . .
C3 C 1.0884(3) 0.37919(13) 0.30495(19) 0.0380(9) Uani 1 1 d . . .
H3 H 1.1147 0.3693 0.2684 0.046 Uiso 1 1 calc R . .
C4 C 1.1623(4) 0.37169(15) 0.3619(2) 0.0470(11) Uani 1 1 d . . .
H4 H 1.2391 0.3578 0.3634 0.056 Uiso 1 1 calc R . .
C5 C 1.1233(4) 0.38459(15) 0.4164(2) 0.0458(10) Uani 1 1 d . . .
H5 H 1.1732 0.3789 0.4546 0.055 Uiso 1 1 calc R . .
C6 C 1.0110(4) 0.40583(13) 0.41492(18) 0.0368(9) Uani 1 1 d . . .
H6 H 0.9839 0.4143 0.4519 0.044 Uiso 1 1 calc R . .
C7 C 0.7782(3) 0.45095(12) 0.40358(16) 0.0289(8) Uani 1 1 d . . .
C8 C 0.6677(3) 0.43252(12) 0.41565(15) 0.0277(7) Uani 1 1 d . . .
C9 C 0.6155(4) 0.44991(13) 0.46524(17) 0.0376(9) Uani 1 1 d . . .
H9 H 0.5399 0.4389 0.4736 0.045 Uiso 1 1 calc R . .
C10 C 0.6760(4) 0.48355(15) 0.50220(19) 0.0462(10) Uani 1 1 d . . .
H10 H 0.6419 0.4943 0.5361 0.055 Uiso 1 1 calc R . .
C11 C 0.7856(4) 0.50114(14) 0.48918(19) 0.0469(11) Uani 1 1 d . . .
H11 H 0.8252 0.5237 0.5142 0.056 Uiso 1 1 calc R . .
C12 C 0.8371(4) 0.48534(13) 0.43909(18) 0.0393(9) Uani 1 1 d . . .
H12 H 0.9102 0.4976 0.4294 0.047 Uiso 1 1 calc R . .
C13 C 0.7395(3) 0.40530(11) 0.11340(16) 0.0266(7) Uani 1 1 d . . .
C14 C 0.6857(3) 0.40857(12) 0.04909(16) 0.0280(7) Uani 1 1 d . . .
C15 C 0.7651(4) 0.41184(13) 0.00551(17) 0.0337(8) Uani 1 1 d . . .
H15 H 0.7297 0.4136 -0.0365 0.040 Uiso 1 1 calc R . .
C16 C 0.8959(4) 0.41269(13) 0.02016(17) 0.0360(9) Uani 1 1 d . . .
C17 C 0.9452(3) 0.41197(12) 0.08214(17) 0.0337(8) Uani 1 1 d . . .
H17 H 1.0312 0.4135 0.0936 0.040 Uiso 1 1 calc R . .
C18 C 0.8706(3) 0.40895(12) 0.12954(16) 0.0292(8) Uani 1 1 d . . .
C19 C 0.9357(3) 0.40869(12) 0.19296(16) 0.0289(8) Uani 1 1 d . . .
H19 H 1.0222 0.4093 0.1973 0.035 Uiso 1 1 calc R . .
C20 C 0.5434(3) 0.40963(13) 0.02962(16) 0.0325(8) Uani 1 1 d . . .
C21 C 0.5052(4) 0.41393(15) -0.04157(18) 0.0429(10) Uani 1 1 d . . .
H21A H 0.4160 0.4146 -0.0517 0.064 Uiso 1 1 calc R . .
H21B H 0.5367 0.3889 -0.0619 0.064 Uiso 1 1 calc R . .
H21C H 0.5390 0.4409 -0.0557 0.064 Uiso 1 1 calc R . .
C22 C 0.4852(4) 0.36642(16) 0.0499(2) 0.0495(11) Uani 1 1 d . . .
H22A H 0.3965 0.3673 0.0370 0.074 Uiso 1 1 calc R . .
H22B H 0.5035 0.3636 0.0947 0.074 Uiso 1 1 calc R . .
H22C H 0.5191 0.3414 0.0307 0.074 Uiso 1 1 calc R . .
C23 C 0.4908(4) 0.44969(16) 0.0604(2) 0.0482(11) Uani 1 1 d . . .
H23A H 0.5279 0.4765 0.0477 0.072 Uiso 1 1 calc R . .
H23B H 0.5094 0.4468 0.1051 0.072 Uiso 1 1 calc R . .
H23C H 0.4022 0.4509 0.0476 0.072 Uiso 1 1 calc R . .
C24 C 0.9743(4) 0.41457(16) -0.0332(2) 0.0484(11) Uani 1 1 d . . .
C25 C 0.9381(5) 0.45513(19) -0.0743(2) 0.0680(15) Uani 1 1 d . . .
H25A H 0.9521 0.4816 -0.0493 0.102 Uiso 1 1 calc R . .
H25B H 0.8515 0.4532 -0.0921 0.102 Uiso 1 1 calc R . .
H25C H 0.9877 0.4561 -0.1072 0.102 Uiso 1 1 calc R . .
C26 C 0.9477(6) 0.3726(2) -0.0732(3) 0.0817(19) Uani 1 1 d . . .
H26A H 0.9939 0.3737 -0.1076 0.123 Uiso 1 1 calc R . .
H26B H 0.8603 0.3710 -0.0892 0.123 Uiso 1 1 calc R . .
H26C H 0.9723 0.3469 -0.0481 0.123 Uiso 1 1 calc R . .
C27 C 1.1128(4) 0.4175(2) -0.0081(2) 0.0742(17) Uani 1 1 d . . .
H27A H 1.1282 0.4426 0.0196 0.111 Uiso 1 1 calc R . .
H27B H 1.1583 0.4211 -0.0424 0.111 Uiso 1 1 calc R . .
H27C H 1.1394 0.3907 0.0143 0.111 Uiso 1 1 calc R . .
C28 C 0.4494(3) 0.33089(12) 0.29541(16) 0.0261(7) Uani 1 1 d . . .
C29 C 0.3686(3) 0.29568(12) 0.26897(17) 0.0305(8) Uani 1 1 d . . .
C30 C 0.3196(4) 0.26769(13) 0.30915(18) 0.0370(9) Uani 1 1 d . . .
H30 H 0.2675 0.2450 0.2914 0.044 Uiso 1 1 calc R . .
C31 C 0.3419(3) 0.27064(12) 0.37502(17) 0.0323(8) Uani 1 1 d . . .
C32 C 0.4209(3) 0.30341(12) 0.39996(16) 0.0296(8) Uani 1 1 d . . .
H32 H 0.4401 0.3058 0.4433 0.035 Uiso 1 1 calc R . .
C33 C 0.4748(3) 0.33399(12) 0.36251(16) 0.0274(7) Uani 1 1 d . . .
C34 C 0.5476(3) 0.36870(12) 0.39572(16) 0.0272(7) Uani 1 1 d . . .
H34 H 0.5486 0.3693 0.4388 0.033 Uiso 1 1 calc R . .
C35 C 0.3398(4) 0.28901(14) 0.19744(18) 0.0396(9) Uani 1 1 d . . .
C36 C 0.4603(4) 0.27911(16) 0.1727(2) 0.0500(11) Uani 1 1 d . . .
H36A H 0.4423 0.2737 0.1284 0.075 Uiso 1 1 calc R . .
H36B H 0.4992 0.2533 0.1934 0.075 Uiso 1 1 calc R . .
H36C H 0.5156 0.3041 0.1806 0.075 Uiso 1 1 calc R . .
C37 C 0.2771(4) 0.33010(15) 0.16502(19) 0.0471(11) Uani 1 1 d . . .
H37A H 0.3295 0.3556 0.1754 0.071 Uiso 1 1 calc R . .
H37B H 0.1984 0.3349 0.1788 0.071 Uiso 1 1 calc R . .
H37C H 0.2640 0.3257 0.1205 0.071 Uiso 1 1 calc R . .
C38 C 0.2521(5) 0.24933(18) 0.1790(2) 0.0660(15) Uani 1 1 d . . .
H38A H 0.1752 0.2541 0.1945 0.099 Uiso 1 1 calc R . .
H38B H 0.2906 0.2225 0.1968 0.099 Uiso 1 1 calc R . .
H38C H 0.2358 0.2467 0.1342 0.099 Uiso 1 1 calc R . .
C39 C 0.2757(4) 0.23837(13) 0.41356(19) 0.0423(10) Uani 1 1 d . . .
C40 C 0.1360(5) 0.2441(2) 0.3956(3) 0.0763(17) Uani 1 1 d . . .
H40A H 0.1133 0.2740 0.4048 0.115 Uiso 1 1 calc R . .
H40B H 0.0940 0.2236 0.4192 0.115 Uiso 1 1 calc R . .
H40C H 0.1122 0.2384 0.3517 0.115 Uiso 1 1 calc R . .
C41 C 0.3098(6) 0.19074(15) 0.4005(3) 0.0703(16) Uani 1 1 d . . .
H41A H 0.2765 0.1833 0.3579 0.105 Uiso 1 1 calc R . .
H41B H 0.2756 0.1711 0.4283 0.105 Uiso 1 1 calc R . .
H41C H 0.3988 0.1877 0.4069 0.105 Uiso 1 1 calc R . .
C42 C 0.3113(6) 0.24639(17) 0.4835(2) 0.0649(15) Uani 1 1 d . . .
H42A H 0.3991 0.2416 0.4956 0.097 Uiso 1 1 calc R . .
H42B H 0.2661 0.2262 0.5059 0.097 Uiso 1 1 calc R . .
H42C H 0.2912 0.2765 0.4931 0.097 Uiso 1 1 calc R . .
C43 C 0.5348(3) 0.51780(12) 0.23574(15) 0.0270(7) Uani 1 1 d . . .
C44 C 0.6112(3) 0.55322(12) 0.22037(16) 0.0305(8) Uani 1 1 d . . .
C45 C 0.5565(4) 0.59484(13) 0.20649(18) 0.0382(9) Uani 1 1 d . . .
H45 H 0.6064 0.6179 0.1961 0.046 Uiso 1 1 calc R . .
C46 C 0.4334(4) 0.60338(13) 0.20743(19) 0.0418(10) Uani 1 1 d . . .
C47 C 0.3595(4) 0.56855(14) 0.22275(19) 0.0393(9) Uani 1 1 d . . .
H47 H 0.2755 0.5739 0.2234 0.047 Uiso 1 1 calc R . .
C48 C 0.4062(3) 0.52591(12) 0.23723(16) 0.0313(8) Uani 1 1 d . . .
C49 C 0.7510(3) 0.54680(13) 0.21877(18) 0.0352(8) Uani 1 1 d . . .
C50 C 0.8174(4) 0.53267(15) 0.2834(2) 0.0464(10) Uani 1 1 d . . .
H50A H 0.7768 0.5070 0.2972 0.070 Uiso 1 1 calc R . .
H50B H 0.8145 0.5566 0.3126 0.070 Uiso 1 1 calc R . .
H50C H 0.9027 0.5256 0.2811 0.070 Uiso 1 1 calc R . .
C51 C 0.7691(4) 0.51269(14) 0.1688(2) 0.0464(10) Uani 1 1 d . . .
H51A H 0.8565 0.5082 0.1689 0.070 Uiso 1 1 calc R . .
H51B H 0.7309 0.5234 0.1284 0.070 Uiso 1 1 calc R . .
H51C H 0.7312 0.4850 0.1776 0.070 Uiso 1 1 calc R . .
C52 C 0.8146(4) 0.58987(14) 0.2015(2) 0.0492(11) Uani 1 1 d . . .
H52A H 0.9010 0.5841 0.2002 0.074 Uiso 1 1 calc R . .
H52B H 0.8077 0.6123 0.2324 0.074 Uiso 1 1 calc R . .
H52C H 0.7747 0.6001 0.1612 0.074 Uiso 1 1 calc R . .
C53 C 0.3796(5) 0.64972(15) 0.1930(3) 0.0613(13) Uani 1 1 d . . .
H53A H 0.4436 0.6716 0.2044 0.092 Uiso 1 1 calc R . .
H53B H 0.3130 0.6548 0.2165 0.092 Uiso 1 1 calc R . .
H53C H 0.3483 0.6520 0.1490 0.092 Uiso 1 1 calc R . .
C54 C 0.3200(3) 0.48975(13) 0.25585(18) 0.0346(8) Uani 1 1 d . . .
C55 C 0.1865(4) 0.50664(17) 0.2570(2) 0.0525(12) Uani 1 1 d . . .
H55A H 0.1893 0.5319 0.2844 0.079 Uiso 1 1 calc R . .
H55B H 0.1383 0.4834 0.2720 0.079 Uiso 1 1 calc R . .
H55C H 0.1490 0.5151 0.2155 0.079 Uiso 1 1 calc R . .
C56 C 0.3694(4) 0.47250(15) 0.32183(19) 0.0466(10) Uani 1 1 d . . .
H56A H 0.4515 0.4605 0.3228 0.070 Uiso 1 1 calc R . .
H56B H 0.3150 0.4496 0.3328 0.070 Uiso 1 1 calc R . .
H56C H 0.3726 0.4966 0.3513 0.070 Uiso 1 1 calc R . .
C57 C 0.3083(4) 0.45169(15) 0.2075(2) 0.0470(10) Uani 1 1 d . . .
H57A H 0.2700 0.4628 0.1674 0.071 Uiso 1 1 calc R . .
H57B H 0.2579 0.4283 0.2206 0.071 Uiso 1 1 calc R . .
H57C H 0.3896 0.4403 0.2045 0.071 Uiso 1 1 calc R . .
C58 C 0.8094(5) 0.30537(16) 0.2410(3) 0.0621(13) Uani 1 1 d . . .
H58A H 0.8940 0.3134 0.2365 0.075 Uiso 1 1 calc R . .
H58B H 0.7558 0.3099 0.2012 0.075 Uiso 1 1 calc R . .
C59 C 0.8036(7) 0.25743(18) 0.2619(3) 0.0854(19) Uani 1 1 d . . .
H59A H 0.7395 0.2413 0.2344 0.102 Uiso 1 1 calc R . .
H59B H 0.8829 0.2427 0.2616 0.102 Uiso 1 1 calc R . .
C60 C 0.7737(7) 0.25937(18) 0.3267(4) 0.091(2) Uani 1 1 d . . .
H60A H 0.6876 0.2511 0.3271 0.109 Uiso 1 1 calc R . .
H60B H 0.8273 0.2395 0.3543 0.109 Uiso 1 1 calc R . .
C61 C 0.7962(5) 0.30654(15) 0.3462(2) 0.0590(13) Uani 1 1 d . . .
H61A H 0.7424 0.3152 0.3759 0.071 Uiso 1 1 calc R . .
H61B H 0.8822 0.3110 0.3653 0.071 Uiso 1 1 calc R . .
O6 O 1.0034(12) 0.1032(4) 0.0694(6) 0.260(3) Uiso 1 1 d D . .
C62 C 1.0238(16) 0.1496(5) 0.0804(8) 0.260(3) Uiso 1 1 d D . .
H62A H 0.9664 0.1668 0.0507 0.312 Uiso 1 1 calc R . .
H62B H 1.1082 0.1575 0.0754 0.312 Uiso 1 1 calc R . .
C63 C 1.0029(16) 0.1593(6) 0.1465(8) 0.260(3) Uiso 1 1 d D . .
H63A H 0.9756 0.1898 0.1507 0.312 Uiso 1 1 calc R . .
H63B H 1.0779 0.1540 0.1765 0.312 Uiso 1 1 calc R . .
C64 C 0.9007(15) 0.1262(6) 0.1550(8) 0.260(3) Uiso 1 1 d D . .
H64A H 0.8224 0.1412 0.1570 0.312 Uiso 1 1 calc R . .
H64B H 0.9237 0.1085 0.1926 0.312 Uiso 1 1 calc R . .
C65 C 0.8923(15) 0.0974(6) 0.0959(8) 0.260(3) Uiso 1 1 d D . .
H65A H 0.8827 0.0664 0.1064 0.312 Uiso 1 1 calc R . .
H65B H 0.8205 0.1062 0.0658 0.312 Uiso 1 1 calc R . .
O7 O 0.8556(17) 0.2385(6) -0.0005(7) 0.185(3) Uiso 0.50 1 d PD A 1
C66 C 0.9329(14) 0.2530(9) 0.0547(10) 0.185(3) Uiso 0.50 1 d PD A 1
C67 C 0.852(2) 0.2583(9) 0.1072(7) 0.185(3) Uiso 0.50 1 d PD A 1
C68 C 0.7169(17) 0.2514(9) 0.0737(10) 0.185(3) Uiso 0.50 1 d PD A 1
C69 C 0.7300(16) 0.2339(9) 0.0080(9) 0.185(3) Uiso 0.50 1 d PD A 1
O7A O 0.8727(17) 0.2844(5) 0.0841(7) 0.185(3) Uiso 0.50 1 d PD B 2
C66A C 0.7446(17) 0.2746(9) 0.0700(9) 0.185(3) Uiso 0.50 1 d PD B 2
C67A C 0.7121(16) 0.2661(9) -0.0013(10) 0.185(3) Uiso 0.50 1 d PD B 2
C68A C 0.838(2) 0.2683(9) -0.0250(7) 0.185(3) Uiso 0.50 1 d PD B 2
C69A C 0.9359(14) 0.2739(9) 0.0344(10) 0.185(3) Uiso 0.50 1 d PD B 2
O8 O 0.4523(15) 0.0831(4) 0.1169(7) 0.165(2) Uiso 0.50 1 d PD C 1
C70 C 0.3566(13) 0.0979(6) 0.0707(10) 0.165(2) Uiso 0.50 1 d PD C 1
C71 C 0.3901(16) 0.1460(6) 0.0531(10) 0.165(2) Uiso 0.50 1 d PD C 1
C72 C 0.5364(16) 0.1449(6) 0.0680(10) 0.165(2) Uiso 0.50 1 d PD C 1
C73 C 0.5650(13) 0.1065(7) 0.1144(10) 0.165(2) Uiso 0.50 1 d PD C 1
O8A O 0.5109(12) 0.1472(5) 0.1374(6) 0.165(2) Uiso 0.50 1 d PD D 2
C70A C 0.3833(16) 0.1336(7) 0.1433(7) 0.165(2) Uiso 0.50 1 d PD D 2
C71A C 0.3375(16) 0.1076(7) 0.0829(9) 0.165(2) Uiso 0.50 1 d PD D 2
C72A C 0.4167(19) 0.1281(7) 0.0348(6) 0.165(2) Uiso 0.50 1 d PD D 2
C73A C 0.4982(17) 0.1633(6) 0.0747(8) 0.165(2) Uiso 0.50 1 d PD D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O4 2.207(2) . ?
Nd1 O2 2.235(2) . ?
Nd1 O3 2.272(2) . ?
Nd1 O1 2.587(2) . ?
Nd1 N1 2.615(3) . ?
Nd1 N2 2.619(3) . ?
Nd1 O5 2.637(3) . ?
N1 C19 1.293(4) . ?
N1 C2 1.419(4) . ?
N2 C34 1.283(4) . ?
N2 C8 1.422(4) . ?
O1 C7 1.393(4) . ?
O1 C1 1.398(4) . ?
O2 C13 1.314(4) . ?
O3 C28 1.296(4) . ?
O4 C43 1.346(4) . ?
O5 C58 1.437(5) . ?
O5 C61 1.437(5) . ?
C1 C6 1.382(5) . ?
C1 C2 1.393(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.382(5) . ?
C7 C8 1.384(5) . ?
C8 C9 1.392(5) . ?
C9 C10 1.387(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.416(5) . ?
C13 C14 1.423(5) . ?
C14 C15 1.378(5) . ?
C14 C20 1.537(5) . ?
C15 C16 1.408(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(5) . ?
C16 C24 1.541(5) . ?
C17 C18 1.407(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.439(5) . ?
C19 H19 0.9300 . ?
C20 C23 1.529(5) . ?
C20 C21 1.534(5) . ?
C20 C22 1.538(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C27 1.520(7) . ?
C24 C25 1.521(7) . ?
C24 C26 1.529(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.434(5) . ?
C28 C33 1.436(5) . ?
C29 C30 1.375(5) . ?
C29 C35 1.541(5) . ?
C30 C31 1.409(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.360(5) . ?
C31 C39 1.530(5) . ?
C32 C33 1.412(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.431(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.521(6) . ?
C35 C37 1.526(6) . ?
C35 C38 1.539(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C41 1.516(6) . ?
C39 C40 1.516(7) . ?
C39 C42 1.518(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.421(5) . ?
C43 C48 1.425(5) . ?
C44 C45 1.396(5) . ?
C44 C49 1.538(5) . ?
C45 C46 1.367(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(6) . ?
C46 C53 1.522(6) . ?
C47 C48 1.394(5) . ?
C47 H47 0.9300 . ?
C48 C54 1.529(5) . ?
C49 C51 1.524(6) . ?
C49 C50 1.528(5) . ?
C49 C52 1.540(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C56 1.532(5) . ?
C54 C57 1.540(6) . ?
C54 C55 1.541(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.513(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.488(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.487(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
O6 C62 1.423(9) . ?
O6 C65 1.427(9) . ?
C62 C63 1.512(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.525(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.534(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
O7 C69 1.413(8) . ?
O7 C66 1.414(8) . ?
C66 C67 1.546(9) . ?
C67 C68 1.549(9) . ?
C68 C69 1.542(9) . ?
O7A C69A 1.401(9) . ?
O7A C66A 1.409(9) . ?
C66A C67A 1.546(9) . ?
C67A C68A 1.541(9) . ?
C68A C69A 1.538(9) . ?
O8 C70 1.396(9) . ?
O8 C73 1.421(8) . ?
C70 C71 1.553(9) . ?
C71 C72 1.573(9) . ?
C72 C73 1.528(9) . ?
O8A C73A 1.425(9) . ?
O8A C70A 1.471(9) . ?
C70A C71A 1.535(9) . ?
C71A C72A 1.576(9) . ?
C72A C73A 1.549(9) . ?

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
O4 Nd1 O2 95.42(9) . . ?
O4 Nd1 O3 110.29(8) . . ?
O2 Nd1 O3 96.67(8) . . ?
O4 Nd1 O1 89.23(8) . . ?
O2 Nd1 O1 129.50(8) . . ?
O3 Nd1 O1 128.50(8) . . ?
O4 Nd1 N1 109.81(9) . . ?
O2 Nd1 N1 70.09(8) . . ?
O3 Nd1 N1 138.72(9) . . ?
O1 Nd1 N1 61.18(8) . . ?
O4 Nd1 N2 94.21(9) . . ?
O2 Nd1 N2 165.79(9) . . ?
O3 Nd1 N2 70.13(8) . . ?
O1 Nd1 N2 61.00(8) . . ?
N1 Nd1 N2 116.10(9) . . ?
O4 Nd1 O5 169.83(9) . . ?
O2 Nd1 O5 92.26(9) . . ?
O3 Nd1 O5 75.32(9) . . ?
O1 Nd1 O5 80.73(9) . . ?
N1 Nd1 O5 66.70(9) . . ?
N2 Nd1 O5 79.54(9) . . ?
C19 N1 C2 117.5(3) . . ?
C19 N1 Nd1 127.9(2) . . ?
C2 N1 Nd1 114.3(2) . . ?
C34 N2 C8 118.1(3) . . ?
C34 N2 Nd1 128.2(2) . . ?
C8 N2 Nd1 113.7(2) . . ?
C7 O1 C1 119.5(3) . . ?
C7 O1 Nd1 116.62(19) . . ?
C1 O1 Nd1 117.31(19) . . ?
C13 O2 Nd1 146.9(2) . . ?
C28 O3 Nd1 144.5(2) . . ?
C43 O4 Nd1 173.3(2) . . ?
C58 O5 C61 106.4(3) . . ?
C58 O5 Nd1 119.1(3) . . ?
C61 O5 Nd1 134.4(3) . . ?
C6 C1 C2 122.4(3) . . ?
C6 C1 O1 123.3(3) . . ?
C2 C1 O1 114.1(3) . . ?
C1 C2 C3 116.8(3) . . ?
C1 C2 N1 118.7(3) . . ?
C3 C2 N1 124.2(3) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C12 C7 C8 122.2(3) . . ?
C12 C7 O1 121.9(3) . . ?
C8 C7 O1 115.7(3) . . ?
C7 C8 C9 117.9(3) . . ?
C7 C8 N2 117.4(3) . . ?
C9 C8 N2 124.6(3) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 118.9(4) . . ?
C11 C12 H12 120.6 . . ?
C7 C12 H12 120.6 . . ?
O2 C13 C18 119.7(3) . . ?
O2 C13 C14 121.9(3) . . ?
C18 C13 C14 118.5(3) . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 C20 121.6(3) . . ?
C13 C14 C20 120.6(3) . . ?
C14 C15 C16 124.6(3) . . ?
C14 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
C17 C16 C15 116.5(3) . . ?
C17 C16 C24 124.1(4) . . ?
C15 C16 C24 119.4(3) . . ?
C16 C17 C18 122.4(4) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 C19 116.1(3) . . ?
C13 C18 C19 123.9(3) . . ?
N1 C19 C18 128.8(3) . . ?
N1 C19 H19 115.6 . . ?
C18 C19 H19 115.6 . . ?
C23 C20 C21 108.0(3) . . ?
C23 C20 C14 109.1(3) . . ?
C21 C20 C14 112.1(3) . . ?
C23 C20 C22 109.9(3) . . ?
C21 C20 C22 107.4(3) . . ?
C14 C20 C22 110.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 108.2(4) . . ?
C27 C24 C26 109.7(4) . . ?
C25 C24 C26 108.8(4) . . ?
C27 C24 C16 111.6(4) . . ?
C25 C24 C16 110.1(4) . . ?
C26 C24 C16 108.4(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 C29 122.1(3) . . ?
O3 C28 C33 120.7(3) . . ?
C29 C28 C33 117.2(3) . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 C35 121.1(3) . . ?
C28 C29 C35 120.6(3) . . ?
C29 C30 C31 125.3(4) . . ?
C29 C30 H30 117.3 . . ?
C31 C30 H30 117.3 . . ?
C32 C31 C30 116.3(3) . . ?
C32 C31 C39 124.4(3) . . ?
C30 C31 C39 119.4(3) . . ?
C31 C32 C33 122.5(3) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C34 115.7(3) . . ?
C32 C33 C28 120.4(3) . . ?
C34 C33 C28 123.8(3) . . ?
N2 C34 C33 128.5(3) . . ?
N2 C34 H34 115.8 . . ?
C33 C34 H34 115.8 . . ?
C36 C35 C37 110.1(3) . . ?
C36 C35 C38 106.9(4) . . ?
C37 C35 C38 107.1(4) . . ?
C36 C35 C29 109.3(3) . . ?
C37 C35 C29 111.1(3) . . ?
C38 C35 C29 112.3(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 108.9(4) . . ?
C41 C39 C42 107.7(4) . . ?
C40 C39 C42 108.8(4) . . ?
C41 C39 C31 110.2(3) . . ?
C40 C39 C31 109.1(3) . . ?
C42 C39 C31 112.0(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C43 C44 120.8(3) . . ?
O4 C43 C48 119.9(3) . . ?
C44 C43 C48 119.3(3) . . ?
C45 C44 C43 118.4(3) . . ?
C45 C44 C49 119.7(3) . . ?
C43 C44 C49 121.9(3) . . ?
C46 C45 C44 123.3(4) . . ?
C46 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C45 C46 C47 117.8(4) . . ?
C45 C46 C53 120.9(4) . . ?
C47 C46 C53 121.3(4) . . ?
C46 C47 C48 122.8(4) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C47 C48 C43 118.4(3) . . ?
C47 C48 C54 119.7(3) . . ?
C43 C48 C54 121.9(3) . . ?
C51 C49 C50 111.5(3) . . ?
C51 C49 C44 109.9(3) . . ?
C50 C49 C44 109.8(3) . . ?
C51 C49 C52 106.2(3) . . ?
C50 C49 C52 106.8(3) . . ?
C44 C49 C52 112.6(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 C56 110.3(3) . . ?
C48 C54 C57 109.7(3) . . ?
C56 C54 C57 111.1(3) . . ?
C48 C54 C55 112.9(3) . . ?
C56 C54 C55 106.7(3) . . ?
C57 C54 C55 106.2(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O5 C58 C59 105.9(4) . . ?
O5 C58 H58A 110.6 . . ?
C59 C58 H58A 110.6 . . ?
O5 C58 H58B 110.6 . . ?
C59 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
C60 C59 C58 105.6(5) . . ?
C60 C59 H59A 110.6 . . ?
C58 C59 H59A 110.6 . . ?
C60 C59 H59B 110.6 . . ?
C58 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
C61 C60 C59 104.7(5) . . ?
C61 C60 H60A 110.8 . . ?
C59 C60 H60A 110.8 . . ?
C61 C60 H60B 110.8 . . ?
C59 C60 H60B 110.8 . . ?
H60A C60 H60B 108.9 . . ?
O5 C61 C60 104.6(5) . . ?
O5 C61 H61A 110.8 . . ?
C60 C61 H61A 110.8 . . ?
O5 C61 H61B 110.8 . . ?
C60 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C62 O6 C65 99.9(13) . . ?
O6 C62 C63 107.7(13) . . ?
O6 C62 H62A 110.2 . . ?
C63 C62 H62A 110.2 . . ?
O6 C62 H62B 110.2 . . ?
C63 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
C62 C63 C64 102.1(13) . . ?
C62 C63 H63A 111.4 . . ?
C64 C63 H63A 111.4 . . ?
C62 C63 H63B 111.4 . . ?
C64 C63 H63B 111.4 . . ?
H63A C63 H63B 109.2 . . ?
C63 C64 C65 102.4(13) . . ?
C63 C64 H64A 111.3 . . ?
C65 C64 H64A 111.3 . . ?
C63 C64 H64B 111.3 . . ?
C65 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
O6 C65 C64 108.8(13) . . ?
O6 C65 H65A 109.9 . . ?
C64 C65 H65A 109.9 . . ?
O6 C65 H65B 109.9 . . ?
C64 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C69 O7 C66 112.2(6) . . ?
O7 C66 C67 108.7(5) . . ?
C66 C67 C68 104.5(5) . . ?
C69 C68 C67 104.8(5) . . ?
O7 C69 C68 108.6(6) . . ?
C69A O7A C66A 112.0(6) . . ?
O7A C66A C67A 108.2(6) . . ?
C68A C67A C66A 104.4(5) . . ?
C69A C68A C67A 105.1(5) . . ?
O7A C69A C68A 107.9(6) . . ?
C70 O8 C73 111.4(6) . . ?
O8 C70 C71 107.1(7) . . ?
C70 C71 C72 101.5(6) . . ?
C73 C72 C71 104.1(6) . . ?
O8 C73 C72 108.1(5) . . ?
C73A O8A C70A 103.1(7) . . ?
O8A C70A C71A 104.5(7) . . ?
C70A C71A C72A 103.0(5) . . ?
C73A C72A C71A 102.9(5) . . ?
O8A C73A C72A 105.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.082
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s140509d
_audit_block_doi                 10.5517/cc149j32
_database_code_depnum_ccdc_archive 'CCDC 1051833'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 6'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H68 N3 O3 Si2 Yb, C4H8O'
_chemical_formula_sum            'C52 H76 N3 O4 Si2 Yb'
_chemical_formula_weight         1036.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.715(10)
_cell_length_b                   14.656(8)
_cell_length_c                   20.41(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.17(2)
_cell_angle_gamma                90.00
_cell_volume                     5247(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      35.0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2156
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2561
_exptl_absorpt_correction_T_max  0.5214
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            25045
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9748
_reflns_number_gt                8184
_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  'CrystalStructure 3.8'

_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)+(0.0483P)²+4.6675P] 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         9748
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.757130(14) 0.211714(18) 0.563555(13) 0.02571(10) Uani 1 1 d . . .
N1 N 0.7512(3) 0.1242(4) 0.6661(3) 0.0292(12) Uani 1 1 d . . .
N2 N 0.8403(3) 0.3386(4) 0.5990(2) 0.0311(12) Uani 1 1 d . . .
N3 N 0.7542(3) 0.0849(4) 0.5055(3) 0.0318(12) Uani 1 1 d . . .
O1 O 0.8879(2) 0.1780(3) 0.6446(2) 0.0333(10) Uani 1 1 d . . .
O2 O 0.6521(2) 0.2438(3) 0.5944(2) 0.0340(11) Uani 1 1 d . . .
O3 O 0.7422(2) 0.3082(3) 0.4840(2) 0.0312(10) Uani 1 1 d . . .
O4 O 0.7051(4) 0.0954(5) 0.8775(3) 0.078(2) Uani 1 1 d . . .
Si1 Si 0.67449(11) 0.01784(15) 0.48629(10) 0.0412(5) Uani 1 1 d . . .
Si2 Si 0.83499(12) 0.06347(16) 0.46989(11) 0.0452(5) Uani 1 1 d . . .
C1 C 0.8840(4) 0.0901(4) 0.6724(3) 0.0345(16) Uani 1 1 d . . .
C2 C 0.8127(4) 0.0619(5) 0.6831(3) 0.0334(15) Uani 1 1 d . . .
C3 C 0.8055(4) -0.0264(5) 0.7074(4) 0.0478(19) Uani 1 1 d . . .
H3 H 0.7576 -0.0487 0.7127 0.057 Uiso 1 1 calc R . .
C4 C 0.8694(5) -0.0805(6) 0.7235(4) 0.060(2) Uani 1 1 d . . .
H4 H 0.8647 -0.1382 0.7415 0.072 Uiso 1 1 calc R . .
C5 C 0.9407(5) -0.0488(6) 0.7129(5) 0.066(3) Uani 1 1 d . . .
H5 H 0.9836 -0.0852 0.7238 0.079 Uiso 1 1 calc R . .
C6 C 0.9476(4) 0.0369(5) 0.6861(4) 0.048(2) Uani 1 1 d . . .
H6 H 0.9948 0.0579 0.6775 0.058 Uiso 1 1 calc R . .
C7 C 0.9012(3) 0.2503(5) 0.6905(3) 0.0296(14) Uani 1 1 d . . .
C8 C 0.8772(3) 0.3343(5) 0.6658(3) 0.0305(14) Uani 1 1 d . . .
C9 C 0.8893(4) 0.4087(5) 0.7082(3) 0.0400(17) Uani 1 1 d . . .
H9 H 0.8731 0.4663 0.6931 0.048 Uiso 1 1 calc R . .
C10 C 0.9249(4) 0.3986(5) 0.7722(4) 0.0470(19) Uani 1 1 d . . .
H10 H 0.9325 0.4492 0.7999 0.056 Uiso 1 1 calc R . .
C11 C 0.9489(4) 0.3147(6) 0.7949(4) 0.051(2) Uani 1 1 d . . .
H11 H 0.9735 0.3085 0.8381 0.061 Uiso 1 1 calc R . .
C12 C 0.9373(4) 0.2389(6) 0.7549(4) 0.0443(19) Uani 1 1 d . . .
H12 H 0.9533 0.1815 0.7707 0.053 Uiso 1 1 calc R . .
C13 C 0.6059(4) 0.2302(4) 0.6383(3) 0.0312(15) Uani 1 1 d . . .
C14 C 0.5302(4) 0.2672(5) 0.6316(3) 0.0335(15) Uani 1 1 d . . .
C15 C 0.4847(4) 0.2483(5) 0.6790(3) 0.0386(17) Uani 1 1 d . . .
H15 H 0.4359 0.2730 0.6734 0.046 Uiso 1 1 calc R . .
C16 C 0.5067(4) 0.1944(5) 0.7353(3) 0.0345(16) Uani 1 1 d . . .
C17 C 0.5781(4) 0.1592(5) 0.7415(3) 0.0383(16) Uani 1 1 d . . .
H17 H 0.5951 0.1241 0.7786 0.046 Uiso 1 1 calc R . .
C18 C 0.6277(4) 0.1735(5) 0.6942(3) 0.0320(15) Uani 1 1 d . . .
C19 C 0.6984(4) 0.1255(5) 0.7033(3) 0.0366(16) Uani 1 1 d . . .
H19 H 0.7076 0.0901 0.7414 0.044 Uiso 1 1 calc R . .
C20 C 0.5017(4) 0.3273(5) 0.5708(4) 0.0410(17) Uani 1 1 d . . .
C21 C 0.5550(5) 0.4099(5) 0.5685(5) 0.061(2) Uani 1 1 d . . .
H21A H 0.6052 0.3890 0.5634 0.091 Uiso 1 1 calc R . .
H21B H 0.5573 0.4440 0.6088 0.091 Uiso 1 1 calc R . .
H21C H 0.5359 0.4482 0.5317 0.091 Uiso 1 1 calc R . .
C22 C 0.4986(4) 0.2711(6) 0.5081(4) 0.058(2) Uani 1 1 d . . .
H22A H 0.5487 0.2485 0.5042 0.087 Uiso 1 1 calc R . .
H22B H 0.4809 0.3085 0.4704 0.087 Uiso 1 1 calc R . .
H22C H 0.4644 0.2207 0.5099 0.087 Uiso 1 1 calc R . .
C23 C 0.4211(4) 0.3640(6) 0.5741(4) 0.063(3) Uani 1 1 d . . .
H23A H 0.4062 0.4041 0.5373 0.095 Uiso 1 1 calc R . .
H23B H 0.4207 0.3970 0.6147 0.095 Uiso 1 1 calc R . .
H23C H 0.3859 0.3140 0.5723 0.095 Uiso 1 1 calc R . .
C24 C 0.4502(4) 0.1735(5) 0.7830(4) 0.0436(18) Uani 1 1 d . . .
C25 C 0.3856(5) 0.1170(7) 0.7474(5) 0.073(3) Uani 1 1 d . . .
H25A H 0.4053 0.0603 0.7334 0.110 Uiso 1 1 calc R . .
H25B H 0.3614 0.1499 0.7094 0.110 Uiso 1 1 calc R . .
H25C H 0.3489 0.1049 0.7767 0.110 Uiso 1 1 calc R . .
C26 C 0.4178(5) 0.2618(6) 0.8071(5) 0.072(3) Uani 1 1 d . . .
H26A H 0.3815 0.2477 0.8364 0.108 Uiso 1 1 calc R . .
H26B H 0.3930 0.2957 0.7699 0.108 Uiso 1 1 calc R . .
H26C H 0.4584 0.2977 0.8303 0.108 Uiso 1 1 calc R . .
C27 C 0.4858(5) 0.1206(7) 0.8435(4) 0.074(3) Uani 1 1 d . . .
H27A H 0.5049 0.0634 0.8299 0.112 Uiso 1 1 calc R . .
H27B H 0.4481 0.1096 0.8720 0.112 Uiso 1 1 calc R . .
H27C H 0.5270 0.1553 0.8669 0.112 Uiso 1 1 calc R . .
C28 C 0.7681(3) 0.3834(4) 0.4601(3) 0.0265(13) Uani 1 1 d . . .
C29 C 0.7393(3) 0.4186(4) 0.3959(3) 0.0295(14) Uani 1 1 d . . .
C30 C 0.7694(4) 0.4992(5) 0.3769(3) 0.0382(17) Uani 1 1 d . . .
H30 H 0.7498 0.5218 0.3354 0.046 Uiso 1 1 calc R . .
C31 C 0.8273(4) 0.5508(5) 0.4145(3) 0.0367(16) Uani 1 1 d . . .
C32 C 0.8551(4) 0.5158(5) 0.4750(3) 0.0367(16) Uani 1 1 d . . .
H32 H 0.8938 0.5470 0.5014 0.044 Uiso 1 1 calc R . .
C33 C 0.8273(3) 0.4341(5) 0.4989(3) 0.0315(15) Uani 1 1 d . . .
C34 C 0.8580(4) 0.4079(5) 0.5654(3) 0.0334(15) Uani 1 1 d . . .
H34 H 0.8956 0.4461 0.5870 0.040 Uiso 1 1 calc R . .
C35 C 0.6749(4) 0.3682(5) 0.3519(3) 0.0366(16) Uani 1 1 d . . .
C36 C 0.6046(4) 0.3649(6) 0.3868(4) 0.053(2) Uani 1 1 d . . .
H36A H 0.5875 0.4259 0.3935 0.079 Uiso 1 1 calc R . .
H36B H 0.6170 0.3350 0.4288 0.079 Uiso 1 1 calc R . .
H36C H 0.5648 0.3317 0.3600 0.079 Uiso 1 1 calc R . .
C37 C 0.6992(5) 0.2705(6) 0.3376(4) 0.058(2) Uani 1 1 d . . .
H37A H 0.6581 0.2399 0.3106 0.087 Uiso 1 1 calc R . .
H37B H 0.7118 0.2381 0.3786 0.087 Uiso 1 1 calc R . .
H37C H 0.7430 0.2724 0.3148 0.087 Uiso 1 1 calc R . .
C38 C 0.6524(5) 0.4156(6) 0.2853(4) 0.061(2) Uani 1 1 d . . .
H38A H 0.6157 0.3789 0.2579 0.092 Uiso 1 1 calc R . .
H38B H 0.6968 0.4236 0.2639 0.092 Uiso 1 1 calc R . .
H38C H 0.6305 0.4741 0.2924 0.092 Uiso 1 1 calc R . .
C39 C 0.8557(4) 0.6411(5) 0.3877(4) 0.0446(18) Uani 1 1 d . . .
C40 C 0.8874(6) 0.6257(6) 0.3240(5) 0.086(3) Uani 1 1 d . . .
H40A H 0.8475 0.6049 0.2906 0.129 Uiso 1 1 calc R . .
H40B H 0.9270 0.5806 0.3309 0.129 Uiso 1 1 calc R . .
H40C H 0.9080 0.6819 0.3100 0.129 Uiso 1 1 calc R . .
C41 C 0.7904(6) 0.7073(6) 0.3735(6) 0.094(4) Uani 1 1 d . . .
H41A H 0.8083 0.7629 0.3562 0.141 Uiso 1 1 calc R . .
H41B H 0.7700 0.7200 0.4136 0.141 Uiso 1 1 calc R . .
H41C H 0.7513 0.6811 0.3416 0.141 Uiso 1 1 calc R . .
C42 C 0.9182(7) 0.6854(7) 0.4352(6) 0.111(5) Uani 1 1 d . . .
H42A H 0.9346 0.7403 0.4158 0.166 Uiso 1 1 calc R . .
H42B H 0.9604 0.6441 0.4442 0.166 Uiso 1 1 calc R . .
H42C H 0.8992 0.7000 0.4757 0.166 Uiso 1 1 calc R . .
C43 C 0.6179(5) 0.0079(7) 0.5572(4) 0.068(3) Uani 1 1 d . . .
H43A H 0.6478 -0.0231 0.5934 0.102 Uiso 1 1 calc R . .
H43B H 0.5721 -0.0262 0.5433 0.102 Uiso 1 1 calc R . .
H43C H 0.6049 0.0677 0.5711 0.102 Uiso 1 1 calc R . .
C44 C 0.6950(6) -0.1026(6) 0.4656(5) 0.080(3) Uani 1 1 d . . .
H44A H 0.7197 -0.1039 0.4267 0.121 Uiso 1 1 calc R . .
H44B H 0.6480 -0.1362 0.4575 0.121 Uiso 1 1 calc R . .
H44C H 0.7277 -0.1297 0.5019 0.121 Uiso 1 1 calc R . .
C45 C 0.6070(5) 0.0661(7) 0.4148(4) 0.073(3) Uani 1 1 d . . .
H45A H 0.5940 0.1277 0.4247 0.109 Uiso 1 1 calc R . .
H45B H 0.5615 0.0297 0.4078 0.109 Uiso 1 1 calc R . .
H45C H 0.6311 0.0654 0.3755 0.109 Uiso 1 1 calc R . .
C46 C 0.8902(5) -0.0385(7) 0.5082(5) 0.082(3) Uani 1 1 d . . .
H46A H 0.9004 -0.0307 0.5553 0.122 Uiso 1 1 calc R . .
H46B H 0.9375 -0.0434 0.4906 0.122 Uiso 1 1 calc R . .
H46C H 0.8607 -0.0929 0.4981 0.122 Uiso 1 1 calc R . .
C47 C 0.8176(6) 0.0429(7) 0.3786(4) 0.072(3) Uani 1 1 d . . .
H47A H 0.7862 0.0909 0.3575 0.108 Uiso 1 1 calc R . .
H47B H 0.7921 -0.0145 0.3699 0.108 Uiso 1 1 calc R . .
H47C H 0.8654 0.0418 0.3617 0.108 Uiso 1 1 calc R . .
C48 C 0.9008(4) 0.1647(6) 0.4845(4) 0.057(2) Uani 1 1 d . . .
H48A H 0.8730 0.2195 0.4712 0.086 Uiso 1 1 calc R . .
H48B H 0.9420 0.1578 0.4590 0.086 Uiso 1 1 calc R . .
H48C H 0.9208 0.1684 0.5306 0.086 Uiso 1 1 calc R . .
C49 C 0.7164(7) 0.1884(9) 0.8936(7) 0.106(4) Uani 1 1 d . . .
H49A H 0.7151 0.1982 0.9404 0.127 Uiso 1 1 calc R . .
H49B H 0.6769 0.2253 0.8686 0.127 Uiso 1 1 calc R . .
C50 C 0.7928(8) 0.2135(9) 0.8762(7) 0.114(5) Uani 1 1 d . . .
H50A H 0.8201 0.2525 0.9099 0.137 Uiso 1 1 calc R . .
H50B H 0.7877 0.2450 0.8340 0.137 Uiso 1 1 calc R . .
C51 C 0.8332(6) 0.1243(8) 0.8725(5) 0.087(3) Uani 1 1 d . . .
H51A H 0.8447 0.1132 0.8281 0.104 Uiso 1 1 calc R . .
H51B H 0.8804 0.1231 0.9031 0.104 Uiso 1 1 calc R . .
C52 C 0.7782(5) 0.0554(8) 0.8913(5) 0.086(3) Uani 1 1 d . . .
H52A H 0.7805 0.0000 0.8657 0.103 Uiso 1 1 calc R . .
H52B H 0.7898 0.0405 0.9379 0.103 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 O2 2.101(4) . ?
Yb1 O3 2.141(4) . ?
Yb1 N3 2.202(5) . ?
Yb1 N2 2.419(5) . ?
Yb1 N1 2.471(5) . ?
Yb1 O1 2.694(4) . ?
Yb1 Si2 3.321(3) . ?
Yb1 Si1 3.471(2) . ?
N1 C19 1.286(8) . ?
N1 C2 1.427(8) . ?
N2 C34 1.289(8) . ?
N2 C8 1.428(7) . ?
N3 Si1 1.719(6) . ?
N3 Si2 1.724(5) . ?
O1 C7 1.412(8) . ?
O1 C1 1.414(8) . ?
O2 C13 1.311(7) . ?
O3 C28 1.315(7) . ?
O4 C49 1.410(13) . ?
O4 C52 1.412(11) . ?
Si1 C44 1.862(9) . ?
Si1 C43 1.880(8) . ?
Si1 C45 1.888(9) . ?
Si2 C47 1.869(9) . ?
Si2 C48 1.884(8) . ?
Si2 C46 1.893(10) . ?
C1 C6 1.366(9) . ?
C1 C2 1.375(9) . ?
C2 C3 1.397(9) . ?
C3 C4 1.384(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.375(9) . ?
C7 C12 1.388(9) . ?
C8 C9 1.390(9) . ?
C9 C10 1.375(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.421(9) . ?
C13 C14 1.436(8) . ?
C14 C15 1.372(9) . ?
C14 C20 1.548(9) . ?
C15 C16 1.404(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.355(9) . ?
C16 C24 1.523(9) . ?
C17 C18 1.411(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(9) . ?
C19 H19 0.9300 . ?
C20 C22 1.517(11) . ?
C20 C23 1.537(9) . ?
C20 C21 1.540(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.513(11) . ?
C24 C27 1.518(10) . ?
C24 C26 1.526(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.429(8) . ?
C28 C29 1.433(8) . ?
C29 C30 1.374(9) . ?
C29 C35 1.537(9) . ?
C30 C31 1.410(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(9) . ?
C31 C39 1.545(9) . ?
C32 C33 1.409(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.442(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.520(9) . ?
C35 C38 1.528(9) . ?
C35 C37 1.535(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.505(11) . ?
C39 C41 1.505(12) . ?
C39 C42 1.510(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.492(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.498(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.491(13) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 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 Yb1 O3 93.47(17) . . ?
O2 Yb1 N3 113.34(19) . . ?
O3 Yb1 N3 99.10(19) . . ?
O2 Yb1 N2 105.43(19) . . ?
O3 Yb1 N2 73.95(17) . . ?
N3 Yb1 N2 141.01(19) . . ?
O2 Yb1 N1 73.47(17) . . ?
O3 Yb1 N1 165.96(16) . . ?
N3 Yb1 N1 91.01(19) . . ?
N2 Yb1 N1 104.07(17) . . ?
O2 Yb1 O1 125.31(16) . . ?
O3 Yb1 O1 126.12(15) . . ?
N3 Yb1 O1 97.36(17) . . ?
N2 Yb1 O1 61.54(16) . . ?
N1 Yb1 O1 61.38(15) . . ?
O2 Yb1 Si2 140.99(14) . . ?
O3 Yb1 Si2 90.69(14) . . ?
N3 Yb1 Si2 28.05(14) . . ?
N2 Yb1 Si2 112.97(14) . . ?
N1 Yb1 Si2 102.69(14) . . ?
O1 Yb1 Si2 80.91(11) . . ?
O2 Yb1 Si1 89.14(14) . . ?
O3 Yb1 Si1 101.38(13) . . ?
N3 Yb1 Si1 24.20(14) . . ?
N2 Yb1 Si1 164.81(13) . . ?
N1 Yb1 Si1 83.93(14) . . ?
O1 Yb1 Si1 113.52(11) . . ?
Si2 Yb1 Si1 52.10(6) . . ?
C19 N1 C2 117.4(6) . . ?
C19 N1 Yb1 127.9(4) . . ?
C2 N1 Yb1 114.5(4) . . ?
C34 N2 C8 115.4(5) . . ?
C34 N2 Yb1 129.1(4) . . ?
C8 N2 Yb1 115.4(4) . . ?
Si1 N3 Si2 120.3(3) . . ?
Si1 N3 Yb1 124.1(3) . . ?
Si2 N3 Yb1 115.0(3) . . ?
C7 O1 C1 115.4(5) . . ?
C7 O1 Yb1 108.5(3) . . ?
C1 O1 Yb1 109.1(4) . . ?
C13 O2 Yb1 146.7(4) . . ?
C28 O3 Yb1 145.4(4) . . ?
C49 O4 C52 105.0(9) . . ?
N3 Si1 C44 114.4(4) . . ?
N3 Si1 C43 112.3(3) . . ?
C44 Si1 C43 104.1(4) . . ?
N3 Si1 C45 111.8(3) . . ?
C44 Si1 C45 107.6(5) . . ?
C43 Si1 C45 106.0(4) . . ?
N3 Si1 Yb1 31.67(18) . . ?
C44 Si1 Yb1 142.7(3) . . ?
C43 Si1 Yb1 87.2(3) . . ?
C45 Si1 Yb1 103.0(3) . . ?
N3 Si2 C47 114.8(4) . . ?
N3 Si2 C48 108.8(3) . . ?
C47 Si2 C48 107.2(4) . . ?
N3 Si2 C46 112.4(4) . . ?
C47 Si2 C46 106.7(5) . . ?
C48 Si2 C46 106.5(4) . . ?
N3 Si2 Yb1 36.92(18) . . ?
C47 Si2 Yb1 131.0(3) . . ?
C48 Si2 Yb1 72.1(2) . . ?
C46 Si2 Yb1 120.7(3) . . ?
C6 C1 C2 123.1(7) . . ?
C6 C1 O1 121.0(7) . . ?
C2 C1 O1 115.9(6) . . ?
C1 C2 C3 117.9(6) . . ?
C1 C2 N1 117.1(6) . . ?
C3 C2 N1 125.0(6) . . ?
C4 C3 C2 120.1(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.1(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 118.8(8) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C12 122.1(6) . . ?
C8 C7 O1 114.5(6) . . ?
C12 C7 O1 123.4(6) . . ?
C7 C8 C9 117.5(6) . . ?
C7 C8 N2 117.8(6) . . ?
C9 C8 N2 124.7(6) . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.9(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.3(7) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
O2 C13 C18 120.9(6) . . ?
O2 C13 C14 122.9(6) . . ?
C18 C13 C14 116.2(6) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 C20 121.6(6) . . ?
C13 C14 C20 119.0(6) . . ?
C14 C15 C16 124.7(7) . . ?
C14 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
C17 C16 C15 115.9(6) . . ?
C17 C16 C24 123.6(6) . . ?
C15 C16 C24 120.4(6) . . ?
C16 C17 C18 123.0(6) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C13 120.8(6) . . ?
C17 C18 C19 117.4(6) . . ?
C13 C18 C19 121.8(6) . . ?
N1 C19 C18 129.1(6) . . ?
N1 C19 H19 115.5 . . ?
C18 C19 H19 115.5 . . ?
C22 C20 C23 107.7(6) . . ?
C22 C20 C21 110.5(7) . . ?
C23 C20 C21 107.7(7) . . ?
C22 C20 C14 109.7(6) . . ?
C23 C20 C14 111.3(6) . . ?
C21 C20 C14 109.9(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C27 108.1(7) . . ?
C25 C24 C16 108.9(6) . . ?
C27 C24 C16 112.8(6) . . ?
C25 C24 C26 109.0(7) . . ?
C27 C24 C26 107.7(7) . . ?
C16 C24 C26 110.4(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 C33 119.8(6) . . ?
O3 C28 C29 122.9(5) . . ?
C33 C28 C29 117.3(6) . . ?
C30 C29 C28 117.7(6) . . ?
C30 C29 C35 122.3(6) . . ?
C28 C29 C35 120.0(5) . . ?
C29 C30 C31 126.1(6) . . ?
C29 C30 H30 117.0 . . ?
C31 C30 H30 117.0 . . ?
C32 C31 C30 115.6(6) . . ?
C32 C31 C39 123.4(6) . . ?
C30 C31 C39 121.0(6) . . ?
C31 C32 C33 122.3(6) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C28 121.0(6) . . ?
C32 C33 C34 116.6(6) . . ?
C28 C33 C34 122.3(6) . . ?
N2 C34 C33 128.5(6) . . ?
N2 C34 H34 115.8 . . ?
C33 C34 H34 115.8 . . ?
C36 C35 C38 107.6(6) . . ?
C36 C35 C37 109.3(6) . . ?
C38 C35 C37 107.5(6) . . ?
C36 C35 C29 109.4(6) . . ?
C38 C35 C29 112.3(6) . . ?
C37 C35 C29 110.7(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 107.6(8) . . ?
C40 C39 C42 106.8(8) . . ?
C41 C39 C42 108.6(9) . . ?
C40 C39 C31 111.0(7) . . ?
C41 C39 C31 109.9(6) . . ?
C42 C39 C31 112.7(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 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 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O4 C49 C50 106.7(10) . . ?
O4 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O4 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C49 C50 C51 104.7(10) . . ?
C49 C50 H50A 110.8 . . ?
C51 C50 H50A 110.8 . . ?
C49 C50 H50B 110.8 . . ?
C51 C50 H50B 110.8 . . ?
H50A C50 H50B 108.9 . . ?
C52 C51 C50 104.0(9) . . ?
C52 C51 H51A 111.0 . . ?
C50 C51 H51A 111.0 . . ?
C52 C51 H51B 111.0 . . ?
C50 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
O4 C52 C51 106.4(9) . . ?
O4 C52 H52A 110.4 . . ?
C51 C52 H52A 110.4 . . ?
O4 C52 H52B 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Yb1 N1 C19 -2.7(5) . . . . ?
O3 Yb1 N1 C19 19.4(10) . . . . ?
N3 Yb1 N1 C19 -116.8(6) . . . . ?
N2 Yb1 N1 C19 99.5(6) . . . . ?
O1 Yb1 N1 C19 145.3(6) . . . . ?
Si2 Yb1 N1 C19 -142.6(5) . . . . ?
Si1 Yb1 N1 C19 -93.6(6) . . . . ?
O2 Yb1 N1 C2 173.8(5) . . . . ?
O3 Yb1 N1 C2 -164.0(6) . . . . ?
N3 Yb1 N1 C2 59.8(4) . . . . ?
N2 Yb1 N1 C2 -83.9(4) . . . . ?
O1 Yb1 N1 C2 -38.1(4) . . . . ?
Si2 Yb1 N1 C2 34.0(4) . . . . ?
Si1 Yb1 N1 C2 82.9(4) . . . . ?
O2 Yb1 N2 C34 -98.4(6) . . . . ?
O3 Yb1 N2 C34 -9.2(5) . . . . ?
N3 Yb1 N2 C34 75.5(6) . . . . ?
N1 Yb1 N2 C34 -174.8(5) . . . . ?
O1 Yb1 N2 C34 139.5(6) . . . . ?
Si2 Yb1 N2 C34 74.6(6) . . . . ?
Si1 Yb1 N2 C34 64.8(8) . . . . ?
O2 Yb1 N2 C8 84.4(4) . . . . ?
O3 Yb1 N2 C8 173.6(5) . . . . ?
N3 Yb1 N2 C8 -101.8(5) . . . . ?
N1 Yb1 N2 C8 8.0(5) . . . . ?
O1 Yb1 N2 C8 -37.8(4) . . . . ?
Si2 Yb1 N2 C8 -102.6(4) . . . . ?
Si1 Yb1 N2 C8 -112.5(5) . . . . ?
O2 Yb1 N3 Si1 0.3(4) . . . . ?
O3 Yb1 N3 Si1 -97.5(3) . . . . ?
N2 Yb1 N3 Si1 -173.2(3) . . . . ?
N1 Yb1 N3 Si1 72.7(3) . . . . ?
O1 Yb1 N3 Si1 134.0(3) . . . . ?
Si2 Yb1 N3 Si1 -171.6(6) . . . . ?
O2 Yb1 N3 Si2 171.9(3) . . . . ?
O3 Yb1 N3 Si2 74.1(3) . . . . ?
N2 Yb1 N3 Si2 -1.6(5) . . . . ?
N1 Yb1 N3 Si2 -115.7(3) . . . . ?
O1 Yb1 N3 Si2 -54.5(3) . . . . ?
Si1 Yb1 N3 Si2 171.6(6) . . . . ?
O2 Yb1 O1 C7 -51.7(4) . . . . ?
O3 Yb1 O1 C7 75.8(4) . . . . ?
N3 Yb1 O1 C7 -177.2(4) . . . . ?
N2 Yb1 O1 C7 37.5(4) . . . . ?
N1 Yb1 O1 C7 -90.1(4) . . . . ?
Si2 Yb1 O1 C7 160.0(4) . . . . ?
Si1 Yb1 O1 C7 -158.5(3) . . . . ?
O2 Yb1 O1 C1 74.8(4) . . . . ?
O3 Yb1 O1 C1 -157.7(4) . . . . ?
N3 Yb1 O1 C1 -50.7(4) . . . . ?
N2 Yb1 O1 C1 164.0(4) . . . . ?
N1 Yb1 O1 C1 36.4(4) . . . . ?
Si2 Yb1 O1 C1 -73.5(4) . . . . ?
Si1 Yb1 O1 C1 -32.0(4) . . . . ?
O3 Yb1 O2 C13 -175.5(8) . . . . ?
N3 Yb1 O2 C13 83.1(8) . . . . ?
N2 Yb1 O2 C13 -101.2(8) . . . . ?
N1 Yb1 O2 C13 -0.7(8) . . . . ?
O1 Yb1 O2 C13 -35.4(9) . . . . ?
Si2 Yb1 O2 C13 89.1(8) . . . . ?
Si1 Yb1 O2 C13 83.2(8) . . . . ?
O2 Yb1 O3 C28 115.6(7) . . . . ?
N3 Yb1 O3 C28 -130.1(7) . . . . ?
N2 Yb1 O3 C28 10.5(7) . . . . ?
N1 Yb1 O3 C28 94.3(9) . . . . ?
O1 Yb1 O3 C28 -24.0(8) . . . . ?
Si2 Yb1 O3 C28 -103.2(7) . . . . ?
Si1 Yb1 O3 C28 -154.6(7) . . . . ?
Si2 N3 Si1 C44 30.6(6) . . . . ?
Yb1 N3 Si1 C44 -158.2(4) . . . . ?
Si2 N3 Si1 C43 149.0(4) . . . . ?
Yb1 N3 Si1 C43 -39.9(5) . . . . ?
Si2 N3 Si1 C45 -92.0(5) . . . . ?
Yb1 N3 Si1 C45 79.2(5) . . . . ?
Si2 N3 Si1 Yb1 -171.2(6) . . . . ?
O2 Yb1 Si1 N3 -179.7(4) . . . . ?
O3 Yb1 Si1 N3 86.9(4) . . . . ?
N2 Yb1 Si1 N3 16.5(6) . . . . ?
N1 Yb1 Si1 N3 -106.3(4) . . . . ?
O1 Yb1 Si1 N3 -51.1(4) . . . . ?
Si2 Yb1 Si1 N3 5.0(3) . . . . ?
O2 Yb1 Si1 C44 -145.8(6) . . . . ?
O3 Yb1 Si1 C44 120.8(6) . . . . ?
N3 Yb1 Si1 C44 33.9(6) . . . . ?
N2 Yb1 Si1 C44 50.4(8) . . . . ?
N1 Yb1 Si1 C44 -72.3(6) . . . . ?
O1 Yb1 Si1 C44 -17.2(6) . . . . ?
Si2 Yb1 Si1 C44 38.9(6) . . . . ?
O2 Yb1 Si1 C43 -36.2(3) . . . . ?
O3 Yb1 Si1 C43 -129.5(3) . . . . ?
N3 Yb1 Si1 C43 143.6(5) . . . . ?
N2 Yb1 Si1 C43 160.1(6) . . . . ?
N1 Yb1 Si1 C43 37.3(3) . . . . ?
O1 Yb1 Si1 C43 92.4(3) . . . . ?
Si2 Yb1 Si1 C43 148.6(3) . . . . ?
O2 Yb1 Si1 C45 69.6(3) . . . . ?
O3 Yb1 Si1 C45 -23.7(3) . . . . ?
N3 Yb1 Si1 C45 -110.6(5) . . . . ?
N2 Yb1 Si1 C45 -94.1(6) . . . . ?
N1 Yb1 Si1 C45 143.1(3) . . . . ?
O1 Yb1 Si1 C45 -161.8(3) . . . . ?
Si2 Yb1 Si1 C45 -105.6(3) . . . . ?
Si1 N3 Si2 C47 45.9(5) . . . . ?
Yb1 N3 Si2 C47 -126.0(4) . . . . ?
Si1 N3 Si2 C48 166.0(4) . . . . ?
Yb1 N3 Si2 C48 -5.9(4) . . . . ?
Si1 N3 Si2 C46 -76.3(5) . . . . ?
Yb1 N3 Si2 C46 111.8(4) . . . . ?
Si1 N3 Si2 Yb1 171.9(6) . . . . ?
O2 Yb1 Si2 N3 -11.9(4) . . . . ?
O3 Yb1 Si2 N3 -108.3(3) . . . . ?
N2 Yb1 Si2 N3 178.9(3) . . . . ?
N1 Yb1 Si2 N3 67.4(3) . . . . ?
O1 Yb1 Si2 N3 125.2(3) . . . . ?
Si1 Yb1 Si2 N3 -4.4(3) . . . . ?
O2 Yb1 Si2 C47 64.8(4) . . . . ?
O3 Yb1 Si2 C47 -31.6(4) . . . . ?
N3 Yb1 Si2 C47 76.7(5) . . . . ?
N2 Yb1 Si2 C47 -104.5(4) . . . . ?
N1 Yb1 Si2 C47 144.1(4) . . . . ?
O1 Yb1 Si2 C47 -158.2(4) . . . . ?
Si1 Yb1 Si2 C47 72.3(4) . . . . ?
O2 Yb1 Si2 C48 162.2(4) . . . . ?
O3 Yb1 Si2 C48 65.8(3) . . . . ?
N3 Yb1 Si2 C48 174.1(4) . . . . ?
N2 Yb1 Si2 C48 -7.0(3) . . . . ?
N1 Yb1 Si2 C48 -118.5(3) . . . . ?
O1 Yb1 Si2 C48 -60.7(3) . . . . ?
Si1 Yb1 Si2 C48 169.8(3) . . . . ?
O2 Yb1 Si2 C46 -98.9(4) . . . . ?
O3 Yb1 Si2 C46 164.8(4) . . . . ?
N3 Yb1 Si2 C46 -87.0(5) . . . . ?
N2 Yb1 Si2 C46 91.9(4) . . . . ?
N1 Yb1 Si2 C46 -19.5(4) . . . . ?
O1 Yb1 Si2 C46 38.2(4) . . . . ?
Si1 Yb1 Si2 C46 -91.3(4) . . . . ?
C7 O1 C1 C6 -91.3(8) . . . . ?
Yb1 O1 C1 C6 146.3(6) . . . . ?
C7 O1 C1 C2 90.2(7) . . . . ?
Yb1 O1 C1 C2 -32.3(7) . . . . ?
C6 C1 C2 C3 -1.8(11) . . . . ?
O1 C1 C2 C3 176.7(6) . . . . ?
C6 C1 C2 N1 -179.5(7) . . . . ?
O1 C1 C2 N1 -1.0(9) . . . . ?
C19 N1 C2 C1 -144.2(6) . . . . ?
Yb1 N1 C2 C1 38.8(7) . . . . ?
C19 N1 C2 C3 38.3(10) . . . . ?
Yb1 N1 C2 C3 -138.7(6) . . . . ?
C1 C2 C3 C4 3.8(11) . . . . ?
N1 C2 C3 C4 -178.7(7) . . . . ?
C2 C3 C4 C5 -2.9(13) . . . . ?
C3 C4 C5 C6 -0.1(14) . . . . ?
C2 C1 C6 C5 -1.1(12) . . . . ?
O1 C1 C6 C5 -179.6(7) . . . . ?
C4 C5 C6 C1 2.1(13) . . . . ?
C1 O1 C7 C8 -156.8(6) . . . . ?
Yb1 O1 C7 C8 -34.1(6) . . . . ?
C1 O1 C7 C12 25.0(9) . . . . ?
Yb1 O1 C7 C12 147.7(6) . . . . ?
C12 C7 C8 C9 -1.0(10) . . . . ?
O1 C7 C8 C9 -179.3(6) . . . . ?
C12 C7 C8 N2 -179.7(6) . . . . ?
O1 C7 C8 N2 2.0(8) . . . . ?
C34 N2 C8 C7 -140.3(6) . . . . ?
Yb1 N2 C8 C7 37.3(7) . . . . ?
C34 N2 C8 C9 41.1(9) . . . . ?
Yb1 N2 C8 C9 -141.2(6) . . . . ?
C7 C8 C9 C10 0.9(10) . . . . ?
N2 C8 C9 C10 179.4(6) . . . . ?
C8 C9 C10 C11 0.0(11) . . . . ?
C9 C10 C11 C12 -0.8(12) . . . . ?
C10 C11 C12 C7 0.6(12) . . . . ?
C8 C7 C12 C11 0.3(11) . . . . ?
O1 C7 C12 C11 178.4(6) . . . . ?
Yb1 O2 C13 C18 3.6(12) . . . . ?
Yb1 O2 C13 C14 -173.4(5) . . . . ?
O2 C13 C14 C15 178.6(6) . . . . ?
C18 C13 C14 C15 1.5(10) . . . . ?
O2 C13 C14 C20 -1.1(10) . . . . ?
C18 C13 C14 C20 -178.3(6) . . . . ?
C13 C14 C15 C16 0.2(11) . . . . ?
C20 C14 C15 C16 179.9(7) . . . . ?
C14 C15 C16 C17 -0.3(11) . . . . ?
C14 C15 C16 C24 -176.8(7) . . . . ?
C15 C16 C17 C18 -1.3(10) . . . . ?
C24 C16 C17 C18 175.0(7) . . . . ?
C16 C17 C18 C13 3.0(11) . . . . ?
C16 C17 C18 C19 -174.0(7) . . . . ?
O2 C13 C18 C17 179.8(6) . . . . ?
C14 C13 C18 C17 -3.0(10) . . . . ?
O2 C13 C18 C19 -3.4(10) . . . . ?
C14 C13 C18 C19 173.9(6) . . . . ?
C2 N1 C19 C18 -173.1(7) . . . . ?
Yb1 N1 C19 C18 3.4(11) . . . . ?
C17 C18 C19 N1 177.0(7) . . . . ?
C13 C18 C19 N1 0.0(12) . . . . ?
C15 C14 C20 C22 -116.2(8) . . . . ?
C13 C14 C20 C22 63.5(8) . . . . ?
C15 C14 C20 C23 2.9(10) . . . . ?
C13 C14 C20 C23 -177.4(7) . . . . ?
C15 C14 C20 C21 122.1(7) . . . . ?
C13 C14 C20 C21 -58.2(9) . . . . ?
C17 C16 C24 C25 -111.6(8) . . . . ?
C15 C16 C24 C25 64.5(9) . . . . ?
C17 C16 C24 C27 8.3(11) . . . . ?
C15 C16 C24 C27 -175.6(7) . . . . ?
C17 C16 C24 C26 128.8(8) . . . . ?
C15 C16 C24 C26 -55.1(9) . . . . ?
Yb1 O3 C28 C33 -6.8(10) . . . . ?
Yb1 O3 C28 C29 173.4(5) . . . . ?
O3 C28 C29 C30 178.3(6) . . . . ?
C33 C28 C29 C30 -1.4(9) . . . . ?
O3 C28 C29 C35 0.6(9) . . . . ?
C33 C28 C29 C35 -179.2(6) . . . . ?
C28 C29 C30 C31 0.9(10) . . . . ?
C35 C29 C30 C31 178.6(7) . . . . ?
C29 C30 C31 C32 0.3(11) . . . . ?
C29 C30 C31 C39 -179.4(6) . . . . ?
C30 C31 C32 C33 -0.9(10) . . . . ?
C39 C31 C32 C33 178.8(6) . . . . ?
C31 C32 C33 C28 0.3(10) . . . . ?
C31 C32 C33 C34 -175.9(7) . . . . ?
O3 C28 C33 C32 -178.8(6) . . . . ?
C29 C28 C33 C32 0.9(9) . . . . ?
O3 C28 C33 C34 -2.9(9) . . . . ?
C29 C28 C33 C34 176.9(6) . . . . ?
C8 N2 C34 C33 -175.9(6) . . . . ?
Yb1 N2 C34 C33 6.9(10) . . . . ?
C32 C33 C34 N2 177.6(7) . . . . ?
C28 C33 C34 N2 1.4(11) . . . . ?
C30 C29 C35 C36 -116.7(7) . . . . ?
C28 C29 C35 C36 60.9(8) . . . . ?
C30 C29 C35 C38 2.7(9) . . . . ?
C28 C29 C35 C38 -179.7(6) . . . . ?
C30 C29 C35 C37 122.8(7) . . . . ?
C28 C29 C35 C37 -59.5(8) . . . . ?
C32 C31 C39 C40 120.6(9) . . . . ?
C30 C31 C39 C40 -59.7(10) . . . . ?
C32 C31 C39 C41 -120.5(9) . . . . ?
C30 C31 C39 C41 59.2(10) . . . . ?
C32 C31 C39 C42 0.9(11) . . . . ?
C30 C31 C39 C42 -179.5(8) . . . . ?
C52 O4 C49 C50 34.7(13) . . . . ?
O4 C49 C50 C51 -19.3(14) . . . . ?
C49 C50 C51 C52 -2.6(13) . . . . ?
C49 O4 C52 C51 -36.5(11) . . . . ?
C50 C51 C52 O4 23.6(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.748
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.152
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g140725b
_audit_block_doi                 10.5517/cc149j43
_database_code_depnum_ccdc_archive 'CCDC 1051834'
_audit_update_record             
;
2015-03-03 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'complex 7'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H68 N3 O3 Si2 Y, C4H8O'
_chemical_formula_sum            'C52 H76 N3 O4 Si2 Y'
_chemical_formula_weight         952.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
_space_group_name_Hall           '-P 2yn'

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                   17.6572(6)
_cell_length_b                   14.6349(5)
_cell_length_c                   20.3043(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.333(3)
_cell_angle_gamma                90.00
_cell_volume                     5191.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7754
_cell_measurement_theta_min      3.0840
_cell_measurement_theta_max      27.1730

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37436
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10607
_reflns_number_gt                7441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_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)+(0.0297P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10607
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.757546(13) 0.289577(17) 0.563833(12) 0.01852(7) Uani 1 1 d . . .
N1 N 0.84383(11) 0.16121(14) 0.59913(10) 0.0203(5) Uani 1 1 d . . .
N2 N 0.74982(11) 0.37827(14) 0.66798(10) 0.0213(5) Uani 1 1 d . . .
N3 N 0.75398(11) 0.41869(15) 0.50380(10) 0.0243(5) Uani 1 1 d . . .
O1 O 0.88623(9) 0.32387(12) 0.64582(8) 0.0249(4) Uani 1 1 d . . .
O2 O 0.74348(9) 0.19040(12) 0.48370(8) 0.0240(4) Uani 1 1 d . . .
O3 O 0.65042(9) 0.25770(12) 0.59537(8) 0.0244(4) Uani 1 1 d . . .
Si1 Si 0.83474(4) 0.43891(6) 0.46832(4) 0.0330(2) Uani 1 1 d . . .
Si2 Si 0.67359(4) 0.48543(6) 0.48497(4) 0.0305(2) Uani 1 1 d . . .
C1 C 0.90158(13) 0.25137(19) 0.69179(13) 0.0230(6) Uani 1 1 d . . .
C2 C 0.88062(13) 0.16591(19) 0.66618(12) 0.0212(6) Uani 1 1 d . . .
C3 C 0.89332(14) 0.0910(2) 0.70797(13) 0.0284(6) Uani 1 1 d . . .
H3 H 0.8782 0.0333 0.6921 0.034 Uiso 1 1 calc R . .
C4 C 0.92820(15) 0.1010(2) 0.77304(14) 0.0354(7) Uani 1 1 d . . .
H4 H 0.9370 0.0501 0.8006 0.043 Uiso 1 1 calc R . .
C5 C 0.94983(15) 0.1866(2) 0.79691(14) 0.0369(7) Uani 1 1 d . . .
H5 H 0.9735 0.1935 0.8406 0.044 Uiso 1 1 calc R . .
C6 C 0.93648(14) 0.2625(2) 0.75628(13) 0.0297(7) Uani 1 1 d . . .
H6 H 0.9510 0.3204 0.7724 0.036 Uiso 1 1 calc R . .
C7 C 0.88288(14) 0.41183(18) 0.67332(13) 0.0251(6) Uani 1 1 d . . .
C8 C 0.94694(15) 0.4655(2) 0.68684(15) 0.0367(7) Uani 1 1 d . . .
H8 H 0.9942 0.4447 0.6780 0.044 Uiso 1 1 calc R . .
C9 C 0.93961(17) 0.5510(2) 0.71376(16) 0.0459(8) Uani 1 1 d . . .
H9 H 0.9827 0.5877 0.7243 0.055 Uiso 1 1 calc R . .
C10 C 0.86902(17) 0.5826(2) 0.72524(15) 0.0420(8) Uani 1 1 d . . .
H10 H 0.8647 0.6406 0.7430 0.050 Uiso 1 1 calc R . .
C11 C 0.80460(16) 0.52805(19) 0.71031(14) 0.0317(7) Uani 1 1 d . . .
H11 H 0.7569 0.5502 0.7169 0.038 Uiso 1 1 calc R . .
C12 C 0.81104(14) 0.44059(18) 0.68556(12) 0.0227(6) Uani 1 1 d . . .
C13 C 0.76929(13) 0.11496(18) 0.45976(12) 0.0216(6) Uani 1 1 d . . .
C14 C 0.73928(13) 0.07891(18) 0.39582(12) 0.0200(6) Uani 1 1 d . . .
C15 C 0.76990(14) -0.00152(18) 0.37587(13) 0.0243(6) Uani 1 1 d . . .
H15 H 0.7498 -0.0243 0.3342 0.029 Uiso 1 1 calc R . .
C16 C 0.82892(14) -0.05193(18) 0.41313(13) 0.0247(6) Uani 1 1 d . . .
C17 C 0.85785(14) -0.01613(18) 0.47406(13) 0.0251(6) Uani 1 1 d . . .
H17 H 0.8974 -0.0469 0.5003 0.030 Uiso 1 1 calc R . .
C18 C 0.82991(13) 0.06542(18) 0.49828(12) 0.0218(6) Uani 1 1 d . . .
C19 C 0.86136(13) 0.09158(18) 0.56444(12) 0.0233(6) Uani 1 1 d . . .
H19 H 0.8996 0.0536 0.5856 0.028 Uiso 1 1 calc R . .
C20 C 0.67329(14) 0.1288(2) 0.35180(12) 0.0270(6) Uani 1 1 d . . .
C21 C 0.64986(16) 0.0805(2) 0.28545(14) 0.0436(8) Uani 1 1 d . . .
H21A H 0.6088 0.1135 0.2597 0.065 Uiso 1 1 calc R . .
H21B H 0.6331 0.0196 0.2934 0.065 Uiso 1 1 calc R . .
H21C H 0.6928 0.0779 0.2615 0.065 Uiso 1 1 calc R . .
C22 C 0.69719(16) 0.2265(2) 0.33688(14) 0.0384(8) Uani 1 1 d . . .
H22A H 0.7383 0.2245 0.3107 0.058 Uiso 1 1 calc R . .
H22B H 0.7139 0.2578 0.3779 0.058 Uiso 1 1 calc R . .
H22C H 0.6544 0.2582 0.3127 0.058 Uiso 1 1 calc R . .
C23 C 0.60363(14) 0.1314(2) 0.38906(14) 0.0378(8) Uani 1 1 d . . .
H23A H 0.6174 0.1612 0.4312 0.057 Uiso 1 1 calc R . .
H23B H 0.5872 0.0701 0.3962 0.057 Uiso 1 1 calc R . .
H23C H 0.5628 0.1644 0.3631 0.057 Uiso 1 1 calc R . .
C24 C 0.85686(15) -0.14204(19) 0.38630(14) 0.0315(7) Uani 1 1 d . . .
C25 C 0.78994(19) -0.2083(2) 0.3723(2) 0.0625(11) Uani 1 1 d . . .
H25A H 0.7512 -0.1824 0.3396 0.094 Uiso 1 1 calc R . .
H25B H 0.7690 -0.2195 0.4126 0.094 Uiso 1 1 calc R . .
H25C H 0.8075 -0.2649 0.3559 0.094 Uiso 1 1 calc R . .
C26 C 0.88917(18) -0.1252(2) 0.32123(16) 0.0516(9) Uani 1 1 d . . .
H26A H 0.8501 -0.0991 0.2889 0.077 Uiso 1 1 calc R . .
H26B H 0.9059 -0.1821 0.3047 0.077 Uiso 1 1 calc R . .
H26C H 0.9317 -0.0839 0.3293 0.077 Uiso 1 1 calc R . .
C27 C 0.9201(2) -0.1870(2) 0.43513(18) 0.0655(11) Uani 1 1 d . . .
H27A H 0.9361 -0.2425 0.4161 0.098 Uiso 1 1 calc R . .
H27B H 0.9010 -0.2005 0.4760 0.098 Uiso 1 1 calc R . .
H27C H 0.9629 -0.1461 0.4439 0.098 Uiso 1 1 calc R . .
C28 C 0.60319(13) 0.27226(17) 0.63948(12) 0.0207(6) Uani 1 1 d . . .
C29 C 0.52810(13) 0.23352(17) 0.63092(12) 0.0217(6) Uani 1 1 d . . .
C30 C 0.48214(14) 0.25290(18) 0.67883(13) 0.0262(6) Uani 1 1 d . . .
H30 H 0.4330 0.2285 0.6728 0.031 Uiso 1 1 calc R . .
C31 C 0.50380(14) 0.30655(18) 0.73600(13) 0.0248(6) Uani 1 1 d . . .
C32 C 0.57608(14) 0.34201(18) 0.74348(13) 0.0249(6) Uani 1 1 d . . .
H32 H 0.5932 0.3767 0.7811 0.030 Uiso 1 1 calc R . .
C33 C 0.62581(13) 0.32736(18) 0.69556(12) 0.0217(6) Uani 1 1 d . . .
C34 C 0.69676(14) 0.37712(18) 0.70630(12) 0.0235(6) Uani 1 1 d . . .
H34 H 0.7057 0.4123 0.7448 0.028 Uiso 1 1 calc R . .
C35 C 0.49974(14) 0.17423(19) 0.57024(13) 0.0278(7) Uani 1 1 d . . .
C36 C 0.55276(16) 0.0916(2) 0.56846(16) 0.0404(8) Uani 1 1 d . . .
H36A H 0.6034 0.1124 0.5642 0.061 Uiso 1 1 calc R . .
H36B H 0.5339 0.0536 0.5312 0.061 Uiso 1 1 calc R . .
H36C H 0.5542 0.0573 0.6089 0.061 Uiso 1 1 calc R . .
C37 C 0.49766(15) 0.2323(2) 0.50717(14) 0.0380(8) Uani 1 1 d . . .
H37A H 0.5479 0.2561 0.5047 0.057 Uiso 1 1 calc R . .
H37B H 0.4625 0.2821 0.5086 0.057 Uiso 1 1 calc R . .
H37C H 0.4813 0.1953 0.4687 0.057 Uiso 1 1 calc R . .
C38 C 0.41839(15) 0.1373(2) 0.57174(15) 0.0433(8) Uani 1 1 d . . .
H38A H 0.4040 0.0981 0.5341 0.065 Uiso 1 1 calc R . .
H38B H 0.3831 0.1874 0.5701 0.065 Uiso 1 1 calc R . .
H38C H 0.4173 0.1032 0.6120 0.065 Uiso 1 1 calc R . .
C39 C 0.44602(15) 0.3257(2) 0.78398(14) 0.0310(7) Uani 1 1 d . . .
C40 C 0.38051(16) 0.3825(2) 0.74696(15) 0.0470(9) Uani 1 1 d . . .
H40A H 0.4007 0.4377 0.7308 0.071 Uiso 1 1 calc R . .
H40B H 0.3448 0.3975 0.7767 0.071 Uiso 1 1 calc R . .
H40C H 0.3549 0.3479 0.7101 0.071 Uiso 1 1 calc R . .
C41 C 0.41384(18) 0.2363(2) 0.80730(17) 0.0498(9) Uani 1 1 d . . .
H41A H 0.3893 0.2029 0.7694 0.075 Uiso 1 1 calc R . .
H41B H 0.3773 0.2496 0.8367 0.075 Uiso 1 1 calc R . .
H41C H 0.4548 0.2004 0.8304 0.075 Uiso 1 1 calc R . .
C42 C 0.48228(17) 0.3786(2) 0.84547(15) 0.0501(9) Uani 1 1 d . . .
H42A H 0.5236 0.3436 0.8689 0.075 Uiso 1 1 calc R . .
H42B H 0.4445 0.3896 0.8741 0.075 Uiso 1 1 calc R . .
H42C H 0.5015 0.4360 0.8320 0.075 Uiso 1 1 calc R . .
C43 C 0.90007(15) 0.3374(2) 0.48403(15) 0.0414(8) Uani 1 1 d . . .
H43A H 0.9167 0.3314 0.5310 0.062 Uiso 1 1 calc R . .
H43B H 0.9437 0.3458 0.4615 0.062 Uiso 1 1 calc R . .
H43C H 0.8731 0.2832 0.4677 0.062 Uiso 1 1 calc R . .
C44 C 0.81674(18) 0.4560(2) 0.37604(14) 0.0499(9) Uani 1 1 d . . .
H44A H 0.7878 0.4054 0.3556 0.075 Uiso 1 1 calc R . .
H44B H 0.8647 0.4598 0.3592 0.075 Uiso 1 1 calc R . .
H44C H 0.7885 0.5116 0.3660 0.075 Uiso 1 1 calc R . .
C45 C 0.89015(18) 0.5407(2) 0.50397(18) 0.0593(10) Uani 1 1 d . . .
H45A H 0.8604 0.5950 0.4932 0.089 Uiso 1 1 calc R . .
H45B H 0.9371 0.5450 0.4855 0.089 Uiso 1 1 calc R . .
H45C H 0.9014 0.5345 0.5515 0.089 Uiso 1 1 calc R . .
C46 C 0.69382(19) 0.6060(2) 0.46284(18) 0.0572(10) Uani 1 1 d . . .
H46A H 0.7245 0.6349 0.4999 0.086 Uiso 1 1 calc R . .
H46B H 0.6465 0.6386 0.4521 0.086 Uiso 1 1 calc R . .
H46C H 0.7209 0.6065 0.4251 0.086 Uiso 1 1 calc R . .
C47 C 0.61791(17) 0.4946(2) 0.55633(15) 0.0488(9) Uani 1 1 d . . .
H47A H 0.6007 0.4350 0.5673 0.073 Uiso 1 1 calc R . .
H47B H 0.5745 0.5337 0.5442 0.073 Uiso 1 1 calc R . .
H47C H 0.6499 0.5198 0.5942 0.073 Uiso 1 1 calc R . .
C48 C 0.60694(17) 0.4379(3) 0.41307(15) 0.0543(10) Uani 1 1 d . . .
H48A H 0.6320 0.4372 0.3742 0.081 Uiso 1 1 calc R . .
H48B H 0.5620 0.4755 0.4049 0.081 Uiso 1 1 calc R . .
H48C H 0.5926 0.3768 0.4233 0.081 Uiso 1 1 calc R . .
O4 O 0.79703(12) 0.90791(17) 0.62101(11) 0.0536(6) Uani 1 1 d . . .
C50 C 0.72339(17) 0.9506(3) 0.60752(18) 0.0602(10) Uani 1 1 d . . .
H50A H 0.7113 0.9658 0.5607 0.072 Uiso 1 1 calc R . .
H50B H 0.7221 1.0060 0.6335 0.072 Uiso 1 1 calc R . .
C51 C 0.66743(19) 0.8811(3) 0.62704(17) 0.0601(11) Uani 1 1 d . . .
H51A H 0.6576 0.8914 0.6722 0.072 Uiso 1 1 calc R . .
H51B H 0.6194 0.8835 0.5972 0.072 Uiso 1 1 calc R . .
C52 C 0.7070(2) 0.7905(3) 0.6214(2) 0.0819(13) Uani 1 1 d . . .
H52A H 0.6783 0.7527 0.5872 0.098 Uiso 1 1 calc R . .
H52B H 0.7128 0.7578 0.6634 0.098 Uiso 1 1 calc R . .
C53 C 0.7843(2) 0.8157(3) 0.6027(2) 0.0753(13) Uani 1 1 d . . .
H53A H 0.8240 0.7773 0.6263 0.090 Uiso 1 1 calc R . .
H53B H 0.7843 0.8081 0.5553 0.090 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
Y1 O3 2.1346(15) . ?
Y1 O2 2.1675(17) . ?
Y1 N3 2.245(2) . ?
Y1 N1 2.459(2) . ?
Y1 N2 2.502(2) . ?
Y1 O1 2.6626(17) . ?
Y1 Si1 3.3409(8) . ?
N1 C19 1.301(3) . ?
N1 C2 1.423(3) . ?
N2 C34 1.302(3) . ?
N2 C12 1.420(3) . ?
N3 Si1 1.7141(19) . ?
N3 Si2 1.720(2) . ?
O1 C7 1.408(3) . ?
O1 C1 1.413(3) . ?
O2 C13 1.314(3) . ?
O3 C28 1.326(3) . ?
Si1 C44 1.871(3) . ?
Si1 C45 1.870(3) . ?
Si1 C43 1.879(3) . ?
Si2 C46 1.869(3) . ?
Si2 C48 1.871(3) . ?
Si2 C47 1.870(3) . ?
C1 C6 1.374(4) . ?
C1 C2 1.384(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.383(4) . ?
C7 C8 1.372(4) . ?
C7 C12 1.393(3) . ?
C8 C9 1.378(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.386(4) . ?
C13 C18 1.429(3) . ?
C13 C14 1.430(3) . ?
C14 C15 1.380(3) . ?
C14 C20 1.545(3) . ?
C15 C16 1.405(4) . ?
C16 C17 1.372(3) . ?
C16 C24 1.535(4) . ?
C17 C18 1.407(3) . ?
C18 C19 1.429(3) . ?
C20 C21 1.525(4) . ?
C20 C23 1.535(3) . ?
C20 C22 1.533(4) . ?
C24 C25 1.524(4) . ?
C24 C27 1.530(4) . ?
C24 C26 1.533(4) . ?
C28 C33 1.405(3) . ?
C28 C29 1.429(3) . ?
C29 C30 1.383(3) . ?
C29 C35 1.531(4) . ?
C30 C31 1.408(4) . ?
C31 C32 1.366(3) . ?
C31 C39 1.535(3) . ?
C32 C33 1.418(3) . ?
C33 C34 1.438(3) . ?
C35 C37 1.533(4) . ?
C35 C36 1.533(4) . ?
C35 C38 1.539(3) . ?
C39 C41 1.529(4) . ?
C39 C42 1.529(4) . ?
C39 C40 1.530(4) . ?
O4 C53 1.409(4) . ?
O4 C50 1.433(4) . ?
C50 C51 1.510(4) . ?
C51 C52 1.510(5) . ?
C52 C53 1.514(5) . ?

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
O3 Y1 O2 93.94(6) . . ?
O3 Y1 N3 112.99(7) . . ?
O2 Y1 N3 99.49(7) . . ?
O3 Y1 N1 106.50(7) . . ?
O2 Y1 N1 72.90(6) . . ?
N3 Y1 N1 140.25(7) . . ?
O3 Y1 N2 72.58(6) . . ?
O2 Y1 N2 165.36(6) . . ?
N3 Y1 N2 91.23(7) . . ?
N1 Y1 N2 104.92(7) . . ?
O3 Y1 O1 124.52(6) . . ?
O2 Y1 O1 126.16(6) . . ?
N3 Y1 O1 97.76(7) . . ?
N1 Y1 O1 61.66(6) . . ?
N2 Y1 O1 61.31(6) . . ?
O3 Y1 Si1 140.44(5) . . ?
O2 Y1 Si1 90.82(5) . . ?
N3 Y1 Si1 27.84(5) . . ?
N1 Y1 Si1 112.41(5) . . ?
N2 Y1 Si1 103.18(5) . . ?
O1 Y1 Si1 81.76(4) . . ?
C19 N1 C2 116.4(2) . . ?
C19 N1 Y1 128.78(17) . . ?
C2 N1 Y1 114.81(16) . . ?
C34 N2 C12 116.5(2) . . ?
C34 N2 Y1 129.09(17) . . ?
C12 N2 Y1 114.39(14) . . ?
Si1 N3 Si2 121.24(13) . . ?
Si1 N3 Y1 114.46(11) . . ?
Si2 N3 Y1 123.79(10) . . ?
C7 O1 C1 116.07(19) . . ?
C7 O1 Y1 109.83(14) . . ?
C1 O1 Y1 109.64(13) . . ?
C13 O2 Y1 146.31(16) . . ?
C28 O3 Y1 146.99(16) . . ?
N3 Si1 C44 114.39(12) . . ?
N3 Si1 C45 113.29(13) . . ?
C44 Si1 C45 106.53(16) . . ?
N3 Si1 C43 108.65(12) . . ?
C44 Si1 C43 106.66(14) . . ?
C45 Si1 C43 106.87(15) . . ?
N3 Si1 Y1 37.70(7) . . ?
C44 Si1 Y1 130.11(11) . . ?
C45 Si1 Y1 122.08(11) . . ?
C43 Si1 Y1 71.12(8) . . ?
N3 Si2 C46 114.18(13) . . ?
N3 Si2 C48 111.59(13) . . ?
C46 Si2 C48 106.49(17) . . ?
N3 Si2 C47 112.22(12) . . ?
C46 Si2 C47 105.00(15) . . ?
C48 Si2 C47 106.81(15) . . ?
C6 C1 C2 121.6(3) . . ?
C6 C1 O1 123.9(3) . . ?
C2 C1 O1 114.5(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 N1 124.0(2) . . ?
C1 C2 N1 117.6(2) . . ?
C4 C3 C2 120.8(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 120.4(3) . . ?
C1 C6 C5 119.2(3) . . ?
C8 C7 C12 122.5(3) . . ?
C8 C7 O1 121.5(2) . . ?
C12 C7 O1 116.0(2) . . ?
C7 C8 C9 118.5(3) . . ?
C10 C9 C8 120.7(3) . . ?
C9 C10 C11 120.1(3) . . ?
C10 C11 C12 120.2(3) . . ?
C11 C12 C7 117.9(2) . . ?
C11 C12 N2 125.8(2) . . ?
C7 C12 N2 116.2(2) . . ?
O2 C13 C18 119.8(2) . . ?
O2 C13 C14 122.9(2) . . ?
C18 C13 C14 117.3(2) . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 C20 121.9(2) . . ?
C13 C14 C20 120.0(2) . . ?
C14 C15 C16 125.5(2) . . ?
C17 C16 C15 115.8(2) . . ?
C17 C16 C24 123.4(2) . . ?
C15 C16 C24 120.7(2) . . ?
C16 C17 C18 122.4(2) . . ?
C17 C18 C13 120.8(2) . . ?
C17 C18 C19 116.6(2) . . ?
C13 C18 C19 122.5(2) . . ?
N1 C19 C18 128.9(2) . . ?
C21 C20 C23 108.2(2) . . ?
C21 C20 C22 107.8(2) . . ?
C23 C20 C22 109.7(2) . . ?
C21 C20 C14 112.2(2) . . ?
C23 C20 C14 108.5(2) . . ?
C22 C20 C14 110.4(2) . . ?
C25 C24 C27 108.7(3) . . ?
C25 C24 C16 109.4(2) . . ?
C27 C24 C16 112.4(2) . . ?
C25 C24 C26 108.5(3) . . ?
C27 C24 C26 107.5(2) . . ?
C16 C24 C26 110.3(2) . . ?
O3 C28 C33 120.4(2) . . ?
O3 C28 C29 121.1(2) . . ?
C33 C28 C29 118.4(2) . . ?
C30 C29 C28 117.5(2) . . ?
C30 C29 C35 121.7(2) . . ?
C28 C29 C35 120.8(2) . . ?
C29 C30 C31 125.3(2) . . ?
C32 C31 C30 116.2(2) . . ?
C32 C31 C39 123.8(2) . . ?
C30 C31 C39 119.9(2) . . ?
C31 C32 C33 121.9(2) . . ?
C28 C33 C32 120.7(2) . . ?
C28 C33 C34 123.5(2) . . ?
C32 C33 C34 115.6(2) . . ?
N2 C34 C33 127.1(2) . . ?
C29 C35 C37 108.9(2) . . ?
C29 C35 C36 109.7(2) . . ?
C37 C35 C36 111.0(2) . . ?
C29 C35 C38 112.4(2) . . ?
C37 C35 C38 107.6(2) . . ?
C36 C35 C38 107.4(2) . . ?
C41 C39 C42 108.1(2) . . ?
C41 C39 C40 109.2(2) . . ?
C42 C39 C40 108.9(2) . . ?
C41 C39 C31 110.6(2) . . ?
C42 C39 C31 111.9(2) . . ?
C40 C39 C31 108.2(2) . . ?
C53 O4 C50 105.1(3) . . ?
O4 C50 C51 105.5(3) . . ?
C52 C51 C50 104.1(3) . . ?
C51 C52 C53 104.4(3) . . ?
O4 C53 C52 106.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Y1 N1 C19 98.0(2) . . . . ?
O2 Y1 N1 C19 8.92(19) . . . . ?
N3 Y1 N1 C19 -75.3(2) . . . . ?
N2 Y1 N1 C19 173.86(19) . . . . ?
O1 Y1 N1 C19 -141.2(2) . . . . ?
Si1 Y1 N1 C19 -74.7(2) . . . . ?
O3 Y1 N1 C2 -83.79(16) . . . . ?
O2 Y1 N1 C2 -172.86(16) . . . . ?
N3 Y1 N1 C2 102.88(17) . . . . ?
N2 Y1 N1 C2 -7.92(16) . . . . ?
O1 Y1 N1 C2 36.99(14) . . . . ?
Si1 Y1 N1 C2 103.49(15) . . . . ?
O3 Y1 N2 C34 3.6(2) . . . . ?
O2 Y1 N2 C34 -20.0(4) . . . . ?
N3 Y1 N2 C34 117.3(2) . . . . ?
N1 Y1 N2 C34 -99.4(2) . . . . ?
O1 Y1 N2 C34 -144.5(2) . . . . ?
Si1 Y1 N2 C34 142.7(2) . . . . ?
O3 Y1 N2 C12 -173.93(18) . . . . ?
O2 Y1 N2 C12 162.5(2) . . . . ?
N3 Y1 N2 C12 -60.19(17) . . . . ?
N1 Y1 N2 C12 83.09(17) . . . . ?
O1 Y1 N2 C12 37.99(15) . . . . ?
Si1 Y1 N2 C12 -34.79(17) . . . . ?
O3 Y1 N3 Si1 -171.84(10) . . . . ?
O2 Y1 N3 Si1 -73.41(12) . . . . ?
N1 Y1 N3 Si1 1.22(19) . . . . ?
N2 Y1 N3 Si1 116.59(11) . . . . ?
O1 Y1 N3 Si1 55.39(11) . . . . ?
O3 Y1 N3 Si2 0.03(15) . . . . ?
O2 Y1 N3 Si2 98.46(13) . . . . ?
N1 Y1 N3 Si2 173.08(10) . . . . ?
N2 Y1 N3 Si2 -71.54(13) . . . . ?
O1 Y1 N3 Si2 -132.74(12) . . . . ?
Si1 Y1 N3 Si2 171.9(2) . . . . ?
O3 Y1 O1 C7 -74.94(16) . . . . ?
O2 Y1 O1 C7 157.76(14) . . . . ?
N3 Y1 O1 C7 49.96(15) . . . . ?
N1 Y1 O1 C7 -166.13(16) . . . . ?
N2 Y1 O1 C7 -37.19(14) . . . . ?
Si1 Y1 O1 C7 72.81(14) . . . . ?
O3 Y1 O1 C1 53.72(16) . . . . ?
O2 Y1 O1 C1 -73.57(15) . . . . ?
N3 Y1 O1 C1 178.62(14) . . . . ?
N1 Y1 O1 C1 -37.47(13) . . . . ?
N2 Y1 O1 C1 91.48(14) . . . . ?
Si1 Y1 O1 C1 -158.53(14) . . . . ?
O3 Y1 O2 C13 -115.7(3) . . . . ?
N3 Y1 O2 C13 130.2(3) . . . . ?
N1 Y1 O2 C13 -9.6(3) . . . . ?
N2 Y1 O2 C13 -93.2(4) . . . . ?
O1 Y1 O2 C13 23.2(3) . . . . ?
Si1 Y1 O2 C13 103.6(3) . . . . ?
O2 Y1 O3 C28 175.6(3) . . . . ?
N3 Y1 O3 C28 -82.3(3) . . . . ?
N1 Y1 O3 C28 102.3(3) . . . . ?
N2 Y1 O3 C28 1.4(3) . . . . ?
O1 Y1 O3 C28 35.7(3) . . . . ?
Si1 Y1 O3 C28 -88.3(3) . . . . ?
Si2 N3 Si1 C44 -47.3(2) . . . . ?
Y1 N3 Si1 C44 124.76(14) . . . . ?
Si2 N3 Si1 C45 75.03(19) . . . . ?
Y1 N3 Si1 C45 -112.87(15) . . . . ?
Si2 N3 Si1 C43 -166.36(15) . . . . ?
Y1 N3 Si1 C43 5.73(16) . . . . ?
Si2 N3 Si1 Y1 -172.1(2) . . . . ?
O3 Y1 Si1 N3 11.84(14) . . . . ?
O2 Y1 Si1 N3 109.03(13) . . . . ?
N1 Y1 Si1 N3 -179.16(13) . . . . ?
N2 Y1 Si1 N3 -66.67(13) . . . . ?
O1 Y1 Si1 N3 -124.51(12) . . . . ?
O3 Y1 Si1 C44 -66.21(15) . . . . ?
O2 Y1 Si1 C44 30.98(14) . . . . ?
N3 Y1 Si1 C44 -78.05(17) . . . . ?
N1 Y1 Si1 C44 102.79(14) . . . . ?
N2 Y1 Si1 C44 -144.72(14) . . . . ?
O1 Y1 Si1 C44 157.43(13) . . . . ?
O3 Y1 Si1 C45 99.09(15) . . . . ?
O2 Y1 Si1 C45 -163.72(14) . . . . ?
N3 Y1 Si1 C45 87.25(17) . . . . ?
N1 Y1 Si1 C45 -91.91(14) . . . . ?
N2 Y1 Si1 C45 20.58(14) . . . . ?
O1 Y1 Si1 C45 -37.27(13) . . . . ?
O3 Y1 Si1 C43 -162.42(13) . . . . ?
O2 Y1 Si1 C43 -65.23(12) . . . . ?
N3 Y1 Si1 C43 -174.26(16) . . . . ?
N1 Y1 Si1 C43 6.58(12) . . . . ?
N2 Y1 Si1 C43 119.08(12) . . . . ?
O1 Y1 Si1 C43 61.23(12) . . . . ?
Si1 N3 Si2 C46 -29.9(2) . . . . ?
Y1 N3 Si2 C46 158.77(15) . . . . ?
Si1 N3 Si2 C48 90.93(18) . . . . ?
Y1 N3 Si2 C48 -80.41(17) . . . . ?
Si1 N3 Si2 C47 -149.23(16) . . . . ?
Y1 N3 Si2 C47 39.44(19) . . . . ?
C7 O1 C1 C6 -21.8(3) . . . . ?
Y1 O1 C1 C6 -146.9(2) . . . . ?
C7 O1 C1 C2 160.1(2) . . . . ?
Y1 O1 C1 C2 35.0(2) . . . . ?
C6 C1 C2 C3 2.1(4) . . . . ?
O1 C1 C2 C3 -179.72(19) . . . . ?
C6 C1 C2 N1 179.2(2) . . . . ?
O1 C1 C2 N1 -2.7(3) . . . . ?
C19 N1 C2 C3 -40.2(3) . . . . ?
Y1 N1 C2 C3 141.3(2) . . . . ?
C19 N1 C2 C1 142.9(2) . . . . ?
Y1 N1 C2 C1 -35.5(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
N1 C2 C3 C4 -178.8(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
O1 C1 C6 C5 -179.1(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C1 O1 C7 C8 89.6(3) . . . . ?
Y1 O1 C7 C8 -145.4(2) . . . . ?
C1 O1 C7 C12 -90.6(3) . . . . ?
Y1 O1 C7 C12 34.4(2) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
O1 C7 C8 C9 180.0(3) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 1.8(4) . . . . ?
C10 C11 C12 C7 -3.1(4) . . . . ?
C10 C11 C12 N2 -179.6(2) . . . . ?
C8 C7 C12 C11 2.1(4) . . . . ?
O1 C7 C12 C11 -177.6(2) . . . . ?
C8 C7 C12 N2 178.9(2) . . . . ?
O1 C7 C12 N2 -0.8(3) . . . . ?
C34 N2 C12 C11 -38.3(4) . . . . ?
Y1 N2 C12 C11 139.5(2) . . . . ?
C34 N2 C12 C7 145.1(2) . . . . ?
Y1 N2 C12 C7 -37.0(3) . . . . ?
Y1 O2 C13 C18 5.5(4) . . . . ?
Y1 O2 C13 C14 -174.56(18) . . . . ?
O2 C13 C14 C15 -179.2(2) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
O2 C13 C14 C20 -0.4(3) . . . . ?
C18 C13 C14 C20 179.6(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C20 C14 C15 C16 -178.9(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C14 C15 C16 C24 178.4(2) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C24 C16 C17 C18 -178.3(2) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
C16 C17 C18 C19 175.7(2) . . . . ?
O2 C13 C18 C17 179.2(2) . . . . ?
C14 C13 C18 C17 -0.8(3) . . . . ?
O2 C13 C18 C19 3.8(4) . . . . ?
C14 C13 C18 C19 -176.1(2) . . . . ?
C2 N1 C19 C18 175.0(2) . . . . ?
Y1 N1 C19 C18 -6.8(4) . . . . ?
C17 C18 C19 N1 -177.4(2) . . . . ?
C13 C18 C19 N1 -1.8(4) . . . . ?
C15 C14 C20 C21 -1.8(3) . . . . ?
C13 C14 C20 C21 179.4(2) . . . . ?
C15 C14 C20 C23 117.7(3) . . . . ?
C13 C14 C20 C23 -61.1(3) . . . . ?
C15 C14 C20 C22 -122.0(3) . . . . ?
C13 C14 C20 C22 59.2(3) . . . . ?
C17 C16 C24 C25 121.0(3) . . . . ?
C15 C16 C24 C25 -57.9(3) . . . . ?
C17 C16 C24 C27 0.1(4) . . . . ?
C15 C16 C24 C27 -178.7(3) . . . . ?
C17 C16 C24 C26 -119.7(3) . . . . ?
C15 C16 C24 C26 61.4(3) . . . . ?
Y1 O3 C28 C33 -5.7(4) . . . . ?
Y1 O3 C28 C29 173.5(2) . . . . ?
O3 C28 C29 C30 -179.3(2) . . . . ?
C33 C28 C29 C30 0.0(4) . . . . ?
O3 C28 C29 C35 -0.3(4) . . . . ?
C33 C28 C29 C35 179.0(2) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C35 C29 C30 C31 179.9(2) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C29 C30 C31 C39 177.7(3) . . . . ?
C30 C31 C32 C33 1.4(4) . . . . ?
C39 C31 C32 C33 -175.8(3) . . . . ?
O3 C28 C33 C32 -179.0(2) . . . . ?
C29 C28 C33 C32 1.8(4) . . . . ?
O3 C28 C33 C34 5.5(4) . . . . ?
C29 C28 C33 C34 -173.8(2) . . . . ?
C31 C32 C33 C28 -2.6(4) . . . . ?
C31 C32 C33 C34 173.3(2) . . . . ?
C12 N2 C34 C33 173.3(2) . . . . ?
Y1 N2 C34 C33 -4.1(4) . . . . ?
C28 C33 C34 N2 -1.0(4) . . . . ?
C32 C33 C34 N2 -176.7(3) . . . . ?
C30 C29 C35 C37 116.4(3) . . . . ?
C28 C29 C35 C37 -62.6(3) . . . . ?
C30 C29 C35 C36 -122.0(3) . . . . ?
C28 C29 C35 C36 59.1(3) . . . . ?
C30 C29 C35 C38 -2.6(4) . . . . ?
C28 C29 C35 C38 178.4(2) . . . . ?
C32 C31 C39 C41 -128.0(3) . . . . ?
C30 C31 C39 C41 54.9(3) . . . . ?
C32 C31 C39 C42 -7.4(4) . . . . ?
C30 C31 C39 C42 175.5(3) . . . . ?
C32 C31 C39 C40 112.5(3) . . . . ?
C30 C31 C39 C40 -64.6(3) . . . . ?
C53 O4 C50 C51 38.2(3) . . . . ?
O4 C50 C51 C52 -24.6(4) . . . . ?
C50 C51 C52 C53 3.0(4) . . . . ?
C50 O4 C53 C52 -36.3(4) . . . . ?
C51 C52 C53 O4 20.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.063
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
