# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1476265'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H47 N2 O Si2 Yb'
_chemical_formula_weight         644.89

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4517(14)
_cell_length_b                   11.3563(15)
_cell_length_c                   14.994(2)
_cell_angle_alpha                78.823(2)
_cell_angle_beta                 76.843(2)
_cell_angle_gamma                83.550(2)
_cell_volume                     1695.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4856
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      24.21

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             658
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7264
_exptl_absorpt_correction_T_max  0.7639
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14366
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.46
_reflns_number_total             7541
_reflns_number_gt                4975
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7541
_refine_ls_number_parameters     304
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001

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
C1 C 0.0827(7) -0.1304(6) 1.0610(4) 0.0457(17) Uani 1 1 d . . .
H1 H 0.0592 -0.2016 1.0494 0.055 Uiso 1 1 calc R . .
N1 N 0.1476(5) -0.0456(5) 0.9932(3) 0.0444(13) Uani 1 1 d . . .
O1 O 0.3747(5) 0.0231(5) 0.8136(3) 0.0614(14) Uani 1 1 d . . .
Si1 Si -0.0671(3) 0.4162(2) 0.7831(2) 0.0863(8) Uani 1 1 d . . .
Yb1 Yb 0.16695(3) -0.04520(3) 0.836659(19) 0.04330(12) Uani 1 1 d . . .
C2 C -0.0549(7) 0.0989(6) 0.8496(4) 0.0428(16) Uani 1 1 d . . .
N2 N 0.1211(6) 0.0800(5) 0.7205(3) 0.0482(14) Uani 1 1 d . . .
Si2 Si 0.3525(3) -0.3432(2) 0.82391(19) 0.0740(7) Uani 1 1 d . . .
C3 C -0.1092(7) -0.0167(6) 0.8650(4) 0.0441(16) Uani 1 1 d . . .
C4 C 0.1632(6) 0.0454(6) 1.0387(4) 0.0430(16) Uani 1 1 d . . .
C5 C 0.2212(7) 0.1533(7) 1.0016(5) 0.0526(18) Uani 1 1 d . . .
H5 H 0.2527 0.1749 0.9379 0.063 Uiso 1 1 calc R . .
C6 C 0.2310(8) 0.2277(7) 1.0621(6) 0.065(2) Uani 1 1 d . . .
H6 H 0.2691 0.3006 1.0385 0.078 Uiso 1 1 calc R . .
C7 C -0.1849(8) -0.1961(7) 0.8424(6) 0.063(2) Uani 1 1 d . . .
H7 H -0.1965 -0.2463 0.8032 0.075 Uiso 1 1 calc R . .
C8 C -0.1233(7) -0.0933(7) 0.8056(5) 0.0542(19) Uani 1 1 d . . .
H8 H -0.0909 -0.0740 0.7418 0.065 Uiso 1 1 calc R . .
C9 C 0.0129(7) 0.1649(6) 0.7566(4) 0.0479(17) Uani 1 1 d . . .
H9 H -0.0495 0.1794 0.7151 0.057 Uiso 1 1 calc R . .
C10 C 0.1706(10) 0.1014(9) 0.6194(5) 0.090(3) Uani 1 1 d U . .
H10 H 0.2307 0.1655 0.6085 0.108 Uiso 1 1 calc R . .
C11 C 0.0903(12) 0.1413(11) 0.5570(6) 0.120(3) Uani 1 1 d U . .
H11A H 0.0421 0.2154 0.5721 0.144 Uiso 1 1 calc R . .
H11B H 0.0263 0.0823 0.5655 0.144 Uiso 1 1 calc R . .
C12 C 0.1588(12) 0.1641(11) 0.4548(6) 0.117(3) Uani 1 1 d U . .
H12A H 0.0932 0.1810 0.4166 0.141 Uiso 1 1 calc R . .
H12B H 0.2098 0.2339 0.4423 0.141 Uiso 1 1 calc R . .
C13 C 0.2481(12) 0.0571(11) 0.4295(6) 0.121(3) Uani 1 1 d DU . .
H13A H 0.1951 -0.0079 0.4298 0.145 Uiso 1 1 calc R . .
H13B H 0.3000 0.0782 0.3670 0.145 Uiso 1 1 calc R . .
C14 C 0.3294(11) 0.0190(12) 0.4888(6) 0.120(3) Uani 1 1 d DU . .
H14A H 0.3921 0.0792 0.4801 0.145 Uiso 1 1 calc R . .
H14B H 0.3787 -0.0543 0.4729 0.145 Uiso 1 1 calc R . .
C15 C 0.2589(10) -0.0058(9) 0.5939(5) 0.092(3) Uani 1 1 d U . .
H15A H 0.2073 -0.0752 0.6058 0.110 Uiso 1 1 calc R . .
H15B H 0.3244 -0.0238 0.6322 0.110 Uiso 1 1 calc R . .
C16 C 0.0568(8) 0.2866(6) 0.7627(5) 0.063(2) Uani 1 1 d . . .
H16A H 0.1189 0.3124 0.7052 0.076 Uiso 1 1 calc R . .
H16B H 0.1053 0.2728 0.8122 0.076 Uiso 1 1 calc R . .
C17 C -0.0583(12) 0.4674(10) 0.8942(7) 0.114(4) Uani 1 1 d . . .
H17A H -0.1228 0.5332 0.9047 0.170 Uiso 1 1 calc R . .
H17B H 0.0280 0.4932 0.8888 0.170 Uiso 1 1 calc R . .
H17C H -0.0755 0.4019 0.9454 0.170 Uiso 1 1 calc R . .
C18 C -0.2365(11) 0.3807(10) 0.7908(10) 0.125(4) Uani 1 1 d . . .
H18A H -0.2961 0.4482 0.8060 0.187 Uiso 1 1 calc R . .
H18B H -0.2575 0.3117 0.8383 0.187 Uiso 1 1 calc R . .
H18C H -0.2447 0.3637 0.7321 0.187 Uiso 1 1 calc R . .
C19 C -0.0202(15) 0.5428(11) 0.6869(8) 0.163(6) Uani 1 1 d . . .
H19A H -0.0278 0.5218 0.6294 0.244 Uiso 1 1 calc R . .
H19B H 0.0692 0.5594 0.6830 0.244 Uiso 1 1 calc R . .
H19C H -0.0775 0.6129 0.6983 0.244 Uiso 1 1 calc R . .
C20 C 0.2003(8) -0.2477(6) 0.8234(6) 0.062(2) Uani 1 1 d . . .
H20A H 0.1348 -0.2881 0.8732 0.074 Uiso 1 1 calc R . .
H20B H 0.1751 -0.2526 0.7659 0.074 Uiso 1 1 calc R . .
C21 C 0.4076(11) -0.3452(10) 0.9362(8) 0.119(4) Uani 1 1 d . . .
H21A H 0.3857 -0.2679 0.9547 0.178 Uiso 1 1 calc R . .
H21B H 0.5012 -0.3633 0.9269 0.178 Uiso 1 1 calc R . .
H21C H 0.3639 -0.4056 0.9839 0.178 Uiso 1 1 calc R . .
C22 C 0.3401(12) -0.5027(8) 0.8136(9) 0.117(4) Uani 1 1 d . . .
H22A H 0.3083 -0.5483 0.8741 0.176 Uiso 1 1 calc R . .
H22B H 0.4254 -0.5366 0.7872 0.176 Uiso 1 1 calc R . .
H22C H 0.2801 -0.5050 0.7741 0.176 Uiso 1 1 calc R . .
C23 C 0.4836(11) -0.2809(10) 0.7264(8) 0.117(4) Uani 1 1 d . . .
H23A H 0.4636 -0.1962 0.7086 0.176 Uiso 1 1 calc R . .
H23B H 0.4889 -0.3204 0.6744 0.176 Uiso 1 1 calc R . .
H23C H 0.5665 -0.2939 0.7455 0.176 Uiso 1 1 calc R . .
C24 C 0.4251(10) 0.1216(10) 0.7420(7) 0.099(3) Uani 1 1 d . . .
H24A H 0.3603 0.1897 0.7406 0.119 Uiso 1 1 calc R . .
H24B H 0.4460 0.0971 0.6815 0.119 Uiso 1 1 calc R . .
C25 C 0.5464(11) 0.1543(10) 0.7655(8) 0.103(3) Uani 1 1 d . . .
H25A H 0.6245 0.1286 0.7228 0.123 Uiso 1 1 calc R . .
H25B H 0.5447 0.2407 0.7618 0.123 Uiso 1 1 calc R . .
C26 C 0.5470(9) 0.0920(10) 0.8609(7) 0.089(3) Uani 1 1 d . . .
H26A H 0.5054 0.1433 0.9057 0.107 Uiso 1 1 calc R . .
H26B H 0.6362 0.0675 0.8689 0.107 Uiso 1 1 calc R . .
C27 C 0.4706(8) -0.0143(9) 0.8721(6) 0.077(3) Uani 1 1 d . . .
H27A H 0.5280 -0.0819 0.8522 0.093 Uiso 1 1 calc R . .
H27B H 0.4267 -0.0377 0.9365 0.093 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
C1 N1 1.368(8) . ?
C1 C2 1.412(8) 2_557 ?
C1 H1 0.9300 . ?
N1 C4 1.386(8) . ?
N1 Yb1 2.309(5) . ?
O1 C24 1.446(10) . ?
O1 C27 1.454(9) . ?
O1 Yb1 2.317(5) . ?
Si1 C18 1.833(11) . ?
Si1 C19 1.849(12) . ?
Si1 C16 1.872(8) . ?
Si1 C17 1.892(10) . ?
Yb1 N2 2.133(5) . ?
Yb1 C20 2.326(7) . ?
Yb1 C2 2.675(6) . ?
Yb1 C3 2.811(7) . ?
C2 C1 1.412(8) 2_557 ?
C2 C3 1.445(9) . ?
C2 C9 1.508(9) . ?
N2 C10 1.468(9) . ?
N2 C9 1.477(8) . ?
Si2 C20 1.823(8) . ?
Si2 C23 1.849(11) . ?
Si2 C22 1.869(10) . ?
Si2 C21 1.895(10) . ?
C3 C8 1.401(9) . ?
C3 C4 1.413(9) 2_557 ?
C4 C5 1.389(10) . ?
C4 C3 1.413(9) 2_557 ?
C5 C6 1.380(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(11) 2_557 ?
C6 H6 0.9300 . ?
C7 C8 1.355(10) . ?
C7 C6 1.392(11) 2_557 ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C16 1.529(10) . ?
C9 H9 0.9800 . ?
C10 C11 1.376(12) . ?
C10 C15 1.499(11) . ?
C10 H10 0.9800 . ?
C11 C12 1.522(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.501(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.346(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.566(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
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 1.494(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.469(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.483(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 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
N1 C1 C2 113.4(6) . 2_557 ?
N1 C1 H1 123.3 . . ?
C2 C1 H1 123.3 2_557 . ?
C1 N1 C4 105.3(5) . . ?
C1 N1 Yb1 122.6(4) . . ?
C4 N1 Yb1 130.1(4) . . ?
C24 O1 C27 108.0(7) . . ?
C24 O1 Yb1 124.4(5) . . ?
C27 O1 Yb1 127.3(5) . . ?
C18 Si1 C19 110.5(6) . . ?
C18 Si1 C16 113.2(4) . . ?
C19 Si1 C16 107.6(5) . . ?
C18 Si1 C17 108.7(6) . . ?
C19 Si1 C17 106.9(6) . . ?
C16 Si1 C17 109.8(4) . . ?
N2 Yb1 N1 136.24(19) . . ?
N2 Yb1 O1 92.4(2) . . ?
N1 Yb1 O1 87.26(18) . . ?
N2 Yb1 C20 117.7(2) . . ?
N1 Yb1 C20 104.3(2) . . ?
O1 Yb1 C20 106.1(2) . . ?
N2 Yb1 C2 57.81(19) . . ?
N1 Yb1 C2 86.51(18) . . ?
O1 Yb1 C2 123.7(2) . . ?
C20 Yb1 C2 129.7(2) . . ?
N2 Yb1 C3 73.2(2) . . ?
N1 Yb1 C3 88.59(18) . . ?
O1 Yb1 C3 154.03(19) . . ?
C20 Yb1 C3 99.8(2) . . ?
C2 Yb1 C3 30.40(19) . . ?
C1 C2 C3 103.8(6) 2_557 . ?
C1 C2 C9 130.9(6) 2_557 . ?
C3 C2 C9 125.2(5) . . ?
C1 C2 Yb1 106.8(4) 2_557 . ?
C3 C2 Yb1 80.0(4) . . ?
C9 C2 Yb1 84.3(4) . . ?
C10 N2 C9 116.0(5) . . ?
C10 N2 Yb1 136.4(5) . . ?
C9 N2 Yb1 107.6(4) . . ?
C20 Si2 C23 109.8(5) . . ?
C20 Si2 C22 114.7(5) . . ?
C23 Si2 C22 107.4(5) . . ?
C20 Si2 C21 109.2(5) . . ?
C23 Si2 C21 107.9(6) . . ?
C22 Si2 C21 107.6(5) . . ?
C8 C3 C4 119.7(7) . 2_557 ?
C8 C3 C2 133.5(6) . . ?
C4 C3 C2 106.7(5) 2_557 . ?
C8 C3 Yb1 97.1(4) . . ?
C4 C3 Yb1 108.8(4) 2_557 . ?
C2 C3 Yb1 69.6(4) . . ?
N1 C4 C5 128.7(6) . . ?
N1 C4 C3 110.8(6) . 2_557 ?
C5 C4 C3 120.4(6) . 2_557 ?
C6 C5 C4 118.1(7) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 121.4(8) . 2_557 ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 2_557 . ?
C8 C7 C6 121.2(7) . 2_557 ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 2_557 . ?
C7 C8 C3 119.0(7) . . ?
C7 C8 H8 120.5 . . ?
C3 C8 H8 120.5 . . ?
N2 C9 C2 105.3(5) . . ?
N2 C9 C16 114.4(6) . . ?
C2 C9 C16 112.8(6) . . ?
N2 C9 H9 108.0 . . ?
C2 C9 H9 108.0 . . ?
C16 C9 H9 108.0 . . ?
C11 C10 N2 123.0(9) . . ?
C11 C10 C15 111.1(8) . . ?
N2 C10 C15 108.3(7) . . ?
C11 C10 H10 104.1 . . ?
N2 C10 H10 104.1 . . ?
C15 C10 H10 104.1 . . ?
C10 C11 C12 116.1(10) . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C11 111.0(9) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.0(9) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 114.7(10) . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C10 C15 C14 110.5(8) . . ?
C10 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C9 C16 Si1 120.6(6) . . ?
C9 C16 H16A 107.2 . . ?
Si1 C16 H16A 107.2 . . ?
C9 C16 H16B 107.2 . . ?
Si1 C16 H16B 107.2 . . ?
H16A C16 H16B 106.8 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 Yb1 127.1(4) . . ?
Si2 C20 H20A 105.5 . . ?
Yb1 C20 H20A 105.5 . . ?
Si2 C20 H20B 105.5 . . ?
Yb1 C20 H20B 105.5 . . ?
H20A C20 H20B 106.1 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 C25 106.6(7) . . ?
O1 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
O1 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C26 C25 C24 106.3(8) . . ?
C26 C25 H25A 110.5 . . ?
C24 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C27 104.2(8) . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
O1 C27 C26 105.6(7) . . ?
O1 C27 H27A 110.6 . . ?
C26 C27 H27A 110.6 . . ?
O1 C27 H27B 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C4 -0.2(7) 2_557 . . . ?
C2 C1 N1 Yb1 -165.7(4) 2_557 . . . ?
C1 N1 Yb1 N2 124.8(5) . . . . ?
C4 N1 Yb1 N2 -36.7(7) . . . . ?
C1 N1 Yb1 O1 -144.5(5) . . . . ?
C4 N1 Yb1 O1 53.9(5) . . . . ?
C1 N1 Yb1 C20 -38.7(5) . . . . ?
C4 N1 Yb1 C20 159.8(5) . . . . ?
C1 N1 Yb1 C2 91.5(5) . . . . ?
C4 N1 Yb1 C2 -70.1(5) . . . . ?
C1 N1 Yb1 C3 61.1(5) . . . . ?
C4 N1 Yb1 C3 -100.4(5) . . . . ?
C24 O1 Yb1 N2 2.3(7) . . . . ?
C27 O1 Yb1 N2 175.3(6) . . . . ?
C24 O1 Yb1 N1 -133.9(7) . . . . ?
C27 O1 Yb1 N1 39.1(6) . . . . ?
C24 O1 Yb1 C20 122.0(7) . . . . ?
C27 O1 Yb1 C20 -65.0(6) . . . . ?
C24 O1 Yb1 C2 -50.0(7) . . . . ?
C27 O1 Yb1 C2 123.0(6) . . . . ?
C24 O1 Yb1 C3 -52.8(8) . . . . ?
C27 O1 Yb1 C3 120.2(7) . . . . ?
N2 Yb1 C2 C1 -144.9(6) . . . 2_557 ?
N1 Yb1 C2 C1 8.4(5) . . . 2_557 ?
O1 Yb1 C2 C1 -76.0(5) . . . 2_557 ?
C20 Yb1 C2 C1 114.0(5) . . . 2_557 ?
C3 Yb1 C2 C1 101.6(6) . . . 2_557 ?
N2 Yb1 C2 C3 113.5(4) . . . . ?
N1 Yb1 C2 C3 -93.2(4) . . . . ?
O1 Yb1 C2 C3 -177.5(3) . . . . ?
C20 Yb1 C2 C3 12.5(5) . . . . ?
N2 Yb1 C2 C9 -13.8(4) . . . . ?
N1 Yb1 C2 C9 139.5(4) . . . . ?
O1 Yb1 C2 C9 55.2(4) . . . . ?
C20 Yb1 C2 C9 -114.8(4) . . . . ?
C3 Yb1 C2 C9 -127.3(5) . . . . ?
N1 Yb1 N2 C10 153.0(8) . . . . ?
O1 Yb1 N2 C10 64.4(9) . . . . ?
C20 Yb1 N2 C10 -45.1(9) . . . . ?
C2 Yb1 N2 C10 -166.6(9) . . . . ?
C3 Yb1 N2 C10 -137.6(9) . . . . ?
N1 Yb1 N2 C9 -25.7(6) . . . . ?
O1 Yb1 N2 C9 -114.3(4) . . . . ?
C20 Yb1 N2 C9 136.2(4) . . . . ?
C2 Yb1 N2 C9 14.7(4) . . . . ?
C3 Yb1 N2 C9 43.7(4) . . . . ?
C1 C2 C3 C8 174.9(7) 2_557 . . . ?
C9 C2 C3 C8 -4.4(12) . . . . ?
Yb1 C2 C3 C8 -80.1(8) . . . . ?
C1 C2 C3 C4 -0.7(7) 2_557 . . 2_557 ?
C9 C2 C3 C4 -180.0(6) . . . 2_557 ?
Yb1 C2 C3 C4 104.3(5) . . . 2_557 ?
C1 C2 C3 Yb1 -105.0(5) 2_557 . . . ?
C9 C2 C3 Yb1 75.7(6) . . . . ?
N2 Yb1 C3 C8 79.8(5) . . . . ?
N1 Yb1 C3 C8 -140.6(5) . . . . ?
O1 Yb1 C3 C8 138.6(5) . . . . ?
C20 Yb1 C3 C8 -36.4(5) . . . . ?
C2 Yb1 C3 C8 133.9(6) . . . . ?
N2 Yb1 C3 C4 -155.5(5) . . . 2_557 ?
N1 Yb1 C3 C4 -15.9(5) . . . 2_557 ?
O1 Yb1 C3 C4 -96.7(6) . . . 2_557 ?
C20 Yb1 C3 C4 88.3(5) . . . 2_557 ?
C2 Yb1 C3 C4 -101.4(6) . . . 2_557 ?
N2 Yb1 C3 C2 -54.1(4) . . . . ?
N1 Yb1 C3 C2 85.5(4) . . . . ?
O1 Yb1 C3 C2 4.7(6) . . . . ?
C20 Yb1 C3 C2 -170.3(4) . . . . ?
C1 N1 C4 C5 -179.0(7) . . . . ?
Yb1 N1 C4 C5 -15.1(10) . . . . ?
C1 N1 C4 C3 0.7(7) . . . 2_557 ?
Yb1 N1 C4 C3 164.6(4) . . . 2_557 ?
N1 C4 C5 C6 -176.8(7) . . . . ?
C3 C4 C5 C6 3.5(10) 2_557 . . . ?
C4 C5 C6 C7 0.3(11) . . . 2_557 ?
C6 C7 C8 C3 -1.6(12) 2_557 . . . ?
C4 C3 C8 C7 -2.2(10) 2_557 . . . ?
C2 C3 C8 C7 -177.3(8) . . . . ?
Yb1 C3 C8 C7 114.2(7) . . . . ?
C10 N2 C9 C2 157.7(7) . . . . ?
Yb1 N2 C9 C2 -23.3(6) . . . . ?
C10 N2 C9 C16 -77.9(8) . . . . ?
Yb1 N2 C9 C16 101.1(6) . . . . ?
C1 C2 C9 N2 124.9(7) 2_557 . . . ?
C3 C2 C9 N2 -56.0(8) . . . . ?
Yb1 C2 C9 N2 17.6(4) . . . . ?
C1 C2 C9 C16 -0.5(11) 2_557 . . . ?
C3 C2 C9 C16 178.6(6) . . . . ?
Yb1 C2 C9 C16 -107.8(5) . . . . ?
C9 N2 C10 C11 -36.8(14) . . . . ?
Yb1 N2 C10 C11 144.6(9) . . . . ?
C9 N2 C10 C15 -168.7(7) . . . . ?
Yb1 N2 C10 C15 12.7(13) . . . . ?
N2 C10 C11 C12 177.3(10) . . . . ?
C15 C10 C11 C12 -51.9(15) . . . . ?
C10 C11 C12 C13 51.4(16) . . . . ?
C11 C12 C13 C14 -50.4(17) . . . . ?
C12 C13 C14 C15 53.0(17) . . . . ?
C11 C10 C15 C14 49.5(14) . . . . ?
N2 C10 C15 C14 -172.5(9) . . . . ?
C13 C14 C15 C10 -52.7(15) . . . . ?
N2 C9 C16 Si1 167.4(5) . . . . ?
C2 C9 C16 Si1 -72.4(7) . . . . ?
C18 Si1 C16 C9 -1.5(8) . . . . ?
C19 Si1 C16 C9 -123.9(8) . . . . ?
C17 Si1 C16 C9 120.1(7) . . . . ?
C23 Si2 C20 Yb1 -59.9(6) . . . . ?
C22 Si2 C20 Yb1 179.1(5) . . . . ?
C21 Si2 C20 Yb1 58.3(6) . . . . ?
N2 Yb1 C20 Si2 115.4(5) . . . . ?
N1 Yb1 C20 Si2 -77.5(5) . . . . ?
O1 Yb1 C20 Si2 13.8(6) . . . . ?
C2 Yb1 C20 Si2 -174.9(4) . . . . ?
C3 Yb1 C20 Si2 -168.5(5) . . . . ?
C27 O1 C24 C25 -7.3(11) . . . . ?
Yb1 O1 C24 C25 166.8(6) . . . . ?
O1 C24 C25 C26 -12.2(12) . . . . ?
C24 C25 C26 C27 26.4(12) . . . . ?
C24 O1 C27 C26 23.9(10) . . . . ?
Yb1 O1 C27 C26 -150.0(6) . . . . ?
C25 C26 C27 O1 -30.9(10) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.028 0.500 0.500 365 67 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.136
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1476266'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H94 Er2 N4 O2 Si4'
_chemical_formula_weight         1278.21

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4376(7)
_cell_length_b                   11.4218(7)
_cell_length_c                   15.0140(9)
_cell_angle_alpha                78.6510(10)
_cell_angle_beta                 76.9410(10)
_cell_angle_gamma                83.5880(10)
_cell_volume                     1705.29(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7245
_cell_measurement_theta_min      0.744
_cell_measurement_theta_max      0.775

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7496
_exptl_absorpt_correction_T_max  0.7847
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14945
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.65
_reflns_number_total             7740
_reflns_number_gt                6389
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7740
_refine_ls_number_parameters     359
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.66844(2) 0.45260(2) 0.836232(15) 0.03902(10) Uani 1 1 d . . .
Si1 Si 0.4355(2) 0.91634(19) 0.78150(19) 0.0780(6) Uani 1 1 d . A .
Si2 Si 0.8574(2) 0.15609(18) 0.82271(17) 0.0686(5) Uani 1 1 d . A .
O1 O 0.8769(4) 0.5235(4) 0.8128(3) 0.0548(10) Uani 1 1 d . . .
N1 N 0.3535(4) 0.5458(4) 1.0047(3) 0.0427(10) Uani 1 1 d . . .
N2 N 0.6220(4) 0.5799(4) 0.7188(3) 0.0428(10) Uani 1 1 d D . .
C1 C 0.4167(5) 0.6300(5) 0.9362(4) 0.0415(11) Uani 1 1 d . A .
H1 H 0.4390 0.7016 0.9473 0.050 Uiso 1 1 calc R . .
C2 C 0.4442(5) 0.6000(5) 0.8500(4) 0.0422(12) Uani 1 1 d . . .
C3 C 0.3907(5) 0.4839(5) 0.8650(4) 0.0395(11) Uani 1 1 d . A .
C4 C 0.3381(5) 0.4559(5) 0.9605(4) 0.0409(11) Uani 1 1 d . . .
C5 C 0.2803(6) 0.3467(5) 0.9972(4) 0.0499(13) Uani 1 1 d . A .
H5 H 0.2492 0.3252 1.0608 0.060 Uiso 1 1 calc R . .
C6 C 0.2699(7) 0.2721(6) 0.9385(5) 0.0579(16) Uani 1 1 d . . .
H6 H 0.2311 0.2000 0.9627 0.069 Uiso 1 1 calc R A .
C7 C 0.3167(7) 0.3027(7) 0.8433(5) 0.0594(16) Uani 1 1 d . A .
H7 H 0.3050 0.2520 0.8048 0.071 Uiso 1 1 calc R . .
C8 C 0.3794(6) 0.4053(6) 0.8046(4) 0.0487(13) Uani 1 1 d . . .
H8 H 0.4136 0.4232 0.7410 0.058 Uiso 1 1 calc R A .
C9 C 0.5140(5) 0.6644(5) 0.7551(4) 0.0425(12) Uani 1 1 d . A .
H9 H 0.4513 0.6794 0.7137 0.051 Uiso 1 1 calc R . .
C10 C 0.6778(8) 0.6063(9) 0.6194(5) 0.055(2) Uani 0.735(8) 1 d PDU A 1
H10 H 0.7314 0.6750 0.6084 0.066 Uiso 0.735(8) 1 calc PR A 1
C11 C 0.7698(10) 0.5006(10) 0.5913(6) 0.060(2) Uani 0.735(8) 1 d PDU A 1
H11A H 0.7193 0.4305 0.6048 0.072 Uiso 0.735(8) 1 calc PR A 1
H11B H 0.8359 0.4843 0.6292 0.072 Uiso 0.735(8) 1 calc PR A 1
C12 C 0.8396(10) 0.5190(11) 0.4891(5) 0.072(2) Uani 0.735(8) 1 d PDU A 1
H12A H 0.8993 0.5824 0.4762 0.086 Uiso 0.735(8) 1 calc PR A 1
H12B H 0.8909 0.4461 0.4752 0.086 Uiso 0.735(8) 1 calc PR A 1
C13 C 0.7378(10) 0.5518(11) 0.4293(7) 0.074(2) Uani 0.735(8) 1 d PDU A 1
H13A H 0.6869 0.4833 0.4363 0.089 Uiso 0.735(8) 1 calc PR A 1
H13B H 0.7827 0.5702 0.3647 0.089 Uiso 0.735(8) 1 calc PR A 1
C14 C 0.6451(11) 0.6575(11) 0.4535(6) 0.071(2) Uani 0.735(8) 1 d PDU A 1
H14A H 0.5782 0.6705 0.4164 0.086 Uiso 0.735(8) 1 calc PR A 1
H14B H 0.6939 0.7288 0.4387 0.086 Uiso 0.735(8) 1 calc PR A 1
C15 C 0.5789(9) 0.6374(10) 0.5561(5) 0.067(2) Uani 0.735(8) 1 d PDU A 1
H15A H 0.5206 0.5729 0.5687 0.081 Uiso 0.735(8) 1 calc PR A 1
H15B H 0.5255 0.7093 0.5700 0.081 Uiso 0.735(8) 1 calc PR A 1
C10B C 0.634(3) 0.575(2) 0.6209(8) 0.064(4) Uani 0.265(8) 1 d PDU A 2
H10A H 0.5466 0.5615 0.6120 0.077 Uiso 0.265(8) 1 calc PR A 2
C11B C 0.728(3) 0.470(3) 0.5944(16) 0.065(4) Uani 0.265(8) 1 d PDU A 2
H11C H 0.6928 0.3963 0.6305 0.078 Uiso 0.265(8) 1 calc PR A 2
H11D H 0.8117 0.4768 0.6103 0.078 Uiso 0.265(8) 1 calc PR A 2
C12B C 0.752(3) 0.463(2) 0.4916(14) 0.066(4) Uani 0.265(8) 1 d PDU A 2
H12C H 0.8162 0.3971 0.4788 0.080 Uiso 0.265(8) 1 calc PR A 2
H12D H 0.6707 0.4478 0.4768 0.080 Uiso 0.265(8) 1 calc PR A 2
C13B C 0.803(3) 0.578(2) 0.4303(18) 0.067(4) Uani 0.265(8) 1 d PDU A 2
H13C H 0.8867 0.5922 0.4420 0.080 Uiso 0.265(8) 1 calc PR A 2
H13D H 0.8148 0.5718 0.3654 0.080 Uiso 0.265(8) 1 calc PR A 2
C14B C 0.702(3) 0.680(3) 0.4524(14) 0.068(4) Uani 0.265(8) 1 d PDU A 2
H14C H 0.6192 0.6676 0.4379 0.082 Uiso 0.265(8) 1 calc PR A 2
H14D H 0.7329 0.7550 0.4148 0.082 Uiso 0.265(8) 1 calc PR A 2
C15B C 0.681(3) 0.688(2) 0.5547(13) 0.064(3) Uani 0.265(8) 1 d PDU A 2
H15C H 0.6162 0.7538 0.5675 0.077 Uiso 0.265(8) 1 calc PR A 2
H15D H 0.7628 0.7059 0.5672 0.077 Uiso 0.265(8) 1 calc PR A 2
C16 C 0.5580(6) 0.7858(5) 0.7620(5) 0.0540(14) Uani 1 1 d . . .
H16A H 0.6212 0.8114 0.7051 0.065 Uiso 1 1 calc R A .
H16B H 0.6058 0.7712 0.8120 0.065 Uiso 1 1 calc R . .
C17 C 0.4399(12) 0.9636(10) 0.8941(8) 0.114(4) Uani 1 1 d . . .
H17A H 0.3858 1.0365 0.8995 0.172 Uiso 1 1 calc R A .
H17B H 0.5290 0.9761 0.8949 0.172 Uiso 1 1 calc R . .
H17C H 0.4072 0.9021 0.9452 0.172 Uiso 1 1 calc R . .
C18 C 0.2678(9) 0.8807(9) 0.7914(8) 0.108(3) Uani 1 1 d . . .
H18A H 0.2085 0.9483 0.8053 0.162 Uiso 1 1 calc R A .
H18B H 0.2473 0.8132 0.8403 0.162 Uiso 1 1 calc R . .
H18C H 0.2586 0.8615 0.7338 0.162 Uiso 1 1 calc R . .
C19 C 0.4827(13) 1.0435(9) 0.6883(8) 0.139(5) Uani 1 1 d . . .
H19A H 0.5032 1.0171 0.6294 0.208 Uiso 1 1 calc R A .
H19B H 0.5586 1.0761 0.6976 0.208 Uiso 1 1 calc R . .
H19C H 0.4109 1.1040 0.6890 0.208 Uiso 1 1 calc R . .
C20 C 0.7063(7) 0.2524(6) 0.8187(6) 0.0657(18) Uani 1 1 d . . .
H20A H 0.6382 0.2107 0.8654 0.079 Uiso 1 1 calc R A .
H20B H 0.6858 0.2502 0.7592 0.079 Uiso 1 1 calc R . .
C21 C 0.9096(11) 0.1535(11) 0.9356(8) 0.128(5) Uani 1 1 d . . .
H21A H 0.9090 0.2341 0.9457 0.192 Uiso 1 1 calc R A .
H21B H 0.9968 0.1155 0.9328 0.192 Uiso 1 1 calc R . .
H21C H 0.8493 0.1098 0.9859 0.192 Uiso 1 1 calc R . .
C22 C 0.8524(11) -0.0047(8) 0.8080(10) 0.127(5) Uani 1 1 d . . .
H22A H 0.8192 -0.0525 0.8672 0.190 Uiso 1 1 calc R A .
H22B H 0.9397 -0.0356 0.7830 0.190 Uiso 1 1 calc R . .
H22C H 0.7958 -0.0072 0.7662 0.190 Uiso 1 1 calc R . .
C23 C 0.9913(10) 0.2183(9) 0.7282(8) 0.112(4) Uani 1 1 d . . .
H23A H 0.9691 0.2193 0.6693 0.167 Uiso 1 1 calc R A .
H23B H 1.0717 0.1695 0.7318 0.167 Uiso 1 1 calc R . .
H23C H 1.0028 0.2984 0.7341 0.167 Uiso 1 1 calc R . .
C24 C 0.9740(7) 0.4841(8) 0.8705(6) 0.075(2) Uani 1 1 d . . .
H24A H 1.0320 0.4182 0.8492 0.090 Uiso 1 1 calc R . .
H24B H 0.9312 0.4588 0.9349 0.090 Uiso 1 1 calc R . .
C25 C 1.0496(8) 0.5929(9) 0.8597(7) 0.086(3) Uani 1 1 d . . .
H25A H 1.0076 0.6430 0.9048 0.103 Uiso 1 1 calc R . .
H25B H 1.1397 0.5702 0.8665 0.103 Uiso 1 1 calc R . .
C26 C 1.0452(10) 0.6548(11) 0.7644(7) 0.102(3) Uani 1 1 d . . .
H26A H 1.0404 0.7408 0.7608 0.123 Uiso 1 1 calc R . .
H26B H 1.1236 0.6317 0.7211 0.123 Uiso 1 1 calc R . .
C27 C 0.9288(9) 0.6194(10) 0.7425(6) 0.096(3) Uani 1 1 d . . .
H27A H 0.8634 0.6867 0.7395 0.115 Uiso 1 1 calc R . .
H27B H 0.9512 0.5941 0.6826 0.115 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 N2 2.162(4) . ?
Er1 C20 2.333(7) . ?
Er1 O1 2.335(4) . ?
Er1 N1 2.350(4) 2_667 ?
Er1 C2 2.719(5) . ?
Er1 C3 2.826(5) . ?
Er1 C9 2.966(5) . ?
Si1 C18 1.808(10) . ?
Si1 C19 1.833(10) . ?
Si1 C16 1.877(6) . ?
Si1 C17 1.884(11) . ?
Si2 C20 1.825(7) . ?
Si2 C23 1.844(10) . ?
Si2 C21 1.888(10) . ?
Si2 C22 1.900(10) . ?
O1 C27 1.423(9) . ?
O1 C24 1.456(8) . ?
N1 C1 1.365(7) . ?
N1 C4 1.369(7) . ?
N1 Er1 2.350(4) 2_667 ?
N2 C10 1.459(8) . ?
N2 C10B 1.459(11) . ?
N2 C9 1.479(7) . ?
C1 C2 1.364(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.453(8) . ?
C2 C9 1.530(8) . ?
C3 C4 1.401(7) . ?
C3 C8 1.427(8) . ?
C4 C5 1.404(8) . ?
C5 C6 1.367(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.367(10) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C16 1.537(8) . ?
C9 H9 0.9800 . ?
C10 C11 1.522(7) . ?
C10 C15 1.526(7) . ?
C10 H10 0.9800 . ?
C11 C12 1.527(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.512(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.511(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.522(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C10B C11B 1.519(8) . ?
C10B C15B 1.520(8) . ?
C10B H10A 0.9800 . ?
C11B C12B 1.522(8) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.517(8) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.516(8) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.519(8) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
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 1.509(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.473(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.446(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 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
N2 Er1 C20 116.8(2) . . ?
N2 Er1 O1 91.78(16) . . ?
C20 Er1 O1 105.6(2) . . ?
N2 Er1 N1 135.16(17) . 2_667 ?
C20 Er1 N1 106.4(2) . 2_667 ?
O1 Er1 N1 87.59(15) . 2_667 ?
N2 Er1 C2 57.82(17) . . ?
C20 Er1 C2 131.2(2) . . ?
O1 Er1 C2 122.39(17) . . ?
N1 Er1 C2 85.24(16) 2_667 . ?
N2 Er1 C3 73.08(16) . . ?
C20 Er1 C3 101.6(2) . . ?
O1 Er1 C3 152.66(16) . . ?
N1 Er1 C3 87.65(15) 2_667 . ?
C2 Er1 C3 30.32(16) . . ?
N2 Er1 C9 28.39(15) . . ?
C20 Er1 C9 135.3(2) . . ?
O1 Er1 C9 102.60(16) . . ?
N1 Er1 C9 108.70(15) 2_667 . ?
C2 Er1 C9 30.83(15) . . ?
C3 Er1 C9 54.00(15) . . ?
C18 Si1 C19 112.0(6) . . ?
C18 Si1 C16 112.6(4) . . ?
C19 Si1 C16 108.8(4) . . ?
C18 Si1 C17 106.1(5) . . ?
C19 Si1 C17 107.1(6) . . ?
C16 Si1 C17 110.0(4) . . ?
C20 Si2 C23 109.4(4) . . ?
C20 Si2 C21 109.7(5) . . ?
C23 Si2 C21 107.1(6) . . ?
C20 Si2 C22 116.6(4) . . ?
C23 Si2 C22 105.3(5) . . ?
C21 Si2 C22 108.2(6) . . ?
C27 O1 C24 107.3(6) . . ?
C27 O1 Er1 125.8(4) . . ?
C24 O1 Er1 126.7(4) . . ?
C1 N1 C4 105.0(4) . . ?
C1 N1 Er1 123.2(4) . 2_667 ?
C4 N1 Er1 130.2(4) . 2_667 ?
C10 N2 C10B 24.1(11) . . ?
C10 N2 C9 116.2(5) . . ?
C10B N2 C9 113.7(11) . . ?
C10 N2 Er1 135.9(4) . . ?
C10B N2 Er1 133.8(10) . . ?
C9 N2 Er1 107.6(3) . . ?
C2 C1 N1 114.2(5) . . ?
C2 C1 H1 122.9 . . ?
N1 C1 H1 122.9 . . ?
C1 C2 C3 104.1(5) . . ?
C1 C2 C9 132.1(5) . . ?
C3 C2 C9 123.8(5) . . ?
C1 C2 Er1 107.5(4) . . ?
C3 C2 Er1 78.9(3) . . ?
C9 C2 Er1 83.5(3) . . ?
C4 C3 C8 120.5(5) . . ?
C4 C3 C2 105.9(5) . . ?
C8 C3 C2 133.6(5) . . ?
C4 C3 Er1 108.5(3) . . ?
C8 C3 Er1 95.1(3) . . ?
C2 C3 Er1 70.8(3) . . ?
N1 C4 C3 110.9(5) . . ?
N1 C4 C5 129.7(5) . . ?
C3 C4 C5 119.4(5) . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.9(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 121.9(6) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C3 117.7(6) . . ?
C7 C8 H8 121.2 . . ?
C3 C8 H8 121.2 . . ?
N2 C9 C2 106.4(4) . . ?
N2 C9 C16 114.7(5) . . ?
C2 C9 C16 111.3(5) . . ?
N2 C9 Er1 44.0(2) . . ?
C2 C9 Er1 65.6(3) . . ?
C16 C9 Er1 114.8(4) . . ?
N2 C9 H9 108.1 . . ?
C2 C9 H9 108.1 . . ?
C16 C9 H9 108.1 . . ?
Er1 C9 H9 135.9 . . ?
N2 C10 C11 109.2(6) . . ?
N2 C10 C15 116.0(6) . . ?
C11 C10 C15 109.0(7) . . ?
N2 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C15 C10 H10 107.5 . . ?
C10 C11 C12 114.4(8) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 109.2(8) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 C14 113.0(8) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 111.4(8) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C10 112.6(7) . . ?
C14 C15 H15A 109.1 . . ?
C10 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C10 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N2 C10B C11B 110.2(15) . . ?
N2 C10B C15B 114.2(15) . . ?
C11B C10B C15B 108(2) . . ?
N2 C10B H10A 108.1 . . ?
C11B C10B H10A 108.1 . . ?
C15B C10B H10A 108.1 . . ?
C10B C11B C12B 113.4(19) . . ?
C10B C11B H11C 108.9 . . ?
C12B C11B H11C 108.9 . . ?
C10B C11B H11D 108.9 . . ?
C12B C11B H11D 108.9 . . ?
H11C C11B H11D 107.7 . . ?
C13B C12B C11B 112(2) . . ?
C13B C12B H12C 109.2 . . ?
C11B C12B H12C 109.2 . . ?
C13B C12B H12D 109.2 . . ?
C11B C12B H12D 109.2 . . ?
H12C C12B H12D 107.9 . . ?
C14B C13B C12B 108(2) . . ?
C14B C13B H13C 110.0 . . ?
C12B C13B H13C 110.0 . . ?
C14B C13B H13D 110.0 . . ?
C12B C13B H13D 110.0 . . ?
H13C C13B H13D 108.4 . . ?
C13B C14B C15B 110(2) . . ?
C13B C14B H14C 109.7 . . ?
C15B C14B H14C 109.7 . . ?
C13B C14B H14D 109.7 . . ?
C15B C14B H14D 109.7 . . ?
H14C C14B H14D 108.2 . . ?
C14B C15B C10B 115(2) . . ?
C14B C15B H15C 108.6 . . ?
C10B C15B H15C 108.6 . . ?
C14B C15B H15D 108.6 . . ?
C10B C15B H15D 108.6 . . ?
H15C C15B H15D 107.6 . . ?
C9 C16 Si1 121.3(4) . . ?
C9 C16 H16A 107.0 . . ?
Si1 C16 H16A 107.0 . . ?
C9 C16 H16B 107.0 . . ?
Si1 C16 H16B 107.0 . . ?
H16A C16 H16B 106.7 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 Er1 127.9(4) . . ?
Si2 C20 H20A 105.3 . . ?
Er1 C20 H20A 105.3 . . ?
Si2 C20 H20B 105.3 . . ?
Er1 C20 H20B 105.3 . . ?
H20A C20 H20B 106.0 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 C25 104.3(6) . . ?
O1 C24 H24A 110.9 . . ?
C25 C24 H24A 110.9 . . ?
O1 C24 H24B 110.9 . . ?
C25 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C26 C25 C24 103.1(7) . . ?
C26 C25 H25A 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.1 . . ?
C27 C26 C25 106.7(8) . . ?
C27 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O1 C27 C26 108.8(7) . . ?
O1 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
O1 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?

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
N2 Er1 O1 C27 1.3(7) . . . . ?
C20 Er1 O1 C27 119.8(7) . . . . ?
N1 Er1 O1 C27 -133.8(7) 2_667 . . . ?
C2 Er1 O1 C27 -51.0(7) . . . . ?
C3 Er1 O1 C27 -53.7(8) . . . . ?
C9 Er1 O1 C27 -25.2(7) . . . . ?
N2 Er1 O1 C24 176.8(6) . . . . ?
C20 Er1 O1 C24 -64.7(6) . . . . ?
N1 Er1 O1 C24 41.6(6) 2_667 . . . ?
C2 Er1 O1 C24 124.5(6) . . . . ?
C3 Er1 O1 C24 121.8(6) . . . . ?
C9 Er1 O1 C24 150.3(6) . . . . ?
C20 Er1 N2 C10 -48.9(8) . . . . ?
O1 Er1 N2 C10 59.6(7) . . . . ?
N1 Er1 N2 C10 147.9(7) 2_667 . . . ?
C2 Er1 N2 C10 -172.6(8) . . . . ?
C3 Er1 N2 C10 -143.6(8) . . . . ?
C9 Er1 N2 C10 173.2(9) . . . . ?
C20 Er1 N2 C10B -14.8(17) . . . . ?
O1 Er1 N2 C10B 93.7(16) . . . . ?
N1 Er1 N2 C10B -177.9(16) 2_667 . . . ?
C2 Er1 N2 C10B -138.4(17) . . . . ?
C3 Er1 N2 C10B -109.4(16) . . . . ?
C9 Er1 N2 C10B -152.6(17) . . . . ?
C20 Er1 N2 C9 137.8(4) . . . . ?
O1 Er1 N2 C9 -113.7(4) . . . . ?
N1 Er1 N2 C9 -25.3(5) 2_667 . . . ?
C2 Er1 N2 C9 14.2(3) . . . . ?
C3 Er1 N2 C9 43.2(3) . . . . ?
C4 N1 C1 C2 -0.4(6) . . . . ?
Er1 N1 C1 C2 166.4(4) 2_667 . . . ?
N1 C1 C2 C3 0.9(6) . . . . ?
N1 C1 C2 C9 -178.9(5) . . . . ?
N1 C1 C2 Er1 -81.7(5) . . . . ?
N2 Er1 C2 C1 -145.4(5) . . . . ?
C20 Er1 C2 C1 115.6(4) . . . . ?
O1 Er1 C2 C1 -76.2(4) . . . . ?
N1 Er1 C2 C1 7.9(4) 2_667 . . . ?
C3 Er1 C2 C1 101.4(5) . . . . ?
C9 Er1 C2 C1 -132.2(6) . . . . ?
N2 Er1 C2 C3 113.2(4) . . . . ?
C20 Er1 C2 C3 14.2(5) . . . . ?
O1 Er1 C2 C3 -177.6(3) . . . . ?
N1 Er1 C2 C3 -93.5(3) 2_667 . . . ?
C9 Er1 C2 C3 126.4(5) . . . . ?
N2 Er1 C2 C9 -13.2(3) . . . . ?
C20 Er1 C2 C9 -112.2(4) . . . . ?
O1 Er1 C2 C9 56.0(4) . . . . ?
N1 Er1 C2 C9 140.1(3) 2_667 . . . ?
C3 Er1 C2 C9 -126.4(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C9 C2 C3 C4 178.9(5) . . . . ?
Er1 C2 C3 C4 104.5(3) . . . . ?
C1 C2 C3 C8 176.2(6) . . . . ?
C9 C2 C3 C8 -4.0(9) . . . . ?
Er1 C2 C3 C8 -78.3(6) . . . . ?
C1 C2 C3 Er1 -105.5(4) . . . . ?
C9 C2 C3 Er1 74.3(5) . . . . ?
N2 Er1 C3 C4 -155.3(4) . . . . ?
C20 Er1 C3 C4 90.0(4) . . . . ?
O1 Er1 C3 C4 -96.5(5) . . . . ?
N1 Er1 C3 C4 -16.3(4) 2_667 . . . ?
C2 Er1 C3 C4 -100.9(5) . . . . ?
C9 Er1 C3 C4 -131.6(4) . . . . ?
N2 Er1 C3 C8 80.2(4) . . . . ?
C20 Er1 C3 C8 -34.6(4) . . . . ?
O1 Er1 C3 C8 139.0(4) . . . . ?
N1 Er1 C3 C8 -140.8(4) 2_667 . . . ?
C2 Er1 C3 C8 134.6(5) . . . . ?
C9 Er1 C3 C8 103.9(4) . . . . ?
N2 Er1 C3 C2 -54.4(3) . . . . ?
C20 Er1 C3 C2 -169.1(3) . . . . ?
O1 Er1 C3 C2 4.4(5) . . . . ?
N1 Er1 C3 C2 84.6(3) 2_667 . . . ?
C9 Er1 C3 C2 -30.7(3) . . . . ?
C1 N1 C4 C3 -0.2(6) . . . . ?
Er1 N1 C4 C3 -165.8(3) 2_667 . . . ?
C1 N1 C4 C5 179.5(5) . . . . ?
Er1 N1 C4 C5 13.9(8) 2_667 . . . ?
C8 C3 C4 N1 -176.8(5) . . . . ?
C2 C3 C4 N1 0.8(6) . . . . ?
Er1 C3 C4 N1 75.4(4) . . . . ?
C8 C3 C4 C5 3.4(7) . . . . ?
C2 C3 C4 C5 -179.0(5) . . . . ?
Er1 C3 C4 C5 -104.4(5) . . . . ?
N1 C4 C5 C6 176.8(6) . . . . ?
C3 C4 C5 C6 -3.4(8) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C5 C6 C7 C8 2.8(11) . . . . ?
C6 C7 C8 C3 -2.7(10) . . . . ?
C4 C3 C8 C7 -0.3(8) . . . . ?
C2 C3 C8 C7 -177.2(6) . . . . ?
Er1 C3 C8 C7 114.7(5) . . . . ?
C10 N2 C9 C2 162.6(6) . . . . ?
C10B N2 C9 C2 136.1(12) . . . . ?
Er1 N2 C9 C2 -22.6(5) . . . . ?
C10 N2 C9 C16 -73.9(7) . . . . ?
C10B N2 C9 C16 -100.4(12) . . . . ?
Er1 N2 C9 C16 100.9(5) . . . . ?
C10 N2 C9 Er1 -174.8(7) . . . . ?
C10B N2 C9 Er1 158.7(12) . . . . ?
C1 C2 C9 N2 124.9(6) . . . . ?
C3 C2 C9 N2 -54.9(6) . . . . ?
Er1 C2 C9 N2 17.1(4) . . . . ?
C1 C2 C9 C16 -0.7(8) . . . . ?
C3 C2 C9 C16 179.5(5) . . . . ?
Er1 C2 C9 C16 -108.5(4) . . . . ?
C1 C2 C9 Er1 107.8(6) . . . . ?
C3 C2 C9 Er1 -72.0(5) . . . . ?
C20 Er1 C9 N2 -58.5(5) . . . . ?
O1 Er1 C9 N2 69.7(4) . . . . ?
N1 Er1 C9 N2 161.5(3) 2_667 . . . ?
C2 Er1 C9 N2 -156.1(5) . . . . ?
C3 Er1 C9 N2 -126.0(4) . . . . ?
N2 Er1 C9 C2 156.1(5) . . . . ?
C20 Er1 C9 C2 97.6(4) . . . . ?
O1 Er1 C9 C2 -134.2(3) . . . . ?
N1 Er1 C9 C2 -42.4(3) 2_667 . . . ?
C3 Er1 C9 C2 30.1(3) . . . . ?
N2 Er1 C9 C16 -100.6(5) . . . . ?
C20 Er1 C9 C16 -159.1(4) . . . . ?
O1 Er1 C9 C16 -30.9(4) . . . . ?
N1 Er1 C9 C16 60.8(4) 2_667 . . . ?
C2 Er1 C9 C16 103.3(5) . . . . ?
C3 Er1 C9 C16 133.4(5) . . . . ?
C10B N2 C10 C11 -80(3) . . . . ?
C9 N2 C10 C11 -170.4(7) . . . . ?
Er1 N2 C10 C11 16.8(11) . . . . ?
C10B N2 C10 C15 43(3) . . . . ?
C9 N2 C10 C15 -46.8(11) . . . . ?
Er1 N2 C10 C15 140.4(7) . . . . ?
N2 C10 C11 C12 -177.5(8) . . . . ?
C15 C10 C11 C12 54.9(12) . . . . ?
C10 C11 C12 C13 -55.0(13) . . . . ?
C11 C12 C13 C14 53.8(14) . . . . ?
C12 C13 C14 C15 -54.7(14) . . . . ?
C13 C14 C15 C10 54.4(13) . . . . ?
N2 C10 C15 C14 -177.1(9) . . . . ?
C11 C10 C15 C14 -53.5(12) . . . . ?
C10 N2 C10B C11B 89(4) . . . . ?
C9 N2 C10B C11B -169.2(19) . . . . ?
Er1 N2 C10B C11B -18(3) . . . . ?
C10 N2 C10B C15B -32.6(19) . . . . ?
C9 N2 C10B C15B 69(2) . . . . ?
Er1 N2 C10B C15B -139.7(16) . . . . ?
N2 C10B C11B C12B -176(2) . . . . ?
C15B C10B C11B C12B -51(3) . . . . ?
C10B C11B C12B C13B 56(4) . . . . ?
C11B C12B C13B C14B -58(3) . . . . ?
C12B C13B C14B C15B 58(3) . . . . ?
C13B C14B C15B C10B -59(3) . . . . ?
N2 C10B C15B C14B 176(2) . . . . ?
C11B C10B C15B C14B 53(3) . . . . ?
N2 C9 C16 Si1 166.7(4) . . . . ?
C2 C9 C16 Si1 -72.4(6) . . . . ?
Er1 C9 C16 Si1 -144.5(3) . . . . ?
C18 Si1 C16 C9 0.5(7) . . . . ?
C19 Si1 C16 C9 -124.4(7) . . . . ?
C17 Si1 C16 C9 118.6(6) . . . . ?
C23 Si2 C20 Er1 -61.8(6) . . . . ?
C21 Si2 C20 Er1 55.4(6) . . . . ?
C22 Si2 C20 Er1 178.8(6) . . . . ?
N2 Er1 C20 Si2 117.8(5) . . . . ?
O1 Er1 C20 Si2 17.6(5) . . . . ?
N1 Er1 C20 Si2 -74.5(5) 2_667 . . . ?
C2 Er1 C20 Si2 -172.7(4) . . . . ?
C3 Er1 C20 Si2 -165.5(5) . . . . ?
C9 Er1 C20 Si2 144.8(4) . . . . ?
C27 O1 C24 C25 25.7(9) . . . . ?
Er1 O1 C24 C25 -150.4(5) . . . . ?
O1 C24 C25 C26 -31.3(9) . . . . ?
C24 C25 C26 C27 25.6(11) . . . . ?
C24 O1 C27 C26 -9.9(11) . . . . ?
Er1 O1 C27 C26 166.3(7) . . . . ?
C25 C26 C27 O1 -10.5(13) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.030 0.000 0.000 374 62 ' '
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.697
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.168
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1476267'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H94 N4 O2 Si4 Y2'
_chemical_formula_weight         1121.51

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.408(3)
_cell_length_b                   11.353(4)
_cell_length_c                   14.924(5)
_cell_angle_alpha                78.753(4)
_cell_angle_beta                 77.074(4)
_cell_angle_gamma                83.801(4)
_cell_volume                     1681.9(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2982
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      22.82

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7844
_exptl_absorpt_correction_T_max  0.8109
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14326
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.74
_reflns_number_total             7614
_reflns_number_gt                3475
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1057P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7614
_refine_ls_number_parameters     304
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2048
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.007
_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
C1 C 0.3387(5) 0.4558(5) -0.0404(4) 0.0438(13) Uani 1 1 d . . .
C2 C 0.2810(6) 0.3464(6) -0.0031(4) 0.0555(15) Uani 1 1 d . . .
H2 H 0.2503 0.3244 0.0610 0.067 Uiso 1 1 calc R . .
C3 C 0.2709(6) 0.2731(6) -0.0629(5) 0.0663(18) Uani 1 1 d . . .
H3 H 0.2299 0.2014 -0.0391 0.080 Uiso 1 1 calc R . .
C4 C 0.4163(5) 0.6304(5) -0.0639(4) 0.0471(14) Uani 1 1 d . . .
H4 H 0.4387 0.7024 -0.0527 0.057 Uiso 1 1 calc R . .
C5 C 0.6802(7) 0.6979(6) 0.1578(5) 0.0631(17) Uani 1 1 d . . .
H5 H 0.6887 0.7501 0.1967 0.076 Uiso 1 1 calc R . .
C6 C 0.6205(6) 0.5951(6) 0.1947(4) 0.0559(16) Uani 1 1 d . . .
H6 H 0.5869 0.5767 0.2586 0.067 Uiso 1 1 calc R . .
C7 C 0.6093(5) 0.5154(5) 0.1361(4) 0.0428(13) Uani 1 1 d . . .
C8 C 0.5553(5) 0.4004(5) 0.1516(4) 0.0437(13) Uani 1 1 d . . .
C9 C 0.4862(6) 0.3349(5) 0.2457(4) 0.0489(14) Uani 1 1 d . . .
H9 H 0.5489 0.3203 0.2876 0.059 Uiso 1 1 calc R . .
C10 C 0.3290(7) 0.4025(7) 0.3806(4) 0.090(2) Uani 1 1 d DU . .
H10 H 0.2691 0.3379 0.3916 0.108 Uiso 1 1 calc R . .
C11 C 0.4135(8) 0.3573(9) 0.4454(4) 0.129(3) Uani 1 1 d DU . .
H11A H 0.4808 0.4137 0.4368 0.155 Uiso 1 1 calc R . .
H11B H 0.4579 0.2817 0.4307 0.155 Uiso 1 1 calc R . .
C12 C 0.3437(9) 0.3374(8) 0.5460(4) 0.120(3) Uani 1 1 d DU . .
H12A H 0.2938 0.2664 0.5590 0.144 Uiso 1 1 calc R . .
H12B H 0.4088 0.3223 0.5851 0.144 Uiso 1 1 calc R . .
C13 C 0.2535(9) 0.4404(9) 0.5706(5) 0.124(3) Uani 1 1 d DU . .
H13A H 0.1999 0.4168 0.6324 0.149 Uiso 1 1 calc R . .
H13B H 0.3056 0.5050 0.5733 0.149 Uiso 1 1 calc R . .
C14 C 0.1681(8) 0.4852(10) 0.5070(4) 0.129(3) Uani 1 1 d DU . .
H14A H 0.1234 0.5606 0.5218 0.155 Uiso 1 1 calc R . .
H14B H 0.1013 0.4284 0.5154 0.155 Uiso 1 1 calc R . .
C15 C 0.2385(7) 0.5051(7) 0.4074(4) 0.090(2) Uani 1 1 d DU . .
H15A H 0.1735 0.5216 0.3682 0.107 Uiso 1 1 calc R . .
H15B H 0.2886 0.5758 0.3954 0.107 Uiso 1 1 calc R . .
C16 C 0.2940(7) 0.7537(5) 0.1791(5) 0.0668(18) Uani 1 1 d . . .
H16A H 0.3166 0.7582 0.2379 0.080 Uiso 1 1 calc R . .
H16B H 0.3607 0.7954 0.1307 0.080 Uiso 1 1 calc R . .
C17 C 0.0102(9) 0.7828(9) 0.2736(7) 0.129(4) Uani 1 1 d . . .
H17A H 0.0218 0.6966 0.2840 0.194 Uiso 1 1 calc R . .
H17B H -0.0742 0.8078 0.2578 0.194 Uiso 1 1 calc R . .
H17C H 0.0143 0.8112 0.3294 0.194 Uiso 1 1 calc R . .
C18 C 0.1517(9) 1.0051(7) 0.1861(8) 0.126(4) Uani 1 1 d . . .
H18A H 0.1945 1.0081 0.2363 0.190 Uiso 1 1 calc R . .
H18B H 0.0639 1.0426 0.1986 0.190 Uiso 1 1 calc R . .
H18C H 0.2011 1.0470 0.1287 0.190 Uiso 1 1 calc R . .
C19 C 0.0906(9) 0.8484(8) 0.0637(6) 0.116(3) Uani 1 1 d . . .
H19A H 0.1526 0.8898 0.0127 0.174 Uiso 1 1 calc R . .
H19B H 0.0045 0.8892 0.0659 0.174 Uiso 1 1 calc R . .
H19C H 0.0877 0.7673 0.0549 0.174 Uiso 1 1 calc R . .
C20 C 0.4415(6) 0.2134(5) 0.2396(5) 0.0629(17) Uani 1 1 d . . .
H20A H 0.3926 0.2275 0.1899 0.076 Uiso 1 1 calc R . .
H20B H 0.3792 0.1876 0.2973 0.076 Uiso 1 1 calc R . .
C21 C 0.5188(11) -0.0433(8) 0.3130(7) 0.149(4) Uani 1 1 d . . .
H21A H 0.5937 -0.1002 0.3157 0.224 Uiso 1 1 calc R . .
H21B H 0.4478 -0.0813 0.3012 0.224 Uiso 1 1 calc R . .
H21C H 0.4911 -0.0152 0.3715 0.224 Uiso 1 1 calc R . .
C22 C 0.7318(9) 0.1164(9) 0.2120(8) 0.132(4) Uani 1 1 d . . .
H22A H 0.7423 0.1276 0.2720 0.198 Uiso 1 1 calc R . .
H22B H 0.7520 0.1885 0.1672 0.198 Uiso 1 1 calc R . .
H22C H 0.7907 0.0506 0.1928 0.198 Uiso 1 1 calc R . .
C23 C 0.5569(11) 0.0317(9) 0.1080(7) 0.132(4) Uani 1 1 d . . .
H23A H 0.6373 -0.0145 0.0876 0.198 Uiso 1 1 calc R . .
H23B H 0.5463 0.1004 0.0607 0.198 Uiso 1 1 calc R . .
H23C H 0.4834 -0.0173 0.1193 0.198 Uiso 1 1 calc R . .
C24 C 0.0713(7) 0.3796(7) 0.2573(5) 0.084(2) Uani 1 1 d U . .
H24A H 0.0471 0.4054 0.3175 0.101 Uiso 1 1 calc R . .
H24B H 0.1372 0.3126 0.2611 0.101 Uiso 1 1 calc R . .
C25 C -0.0451(8) 0.3429(8) 0.2330(6) 0.096(2) Uani 1 1 d U . .
H25A H -0.0385 0.2565 0.2355 0.116 Uiso 1 1 calc R . .
H25B H -0.1243 0.3639 0.2768 0.116 Uiso 1 1 calc R . .
C26 C -0.0513(7) 0.4041(8) 0.1405(6) 0.089(2) Uani 1 1 d U . .
H26A H -0.1420 0.4267 0.1347 0.107 Uiso 1 1 calc R . .
H26B H -0.0105 0.3541 0.0947 0.107 Uiso 1 1 calc R . .
C27 C 0.0245(7) 0.5136(7) 0.1282(5) 0.0816(19) Uani 1 1 d U . .
H27A H 0.0673 0.5377 0.0634 0.098 Uiso 1 1 calc R . .
H27B H -0.0336 0.5803 0.1487 0.098 Uiso 1 1 calc R . .
N1 N 0.3533(4) 0.5472(4) 0.0039(3) 0.0460(11) Uani 1 1 d . . .
N2 N 0.3782(4) 0.4185(4) 0.2819(3) 0.0483(11) Uani 1 1 d . . .
O1 O 0.1228(4) 0.4758(4) 0.1871(3) 0.0609(11) Uani 1 1 d U . .
Si1 Si 0.1434(2) 0.84659(18) 0.17615(16) 0.0771(6) Uani 1 1 d . . .
Si2 Si 0.5643(2) 0.0838(2) 0.21941(19) 0.0909(7) Uani 1 1 d . . .
Y1 Y 0.33198(6) 0.54808(5) 0.16421(4) 0.0454(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.373(7) . ?
C1 C7 1.396(7) 2_665 ?
C1 C2 1.398(8) . ?
C2 C3 1.361(8) . ?
C2 H2 0.9300 . ?
C3 C5 1.381(9) 2_665 ?
C3 H3 0.9300 . ?
C4 N1 1.345(7) . ?
C4 C8 1.380(7) 2_665 ?
C4 H4 0.9300 . ?
C5 C6 1.343(8) . ?
C5 C3 1.381(9) 2_665 ?
C5 H5 0.9300 . ?
C6 C7 1.405(8) . ?
C6 H6 0.9300 . ?
C7 C1 1.396(7) 2_665 ?
C7 C8 1.433(7) . ?
C7 Y1 2.816(5) . ?
C8 C4 1.379(7) 2_665 ?
C8 C9 1.517(7) . ?
C8 Y1 2.709(5) . ?
C9 N2 1.468(7) . ?
C9 C20 1.528(8) . ?
C9 H9 0.9800 . ?
C10 N2 1.429(7) . ?
C10 C11 1.436(6) . ?
C10 C15 1.477(6) . ?
C10 H10 0.9800 . ?
C11 C12 1.500(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.469(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.429(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.488(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 Si1 1.796(7) . ?
C16 Y1 2.371(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 Si1 1.862(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 Si1 1.847(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 Si1 1.875(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 Si2 1.866(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 Si2 1.822(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si2 1.797(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si2 1.889(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 O1 1.417(7) . ?
C24 C25 1.462(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.432(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.503(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O1 1.471(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N1 Y1 2.354(4) . ?
N2 Y1 2.168(4) . ?
O1 Y1 2.339(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C7 110.5(5) . 2_665 ?
N1 C1 C2 129.3(5) . . ?
C7 C1 C2 120.2(5) 2_665 . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C5 121.9(6) . 2_665 ?
C2 C3 H3 119.1 . . ?
C5 C3 H3 119.1 2_665 . ?
N1 C4 C8 114.3(5) . 2_665 ?
N1 C4 H4 122.9 . . ?
C8 C4 H4 122.9 2_665 . ?
C6 C5 C3 120.8(6) . 2_665 ?
C6 C5 H5 119.6 . . ?
C3 C5 H5 119.6 2_665 . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C1 C7 C6 119.3(5) 2_665 . ?
C1 C7 C8 106.6(5) 2_665 . ?
C6 C7 C8 134.1(5) . . ?
C1 C7 Y1 108.2(3) 2_665 . ?
C6 C7 Y1 94.8(3) . . ?
C8 C7 Y1 70.9(3) . . ?
C4 C8 C7 103.6(5) 2_665 . ?
C4 C8 C9 131.6(5) 2_665 . ?
C7 C8 C9 124.8(5) . . ?
C4 C8 Y1 107.5(3) 2_665 . ?
C7 C8 Y1 79.2(3) . . ?
C9 C8 Y1 84.2(3) . . ?
N2 C9 C8 106.2(4) . . ?
N2 C9 C20 114.0(5) . . ?
C8 C9 C20 112.3(5) . . ?
N2 C9 H9 108.1 . . ?
C8 C9 H9 108.1 . . ?
C20 C9 H9 108.1 . . ?
N2 C10 C11 121.6(6) . . ?
N2 C10 C15 111.6(5) . . ?
C11 C10 C15 112.8(6) . . ?
N2 C10 H10 102.6 . . ?
C11 C10 H10 102.6 . . ?
C15 C10 H10 102.6 . . ?
C10 C11 C12 114.5(6) . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 112.7(6) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 114.3(7) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 113.4(6) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C10 C15 C14 114.0(6) . . ?
C10 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C10 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
Si1 C16 Y1 127.3(3) . . ?
Si1 C16 H16A 105.5 . . ?
Y1 C16 H16A 105.5 . . ?
Si1 C16 H16B 105.5 . . ?
Y1 C16 H16B 105.5 . . ?
H16A C16 H16B 106.1 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 Si2 120.8(4) . . ?
C9 C20 H20A 107.1 . . ?
Si2 C20 H20A 107.1 . . ?
C9 C20 H20B 107.1 . . ?
Si2 C20 H20B 107.1 . . ?
H20A C20 H20B 106.8 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 C25 108.1(6) . . ?
O1 C24 H24A 110.1 . . ?
C25 C24 H24A 110.1 . . ?
O1 C24 H24B 110.1 . . ?
C25 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C24 107.9(6) . . ?
C26 C25 H25A 110.1 . . ?
C24 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 C27 103.9(6) . . ?
C25 C26 H26A 111.0 . . ?
C27 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
C27 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
O1 C27 C26 104.5(6) . . ?
O1 C27 H27A 110.8 . . ?
C26 C27 H27A 110.8 . . ?
O1 C27 H27B 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C4 N1 C1 105.0(4) . . ?
C4 N1 Y1 123.3(3) . . ?
C1 N1 Y1 129.8(4) . . ?
C10 N2 C9 118.2(4) . . ?
C10 N2 Y1 134.0(4) . . ?
C9 N2 Y1 107.8(3) . . ?
C24 O1 C27 106.8(5) . . ?
C24 O1 Y1 125.7(4) . . ?
C27 O1 Y1 127.3(4) . . ?
C16 Si1 C18 115.4(4) . . ?
C16 Si1 C17 109.6(4) . . ?
C18 Si1 C17 107.1(5) . . ?
C16 Si1 C19 109.8(4) . . ?
C18 Si1 C19 106.9(5) . . ?
C17 Si1 C19 107.8(5) . . ?
C22 Si2 C21 109.9(5) . . ?
C22 Si2 C20 113.7(4) . . ?
C21 Si2 C20 108.7(4) . . ?
C22 Si2 C23 107.8(5) . . ?
C21 Si2 C23 105.7(5) . . ?
C20 Si2 C23 110.7(4) . . ?
N2 Y1 O1 91.52(15) . . ?
N2 Y1 N1 134.93(17) . . ?
O1 Y1 N1 87.35(15) . . ?
N2 Y1 C16 118.4(2) . . ?
O1 Y1 C16 105.82(19) . . ?
N1 Y1 C16 105.1(2) . . ?
N2 Y1 C8 57.33(17) . . ?
O1 Y1 C8 122.17(16) . . ?
N1 Y1 C8 85.77(16) . . ?
C16 Y1 C8 131.4(2) . . ?
N2 Y1 C7 72.84(16) . . ?
O1 Y1 C7 152.11(16) . . ?
N1 Y1 C7 87.88(15) . . ?
C16 Y1 C7 102.0(2) . . ?
C8 Y1 C7 29.99(16) . . ?

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
N1 C1 C2 C3 175.9(6) . . . . ?
C7 C1 C2 C3 -3.5(8) 2_665 . . . ?
C1 C2 C3 C5 2.2(9) . . . 2_665 ?
C3 C5 C6 C7 0.8(10) 2_665 . . . ?
C5 C6 C7 C1 0.5(8) . . . 2_665 ?
C5 C6 C7 C8 178.7(6) . . . . ?
C5 C6 C7 Y1 -113.5(5) . . . . ?
C1 C7 C8 C4 1.7(6) 2_665 . . 2_665 ?
C6 C7 C8 C4 -176.7(6) . . . 2_665 ?
Y1 C7 C8 C4 105.6(4) . . . 2_665 ?
C1 C7 C8 C9 -178.9(5) 2_665 . . . ?
C6 C7 C8 C9 2.7(10) . . . . ?
Y1 C7 C8 C9 -75.0(5) . . . . ?
C1 C7 C8 Y1 -103.9(4) 2_665 . . . ?
C6 C7 C8 Y1 77.7(6) . . . . ?
C4 C8 C9 N2 -125.2(6) 2_665 . . . ?
C7 C8 C9 N2 55.6(7) . . . . ?
Y1 C8 C9 N2 -16.8(4) . . . . ?
C4 C8 C9 C20 0.0(8) 2_665 . . . ?
C7 C8 C9 C20 -179.2(5) . . . . ?
Y1 C8 C9 C20 108.3(4) . . . . ?
N2 C10 C11 C12 -175.6(8) . . . . ?
C15 C10 C11 C12 47.6(13) . . . . ?
C10 C11 C12 C13 -47.7(14) . . . . ?
C11 C12 C13 C14 48.0(14) . . . . ?
C12 C13 C14 C15 -48.8(14) . . . . ?
N2 C10 C15 C14 171.0(7) . . . . ?
C11 C10 C15 C14 -47.9(12) . . . . ?
C13 C14 C15 C10 48.6(13) . . . . ?
N2 C9 C20 Si2 -167.2(4) . . . . ?
C8 C9 C20 Si2 72.0(6) . . . . ?
O1 C24 C25 C26 9.1(10) . . . . ?
C24 C25 C26 C27 -24.0(9) . . . . ?
C25 C26 C27 O1 29.8(8) . . . . ?
C8 C4 N1 C1 0.0(6) 2_665 . . . ?
C8 C4 N1 Y1 165.8(4) 2_665 . . . ?
C7 C1 N1 C4 -1.2(6) 2_665 . . . ?
C2 C1 N1 C4 179.4(5) . . . . ?
C7 C1 N1 Y1 -165.7(3) 2_665 . . . ?
C2 C1 N1 Y1 14.9(8) . . . . ?
C11 C10 N2 C9 32.5(11) . . . . ?
C15 C10 N2 C9 169.8(6) . . . . ?
C11 C10 N2 Y1 -145.6(7) . . . . ?
C15 C10 N2 Y1 -8.4(10) . . . . ?
C8 C9 N2 C10 -156.4(6) . . . . ?
C20 C9 N2 C10 79.5(7) . . . . ?
C8 C9 N2 Y1 22.2(5) . . . . ?
C20 C9 N2 Y1 -102.0(5) . . . . ?
C25 C24 O1 C27 10.2(8) . . . . ?
C25 C24 O1 Y1 -165.4(5) . . . . ?
C26 C27 O1 C24 -24.7(8) . . . . ?
C26 C27 O1 Y1 150.8(5) . . . . ?
Y1 C16 Si1 C18 -178.0(5) . . . . ?
Y1 C16 Si1 C17 61.1(6) . . . . ?
Y1 C16 Si1 C19 -57.2(5) . . . . ?
C9 C20 Si2 C22 1.7(7) . . . . ?
C9 C20 Si2 C21 124.5(6) . . . . ?
C9 C20 Si2 C23 -119.8(6) . . . . ?
C10 N2 Y1 O1 -67.7(6) . . . . ?
C9 N2 Y1 O1 114.0(3) . . . . ?
C10 N2 Y1 N1 -155.5(6) . . . . ?
C9 N2 Y1 N1 26.2(4) . . . . ?
C10 N2 Y1 C16 41.2(7) . . . . ?
C9 N2 Y1 C16 -137.1(4) . . . . ?
C10 N2 Y1 C8 164.3(7) . . . . ?
C9 N2 Y1 C8 -14.0(3) . . . . ?
C10 N2 Y1 C7 135.8(7) . . . . ?
C9 N2 Y1 C7 -42.5(3) . . . . ?
C24 O1 Y1 N2 -0.8(5) . . . . ?
C27 O1 Y1 N2 -175.5(5) . . . . ?
C24 O1 Y1 N1 134.1(5) . . . . ?
C27 O1 Y1 N1 -40.6(5) . . . . ?
C24 O1 Y1 C16 -120.9(5) . . . . ?
C27 O1 Y1 C16 64.3(5) . . . . ?
C24 O1 Y1 C8 50.8(6) . . . . ?
C27 O1 Y1 C8 -123.9(5) . . . . ?
C24 O1 Y1 C7 53.7(6) . . . . ?
C27 O1 Y1 C7 -121.0(5) . . . . ?
C4 N1 Y1 N2 -126.0(4) . . . . ?
C1 N1 Y1 N2 36.0(5) . . . . ?
C4 N1 Y1 O1 144.5(4) . . . . ?
C1 N1 Y1 O1 -53.5(4) . . . . ?
C4 N1 Y1 C16 38.8(5) . . . . ?
C1 N1 Y1 C16 -159.2(4) . . . . ?
C4 N1 Y1 C8 -92.9(4) . . . . ?
C1 N1 Y1 C8 69.0(5) . . . . ?
C4 N1 Y1 C7 -63.0(4) . . . . ?
C1 N1 Y1 C7 99.0(5) . . . . ?
Si1 C16 Y1 N2 -116.2(4) . . . . ?
Si1 C16 Y1 O1 -15.5(5) . . . . ?
Si1 C16 Y1 N1 76.0(4) . . . . ?
Si1 C16 Y1 C8 173.8(3) . . . . ?
Si1 C16 Y1 C7 167.0(4) . . . . ?
C4 C8 Y1 N2 144.9(5) 2_665 . . . ?
C7 C8 Y1 N2 -114.2(3) . . . . ?
C9 C8 Y1 N2 12.9(3) . . . . ?
C4 C8 Y1 O1 76.3(4) 2_665 . . . ?
C7 C8 Y1 O1 177.3(3) . . . . ?
C9 C8 Y1 O1 -55.6(3) . . . . ?
C4 C8 Y1 N1 -7.9(4) 2_665 . . . ?
C7 C8 Y1 N1 93.1(3) . . . . ?
C9 C8 Y1 N1 -139.8(3) . . . . ?
C4 C8 Y1 C16 -114.3(4) 2_665 . . . ?
C7 C8 Y1 C16 -13.3(4) . . . . ?
C9 C8 Y1 C16 113.8(4) . . . . ?
C4 C8 Y1 C7 -100.9(5) 2_665 . . . ?
C9 C8 Y1 C7 127.1(5) . . . . ?
C1 C7 Y1 N2 155.3(4) 2_665 . . . ?
C6 C7 Y1 N2 -81.8(4) . . . . ?
C8 C7 Y1 N2 53.5(3) . . . . ?
C1 C7 Y1 O1 96.9(4) 2_665 . . . ?
C6 C7 Y1 O1 -140.2(4) . . . . ?
C8 C7 Y1 O1 -4.9(5) . . . . ?
C1 C7 Y1 N1 16.6(4) 2_665 . . . ?
C6 C7 Y1 N1 139.6(4) . . . . ?
C8 C7 Y1 N1 -85.2(3) . . . . ?
C1 C7 Y1 C16 -88.4(4) 2_665 . . . ?
C6 C7 Y1 C16 34.6(4) . . . . ?
C8 C7 Y1 C16 169.8(3) . . . . ?
C1 C7 Y1 C8 101.8(5) 2_665 . . . ?
C6 C7 Y1 C8 -135.2(5) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.000 0.500 361 59 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.74
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.092
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1476268'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H110 N4 O4 Si4 Yb2'
_chemical_formula_weight         1433.98

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   16.9930(8)
_cell_length_b                   15.1128(7)
_cell_length_c                   28.0534(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2400(10)
_cell_angle_gamma                90.00
_cell_volume                     7147.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8981
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.84

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_T_max  0.7368
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61467
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.56
_reflns_number_total             16417
_reflns_number_gt                8321
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0200P)²+2.8000P] 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         16417
_refine_ls_number_parameters     845
_refine_ls_number_restraints     1033
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.040
_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 0.527437(16) 0.770684(17) 0.114948(9) 0.05279(9) Uani 1 1 d . A .
Yb2 Yb 0.470077(16) 0.656374(18) 0.292567(9) 0.05563(9) Uani 1 1 d . . .
Si1 Si 0.69593(13) 0.83298(13) 0.03832(8) 0.0814(6) Uani 1 1 d . A .
Si2 Si 0.21802(13) 0.56947(19) 0.08610(8) 0.1043(8) Uani 1 1 d . A .
Si3 Si 0.56364(13) 1.03370(14) 0.32065(10) 0.1000(8) Uani 1 1 d . A .
Si4 Si 0.42844(14) 0.44898(14) 0.37021(8) 0.0934(7) Uani 1 1 d D . .
O1 O 0.4594(3) 0.8997(3) 0.13349(15) 0.0698(12) Uani 1 1 d . . .
O2 O 0.5971(2) 0.6418(3) 0.10768(16) 0.0709(12) Uani 1 1 d . . .
N1 N 0.5778(3) 0.7874(3) 0.19593(16) 0.0546(13) Uani 1 1 d . . .
N2 N 0.4987(3) 0.7677(3) 0.33912(16) 0.0618(14) Uani 1 1 d . A .
N3 N 0.4508(3) 0.6097(3) 0.21229(16) 0.0572(13) Uani 1 1 d . A .
N4 N 0.4220(3) 0.7283(3) 0.06938(16) 0.0579(13) Uani 1 1 d . . .
C1 C 0.6551(3) 0.7860(3) 0.2190(2) 0.0508(15) Uani 1 1 d . A .
C2 C 0.7260(4) 0.7744(4) 0.1986(2) 0.0658(18) Uani 1 1 d . . .
H2A H 0.7257 0.7639 0.1659 0.079 Uiso 1 1 calc R A .
C3 C 0.7955(4) 0.7790(4) 0.2291(3) 0.079(2) Uani 1 1 d . A .
H3 H 0.8431 0.7719 0.2164 0.095 Uiso 1 1 calc R . .
C4 C 0.7983(4) 0.7939(4) 0.2782(3) 0.080(2) Uani 1 1 d . . .
H4 H 0.8470 0.7961 0.2975 0.096 Uiso 1 1 calc R A .
C5 C 0.7293(4) 0.8053(4) 0.2984(2) 0.0673(18) Uani 1 1 d . A .
H5 H 0.7310 0.8155 0.3312 0.081 Uiso 1 1 calc R . .
C6 C 0.6564(3) 0.8014(3) 0.2688(2) 0.0470(14) Uani 1 1 d . . .
C7 C 0.5764(3) 0.8147(3) 0.2766(2) 0.0464(14) Uani 1 1 d . A .
C8 C 0.5331(3) 0.8057(4) 0.2325(2) 0.0545(16) Uani 1 1 d . A .
H8 H 0.4782 0.8113 0.2275 0.065 Uiso 1 1 calc R . .
C9 C 0.5458(4) 0.8413(4) 0.3225(2) 0.0615(17) Uani 1 1 d . A .
H9 H 0.5922 0.8488 0.3467 0.074 Uiso 1 1 calc R . .
C10 C 0.4849(5) 0.7785(7) 0.3877(3) 0.141(3) Uani 1 1 d DU . .
H10A H 0.4568 0.8349 0.3818 0.169 Uiso 0.411(8) 1 calc PR A 1
H10B H 0.4859 0.8431 0.3908 0.169 Uiso 0.589(8) 1 calc PR A 2
C13 C 0.4644(6) 0.7571(7) 0.4895(3) 0.159(3) Uani 1 1 d DU . .
H13A H 0.5008 0.7074 0.4927 0.191 Uiso 0.411(8) 1 calc PR A 1
H13B H 0.4456 0.7686 0.5202 0.191 Uiso 0.411(8) 1 calc PR A 1
H13C H 0.4544 0.7077 0.5099 0.191 Uiso 0.589(8) 1 calc PR A 2
H13D H 0.4648 0.8097 0.5094 0.191 Uiso 0.589(8) 1 calc PR A 2
C11 C 0.5436(11) 0.8142(18) 0.4271(6) 0.141(4) Uani 0.411(8) 1 d PDU A 1
H11A H 0.5694 0.8660 0.4158 0.169 Uiso 0.411(8) 1 calc PR A 1
H11B H 0.5840 0.7700 0.4365 0.169 Uiso 0.411(8) 1 calc PR A 1
C12 C 0.5024(13) 0.8391(12) 0.4703(6) 0.146(4) Uani 0.411(8) 1 d PDU A 1
H12A H 0.4619 0.8833 0.4610 0.176 Uiso 0.411(8) 1 calc PR A 1
H12B H 0.5406 0.8642 0.4953 0.176 Uiso 0.411(8) 1 calc PR A 1
C14 C 0.3962(10) 0.742(3) 0.4499(6) 0.143(4) Uani 0.411(8) 1 d PDU A 1
H14A H 0.3603 0.7918 0.4502 0.171 Uiso 0.411(8) 1 calc PR A 1
H14B H 0.3676 0.6900 0.4585 0.171 Uiso 0.411(8) 1 calc PR A 1
C15 C 0.4138(13) 0.730(2) 0.3986(6) 0.135(4) Uani 0.411(8) 1 d PDU A 1
H15A H 0.4213 0.6670 0.3929 0.162 Uiso 0.411(8) 1 calc PR A 1
H15B H 0.3682 0.7492 0.3768 0.162 Uiso 0.411(8) 1 calc PR A 1
C11B C 0.5530(7) 0.7516(12) 0.4256(4) 0.135(4) Uani 0.589(8) 1 d PDU A 2
H11C H 0.5702 0.6938 0.4160 0.162 Uiso 0.589(8) 1 calc PR A 2
H11D H 0.5961 0.7921 0.4220 0.162 Uiso 0.589(8) 1 calc PR A 2
C12B C 0.5482(7) 0.7457(12) 0.4784(4) 0.141(4) Uani 0.589(8) 1 d PDU A 2
H12C H 0.5816 0.7911 0.4949 0.169 Uiso 0.589(8) 1 calc PR A 2
H12D H 0.5682 0.6886 0.4902 0.169 Uiso 0.589(8) 1 calc PR A 2
C14B C 0.3959(7) 0.7645(19) 0.4547(5) 0.143(4) Uani 0.589(8) 1 d PDU A 2
H14C H 0.3705 0.8210 0.4588 0.172 Uiso 0.589(8) 1 calc PR A 2
H14D H 0.3586 0.7183 0.4605 0.172 Uiso 0.589(8) 1 calc PR A 2
C15B C 0.4132(8) 0.7575(15) 0.4052(5) 0.135(4) Uani 0.589(8) 1 d PDU A 2
H15C H 0.4022 0.6964 0.3960 0.162 Uiso 0.589(8) 1 calc PR A 2
H15D H 0.3729 0.7927 0.3863 0.162 Uiso 0.589(8) 1 calc PR A 2
C16 C 0.4553(3) 0.5261(4) 0.1935(2) 0.0545(16) Uani 1 1 d . . .
C17 C 0.4770(4) 0.4470(4) 0.2175(2) 0.0681(18) Uani 1 1 d . A .
H17 H 0.4923 0.4463 0.2505 0.082 Uiso 1 1 calc R . .
C18 C 0.4753(4) 0.3706(4) 0.1912(3) 0.078(2) Uani 1 1 d . . .
H18 H 0.4891 0.3178 0.2070 0.093 Uiso 1 1 calc R A .
C19 C 0.4537(4) 0.3687(5) 0.1418(3) 0.082(2) Uani 1 1 d . A .
H19 H 0.4532 0.3155 0.1252 0.098 Uiso 1 1 calc R . .
C20 C 0.4332(4) 0.4458(4) 0.1177(2) 0.0685(19) Uani 1 1 d . . .
H20 H 0.4192 0.4450 0.0845 0.082 Uiso 1 1 calc R A .
C21 C 0.4333(3) 0.5263(4) 0.1430(2) 0.0538(16) Uani 1 1 d . A .
C22 C 0.4123(3) 0.6150(4) 0.1304(2) 0.0506(15) Uani 1 1 d . . .
C23 C 0.4235(3) 0.6595(4) 0.1729(2) 0.0526(15) Uani 1 1 d . A .
H23 H 0.4133 0.7197 0.1750 0.063 Uiso 1 1 calc R . .
C24 C 0.3760(3) 0.6507(4) 0.08257(19) 0.0569(16) Uani 1 1 d . A .
H24 H 0.3812 0.6046 0.0586 0.068 Uiso 1 1 calc R . .
C25 C 0.3891(4) 0.7671(4) 0.0229(2) 0.0709(19) Uani 1 1 d D A .
H25 H 0.3357 0.7894 0.0257 0.085 Uiso 1 1 calc R . .
C26 C 0.3838(5) 0.7039(4) -0.0183(2) 0.100(3) Uani 1 1 d D . .
H26A H 0.3487 0.6556 -0.0122 0.120 Uiso 1 1 calc R A .
H26B H 0.4359 0.6791 -0.0203 0.120 Uiso 1 1 calc R . .
C27 C 0.3527(6) 0.7475(5) -0.0669(3) 0.130(3) Uani 1 1 d D A .
H27A H 0.3507 0.7038 -0.0923 0.157 Uiso 1 1 calc R . .
H27B H 0.2993 0.7695 -0.0658 0.157 Uiso 1 1 calc R . .
C28 C 0.4047(5) 0.8207(6) -0.0771(2) 0.112(3) Uani 1 1 d D . .
H28A H 0.3838 0.8487 -0.1072 0.134 Uiso 1 1 calc R A .
H28B H 0.4571 0.7980 -0.0804 0.134 Uiso 1 1 calc R . .
C29 C 0.4105(5) 0.8878(4) -0.0374(3) 0.112(3) Uani 1 1 d D A .
H29A H 0.3588 0.9139 -0.0358 0.134 Uiso 1 1 calc R . .
H29B H 0.4466 0.9346 -0.0440 0.134 Uiso 1 1 calc R . .
C30 C 0.4403(4) 0.8444(4) 0.0110(2) 0.083(2) Uani 1 1 d D . .
H30A H 0.4942 0.8238 0.0103 0.100 Uiso 1 1 calc R A .
H30B H 0.4414 0.8884 0.0362 0.100 Uiso 1 1 calc R . .
C31 C 0.6218(3) 0.8565(4) 0.0798(2) 0.0686(18) Uani 1 1 d . . .
H31A H 0.5903 0.9040 0.0639 0.082 Uiso 1 1 calc R A .
H31B H 0.6529 0.8839 0.1072 0.082 Uiso 1 1 calc R . .
C32 C 0.6496(5) 0.7891(6) -0.0209(2) 0.128(3) Uani 1 1 d . . .
H32A H 0.6110 0.8306 -0.0354 0.192 Uiso 1 1 calc R A .
H32B H 0.6240 0.7337 -0.0162 0.192 Uiso 1 1 calc R . .
H32C H 0.6898 0.7804 -0.0416 0.192 Uiso 1 1 calc R . .
C33 C 0.7701(4) 0.7515(5) 0.0649(3) 0.110(3) Uani 1 1 d . . .
H33A H 0.8071 0.7801 0.0887 0.165 Uiso 1 1 calc R A .
H33B H 0.7980 0.7275 0.0401 0.165 Uiso 1 1 calc R . .
H33C H 0.7437 0.7046 0.0796 0.165 Uiso 1 1 calc R . .
C34 C 0.7536(5) 0.9318(5) 0.0220(3) 0.148(4) Uani 1 1 d . . .
H34A H 0.7179 0.9751 0.0065 0.221 Uiso 1 1 calc R A .
H34B H 0.7907 0.9141 0.0007 0.221 Uiso 1 1 calc R . .
H34C H 0.7819 0.9569 0.0507 0.221 Uiso 1 1 calc R . .
C35 C 0.5032(3) 0.9317(4) 0.3173(2) 0.0709(19) Uani 1 1 d . . .
H35A H 0.4684 0.9352 0.3421 0.085 Uiso 1 1 calc R A .
H35B H 0.4697 0.9319 0.2867 0.085 Uiso 1 1 calc R . .
C36 C 0.6091(5) 1.0477(6) 0.3842(3) 0.173(4) Uani 1 1 d . . .
H36A H 0.5688 1.0421 0.4051 0.260 Uiso 1 1 calc R A .
H36B H 0.6331 1.1052 0.3882 0.260 Uiso 1 1 calc R . .
H36C H 0.6488 1.0031 0.3920 0.260 Uiso 1 1 calc R . .
C37 C 0.6422(4) 1.0329(4) 0.2805(3) 0.129(3) Uani 1 1 d . . .
H37A H 0.6788 0.9857 0.2897 0.193 Uiso 1 1 calc R A .
H37B H 0.6699 1.0883 0.2830 0.193 Uiso 1 1 calc R . .
H37C H 0.6186 1.0241 0.2479 0.193 Uiso 1 1 calc R . .
C38 C 0.4966(5) 1.1290(5) 0.3023(3) 0.149(4) Uani 1 1 d . . .
H38A H 0.4781 1.1248 0.2686 0.224 Uiso 1 1 calc R A .
H38B H 0.5252 1.1834 0.3086 0.224 Uiso 1 1 calc R . .
H38C H 0.4522 1.1277 0.3203 0.224 Uiso 1 1 calc R . .
C39 C 0.4048(3) 0.5392(3) 0.3290(2) 0.078(2) Uani 1 1 d D A .
H39A H 0.3642 0.5706 0.3437 0.093 Uiso 1 1 calc R . .
H39B H 0.3763 0.5096 0.3014 0.093 Uiso 1 1 calc R . .
C40 C 0.4980(10) 0.4894(9) 0.4250(4) 0.123(7) Uani 0.411(8) 1 d PDU A 1
H40A H 0.4698 0.4911 0.4526 0.185 Uiso 0.411(8) 1 calc PR A 1
H40B H 0.5169 0.5477 0.4188 0.185 Uiso 0.411(8) 1 calc PR A 1
H40C H 0.5423 0.4498 0.4311 0.185 Uiso 0.411(8) 1 calc PR A 1
C41 C 0.3389(6) 0.4032(10) 0.3947(6) 0.141(8) Uani 0.411(8) 1 d PDU A 1
H41A H 0.2975 0.3928 0.3687 0.211 Uiso 0.411(8) 1 calc PR A 1
H41B H 0.3208 0.4450 0.4167 0.211 Uiso 0.411(8) 1 calc PR A 1
H41C H 0.3526 0.3486 0.4111 0.211 Uiso 0.411(8) 1 calc PR A 1
C42 C 0.4813(10) 0.3566(8) 0.3432(5) 0.122(8) Uani 0.411(8) 1 d PDU A 1
H42A H 0.5052 0.3184 0.3683 0.183 Uiso 0.411(8) 1 calc PR A 1
H42B H 0.5217 0.3806 0.3260 0.183 Uiso 0.411(8) 1 calc PR A 1
H42C H 0.4441 0.3235 0.3216 0.183 Uiso 0.411(8) 1 calc PR A 1
C40B C 0.4545(9) 0.4880(7) 0.4337(3) 0.144(6) Uani 0.589(8) 1 d PDU A 2
H40D H 0.4095 0.4807 0.4509 0.215 Uiso 0.589(8) 1 calc PR A 2
H40E H 0.4690 0.5494 0.4337 0.215 Uiso 0.589(8) 1 calc PR A 2
H40F H 0.4982 0.4540 0.4491 0.215 Uiso 0.589(8) 1 calc PR A 2
C41B C 0.3434(6) 0.3682(7) 0.3691(5) 0.180(7) Uani 0.589(8) 1 d PDU A 2
H41D H 0.3215 0.3571 0.3364 0.270 Uiso 0.589(8) 1 calc PR A 2
H41E H 0.3032 0.3926 0.3863 0.270 Uiso 0.589(8) 1 calc PR A 2
H41F H 0.3624 0.3136 0.3839 0.270 Uiso 0.589(8) 1 calc PR A 2
C42B C 0.5159(6) 0.3829(7) 0.3538(4) 0.109(5) Uani 0.589(8) 1 d PDU A 2
H42D H 0.5047 0.3624 0.3213 0.164 Uiso 0.589(8) 1 calc PR A 2
H42E H 0.5251 0.3331 0.3750 0.164 Uiso 0.589(8) 1 calc PR A 2
H42F H 0.5623 0.4198 0.3568 0.164 Uiso 0.589(8) 1 calc PR A 2
C43 C 0.2858(4) 0.6660(4) 0.0838(2) 0.081(2) Uani 1 1 d . . .
H43A H 0.2663 0.7004 0.0556 0.097 Uiso 1 1 calc R A .
H43B H 0.2803 0.7027 0.1116 0.097 Uiso 1 1 calc R . .
C44 C 0.1160(5) 0.6148(7) 0.0831(4) 0.181(4) Uani 1 1 d U . .
H44A H 0.1132 0.6706 0.0666 0.272 Uiso 1 1 calc R A .
H44B H 0.1027 0.6231 0.1151 0.272 Uiso 1 1 calc R . .
H44C H 0.0791 0.5741 0.0661 0.272 Uiso 1 1 calc R . .
C45 C 0.2259(6) 0.4983(7) 0.0344(3) 0.181(4) Uani 1 1 d U . .
H45A H 0.2723 0.4618 0.0408 0.272 Uiso 1 1 calc R A .
H45B H 0.2301 0.5342 0.0066 0.272 Uiso 1 1 calc R . .
H45C H 0.1796 0.4616 0.0287 0.272 Uiso 1 1 calc R . .
C46 C 0.2315(4) 0.5029(5) 0.1415(3) 0.116(3) Uani 1 1 d U . .
H46A H 0.1985 0.4512 0.1373 0.174 Uiso 1 1 calc R A .
H46B H 0.2171 0.5374 0.1677 0.174 Uiso 1 1 calc R . .
H46C H 0.2861 0.4852 0.1482 0.174 Uiso 1 1 calc R . .
C47 C 0.4987(5) 0.9792(4) 0.1515(3) 0.100(3) Uani 1 1 d . . .
H47A H 0.5360 0.9984 0.1302 0.119 Uiso 1 1 calc R . .
H47B H 0.5276 0.9688 0.1831 0.119 Uiso 1 1 calc R . .
C48 C 0.4383(7) 1.0463(7) 0.1542(5) 0.180(5) Uani 1 1 d . . .
H48A H 0.4413 1.0693 0.1867 0.216 Uiso 1 1 calc R . .
H48B H 0.4459 1.0949 0.1327 0.216 Uiso 1 1 calc R . .
C49 C 0.3634(7) 1.0058(6) 0.1406(5) 0.184(5) Uani 1 1 d . . .
H49A H 0.3357 1.0360 0.1130 0.220 Uiso 1 1 calc R . .
H49B H 0.3313 1.0099 0.1668 0.220 Uiso 1 1 calc R . .
C50 C 0.3750(4) 0.9142(5) 0.1290(3) 0.096(2) Uani 1 1 d . . .
H50A H 0.3510 0.8760 0.1509 0.115 Uiso 1 1 calc R . .
H50B H 0.3510 0.9016 0.0965 0.115 Uiso 1 1 calc R . .
C51 C 0.5872(5) 0.5940(5) 0.0631(3) 0.100(3) Uani 1 1 d . . .
H51A H 0.6047 0.6293 0.0375 0.120 Uiso 1 1 calc R . .
H51B H 0.5321 0.5777 0.0541 0.120 Uiso 1 1 calc R . .
C52 C 0.6371(7) 0.5151(6) 0.0725(4) 0.157(5) Uani 1 1 d . . .
H52A H 0.6117 0.4644 0.0558 0.188 Uiso 1 1 calc R . .
H52B H 0.6881 0.5243 0.0612 0.188 Uiso 1 1 calc R . .
C53 C 0.6476(5) 0.4997(6) 0.1234(4) 0.138(4) Uani 1 1 d . . .
H53A H 0.7004 0.4772 0.1340 0.165 Uiso 1 1 calc R . .
H53B H 0.6089 0.4574 0.1322 0.165 Uiso 1 1 calc R . .
C54 C 0.6362(4) 0.5857(5) 0.1446(3) 0.093(2) Uani 1 1 d . . .
H54A H 0.6040 0.5798 0.1706 0.111 Uiso 1 1 calc R . .
H54B H 0.6869 0.6109 0.1573 0.111 Uiso 1 1 calc R . .
O4 O 0.3439(2) 0.7203(3) 0.26759(15) 0.0692(12) Uani 1 1 d D A .
C55 C 0.3109(14) 0.8036(10) 0.279(2) 0.105(4) Uani 0.411(8) 1 d PDU A 1
H55A H 0.3012 0.8408 0.2506 0.125 Uiso 0.411(8) 1 calc PR A 1
H55B H 0.3457 0.8346 0.3034 0.125 Uiso 0.411(8) 1 calc PR A 1
C56 C 0.2359(12) 0.7783(14) 0.2967(9) 0.112(4) Uani 0.411(8) 1 d PDU A 1
H56A H 0.2426 0.7763 0.3315 0.134 Uiso 0.411(8) 1 calc PR A 1
H56B H 0.1943 0.8202 0.2859 0.134 Uiso 0.411(8) 1 calc PR A 1
C57 C 0.2163(12) 0.6902(13) 0.2765(9) 0.112(4) Uani 0.411(8) 1 d PDU A 1
H57A H 0.1633 0.6893 0.2591 0.135 Uiso 0.411(8) 1 calc PR A 1
H57B H 0.2197 0.6458 0.3017 0.135 Uiso 0.411(8) 1 calc PR A 1
C58 C 0.2765(10) 0.674(3) 0.2439(14) 0.110(4) Uani 0.411(8) 1 d PDU A 1
H58A H 0.2873 0.6117 0.2410 0.132 Uiso 0.411(8) 1 calc PR A 1
H58B H 0.2600 0.6987 0.2122 0.132 Uiso 0.411(8) 1 calc PR A 1
C55B C 0.3184(9) 0.8080(8) 0.2769(14) 0.100(3) Uani 0.589(8) 1 d PDU A 2
H55C H 0.3432 0.8499 0.2573 0.120 Uiso 0.589(8) 1 calc PR A 2
H55D H 0.3342 0.8228 0.3104 0.120 Uiso 0.589(8) 1 calc PR A 2
C56B C 0.2314(8) 0.8137(9) 0.2659(7) 0.121(4) Uani 0.589(8) 1 d PDU A 2
H56C H 0.2075 0.8296 0.2943 0.145 Uiso 0.589(8) 1 calc PR A 2
H56D H 0.2165 0.8575 0.2411 0.145 Uiso 0.589(8) 1 calc PR A 2
C57B C 0.2061(9) 0.7248(10) 0.2490(7) 0.128(4) Uani 0.589(8) 1 d PDU A 2
H57C H 0.1755 0.7286 0.2175 0.154 Uiso 0.589(8) 1 calc PR A 2
H57D H 0.1728 0.6986 0.2709 0.154 Uiso 0.589(8) 1 calc PR A 2
C58B C 0.2772(7) 0.6695(17) 0.2468(10) 0.108(4) Uani 0.589(8) 1 d PDU A 2
H58C H 0.2732 0.6150 0.2646 0.130 Uiso 0.589(8) 1 calc PR A 2
H58D H 0.2826 0.6548 0.2137 0.130 Uiso 0.589(8) 1 calc PR A 2
O3 O 0.595(3) 0.587(3) 0.3070(9) 0.083(4) Uani 0.411(8) 1 d PDU A 1
C59 C 0.6361(13) 0.5739(15) 0.3555(10) 0.092(4) Uani 0.411(8) 1 d PDU A 1
H59A H 0.6021 0.5455 0.3762 0.111 Uiso 0.411(8) 1 calc PR A 1
H59B H 0.6547 0.6298 0.3697 0.111 Uiso 0.411(8) 1 calc PR A 1
C60 C 0.7033(12) 0.5160(14) 0.3472(6) 0.096(4) Uani 0.411(8) 1 d PDU A 1
H60A H 0.6877 0.4543 0.3441 0.116 Uiso 0.411(8) 1 calc PR A 1
H60B H 0.7478 0.5222 0.3723 0.116 Uiso 0.411(8) 1 calc PR A 1
C61 C 0.7206(14) 0.5542(15) 0.3006(6) 0.097(4) Uani 0.411(8) 1 d PDU A 1
H61A H 0.7484 0.6100 0.3062 0.117 Uiso 0.411(8) 1 calc PR A 1
H61B H 0.7541 0.5141 0.2851 0.117 Uiso 0.411(8) 1 calc PR A 1
C62 C 0.6443(16) 0.568(3) 0.2693(12) 0.088(4) Uani 0.411(8) 1 d PDU A 1
H62A H 0.6467 0.6181 0.2478 0.106 Uiso 0.411(8) 1 calc PR A 1
H62B H 0.6272 0.5157 0.2510 0.106 Uiso 0.411(8) 1 calc PR A 1
O3B O 0.5939(17) 0.5953(19) 0.3048(6) 0.077(3) Uani 0.589(8) 1 d PDU A 2
C59B C 0.6405(9) 0.6132(10) 0.3512(7) 0.092(4) Uani 0.589(8) 1 d PDU A 2
H59C H 0.6147 0.5884 0.3771 0.111 Uiso 0.589(8) 1 calc PR A 2
H59D H 0.6466 0.6764 0.3563 0.111 Uiso 0.589(8) 1 calc PR A 2
C60B C 0.7188(8) 0.5709(10) 0.3496(5) 0.105(4) Uani 0.589(8) 1 d PDU A 2
H60C H 0.7330 0.5366 0.3786 0.126 Uiso 0.589(8) 1 calc PR A 2
H60D H 0.7589 0.6163 0.3482 0.126 Uiso 0.589(8) 1 calc PR A 2
C61B C 0.7168(10) 0.5124(10) 0.3070(5) 0.105(4) Uani 0.589(8) 1 d PDU A 2
H61C H 0.7655 0.5157 0.2924 0.126 Uiso 0.589(8) 1 calc PR A 2
H61D H 0.7062 0.4513 0.3147 0.126 Uiso 0.589(8) 1 calc PR A 2
C62B C 0.6490(12) 0.5530(18) 0.2761(9) 0.093(4) Uani 0.589(8) 1 d PDU A 2
H62C H 0.6689 0.5967 0.2552 0.111 Uiso 0.589(8) 1 calc PR A 2
H62D H 0.6213 0.5077 0.2560 0.111 Uiso 0.589(8) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N4 2.162(5) . ?
Yb1 O2 2.301(4) . ?
Yb1 N1 2.338(5) . ?
Yb1 O1 2.358(4) . ?
Yb1 C31 2.372(5) . ?
Yb1 C23 3.051(5) . ?
Yb1 C22 3.125(6) . ?
Yb1 C24 3.185(6) . ?
Yb2 N2 2.148(5) . ?
Yb2 O3B 2.28(3) . ?
Yb2 N3 2.343(5) . ?
Yb2 O3 2.36(4) . ?
Yb2 O4 2.375(4) . ?
Yb2 C39 2.387(5) . ?
Yb2 C7 3.064(5) . ?
Yb2 C8 3.087(5) . ?
Yb2 C9 3.147(6) . ?
Si1 C33 1.850(7) . ?
Si1 C31 1.853(6) . ?
Si1 C32 1.869(7) . ?
Si1 C34 1.875(7) . ?
Si2 C45 1.823(9) . ?
Si2 C46 1.841(7) . ?
Si2 C44 1.857(9) . ?
Si2 C43 1.865(6) . ?
Si3 C35 1.848(6) . ?
Si3 C37 1.853(7) . ?
Si3 C36 1.864(9) . ?
Si3 C38 1.868(7) . ?
Si4 C39 1.800(5) . ?
Si4 C42 1.871(7) . ?
Si4 C40B 1.876(7) . ?
Si4 C41 1.879(7) . ?
Si4 C41B 1.889(7) . ?
Si4 C42B 1.895(7) . ?
Si4 C40 1.918(7) . ?
O1 C47 1.436(7) . ?
O1 C50 1.440(7) . ?
O2 C54 1.435(7) . ?
O2 C51 1.436(7) . ?
N1 C8 1.380(6) . ?
N1 C1 1.389(6) . ?
N2 C10 1.420(8) . ?
N2 C9 1.479(7) . ?
N3 C23 1.369(6) . ?
N3 C16 1.376(6) . ?
N4 C25 1.475(7) . ?
N4 C24 1.481(6) . ?
C1 C2 1.409(7) . ?
C1 C6 1.413(7) . ?
C2 C3 1.369(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.392(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.420(7) . ?
C7 C8 1.365(7) . ?
C7 C9 1.502(7) . ?
C8 H8 0.9300 . ?
C9 C35 1.544(7) . ?
C9 H9 0.9800 . ?
C10 C15B 1.407(11) . ?
C10 C15 1.482(12) . ?
C10 C11 1.495(12) . ?
C10 C11B 1.526(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C13 C14B 1.428(11) . ?
C13 C12B 1.505(10) . ?
C13 C14 1.518(13) . ?
C13 C12 1.525(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C11 C12 1.522(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.518(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11B C12B 1.495(11) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C14B C15B 1.458(11) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16 C17 1.398(7) . ?
C16 C21 1.419(7) . ?
C17 C18 1.368(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.408(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.421(7) . ?
C22 C23 1.361(7) . ?
C22 C24 1.504(7) . ?
C23 H23 0.9300 . ?
C24 C43 1.555(7) . ?
C24 H24 0.9800 . ?
C25 C26 1.492(8) . ?
C25 C30 1.518(8) . ?
C25 H25 0.9800 . ?
C26 C27 1.546(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.467(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.500(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.535(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
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 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
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 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.452(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.421(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.441(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.468(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.436(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.451(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O4 C55B 1.429(7) . ?
O4 C55 1.430(8) . ?
O4 C58 1.430(8) . ?
O4 C58B 1.432(7) . ?
C55 C56 1.476(12) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.467(11) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.475(12) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C55B C56B 1.474(12) . ?
C55B H55C 0.9700 . ?
C55B H55D 0.9700 . ?
C56B C57B 1.470(10) . ?
C56B H56C 0.9700 . ?
C56B H56D 0.9700 . ?
C57B C58B 1.477(12) . ?
C57B H57C 0.9700 . ?
C57B H57D 0.9700 . ?
C58B H58C 0.9700 . ?
C58B H58D 0.9700 . ?
O3 C62 1.458(9) . ?
O3 C59 1.462(9) . ?
C59 C60 1.480(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.492(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.486(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
O3B C62B 1.458(8) . ?
O3B C59B 1.462(8) . ?
C59B C60B 1.481(8) . ?
C59B H59C 0.9700 . ?
C59B H59D 0.9700 . ?
C60B C61B 1.485(8) . ?
C60B H60C 0.9700 . ?
C60B H60D 0.9700 . ?
C61B C62B 1.484(8) . ?
C61B H61C 0.9700 . ?
C61B H61D 0.9700 . ?
C62B H62C 0.9700 . ?
C62B H62D 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
N4 Yb1 O2 95.36(16) . . ?
N4 Yb1 N1 141.35(16) . . ?
O2 Yb1 N1 92.74(16) . . ?
N4 Yb1 O1 89.01(16) . . ?
O2 Yb1 O1 172.39(15) . . ?
N1 Yb1 O1 80.00(15) . . ?
N4 Yb1 C31 117.97(19) . . ?
O2 Yb1 C31 92.51(17) . . ?
N1 Yb1 C31 99.28(19) . . ?
O1 Yb1 C31 90.91(17) . . ?
N4 Yb1 C23 70.10(16) . . ?
O2 Yb1 C23 85.39(15) . . ?
N1 Yb1 C23 73.00(16) . . ?
O1 Yb1 C23 90.27(15) . . ?
C31 Yb1 C23 171.85(19) . . ?
N4 Yb1 C22 51.12(15) . . ?
O2 Yb1 C22 73.32(15) . . ?
N1 Yb1 C22 96.06(15) . . ?
O1 Yb1 C22 104.99(15) . . ?
C31 Yb1 C22 159.59(18) . . ?
C23 Yb1 C22 25.43(13) . . ?
N4 Yb1 C24 23.57(14) . . ?
O2 Yb1 C24 84.20(15) . . ?
N1 Yb1 C24 121.49(15) . . ?
O1 Yb1 C24 97.60(15) . . ?
C31 Yb1 C24 139.18(18) . . ?
C23 Yb1 C24 48.50(14) . . ?
C22 Yb1 C24 27.56(13) . . ?
N2 Yb2 O3B 95.2(7) . . ?
N2 Yb2 N3 144.47(17) . . ?
O3B Yb2 N3 92.1(5) . . ?
N2 Yb2 O3 96.6(9) . . ?
O3B Yb2 O3 3.1(19) . . ?
N3 Yb2 O3 92.5(7) . . ?
N2 Yb2 O4 89.30(16) . . ?
O3B Yb2 O4 171.5(5) . . ?
N3 Yb2 O4 80.05(15) . . ?
O3 Yb2 O4 172.6(7) . . ?
N2 Yb2 C39 113.74(18) . . ?
O3B Yb2 C39 96.0(8) . . ?
N3 Yb2 C39 99.91(18) . . ?
O3 Yb2 C39 92.9(11) . . ?
O4 Yb2 C39 88.70(16) . . ?
N2 Yb2 C7 52.00(16) . . ?
O3B Yb2 C7 77.8(8) . . ?
N3 Yb2 C7 96.24(16) . . ?
O3 Yb2 C7 80.8(12) . . ?
O4 Yb2 C7 99.55(15) . . ?
C39 Yb2 C7 162.94(18) . . ?
N2 Yb2 C8 72.05(16) . . ?
O3B Yb2 C8 90.1(7) . . ?
N3 Yb2 C8 73.24(16) . . ?
O3 Yb2 C8 93.1(11) . . ?
O4 Yb2 C8 84.48(14) . . ?
C39 Yb2 C8 171.05(18) . . ?
C7 Yb2 C8 25.64(13) . . ?
N2 Yb2 C9 24.23(14) . . ?
O3B Yb2 C9 88.9(7) . . ?
N3 Yb2 C9 121.81(16) . . ?
O3 Yb2 C9 91.3(11) . . ?
O4 Yb2 C9 92.35(15) . . ?
C39 Yb2 C9 137.82(17) . . ?
C7 Yb2 C9 27.95(13) . . ?
C8 Yb2 C9 48.58(15) . . ?
C33 Si1 C31 111.0(3) . . ?
C33 Si1 C32 108.1(4) . . ?
C31 Si1 C32 112.5(3) . . ?
C33 Si1 C34 106.1(4) . . ?
C31 Si1 C34 114.7(3) . . ?
C32 Si1 C34 104.0(4) . . ?
C45 Si2 C46 109.5(4) . . ?
C45 Si2 C44 110.1(5) . . ?
C46 Si2 C44 104.8(4) . . ?
C45 Si2 C43 109.1(4) . . ?
C46 Si2 C43 116.4(3) . . ?
C44 Si2 C43 106.7(4) . . ?
C35 Si3 C37 113.7(3) . . ?
C35 Si3 C36 107.7(4) . . ?
C37 Si3 C36 109.8(4) . . ?
C35 Si3 C38 108.3(3) . . ?
C37 Si3 C38 107.4(4) . . ?
C36 Si3 C38 109.9(4) . . ?
C39 Si4 C42 112.7(4) . . ?
C39 Si4 C40B 112.2(4) . . ?
C42 Si4 C40B 123.4(7) . . ?
C39 Si4 C41 112.8(4) . . ?
C42 Si4 C41 109.0(4) . . ?
C40B Si4 C41 82.7(7) . . ?
C39 Si4 C41B 111.7(4) . . ?
C42 Si4 C41B 85.2(7) . . ?
C40B Si4 C41B 107.9(4) . . ?
C41 Si4 C41B 27.8(7) . . ?
C39 Si4 C42B 111.2(3) . . ?
C42 Si4 C42B 22.7(7) . . ?
C40B Si4 C42B 107.4(4) . . ?
C41 Si4 C42B 126.3(6) . . ?
C41B Si4 C42B 106.1(4) . . ?
C39 Si4 C40 109.8(4) . . ?
C42 Si4 C40 106.5(4) . . ?
C40B Si4 C40 24.6(7) . . ?
C41 Si4 C40 105.7(4) . . ?
C41B Si4 C40 127.8(6) . . ?
C42B Si4 C40 86.5(7) . . ?
C47 O1 C50 108.5(5) . . ?
C47 O1 Yb1 123.4(4) . . ?
C50 O1 Yb1 128.1(4) . . ?
C54 O2 C51 108.9(5) . . ?
C54 O2 Yb1 129.3(4) . . ?
C51 O2 Yb1 119.9(4) . . ?
C8 N1 C1 103.5(5) . . ?
C8 N1 Yb1 125.1(4) . . ?
C1 N1 Yb1 131.3(4) . . ?
C10 N2 C9 112.1(6) . . ?
C10 N2 Yb2 128.4(5) . . ?
C9 N2 Yb2 119.2(3) . . ?
C23 N3 C16 103.0(5) . . ?
C23 N3 Yb2 127.1(4) . . ?
C16 N3 Yb2 129.6(4) . . ?
C25 N4 C24 112.5(5) . . ?
C25 N4 Yb1 126.8(4) . . ?
C24 N4 Yb1 120.7(3) . . ?
N1 C1 C2 128.3(6) . . ?
N1 C1 C6 110.8(5) . . ?
C2 C1 C6 120.9(6) . . ?
C3 C2 C1 117.1(6) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.5 . . ?
C2 C3 C4 123.1(6) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C7 134.0(6) . . ?
C1 C6 C7 106.3(5) . . ?
C8 C7 C6 105.2(5) . . ?
C8 C7 C9 126.8(5) . . ?
C6 C7 C9 127.7(5) . . ?
C8 C7 Yb2 78.1(3) . . ?
C6 C7 Yb2 120.4(3) . . ?
C9 C7 Yb2 79.1(3) . . ?
C7 C8 N1 114.2(5) . . ?
C7 C8 Yb2 76.2(3) . . ?
N1 C8 Yb2 121.4(3) . . ?
C7 C8 H8 122.9 . . ?
N1 C8 H8 122.9 . . ?
Yb2 C8 H8 74.9 . . ?
N2 C9 C7 109.1(4) . . ?
N2 C9 C35 115.4(5) . . ?
C7 C9 C35 111.4(5) . . ?
N2 C9 Yb2 36.6(2) . . ?
C7 C9 Yb2 73.0(3) . . ?
C35 C9 Yb2 126.1(4) . . ?
N2 C9 H9 106.8 . . ?
C7 C9 H9 106.8 . . ?
C35 C9 H9 106.8 . . ?
Yb2 C9 H9 123.7 . . ?
C15B C10 N2 124.4(8) . . ?
C15B C10 C15 18.1(18) . . ?
N2 C10 C15 112.3(9) . . ?
C15B C10 C11 110.4(9) . . ?
N2 C10 C11 125.1(9) . . ?
C15 C10 C11 120.8(12) . . ?
C15B C10 C11B 108.0(11) . . ?
N2 C10 C11B 115.8(8) . . ?
C15 C10 C11B 106.8(13) . . ?
C11 C10 C11B 37.1(11) . . ?
C15B C10 H10A 80.2 . . ?
N2 C10 H10A 94.3 . . ?
C15 C10 H10A 94.3 . . ?
C11 C10 H10A 94.3 . . ?
C11B C10 H10A 131.2 . . ?
C15B C10 H10B 101.5 . . ?
N2 C10 H10B 101.5 . . ?
C15 C10 H10B 118.9 . . ?
C11 C10 H10B 64.6 . . ?
C11B C10 H10B 101.5 . . ?
H10A C10 H10B 32.0 . . ?
C14B C13 C12B 125.4(9) . . ?
C14B C13 C14 14(2) . . ?
C12B C13 C14 119.1(10) . . ?
C14B C13 C12 92.3(14) . . ?
C12B C13 C12 64.4(10) . . ?
C14 C13 C12 100.5(16) . . ?
C14B C13 H13A 125.4 . . ?
C12B C13 H13A 47.3 . . ?
C14 C13 H13A 111.7 . . ?
C12 C13 H13A 111.7 . . ?
C14B C13 H13B 105.2 . . ?
C12B C13 H13B 129.0 . . ?
C14 C13 H13B 111.7 . . ?
C12 C13 H13B 111.7 . . ?
H13A C13 H13B 109.4 . . ?
C14B C13 H13C 106.0 . . ?
C12B C13 H13C 106.0 . . ?
C14 C13 H13C 98.1 . . ?
C12 C13 H13C 161.4 . . ?
H13A C13 H13C 60.4 . . ?
H13B C13 H13C 60.7 . . ?
C14B C13 H13D 106.0 . . ?
C12B C13 H13D 106.0 . . ?
C14 C13 H13D 119.6 . . ?
C12 C13 H13D 64.3 . . ?
H13A C13 H13D 128.6 . . ?
H13B C13 H13D 47.4 . . ?
H13C C13 H13D 106.3 . . ?
C10 C11 C12 110.3(13) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 109.8(14) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13 C14 C15 119.3(14) . . ?
C13 C14 H14A 107.5 . . ?
C15 C14 H14A 107.5 . . ?
C13 C14 H14B 107.5 . . ?
C15 C14 H14B 107.5 . . ?
H14A C14 H14B 107.0 . . ?
C10 C15 C14 113.4(13) . . ?
C10 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C10 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C12B C11B C10 125.2(10) . . ?
C12B C11B H11C 106.0 . . ?
C10 C11B H11C 106.0 . . ?
C12B C11B H11D 106.0 . . ?
C10 C11B H11D 106.0 . . ?
H11C C11B H11D 106.3 . . ?
C11B C12B C13 111.6(10) . . ?
C11B C12B H12C 109.3 . . ?
C13 C12B H12C 109.3 . . ?
C11B C12B H12D 109.3 . . ?
C13 C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C13 C14B C15B 113.6(11) . . ?
C13 C14B H14C 108.8 . . ?
C15B C14B H14C 108.8 . . ?
C13 C14B H14D 108.8 . . ?
C15B C14B H14D 108.8 . . ?
H14C C14B H14D 107.7 . . ?
C10 C15B C14B 127.2(11) . . ?
C10 C15B H15C 105.5 . . ?
C14B C15B H15C 105.5 . . ?
C10 C15B H15D 105.5 . . ?
C14B C15B H15D 105.5 . . ?
H15C C15B H15D 106.1 . . ?
N3 C16 C17 128.7(6) . . ?
N3 C16 C21 111.1(5) . . ?
C17 C16 C21 120.2(6) . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 122.7(7) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 119.0(6) . . ?
C20 C21 C22 134.8(6) . . ?
C16 C21 C22 106.1(5) . . ?
C23 C22 C21 104.2(5) . . ?
C23 C22 C24 126.9(5) . . ?
C21 C22 C24 128.5(5) . . ?
C23 C22 Yb1 74.3(3) . . ?
C21 C22 Yb1 127.1(4) . . ?
C24 C22 Yb1 78.4(3) . . ?
C22 C23 N3 115.6(5) . . ?
C22 C23 Yb1 80.3(3) . . ?
N3 C23 Yb1 125.0(4) . . ?
C22 C23 H23 122.2 . . ?
N3 C23 H23 122.2 . . ?
Yb1 C23 H23 67.7 . . ?
N4 C24 C22 109.7(5) . . ?
N4 C24 C43 116.2(5) . . ?
C22 C24 C43 109.1(5) . . ?
N4 C24 Yb1 35.7(2) . . ?
C22 C24 Yb1 74.0(3) . . ?
C43 C24 Yb1 132.2(4) . . ?
N4 C24 H24 107.2 . . ?
C22 C24 H24 107.2 . . ?
C43 C24 H24 107.2 . . ?
Yb1 C24 H24 117.5 . . ?
N4 C25 C26 114.1(5) . . ?
N4 C25 C30 109.6(5) . . ?
C26 C25 C30 107.7(5) . . ?
N4 C25 H25 108.4 . . ?
C26 C25 H25 108.4 . . ?
C30 C25 H25 108.4 . . ?
C25 C26 C27 112.9(5) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 110.3(6) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 110.4(7) . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 110.6(5) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C25 C30 C29 112.8(5) . . ?
C25 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C25 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
Si1 C31 Yb1 134.8(3) . . ?
Si1 C31 H31A 103.5 . . ?
Yb1 C31 H31A 103.5 . . ?
Si1 C31 H31B 103.5 . . ?
Yb1 C31 H31B 103.5 . . ?
H31A C31 H31B 105.3 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C35 Si3 118.8(4) . . ?
C9 C35 H35A 107.6 . . ?
Si3 C35 H35A 107.6 . . ?
C9 C35 H35B 107.6 . . ?
Si3 C35 H35B 107.6 . . ?
H35A C35 H35B 107.0 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 Yb2 139.4(3) . . ?
Si4 C39 H39A 102.2 . . ?
Yb2 C39 H39A 102.2 . . ?
Si4 C39 H39B 102.2 . . ?
Yb2 C39 H39B 102.2 . . ?
H39A C39 H39B 104.8 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
Si4 C40B H40D 109.5 . . ?
Si4 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
Si4 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
Si4 C41B H41D 109.5 . . ?
Si4 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
Si4 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
Si4 C42B H42D 109.5 . . ?
Si4 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
Si4 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C24 C43 Si2 120.0(5) . . ?
C24 C43 H43A 107.3 . . ?
Si2 C43 H43A 107.3 . . ?
C24 C43 H43B 107.3 . . ?
Si2 C43 H43B 107.3 . . ?
H43A C43 H43B 106.9 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 C48 107.6(7) . . ?
O1 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
O1 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C49 C48 C47 107.5(8) . . ?
C49 C48 H48A 110.2 . . ?
C47 C48 H48A 110.2 . . ?
C49 C48 H48B 110.2 . . ?
C47 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
C48 C49 C50 109.4(8) . . ?
C48 C49 H49A 109.8 . . ?
C50 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O1 C50 C49 106.8(7) . . ?
O1 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
O1 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
O2 C51 C52 104.5(7) . . ?
O2 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
O2 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C53 C52 C51 108.0(8) . . ?
C53 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C52 C53 C54 104.7(8) . . ?
C52 C53 H53A 110.8 . . ?
C54 C53 H53A 110.8 . . ?
C52 C53 H53B 110.8 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
O2 C54 C53 108.0(7) . . ?
O2 C54 H54A 110.1 . . ?
C53 C54 H54A 110.1 . . ?
O2 C54 H54B 110.1 . . ?
C53 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
C55B O4 C55 6.4(18) . . ?
C55B O4 C58 106.9(15) . . ?
C55 O4 C58 102(2) . . ?
C55B O4 C58B 109.2(13) . . ?
C55 O4 C58B 104.4(14) . . ?
C58 O4 C58B 4(3) . . ?
C55B O4 Yb2 127.4(9) . . ?
C55 O4 Yb2 131.1(16) . . ?
C58 O4 Yb2 125.5(16) . . ?
C58B O4 Yb2 122.8(10) . . ?
O4 C55 C56 103.1(14) . . ?
O4 C55 H55A 111.1 . . ?
C56 C55 H55A 111.1 . . ?
O4 C55 H55B 111.1 . . ?
C56 C55 H55B 111.1 . . ?
H55A C55 H55B 109.1 . . ?
C57 C56 C55 105.6(17) . . ?
C57 C56 H56A 110.6 . . ?
C55 C56 H56A 110.6 . . ?
C57 C56 H56B 110.6 . . ?
C55 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
C56 C57 C58 104.1(18) . . ?
C56 C57 H57A 110.9 . . ?
C58 C57 H57A 110.9 . . ?
C56 C57 H57B 110.9 . . ?
C58 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
O4 C58 C57 102.2(15) . . ?
O4 C58 H58A 111.3 . . ?
C57 C58 H58A 111.3 . . ?
O4 C58 H58B 111.3 . . ?
C57 C58 H58B 111.3 . . ?
H58A C58 H58B 109.2 . . ?
O4 C55B C56B 109.6(11) . . ?
O4 C55B H55C 109.8 . . ?
C56B C55B H55C 109.8 . . ?
O4 C55B H55D 109.8 . . ?
C56B C55B H55D 109.8 . . ?
H55C C55B H55D 108.2 . . ?
C57B C56B C55B 105.0(12) . . ?
C57B C56B H56C 110.7 . . ?
C55B C56B H56C 110.7 . . ?
C57B C56B H56D 110.7 . . ?
C55B C56B H56D 110.7 . . ?
H56C C56B H56D 108.8 . . ?
C56B C57B C58B 108.9(12) . . ?
C56B C57B H57C 109.9 . . ?
C58B C57B H57C 109.9 . . ?
C56B C57B H57D 109.9 . . ?
C58B C57B H57D 109.9 . . ?
H57C C57B H57D 108.3 . . ?
O4 C58B C57B 106.8(12) . . ?
O4 C58B H58C 110.4 . . ?
C57B C58B H58C 110.4 . . ?
O4 C58B H58D 110.4 . . ?
C57B C58B H58D 110.4 . . ?
H58C C58B H58D 108.6 . . ?
C62 O3 C59 113(3) . . ?
C62 O3 Yb2 123(2) . . ?
C59 O3 Yb2 122(2) . . ?
O3 C59 C60 103(2) . . ?
O3 C59 H59A 111.2 . . ?
C60 C59 H59A 111.2 . . ?
O3 C59 H59B 111.2 . . ?
C60 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
C59 C60 C61 98.6(17) . . ?
C59 C60 H60A 112.0 . . ?
C61 C60 H60A 112.0 . . ?
C59 C60 H60B 112.0 . . ?
C61 C60 H60B 112.0 . . ?
H60A C60 H60B 109.7 . . ?
C62 C61 C60 109(2) . . ?
C62 C61 H61A 110.0 . . ?
C60 C61 H61A 110.0 . . ?
C62 C61 H61B 110.0 . . ?
C60 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
O3 C62 C61 98(3) . . ?
O3 C62 H62A 112.2 . . ?
C61 C62 H62A 112.2 . . ?
O3 C62 H62B 112.2 . . ?
C61 C62 H62B 112.2 . . ?
H62A C62 H62B 109.8 . . ?
C62B O3B C59B 105(2) . . ?
C62B O3B Yb2 137.6(14) . . ?
C59B O3B Yb2 116.4(14) . . ?
O3B C59B C60B 106.3(17) . . ?
O3B C59B H59C 110.5 . . ?
C60B C59B H59C 110.5 . . ?
O3B C59B H59D 110.5 . . ?
C60B C59B H59D 110.5 . . ?
H59C C59B H59D 108.7 . . ?
C59B C60B C61B 110.6(13) . . ?
C59B C60B H60C 109.5 . . ?
C61B C60B H60C 109.5 . . ?
C59B C60B H60D 109.5 . . ?
C61B C60B H60D 109.5 . . ?
H60C C60B H60D 108.1 . . ?
C62B C61B C60B 99.3(15) . . ?
C62B C61B H61C 111.9 . . ?
C60B C61B H61C 111.9 . . ?
C62B C61B H61D 111.9 . . ?
C60B C61B H61D 111.9 . . ?
H61C C61B H61D 109.6 . . ?
O3B C62B C61B 111(2) . . ?
O3B C62B H62C 109.4 . . ?
C61B C62B H62C 109.4 . . ?
O3B C62B H62D 109.4 . . ?
C61B C62B H62D 109.4 . . ?
H62C C62B H62D 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.740
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.097
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1476269'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;
_audit_creation_date             2015-10-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Er2 N6 O4 Si4'
_chemical_formula_sum            'C60 H106 Er2 N6 O4 Si4'
_chemical_formula_weight         1422.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   30.625(3)
_cell_length_b                   15.0990(16)
_cell_length_c                   33.700(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.6740(10)
_cell_angle_gamma                90
_cell_volume                     14045(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            109633
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.476
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22015
_reflns_number_total             28646
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.198
_refine_diff_density_min         -2.028
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         28646
_refine_ls_number_restraints     467
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+30.2922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(H02Y)=Sof(HG)=Sof(HJ)=Sof(HK)=Sof(C3A)=Sof(H3AB)=Sof(H3AC)=Sof(C0)=
 Sof(H0A)=Sof(H0B)=1-FVAR(1)
 Sof(H02W)=Sof(H02X)=Sof(H02)=Sof(HI)=Sof(C047)=Sof(H04E)=Sof(H04F)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=FVAR(1)
 Sof(H02L)=Sof(H02M)=Sof(H3GA)=Sof(H4GA)=Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(2)
 Sof(H02J)=Sof(H02K)=Sof(H03X)=Sof(H03Y)=Sof(C03X)=Sof(H8AA)=Sof(H0JA)=FVAR(2)
 Sof(HT)=Sof(HU)=Sof(H1IA)=Sof(H2IA)=Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(3)
 Sof(H0CA)=Sof(HS)=Sof(H0EA)=Sof(H0IA)=Sof(C041)=Sof(H04I)=Sof(H04J)=FVAR(3)
 Sof(H0GA)=Sof(H1GA)=Sof(H1JA)=Sof(H2JA)=Sof(C2)=Sof(H2A)=Sof(H2B)=1-FVAR(4)
 Sof(H2DA)=Sof(H9FA)=Sof(H4EA)=Sof(H3JA)=Sof(C045)=Sof(H04P)=Sof(H04Q)=FVAR(4)
4.a Ternary CH refined with riding coordinates:
 C017(H017), C018(H018), C01I(H01P), C01J(H01J), C01U(H01), C01X(H01X),
 C02A(H2BA), C02O(H7BA)
4.b Secondary CH2 refined with riding coordinates:
 C01F(H01B,H01D), C01L(H01T,H01U), C01S(H01Y,H), C01V(H01E,H01F), C01W(H01H,
 H01I), C021(H9AA,HA), C022(H02A,H02B), C023(H02C,H02D), C024(H02E,H02F),
 C026(H0BA,HB), C028(H02J,H02K), C028(H02L,H02M), C02B(H02N,H02O), C02C(H02P,
 H02Q), C02E(H02U,H02V), C02F(H3BA,HE), C02G(H4BA,HF), C02H(H02Y,HG), C02H(H02W,
 H02X), C02J(H02Z,HH), C02K(H02,HI), C02K(HJ,HK), C02L(H0AA,HL), C02P(H8BA,HQ),
 C02Q(H2AA,HR), C02S(H0CA,HS), C02S(HT,HU), C02T(H3AA,HV), C02U(H1CA,HW),
 C02V(H2CA,HX), C02W(H3CA,HY), C030(H03A,H03B), C032(H6CA,H1FA), C033(H03F,
 H03G), C034(H03H,H03I), C035(H7CA,H2FA), C036(H03J,H03K), C037(H8CA,H3FA),
 C03E(H1DA,H8FA), C03F(H2DA,H9FA), C03F(H0GA,H1GA), C03G(H3DA,H2GA), C03H(H03X,
 H03Y), C03H(H3GA,H4GA), C03I(H4DA,H5GA), C03J(H5DA,H6GA), C03N(H8DA,H3HA),
 C03O(H03,H4HA), C03R(H9DA,H9HA), C03S(H0EA,H0IA), C03S(H1IA,H2IA), C03W(H7AA,
 H9IA), C03X(H8AA,H0JA), C03Y(H1JA,H2JA), C03Y(H4EA,H3JA), C03Z(H5EA,H4JA),
 C040(H04G,H04H), C041(H04I,H04J), C042(H04K,H04L), C043(H04A,H04B), C045(H04P,
 H04Q), C046(H04C,H04D), C047(H04E,H04F), C3(H3A,H3B), C3A(H3AB,H3AC), C0(H0A,
 H0B), C0AA(H0AB,H0AC), C1(H1A,H1B), C2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C013(H013), C014(H014), C016(H016), C01A(H01A), C01B(H01K), C01C(H01C),
 C01E(H01L), C01G(H01G), C01H(H01M), C01K(H01S), C01M(H01V), C01N(H01N),
 C01O(H01O), C01P(H01W), C01Q(H01Q), C01R(H01R), C01T(H01Z), C020(H020),
 C02I(H5BA), C02R(H9BA)
4.d Idealised Me refined as rotating group:
 C027(H02G,H02H,H02I), C029(H1BA,HC,HD), C02D(H02R,H02S,H02T), C02M(H6BA,HM,
 HN), C02N(H1AA,HO,HP), C02X(H4AA,HZ,H6EA), C02Y(H4CA,H7EA,H8EA), C02Z(H5CA,
 H9EA,H0FA), C031(H03C,H03D,H03E), C038(H03L,H03M,H03N), C039(H03O,H03P,H03Q),
 C03A(H03R,H03S,H03T), C03B(H03U,H03V,H03W), C03C(H9CA,H4FA,H5FA), C03D(H0DA,
 H6FA,H7FA), C03K(H6DA,H7GA,H8GA), C03L(H03Z,H9GA,H0HA), C03M(H7DA,H1HA,H2HA),
 C03P(H5AA,H5HA,H6HA), C03Q(H6AA,H7HA,H8HA), C03T(H1EA,H3IA,H4IA), C03U(H2EA,
 H5IA,H6IA), C03V(H3EA,H7IA,H8IA), C044(H04M,H04N,H04O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er01 Er 0.20729(2) 0.64571(2) 0.09063(2) 0.02784(5) Uani 1 1 d . U . . .
Er02 Er 0.38454(2) 0.77932(2) 0.20762(2) 0.02821(5) Uani 1 1 d . U . . .
Er03 Er 0.61064(2) 0.23001(2) 0.29501(2) 0.03371(6) Uani 1 1 d . U . . .
Er04 Er 0.79169(2) 0.32910(2) 0.41509(2) 0.03274(6) Uani 1 1 d . U . . .
Si05 Si 0.12998(6) 0.43764(9) 0.03507(5) 0.0441(3) Uani 1 1 d . U . . .
Si06 Si 0.45989(6) 0.84141(9) 0.33146(5) 0.0437(3) Uani 1 1 d . U . . .
Si07 Si 0.16414(6) 1.02548(9) 0.11401(5) 0.0487(4) Uani 1 1 d . U . . .
Si08 Si 0.41569(6) 0.59711(11) 0.06185(5) 0.0508(4) Uani 1 1 d . U . . .
Si09 Si 0.58125(6) 0.45428(11) 0.43119(5) 0.0485(4) Uani 1 1 d . U . . .
Si0A Si 0.53417(6) 0.16160(10) 0.17247(5) 0.0534(4) Uani 1 1 d . U . . .
Si0B Si 0.80872(7) -0.04916(10) 0.37038(5) 0.0529(4) Uani 1 1 d . U . . .
Si0C Si 0.87281(7) 0.53393(12) 0.47572(6) 0.0620(5) Uani 1 1 d . U . . .
O00D O 0.19616(11) 0.5819(2) 0.14876(10) 0.0371(6) Uani 1 1 d . U . . .
O00E O 0.80943(13) 0.3901(2) 0.35972(11) 0.0451(7) Uani 1 1 d . U . . .
O00F O 0.76449(13) 0.2631(2) 0.46476(11) 0.0425(7) Uani 1 1 d . U . . .
O00G O 0.36458(12) 0.9102(2) 0.16481(11) 0.0396(6) Uani 1 1 d . U . . .
O00H O 0.60706(12) 0.3590(2) 0.25568(11) 0.0402(7) Uani 1 1 d . U . . .
N00I N 0.43200(14) 0.7379(2) 0.17693(13) 0.0334(6) Uani 1 1 d . U . . .
O00J O 0.23051(12) 0.7129(2) 0.03850(11) 0.0389(6) Uani 1 1 d . U . . .
O00K O 0.39356(12) 0.6500(2) 0.24709(11) 0.0389(7) Uani 1 1 d . U . . .
N00L N 0.15821(13) 0.7538(2) 0.08235(12) 0.0307(5) Uani 1 1 d . U . . .
O00M O 0.62865(13) 0.1044(2) 0.34165(11) 0.0442(7) Uani 1 1 d . U . . .
N00N N 0.30080(14) 0.7912(2) 0.18983(12) 0.0338(6) Uani 1 1 d . U . . .
N00O N 0.29007(13) 0.6097(2) 0.12262(13) 0.0340(6) Uani 1 1 d . U . . .
N00P N 0.83656(15) 0.2104(3) 0.42404(13) 0.0389(6) Uani 1 1 d . U . . .
N00Q N 0.69257(15) 0.2101(3) 0.31086(13) 0.0391(7) Uani 1 1 d . U . . .
N00R N 0.56393(15) 0.2792(3) 0.32498(13) 0.0393(6) Uani 1 1 d . U . . .
N00S N 0.71057(14) 0.3829(2) 0.38421(13) 0.0371(7) Uani 1 1 d . U . . .
C00T C 0.36226(16) 0.5318(3) 0.14604(14) 0.0315(8) Uani 1 1 d . U . . .
N00U N 0.37210(14) 0.6226(2) 0.14118(13) 0.0376(7) Uani 1 1 d . U . . .
C00V C 0.22798(16) 0.8017(3) 0.19429(14) 0.0280(7) Uani 1 1 d . U . . .
C00W C 0.27858(16) 0.7886(3) 0.21791(14) 0.0281(7) Uani 1 1 d . U . . .
N00X N 0.62773(15) 0.3876(3) 0.36009(14) 0.0412(8) Uani 1 1 d . U . . .
C00Y C 0.69487(17) 0.4692(3) 0.37209(15) 0.0332(8) Uani 1 1 d . U . . .
C00Z C 0.71552(18) 0.2081(3) 0.28309(15) 0.0355(7) Uani 1 1 d . U . . .
N010 N 0.21856(14) 0.8146(3) 0.14912(12) 0.0354(7) Uani 1 1 d . U . . .
C011 C 0.64416(17) 0.4752(3) 0.35604(15) 0.0342(8) Uani 1 1 d . U . . .
C012 C 0.31151(16) 0.5269(3) 0.13383(14) 0.0300(7) Uani 1 1 d . U . . .
C013 C 0.29954(18) 0.7780(3) 0.26392(15) 0.0376(9) Uani 1 1 d . U . . .
H013 H 0.3328 0.7697 0.2797 0.045 Uiso 1 1 calc R . . . .
C014 C 0.66898(17) 0.3374(3) 0.37721(15) 0.0351(8) Uani 1 1 d . U . . .
H014 H 0.6689 0.2775 0.3836 0.042 Uiso 1 1 calc R . . . .
C015 C 0.76550(18) 0.1891(3) 0.30675(15) 0.0348(7) Uani 1 1 d . U . . .
C016 C 0.32789(16) 0.6646(3) 0.12687(15) 0.0316(8) Uani 1 1 d . U . . .
H016 H 0.3239 0.7249 0.1206 0.038 Uiso 1 1 calc R . . . .
C017 C 0.17015(16) 0.8324(3) 0.11064(14) 0.0294(6) Uani 1 1 d . U . . .
H017 H 0.1459 0.8376 0.1222 0.035 Uiso 1 1 calc R . . . .
C018 C 0.41912(17) 0.6631(3) 0.14586(15) 0.0344(7) Uani 1 1 d . U . . .
H018 H 0.4445 0.6181 0.1585 0.041 Uiso 1 1 calc R . . . .
N019 N 0.77355(15) 0.1757(3) 0.35144(13) 0.0411(7) Uani 1 1 d . U . . .
C01A C 0.19864(18) 0.8035(3) 0.21659(16) 0.0372(9) Uani 1 1 d . U . . .
H01A H 0.1654 0.8119 0.2012 0.045 Uiso 1 1 calc R . . . .
C01B C 0.72883(17) 0.1892(3) 0.35135(15) 0.0352(8) Uani 1 1 d . U . . .
H01K H 0.7238 0.1846 0.3766 0.042 Uiso 1 1 calc R . . . .
C01C C 0.28949(19) 0.4450(3) 0.13377(16) 0.0393(9) Uani 1 1 d . U . . .
H01C H 0.2565 0.4415 0.1263 0.047 Uiso 1 1 calc R . . . .
C01D C 0.41800(18) 0.8673(3) 0.27369(15) 0.0391(8) Uani 1 1 d . U . . .
C01E C 0.62124(19) 0.5569(3) 0.34238(17) 0.0424(10) Uani 1 1 d . U . . .
H01L H 0.5878 0.5618 0.3316 0.051 Uiso 1 1 calc R . . . .
C01F C 0.41498(19) 0.6878(3) 0.09952(16) 0.0424(9) Uani 1 1 d . U . . .
H01B H 0.4414 0.7279 0.1037 0.051 Uiso 1 1 calc R . . . .
H01D H 0.3851 0.7207 0.0843 0.051 Uiso 1 1 calc R . . . .
C01G C 0.26322(16) 0.8078(3) 0.14909(14) 0.0318(8) Uani 1 1 d . U . . .
H01G H 0.2678 0.8138 0.1237 0.038 Uiso 1 1 calc R . . . .
C01H C 0.7225(2) 0.5446(3) 0.37471(17) 0.0422(10) Uani 1 1 d . U . . .
H01M H 0.7560 0.5408 0.3852 0.051 Uiso 1 1 calc R . . . .
C01I C 0.57721(17) 0.3599(3) 0.35258(16) 0.0381(7) Uani 1 1 d . U . . .
H01P H 0.5549 0.4070 0.3357 0.046 Uiso 1 1 calc R . . . .
C01J C 0.10705(17) 0.7389(4) 0.05097(16) 0.0431(9) Uani 1 1 d . U . . .
H01J H 0.1045 0.6742 0.0486 0.052 Uiso 1 1 calc R . . . .
C01K C 0.7948(2) 0.1837(3) 0.28458(17) 0.0450(10) Uani 1 1 d . U . . .
H01S H 0.8278 0.1724 0.3001 0.054 Uiso 1 1 calc R . . . .
C01L C 0.5742(2) 0.3521(3) 0.39694(17) 0.0461(10) Uani 1 1 d . U . . .
H01T H 0.5989 0.3102 0.4149 0.055 Uiso 1 1 calc R . . . .
H01U H 0.5431 0.3259 0.3911 0.055 Uiso 1 1 calc R . . . .
C01M C 0.6495(2) 0.6310(3) 0.34517(18) 0.0497(11) Uani 1 1 d . U . . .
H01V H 0.6347 0.6857 0.3359 0.060 Uiso 1 1 calc R . . . .
C01N C 0.39016(19) 0.4547(3) 0.15752(16) 0.0410(10) Uani 1 1 d . U . . .
H01N H 0.4233 0.4568 0.1655 0.049 Uiso 1 1 calc R . . . .
C01O C 0.3180(2) 0.3704(3) 0.14503(18) 0.0460(11) Uani 1 1 d . U . . .
H01O H 0.3040 0.3157 0.1448 0.055 Uiso 1 1 calc R . . . .
C01P C 0.6952(2) 0.2195(3) 0.23692(16) 0.0471(10) Uani 1 1 d . U . . .
H01W H 0.6624 0.2319 0.2210 0.057 Uiso 1 1 calc R . . . .
C01Q C 0.2698(2) 0.7803(3) 0.28515(16) 0.0444(10) Uani 1 1 d . U . . .
H01Q H 0.2833 0.7733 0.3156 0.053 Uiso 1 1 calc R . . . .
C01R C 0.3675(2) 0.3750(3) 0.15670(19) 0.0509(12) Uani 1 1 d . U . . .
H01R H 0.3857 0.3232 0.1641 0.061 Uiso 1 1 calc R . . . .
C01S C 0.8990(2) 0.2534(4) 0.49622(18) 0.0549(13) Uani 1 1 d . U . . .
H01Y H 0.8739 0.2614 0.5061 0.066 Uiso 1 1 calc R . . . .
H H 0.9030 0.3091 0.4839 0.066 Uiso 1 1 calc R . . . .
C01T C 0.6992(2) 0.6244(3) 0.36141(18) 0.0481(11) Uani 1 1 d . U . . .
H01Z H 0.7173 0.6751 0.3634 0.058 Uiso 1 1 calc R . . . .
C01U C 0.88286(19) 0.1840(4) 0.46078(16) 0.0454(11) Uani 1 1 d . U . . .
H01 H 0.8765 0.1301 0.4736 0.054 Uiso 1 1 calc R . . . .
C01V C 0.2299(2) 0.5550(4) 0.19309(17) 0.0522(12) Uani 1 1 d . U . . .
H01E H 0.2519 0.6030 0.2081 0.063 Uiso 1 1 calc R . . . .
H01F H 0.2487 0.5042 0.1919 0.063 Uiso 1 1 calc R . . . .
C01W C 0.17087(18) 0.9210(3) 0.08770(15) 0.0366(9) Uani 1 1 d . U . . .
H01H H 0.1451 0.9190 0.0580 0.044 Uiso 1 1 calc R . . . .
H01I H 0.2012 0.9241 0.0852 0.044 Uiso 1 1 calc R . . . .
C01X C 0.47902(17) 0.7763(3) 0.18621(17) 0.0368(8) Uani 1 1 d . U . . .
H01X H 0.4769 0.8019 0.1587 0.044 Uiso 1 1 calc R . . . .
C01Y C 0.82725(19) 0.4462(3) 0.46697(17) 0.0444(9) Uani 1 1 d . U . . .
C01Z C 0.17049(18) 0.5301(3) 0.03772(16) 0.0402(8) Uani 1 1 d . U . . .
C020 C 0.2196(2) 0.7928(3) 0.26172(16) 0.0442(10) Uani 1 1 d . U . . .
H020 H 0.2003 0.7939 0.2767 0.053 Uiso 1 1 calc R . . . .
C021 C 0.6239(2) 0.0959(4) 0.38268(19) 0.0577(14) Uani 1 1 d . U . . .
H9AA H 0.6488 0.1299 0.4059 0.069 Uiso 1 1 calc R . . . .
HA H 0.5924 0.1174 0.3789 0.069 Uiso 1 1 calc R . . . .
C022 C 0.06930(17) 0.7640(4) 0.06634(17) 0.0457(11) Uani 1 1 d . U . . .
H02A H 0.0687 0.8280 0.0688 0.055 Uiso 1 1 calc R . . . .
H02B H 0.0783 0.7393 0.0954 0.055 Uiso 1 1 calc R . . . .
C023 C 0.49076(19) 0.8509(3) 0.21929(18) 0.0447(11) Uani 1 1 d . U . . .
H02C H 0.4890 0.8282 0.2455 0.054 Uiso 1 1 calc R . . . .
H02D H 0.4662 0.8964 0.2069 0.054 Uiso 1 1 calc R . . . .
C024 C 0.0924(2) 0.7682(4) 0.00431(17) 0.0548(13) Uani 1 1 d . U . . .
H02E H 0.1157 0.7457 -0.0055 0.066 Uiso 1 1 calc R . . . .
H02F H 0.0934 0.8323 0.0035 0.066 Uiso 1 1 calc R . . . .
C025 C 0.5762(2) 0.1375(3) 0.23033(16) 0.0493(9) Uani 1 1 d . U . . .
C026 C 0.80993(19) 0.0495(3) 0.40447(15) 0.0387(9) Uani 1 1 d . U . . .
H0BA H 0.7792 0.0518 0.4063 0.046 Uiso 1 1 calc R . . . .
HB H 0.8349 0.0396 0.4341 0.046 Uiso 1 1 calc R . . . .
C027 C 0.2066(2) 1.0322(4) 0.17365(18) 0.0600(14) Uani 1 1 d . U . . .
H02G H 0.1995 0.9855 0.1893 0.090 Uiso 1 1 calc GR . . . .
H02H H 0.2028 1.0884 0.1851 0.090 Uiso 1 1 calc GR . . . .
H02I H 0.2393 1.0263 0.1772 0.090 Uiso 1 1 calc GR . . . .
C028 C 0.1487(2) 0.5899(4) 0.14875(19) 0.0541(14) Uani 1 1 d . U . . .
H02J H 0.1231 0.5744 0.1202 0.065 Uiso 0.72(2) 1 calc R . P A 1
H02K H 0.1433 0.6496 0.1562 0.065 Uiso 0.72(2) 1 calc R . P A 1
H02L H 0.1268 0.5457 0.1294 0.065 Uiso 0.28(2) 1 calc R . P A 2
H02M H 0.1351 0.6480 0.1383 0.065 Uiso 0.28(2) 1 calc R . P A 2
C029 C 0.6452(2) 0.4935(4) 0.4605(2) 0.0609(14) Uani 1 1 d . U . . .
H1BA H 0.6648 0.4476 0.4797 0.091 Uiso 1 1 calc GR . . . .
HC H 0.6464 0.5452 0.4776 0.091 Uiso 1 1 calc GR . . . .
HD H 0.6574 0.5079 0.4394 0.091 Uiso 1 1 calc GR . . . .
C02A C 0.81895(18) 0.1422(3) 0.38895(15) 0.0376(7) Uani 1 1 d . U . . .
H2BA H 0.8436 0.1350 0.3780 0.045 Uiso 1 1 calc R . . . .
C02B C 0.5803(2) 0.8256(4) 0.2483(2) 0.0618(14) Uani 1 1 d . U . . .
H02N H 0.5836 0.8007 0.2760 0.074 Uiso 1 1 calc R . . . .
H02O H 0.6106 0.8545 0.2534 0.074 Uiso 1 1 calc R . . . .
C02C C 0.3704(2) 0.9274(4) 0.1251(2) 0.0604(15) Uani 1 1 d . U . . .
H02P H 0.3531 0.8833 0.1029 0.072 Uiso 1 1 calc R . . . .
H02Q H 0.4044 0.9251 0.1313 0.072 Uiso 1 1 calc R . . . .
C02D C 0.5206(2) 0.7998(4) 0.3384(2) 0.0608(13) Uani 1 1 d . U . . .
H02R H 0.5163 0.7474 0.3210 0.091 Uiso 1 1 calc GR . . . .
H02S H 0.5402 0.7862 0.3688 0.091 Uiso 1 1 calc GR . . . .
H02T H 0.5363 0.8446 0.3290 0.091 Uiso 1 1 calc GR . . . .
C02E C 0.52114(18) 0.7103(3) 0.2026(2) 0.0544(14) Uani 1 1 d . U . . .
H02U H 0.5216 0.6794 0.2280 0.065 Uiso 1 1 calc R . . . .
H02V H 0.5154 0.6668 0.1797 0.065 Uiso 1 1 calc R . . . .
C02F C 0.6472(2) 0.4119(4) 0.2567(2) 0.0554(12) Uani 1 1 d . U . . .
H3BA H 0.6606 0.3855 0.2381 0.066 Uiso 1 1 calc R . . . .
HE H 0.6727 0.4156 0.2865 0.066 Uiso 1 1 calc R . . . .
C02G C 0.7802(2) 0.4303(4) 0.31777(18) 0.0572(13) Uani 1 1 d . U . . .
H4BA H 0.7592 0.4754 0.3207 0.069 Uiso 1 1 calc R . . . .
HF H 0.7603 0.3862 0.2967 0.069 Uiso 1 1 calc R . . . .
C02H C 0.2538(3) 0.6647(4) 0.0161(2) 0.0618(16) Uani 1 1 d . U . . .
H02Y H 0.2333 0.6162 -0.0006 0.074 Uiso 0.58(2) 1 calc R . P B 2
HG H 0.2843 0.6401 0.0373 0.074 Uiso 0.58(2) 1 calc R . P B 2
H02W H 0.2876 0.6815 0.0270 0.074 Uiso 0.42(2) 1 calc R . P B 1
H02X H 0.2519 0.6013 0.0198 0.074 Uiso 0.42(2) 1 calc R . P B 1
C02I C 0.7746(2) 0.1952(4) 0.23968(18) 0.0549(12) Uani 1 1 d . U . . .
H5BA H 0.7941 0.1918 0.2248 0.066 Uiso 1 1 calc R . . . .
C02J C 0.3562(2) 0.5899(3) 0.2462(2) 0.0563(12) Uani 1 1 d . U . . .
H02Z H 0.3299 0.5877 0.2168 0.068 Uiso 1 1 calc R . . . .
HH H 0.3434 0.6103 0.2663 0.068 Uiso 1 1 calc R . . . .
C02K C 0.2212(2) 0.8004(4) 0.0201(2) 0.0591(15) Uani 1 1 d . U . . .
H02 H 0.2370 0.8433 0.0434 0.071 Uiso 0.42(2) 1 calc R . P B 1
HI H 0.1866 0.8117 0.0073 0.071 Uiso 0.42(2) 1 calc R . P B 1
HJ H 0.2490 0.8388 0.0348 0.071 Uiso 0.58(2) 1 calc R . P B 2
HK H 0.1932 0.8266 0.0219 0.071 Uiso 0.58(2) 1 calc R . P B 2
C02L C 0.5403(2) 0.8930(4) 0.2327(2) 0.0589(14) Uani 1 1 d . U . . .
H0AA H 0.5405 0.9246 0.2077 0.071 Uiso 1 1 calc R . . . .
HL H 0.5462 0.9356 0.2560 0.071 Uiso 1 1 calc R . . . .
C02M C 0.7658(3) -0.0408(4) 0.31100(18) 0.0783(18) Uani 1 1 d . U . . .
H6BA H 0.7342 -0.0257 0.3082 0.117 Uiso 1 1 calc GR . . . .
HM H 0.7644 -0.0966 0.2969 0.117 Uiso 1 1 calc GR . . . .
HN H 0.7768 0.0042 0.2973 0.117 Uiso 1 1 calc GR . . . .
C02N C 0.4324(2) 0.7556(4) 0.35386(18) 0.0597(14) Uani 1 1 d . U . . .
H1AA H 0.4045 0.7801 0.3560 0.090 Uiso 1 1 calc GR . . . .
HO H 0.4557 0.7374 0.3825 0.090 Uiso 1 1 calc GR . . . .
HP H 0.4227 0.7053 0.3345 0.090 Uiso 1 1 calc GR . . . .
C02O C 0.51688(19) 0.2413(4) 0.31720(18) 0.0473(10) Uani 1 1 d . U . . .
H7BA H 0.5186 0.2211 0.3455 0.057 Uiso 1 1 calc R . . . .
C02P C 0.7426(2) 0.3120(4) 0.4885(2) 0.0612(15) Uani 1 1 d . U . . .
H8BA H 0.7076 0.3057 0.4742 0.073 Uiso 1 1 calc R . . . .
HQ H 0.7506 0.3744 0.4899 0.073 Uiso 1 1 calc R . . . .
C02Q C 0.0192(2) 0.7320(4) 0.0357(2) 0.0603(14) Uani 1 1 d . U . . .
H2AA H -0.0040 0.7542 0.0458 0.072 Uiso 1 1 calc R . . . .
HR H 0.0184 0.6678 0.0364 0.072 Uiso 1 1 calc R . . . .
C02R C 0.7247(2) 0.2120(4) 0.21607(17) 0.0547(12) Uani 1 1 d . U . . .
H9BA H 0.7115 0.2181 0.1856 0.066 Uiso 1 1 calc R . . . .
C02S C 0.7746(3) 0.1755(4) 0.48375(19) 0.0569(15) Uani 1 1 d . U . . .
H0CA H 0.8080 0.1598 0.4914 0.068 Uiso 0.48(6) 1 calc R . P C 1
HS H 0.7537 0.1326 0.4626 0.068 Uiso 0.48(6) 1 calc R . P C 1
HT H 0.8013 0.1489 0.4800 0.068 Uiso 0.52(6) 1 calc R . P C 2
HU H 0.7463 0.1377 0.4699 0.068 Uiso 0.52(6) 1 calc R . P C 2
C02T C 0.5707(2) 0.7521(4) 0.2154(2) 0.0671(17) Uani 1 1 d . U . . .
H3AA H 0.5956 0.7071 0.2278 0.081 Uiso 1 1 calc R . . . .
HV H 0.5723 0.7755 0.1892 0.081 Uiso 1 1 calc R . . . .
C02U C 0.6477(2) 0.0216(3) 0.33300(19) 0.0569(13) Uani 1 1 d . U . . .
H1CA H 0.6791 0.0311 0.3332 0.068 Uiso 1 1 calc R . . . .
HW H 0.6258 -0.0026 0.3046 0.068 Uiso 1 1 calc R . . . .
C02V C 0.4170(2) 0.1847(5) 0.2577(3) 0.085(2) Uani 1 1 d . U . . .
H2CA H 0.4127 0.2038 0.2288 0.101 Uiso 1 1 calc R . . . .
HX H 0.3871 0.1572 0.2546 0.101 Uiso 1 1 calc R . . . .
C02W C 0.5631(2) 0.4101(4) 0.2371(2) 0.0623(14) Uani 1 1 d . U . . .
H3CA H 0.5549 0.4327 0.2600 0.075 Uiso 1 1 calc R . . . .
HY H 0.5363 0.3749 0.2167 0.075 Uiso 1 1 calc R . . . .
C02X C 0.1560(2) 0.3703(4) 0.0869(2) 0.0650(15) Uani 1 1 d . U . . .
H4AA H 0.1845 0.3402 0.0890 0.097 Uiso 1 1 calc GR . . . .
HZ H 0.1325 0.3275 0.0863 0.097 Uiso 1 1 calc GR . . . .
H6EA H 0.1642 0.4085 0.1118 0.097 Uiso 1 1 calc GR . . . .
C02Y C 0.5625(2) 0.2415(5) 0.1483(2) 0.0770(19) Uani 1 1 d . U . . .
H4CA H 0.5760 0.2902 0.1682 0.115 Uiso 1 1 calc GR . . . .
H7EA H 0.5383 0.2631 0.1208 0.115 Uiso 1 1 calc GR . . . .
H8EA H 0.5877 0.2122 0.1436 0.115 Uiso 1 1 calc GR . . . .
C02Z C 0.5419(3) 0.5451(4) 0.3975(2) 0.0763(17) Uani 1 1 d . U . . .
H5CA H 0.5538 0.5661 0.3772 0.114 Uiso 1 1 calc GR . . . .
H9EA H 0.5420 0.5927 0.4164 0.114 Uiso 1 1 calc GR . . . .
H0FA H 0.5094 0.5235 0.3815 0.114 Uiso 1 1 calc GR . . . .
C030 C 0.3425(2) 0.9873(3) 0.17474(19) 0.0551(13) Uani 1 1 d . U . . .
H03A H 0.3647 1.0140 0.2023 0.066 Uiso 1 1 calc R . . . .
H03B H 0.3131 0.9708 0.1770 0.066 Uiso 1 1 calc R . . . .
C031 C 0.4741(2) 0.5358(5) 0.0901(2) 0.0751(18) Uani 1 1 d . U . . .
H03C H 0.5006 0.5769 0.0994 0.113 Uiso 1 1 calc GR . . . .
H03D H 0.4772 0.4935 0.0702 0.113 Uiso 1 1 calc GR . . . .
H03E H 0.4747 0.5054 0.1154 0.113 Uiso 1 1 calc GR . . . .
C032 C 0.4766(2) 0.3038(4) 0.2978(2) 0.0656(16) Uani 1 1 d . U . . .
H6CA H 0.4767 0.3287 0.2713 0.079 Uiso 1 1 calc R . . . .
H1FA H 0.4817 0.3520 0.3184 0.079 Uiso 1 1 calc R . . . .
C033 C 0.0423(2) 0.7371(4) -0.02725(18) 0.0597(13) Uani 1 1 d . U . . .
H03F H 0.0425 0.6733 -0.0303 0.072 Uiso 1 1 calc R . . . .
H03G H 0.0336 0.7632 -0.0560 0.072 Uiso 1 1 calc R . . . .
C034 C 0.0047(2) 0.7627(5) -0.0111(2) 0.0688(16) Uani 1 1 d . U . . .
H03H H 0.0009 0.8266 -0.0125 0.083 Uiso 1 1 calc R . . . .
H03I H -0.0262 0.7367 -0.0303 0.083 Uiso 1 1 calc R . . . .
C035 C 0.9230(2) 0.1624(5) 0.4476(2) 0.076(2) Uani 1 1 d . U . . .
H7CA H 0.9306 0.2142 0.4349 0.091 Uiso 1 1 calc R . . . .
H2FA H 0.9125 0.1157 0.4257 0.091 Uiso 1 1 calc R . . . .
C036 C 0.4391(2) 0.6015(4) 0.2642(2) 0.0687(17) Uani 1 1 d . U . . .
H03J H 0.4646 0.6350 0.2871 0.082 Uiso 1 1 calc R . . . .
H03K H 0.4488 0.5886 0.2409 0.082 Uiso 1 1 calc R . . . .
C037 C 0.5070(2) 0.1595(4) 0.2865(2) 0.0571(14) Uani 1 1 d . U . . .
H8CA H 0.5086 0.1774 0.2595 0.068 Uiso 1 1 calc R . . . .
H3FA H 0.5320 0.1156 0.3008 0.068 Uiso 1 1 calc R . . . .
C038 C 0.3649(2) 0.5151(4) 0.0451(2) 0.0751(17) Uani 1 1 d . U . . .
H03L H 0.3597 0.4992 0.0703 0.113 Uiso 1 1 calc GR . . . .
H03M H 0.3731 0.4632 0.0333 0.113 Uiso 1 1 calc GR . . . .
H03N H 0.3359 0.5411 0.0231 0.113 Uiso 1 1 calc GR . . . .
C039 C 0.0689(2) 0.4770(4) 0.0268(2) 0.0671(16) Uani 1 1 d . U . . .
H03O H 0.0723 0.5171 0.0500 0.101 Uiso 1 1 calc GR . . . .
H03P H 0.0496 0.4272 0.0271 0.101 Uiso 1 1 calc GR . . . .
H03Q H 0.0535 0.5068 -0.0010 0.101 Uiso 1 1 calc GR . . . .
C03A C 0.4753(3) 0.9391(4) 0.36998(19) 0.0752(18) Uani 1 1 d . U . . .
H03R H 0.4925 0.9824 0.3615 0.113 Uiso 1 1 calc GR . . . .
H03S H 0.4952 0.9197 0.3995 0.113 Uiso 1 1 calc GR . . . .
H03T H 0.4460 0.9648 0.3686 0.113 Uiso 1 1 calc GR . . . .
C03B C 0.4115(3) 0.6519(5) 0.0105(2) 0.0798(18) Uani 1 1 d . U . . .
H03U H 0.3808 0.6811 -0.0040 0.120 Uiso 1 1 calc GR . . . .
H03V H 0.4145 0.6080 -0.0088 0.120 Uiso 1 1 calc GR . . . .
H03W H 0.4371 0.6946 0.0180 0.120 Uiso 1 1 calc GR . . . .
C03C C 0.5589(2) 0.4285(5) 0.4733(2) 0.0697(16) Uani 1 1 d . U . . .
H9CA H 0.5253 0.4125 0.4588 0.105 Uiso 1 1 calc GR . . . .
H4FA H 0.5628 0.4796 0.4914 0.105 Uiso 1 1 calc GR . . . .
H5FA H 0.5772 0.3801 0.4913 0.105 Uiso 1 1 calc GR . . . .
C03D C 0.4750(2) 0.2082(6) 0.1658(2) 0.095(2) Uani 1 1 d . U . . .
H0DA H 0.4583 0.1653 0.1752 0.143 Uiso 1 1 calc GR . . . .
H6FA H 0.4556 0.2226 0.1354 0.143 Uiso 1 1 calc GR . . . .
H7FA H 0.4806 0.2608 0.1834 0.143 Uiso 1 1 calc GR . . . .
C03E C 0.4570(2) 0.1176(4) 0.2752(3) 0.0745(19) Uani 1 1 d . U . . .
H1DA H 0.4509 0.0716 0.2533 0.089 Uiso 1 1 calc R . . . .
H8FA H 0.4574 0.0903 0.3014 0.089 Uiso 1 1 calc R . . . .
C03F C 0.8576(2) 0.3758(5) 0.3622(2) 0.0696(17) Uani 1 1 d . U . . .
H2DA H 0.8662 0.3135 0.3659 0.084 Uiso 0.62(3) 1 calc R . P D 1
H9FA H 0.8819 0.4093 0.3861 0.084 Uiso 0.62(3) 1 calc R . P D 1
H0GA H 0.8819 0.3780 0.3925 0.084 Uiso 0.38(3) 1 calc R . P D 2
H1GA H 0.8594 0.3185 0.3499 0.084 Uiso 0.38(3) 1 calc R . P D 2
C03G C 0.9462(2) 0.2308(5) 0.5356(2) 0.077(2) Uani 1 1 d . U . . .
H3DA H 0.9561 0.2806 0.5558 0.093 Uiso 1 1 calc R . . . .
H2GA H 0.9410 0.1805 0.5510 0.093 Uiso 1 1 calc R . . . .
C03H C 0.1999(3) 0.5317(5) 0.2165(2) 0.080(2) Uani 1 1 d . U . . .
H03X H 0.2105 0.4759 0.2320 0.096 Uiso 0.72(2) 1 calc R . P A 1
H03Y H 0.2025 0.5772 0.2377 0.096 Uiso 0.72(2) 1 calc R . P A 1
H3GA H 0.1947 0.4682 0.2156 0.096 Uiso 0.28(2) 1 calc R . P A 2
H4GA H 0.2160 0.5500 0.2470 0.096 Uiso 0.28(2) 1 calc R . P A 2
C03I C 0.5747(3) 0.4843(5) 0.2137(3) 0.091(2) Uani 1 1 d . U . . .
H4DA H 0.5680 0.4673 0.1839 0.110 Uiso 1 1 calc R . . . .
H5GA H 0.5559 0.5367 0.2127 0.110 Uiso 1 1 calc R . . . .
C03J C 0.4266(2) 0.2616(5) 0.2862(3) 0.084(2) Uani 1 1 d . U . . .
H5DA H 0.4249 0.2442 0.3132 0.101 Uiso 1 1 calc R . . . .
H6GA H 0.4017 0.3056 0.2718 0.101 Uiso 1 1 calc R . . . .
C03K C 0.8549(3) 0.6116(5) 0.4293(2) 0.086(2) Uani 1 1 d . U . . .
H6DA H 0.8463 0.5790 0.4025 0.130 Uiso 1 1 calc GR . . . .
H7GA H 0.8815 0.6505 0.4339 0.130 Uiso 1 1 calc GR . . . .
H8GA H 0.8276 0.6458 0.4272 0.130 Uiso 1 1 calc GR . . . .
C03L C 0.1186(3) 0.3577(5) -0.0105(2) 0.088(2) Uani 1 1 d . U . . .
H03Z H 0.0991 0.3854 -0.0382 0.132 Uiso 1 1 calc GR . . . .
H9GA H 0.1020 0.3067 -0.0068 0.132 Uiso 1 1 calc GR . . . .
H0HA H 0.1490 0.3397 -0.0099 0.132 Uiso 1 1 calc GR . . . .
C03M C 0.7925(3) -0.1467(4) 0.3948(2) 0.0760(18) Uani 1 1 d . U . . .
H7DA H 0.8126 -0.1481 0.4259 0.114 Uiso 1 1 calc GR . . . .
H1HA H 0.7972 -0.1998 0.3816 0.114 Uiso 1 1 calc GR . . . .
H2HA H 0.7591 -0.1425 0.3895 0.114 Uiso 1 1 calc GR . . . .
C03N C 0.6275(3) 0.5011(4) 0.2403(2) 0.0813(18) Uani 1 1 d . U . . .
H8DA H 0.6420 0.5257 0.2221 0.098 Uiso 1 1 calc R . . . .
H3HA H 0.6331 0.5414 0.2644 0.098 Uiso 1 1 calc R . . . .
C03O C 0.3774(3) 0.5020(4) 0.2593(2) 0.0823(19) Uani 1 1 d . U . . .
H03 H 0.3658 0.4735 0.2786 0.099 Uiso 1 1 calc R . . . .
H4HA H 0.3701 0.4646 0.2337 0.099 Uiso 1 1 calc R . . . .
C03P C 0.1777(3) 1.1208(4) 0.0856(2) 0.086(2) Uani 1 1 d . U . . .
H5AA H 0.2113 1.1199 0.0918 0.129 Uiso 1 1 calc GR . . . .
H5HA H 0.1703 1.1754 0.0961 0.129 Uiso 1 1 calc GR . . . .
H6HA H 0.1582 1.1161 0.0545 0.129 Uiso 1 1 calc GR . . . .
C03Q C 0.1005(2) 1.0317(5) 0.1075(2) 0.0843(19) Uani 1 1 d . U . . .
H6AA H 0.0784 1.0272 0.0769 0.126 Uiso 1 1 calc GR . . . .
H7HA H 0.0955 1.0873 0.1189 0.126 Uiso 1 1 calc GR . . . .
H8HA H 0.0947 0.9840 0.1235 0.126 Uiso 1 1 calc GR . . . .
C03R C 0.9685(2) 0.1320(6) 0.4887(2) 0.095(3) Uani 1 1 d . U . . .
H9DA H 0.9608 0.0808 0.5018 0.114 Uiso 1 1 calc R . . . .
H9HA H 0.9939 0.1154 0.4802 0.114 Uiso 1 1 calc R . . . .
C03S C 0.7628(4) 0.2730(5) 0.5330(2) 0.102(3) Uani 1 1 d . U . . .
H0EA H 0.7415 0.2825 0.5471 0.123 Uiso 0.48(6) 1 calc R . P C 1
H0IA H 0.7945 0.2973 0.5514 0.123 Uiso 0.48(6) 1 calc R . P C 1
H1IA H 0.7371 0.2618 0.5419 0.123 Uiso 0.52(6) 1 calc R . P C 2
H2IA H 0.7860 0.3132 0.5540 0.123 Uiso 0.52(6) 1 calc R . P C 2
C03T C 0.9339(3) 0.4880(6) 0.4836(3) 0.124(3) Uani 1 1 d . U . . .
H1EA H 0.9468 0.4512 0.5094 0.186 Uiso 1 1 calc GR . . . .
H3IA H 0.9558 0.5360 0.4871 0.186 Uiso 1 1 calc GR . . . .
H4IA H 0.9299 0.4535 0.4583 0.186 Uiso 1 1 calc GR . . . .
C03U C 0.8720(3) -0.0655(5) 0.3757(3) 0.092(2) Uani 1 1 d . U . . .
H2EA H 0.8822 -0.0132 0.3659 0.139 Uiso 1 1 calc GR . . . .
H5IA H 0.8724 -0.1151 0.3580 0.139 Uiso 1 1 calc GR . . . .
H6IA H 0.8937 -0.0767 0.4059 0.139 Uiso 1 1 calc GR . . . .
C03V C 0.5173(4) 0.0621(5) 0.1352(2) 0.121(3) Uani 1 1 d . U . . .
H3EA H 0.5462 0.0332 0.1374 0.181 Uiso 1 1 calc GR . . . .
H7IA H 0.4983 0.0806 0.1054 0.181 Uiso 1 1 calc GR . . . .
H8IA H 0.4988 0.0217 0.1438 0.181 Uiso 1 1 calc GR . . . .
C03W C 0.4287(3) 0.5199(5) 0.2820(3) 0.123(3) Uani 1 1 d . U . . .
H7AA H 0.4469 0.4711 0.2778 0.147 Uiso 1 1 calc R . . . .
H9IA H 0.4383 0.5266 0.3132 0.147 Uiso 1 1 calc R . . . .
C03X C 0.1510(3) 0.5247(11) 0.1837(3) 0.062(3) Uani 0.72(2) 1 d . U P A 1
H8AA H 0.1284 0.5406 0.1956 0.074 Uiso 0.72(2) 1 calc R . P A 1
H0JA H 0.1439 0.4650 0.1719 0.074 Uiso 0.72(2) 1 calc R . P A 1
C03Y C 0.8155(3) 0.4699(7) 0.3037(3) 0.102(3) Uani 1 1 d . U . . .
H1JA H 0.8119 0.5338 0.3017 0.122 Uiso 0.38(3) 1 calc R . P D 2
H2JA H 0.8100 0.4474 0.2749 0.122 Uiso 0.38(3) 1 calc R . P D 2
H4EA H 0.8010 0.4785 0.2720 0.122 Uiso 0.62(3) 1 calc R . P D 1
H3JA H 0.8271 0.5265 0.3180 0.122 Uiso 0.62(3) 1 calc R . P D 1
C03Z C 0.9859(3) 0.2090(7) 0.5221(3) 0.121(4) Uani 1 1 d . U . . .
H5EA H 1.0151 0.1919 0.5477 0.146 Uiso 1 1 calc R . . . .
H4JA H 0.9932 0.2605 0.5089 0.146 Uiso 1 1 calc R . . . .
C040 C 0.6289(4) 0.0021(5) 0.3937(3) 0.116(3) Uani 1 1 d . U . . .
H04G H 0.6487 -0.0059 0.4250 0.139 Uiso 1 1 calc R . . . .
H04H H 0.5974 -0.0243 0.3860 0.139 Uiso 1 1 calc R . . . .
C041 C 0.7659(17) 0.175(2) 0.5234(12) 0.090(8) Uani 0.48(6) 1 d . U P C 1
H04I H 0.7924 0.1460 0.5477 0.108 Uiso 0.48(6) 1 calc R . P C 1
H04J H 0.7360 0.1441 0.5179 0.108 Uiso 0.48(6) 1 calc R . P C 1
C042 C 0.6518(4) -0.0389(5) 0.3690(3) 0.104(3) Uani 1 1 d . U . . .
H04K H 0.6361 -0.0948 0.3568 0.125 Uiso 1 1 calc R . . . .
H04L H 0.6857 -0.0504 0.3881 0.125 Uiso 1 1 calc R . . . .
C043 C 0.3508(4) 1.0153(5) 0.1096(3) 0.124(4) Uani 1 1 d . U . . .
H04A H 0.3761 1.0540 0.1097 0.148 Uiso 1 1 calc R . . . .
H04B H 0.3254 1.0119 0.0798 0.148 Uiso 1 1 calc R . . . .
C044 C 0.8892(4) 0.5958(6) 0.5272(3) 0.143(4) Uani 1 1 d . U . . .
H04M H 0.8608 0.6234 0.5268 0.215 Uiso 1 1 calc GR . . . .
H04N H 0.9127 0.6404 0.5299 0.215 Uiso 1 1 calc GR . . . .
H04O H 0.9027 0.5559 0.5517 0.215 Uiso 1 1 calc GR . . . .
C045 C 0.8515(7) 0.4110(13) 0.3161(7) 0.080(4) Uani 0.62(3) 1 d . U P D 1
H04P H 0.8811 0.4387 0.3186 0.096 Uiso 0.62(3) 1 calc R . P D 1
H04Q H 0.8433 0.3629 0.2950 0.096 Uiso 0.62(3) 1 calc R . P D 1
C046 C 0.3318(4) 1.0488(5) 0.1384(3) 0.131(4) Uani 1 1 d . U . . .
H04C H 0.2970 1.0565 0.1223 0.158 Uiso 1 1 calc R . . . .
H04D H 0.3461 1.1061 0.1497 0.158 Uiso 1 1 calc R . . . .
C047 C 0.2384(13) 0.8126(18) -0.0137(11) 0.114(7) Uani 0.42(2) 1 d . U P B 1
H04E H 0.2721 0.8301 -0.0021 0.137 Uiso 0.42(2) 1 calc R . P B 1
H04F H 0.2181 0.8515 -0.0374 0.137 Uiso 0.42(2) 1 calc R . P B 1
C3 C 0.2278(10) 0.6889(18) -0.0281(6) 0.091(6) Uani 0.42(2) 1 d . U P B 1
H3A H 0.1939 0.6719 -0.0404 0.110 Uiso 0.42(2) 1 calc R . P B 1
H3B H 0.2426 0.6686 -0.0468 0.110 Uiso 0.42(2) 1 calc R . P B 1
C3A C 0.2627(11) 0.7255(13) -0.0136(8) 0.122(6) Uani 0.58(2) 1 d . U P B 2
H3AB H 0.2630 0.6958 -0.0390 0.146 Uiso 0.58(2) 1 calc R . P B 2
H3AC H 0.2919 0.7604 0.0013 0.146 Uiso 0.58(2) 1 calc R . P B 2
C0 C 0.2119(10) 0.7843(14) -0.0260(6) 0.113(7) Uani 0.58(2) 1 d . U P B 2
H0A H 0.2110 0.8384 -0.0418 0.136 Uiso 0.58(2) 1 calc R . P B 2
H0B H 0.1827 0.7499 -0.0420 0.136 Uiso 0.58(2) 1 calc R . P B 2
C0AA C 0.1549(8) 0.5765(19) 0.1948(7) 0.046(4) Uani 0.28(2) 1 d . U P A 2
H0AB H 0.1556 0.6329 0.2089 0.055 Uiso 0.28(2) 1 calc R . P A 2
H0AC H 0.1287 0.5410 0.1951 0.055 Uiso 0.28(2) 1 calc R . P A 2
C1 C 0.7872(16) 0.188(2) 0.5310(7) 0.089(9) Uani 0.52(6) 1 d . U P C 2
H1A H 0.8220 0.1917 0.5482 0.107 Uiso 0.52(6) 1 calc R . P C 2
H1B H 0.7751 0.1387 0.5421 0.107 Uiso 0.52(6) 1 calc R . P C 2
C2 C 0.8653(8) 0.4456(19) 0.3370(9) 0.070(5) Uani 0.38(3) 1 d . U P D 2
H2A H 0.8851 0.4252 0.3228 0.084 Uiso 0.38(3) 1 calc R . P D 2
H2B H 0.8812 0.4958 0.3557 0.084 Uiso 0.38(3) 1 calc R . P 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
Er01 O00D 2.336(3) . ?
Er01 O00J 2.389(3) . ?
Er01 N00L 2.153(4) . ?
Er01 N00O 2.349(4) . ?
Er01 C01Z 2.399(5) . ?
Er02 O00G 2.366(3) . ?
Er02 N00I 2.209(4) . ?
Er02 O00K 2.311(3) . ?
Er02 N00N 2.374(4) . ?
Er02 C01D 2.407(5) . ?
Er03 O00H 2.331(3) . ?
Er03 O00M 2.371(3) . ?
Er03 N00Q 2.347(4) . ?
Er03 N00R 2.207(4) . ?
Er03 C025 2.413(5) . ?
Er04 O00E 2.346(3) . ?
Er04 O00F 2.387(3) . ?
Er04 N00P 2.199(4) . ?
Er04 N00S 2.382(4) . ?
Er04 C01Y 2.392(5) . ?
Si05 C01Z 1.844(5) . ?
Si05 C02X 1.874(6) . ?
Si05 C039 1.864(6) . ?
Si05 C03L 1.863(6) . ?
Si06 C01D 1.851(5) . ?
Si06 C02D 1.878(6) . ?
Si06 C02N 1.874(6) . ?
Si06 C03A 1.885(6) . ?
Si07 C01W 1.865(4) . ?
Si07 C027 1.864(6) . ?
Si07 C03P 1.871(6) . ?
Si07 C03Q 1.869(7) . ?
Si08 C01F 1.874(5) . ?
Si08 C031 1.869(6) . ?
Si08 C038 1.873(6) . ?
Si08 C03B 1.871(6) . ?
Si09 C01L 1.883(5) . ?
Si09 C029 1.868(6) . ?
Si09 C02Z 1.853(6) . ?
Si09 C03C 1.863(6) . ?
Si0A C025 1.848(5) . ?
Si0A C02Y 1.865(6) . ?
Si0A C03D 1.865(8) . ?
Si0A C03V 1.881(7) . ?
Si0B C026 1.871(5) . ?
Si0B C02M 1.862(6) . ?
Si0B C03M 1.857(6) . ?
Si0B C03U 1.884(7) . ?
Si0C C01Y 1.852(5) . ?
Si0C C03K 1.839(7) . ?
Si0C C03T 1.903(8) . ?
Si0C C044 1.837(7) . ?
O00D C01V 1.458(6) . ?
O00D C028 1.458(6) . ?
O00E C02G 1.439(6) . ?
O00E C03F 1.457(6) . ?
O00F C02P 1.449(6) . ?
O00F C02S 1.443(6) . ?
O00G C02C 1.447(6) . ?
O00G C030 1.456(6) . ?
O00H C02F 1.454(6) . ?
O00H C02W 1.440(6) . ?
N00I C018 1.472(6) . ?
N00I C01X 1.455(6) . ?
O00J C02H 1.442(6) . ?
O00J C02K 1.435(6) . ?
O00K C02J 1.451(6) . ?
O00K C036 1.455(6) . ?
N00L C017 1.465(5) . ?
N00L C01J 1.479(6) . ?
O00M C021 1.458(6) . ?
O00M C02U 1.461(6) . ?
N00N C00W 1.385(5) . ?
N00N C01G 1.380(6) . ?
N00O C012 1.386(5) . ?
N00O C016 1.381(5) . ?
N00P C01U 1.477(6) . ?
N00P C02A 1.481(6) . ?
N00Q C00Z 1.393(6) . ?
N00Q C01B 1.372(6) . ?
N00R C01I 1.478(6) . ?
N00R C02O 1.465(6) . ?
N00S C00Y 1.387(6) . ?
N00S C014 1.374(6) . ?
C00T N00U 1.428(6) . ?
C00T C012 1.427(6) . ?
C00T C01N 1.396(6) . ?
N00U C016 1.379(6) . ?
N00U C018 1.509(6) . ?
C00V C00W 1.416(6) . ?
C00V N010 1.434(5) . ?
C00V C01A 1.399(6) . ?
C00W C013 1.407(6) . ?
N00X C011 1.443(6) . ?
N00X C014 1.368(6) . ?
N00X C01I 1.514(6) . ?
C00Y C011 1.409(6) . ?
C00Y C01H 1.399(6) . ?
C00Z C015 1.416(7) . ?
C00Z C01P 1.414(6) . ?
N010 C017 1.512(6) . ?
N010 C01G 1.372(6) . ?
C011 C01E 1.395(6) . ?
C012 C01C 1.408(6) . ?
C013 H013 0.9300 . ?
C013 C01Q 1.381(7) . ?
C014 H014 0.9300 . ?
C015 N019 1.431(6) . ?
C015 C01K 1.396(7) . ?
C016 H016 0.9300 . ?
C017 H017 0.9800 . ?
C017 C01W 1.550(6) . ?
C018 H018 0.9800 . ?
C018 C01F 1.556(6) . ?
N019 C01B 1.384(6) . ?
N019 C02A 1.504(6) . ?
C01A H01A 0.9300 . ?
C01A C020 1.380(7) . ?
C01B H01K 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01O 1.374(7) . ?
C01E H01L 0.9300 . ?
C01E C01M 1.393(7) . ?
C01F H01B 0.9700 . ?
C01F H01D 0.9700 . ?
C01G H01G 0.9300 . ?
C01H H01M 0.9300 . ?
C01H C01T 1.373(7) . ?
C01I H01P 0.9800 . ?
C01I C01L 1.541(7) . ?
C01J H01J 0.9800 . ?
C01J C022 1.506(7) . ?
C01J C024 1.503(7) . ?
C01K H01S 0.9300 . ?
C01K C02I 1.375(7) . ?
C01L H01T 0.9700 . ?
C01L H01U 0.9700 . ?
C01M H01V 0.9300 . ?
C01M C01T 1.379(8) . ?
C01N H01N 0.9300 . ?
C01N C01R 1.384(7) . ?
C01O H01O 0.9300 . ?
C01O C01R 1.392(8) . ?
C01P H01W 0.9300 . ?
C01P C02R 1.370(8) . ?
C01Q H01Q 0.9300 . ?
C01Q C020 1.403(7) . ?
C01R H01R 0.9300 . ?
C01S H01Y 0.9700 . ?
C01S H 0.9700 . ?
C01S C01U 1.502(7) . ?
C01S C03G 1.518(8) . ?
C01T H01Z 0.9300 . ?
C01U H01 0.9800 . ?
C01U C035 1.512(7) . ?
C01V H01E 0.9700 . ?
C01V H01F 0.9700 . ?
C01V C03H 1.490(8) . ?
C01W H01H 0.9700 . ?
C01W H01I 0.9700 . ?
C01X H01X 0.9800 . ?
C01X C023 1.515(6) . ?
C01X C02E 1.530(7) . ?
C020 H020 0.9300 . ?
C021 H9AA 0.9700 . ?
C021 HA 0.9700 . ?
C021 C040 1.456(8) . ?
C022 H02A 0.9700 . ?
C022 H02B 0.9700 . ?
C022 C02Q 1.511(7) . ?
C023 H02C 0.9700 . ?
C023 H02D 0.9700 . ?
C023 C02L 1.522(7) . ?
C024 H02E 0.9700 . ?
C024 H02F 0.9700 . ?
C024 C033 1.514(7) . ?
C026 H0BA 0.9700 . ?
C026 HB 0.9700 . ?
C026 C02A 1.561(7) . ?
C027 H02G 0.9600 . ?
C027 H02H 0.9600 . ?
C027 H02I 0.9600 . ?
C028 H02J 0.9700 . ?
C028 H02K 0.9700 . ?
C028 H02L 0.9700 . ?
C028 H02M 0.9700 . ?
C028 C03X 1.513(10) . ?
C028 C0AA 1.493(19) . ?
C029 H1BA 0.9600 . ?
C029 HC 0.9600 . ?
C029 HD 0.9600 . ?
C02A H2BA 0.9800 . ?
C02B H02N 0.9700 . ?
C02B H02O 0.9700 . ?
C02B C02L 1.501(8) . ?
C02B C02T 1.506(8) . ?
C02C H02P 0.9700 . ?
C02C H02Q 0.9700 . ?
C02C C043 1.457(8) . ?
C02D H02R 0.9600 . ?
C02D H02S 0.9600 . ?
C02D H02T 0.9600 . ?
C02E H02U 0.9700 . ?
C02E H02V 0.9700 . ?
C02E C02T 1.524(7) . ?
C02F H3BA 0.9700 . ?
C02F HE 0.9700 . ?
C02F C03N 1.483(8) . ?
C02G H4BA 0.9700 . ?
C02G HF 0.9700 . ?
C02G C03Y 1.484(9) . ?
C02H H02Y 0.9700 . ?
C02H HG 0.9700 . ?
C02H H02W 0.9700 . ?
C02H H02X 0.9700 . ?
C02H C3 1.400(19) . ?
C02H C3A 1.466(15) . ?
C02I H5BA 0.9300 . ?
C02I C02R 1.407(8) . ?
C02J H02Z 0.9700 . ?
C02J HH 0.9700 . ?
C02J C03O 1.459(8) . ?
C02K H02 0.9700 . ?
C02K HI 0.9700 . ?
C02K HJ 0.9700 . ?
C02K HK 0.9700 . ?
C02K C047 1.46(2) . ?
C02K C0 1.473(17) . ?
C02L H0AA 0.9700 . ?
C02L HL 0.9700 . ?
C02M H6BA 0.9600 . ?
C02M HM 0.9600 . ?
C02M HN 0.9600 . ?
C02N H1AA 0.9600 . ?
C02N HO 0.9600 . ?
C02N HP 0.9600 . ?
C02O H7BA 0.9800 . ?
C02O C032 1.463(8) . ?
C02O C037 1.553(7) . ?
C02P H8BA 0.9700 . ?
C02P HQ 0.9700 . ?
C02P C03S 1.474(9) . ?
C02Q H2AA 0.9700 . ?
C02Q HR 0.9700 . ?
C02Q C034 1.516(8) . ?
C02R H9BA 0.9300 . ?
C02S H0CA 0.9700 . ?
C02S HS 0.9700 . ?
C02S HT 0.9700 . ?
C02S HU 0.9700 . ?
C02S C041 1.47(3) . ?
C02S C1 1.48(2) . ?
C02T H3AA 0.9700 . ?
C02T HV 0.9700 . ?
C02U H1CA 0.9700 . ?
C02U HW 0.9700 . ?
C02U C042 1.479(8) . ?
C02V H2CA 0.9700 . ?
C02V HX 0.9700 . ?
C02V C03E 1.501(9) . ?
C02V C03J 1.453(10) . ?
C02W H3CA 0.9700 . ?
C02W HY 0.9700 . ?
C02W C03I 1.498(8) . ?
C02X H4AA 0.9600 . ?
C02X HZ 0.9600 . ?
C02X H6EA 0.9600 . ?
C02Y H4CA 0.9600 . ?
C02Y H7EA 0.9600 . ?
C02Y H8EA 0.9600 . ?
C02Z H5CA 0.9600 . ?
C02Z H9EA 0.9600 . ?
C02Z H0FA 0.9600 . ?
C030 H03A 0.9700 . ?
C030 H03B 0.9700 . ?
C030 C046 1.457(8) . ?
C031 H03C 0.9600 . ?
C031 H03D 0.9600 . ?
C031 H03E 0.9600 . ?
C032 H6CA 0.9700 . ?
C032 H1FA 0.9700 . ?
C032 C03J 1.544(8) . ?
C033 H03F 0.9700 . ?
C033 H03G 0.9700 . ?
C033 C034 1.519(9) . ?
C034 H03H 0.9700 . ?
C034 H03I 0.9700 . ?
C035 H7CA 0.9700 . ?
C035 H2FA 0.9700 . ?
C035 C03R 1.547(9) . ?
C036 H03J 0.9700 . ?
C036 H03K 0.9700 . ?
C036 C03W 1.463(9) . ?
C037 H8CA 0.9700 . ?
C037 H3FA 0.9700 . ?
C037 C03E 1.543(8) . ?
C038 H03L 0.9600 . ?
C038 H03M 0.9600 . ?
C038 H03N 0.9600 . ?
C039 H03O 0.9600 . ?
C039 H03P 0.9600 . ?
C039 H03Q 0.9600 . ?
C03A H03R 0.9600 . ?
C03A H03S 0.9600 . ?
C03A H03T 0.9600 . ?
C03B H03U 0.9600 . ?
C03B H03V 0.9600 . ?
C03B H03W 0.9600 . ?
C03C H9CA 0.9600 . ?
C03C H4FA 0.9600 . ?
C03C H5FA 0.9600 . ?
C03D H0DA 0.9600 . ?
C03D H6FA 0.9600 . ?
C03D H7FA 0.9600 . ?
C03E H1DA 0.9700 . ?
C03E H8FA 0.9700 . ?
C03F H2DA 0.9700 . ?
C03F H9FA 0.9700 . ?
C03F H0GA 0.9700 . ?
C03F H1GA 0.9700 . ?
C03F C045 1.574(16) . ?
C03F C2 1.435(19) . ?
C03G H3DA 0.9700 . ?
C03G H2GA 0.9700 . ?
C03G C03Z 1.508(10) . ?
C03H H03X 0.9700 . ?
C03H H03Y 0.9700 . ?
C03H H3GA 0.9700 . ?
C03H H4GA 0.9700 . ?
C03H C03X 1.427(11) . ?
C03H C0AA 1.42(2) . ?
C03I H4DA 0.9700 . ?
C03I H5GA 0.9700 . ?
C03I C03N 1.491(10) . ?
C03J H5DA 0.9700 . ?
C03J H6GA 0.9700 . ?
C03K H6DA 0.9600 . ?
C03K H7GA 0.9600 . ?
C03K H8GA 0.9600 . ?
C03L H03Z 0.9600 . ?
C03L H9GA 0.9600 . ?
C03L H0HA 0.9600 . ?
C03M H7DA 0.9600 . ?
C03M H1HA 0.9600 . ?
C03M H2HA 0.9600 . ?
C03N H8DA 0.9700 . ?
C03N H3HA 0.9700 . ?
C03O H03 0.9700 . ?
C03O H4HA 0.9700 . ?
C03O C03W 1.444(11) . ?
C03P H5AA 0.9600 . ?
C03P H5HA 0.9600 . ?
C03P H6HA 0.9600 . ?
C03Q H6AA 0.9600 . ?
C03Q H7HA 0.9600 . ?
C03Q H8HA 0.9600 . ?
C03R H9DA 0.9700 . ?
C03R H9HA 0.9700 . ?
C03R C03Z 1.545(10) . ?
C03S H0EA 0.9700 . ?
C03S H0IA 0.9700 . ?
C03S H1IA 0.9700 . ?
C03S H2IA 0.9700 . ?
C03S C041 1.53(3) . ?
C03S C1 1.51(3) . ?
C03T H1EA 0.9600 . ?
C03T H3IA 0.9600 . ?
C03T H4IA 0.9600 . ?
C03U H2EA 0.9600 . ?
C03U H5IA 0.9600 . ?
C03U H6IA 0.9600 . ?
C03V H3EA 0.9600 . ?
C03V H7IA 0.9600 . ?
C03V H8IA 0.9600 . ?
C03W H7AA 0.9700 . ?
C03W H9IA 0.9700 . ?
C03X H8AA 0.9700 . ?
C03X H0JA 0.9700 . ?
C03Y H1JA 0.9700 . ?
C03Y H2JA 0.9700 . ?
C03Y H4EA 0.9700 . ?
C03Y H3JA 0.9700 . ?
C03Y C045 1.335(15) . ?
C03Y C2 1.50(2) . ?
C03Z H5EA 0.9700 . ?
C03Z H4JA 0.9700 . ?
C040 H04G 0.9700 . ?
C040 H04H 0.9700 . ?
C040 C042 1.440(10) . ?
C041 H04I 0.9700 . ?
C041 H04J 0.9700 . ?
C042 H04K 0.9700 . ?
C042 H04L 0.9700 . ?
C043 H04A 0.9700 . ?
C043 H04B 0.9700 . ?
C043 C046 1.422(11) . ?
C044 H04M 0.9600 . ?
C044 H04N 0.9600 . ?
C044 H04O 0.9600 . ?
C045 H04P 0.9700 . ?
C045 H04Q 0.9700 . ?
C046 H04C 0.9700 . ?
C046 H04D 0.9700 . ?
C047 H04E 0.9700 . ?
C047 H04F 0.9700 . ?
C047 C3 1.92(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A H3AC 0.9700 . ?
C3A C0 1.68(3) . ?
C0 H0A 0.9700 . ?
C0 H0B 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA H0AC 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 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
O00D Er01 O00J 171.83(11) . . ?
O00D Er01 N00O 92.31(12) . . ?
O00D Er01 C01Z 97.54(14) . . ?
O00J Er01 C01Z 87.47(14) . . ?
N00L Er01 O00D 94.24(12) . . ?
N00L Er01 O00J 89.78(12) . . ?
N00L Er01 N00O 142.10(13) . . ?
N00L Er01 C01Z 112.23(16) . . ?
N00O Er01 O00J 80.20(12) . . ?
N00O Er01 C01Z 103.80(15) . . ?
O00G Er02 N00N 79.49(12) . . ?
O00G Er02 C01D 89.84(14) . . ?
N00I Er02 O00G 89.98(12) . . ?
N00I Er02 O00K 95.24(13) . . ?
N00I Er02 N00N 139.58(13) . . ?
N00I Er02 C01D 119.13(16) . . ?
O00K Er02 O00G 172.65(11) . . ?
O00K Er02 N00N 93.20(12) . . ?
O00K Er02 C01D 92.12(14) . . ?
N00N Er02 C01D 99.92(15) . . ?
O00H Er03 O00M 170.16(12) . . ?
O00H Er03 N00Q 91.06(13) . . ?
O00H Er03 C025 94.34(15) . . ?
O00M Er03 C025 91.18(14) . . ?
N00Q Er03 O00M 80.10(13) . . ?
N00Q Er03 C025 97.92(17) . . ?
N00R Er03 O00H 95.67(13) . . ?
N00R Er03 O00M 88.67(13) . . ?
N00R Er03 N00Q 141.25(14) . . ?
N00R Er03 C025 119.44(18) . . ?
O00E Er04 O00F 173.29(12) . . ?
O00E Er04 N00S 94.34(13) . . ?
O00E Er04 C01Y 95.87(16) . . ?
O00F Er04 C01Y 89.03(15) . . ?
N00P Er04 O00E 94.74(13) . . ?
N00P Er04 O00F 87.16(13) . . ?
N00P Er04 N00S 144.04(14) . . ?
N00P Er04 C01Y 116.31(17) . . ?
N00S Er04 O00F 80.45(13) . . ?
N00S Er04 C01Y 97.22(16) . . ?
C01Z Si05 C02X 111.1(3) . . ?
C01Z Si05 C039 112.1(3) . . ?
C01Z Si05 C03L 114.3(3) . . ?
C039 Si05 C02X 107.8(3) . . ?
C03L Si05 C02X 105.5(3) . . ?
C03L Si05 C039 105.4(3) . . ?
C01D Si06 C02D 113.5(3) . . ?
C01D Si06 C02N 110.0(2) . . ?
C01D Si06 C03A 114.3(3) . . ?
C02D Si06 C03A 103.7(3) . . ?
C02N Si06 C02D 108.2(3) . . ?
C02N Si06 C03A 106.6(3) . . ?
C01W Si07 C03P 108.3(3) . . ?
C01W Si07 C03Q 108.2(3) . . ?
C027 Si07 C01W 112.9(2) . . ?
C027 Si07 C03P 107.7(3) . . ?
C027 Si07 C03Q 109.2(3) . . ?
C03Q Si07 C03P 110.6(4) . . ?
C031 Si08 C01F 107.8(3) . . ?
C031 Si08 C038 108.2(3) . . ?
C031 Si08 C03B 111.0(3) . . ?
C038 Si08 C01F 115.8(3) . . ?
C03B Si08 C01F 106.7(3) . . ?
C03B Si08 C038 107.3(3) . . ?
C029 Si09 C01L 113.5(3) . . ?
C02Z Si09 C01L 111.1(3) . . ?
C02Z Si09 C029 110.1(3) . . ?
C02Z Si09 C03C 105.4(3) . . ?
C03C Si09 C01L 108.3(3) . . ?
C03C Si09 C029 108.1(3) . . ?
C025 Si0A C02Y 110.2(3) . . ?
C025 Si0A C03D 113.4(3) . . ?
C025 Si0A C03V 114.3(3) . . ?
C02Y Si0A C03D 108.3(4) . . ?
C02Y Si0A C03V 105.7(4) . . ?
C03D Si0A C03V 104.4(4) . . ?
C026 Si0B C03U 107.5(3) . . ?
C02M Si0B C026 115.0(3) . . ?
C02M Si0B C03U 109.2(3) . . ?
C03M Si0B C026 107.3(2) . . ?
C03M Si0B C02M 109.3(3) . . ?
C03M Si0B C03U 108.4(3) . . ?
C01Y Si0C C03T 112.9(3) . . ?
C03K Si0C C01Y 113.2(3) . . ?
C03K Si0C C03T 105.3(4) . . ?
C044 Si0C C01Y 113.1(3) . . ?
C044 Si0C C03K 109.7(4) . . ?
C044 Si0C C03T 101.7(5) . . ?
C01V O00D Er01 132.7(3) . . ?
C01V O00D C028 106.7(4) . . ?
C028 O00D Er01 118.2(3) . . ?
C02G O00E Er04 133.4(3) . . ?
C02G O00E C03F 107.6(4) . . ?
C03F O00E Er04 118.3(3) . . ?
C02P O00F Er04 124.1(3) . . ?
C02S O00F Er04 128.4(3) . . ?
C02S O00F C02P 106.4(4) . . ?
C02C O00G Er02 127.6(3) . . ?
C02C O00G C030 108.9(4) . . ?
C030 O00G Er02 123.4(3) . . ?
C02F O00H Er03 127.9(3) . . ?
C02W O00H Er03 120.0(3) . . ?
C02W O00H C02F 109.8(4) . . ?
C018 N00I Er02 121.5(3) . . ?
C01X N00I Er02 125.3(3) . . ?
C01X N00I C018 113.2(3) . . ?
C02H O00J Er01 122.9(3) . . ?
C02K O00J Er01 130.0(3) . . ?
C02K O00J C02H 106.8(4) . . ?
C02J O00K Er02 128.3(3) . . ?
C02J O00K C036 107.8(4) . . ?
C036 O00K Er02 120.6(3) . . ?
C017 N00L Er01 124.4(3) . . ?
C017 N00L C01J 118.5(4) . . ?
C01J N00L Er01 116.2(3) . . ?
C021 O00M Er03 127.5(3) . . ?
C021 O00M C02U 109.1(4) . . ?
C02U O00M Er03 123.4(3) . . ?
C00W N00N Er02 128.5(3) . . ?
C01G N00N Er02 127.5(3) . . ?
C01G N00N C00W 103.9(4) . . ?
C012 N00O Er01 128.6(3) . . ?
C016 N00O Er01 126.8(3) . . ?
C016 N00O C012 103.7(4) . . ?
C01U N00P Er04 130.6(3) . . ?
C01U N00P C02A 111.6(4) . . ?
C02A N00P Er04 117.8(3) . . ?
C00Z N00Q Er03 130.6(3) . . ?
C01B N00Q Er03 125.5(3) . . ?
C01B N00Q C00Z 103.7(4) . . ?
C01I N00R Er03 120.6(3) . . ?
C02O N00R Er03 124.6(3) . . ?
C02O N00R C01I 114.6(4) . . ?
C00Y N00S Er04 127.7(3) . . ?
C014 N00S Er04 128.2(3) . . ?
C014 N00S C00Y 104.0(4) . . ?
C012 C00T N00U 105.9(4) . . ?
C01N C00T N00U 134.3(4) . . ?
C01N C00T C012 119.7(4) . . ?
C00T N00U C018 128.0(4) . . ?
C016 N00U C00T 104.9(4) . . ?
C016 N00U C018 126.7(4) . . ?
C00W C00V N010 106.5(4) . . ?
C01A C00V C00W 120.1(4) . . ?
C01A C00V N010 133.4(4) . . ?
N00N C00W C00V 110.7(4) . . ?
N00N C00W C013 129.2(4) . . ?
C013 C00W C00V 120.1(4) . . ?
C011 N00X C01I 127.6(4) . . ?
C014 N00X C011 104.5(4) . . ?
C014 N00X C01I 127.4(4) . . ?
N00S C00Y C011 110.9(4) . . ?
N00S C00Y C01H 128.5(4) . . ?
C01H C00Y C011 120.5(4) . . ?
N00Q C00Z C015 111.3(4) . . ?
N00Q C00Z C01P 128.8(5) . . ?
C01P C00Z C015 119.9(5) . . ?
C00V N010 C017 127.3(4) . . ?
C01G N010 C00V 104.4(4) . . ?
C01G N010 C017 128.3(4) . . ?
C00Y C011 N00X 106.0(4) . . ?
C01E C011 N00X 134.1(4) . . ?
C01E C011 C00Y 119.8(4) . . ?
N00O C012 C00T 111.1(4) . . ?
N00O C012 C01C 128.4(4) . . ?
C01C C012 C00T 120.5(4) . . ?
C00W C013 H013 120.7 . . ?
C01Q C013 C00W 118.7(5) . . ?
C01Q C013 H013 120.7 . . ?
N00S C014 H014 122.8 . . ?
N00X C014 N00S 114.5(4) . . ?
N00X C014 H014 122.8 . . ?
C00Z C015 N019 105.8(4) . . ?
C01K C015 C00Z 120.0(4) . . ?
C01K C015 N019 134.2(5) . . ?
N00O C016 H016 122.8 . . ?
N00U C016 N00O 114.3(4) . . ?
N00U C016 H016 122.8 . . ?
N00L C017 N010 106.9(3) . . ?
N00L C017 H017 107.8 . . ?
N00L C017 C01W 115.3(3) . . ?
N010 C017 H017 107.8 . . ?
N010 C017 C01W 111.1(4) . . ?
C01W C017 H017 107.8 . . ?
N00I C018 N00U 109.6(3) . . ?
N00I C018 H018 107.8 . . ?
N00I C018 C01F 114.2(4) . . ?
N00U C018 H018 107.8 . . ?
N00U C018 C01F 109.4(4) . . ?
C01F C018 H018 107.8 . . ?
C015 N019 C02A 127.3(4) . . ?
C01B N019 C015 104.9(4) . . ?
C01B N019 C02A 127.3(4) . . ?
C00V C01A H01A 120.4 . . ?
C020 C01A C00V 119.3(5) . . ?
C020 C01A H01A 120.4 . . ?
N00Q C01B N019 114.2(4) . . ?
N00Q C01B H01K 122.9 . . ?
N019 C01B H01K 122.9 . . ?
C012 C01C H01C 120.9 . . ?
C01O C01C C012 118.2(5) . . ?
C01O C01C H01C 120.9 . . ?
Si06 C01D Er02 132.8(2) . . ?
C011 C01E H01L 120.7 . . ?
C01M C01E C011 118.6(5) . . ?
C01M C01E H01L 120.7 . . ?
Si08 C01F H01B 107.6 . . ?
Si08 C01F H01D 107.6 . . ?
C018 C01F Si08 119.0(3) . . ?
C018 C01F H01B 107.6 . . ?
C018 C01F H01D 107.6 . . ?
H01B C01F H01D 107.0 . . ?
N00N C01G H01G 122.7 . . ?
N010 C01G N00N 114.5(4) . . ?
N010 C01G H01G 122.7 . . ?
C00Y C01H H01M 120.7 . . ?
C01T C01H C00Y 118.6(5) . . ?
C01T C01H H01M 120.7 . . ?
N00R C01I N00X 108.4(4) . . ?
N00R C01I H01P 107.5 . . ?
N00R C01I C01L 115.6(4) . . ?
N00X C01I H01P 107.5 . . ?
N00X C01I C01L 110.1(4) . . ?
C01L C01I H01P 107.5 . . ?
N00L C01J H01J 103.4 . . ?
N00L C01J C022 116.7(4) . . ?
N00L C01J C024 116.6(4) . . ?
C022 C01J H01J 103.4 . . ?
C024 C01J H01J 103.4 . . ?
C024 C01J C022 111.1(4) . . ?
C015 C01K H01S 120.2 . . ?
C02I C01K C015 119.6(5) . . ?
C02I C01K H01S 120.2 . . ?
Si09 C01L H01T 107.4 . . ?
Si09 C01L H01U 107.4 . . ?
C01I C01L Si09 119.6(4) . . ?
C01I C01L H01T 107.4 . . ?
C01I C01L H01U 107.4 . . ?
H01T C01L H01U 107.0 . . ?
C01E C01M H01V 119.5 . . ?
C01T C01M C01E 121.0(5) . . ?
C01T C01M H01V 119.5 . . ?
C00T C01N H01N 120.7 . . ?
C01R C01N C00T 118.5(5) . . ?
C01R C01N H01N 120.7 . . ?
C01C C01O H01O 119.3 . . ?
C01C C01O C01R 121.4(5) . . ?
C01R C01O H01O 119.3 . . ?
C00Z C01P H01W 120.7 . . ?
C02R C01P C00Z 118.7(5) . . ?
C02R C01P H01W 120.7 . . ?
C013 C01Q H01Q 119.4 . . ?
C013 C01Q C020 121.3(5) . . ?
C020 C01Q H01Q 119.4 . . ?
C01N C01R C01O 121.6(5) . . ?
C01N C01R H01R 119.2 . . ?
C01O C01R H01R 119.2 . . ?
H01Y C01S H 107.7 . . ?
C01U C01S H01Y 108.8 . . ?
C01U C01S H 108.8 . . ?
C01U C01S C03G 113.6(5) . . ?
C03G C01S H01Y 108.8 . . ?
C03G C01S H 108.8 . . ?
C01H C01T C01M 121.4(5) . . ?
C01H C01T H01Z 119.3 . . ?
C01M C01T H01Z 119.3 . . ?
N00P C01U C01S 110.2(4) . . ?
N00P C01U H01 106.9 . . ?
N00P C01U C035 114.8(4) . . ?
C01S C01U H01 106.9 . . ?
C01S C01U C035 110.7(5) . . ?
C035 C01U H01 106.9 . . ?
O00D C01V H01E 110.4 . . ?
O00D C01V H01F 110.4 . . ?
O00D C01V C03H 106.4(5) . . ?
H01E C01V H01F 108.6 . . ?
C03H C01V H01E 110.4 . . ?
C03H C01V H01F 110.4 . . ?
Si07 C01W H01H 107.9 . . ?
Si07 C01W H01I 107.9 . . ?
C017 C01W Si07 117.7(3) . . ?
C017 C01W H01H 107.9 . . ?
C017 C01W H01I 107.9 . . ?
H01H C01W H01I 107.2 . . ?
N00I C01X H01X 107.4 . . ?
N00I C01X C023 110.6(4) . . ?
N00I C01X C02E 114.8(4) . . ?
C023 C01X H01X 107.4 . . ?
C023 C01X C02E 108.9(4) . . ?
C02E C01X H01X 107.4 . . ?
Si0C C01Y Er04 135.9(3) . . ?
Si05 C01Z Er01 132.6(3) . . ?
C01A C020 C01Q 120.6(5) . . ?
C01A C020 H020 119.7 . . ?
C01Q C020 H020 119.7 . . ?
O00M C021 H9AA 110.4 . . ?
O00M C021 HA 110.4 . . ?
H9AA C021 HA 108.6 . . ?
C040 C021 O00M 106.5(5) . . ?
C040 C021 H9AA 110.4 . . ?
C040 C021 HA 110.4 . . ?
C01J C022 H02A 109.0 . . ?
C01J C022 H02B 109.0 . . ?
C01J C022 C02Q 112.9(5) . . ?
H02A C022 H02B 107.8 . . ?
C02Q C022 H02A 109.0 . . ?
C02Q C022 H02B 109.0 . . ?
C01X C023 H02C 108.6 . . ?
C01X C023 H02D 108.6 . . ?
C01X C023 C02L 114.6(5) . . ?
H02C C023 H02D 107.6 . . ?
C02L C023 H02C 108.6 . . ?
C02L C023 H02D 108.6 . . ?
C01J C024 H02E 108.9 . . ?
C01J C024 H02F 108.9 . . ?
C01J C024 C033 113.4(5) . . ?
H02E C024 H02F 107.7 . . ?
C033 C024 H02E 108.9 . . ?
C033 C024 H02F 108.9 . . ?
Si0A C025 Er03 132.1(3) . . ?
Si0B C026 H0BA 107.8 . . ?
Si0B C026 HB 107.8 . . ?
H0BA C026 HB 107.2 . . ?
C02A C026 Si0B 117.9(3) . . ?
C02A C026 H0BA 107.8 . . ?
C02A C026 HB 107.8 . . ?
Si07 C027 H02G 109.5 . . ?
Si07 C027 H02H 109.5 . . ?
Si07 C027 H02I 109.5 . . ?
H02G C027 H02H 109.5 . . ?
H02G C027 H02I 109.5 . . ?
H02H C027 H02I 109.5 . . ?
O00D C028 H02J 111.0 . . ?
O00D C028 H02K 111.0 . . ?
O00D C028 H02L 110.1 . . ?
O00D C028 H02M 110.1 . . ?
O00D C028 C03X 103.6(5) . . ?
O00D C028 C0AA 108.1(9) . . ?
H02J C028 H02K 109.0 . . ?
H02L C028 H02M 108.4 . . ?
C03X C028 H02J 111.0 . . ?
C03X C028 H02K 111.0 . . ?
C0AA C028 H02L 110.1 . . ?
C0AA C028 H02M 110.1 . . ?
Si09 C029 H1BA 109.5 . . ?
Si09 C029 HC 109.5 . . ?
Si09 C029 HD 109.5 . . ?
H1BA C029 HC 109.5 . . ?
H1BA C029 HD 109.5 . . ?
HC C029 HD 109.5 . . ?
N00P C02A N019 108.8(4) . . ?
N00P C02A C026 114.3(4) . . ?
N00P C02A H2BA 107.7 . . ?
N019 C02A C026 110.4(4) . . ?
N019 C02A H2BA 107.7 . . ?
C026 C02A H2BA 107.7 . . ?
H02N C02B H02O 107.9 . . ?
C02L C02B H02N 109.2 . . ?
C02L C02B H02O 109.2 . . ?
C02L C02B C02T 111.8(5) . . ?
C02T C02B H02N 109.2 . . ?
C02T C02B H02O 109.2 . . ?
O00G C02C H02P 110.2 . . ?
O00G C02C H02Q 110.2 . . ?
O00G C02C C043 107.4(5) . . ?
H02P C02C H02Q 108.5 . . ?
C043 C02C H02P 110.2 . . ?
C043 C02C H02Q 110.2 . . ?
Si06 C02D H02R 109.5 . . ?
Si06 C02D H02S 109.5 . . ?
Si06 C02D H02T 109.5 . . ?
H02R C02D H02S 109.5 . . ?
H02R C02D H02T 109.5 . . ?
H02S C02D H02T 109.5 . . ?
C01X C02E H02U 108.7 . . ?
C01X C02E H02V 108.7 . . ?
H02U C02E H02V 107.6 . . ?
C02T C02E C01X 114.4(5) . . ?
C02T C02E H02U 108.7 . . ?
C02T C02E H02V 108.7 . . ?
O00H C02F H3BA 110.4 . . ?
O00H C02F HE 110.4 . . ?
O00H C02F C03N 106.7(5) . . ?
H3BA C02F HE 108.6 . . ?
C03N C02F H3BA 110.4 . . ?
C03N C02F HE 110.4 . . ?
O00E C02G H4BA 110.8 . . ?
O00E C02G HF 110.8 . . ?
O00E C02G C03Y 104.8(5) . . ?
H4BA C02G HF 108.9 . . ?
C03Y C02G H4BA 110.8 . . ?
C03Y C02G HF 110.8 . . ?
O00J C02H H02Y 110.0 . . ?
O00J C02H HG 110.0 . . ?
O00J C02H H02W 111.0 . . ?
O00J C02H H02X 111.0 . . ?
O00J C02H C3A 108.7(7) . . ?
H02Y C02H HG 108.3 . . ?
H02W C02H H02X 109.0 . . ?
C3 C02H O00J 104.0(10) . . ?
C3 C02H H02W 111.0 . . ?
C3 C02H H02X 111.0 . . ?
C3A C02H H02Y 110.0 . . ?
C3A C02H HG 110.0 . . ?
C01K C02I H5BA 119.8 . . ?
C01K C02I C02R 120.4(5) . . ?
C02R C02I H5BA 119.8 . . ?
O00K C02J H02Z 110.0 . . ?
O00K C02J HH 110.0 . . ?
O00K C02J C03O 108.5(5) . . ?
H02Z C02J HH 108.4 . . ?
C03O C02J H02Z 110.0 . . ?
C03O C02J HH 110.0 . . ?
O00J C02K H02 109.1 . . ?
O00J C02K HI 109.1 . . ?
O00J C02K HJ 111.3 . . ?
O00J C02K HK 111.3 . . ?
O00J C02K C047 112.5(11) . . ?
O00J C02K C0 102.4(9) . . ?
H02 C02K HI 107.8 . . ?
HJ C02K HK 109.2 . . ?
C047 C02K H02 109.1 . . ?
C047 C02K HI 109.1 . . ?
C0 C02K HJ 111.3 . . ?
C0 C02K HK 111.3 . . ?
C023 C02L H0AA 109.2 . . ?
C023 C02L HL 109.2 . . ?
C02B C02L C023 112.2(4) . . ?
C02B C02L H0AA 109.2 . . ?
C02B C02L HL 109.2 . . ?
H0AA C02L HL 107.9 . . ?
Si0B C02M H6BA 109.5 . . ?
Si0B C02M HM 109.5 . . ?
Si0B C02M HN 109.5 . . ?
H6BA C02M HM 109.5 . . ?
H6BA C02M HN 109.5 . . ?
HM C02M HN 109.5 . . ?
Si06 C02N H1AA 109.5 . . ?
Si06 C02N HO 109.5 . . ?
Si06 C02N HP 109.5 . . ?
H1AA C02N HO 109.5 . . ?
H1AA C02N HP 109.5 . . ?
HO C02N HP 109.5 . . ?
N00R C02O H7BA 108.3 . . ?
N00R C02O C037 108.8(4) . . ?
C032 C02O N00R 113.6(4) . . ?
C032 C02O H7BA 108.3 . . ?
C032 C02O C037 109.4(5) . . ?
C037 C02O H7BA 108.3 . . ?
O00F C02P H8BA 110.6 . . ?
O00F C02P HQ 110.6 . . ?
O00F C02P C03S 105.5(5) . . ?
H8BA C02P HQ 108.8 . . ?
C03S C02P H8BA 110.6 . . ?
C03S C02P HQ 110.6 . . ?
C022 C02Q H2AA 109.3 . . ?
C022 C02Q HR 109.3 . . ?
C022 C02Q C034 111.4(5) . . ?
H2AA C02Q HR 108.0 . . ?
C034 C02Q H2AA 109.3 . . ?
C034 C02Q HR 109.3 . . ?
C01P C02R C02I 121.5(5) . . ?
C01P C02R H9BA 119.3 . . ?
C02I C02R H9BA 119.3 . . ?
O00F C02S H0CA 109.9 . . ?
O00F C02S HS 109.9 . . ?
O00F C02S HT 110.6 . . ?
O00F C02S HU 110.6 . . ?
O00F C02S C041 108.9(11) . . ?
O00F C02S C1 105.7(11) . . ?
H0CA C02S HS 108.3 . . ?
HT C02S HU 108.7 . . ?
C041 C02S H0CA 109.9 . . ?
C041 C02S HS 109.9 . . ?
C1 C02S HT 110.6 . . ?
C1 C02S HU 110.6 . . ?
C02B C02T C02E 111.4(5) . . ?
C02B C02T H3AA 109.3 . . ?
C02B C02T HV 109.3 . . ?
C02E C02T H3AA 109.3 . . ?
C02E C02T HV 109.3 . . ?
H3AA C02T HV 108.0 . . ?
O00M C02U H1CA 110.7 . . ?
O00M C02U HW 110.7 . . ?
O00M C02U C042 105.3(5) . . ?
H1CA C02U HW 108.8 . . ?
C042 C02U H1CA 110.7 . . ?
C042 C02U HW 110.7 . . ?
H2CA C02V HX 107.8 . . ?
C03E C02V H2CA 109.1 . . ?
C03E C02V HX 109.1 . . ?
C03J C02V H2CA 109.1 . . ?
C03J C02V HX 109.1 . . ?
C03J C02V C03E 112.6(6) . . ?
O00H C02W H3CA 111.0 . . ?
O00H C02W HY 111.0 . . ?
O00H C02W C03I 103.8(5) . . ?
H3CA C02W HY 109.0 . . ?
C03I C02W H3CA 111.0 . . ?
C03I C02W HY 111.0 . . ?
Si05 C02X H4AA 109.5 . . ?
Si05 C02X HZ 109.5 . . ?
Si05 C02X H6EA 109.5 . . ?
H4AA C02X HZ 109.5 . . ?
H4AA C02X H6EA 109.5 . . ?
HZ C02X H6EA 109.5 . . ?
Si0A C02Y H4CA 109.5 . . ?
Si0A C02Y H7EA 109.5 . . ?
Si0A C02Y H8EA 109.5 . . ?
H4CA C02Y H7EA 109.5 . . ?
H4CA C02Y H8EA 109.5 . . ?
H7EA C02Y H8EA 109.5 . . ?
Si09 C02Z H5CA 109.5 . . ?
Si09 C02Z H9EA 109.5 . . ?
Si09 C02Z H0FA 109.5 . . ?
H5CA C02Z H9EA 109.5 . . ?
H5CA C02Z H0FA 109.5 . . ?
H9EA C02Z H0FA 109.5 . . ?
O00G C030 H03A 110.6 . . ?
O00G C030 H03B 110.6 . . ?
O00G C030 C046 105.9(5) . . ?
H03A C030 H03B 108.7 . . ?
C046 C030 H03A 110.6 . . ?
C046 C030 H03B 110.6 . . ?
Si08 C031 H03C 109.5 . . ?
Si08 C031 H03D 109.5 . . ?
Si08 C031 H03E 109.5 . . ?
H03C C031 H03D 109.5 . . ?
H03C C031 H03E 109.5 . . ?
H03D C031 H03E 109.5 . . ?
C02O C032 H6CA 108.9 . . ?
C02O C032 H1FA 108.9 . . ?
C02O C032 C03J 113.4(5) . . ?
H6CA C032 H1FA 107.7 . . ?
C03J C032 H6CA 108.9 . . ?
C03J C032 H1FA 108.9 . . ?
C024 C033 H03F 109.4 . . ?
C024 C033 H03G 109.4 . . ?
C024 C033 C034 111.3(5) . . ?
H03F C033 H03G 108.0 . . ?
C034 C033 H03F 109.4 . . ?
C034 C033 H03G 109.4 . . ?
C02Q C034 C033 111.7(5) . . ?
C02Q C034 H03H 109.3 . . ?
C02Q C034 H03I 109.3 . . ?
C033 C034 H03H 109.3 . . ?
C033 C034 H03I 109.3 . . ?
H03H C034 H03I 107.9 . . ?
C01U C035 H7CA 109.8 . . ?
C01U C035 H2FA 109.8 . . ?
C01U C035 C03R 109.5(5) . . ?
H7CA C035 H2FA 108.2 . . ?
C03R C035 H7CA 109.8 . . ?
C03R C035 H2FA 109.8 . . ?
O00K C036 H03J 110.9 . . ?
O00K C036 H03K 110.9 . . ?
O00K C036 C03W 104.2(6) . . ?
H03J C036 H03K 108.9 . . ?
C03W C036 H03J 110.9 . . ?
C03W C036 H03K 110.9 . . ?
C02O C037 H8CA 109.2 . . ?
C02O C037 H3FA 109.2 . . ?
H8CA C037 H3FA 107.9 . . ?
C03E C037 C02O 112.2(5) . . ?
C03E C037 H8CA 109.2 . . ?
C03E C037 H3FA 109.2 . . ?
Si08 C038 H03L 109.5 . . ?
Si08 C038 H03M 109.5 . . ?
Si08 C038 H03N 109.5 . . ?
H03L C038 H03M 109.5 . . ?
H03L C038 H03N 109.5 . . ?
H03M C038 H03N 109.5 . . ?
Si05 C039 H03O 109.5 . . ?
Si05 C039 H03P 109.5 . . ?
Si05 C039 H03Q 109.5 . . ?
H03O C039 H03P 109.5 . . ?
H03O C039 H03Q 109.5 . . ?
H03P C039 H03Q 109.5 . . ?
Si06 C03A H03R 109.5 . . ?
Si06 C03A H03S 109.5 . . ?
Si06 C03A H03T 109.5 . . ?
H03R C03A H03S 109.5 . . ?
H03R C03A H03T 109.5 . . ?
H03S C03A H03T 109.5 . . ?
Si08 C03B H03U 109.5 . . ?
Si08 C03B H03V 109.5 . . ?
Si08 C03B H03W 109.5 . . ?
H03U C03B H03V 109.5 . . ?
H03U C03B H03W 109.5 . . ?
H03V C03B H03W 109.5 . . ?
Si09 C03C H9CA 109.5 . . ?
Si09 C03C H4FA 109.5 . . ?
Si09 C03C H5FA 109.5 . . ?
H9CA C03C H4FA 109.5 . . ?
H9CA C03C H5FA 109.5 . . ?
H4FA C03C H5FA 109.5 . . ?
Si0A C03D H0DA 109.5 . . ?
Si0A C03D H6FA 109.5 . . ?
Si0A C03D H7FA 109.5 . . ?
H0DA C03D H6FA 109.5 . . ?
H0DA C03D H7FA 109.5 . . ?
H6FA C03D H7FA 109.5 . . ?
C02V C03E C037 112.0(5) . . ?
C02V C03E H1DA 109.2 . . ?
C02V C03E H8FA 109.2 . . ?
C037 C03E H1DA 109.2 . . ?
C037 C03E H8FA 109.2 . . ?
H1DA C03E H8FA 107.9 . . ?
O00E C03F H2DA 111.3 . . ?
O00E C03F H9FA 111.3 . . ?
O00E C03F H0GA 110.5 . . ?
O00E C03F H1GA 110.5 . . ?
O00E C03F C045 102.1(7) . . ?
H2DA C03F H9FA 109.2 . . ?
H0GA C03F H1GA 108.7 . . ?
C045 C03F H2DA 111.3 . . ?
C045 C03F H9FA 111.3 . . ?
C2 C03F O00E 106.2(10) . . ?
C2 C03F H0GA 110.5 . . ?
C2 C03F H1GA 110.5 . . ?
C01S C03G H3DA 109.3 . . ?
C01S C03G H2GA 109.3 . . ?
H3DA C03G H2GA 107.9 . . ?
C03Z C03G C01S 111.7(6) . . ?
C03Z C03G H3DA 109.3 . . ?
C03Z C03G H2GA 109.3 . . ?
C01V C03H H03X 110.4 . . ?
C01V C03H H03Y 110.4 . . ?
C01V C03H H3GA 110.2 . . ?
C01V C03H H4GA 110.2 . . ?
H03X C03H H03Y 108.6 . . ?
H3GA C03H H4GA 108.5 . . ?
C03X C03H C01V 106.7(6) . . ?
C03X C03H H03X 110.4 . . ?
C03X C03H H03Y 110.4 . . ?
C0AA C03H C01V 107.3(9) . . ?
C0AA C03H H3GA 110.2 . . ?
C0AA C03H H4GA 110.2 . . ?
C02W C03I H4DA 110.8 . . ?
C02W C03I H5GA 110.8 . . ?
H4DA C03I H5GA 108.9 . . ?
C03N C03I C02W 104.8(5) . . ?
C03N C03I H4DA 110.8 . . ?
C03N C03I H5GA 110.8 . . ?
C02V C03J C032 113.1(6) . . ?
C02V C03J H5DA 109.0 . . ?
C02V C03J H6GA 109.0 . . ?
C032 C03J H5DA 109.0 . . ?
C032 C03J H6GA 109.0 . . ?
H5DA C03J H6GA 107.8 . . ?
Si0C C03K H6DA 109.5 . . ?
Si0C C03K H7GA 109.5 . . ?
Si0C C03K H8GA 109.5 . . ?
H6DA C03K H7GA 109.5 . . ?
H6DA C03K H8GA 109.5 . . ?
H7GA C03K H8GA 109.5 . . ?
Si05 C03L H03Z 109.5 . . ?
Si05 C03L H9GA 109.5 . . ?
Si05 C03L H0HA 109.5 . . ?
H03Z C03L H9GA 109.5 . . ?
H03Z C03L H0HA 109.5 . . ?
H9GA C03L H0HA 109.5 . . ?
Si0B C03M H7DA 109.5 . . ?
Si0B C03M H1HA 109.5 . . ?
Si0B C03M H2HA 109.5 . . ?
H7DA C03M H1HA 109.5 . . ?
H7DA C03M H2HA 109.5 . . ?
H1HA C03M H2HA 109.5 . . ?
C02F C03N C03I 103.3(5) . . ?
C02F C03N H8DA 111.1 . . ?
C02F C03N H3HA 111.1 . . ?
C03I C03N H8DA 111.1 . . ?
C03I C03N H3HA 111.1 . . ?
H8DA C03N H3HA 109.1 . . ?
C02J C03O H03 111.1 . . ?
C02J C03O H4HA 111.1 . . ?
H03 C03O H4HA 109.1 . . ?
C03W C03O C02J 103.3(5) . . ?
C03W C03O H03 111.1 . . ?
C03W C03O H4HA 111.1 . . ?
Si07 C03P H5AA 109.5 . . ?
Si07 C03P H5HA 109.5 . . ?
Si07 C03P H6HA 109.5 . . ?
H5AA C03P H5HA 109.5 . . ?
H5AA C03P H6HA 109.5 . . ?
H5HA C03P H6HA 109.5 . . ?
Si07 C03Q H6AA 109.5 . . ?
Si07 C03Q H7HA 109.5 . . ?
Si07 C03Q H8HA 109.5 . . ?
H6AA C03Q H7HA 109.5 . . ?
H6AA C03Q H8HA 109.5 . . ?
H7HA C03Q H8HA 109.5 . . ?
C035 C03R H9DA 109.9 . . ?
C035 C03R H9HA 109.9 . . ?
H9DA C03R H9HA 108.3 . . ?
C03Z C03R C035 108.8(6) . . ?
C03Z C03R H9DA 109.9 . . ?
C03Z C03R H9HA 109.9 . . ?
C02P C03S H0EA 111.4 . . ?
C02P C03S H0IA 111.4 . . ?
C02P C03S H1IA 110.3 . . ?
C02P C03S H2IA 110.3 . . ?
C02P C03S C041 102.1(13) . . ?
C02P C03S C1 107.2(9) . . ?
H0EA C03S H0IA 109.2 . . ?
H1IA C03S H2IA 108.5 . . ?
C041 C03S H0EA 111.4 . . ?
C041 C03S H0IA 111.4 . . ?
C1 C03S H1IA 110.3 . . ?
C1 C03S H2IA 110.3 . . ?
Si0C C03T H1EA 109.5 . . ?
Si0C C03T H3IA 109.5 . . ?
Si0C C03T H4IA 109.5 . . ?
H1EA C03T H3IA 109.5 . . ?
H1EA C03T H4IA 109.5 . . ?
H3IA C03T H4IA 109.5 . . ?
Si0B C03U H2EA 109.5 . . ?
Si0B C03U H5IA 109.5 . . ?
Si0B C03U H6IA 109.5 . . ?
H2EA C03U H5IA 109.5 . . ?
H2EA C03U H6IA 109.5 . . ?
H5IA C03U H6IA 109.5 . . ?
Si0A C03V H3EA 109.5 . . ?
Si0A C03V H7IA 109.5 . . ?
Si0A C03V H8IA 109.5 . . ?
H3EA C03V H7IA 109.5 . . ?
H3EA C03V H8IA 109.5 . . ?
H7IA C03V H8IA 109.5 . . ?
C036 C03W H7AA 110.0 . . ?
C036 C03W H9IA 110.0 . . ?
C03O C03W C036 108.7(6) . . ?
C03O C03W H7AA 110.0 . . ?
C03O C03W H9IA 110.0 . . ?
H7AA C03W H9IA 108.3 . . ?
C028 C03X H8AA 111.0 . . ?
C028 C03X H0JA 111.0 . . ?
C03H C03X C028 103.6(7) . . ?
C03H C03X H8AA 111.0 . . ?
C03H C03X H0JA 111.0 . . ?
H8AA C03X H0JA 109.0 . . ?
C02G C03Y H1JA 110.1 . . ?
C02G C03Y H2JA 110.1 . . ?
C02G C03Y H4EA 110.9 . . ?
C02G C03Y H3JA 110.9 . . ?
C02G C03Y C2 107.9(8) . . ?
H1JA C03Y H2JA 108.4 . . ?
H4EA C03Y H3JA 108.9 . . ?
C045 C03Y C02G 104.4(8) . . ?
C045 C03Y H4EA 110.9 . . ?
C045 C03Y H3JA 110.9 . . ?
C2 C03Y H1JA 110.1 . . ?
C2 C03Y H2JA 110.1 . . ?
C03G C03Z C03R 108.4(7) . . ?
C03G C03Z H5EA 110.0 . . ?
C03G C03Z H4JA 110.0 . . ?
C03R C03Z H5EA 110.0 . . ?
C03R C03Z H4JA 110.0 . . ?
H5EA C03Z H4JA 108.4 . . ?
C021 C040 H04G 110.3 . . ?
C021 C040 H04H 110.3 . . ?
H04G C040 H04H 108.5 . . ?
C042 C040 C021 107.2(6) . . ?
C042 C040 H04G 110.3 . . ?
C042 C040 H04H 110.3 . . ?
C02S C041 C03S 103.6(15) . . ?
C02S C041 H04I 111.0 . . ?
C02S C041 H04J 111.0 . . ?
C03S C041 H04I 111.0 . . ?
C03S C041 H04J 111.0 . . ?
H04I C041 H04J 109.0 . . ?
C02U C042 H04K 110.0 . . ?
C02U C042 H04L 110.0 . . ?
C040 C042 C02U 108.6(6) . . ?
C040 C042 H04K 110.0 . . ?
C040 C042 H04L 110.0 . . ?
H04K C042 H04L 108.3 . . ?
C02C C043 H04A 110.1 . . ?
C02C C043 H04B 110.1 . . ?
H04A C043 H04B 108.5 . . ?
C046 C043 C02C 107.8(6) . . ?
C046 C043 H04A 110.1 . . ?
C046 C043 H04B 110.1 . . ?
Si0C C044 H04M 109.5 . . ?
Si0C C044 H04N 109.5 . . ?
Si0C C044 H04O 109.5 . . ?
H04M C044 H04N 109.5 . . ?
H04M C044 H04O 109.5 . . ?
H04N C044 H04O 109.5 . . ?
C03F C045 H04P 110.7 . . ?
C03F C045 H04Q 110.7 . . ?
C03Y C045 C03F 105.3(10) . . ?
C03Y C045 H04P 110.7 . . ?
C03Y C045 H04Q 110.7 . . ?
H04P C045 H04Q 108.8 . . ?
C030 C046 H04C 109.7 . . ?
C030 C046 H04D 109.7 . . ?
C043 C046 C030 109.7(6) . . ?
C043 C046 H04C 109.7 . . ?
C043 C046 H04D 109.7 . . ?
H04C C046 H04D 108.2 . . ?
C02K C047 H04E 113.7 . . ?
C02K C047 H04F 113.7 . . ?
C02K C047 C3 89.8(16) . . ?
H04E C047 H04F 110.9 . . ?
C3 C047 H04E 113.7 . . ?
C3 C047 H04F 113.7 . . ?
C02H C3 C047 91.6(17) . . ?
C02H C3 H3A 113.4 . . ?
C02H C3 H3B 113.4 . . ?
C047 C3 H3A 113.4 . . ?
C047 C3 H3B 113.4 . . ?
H3A C3 H3B 110.7 . . ?
C02H C3A H3AB 112.8 . . ?
C02H C3A H3AC 112.8 . . ?
C02H C3A C0 94.4(15) . . ?
H3AB C3A H3AC 110.3 . . ?
C0 C3A H3AB 112.8 . . ?
C0 C3A H3AC 112.8 . . ?
C02K C0 C3A 95.2(15) . . ?
C02K C0 H0A 112.7 . . ?
C02K C0 H0B 112.7 . . ?
C3A C0 H0A 112.7 . . ?
C3A C0 H0B 112.7 . . ?
H0A C0 H0B 110.2 . . ?
C028 C0AA H0AB 110.8 . . ?
C028 C0AA H0AC 110.8 . . ?
C03H C0AA C028 105.0(13) . . ?
C03H C0AA H0AB 110.8 . . ?
C03H C0AA H0AC 110.8 . . ?
H0AB C0AA H0AC 108.8 . . ?
C02S C1 C03S 104.4(14) . . ?
C02S C1 H1A 110.9 . . ?
C02S C1 H1B 110.9 . . ?
C03S C1 H1A 110.9 . . ?
C03S C1 H1B 110.9 . . ?
H1A C1 H1B 108.9 . . ?
C03F C2 C03Y 104.4(14) . . ?
C03F C2 H2A 110.9 . . ?
C03F C2 H2B 110.9 . . ?
C03Y C2 H2A 110.9 . . ?
C03Y C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er01 O00D C01V C03H 171.4(4) . . . . ?
Er01 O00D C028 C03X 167.1(7) . . . . ?
Er01 O00D C028 C0AA -158.9(12) . . . . ?
Er01 O00J C02H C3 132.3(14) . . . . ?
Er01 O00J C02H C3A 179.6(14) . . . . ?
Er01 O00J C02K C047 -175.1(17) . . . . ?
Er01 O00J C02K C0 -141.3(12) . . . . ?
Er01 N00L C017 N010 -8.9(5) . . . . ?
Er01 N00L C017 C01W 115.2(4) . . . . ?
Er01 N00L C01J C022 132.8(4) . . . . ?
Er01 N00L C01J C024 -92.6(5) . . . . ?
Er01 N00O C012 C00T 170.8(3) . . . . ?
Er01 N00O C012 C01C -8.4(7) . . . . ?
Er01 N00O C016 N00U -171.1(3) . . . . ?
Er02 O00G C02C C043 177.2(6) . . . . ?
Er02 O00G C030 C046 -174.4(6) . . . . ?
Er02 N00I C018 N00U -1.9(5) . . . . ?
Er02 N00I C018 C01F 121.3(4) . . . . ?
Er02 N00I C01X C023 -1.4(5) . . . . ?
Er02 N00I C01X C02E 122.3(4) . . . . ?
Er02 O00K C02J C03O 154.5(4) . . . . ?
Er02 O00K C036 C03W -173.3(5) . . . . ?
Er02 N00N C00W C00V 177.6(3) . . . . ?
Er02 N00N C00W C013 -0.3(6) . . . . ?
Er02 N00N C01G N010 -177.4(3) . . . . ?
Er03 O00H C02F C03N -159.2(4) . . . . ?
Er03 O00H C02W C03I -178.2(4) . . . . ?
Er03 O00M C021 C040 167.8(5) . . . . ?
Er03 O00M C02U C042 -178.0(5) . . . . ?
Er03 N00Q C00Z C015 -176.5(3) . . . . ?
Er03 N00Q C00Z C01P 1.5(7) . . . . ?
Er03 N00Q C01B N019 176.1(3) . . . . ?
Er03 N00R C01I N00X -8.0(5) . . . . ?
Er03 N00R C01I C01L -132.2(4) . . . . ?
Er03 N00R C02O C032 -119.7(5) . . . . ?
Er03 N00R C02O C037 2.5(6) . . . . ?
Er04 O00E C02G C03Y 169.3(5) . . . . ?
Er04 O00E C03F C045 170.3(10) . . . . ?
Er04 O00E C03F C2 -157.3(15) . . . . ?
Er04 O00F C02P C03S -139.8(5) . . . . ?
Er04 O00F C02S C041 160(2) . . . . ?
Er04 O00F C02S C1 134(2) . . . . ?
Er04 N00P C01U C01S 0.2(7) . . . . ?
Er04 N00P C01U C035 -125.7(5) . . . . ?
Er04 N00P C02A N019 4.6(5) . . . . ?
Er04 N00P C02A C026 -119.3(4) . . . . ?
Er04 N00S C00Y C011 -178.5(3) . . . . ?
Er04 N00S C00Y C01H 0.6(7) . . . . ?
Er04 N00S C014 N00X 178.0(3) . . . . ?
Si0B C026 C02A N00P -159.3(3) . . . . ?
Si0B C026 C02A N019 77.6(4) . . . . ?
O00D C01V C03H C03X 13.5(10) . . . . ?
O00D C01V C03H C0AA -23.0(14) . . . . ?
O00D C028 C03X C03H 36.5(12) . . . . ?
O00D C028 C0AA C03H -20(2) . . . . ?
O00E C02G C03Y C045 38.8(15) . . . . ?
O00E C02G C03Y C2 4.0(17) . . . . ?
O00E C03F C045 C03Y 25.8(18) . . . . ?
O00E C03F C2 C03Y -27(2) . . . . ?
O00F C02P C03S C041 -37.0(19) . . . . ?
O00F C02P C03S C1 -13(2) . . . . ?
O00F C02S C041 C03S -14(3) . . . . ?
O00F C02S C1 C03S 25(3) . . . . ?
O00G C02C C043 C046 -2.3(11) . . . . ?
O00G C030 C046 C043 -5.6(11) . . . . ?
O00H C02F C03N C03I -22.7(7) . . . . ?
O00H C02W C03I C03N -31.9(7) . . . . ?
N00I C018 C01F Si08 163.5(3) . . . . ?
N00I C01X C023 C02L 177.6(4) . . . . ?
N00I C01X C02E C02T -175.9(5) . . . . ?
O00J C02H C3 C047 54.5(17) . . . . ?
O00J C02H C3A C0 -35(2) . . . . ?
O00J C02K C047 C3 30(2) . . . . ?
O00J C02K C0 C3A -51.7(19) . . . . ?
O00K C02J C03O C03W 19.7(8) . . . . ?
O00K C036 C03W C03O 25.3(10) . . . . ?
N00L C017 C01W Si07 159.1(3) . . . . ?
N00L C01J C022 C02Q -169.9(4) . . . . ?
N00L C01J C024 C033 170.3(5) . . . . ?
O00M C021 C040 C042 18.4(10) . . . . ?
O00M C02U C042 C040 8.6(10) . . . . ?
N00N C00W C013 C01Q 178.1(4) . . . . ?
N00O C012 C01C C01O 178.1(5) . . . . ?
N00P C01U C035 C03R -177.5(6) . . . . ?
N00Q C00Z C015 N019 2.0(5) . . . . ?
N00Q C00Z C015 C01K 179.7(4) . . . . ?
N00Q C00Z C01P C02R -178.0(5) . . . . ?
N00R C01I C01L Si09 -171.1(3) . . . . ?
N00R C02O C032 C03J 175.4(5) . . . . ?
N00R C02O C037 C03E -177.8(5) . . . . ?
N00S C00Y C011 N00X 2.3(5) . . . . ?
N00S C00Y C011 C01E 179.6(4) . . . . ?
N00S C00Y C01H C01T -178.9(5) . . . . ?
C00T N00U C016 N00O 1.0(5) . . . . ?
C00T N00U C018 N00I -127.6(5) . . . . ?
C00T N00U C018 C01F 106.4(5) . . . . ?
C00T C012 C01C C01O -1.1(7) . . . . ?
C00T C01N C01R C01O -0.3(8) . . . . ?
N00U C00T C012 N00O -1.1(5) . . . . ?
N00U C00T C012 C01C 178.2(4) . . . . ?
N00U C00T C01N C01R -176.6(5) . . . . ?
N00U C018 C01F Si08 -73.2(5) . . . . ?
C00V C00W C013 C01Q 0.3(6) . . . . ?
C00V N010 C017 N00L -111.8(4) . . . . ?
C00V N010 C017 C01W 121.6(4) . . . . ?
C00V N010 C01G N00N 0.3(5) . . . . ?
C00V C01A C020 C01Q 0.0(7) . . . . ?
C00W N00N C01G N010 -0.9(5) . . . . ?
C00W C00V N010 C017 -179.2(4) . . . . ?
C00W C00V N010 C01G 0.4(4) . . . . ?
C00W C00V C01A C020 0.3(7) . . . . ?
C00W C013 C01Q C020 0.0(7) . . . . ?
N00X C011 C01E C01M 176.2(5) . . . . ?
N00X C01I C01L Si09 65.7(5) . . . . ?
C00Y N00S C014 N00X 2.2(5) . . . . ?
C00Y C011 C01E C01M -0.2(7) . . . . ?
C00Y C01H C01T C01M -0.9(8) . . . . ?
C00Z N00Q C01B N019 1.2(5) . . . . ?
C00Z C015 N019 C01B -1.2(5) . . . . ?
C00Z C015 N019 C02A 171.4(4) . . . . ?
C00Z C015 C01K C02I -1.3(7) . . . . ?
C00Z C01P C02R C02I -1.4(8) . . . . ?
N010 C00V C00W N00N -1.0(5) . . . . ?
N010 C00V C00W C013 177.1(4) . . . . ?
N010 C00V C01A C020 -176.5(5) . . . . ?
N010 C017 C01W Si07 -79.1(4) . . . . ?
C011 N00X C014 N00S -0.9(5) . . . . ?
C011 N00X C01I N00R 133.3(5) . . . . ?
C011 N00X C01I C01L -99.3(5) . . . . ?
C011 C00Y C01H C01T 0.1(7) . . . . ?
C011 C01E C01M C01T -0.6(8) . . . . ?
C012 N00O C016 N00U -1.7(5) . . . . ?
C012 C00T N00U C016 0.1(5) . . . . ?
C012 C00T N00U C018 -174.1(4) . . . . ?
C012 C00T C01N C01R 0.0(7) . . . . ?
C012 C01C C01O C01R 0.7(8) . . . . ?
C013 C01Q C020 C01A -0.2(8) . . . . ?
C014 N00S C00Y C011 -2.7(5) . . . . ?
C014 N00S C00Y C01H 176.4(5) . . . . ?
C014 N00X C011 C00Y -0.8(5) . . . . ?
C014 N00X C011 C01E -177.6(5) . . . . ?
C014 N00X C01I N00R -55.2(6) . . . . ?
C014 N00X C01I C01L 72.1(6) . . . . ?
C015 C00Z C01P C02R -0.1(7) . . . . ?
C015 N019 C01B N00Q 0.0(5) . . . . ?
C015 N019 C02A N00P 120.6(5) . . . . ?
C015 N019 C02A C026 -113.2(5) . . . . ?
C015 C01K C02I C02R -0.2(8) . . . . ?
C016 N00O C012 C00T 1.7(5) . . . . ?
C016 N00O C012 C01C -177.6(5) . . . . ?
C016 N00U C018 N00I 59.4(6) . . . . ?
C016 N00U C018 C01F -66.6(6) . . . . ?
C017 N00L C01J C022 -36.7(6) . . . . ?
C017 N00L C01J C024 97.8(5) . . . . ?
C017 N010 C01G N00N 180.0(4) . . . . ?
C018 N00I C01X C023 -178.3(4) . . . . ?
C018 N00I C01X C02E -54.7(6) . . . . ?
C018 N00U C016 N00O 175.3(4) . . . . ?
N019 C015 C01K C02I 175.6(5) . . . . ?
C01A C00V C00W N00N -178.6(4) . . . . ?
C01A C00V C00W C013 -0.4(6) . . . . ?
C01A C00V N010 C017 -2.1(7) . . . . ?
C01A C00V N010 C01G 177.5(5) . . . . ?
C01B N00Q C00Z C015 -1.9(5) . . . . ?
C01B N00Q C00Z C01P 176.1(5) . . . . ?
C01B N019 C02A N00P -68.3(6) . . . . ?
C01B N019 C02A C026 57.9(6) . . . . ?
C01C C01O C01R C01N 0.0(8) . . . . ?
C01E C01M C01T C01H 1.1(8) . . . . ?
C01G N00N C00W C00V 1.2(5) . . . . ?
C01G N00N C00W C013 -176.7(4) . . . . ?
C01G N010 C017 N00L 68.6(5) . . . . ?
C01G N010 C017 C01W -58.0(6) . . . . ?
C01H C00Y C011 N00X -176.9(4) . . . . ?
C01H C00Y C011 C01E 0.4(7) . . . . ?
C01I N00R C02O C032 55.8(6) . . . . ?
C01I N00R C02O C037 177.9(4) . . . . ?
C01I N00X C011 C00Y 172.2(4) . . . . ?
C01I N00X C011 C01E -4.6(9) . . . . ?
C01I N00X C014 N00S -173.9(4) . . . . ?
C01J N00L C017 N010 159.8(4) . . . . ?
C01J N00L C017 C01W -76.2(5) . . . . ?
C01J C022 C02Q C034 -54.2(7) . . . . ?
C01J C024 C033 C034 53.0(7) . . . . ?
C01K C015 N019 C01B -178.4(5) . . . . ?
C01K C015 N019 C02A -5.7(8) . . . . ?
C01K C02I C02R C01P 1.6(9) . . . . ?
C01N C00T N00U C016 177.0(5) . . . . ?
C01N C00T N00U C018 2.8(8) . . . . ?
C01N C00T C012 N00O -178.6(4) . . . . ?
C01N C00T C012 C01C 0.7(7) . . . . ?
C01P C00Z C015 N019 -176.2(4) . . . . ?
C01P C00Z C015 C01K 1.5(7) . . . . ?
C01S C01U C035 C03R 56.9(8) . . . . ?
C01S C03G C03Z C03R -56.7(10) . . . . ?
C01U N00P C02A N019 -176.4(4) . . . . ?
C01U N00P C02A C026 59.6(5) . . . . ?
C01U C01S C03G C03Z 53.3(9) . . . . ?
C01U C035 C03R C03Z -62.1(9) . . . . ?
C01V O00D C028 C03X -28.3(8) . . . . ?
C01V O00D C028 C0AA 5.7(13) . . . . ?
C01V C03H C03X C028 -30.6(12) . . . . ?
C01V C03H C0AA C028 26(2) . . . . ?
C01X N00I C018 N00U 175.2(4) . . . . ?
C01X N00I C018 C01F -61.6(5) . . . . ?
C01X C023 C02L C02B -53.0(7) . . . . ?
C01X C02E C02T C02B 53.9(8) . . . . ?
C021 O00M C02U C042 2.9(7) . . . . ?
C021 C040 C042 C02U -16.9(11) . . . . ?
C022 C01J C024 C033 -52.7(7) . . . . ?
C022 C02Q C034 C033 53.8(7) . . . . ?
C023 C01X C02E C02T -51.3(7) . . . . ?
C024 C01J C022 C02Q 53.2(6) . . . . ?
C024 C033 C034 C02Q -53.0(7) . . . . ?
C027 Si07 C01W C017 50.6(5) . . . . ?
C028 O00D C01V C03H 10.0(6) . . . . ?
C029 Si09 C01L C01I -75.7(5) . . . . ?
C02A N00P C01U C01S -178.6(4) . . . . ?
C02A N00P C01U C035 55.5(6) . . . . ?
C02A N019 C01B N00Q -172.6(4) . . . . ?
C02C O00G C030 C046 4.1(8) . . . . ?
C02C C043 C046 C030 5.0(13) . . . . ?
C02D Si06 C01D Er02 59.7(4) . . . . ?
C02E C01X C023 C02L 50.6(6) . . . . ?
C02F O00H C02W C03I 17.8(7) . . . . ?
C02G O00E C03F C045 -1.2(11) . . . . ?
C02G O00E C03F C2 31.3(16) . . . . ?
C02G C03Y C045 C03F -39.0(18) . . . . ?
C02G C03Y C2 C03F 15(2) . . . . ?
C02H O00J C02K C047 -0.9(18) . . . . ?
C02H O00J C02K C0 32.9(13) . . . . ?
C02H C3A C0 C02K 52(2) . . . . ?
C02J O00K C036 C03W -12.2(7) . . . . ?
C02J C03O C03W C036 -27.9(10) . . . . ?
C02K O00J C02H C3 -42.4(15) . . . . ?
C02K O00J C02H C3A 4.9(16) . . . . ?
C02L C02B C02T C02E -53.3(8) . . . . ?
C02M Si0B C026 C02A -53.7(5) . . . . ?
C02N Si06 C01D Er02 -61.7(4) . . . . ?
C02O N00R C01I N00X 176.4(4) . . . . ?
C02O N00R C01I C01L 52.2(6) . . . . ?
C02O C032 C03J C02V -54.8(9) . . . . ?
C02O C037 C03E C02V 52.1(8) . . . . ?
C02P O00F C02S C041 -9(2) . . . . ?
C02P O00F C02S C1 -34(2) . . . . ?
C02P C03S C041 C02S 31(3) . . . . ?
C02P C03S C1 C02S -7(3) . . . . ?
C02S O00F C02P C03S 29.1(7) . . . . ?
C02T C02B C02L C023 53.0(7) . . . . ?
C02U O00M C021 C040 -13.2(7) . . . . ?
C02W O00H C02F C03N 3.1(6) . . . . ?
C02W C03I C03N C02F 33.6(7) . . . . ?
C02X Si05 C01Z Er01 -52.9(4) . . . . ?
C02Y Si0A C025 Er03 63.0(5) . . . . ?
C02Z Si09 C01L C01I 49.1(5) . . . . ?
C030 O00G C02C C043 -1.2(8) . . . . ?
C031 Si08 C01F C018 -59.5(5) . . . . ?
C032 C02O C037 C03E -53.1(7) . . . . ?
C035 C03R C03Z C03G 61.5(10) . . . . ?
C036 O00K C02J C03O -4.7(6) . . . . ?
C037 C02O C032 C03J 53.5(8) . . . . ?
C038 Si08 C01F C018 61.9(5) . . . . ?
C039 Si05 C01Z Er01 67.8(4) . . . . ?
C03A Si06 C01D Er02 178.4(4) . . . . ?
C03B Si08 C01F C018 -178.7(4) . . . . ?
C03C Si09 C01L C01I 164.3(4) . . . . ?
C03D Si0A C025 Er03 -58.7(5) . . . . ?
C03E C02V C03J C032 52.0(10) . . . . ?
C03F O00E C02G C03Y -21.1(7) . . . . ?
C03G C01S C01U N00P 179.2(5) . . . . ?
C03G C01S C01U C035 -52.7(8) . . . . ?
C03J C02V C03E C037 -51.7(9) . . . . ?
C03K Si0C C01Y Er04 61.3(5) . . . . ?
C03L Si05 C01Z Er01 -172.2(4) . . . . ?
C03M Si0B C026 C02A -175.5(4) . . . . ?
C03P Si07 C01W C017 169.7(4) . . . . ?
C03Q Si07 C01W C017 -70.3(5) . . . . ?
C03T Si0C C01Y Er04 -58.2(5) . . . . ?
C03U Si0B C026 C02A 68.1(5) . . . . ?
C03V Si0A C025 Er03 -178.2(5) . . . . ?
C044 Si0C C01Y Er04 -173.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1476270'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;
_audit_creation_date             2015-10-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H102 N6 O4 Si4 Y2'
_chemical_formula_sum            'C60 H102 N6 O4 Si4 Y2'
_chemical_formula_weight         1261.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7960 3.5670 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.873(3)
_cell_length_b                   15.102(2)
_cell_length_c                   30.748(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.655(11)
_cell_angle_gamma                90
_cell_volume                     7063(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1780
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52781
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.499
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7711
_reflns_number_total             13377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         13377
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+24.3504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2
 1.5 with sigma of 0.02
 C1A-C2A
 1.5 with sigma of 0.02
 C3AA-C4AA \\sim C3-C4
 with sigma of 0.02
 C3-C2AA \\sim C2AA-C3AA
 with sigma of 0.02
 C4-C1AA \\sim C1AA-C4AA
 with sigma of 0.02
 C2A-C35 \\sim C35-C2
 with sigma of 0.02
 C1-C19A \\sim C19A-C1A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(H05C)=Sof(H05D)=Sof(C06A)=Sof(H06C)=Sof(H06D)=Sof(C3B)=Sof(H3BA)=
 Sof(H3BB)=Sof(C6A)=Sof(H6A)=1-FVAR(1)
 Sof(C6B)=Sof(H6B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H05A)=Sof(H05B)=Sof(C06)=
 Sof(H06A)=Sof(H06B)=FVAR(1)
 Sof(H40C)=Sof(H40D)=Sof(H12C)=Sof(H12D)=Sof(C2X)=Sof(H2XA)=Sof(H2XB)=Sof(C1F)=
 Sof(H1FA)=Sof(H1FB)=1-FVAR(2)
 Sof(H40A)=Sof(H40B)=Sof(H12A)=Sof(H12B)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C2W)=
 Sof(H2WA)=Sof(H2WB)=FVAR(2)
 Sof(C09A)=Sof(H09D)=Sof(H09E)=Sof(H09F)=1-FVAR(3)
 Sof(C09)=Sof(H09A)=Sof(H09B)=Sof(H09C)=FVAR(3)
 Sof(C04A)=Sof(H04D)=Sof(H04E)=Sof(H04F)=1-FVAR(4)
 Sof(C04)=Sof(H04A)=Sof(H04B)=Sof(H04C)=FVAR(4)
 Sof(H16C)=Sof(H16D)=1-FVAR(5)
 Sof(H16A)=Sof(H16B)=FVAR(5)
 Sof(H1AC)=Sof(H1AD)=Sof(H2AC)=Sof(H2AD)=Sof(C3AA)=Sof(H3AC)=Sof(H3AD)=
 Sof(C4AA)=Sof(H4AC)=Sof(H4AD)=1-FVAR(6)
 Sof(H1AA)=Sof(H1AB)=Sof(H2AA)=Sof(H2AB)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=FVAR(6)
 Sof(H35C)=Sof(H35D)=Sof(H19C)=Sof(H19D)=Sof(C2A)=Sof(H2AE)=Sof(H2AF)=Sof(C1A)=
 Sof(H1AE)=Sof(H1AF)=1-FVAR(7)
 Sof(H35A)=Sof(H35B)=Sof(H19A)=Sof(H19B)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C16(H16), C20(H20), C6B(H6B), C6A(H6A)
6.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C29(H29A,H29B), C30(H30A,H30B), C22(H22A,H22B), C40(H40A,
 H40B), C40(H40C,H40D), C35(H35A,H35B), C35(H35C,H35D), C0(H0A,H0B), C19A(H19A,
 H19B), C19A(H19C,H19D), C18A(H18A,H18B), C17A(H17A,H17B), C16A(H16A,H16B),
 C16A(H16C,H16D), C15A(H15A,H15B), C12H(H12A,H12B), C12H(H12C,H12D), C11A(H11A,
 H11B), C4A(H4AA,H4AB), C3A(H3AA,H3AB), C1E(H1EA,H1EB), C05(H05A,H05B),
 C05(H05C,H05D), C2W(H2WA,H2WB), C06(H06A,H06B), C06A(H06C,H06D), C3B(H3BA,
 H3BB), C2X(H2XA,H2XB), C1F(H1FA,H1FB), C1AA(H1AA,H1AB), C1AA(H1AC,H1AD),
 C2AA(H2AA,H2AB), C2AA(H2AC,H2AD), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B),
 C2(H2A,H2B), C3AA(H3AC,H3AD), C4AA(H4AC,H4AD), C2A(H2AE,H2AF), C1A(H1AE,H1AF)
6.c Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C17(H17), C41(H41), C27(H27), C25(H25), C31(H31), C34(H34),
 C32(H32), C26(H26), C33(H33)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C14A(H14A,H14B,H14C), C12A(H12E,H12F,H12G), C10A(H10A,
 H10B,H10C), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC),
 C01(H01A,H01B,H01C), C08(H08A,H08B,H08C), C02(H02A,H02B,H02C), C04(H04A,H04B,
 H04C), C09(H09A,H09B,H09C), C09A(H09D,H09E,H09F), C04A(H04D,H04E,H04F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si6 Si 0.12992(18) 0.0713(3) 0.41569(9) 0.1094(13) Uani 1 1 d . U . . .
Si3 Si 0.05979(19) -0.0507(2) 0.12938(10) 0.0808(8) Uani 1 1 d . U . . .
Si4 Si 0.2452(2) 0.5388(2) 0.17994(17) 0.1162(13) Uani 1 1 d . U . . .
Y2 Y 0.17638(4) 0.15906(5) 0.20752(2) 0.0464(2) Uani 1 1 d . U . . .
Si1 Si 0.66021(14) 0.34032(16) 0.46241(9) 0.0610(6) Uani 1 1 d . U . . .
Y1 Y 0.41316(4) 0.27450(4) 0.38665(2) 0.03914(19) Uani 1 1 d . U . . .
O1 O 0.0737(3) 0.2253(4) 0.23269(18) 0.0580(10) Uani 1 1 d . U . . .
O2 O 0.3232(3) 0.4033(3) 0.36730(18) 0.0561(10) Uani 1 1 d . U . . .
N4 N 0.3514(4) 0.2285(4) 0.4334(2) 0.0488(9) Uani 1 1 d . U . . .
N6 N 0.3801(3) 0.2914(4) 0.3036(2) 0.0449(10) Uani 1 1 d . U . . .
O5 O 0.2906(3) 0.0955(4) 0.19368(17) 0.0624(12) Uani 1 1 d . U . . .
N3 N 0.2390(4) 0.1123(4) 0.28940(19) 0.0445(10) Uani 1 1 d . U . . .
O7 O 0.4923(3) 0.1448(3) 0.39291(16) 0.0482(10) Uani 1 1 d . U . . .
N8 N 0.2818(4) 0.1173(4) 0.37165(19) 0.0461(11) Uani 1 1 d . U . . .
C28 C 0.4351(4) 0.2896(4) 0.2806(2) 0.0390(12) Uani 1 1 d . U . . .
C10 C 0.3873(4) 0.3053(4) 0.2307(2) 0.0406(12) Uani 1 1 d . U . . .
C0AA C 0.2504(4) 0.1632(4) 0.3294(2) 0.0394(13) Uani 1 1 d . U . . .
H0AA H 0.2377 0.2234 0.3274 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2918(4) 0.0283(4) 0.3588(2) 0.0385(11) Uani 1 1 d . U . . .
N13 N 0.2985(4) 0.3206(4) 0.2225(2) 0.0494(12) Uani 1 1 d . U . . .
C14 C 0.2921(5) 0.1522(6) 0.4202(2) 0.0509(13) Uani 1 1 d . U . . .
H14 H 0.3202 0.1058 0.4443 0.061 Uiso 1 1 calc R . . . .
C15 C 0.2625(4) 0.0291(4) 0.3083(2) 0.0368(11) Uani 1 1 d . U . . .
C16 C 0.2222(4) 0.3465(5) 0.1761(3) 0.0540(11) Uani 1 1 d . U . . .
H16 H 0.2442 0.3538 0.1516 0.065 Uiso 1 1 calc R . . . .
C17 C 0.2993(4) 0.3101(4) 0.2669(2) 0.0404(13) Uani 1 1 d . U . . .
H17 H 0.2488 0.3153 0.2719 0.048 Uiso 1 1 calc R . . . .
N5 N 0.1572(4) 0.2737(5) 0.1603(2) 0.0645(11) Uani 1 1 d . U . . .
C19 C 0.0723(5) 0.0408(6) 0.1720(3) 0.0646(14) Uani 1 1 d . U . . .
C20 C 0.3685(5) 0.2680(5) 0.4805(2) 0.0519(14) Uani 1 1 d . U . . .
H20 H 0.3130 0.2913 0.4788 0.062 Uiso 1 1 calc R . . . .
C41 C 0.5275(4) 0.2788(5) 0.3015(3) 0.0506(15) Uani 1 1 d . U . . .
H41 H 0.5598 0.2695 0.3344 0.061 Uiso 1 1 calc R . . . .
C27 C 0.4311(5) 0.3089(5) 0.2011(3) 0.0523(16) Uani 1 1 d . U . . .
H27 H 0.4001 0.3193 0.1681 0.063 Uiso 1 1 calc R . . . .
C24 C 0.5440(5) 0.3657(5) 0.4206(3) 0.0529(12) Uani 1 1 d . U . . .
C25 C 0.5674(5) 0.2827(5) 0.2709(3) 0.0597(18) Uani 1 1 d . U . . .
H25 H 0.6281 0.2757 0.2837 0.072 Uiso 1 1 calc R . . . .
C21 C 0.4334(6) 0.3452(5) 0.4910(3) 0.0599(18) Uani 1 1 d . U . . .
H21A H 0.4869 0.3237 0.4902 0.072 Uiso 1 1 calc R . . . .
H21B H 0.4080 0.3896 0.4660 0.072 Uiso 1 1 calc R . . . .
C31 C 0.2601(5) -0.0507(5) 0.2838(3) 0.0546(15) Uani 1 1 d . U . . .
H31 H 0.2417 -0.0510 0.2505 0.066 Uiso 1 1 calc R . . . .
C34 C 0.3166(5) -0.0520(5) 0.3840(3) 0.0567(16) Uani 1 1 d . U . . .
H34 H 0.3350 -0.0535 0.4173 0.068 Uiso 1 1 calc R . . . .
C29 C 0.4908(6) 0.0882(5) 0.3543(3) 0.0627(18) Uani 1 1 d . U . . .
H29A H 0.5293 0.1119 0.3412 0.075 Uiso 1 1 calc R . . . .
H29B H 0.4317 0.0849 0.3285 0.075 Uiso 1 1 calc R . . . .
C30 C 0.5283(6) 0.0951(6) 0.4372(3) 0.073(2) Uani 1 1 d . U . . .
H30A H 0.4824 0.0772 0.4464 0.087 Uiso 1 1 calc R . . . .
H30B H 0.5716 0.1298 0.4632 0.087 Uiso 1 1 calc R . . . .
C32 C 0.2850(6) -0.1271(5) 0.3097(4) 0.0667(18) Uani 1 1 d . U . . .
H32 H 0.2830 -0.1799 0.2936 0.080 Uiso 1 1 calc R . . . .
C22 C 0.4896(7) 0.3203(6) 0.5801(3) 0.083(3) Uani 1 1 d . U . . .
H22A H 0.5453 0.2969 0.5832 0.100 Uiso 1 1 calc R . . . .
H22B H 0.4995 0.3488 0.6103 0.100 Uiso 1 1 calc R . . . .
C26 C 0.5202(5) 0.2967(5) 0.2214(3) 0.0622(19) Uani 1 1 d . U . . .
H26 H 0.5498 0.2979 0.2019 0.075 Uiso 1 1 calc R . . . .
C33 C 0.3132(6) -0.1287(5) 0.3590(4) 0.071(2) Uani 1 1 d . U . . .
H33 H 0.3301 -0.1821 0.3756 0.085 Uiso 1 1 calc R . . . .
C39 C 0.1842(6) 0.4379(6) 0.1824(4) 0.077(2) Uani 1 1 d . U . . .
C40 C 0.3748(6) 0.0605(7) 0.2249(3) 0.071(2) Uani 1 1 d . U . . .
H40A H 0.3713 0.0214 0.2490 0.086 Uiso 0.49(5) 1 calc R . P A 1
H40B H 0.4169 0.1072 0.2407 0.086 Uiso 0.49(5) 1 calc R . P A 1
H40C H 0.3676 0.0064 0.2398 0.086 Uiso 0.51(5) 1 calc R . P A 2
H40D H 0.4066 0.1028 0.2502 0.086 Uiso 0.51(5) 1 calc R . P A 2
C36 C 0.2003(6) 0.1700(8) 0.4180(3) 0.085(2) Uani 1 1 d . U . . .
C35 C 0.0279(6) 0.1762(7) 0.2551(4) 0.077(2) Uani 1 1 d D U . . .
H35A H 0.0526 0.1873 0.2895 0.092 Uiso 0.60(2) 1 calc R . P B 1
H35B H 0.0291 0.1131 0.2496 0.092 Uiso 0.60(2) 1 calc R . P B 1
H35C H 0.0685 0.1582 0.2874 0.092 Uiso 0.40(2) 1 calc R . P B 2
H35D H 0.0013 0.1235 0.2365 0.092 Uiso 0.40(2) 1 calc R . P B 2
C23 C 0.7061(6) 0.2568(7) 0.4345(3) 0.079(2) Uani 1 1 d . U . . .
H23A H 0.6674 0.2066 0.4239 0.118 Uiso 1 1 calc GR . . . .
H23B H 0.7630 0.2380 0.4580 0.118 Uiso 1 1 calc GR . . . .
H23C H 0.7115 0.2829 0.4075 0.118 Uiso 1 1 calc GR . . . .
C0 C 0.4562(7) 0.3878(6) 0.5400(3) 0.078(2) Uani 1 1 d . U . . .
H0A H 0.5008 0.4328 0.5462 0.093 Uiso 1 1 calc R . . . .
H0B H 0.4044 0.4165 0.5395 0.093 Uiso 1 1 calc R . . . .
C19A C 0.0339(6) 0.3114(6) 0.2224(4) 0.079(2) Uani 1 1 d D U . . .
H19A H 0.0176 0.3258 0.1889 0.095 Uiso 0.60(2) 1 calc R . P B 1
H19B H 0.0765 0.3550 0.2422 0.095 Uiso 0.60(2) 1 calc R . P B 1
H19C H 0.0413 0.3405 0.1963 0.095 Uiso 0.40(2) 1 calc R . P B 2
H19D H 0.0559 0.3493 0.2507 0.095 Uiso 0.40(2) 1 calc R . P B 2
C18A C 0.4047(7) 0.2032(6) 0.5210(3) 0.074(3) Uani 1 1 d . U . . .
H18A H 0.4576 0.1769 0.5217 0.089 Uiso 1 1 calc R . . . .
H18B H 0.3622 0.1562 0.5154 0.089 Uiso 1 1 calc R . . . .
C17A C 0.5207(7) -0.0001(6) 0.3747(4) 0.086(2) Uani 1 1 d . U . . .
H17A H 0.4712 -0.0391 0.3683 0.103 Uiso 1 1 calc R . . . .
H17B H 0.5580 -0.0263 0.3615 0.103 Uiso 1 1 calc R . . . .
C16A C 0.0095(6) 0.2501(8) 0.0971(3) 0.091(3) Uani 1 1 d . U . . .
H16A H -0.0039 0.2955 0.1152 0.110 Uiso 0.27(13) 1 calc R . P C 1
H16B H 0.0043 0.1938 0.1108 0.110 Uiso 0.27(13) 1 calc R . P C 1
H16C H -0.0182 0.2503 0.1189 0.110 Uiso 0.73(13) 1 calc R . P C 2
H16D H 0.0377 0.1928 0.1007 0.110 Uiso 0.73(13) 1 calc R . P C 2
C15A C 0.4264(8) 0.2469(7) 0.5706(3) 0.089(3) Uani 1 1 d . U . . .
H15A H 0.3728 0.2693 0.5710 0.106 Uiso 1 1 calc R . . . .
H15B H 0.4512 0.2029 0.5959 0.106 Uiso 1 1 calc R . . . .
C14A C 0.0860(7) 0.0078(7) 0.3590(3) 0.089(3) Uani 1 1 d . U . . .
H14A H 0.0482 0.0451 0.3330 0.133 Uiso 1 1 calc GR . . . .
H14B H 0.0532 -0.0419 0.3619 0.133 Uiso 1 1 calc GR . . . .
H14C H 0.1338 -0.0128 0.3527 0.133 Uiso 1 1 calc GR . . . .
C12H C 0.2884(7) 0.1055(9) 0.1456(3) 0.100(3) Uani 1 1 d . U . . .
H12A H 0.2439 0.0670 0.1227 0.120 Uiso 0.49(5) 1 calc R . P A 1
H12B H 0.2742 0.1662 0.1346 0.120 Uiso 0.49(5) 1 calc R . P A 1
H12C H 0.3079 0.1639 0.1413 0.120 Uiso 0.51(5) 1 calc R . P A 2
H12D H 0.2301 0.0944 0.1202 0.120 Uiso 0.51(5) 1 calc R . P A 2
C12A C 0.6726(6) 0.2950(8) 0.5222(3) 0.093(3) Uani 1 1 d . U . . .
H12E H 0.6596 0.3407 0.5398 0.140 Uiso 1 1 calc GR . . . .
H12F H 0.7318 0.2748 0.5404 0.140 Uiso 1 1 calc GR . . . .
H12G H 0.6327 0.2464 0.5167 0.140 Uiso 1 1 calc GR . . . .
C11A C 0.5699(8) 0.0164(7) 0.4263(4) 0.107(4) Uani 1 1 d . U . . .
H11A H 0.6312 0.0282 0.4344 0.128 Uiso 1 1 calc R . . . .
H11B H 0.5667 -0.0345 0.4447 0.128 Uiso 1 1 calc R . . . .
C10A C 0.7365(6) 0.4372(7) 0.4780(5) 0.119(4) Uani 1 1 d . U . . .
H10A H 0.7348 0.4625 0.4490 0.179 Uiso 1 1 calc GR . . . .
H10B H 0.7953 0.4180 0.4984 0.179 Uiso 1 1 calc GR . . . .
H10C H 0.7187 0.4808 0.4947 0.179 Uiso 1 1 calc GR . . . .
C9A C 0.1566(8) -0.1209(7) 0.1501(4) 0.109(3) Uani 1 1 d . U . . .
H9AA H 0.2068 -0.0859 0.1540 0.163 Uiso 1 1 calc GR . . . .
H9AB H 0.1478 -0.1666 0.1267 0.163 Uiso 1 1 calc GR . . . .
H9AC H 0.1665 -0.1472 0.1804 0.163 Uiso 1 1 calc GR . . . .
C8A C 0.0437(10) -0.0087(9) 0.0684(4) 0.133(4) Uani 1 1 d . U . . .
H8AA H -0.0136 0.0175 0.0523 0.199 Uiso 1 1 calc GR . . . .
H8AB H 0.0487 -0.0572 0.0495 0.199 Uiso 1 1 calc GR . . . .
H8AC H 0.0877 0.0348 0.0724 0.199 Uiso 1 1 calc GR . . . .
C7A C 0.3628(7) 0.5357(7) 0.2200(6) 0.129(3) Uani 1 1 d . U . . .
H7AA H 0.3712 0.5268 0.2526 0.193 Uiso 1 1 calc GR . . . .
H7AB H 0.3893 0.5907 0.2178 0.193 Uiso 1 1 calc GR . . . .
H7AC H 0.3897 0.4880 0.2106 0.193 Uiso 1 1 calc GR . . . .
C6B C 0.0990(11) 0.2601(19) 0.1081(6) 0.088(5) Uani 0.539(14) 1 d . U P D 1
H6B H 0.1078 0.1959 0.1118 0.105 Uiso 0.539(14) 1 calc R . P D 1
C4A C -0.0618(7) 0.2524(10) 0.0482(4) 0.128(4) Uani 1 1 d . U . . .
H4AA H -0.1025 0.2993 0.0463 0.153 Uiso 1 1 calc R . . . .
H4AB H -0.0936 0.1968 0.0418 0.153 Uiso 1 1 calc R . . . .
C3A C 0.1307(11) 0.2614(14) 0.0709(5) 0.070(5) Uani 0.539(14) 1 d . U P D 1
H3AA H 0.1779 0.2184 0.0799 0.084 Uiso 0.539(14) 1 calc R . P D 1
H3AB H 0.1564 0.3192 0.0718 0.084 Uiso 0.539(14) 1 calc R . P D 1
C1E C 0.398(2) 0.010(3) 0.1893(12) 0.091(6) Uani 0.49(5) 1 d . U P A 1
H1EA H 0.3622 -0.0426 0.1775 0.109 Uiso 0.49(5) 1 calc R . P A 1
H1EB H 0.4596 -0.0059 0.2032 0.109 Uiso 0.49(5) 1 calc R . P A 1
C01 C 0.1951(11) 0.6355(8) 0.1969(7) 0.188(5) Uani 1 1 d . U . . .
H01A H 0.1382 0.6478 0.1712 0.282 Uiso 1 1 calc GR . . . .
H01B H 0.2323 0.6864 0.2024 0.282 Uiso 1 1 calc GR . . . .
H01C H 0.1890 0.6219 0.2258 0.282 Uiso 1 1 calc GR . . . .
C05 C -0.0298(8) 0.2675(13) 0.0102(4) 0.164(6) Uani 1 1 d . U . . .
H05A H -0.0377 0.3300 0.0021 0.196 Uiso 0.539(14) 1 calc R . P D 1
H05B H -0.0693 0.2356 -0.0184 0.196 Uiso 0.539(14) 1 calc R . P D 1
H05C H -0.0784 0.2761 -0.0214 0.196 Uiso 0.461(14) 1 calc R . P D 2
H05D H 0.0063 0.2188 0.0087 0.196 Uiso 0.461(14) 1 calc R . P D 2
C08 C -0.0361(10) -0.1234(11) 0.1176(6) 0.179(5) Uani 1 1 d . U . . .
H08A H -0.0391 -0.1360 0.1475 0.268 Uiso 1 1 calc GR . . . .
H08B H -0.0297 -0.1778 0.1033 0.268 Uiso 1 1 calc GR . . . .
H08C H -0.0891 -0.0941 0.0961 0.268 Uiso 1 1 calc GR . . . .
C02 C 0.2294(11) 0.5519(11) 0.1157(6) 0.186(5) Uani 1 1 d . U . . .
H02A H 0.2493 0.4994 0.1059 0.278 Uiso 1 1 calc GR . . . .
H02B H 0.2626 0.6019 0.1135 0.278 Uiso 1 1 calc GR . . . .
H02C H 0.1681 0.5610 0.0950 0.278 Uiso 1 1 calc GR . . . .
C2W C 0.3750(18) 0.082(3) 0.1492(10) 0.089(6) Uani 0.49(5) 1 d . U P A 1
H2WA H 0.4156 0.1314 0.1595 0.106 Uiso 0.49(5) 1 calc R . P A 1
H2WB H 0.3720 0.0576 0.1193 0.106 Uiso 0.49(5) 1 calc R . P A 1
C04 C 0.0196(15) 0.142(2) 0.4071(9) 0.095(6) Uani 0.46(3) 1 d . U P E 1
H04A H 0.0358 0.1879 0.4310 0.142 Uiso 0.46(3) 1 calc GR . P E 1
H04B H -0.0220 0.1030 0.4108 0.142 Uiso 0.46(3) 1 calc GR . P E 1
H04C H -0.0065 0.1679 0.3755 0.142 Uiso 0.46(3) 1 calc GR . P E 1
C09 C 0.1832(15) 0.021(3) 0.4728(9) 0.156(8) Uani 0.57(3) 1 d . U P E 1
H09A H 0.2288 -0.0170 0.4732 0.235 Uiso 0.57(3) 1 calc GR . P E 1
H09B H 0.1414 -0.0123 0.4794 0.235 Uiso 0.57(3) 1 calc GR . P E 1
H09C H 0.2084 0.0665 0.4970 0.235 Uiso 0.57(3) 1 calc GR . P E 1
C06 C 0.0661(15) 0.243(2) 0.0190(6) 0.126(9) Uani 0.539(14) 1 d . U P D 1
H06A H 0.0686 0.1807 0.0118 0.152 Uiso 0.539(14) 1 calc R . P D 1
H06B H 0.0825 0.2772 -0.0026 0.152 Uiso 0.539(14) 1 calc R . P D 1
C06A C 0.0291(13) 0.360(2) 0.0300(8) 0.135(9) Uani 0.461(14) 1 d . U P D 2
H06C H 0.0488 0.3814 0.0065 0.162 Uiso 0.461(14) 1 calc R . P D 2
H06D H -0.0059 0.4060 0.0353 0.162 Uiso 0.461(14) 1 calc R . P D 2
C3B C 0.1065(13) 0.3368(19) 0.0765(6) 0.079(6) Uani 0.461(14) 1 d . U P D 2
H3BA H 0.1371 0.2866 0.0711 0.095 Uiso 0.461(14) 1 calc R . P D 2
H3BB H 0.1470 0.3864 0.0868 0.095 Uiso 0.461(14) 1 calc R . P D 2
C2X C 0.358(2) 0.029(3) 0.1473(11) 0.110(8) Uani 0.51(5) 1 d . U P A 2
H2XA H 0.3317 -0.0291 0.1435 0.132 Uiso 0.51(5) 1 calc R . P A 2
H2XB H 0.3776 0.0387 0.1225 0.132 Uiso 0.51(5) 1 calc R . P A 2
C1F C 0.428(2) 0.041(2) 0.1948(12) 0.091(6) Uani 0.51(5) 1 d . U P A 2
H1FA H 0.4659 0.0901 0.1959 0.109 Uiso 0.51(5) 1 calc R . P A 2
H1FB H 0.4633 -0.0125 0.2059 0.109 Uiso 0.51(5) 1 calc R . P A 2
C09A C 0.209(2) -0.044(3) 0.4575(10) 0.120(8) Uani 0.43(3) 1 d . U P E 2
H09D H 0.2339 -0.0738 0.4390 0.180 Uiso 0.43(3) 1 calc GR . P E 2
H09E H 0.1714 -0.0838 0.4644 0.180 Uiso 0.43(3) 1 calc GR . P E 2
H09F H 0.2549 -0.0232 0.4872 0.180 Uiso 0.43(3) 1 calc GR . P E 2
C04A C 0.044(2) 0.079(3) 0.4355(14) 0.164(7) Uani 0.54(3) 1 d . U P E 2
H04D H 0.0700 0.0823 0.4700 0.245 Uiso 0.54(3) 1 calc GR . P E 2
H04E H 0.0070 0.0280 0.4248 0.245 Uiso 0.54(3) 1 calc GR . P E 2
H04F H 0.0099 0.1315 0.4221 0.245 Uiso 0.54(3) 1 calc GR . P E 2
C6A C 0.0790(11) 0.3144(13) 0.1154(6) 0.051(3) Uani 0.461(14) 1 d . U P D 2
H6A H 0.0579 0.3679 0.1250 0.061 Uiso 0.461(14) 1 calc R . P D 2
C1AA C 0.3426(7) 0.4835(5) 0.3486(4) 0.082(2) Uani 1 1 d D U . . .
H1AA H 0.3499 0.4715 0.3195 0.099 Uiso 0.65(5) 1 calc R . P F 1
H1AB H 0.3961 0.5106 0.3722 0.099 Uiso 0.65(5) 1 calc R . P F 1
H1AC H 0.3289 0.4759 0.3147 0.099 Uiso 0.35(5) 1 calc R . P F 2
H1AD H 0.4047 0.4972 0.3659 0.099 Uiso 0.35(5) 1 calc R . P F 2
C2AA C 0.2432(6) 0.4154(7) 0.3733(4) 0.084(2) Uani 1 1 d D U . . .
H2AA H 0.2519 0.3938 0.4048 0.101 Uiso 0.65(5) 1 calc R . P F 1
H2AB H 0.1958 0.3816 0.3489 0.101 Uiso 0.65(5) 1 calc R . P F 1
H2AC H 0.2555 0.4236 0.4069 0.101 Uiso 0.35(5) 1 calc R . P F 2
H2AD H 0.2030 0.3661 0.3601 0.101 Uiso 0.35(5) 1 calc R . P F 2
C3 C 0.2193(18) 0.5103(11) 0.3688(14) 0.131(6) Uani 0.65(5) 1 d D U P F 1
H3A H 0.2422 0.5395 0.4000 0.157 Uiso 0.65(5) 1 calc R . P F 1
H3B H 0.1562 0.5189 0.3523 0.157 Uiso 0.65(5) 1 calc R . P F 1
C4 C 0.2662(19) 0.5420(19) 0.3379(15) 0.138(9) Uani 0.65(5) 1 d D U P F 1
H4A H 0.2262 0.5390 0.3039 0.166 Uiso 0.65(5) 1 calc R . P F 1
H4B H 0.2855 0.6028 0.3458 0.166 Uiso 0.65(5) 1 calc R . P F 1
C1 C -0.0439(13) 0.3161(11) 0.2316(10) 0.096(4) Uani 0.60(2) 1 d D U P B 1
H1A H -0.0914 0.3487 0.2066 0.115 Uiso 0.60(2) 1 calc R . P B 1
H1B H -0.0310 0.3414 0.2629 0.115 Uiso 0.60(2) 1 calc R . P B 1
C2 C -0.0640(9) 0.2130(11) 0.2295(9) 0.097(4) Uani 0.60(2) 1 d D U P B 1
H2A H -0.0993 0.1985 0.2464 0.116 Uiso 0.60(2) 1 calc R . P B 1
H2B H -0.0933 0.1918 0.1965 0.116 Uiso 0.60(2) 1 calc R . P B 1
C3AA C 0.209(2) 0.4976(19) 0.3448(19) 0.108(12) Uani 0.35(5) 1 d D U P F 2
H3AC H 0.1689 0.5277 0.3550 0.129 Uiso 0.35(5) 1 calc R . P F 2
H3AD H 0.1775 0.4839 0.3107 0.129 Uiso 0.35(5) 1 calc R . P F 2
C4AA C 0.290(3) 0.557(2) 0.354(3) 0.134(15) Uani 0.35(5) 1 d D U P F 2
H4AC H 0.2774 0.6027 0.3302 0.160 Uiso 0.35(5) 1 calc R . P F 2
H4AD H 0.3155 0.5820 0.3864 0.160 Uiso 0.35(5) 1 calc R . P F 2
C2A C -0.041(2) 0.235(2) 0.2570(11) 0.091(4) Uani 0.40(2) 1 d D U P B 2
H2AE H -0.0188 0.2745 0.2846 0.109 Uiso 0.40(2) 1 calc R . P B 2
H2AF H -0.0919 0.2029 0.2555 0.109 Uiso 0.40(2) 1 calc R . P B 2
C1A C -0.0583(11) 0.284(2) 0.2081(8) 0.081(4) Uani 0.40(2) 1 d D U P B 2
H1AE H -0.0797 0.2436 0.1808 0.097 Uiso 0.40(2) 1 calc R . P B 2
H1AF H -0.0979 0.3336 0.2017 0.097 Uiso 0.40(2) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si6 C36 1.888(11) . ?
Si6 C14A 1.840(10) . ?
Si6 C04 2.06(3) . ?
Si6 C09 1.76(2) . ?
Si6 C09A 2.23(4) . ?
Si6 C04A 1.80(2) . ?
Si3 C19 1.853(9) . ?
Si3 C9A 1.816(12) . ?
Si3 C8A 1.883(11) . ?
Si3 C08 1.857(11) . ?
Si4 C39 1.859(9) . ?
Si4 C7A 1.828(13) . ?
Si4 C01 1.870(13) . ?
Si4 C02 1.885(15) . ?
Y2 O1 2.400(5) . ?
Y2 O5 2.351(5) . ?
Y2 N3 2.377(5) . ?
Y2 N5 2.191(6) . ?
Y2 C19 2.409(8) . ?
Si1 C24 1.860(7) . ?
Si1 C23 1.871(9) . ?
Si1 C12A 1.886(10) . ?
Si1 C10A 1.869(10) . ?
Y1 O2 2.378(5) . ?
Y1 N4 2.220(6) . ?
Y1 N6 2.379(6) . ?
Y1 O7 2.331(4) . ?
Y1 C24 2.422(7) . ?
O1 C35 1.445(9) . ?
O1 C19A 1.434(10) . ?
O2 C1AA 1.440(10) . ?
O2 C2AA 1.451(10) . ?
N4 C14 1.464(9) . ?
N4 C20 1.475(8) . ?
N6 C28 1.389(9) . ?
N6 C17 1.371(8) . ?
O5 C40 1.427(10) . ?
O5 C12H 1.470(10) . ?
N3 C0AA 1.391(8) . ?
N3 C15 1.369(8) . ?
O7 C29 1.455(8) . ?
O7 C30 1.440(9) . ?
N8 C0AA 1.362(8) . ?
N8 C12 1.430(9) . ?
N8 C14 1.522(8) . ?
C28 C10 1.412(9) . ?
C28 C41 1.415(9) . ?
C10 N13 1.428(8) . ?
C10 C27 1.399(10) . ?
C0AA H0AA 0.9300 . ?
C12 C15 1.413(9) . ?
C12 C34 1.402(10) . ?
N13 C16 1.500(9) . ?
N13 C17 1.370(9) . ?
C14 H14 0.9800 . ?
C14 C36 1.545(11) . ?
C15 C31 1.412(9) . ?
C16 H16 0.9800 . ?
C16 N5 1.479(10) . ?
C16 C39 1.568(12) . ?
C17 H17 0.9300 . ?
N5 C6B 1.489(17) . ?
N5 C6A 1.565(17) . ?
C20 H20 0.9800 . ?
C20 C21 1.535(11) . ?
C20 C18A 1.491(11) . ?
C41 H41 0.9300 . ?
C41 C25 1.375(11) . ?
C27 H27 0.9300 . ?
C27 C26 1.369(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C0 1.526(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(11) . ?
C34 H34 0.9300 . ?
C34 C33 1.377(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C17A 1.466(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C11A 1.490(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C0 1.507(12) . ?
C22 C15A 1.477(14) . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C40 H40D 0.9700 . ?
C40 C1E 1.51(3) . ?
C40 C1F 1.57(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C35 H35D 0.9700 . ?
C35 C2 1.508(17) . ?
C35 C2A 1.485(19) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C0 H0A 0.9700 . ?
C0 H0B 0.9700 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C1 1.459(15) . ?
C19A C1A 1.483(18) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A C15A 1.554(11) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A C11A 1.460(15) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C6B 1.404(19) . ?
C16A C4A 1.463(13) . ?
C16A C6A 1.44(2) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C12H H12A 0.9700 . ?
C12H H12B 0.9700 . ?
C12H H12C 0.9700 . ?
C12H H12D 0.9700 . ?
C12H C2W 1.46(3) . ?
C12H C2X 1.62(3) . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C12A H12G 0.9600 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C6B H6B 0.9800 . ?
C6B C3A 1.46(2) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C05 1.503(18) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C06 1.52(2) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C2W 1.56(5) . ?
C01 H01A 0.9600 . ?
C01 H01B 0.9600 . ?
C01 H01C 0.9600 . ?
C05 H05A 0.9700 . ?
C05 H05B 0.9700 . ?
C05 H05C 0.9700 . ?
C05 H05D 0.9700 . ?
C05 C06 1.57(3) . ?
C05 C06A 1.67(3) . ?
C08 H08A 0.9600 . ?
C08 H08B 0.9600 . ?
C08 H08C 0.9600 . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C02 H02C 0.9600 . ?
C2W H2WA 0.9700 . ?
C2W H2WB 0.9700 . ?
C04 H04A 0.9600 . ?
C04 H04B 0.9600 . ?
C04 H04C 0.9600 . ?
C09 H09A 0.9600 . ?
C09 H09B 0.9600 . ?
C09 H09C 0.9600 . ?
C06 H06A 0.9700 . ?
C06 H06B 0.9700 . ?
C06A H06C 0.9700 . ?
C06A H06D 0.9700 . ?
C06A C3B 1.50(2) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C6A 1.50(2) . ?
C2X H2XA 0.9700 . ?
C2X H2XB 0.9700 . ?
C2X C1F 1.44(5) . ?
C1F H1FA 0.9700 . ?
C1F H1FB 0.9700 . ?
C09A H09D 0.9600 . ?
C09A H09E 0.9600 . ?
C09A H09F 0.9600 . ?
C04A H04D 0.9600 . ?
C04A H04E 0.9600 . ?
C04A H04F 0.9600 . ?
C6A H6A 0.9800 . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA H1AC 0.9700 . ?
C1AA H1AD 0.9700 . ?
C1AA C4 1.478(18) . ?
C1AA C4AA 1.48(2) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA H2AC 0.9700 . ?
C2AA H2AD 0.9700 . ?
C2AA C3 1.479(17) . ?
C2AA C3AA 1.49(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.55(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.589(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3AA H3AC 0.9700 . ?
C3AA H3AD 0.9700 . ?
C3AA C4AA 1.55(3) . ?
C4AA H4AC 0.9700 . ?
C4AA H4AD 0.9700 . ?
C2A H2AE 0.9700 . ?
C2A H2AF 0.9700 . ?
C2A C1A 1.581(14) . ?
C1A H1AE 0.9700 . ?
C1A H1AF 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
C36 Si6 C04 96.6(9) . . ?
C36 Si6 C09A 112.7(8) . . ?
C14A Si6 C36 115.9(4) . . ?
C14A Si6 C04 100.2(7) . . ?
C14A Si6 C09A 92.0(11) . . ?
C09 Si6 C36 105.0(11) . . ?
C09 Si6 C14A 123.0(18) . . ?
C09 Si6 C04 113.1(15) . . ?
C04A Si6 C36 121.3(14) . . ?
C04A Si6 C14A 107.5(10) . . ?
C04A Si6 C09A 102.9(18) . . ?
C19 Si3 C8A 112.1(5) . . ?
C19 Si3 C08 113.7(5) . . ?
C9A Si3 C19 112.2(5) . . ?
C9A Si3 C8A 105.4(6) . . ?
C9A Si3 C08 107.4(7) . . ?
C08 Si3 C8A 105.5(7) . . ?
C39 Si4 C01 107.7(5) . . ?
C39 Si4 C02 107.4(7) . . ?
C7A Si4 C39 114.2(4) . . ?
C7A Si4 C01 108.8(8) . . ?
C7A Si4 C02 109.2(6) . . ?
C01 Si4 C02 109.5(7) . . ?
O1 Y2 C19 88.2(3) . . ?
O5 Y2 O1 172.37(18) . . ?
O5 Y2 N3 92.70(19) . . ?
O5 Y2 C19 96.3(3) . . ?
N3 Y2 O1 80.46(19) . . ?
N3 Y2 C19 99.4(2) . . ?
N5 Y2 O1 87.9(2) . . ?
N5 Y2 O5 95.8(2) . . ?
N5 Y2 N3 143.8(2) . . ?
N5 Y2 C19 114.6(3) . . ?
C24 Si1 C23 110.1(4) . . ?
C24 Si1 C12A 112.8(4) . . ?
C24 Si1 C10A 114.8(4) . . ?
C23 Si1 C12A 108.0(5) . . ?
C10A Si1 C23 105.6(5) . . ?
C10A Si1 C12A 105.1(6) . . ?
O2 Y1 N6 79.41(19) . . ?
O2 Y1 C24 90.4(2) . . ?
N4 Y1 O2 89.4(2) . . ?
N4 Y1 N6 140.4(2) . . ?
N4 Y1 O7 95.5(2) . . ?
N4 Y1 C24 119.6(2) . . ?
N6 Y1 C24 98.5(2) . . ?
O7 Y1 O2 171.24(17) . . ?
O7 Y1 N6 92.22(18) . . ?
O7 Y1 C24 93.4(2) . . ?
C35 O1 Y2 123.4(5) . . ?
C19A O1 Y2 129.9(5) . . ?
C19A O1 C35 105.9(6) . . ?
C1AA O2 Y1 123.8(5) . . ?
C1AA O2 C2AA 109.3(7) . . ?
C2AA O2 Y1 126.8(5) . . ?
C14 N4 Y1 121.6(4) . . ?
C14 N4 C20 114.2(6) . . ?
C20 N4 Y1 124.2(5) . . ?
C28 N6 Y1 130.2(4) . . ?
C17 N6 Y1 126.3(4) . . ?
C17 N6 C28 103.4(5) . . ?
C40 O5 Y2 133.2(5) . . ?
C40 O5 C12H 107.4(6) . . ?
C12H O5 Y2 118.3(5) . . ?
C0AA N3 Y2 126.9(4) . . ?
C15 N3 Y2 129.5(4) . . ?
C15 N3 C0AA 103.2(5) . . ?
C29 O7 Y1 128.3(4) . . ?
C30 O7 Y1 120.6(4) . . ?
C30 O7 C29 108.4(6) . . ?
C0AA N8 C12 105.0(5) . . ?
C0AA N8 C14 126.3(6) . . ?
C12 N8 C14 128.2(6) . . ?
N6 C28 C10 111.0(5) . . ?
N6 C28 C41 128.3(6) . . ?
C10 C28 C41 120.7(6) . . ?
C28 C10 N13 106.3(6) . . ?
C27 C10 C28 120.0(6) . . ?
C27 C10 N13 133.5(6) . . ?
N3 C0AA H0AA 122.9 . . ?
N8 C0AA N3 114.2(6) . . ?
N8 C0AA H0AA 122.9 . . ?
C15 C12 N8 105.6(5) . . ?
C34 C12 N8 134.7(6) . . ?
C34 C12 C15 119.6(6) . . ?
C10 N13 C16 127.8(6) . . ?
C17 N13 C10 104.4(5) . . ?
C17 N13 C16 127.7(6) . . ?
N4 C14 N8 108.6(5) . . ?
N4 C14 H14 107.8 . . ?
N4 C14 C36 115.3(7) . . ?
N8 C14 H14 107.8 . . ?
N8 C14 C36 109.3(6) . . ?
C36 C14 H14 107.8 . . ?
N3 C15 C12 111.9(5) . . ?
N3 C15 C31 128.4(6) . . ?
C31 C15 C12 119.7(6) . . ?
N13 C16 H16 107.8 . . ?
N13 C16 C39 109.9(7) . . ?
N5 C16 N13 109.1(6) . . ?
N5 C16 H16 107.8 . . ?
N5 C16 C39 114.2(6) . . ?
C39 C16 H16 107.8 . . ?
N6 C17 H17 122.5 . . ?
N13 C17 N6 114.9(6) . . ?
N13 C17 H17 122.5 . . ?
C16 N5 Y2 119.6(4) . . ?
C16 N5 C6B 120.4(9) . . ?
C16 N5 C6A 102.7(9) . . ?
C6B N5 Y2 116.4(11) . . ?
C6A N5 Y2 136.2(8) . . ?
Si3 C19 Y2 135.3(4) . . ?
N4 C20 H20 108.4 . . ?
N4 C20 C21 109.4(6) . . ?
N4 C20 C18A 113.0(6) . . ?
C21 C20 H20 108.4 . . ?
C18A C20 H20 108.4 . . ?
C18A C20 C21 109.0(7) . . ?
C28 C41 H41 121.5 . . ?
C25 C41 C28 117.1(7) . . ?
C25 C41 H41 121.5 . . ?
C10 C27 H27 120.5 . . ?
C26 C27 C10 118.9(7) . . ?
C26 C27 H27 120.5 . . ?
Si1 C24 Y1 132.2(4) . . ?
C41 C25 H25 118.8 . . ?
C41 C25 C26 122.4(7) . . ?
C26 C25 H25 118.8 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C0 C21 C20 112.4(7) . . ?
C0 C21 H21A 109.1 . . ?
C0 C21 H21B 109.1 . . ?
C15 C31 H31 120.6 . . ?
C32 C31 C15 118.7(8) . . ?
C32 C31 H31 120.6 . . ?
C12 C34 H34 120.4 . . ?
C33 C34 C12 119.2(8) . . ?
C33 C34 H34 120.4 . . ?
O7 C29 H29A 110.2 . . ?
O7 C29 H29B 110.2 . . ?
O7 C29 C17A 107.7(7) . . ?
H29A C29 H29B 108.5 . . ?
C17A C29 H29A 110.2 . . ?
C17A C29 H29B 110.2 . . ?
O7 C30 H30A 110.8 . . ?
O7 C30 H30B 110.8 . . ?
O7 C30 C11A 104.5(8) . . ?
H30A C30 H30B 108.9 . . ?
C11A C30 H30A 110.8 . . ?
C11A C30 H30B 110.8 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(8) . . ?
C33 C32 H32 119.0 . . ?
H22A C22 H22B 108.0 . . ?
C0 C22 H22A 109.3 . . ?
C0 C22 H22B 109.3 . . ?
C15A C22 H22A 109.3 . . ?
C15A C22 H22B 109.3 . . ?
C15A C22 C0 111.4(8) . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C16 C39 Si4 117.0(5) . . ?
O5 C40 H40A 111.5 . . ?
O5 C40 H40B 111.5 . . ?
O5 C40 H40C 109.8 . . ?
O5 C40 H40D 109.8 . . ?
O5 C40 C1E 101.2(14) . . ?
O5 C40 C1F 109.4(13) . . ?
H40A C40 H40B 109.4 . . ?
H40C C40 H40D 108.3 . . ?
C1E C40 H40A 111.5 . . ?
C1E C40 H40B 111.5 . . ?
C1F C40 H40C 109.8 . . ?
C1F C40 H40D 109.8 . . ?
C14 C36 Si6 117.8(8) . . ?
O1 C35 H35A 111.4 . . ?
O1 C35 H35B 111.4 . . ?
O1 C35 H35C 110.2 . . ?
O1 C35 H35D 110.2 . . ?
O1 C35 C2 101.7(10) . . ?
O1 C35 C2A 107.5(12) . . ?
H35A C35 H35B 109.3 . . ?
H35C C35 H35D 108.5 . . ?
C2 C35 H35A 111.4 . . ?
C2 C35 H35B 111.4 . . ?
C2A C35 H35C 110.2 . . ?
C2A C35 H35D 110.2 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C0 H0A 109.3 . . ?
C21 C0 H0B 109.3 . . ?
C22 C0 C21 111.5(7) . . ?
C22 C0 H0A 109.3 . . ?
C22 C0 H0B 109.3 . . ?
H0A C0 H0B 108.0 . . ?
O1 C19A H19A 109.2 . . ?
O1 C19A H19B 109.2 . . ?
O1 C19A H19C 112.2 . . ?
O1 C19A H19D 112.2 . . ?
O1 C19A C1 112.2(9) . . ?
O1 C19A C1A 98.1(14) . . ?
H19A C19A H19B 107.9 . . ?
H19C C19A H19D 109.8 . . ?
C1 C19A H19A 109.2 . . ?
C1 C19A H19B 109.2 . . ?
C1A C19A H19C 112.2 . . ?
C1A C19A H19D 112.2 . . ?
C20 C18A H18A 109.2 . . ?
C20 C18A H18B 109.2 . . ?
C20 C18A C15A 112.2(7) . . ?
H18A C18A H18B 107.9 . . ?
C15A C18A H18A 109.2 . . ?
C15A C18A H18B 109.2 . . ?
C29 C17A H17A 111.0 . . ?
C29 C17A H17B 111.0 . . ?
H17A C17A H17B 109.0 . . ?
C11A C17A C29 103.8(7) . . ?
C11A C17A H17A 111.0 . . ?
C11A C17A H17B 111.0 . . ?
H16A C16A H16B 106.4 . . ?
H16C C16A H16D 106.5 . . ?
C6B C16A H16A 106.2 . . ?
C6B C16A H16B 106.2 . . ?
C6B C16A C4A 124.5(11) . . ?
C4A C16A H16A 106.2 . . ?
C4A C16A H16B 106.2 . . ?
C4A C16A H16C 106.4 . . ?
C4A C16A H16D 106.4 . . ?
C6A C16A H16C 106.4 . . ?
C6A C16A H16D 106.4 . . ?
C6A C16A C4A 123.7(12) . . ?
C22 C15A C18A 110.8(8) . . ?
C22 C15A H15A 109.5 . . ?
C22 C15A H15B 109.5 . . ?
C18A C15A H15A 109.5 . . ?
C18A C15A H15B 109.5 . . ?
H15A C15A H15B 108.1 . . ?
Si6 C14A H14A 109.5 . . ?
Si6 C14A H14B 109.5 . . ?
Si6 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O5 C12H H12A 110.1 . . ?
O5 C12H H12B 110.1 . . ?
O5 C12H H12C 111.6 . . ?
O5 C12H H12D 111.6 . . ?
O5 C12H C2X 100.9(13) . . ?
H12A C12H H12B 108.4 . . ?
H12C C12H H12D 109.4 . . ?
C2W C12H O5 108.0(13) . . ?
C2W C12H H12A 110.1 . . ?
C2W C12H H12B 110.1 . . ?
C2X C12H H12C 111.6 . . ?
C2X C12H H12D 111.6 . . ?
Si1 C12A H12E 109.5 . . ?
Si1 C12A H12F 109.5 . . ?
Si1 C12A H12G 109.5 . . ?
H12E C12A H12F 109.5 . . ?
H12E C12A H12G 109.5 . . ?
H12F C12A H12G 109.5 . . ?
C30 C11A H11A 110.5 . . ?
C30 C11A H11B 110.5 . . ?
C17A C11A C30 106.2(8) . . ?
C17A C11A H11A 110.5 . . ?
C17A C11A H11B 110.5 . . ?
H11A C11A H11B 108.7 . . ?
Si1 C10A H10A 109.5 . . ?
Si1 C10A H10B 109.5 . . ?
Si1 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si3 C9A H9AA 109.5 . . ?
Si3 C9A H9AB 109.5 . . ?
Si3 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si3 C8A H8AA 109.5 . . ?
Si3 C8A H8AB 109.5 . . ?
Si3 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Si4 C7A H7AA 109.5 . . ?
Si4 C7A H7AB 109.5 . . ?
Si4 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N5 C6B H6B 90.9 . . ?
C16A C6B N5 114.4(14) . . ?
C16A C6B H6B 90.9 . . ?
C16A C6B C3A 122.2(13) . . ?
C3A C6B N5 123.3(13) . . ?
C3A C6B H6B 90.9 . . ?
C16A C4A H4AA 109.0 . . ?
C16A C4A H4AB 109.0 . . ?
C16A C4A C05 112.9(9) . . ?
H4AA C4A H4AB 107.8 . . ?
C05 C4A H4AA 109.0 . . ?
C05 C4A H4AB 109.0 . . ?
C6B C3A H3AA 107.6 . . ?
C6B C3A H3AB 107.6 . . ?
C6B C3A C06 118.8(16) . . ?
H3AA C3A H3AB 107.0 . . ?
C06 C3A H3AA 107.6 . . ?
C06 C3A H3AB 107.6 . . ?
C40 C1E H1EA 111.8 . . ?
C40 C1E H1EB 111.8 . . ?
C40 C1E C2W 100(2) . . ?
H1EA C1E H1EB 109.5 . . ?
C2W C1E H1EA 111.8 . . ?
C2W C1E H1EB 111.8 . . ?
Si4 C01 H01A 109.5 . . ?
Si4 C01 H01B 109.5 . . ?
Si4 C01 H01C 109.5 . . ?
H01A C01 H01B 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
C4A C05 H05A 106.9 . . ?
C4A C05 H05B 106.9 . . ?
C4A C05 H05C 111.4 . . ?
C4A C05 H05D 111.4 . . ?
C4A C05 C06 121.5(12) . . ?
C4A C05 C06A 101.6(15) . . ?
H05A C05 H05B 106.7 . . ?
H05C C05 H05D 109.3 . . ?
C06 C05 H05A 106.9 . . ?
C06 C05 H05B 106.9 . . ?
C06A C05 H05C 111.4 . . ?
C06A C05 H05D 111.4 . . ?
Si3 C08 H08A 109.5 . . ?
Si3 C08 H08B 109.5 . . ?
Si3 C08 H08C 109.5 . . ?
H08A C08 H08B 109.5 . . ?
H08A C08 H08C 109.5 . . ?
H08B C08 H08C 109.5 . . ?
Si4 C02 H02A 109.5 . . ?
Si4 C02 H02B 109.5 . . ?
Si4 C02 H02C 109.5 . . ?
H02A C02 H02B 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C12H C2W C1E 97(2) . . ?
C12H C2W H2WA 112.3 . . ?
C12H C2W H2WB 112.3 . . ?
C1E C2W H2WA 112.3 . . ?
C1E C2W H2WB 112.3 . . ?
H2WA C2W H2WB 109.9 . . ?
Si6 C04 H04A 109.5 . . ?
Si6 C04 H04B 109.5 . . ?
Si6 C04 H04C 109.5 . . ?
H04A C04 H04B 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
Si6 C09 H09A 109.5 . . ?
Si6 C09 H09B 109.5 . . ?
Si6 C09 H09C 109.5 . . ?
H09A C09 H09B 109.5 . . ?
H09A C09 H09C 109.5 . . ?
H09B C09 H09C 109.5 . . ?
C3A C06 C05 110.8(18) . . ?
C3A C06 H06A 109.5 . . ?
C3A C06 H06B 109.5 . . ?
C05 C06 H06A 109.5 . . ?
C05 C06 H06B 109.5 . . ?
H06A C06 H06B 108.1 . . ?
C05 C06A H06C 110.4 . . ?
C05 C06A H06D 110.4 . . ?
H06C C06A H06D 108.6 . . ?
C3B C06A C05 107(2) . . ?
C3B C06A H06C 110.4 . . ?
C3B C06A H06D 110.4 . . ?
C06A C3B H3BA 109.3 . . ?
C06A C3B H3BB 109.3 . . ?
H3BA C3B H3BB 107.9 . . ?
C6A C3B C06A 111.8(17) . . ?
C6A C3B H3BA 109.3 . . ?
C6A C3B H3BB 109.3 . . ?
C12H C2X H2XA 111.3 . . ?
C12H C2X H2XB 111.3 . . ?
H2XA C2X H2XB 109.2 . . ?
C1F C2X C12H 102(3) . . ?
C1F C2X H2XA 111.3 . . ?
C1F C2X H2XB 111.3 . . ?
C40 C1F H1FA 111.6 . . ?
C40 C1F H1FB 111.6 . . ?
C2X C1F C40 101(2) . . ?
C2X C1F H1FA 111.6 . . ?
C2X C1F H1FB 111.6 . . ?
H1FA C1F H1FB 109.4 . . ?
Si6 C09A H09D 109.5 . . ?
Si6 C09A H09E 109.5 . . ?
Si6 C09A H09F 109.5 . . ?
H09D C09A H09E 109.5 . . ?
H09D C09A H09F 109.5 . . ?
H09E C09A H09F 109.5 . . ?
Si6 C04A H04D 109.5 . . ?
Si6 C04A H04E 109.5 . . ?
Si6 C04A H04F 109.5 . . ?
H04D C04A H04E 109.5 . . ?
H04D C04A H04F 109.5 . . ?
H04E C04A H04F 109.5 . . ?
N5 C6A H6A 109.5 . . ?
C16A C6A N5 108.3(13) . . ?
C16A C6A C3B 108.8(15) . . ?
C16A C6A H6A 109.5 . . ?
C3B C6A N5 111.1(13) . . ?
C3B C6A H6A 109.5 . . ?
O2 C1AA H1AA 110.7 . . ?
O2 C1AA H1AB 110.7 . . ?
O2 C1AA H1AC 109.8 . . ?
O2 C1AA H1AD 109.8 . . ?
O2 C1AA C4 105.3(14) . . ?
O2 C1AA C4AA 109(2) . . ?
H1AA C1AA H1AB 108.8 . . ?
H1AC C1AA H1AD 108.3 . . ?
C4 C1AA H1AA 110.7 . . ?
C4 C1AA H1AB 110.7 . . ?
C4AA C1AA H1AC 109.8 . . ?
C4AA C1AA H1AD 109.8 . . ?
O2 C2AA H2AA 109.7 . . ?
O2 C2AA H2AB 109.7 . . ?
O2 C2AA H2AC 111.7 . . ?
O2 C2AA H2AD 111.7 . . ?
O2 C2AA C3 109.9(12) . . ?
O2 C2AA C3AA 100.2(19) . . ?
H2AA C2AA H2AB 108.2 . . ?
H2AC C2AA H2AD 109.5 . . ?
C3 C2AA H2AA 109.7 . . ?
C3 C2AA H2AB 109.7 . . ?
C3AA C2AA H2AC 111.7 . . ?
C3AA C2AA H2AD 111.7 . . ?
C2AA C3 H3A 111.9 . . ?
C2AA C3 H3B 111.9 . . ?
C2AA C3 C4 99.5(18) . . ?
H3A C3 H3B 109.6 . . ?
C4 C3 H3A 111.9 . . ?
C4 C3 H3B 111.9 . . ?
C1AA C4 C3 107.9(19) . . ?
C1AA C4 H4A 110.1 . . ?
C1AA C4 H4B 110.1 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C19A C1 H1A 112.2 . . ?
C19A C1 H1B 112.2 . . ?
C19A C1 C2 97.9(12) . . ?
H1A C1 H1B 109.8 . . ?
C2 C1 H1A 112.2 . . ?
C2 C1 H1B 112.2 . . ?
C35 C2 C1 100.8(12) . . ?
C35 C2 H2A 111.6 . . ?
C35 C2 H2B 111.6 . . ?
C1 C2 H2A 111.6 . . ?
C1 C2 H2B 111.6 . . ?
H2A C2 H2B 109.4 . . ?
C2AA C3AA H3AC 110.4 . . ?
C2AA C3AA H3AD 110.4 . . ?
C2AA C3AA C4AA 106(3) . . ?
H3AC C3AA H3AD 108.6 . . ?
C4AA C3AA H3AC 110.4 . . ?
C4AA C3AA H3AD 110.4 . . ?
C1AA C4AA C3AA 94(2) . . ?
C1AA C4AA H4AC 112.9 . . ?
C1AA C4AA H4AD 112.8 . . ?
C3AA C4AA H4AC 112.9 . . ?
C3AA C4AA H4AD 112.8 . . ?
H4AC C4AA H4AD 110.3 . . ?
C35 C2A H2AE 113.0 . . ?
C35 C2A H2AF 113.0 . . ?
C35 C2A C1A 93.8(16) . . ?
H2AE C2A H2AF 110.4 . . ?
C1A C2A H2AE 113.0 . . ?
C1A C2A H2AF 113.0 . . ?
C19A C1A C2A 96.4(17) . . ?
C19A C1A H1AE 112.5 . . ?
C19A C1A H1AF 112.5 . . ?
C2A C1A H1AE 112.5 . . ?
C2A C1A H1AF 112.5 . . ?
H1AE C1A H1AF 110.0 . . ?

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
Y2 O1 C35 C2 -136.7(10) . . . . ?
Y2 O1 C35 C2A -169.6(15) . . . . ?
Y2 O1 C19A C1 162.1(12) . . . . ?
Y2 O1 C19A C1A 132.0(11) . . . . ?
Y2 O5 C40 C1E 165.0(16) . . . . ?
Y2 O5 C40 C1F -171.2(15) . . . . ?
Y2 O5 C12H C2W 165.5(19) . . . . ?
Y2 O5 C12H C2X -163.2(18) . . . . ?
Y2 N3 C0AA N8 175.1(4) . . . . ?
Y2 N3 C15 C12 -175.7(4) . . . . ?
Y2 N3 C15 C31 3.9(10) . . . . ?
Y2 N5 C6B C16A 70(2) . . . . ?
Y2 N5 C6B C3A -113(2) . . . . ?
Y2 N5 C6A C16A -13.5(19) . . . . ?
Y2 N5 C6A C3B -132.9(14) . . . . ?
Y1 O2 C1AA C4 175.1(17) . . . . ?
Y1 O2 C1AA C4AA -163(3) . . . . ?
Y1 O2 C2AA C3 165.9(17) . . . . ?
Y1 O2 C2AA C3AA -167(2) . . . . ?
Y1 N4 C14 N8 -1.5(8) . . . . ?
Y1 N4 C14 C36 -124.5(6) . . . . ?
Y1 N4 C20 C21 0.9(8) . . . . ?
Y1 N4 C20 C18A -120.8(7) . . . . ?
Y1 N6 C28 C10 -178.2(4) . . . . ?
Y1 N6 C28 C41 -1.6(11) . . . . ?
Y1 N6 C17 N13 177.1(4) . . . . ?
Y1 O7 C29 C17A -157.2(6) . . . . ?
Y1 O7 C30 C11A 177.7(6) . . . . ?
O1 C35 C2 C1 -45.7(19) . . . . ?
O1 C35 C2A C1A 33(3) . . . . ?
O1 C19A C1 C2 -20(2) . . . . ?
O1 C19A C1A C2A 58(2) . . . . ?
O2 C1AA C4 C3 22(4) . . . . ?
O2 C1AA C4AA C3AA -35(5) . . . . ?
O2 C2AA C3 C4 24(3) . . . . ?
O2 C2AA C3AA C4AA -38(5) . . . . ?
N4 C14 C36 Si6 -166.1(5) . . . . ?
N4 C20 C21 C0 -178.5(7) . . . . ?
N4 C20 C18A C15A 177.3(8) . . . . ?
N6 C28 C10 N13 1.9(8) . . . . ?
N6 C28 C10 C27 178.1(6) . . . . ?
N6 C28 C41 C25 -177.6(7) . . . . ?
O5 C40 C1E C2W 47(3) . . . . ?
O5 C40 C1F C2X -24(4) . . . . ?
O5 C12H C2W C1E 33(3) . . . . ?
O5 C12H C2X C1F -43(4) . . . . ?
N3 C15 C31 C32 -178.7(7) . . . . ?
O7 C29 C17A C11A -21.4(10) . . . . ?
O7 C30 C11A C17A -28.3(11) . . . . ?
N8 C12 C15 N3 2.7(7) . . . . ?
N8 C12 C15 C31 -177.0(6) . . . . ?
N8 C12 C34 C33 175.3(8) . . . . ?
N8 C14 C36 Si6 71.3(8) . . . . ?
C28 N6 C17 N13 -0.2(8) . . . . ?
C28 C10 N13 C16 175.5(7) . . . . ?
C28 C10 N13 C17 -1.9(7) . . . . ?
C28 C10 C27 C26 0.1(11) . . . . ?
C28 C41 C25 C26 0.1(12) . . . . ?
C10 C28 C41 C25 -1.2(10) . . . . ?
C10 N13 C16 N5 114.6(8) . . . . ?
C10 N13 C16 C39 -119.4(8) . . . . ?
C10 N13 C17 N6 1.4(8) . . . . ?
C10 C27 C26 C25 -1.2(12) . . . . ?
C0AA N3 C15 C12 -2.8(7) . . . . ?
C0AA N3 C15 C31 176.9(7) . . . . ?
C0AA N8 C12 C15 -1.4(7) . . . . ?
C0AA N8 C12 C34 -176.2(8) . . . . ?
C0AA N8 C14 N4 -59.4(9) . . . . ?
C0AA N8 C14 C36 67.2(10) . . . . ?
C12 N8 C0AA N3 -0.3(8) . . . . ?
C12 N8 C14 N4 129.2(7) . . . . ?
C12 N8 C14 C36 -104.3(9) . . . . ?
C12 C15 C31 C32 1.0(10) . . . . ?
C12 C34 C33 C32 -0.7(12) . . . . ?
N13 C10 C27 C26 175.0(8) . . . . ?
N13 C16 N5 Y2 6.2(8) . . . . ?
N13 C16 N5 C6B -151.4(14) . . . . ?
N13 C16 N5 C6A 174.4(9) . . . . ?
N13 C16 C39 Si4 78.7(7) . . . . ?
C14 N4 C20 C21 178.2(6) . . . . ?
C14 N4 C20 C18A 56.6(9) . . . . ?
C14 N8 C0AA N3 -173.3(6) . . . . ?
C14 N8 C12 C15 171.5(6) . . . . ?
C14 N8 C12 C34 -3.3(12) . . . . ?
C15 N3 C0AA N8 1.9(8) . . . . ?
C15 C12 C34 C33 1.1(11) . . . . ?
C15 C31 C32 C33 -0.6(12) . . . . ?
C16 N13 C17 N6 -176.0(7) . . . . ?
C16 N5 C6B C16A -131.2(15) . . . . ?
C16 N5 C6B C3A 46(3) . . . . ?
C16 N5 C6A C16A -178.6(11) . . . . ?
C16 N5 C6A C3B 62.0(17) . . . . ?
C17 N6 C28 C10 -1.1(7) . . . . ?
C17 N6 C28 C41 175.6(7) . . . . ?
C17 N13 C16 N5 -68.6(10) . . . . ?
C17 N13 C16 C39 57.4(9) . . . . ?
N5 C16 C39 Si4 -158.3(6) . . . . ?
N5 C6B C3A C06 178(2) . . . . ?
C20 N4 C14 N8 -178.9(6) . . . . ?
C20 N4 C14 C36 58.1(9) . . . . ?
C20 C21 C0 C22 54.4(11) . . . . ?
C20 C18A C15A C22 -57.6(12) . . . . ?
C41 C28 C10 N13 -175.0(6) . . . . ?
C41 C28 C10 C27 1.1(10) . . . . ?
C41 C25 C26 C27 1.1(13) . . . . ?
C27 C10 N13 C16 0.1(13) . . . . ?
C27 C10 N13 C17 -177.3(8) . . . . ?
C21 C20 C18A C15A 55.4(10) . . . . ?
C31 C32 C33 C34 0.4(13) . . . . ?
C34 C12 C15 N3 178.4(6) . . . . ?
C34 C12 C15 C31 -1.2(10) . . . . ?
C29 O7 C30 C11A 14.7(10) . . . . ?
C29 C17A C11A C30 30.5(12) . . . . ?
C30 O7 C29 C17A 4.1(9) . . . . ?
C39 C16 N5 Y2 -117.2(6) . . . . ?
C39 C16 N5 C6B 85.1(15) . . . . ?
C39 C16 N5 C6A 50.9(10) . . . . ?
C40 O5 C12H C2W -4(2) . . . . ?
C40 O5 C12H C2X 27(2) . . . . ?
C40 C1E C2W C12H -48(4) . . . . ?
C35 O1 C19A C1 -7.6(15) . . . . ?
C35 O1 C19A C1A -37.8(13) . . . . ?
C35 C2A C1A C19A -55(3) . . . . ?
C23 Si1 C24 Y1 61.5(7) . . . . ?
C0 C22 C15A C18A 55.7(12) . . . . ?
C19A O1 C35 C2 33.9(12) . . . . ?
C19A O1 C35 C2A 1.0(18) . . . . ?
C19A C1 C2 C35 39(2) . . . . ?
C18A C20 C21 C0 -54.5(9) . . . . ?
C16A C6B C3A C06 -6(4) . . . . ?
C16A C4A C05 C06 24(3) . . . . ?
C16A C4A C05 C06A -54.2(18) . . . . ?
C15A C22 C0 C21 -55.1(12) . . . . ?
C14A Si6 C36 C14 -70.4(8) . . . . ?
C12H O5 C40 C1E -27.6(18) . . . . ?
C12H O5 C40 C1F -3.8(18) . . . . ?
C12H C2X C1F C40 39(4) . . . . ?
C12A Si1 C24 Y1 -59.1(7) . . . . ?
C10A Si1 C24 Y1 -179.4(6) . . . . ?
C9A Si3 C19 Y2 56.0(8) . . . . ?
C8A Si3 C19 Y2 -62.3(8) . . . . ?
C7A Si4 C39 C16 -51.2(9) . . . . ?
C6B C16A C4A C05 -1(2) . . . . ?
C6B C3A C06 C05 26(3) . . . . ?
C4A C16A C6B N5 168.1(15) . . . . ?
C4A C16A C6B C3A -9(3) . . . . ?
C4A C16A C6A N5 -160.9(12) . . . . ?
C4A C16A C6A C3B -40(2) . . . . ?
C4A C05 C06 C3A -37(3) . . . . ?
C4A C05 C06A C3B 66(2) . . . . ?
C01 Si4 C39 C16 -172.2(9) . . . . ?
C05 C06A C3B C6A -67(3) . . . . ?
C08 Si3 C19 Y2 178.2(8) . . . . ?
C02 Si4 C39 C16 69.9(8) . . . . ?
C04 Si6 C36 C14 -175.1(9) . . . . ?
C09 Si6 C36 C14 68.8(18) . . . . ?
C06A C3B C6A N5 170(2) . . . . ?
C06A C3B C6A C16A 50(3) . . . . ?
C09A Si6 C36 C14 33.8(13) . . . . ?
C04A Si6 C36 C14 156.3(18) . . . . ?
C6A C16A C4A C05 47(2) . . . . ?
C1AA O2 C2AA C3 -12.5(19) . . . . ?
C1AA O2 C2AA C3AA 14(2) . . . . ?
C2AA O2 C1AA C4 -6.4(19) . . . . ?
C2AA O2 C1AA C4AA 15(3) . . . . ?
C2AA C3 C4 C1AA -28(4) . . . . ?
C2AA C3AA C4AA C1AA 45(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1476271'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H110 Gd2 N4 O4 Si4'
_chemical_formula_weight         1402.40

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   17.006(3)
_cell_length_b                   15.194(3)
_cell_length_c                   31.049(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.666(8)
_cell_angle_gamma                90.00
_cell_volume                     7231(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_T_max  0.7230
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  CCD
_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            80089
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         27.37
_reflns_number_total             16101
_reflns_number_gt                10442
_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)+(0.0659P)²+4.6877P] 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         16101
_refine_ls_number_parameters     870
_refine_ls_number_restraints     737
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.4297(3) 0.2239(3) 0.26950(17) 0.0844(12) Uani 1 1 d DU . .
C55A C 0.4583(13) 0.3134(9) 0.2739(10) 0.097(3) Uani 0.466(12) 1 d PDU A 1
H55A H 0.4096 0.3510 0.2546 0.116 Uiso 0.466(12) 1 calc PR A 1
H55B H 0.4799 0.3321 0.3069 0.116 Uiso 0.466(12) 1 calc PR A 1
C56A C 0.5250(13) 0.3219(11) 0.2588(8) 0.105(3) Uani 0.466(12) 1 d PDU A 1
H56A H 0.5802 0.3355 0.2856 0.126 Uiso 0.466(12) 1 calc PR A 1
H56B H 0.5112 0.3681 0.2351 0.126 Uiso 0.466(12) 1 calc PR A 1
C57A C 0.5291(13) 0.2367(11) 0.2382(8) 0.111(3) Uani 0.466(12) 1 d PDU A 1
H57A H 0.5176 0.2439 0.2050 0.133 Uiso 0.466(12) 1 calc PR A 1
H57B H 0.5869 0.2116 0.2552 0.133 Uiso 0.466(12) 1 calc PR A 1
C58A C 0.4666(14) 0.1800(12) 0.2416(10) 0.104(3) Uani 0.466(12) 1 d PDU A 1
H58A H 0.4938 0.1253 0.2569 0.125 Uiso 0.466(12) 1 calc PR A 1
H58B H 0.4214 0.1667 0.2100 0.125 Uiso 0.466(12) 1 calc PR A 1
C55B C 0.4766(10) 0.3053(9) 0.2857(9) 0.100(3) Uani 0.534(12) 1 d PDU A 2
H55C H 0.4508 0.3507 0.2617 0.120 Uiso 0.534(12) 1 calc PR A 2
H55D H 0.4743 0.3245 0.3149 0.120 Uiso 0.534(12) 1 calc PR A 2
C56B C 0.5637(10) 0.2903(11) 0.2939(8) 0.121(4) Uani 0.534(12) 1 d PDU A 2
H56C H 0.6020 0.2921 0.3278 0.146 Uiso 0.534(12) 1 calc PR A 2
H56D H 0.5826 0.3346 0.2780 0.146 Uiso 0.534(12) 1 calc PR A 2
C57B C 0.5656(10) 0.2036(11) 0.2747(8) 0.120(3) Uani 0.534(12) 1 d PDU A 2
H57C H 0.5906 0.2073 0.2520 0.144 Uiso 0.534(12) 1 calc PR A 2
H57D H 0.6013 0.1641 0.3002 0.144 Uiso 0.534(12) 1 calc PR A 2
C58B C 0.4805(11) 0.1716(12) 0.2521(8) 0.103(3) Uani 0.534(12) 1 d PDU A 2
H58C H 0.4786 0.1100 0.2598 0.123 Uiso 0.534(12) 1 calc PR A 2
H58D H 0.4580 0.1773 0.2177 0.123 Uiso 0.534(12) 1 calc PR A 2
O4 O 0.2076(3) 0.0922(3) 0.30724(15) 0.0836(11) Uani 1 1 d DU . .
C59A C 0.1214(14) 0.063(3) 0.2774(5) 0.100(3) Uani 0.561(18) 1 d PDU A 1
H59A H 0.1228 0.0097 0.2604 0.119 Uiso 0.561(18) 1 calc PR A 1
H59B H 0.0891 0.1077 0.2543 0.119 Uiso 0.561(18) 1 calc PR A 1
C60A C 0.0807(9) 0.0450(15) 0.3103(6) 0.106(3) Uani 0.561(18) 1 d PDU A 1
H60A H 0.0255 0.0760 0.2992 0.128 Uiso 0.561(18) 1 calc PR A 1
H60B H 0.0691 -0.0175 0.3103 0.128 Uiso 0.561(18) 1 calc PR A 1
C61A C 0.1313(10) 0.0700(15) 0.3527(5) 0.108(3) Uani 0.561(18) 1 d PDU A 1
H61A H 0.1497 0.0194 0.3739 0.130 Uiso 0.561(18) 1 calc PR A 1
H61B H 0.1003 0.1100 0.3643 0.130 Uiso 0.561(18) 1 calc PR A 1
C62A C 0.2079(10) 0.1143(13) 0.3527(4) 0.098(3) Uani 0.561(18) 1 d PDU A 1
H62A H 0.2037 0.1774 0.3556 0.118 Uiso 0.561(18) 1 calc PR A 1
H62B H 0.2609 0.0935 0.3789 0.118 Uiso 0.561(18) 1 calc PR A 1
C59B C 0.1263(19) 0.059(4) 0.2732(6) 0.100(3) Uani 0.439(18) 1 d PDU A 2
H59C H 0.1341 0.0243 0.2490 0.120 Uiso 0.439(18) 1 calc PR A 2
H59D H 0.0861 0.1066 0.2576 0.120 Uiso 0.439(18) 1 calc PR A 2
C60B C 0.0932(13) 0.0031(16) 0.3010(7) 0.109(3) Uani 0.439(18) 1 d PDU A 2
H60C H 0.0330 0.0184 0.2928 0.131 Uiso 0.439(18) 1 calc PR A 2
H60D H 0.0950 -0.0582 0.2928 0.131 Uiso 0.439(18) 1 calc PR A 2
C61B C 0.1393(12) 0.0139(18) 0.3459(7) 0.108(3) Uani 0.439(18) 1 d PDU A 2
H61C H 0.1624 -0.0424 0.3608 0.130 Uiso 0.439(18) 1 calc PR A 2
H61D H 0.1033 0.0375 0.3603 0.130 Uiso 0.439(18) 1 calc PR A 2
C62B C 0.2118(13) 0.0751(17) 0.3539(5) 0.102(3) Uani 0.439(18) 1 d PDU A 2
H62C H 0.2049 0.1292 0.3684 0.122 Uiso 0.439(18) 1 calc PR A 2
H62D H 0.2673 0.0486 0.3746 0.122 Uiso 0.439(18) 1 calc PR A 2
Gd1 Gd 0.085036(17) 0.273396(16) 0.112862(9) 0.05410(9) Uani 1 1 d . B .
Gd2 Gd 0.323693(17) 0.158139(17) 0.294013(9) 0.05638(9) Uani 1 1 d . A .
Si1 Si -0.16254(12) 0.33816(13) 0.03592(8) 0.0842(6) Uani 1 1 d . B .
Si2 Si 0.25510(14) 0.53898(12) 0.31753(10) 0.1007(7) Uani 1 1 d . . .
Si4 Si 0.37190(15) 0.0724(2) 0.08740(8) 0.1120(7) Uani 1 1 d U B .
O1 O 0.0055(3) 0.1411(3) 0.10679(16) 0.0778(11) Uani 1 1 d U . .
O2 O 0.1746(3) 0.4061(3) 0.13173(15) 0.0766(11) Uani 1 1 d . . .
N1 N 0.1197(3) 0.2909(3) 0.19660(16) 0.0589(11) Uani 1 1 d . . .
N3 N 0.2612(3) 0.1135(3) 0.21094(15) 0.0589(11) Uani 1 1 d . . .
N4 N 0.1501(3) 0.2276(3) 0.06754(15) 0.0596(11) Uani 1 1 d . . .
C1 C 0.0653(3) 0.2887(3) 0.2189(2) 0.0567(13) Uani 1 1 d . B .
C2 C -0.0263(4) 0.2760(4) 0.1987(3) 0.0718(17) Uani 1 1 d . . .
H2 H -0.0582 0.2654 0.1662 0.086 Uiso 1 1 calc R B .
C3 C -0.0663(4) 0.2800(4) 0.2289(3) 0.086(2) Uani 1 1 d . B .
H3 H -0.1265 0.2727 0.2163 0.103 Uiso 1 1 calc R . .
C4 C -0.0190(4) 0.2947(5) 0.2780(3) 0.0845(19) Uani 1 1 d . . .
H4 H -0.0479 0.2961 0.2974 0.101 Uiso 1 1 calc R B .
C5 C 0.0695(4) 0.3072(4) 0.2977(2) 0.0690(15) Uani 1 1 d . B .
H5 H 0.1006 0.3168 0.3304 0.083 Uiso 1 1 calc R . .
C6 C 0.1125(3) 0.3053(3) 0.26847(19) 0.0527(12) Uani 1 1 d . . .
C7 C 0.2005(3) 0.3198(3) 0.27630(18) 0.0511(12) Uani 1 1 d . B .
C8 C 0.1997(3) 0.3106(3) 0.23287(19) 0.0542(12) Uani 1 1 d . B .
H8 H 0.2495 0.3172 0.2279 0.065 Uiso 1 1 calc R . .
C9 C 0.2764(3) 0.3483(3) 0.3232(2) 0.0598(13) Uani 1 1 d DU . .
H9 H 0.2537 0.3569 0.3470 0.072 Uiso 1 1 calc R B .
N2 N 0.3402(3) 0.2754(3) 0.33955(16) 0.0677(12) Uani 1 1 d DU A .
C10A C 0.4068(7) 0.2981(9) 0.3887(3) 0.115(3) Uani 0.650(10) 1 d PDU A 1
H10A H 0.4252 0.3599 0.3925 0.138 Uiso 0.650(10) 1 calc PR A 1
C11A C 0.3706(8) 0.2676(10) 0.4246(4) 0.131(3) Uani 0.650(10) 1 d PDU A 1
H11A H 0.3700 0.2039 0.4267 0.157 Uiso 0.650(10) 1 calc PR A 1
H11B H 0.3123 0.2901 0.4158 0.157 Uiso 0.650(10) 1 calc PR A 1
C12A C 0.4397(9) 0.3104(11) 0.4733(5) 0.175(4) Uani 0.650(10) 1 d PDU A 1
H12A H 0.4572 0.3687 0.4681 0.210 Uiso 0.650(10) 1 calc PR A 1
H12B H 0.4171 0.3134 0.4971 0.210 Uiso 0.650(10) 1 calc PR A 1
C13A C 0.5160(9) 0.2433(11) 0.4877(5) 0.160(4) Uani 0.650(10) 1 d PDU A 1
H13A H 0.5591 0.2530 0.5203 0.192 Uiso 0.650(10) 1 calc PR A 1
H13B H 0.4948 0.1833 0.4845 0.192 Uiso 0.650(10) 1 calc PR A 1
C14A C 0.5542(9) 0.2628(13) 0.4516(5) 0.156(4) Uani 0.650(10) 1 d PDU A 1
H14A H 0.6078 0.2301 0.4599 0.187 Uiso 0.650(10) 1 calc PR A 1
H14B H 0.5663 0.3251 0.4513 0.187 Uiso 0.650(10) 1 calc PR A 1
C15A C 0.4823(7) 0.2326(9) 0.4020(4) 0.117(3) Uani 0.650(10) 1 d PDU A 1
H15A H 0.5049 0.2333 0.3782 0.140 Uiso 0.650(10) 1 calc PR A 1
H15B H 0.4629 0.1734 0.4041 0.140 Uiso 0.650(10) 1 calc PR A 1
C10B C 0.3970(11) 0.2742(19) 0.3894(5) 0.117(3) Uani 0.350(10) 1 d PDU A 2
H10B H 0.3912 0.2120 0.3958 0.140 Uiso 0.350(10) 1 calc PR A 2
C11B C 0.3799(16) 0.3146(17) 0.4295(6) 0.136(4) Uani 0.350(10) 1 d PDU A 2
H11C H 0.3178 0.3172 0.4206 0.163 Uiso 0.350(10) 1 calc PR A 2
H11D H 0.4037 0.3737 0.4367 0.163 Uiso 0.350(10) 1 calc PR A 2
C12B C 0.4276(15) 0.2513(18) 0.4739(7) 0.156(4) Uani 0.350(10) 1 d PDU A 2
H12C H 0.4079 0.2604 0.4986 0.187 Uiso 0.350(10) 1 calc PR A 2
H12D H 0.4216 0.1898 0.4647 0.187 Uiso 0.350(10) 1 calc PR A 2
C13B C 0.5219(15) 0.286(2) 0.4889(8) 0.161(4) Uani 0.350(10) 1 d PDU A 2
H13C H 0.5218 0.3494 0.4850 0.194 Uiso 0.350(10) 1 calc PR A 2
H13D H 0.5591 0.2716 0.5220 0.194 Uiso 0.350(10) 1 calc PR A 2
C14B C 0.5535(16) 0.239(2) 0.4553(8) 0.151(4) Uani 0.350(10) 1 d PDU A 2
H14C H 0.5463 0.1760 0.4560 0.182 Uiso 0.350(10) 1 calc PR A 2
H14D H 0.6143 0.2523 0.4641 0.182 Uiso 0.350(10) 1 calc PR A 2
C15B C 0.4944(11) 0.2770(19) 0.4055(7) 0.125(4) Uani 0.350(10) 1 d PDU A 2
H15C H 0.5109 0.3379 0.4048 0.150 Uiso 0.350(10) 1 calc PR A 2
H15D H 0.5070 0.2454 0.3821 0.150 Uiso 0.350(10) 1 calc PR A 2
C16 C 0.2370(3) 0.0300(3) 0.1924(2) 0.0576(13) Uani 1 1 d . A .
C17 C 0.2390(4) -0.0489(4) 0.2166(2) 0.0726(16) Uani 1 1 d . . .
H17 H 0.2570 -0.0491 0.2495 0.087 Uiso 1 1 calc R A .
C18 C 0.2142(5) -0.1244(4) 0.1912(3) 0.089(2) Uani 1 1 d . A .
H18 H 0.2149 -0.1765 0.2070 0.106 Uiso 1 1 calc R . .
C19 C 0.1877(5) -0.1264(4) 0.1422(3) 0.089(2) Uani 1 1 d . . .
H19 H 0.1719 -0.1797 0.1260 0.107 Uiso 1 1 calc R A .
C20 C 0.1846(4) -0.0500(4) 0.1173(2) 0.0735(16) Uani 1 1 d . A .
H20 H 0.1661 -0.0514 0.0844 0.088 Uiso 1 1 calc R . .
C21 C 0.2096(3) 0.0291(3) 0.14246(19) 0.0561(12) Uani 1 1 d . . .
C22 C 0.2191(3) 0.1172(3) 0.12942(18) 0.0532(12) Uani 1 1 d . A .
C23 C 0.2501(3) 0.1630(3) 0.17165(19) 0.0555(12) Uani 1 1 d . A .
H23 H 0.2626 0.2228 0.1736 0.067 Uiso 1 1 calc R . .
C24 C 0.2090(4) 0.1513(4) 0.0816(2) 0.0611(14) Uani 1 1 d . A .
H24 H 0.1812 0.1048 0.0580 0.073 Uiso 1 1 calc R . .
C25 C 0.1346(4) 0.2648(4) 0.0209(2) 0.0720(16) Uani 1 1 d . B .
H25 H 0.1899 0.2885 0.0232 0.086 Uiso 1 1 calc R . .
C26 C 0.1003(7) 0.2018(5) -0.0195(2) 0.111(3) Uani 1 1 d . . .
H26A H 0.0473 0.1753 -0.0210 0.134 Uiso 1 1 calc R B .
H26B H 0.1427 0.1552 -0.0138 0.134 Uiso 1 1 calc R . .
C27 C 0.0804(8) 0.2458(6) -0.0679(3) 0.139(4) Uani 1 1 d . B .
H27A H 0.1341 0.2691 -0.0673 0.167 Uiso 1 1 calc R . .
H27B H 0.0577 0.2021 -0.0931 0.167 Uiso 1 1 calc R . .
C28 C 0.0160(6) 0.3184(6) -0.0785(3) 0.111(3) Uani 1 1 d . . .
H28A H -0.0393 0.2949 -0.0818 0.133 Uiso 1 1 calc R B .
H28B H 0.0067 0.3466 -0.1083 0.133 Uiso 1 1 calc R . .
C29 C 0.0492(6) 0.3831(5) -0.0393(3) 0.119(3) Uani 1 1 d . B .
H29A H 0.0061 0.4292 -0.0458 0.143 Uiso 1 1 calc R . .
H29B H 0.1018 0.4099 -0.0382 0.143 Uiso 1 1 calc R . .
C30 C 0.0700(5) 0.3414(4) 0.0104(2) 0.087(2) Uani 1 1 d . . .
H30A H 0.0948 0.3858 0.0352 0.105 Uiso 1 1 calc R B .
H30B H 0.0165 0.3202 0.0108 0.105 Uiso 1 1 calc R . .
C31 C -0.0483(4) 0.3618(4) 0.0764(2) 0.0762(17) Uani 1 1 d . . .
H31A H -0.0520 0.3898 0.1036 0.091 Uiso 1 1 calc R B .
H31B H -0.0327 0.4085 0.0603 0.091 Uiso 1 1 calc R . .
C32 C -0.1753(6) 0.2910(7) -0.0222(3) 0.134(3) Uani 1 1 d . . .
H32A H -0.1626 0.3355 -0.0403 0.202 Uiso 1 1 calc R B .
H32B H -0.2341 0.2707 -0.0399 0.202 Uiso 1 1 calc R . .
H32C H -0.1357 0.2426 -0.0164 0.202 Uiso 1 1 calc R . .
C33 C -0.2369(5) 0.4353(6) 0.0184(4) 0.147(4) Uani 1 1 d . . .
H33A H -0.2259 0.4704 0.0461 0.221 Uiso 1 1 calc R B .
H33B H -0.2964 0.4156 0.0045 0.221 Uiso 1 1 calc R . .
H33C H -0.2267 0.4701 -0.0045 0.221 Uiso 1 1 calc R . .
C34 C -0.2088(5) 0.2592(6) 0.0643(3) 0.121(3) Uani 1 1 d . . .
H34A H -0.1680 0.2123 0.0788 0.181 Uiso 1 1 calc R B .
H34B H -0.2623 0.2353 0.0405 0.181 Uiso 1 1 calc R . .
H34C H -0.2202 0.2889 0.0883 0.181 Uiso 1 1 calc R . .
C35 C 0.3003(4) 0.1681(5) 0.0836(3) 0.0836(19) Uani 1 1 d . . .
H35A H 0.3321 0.2055 0.1110 0.100 Uiso 1 1 calc R B .
H35B H 0.2921 0.2017 0.0554 0.100 Uiso 1 1 calc R . .
C36 C 0.4110(6) 0.0079(6) 0.1429(3) 0.1202(14) Uani 1 1 d U . .
H36A H 0.3620 -0.0149 0.1469 0.180 Uiso 1 1 calc R B .
H36B H 0.4451 0.0450 0.1695 0.180 Uiso 1 1 calc R . .
H36C H 0.4464 -0.0400 0.1412 0.180 Uiso 1 1 calc R . .
C37 C 0.4741(6) 0.1204(7) 0.0870(4) 0.1328(16) Uani 1 1 d U . .
H37A H 0.4963 0.0807 0.0708 0.199 Uiso 1 1 calc R B .
H37B H 0.5173 0.1288 0.1192 0.199 Uiso 1 1 calc R . .
H37C H 0.4607 0.1759 0.0706 0.199 Uiso 1 1 calc R . .
C38 C 0.3141(6) 0.0021(6) 0.0353(3) 0.1352(15) Uani 1 1 d U . .
H38A H 0.2845 -0.0440 0.0436 0.203 Uiso 1 1 calc R B .
H38B H 0.3552 -0.0233 0.0253 0.203 Uiso 1 1 calc R . .
H38C H 0.2724 0.0366 0.0098 0.203 Uiso 1 1 calc R . .
C39 C 0.4283(4) 0.0392(4) 0.3309(2) 0.0850(18) Uani 1 1 d DU . .
H39A H 0.4300 0.0100 0.3035 0.102 Uiso 1 1 calc R A .
H39B H 0.4834 0.0705 0.3460 0.102 Uiso 1 1 calc R . .
Si3 Si 0.44320(15) -0.05145(13) 0.37194(8) 0.0958(6) Uani 1 1 d DU A .
C40A C 0.512(3) -0.022(3) 0.4349(7) 0.139(8) Uani 0.203(19) 1 d PDU A 1
H40A H 0.5178 -0.0718 0.4550 0.208 Uiso 0.203(19) 1 calc PR A 1
H40B H 0.4859 0.0260 0.4441 0.208 Uiso 0.203(19) 1 calc PR A 1
H40C H 0.5690 -0.0045 0.4384 0.208 Uiso 0.203(19) 1 calc PR A 1
C41A C 0.504(3) -0.1465(19) 0.3603(17) 0.124(15) Uani 0.203(19) 1 d PDU A 1
H41A H 0.4738 -0.1640 0.3274 0.186 Uiso 0.203(19) 1 calc PR A 1
H41B H 0.5058 -0.1952 0.3804 0.186 Uiso 0.203(19) 1 calc PR A 1
H41C H 0.5619 -0.1284 0.3670 0.186 Uiso 0.203(19) 1 calc PR A 1
C42A C 0.3396(17) -0.106(2) 0.3639(17) 0.105(9) Uani 0.203(19) 1 d PDU A 1
H42A H 0.3038 -0.1152 0.3305 0.158 Uiso 0.203(19) 1 calc PR A 1
H42B H 0.3092 -0.0684 0.3767 0.158 Uiso 0.203(19) 1 calc PR A 1
H42C H 0.3524 -0.1610 0.3804 0.158 Uiso 0.203(19) 1 calc PR A 1
C40B C 0.4496(11) -0.0090(8) 0.4313(3) 0.132(5) Uani 0.797(19) 1 d PDU A 2
H40D H 0.4924 0.0371 0.4431 0.198 Uiso 0.797(19) 1 calc PR A 2
H40E H 0.4660 -0.0563 0.4540 0.198 Uiso 0.797(19) 1 calc PR A 2
H40F H 0.3937 0.0136 0.4265 0.198 Uiso 0.797(19) 1 calc PR A 2
C41B C 0.5484(10) -0.1113(11) 0.3917(7) 0.159(6) Uani 0.797(19) 1 d PDU A 2
H41D H 0.5955 -0.0730 0.4109 0.239 Uiso 0.797(19) 1 calc PR A 2
H41E H 0.5560 -0.1301 0.3643 0.239 Uiso 0.797(19) 1 calc PR A 2
H41F H 0.5479 -0.1618 0.4102 0.239 Uiso 0.797(19) 1 calc PR A 2
C42B C 0.3511(8) -0.1306(8) 0.3485(5) 0.118(4) Uani 0.797(19) 1 d PDU A 2
H42D H 0.3614 -0.1770 0.3714 0.177 Uiso 0.797(19) 1 calc PR A 2
H42E H 0.3463 -0.1551 0.3190 0.177 Uiso 0.797(19) 1 calc PR A 2
H42F H 0.2979 -0.1007 0.3431 0.177 Uiso 0.797(19) 1 calc PR A 2
C43 C 0.3140(4) 0.4370(4) 0.3163(2) 0.0712(16) Uani 1 1 d . B .
H43A H 0.3172 0.4349 0.2859 0.085 Uiso 1 1 calc R . .
H43B H 0.3733 0.4418 0.3410 0.085 Uiso 1 1 calc R . .
C44 C 0.1373(5) 0.5340(5) 0.2789(4) 0.131(4) Uani 1 1 d . . .
H44A H 0.1274 0.5345 0.2461 0.197 Uiso 1 1 calc R . .
H44B H 0.1092 0.5840 0.2851 0.197 Uiso 1 1 calc R . .
H44C H 0.1138 0.4809 0.2855 0.197 Uiso 1 1 calc R . .
C45 C 0.3033(6) 0.6312(5) 0.2990(5) 0.158(5) Uani 1 1 d . . .
H45A H 0.2788 0.6332 0.2647 0.237 Uiso 1 1 calc R . .
H45B H 0.3653 0.6233 0.3117 0.237 Uiso 1 1 calc R . .
H45C H 0.2909 0.6854 0.3107 0.237 Uiso 1 1 calc R . .
C46 C 0.2727(7) 0.5573(8) 0.3806(4) 0.181(5) Uani 1 1 d . . .
H46A H 0.3342 0.5606 0.4010 0.271 Uiso 1 1 calc R . .
H46B H 0.2479 0.5093 0.3906 0.271 Uiso 1 1 calc R . .
H46C H 0.2452 0.6113 0.3826 0.271 Uiso 1 1 calc R . .
C50 C 0.0075(5) 0.0867(4) 0.1450(3) 0.0971(19) Uani 1 1 d DU B .
H50A H -0.0294 0.1113 0.1586 0.116 Uiso 1 1 calc R . .
H50B H 0.0665 0.0823 0.1701 0.116 Uiso 1 1 calc R . .
C49 C -0.0245(6) 0.0000(5) 0.1245(4) 0.122(2) Uani 1 1 d DU . .
H49A H 0.0232 -0.0385 0.1278 0.147 Uiso 0.61(3) 1 calc PR B 1
H49B H -0.0578 -0.0273 0.1396 0.147 Uiso 0.61(3) 1 calc PR B 1
H49C H -0.0765 -0.0149 0.1285 0.147 Uiso 0.39(3) 1 calc PR B 2
H49D H 0.0195 -0.0443 0.1406 0.147 Uiso 0.39(3) 1 calc PR B 2
C48A C -0.0795(13) 0.0200(13) 0.0747(5) 0.116(4) Uani 0.61(3) 1 d PDU B 1
H48A H -0.1341 0.0466 0.0706 0.139 Uiso 0.61(3) 1 calc PR B 1
H48B H -0.0916 -0.0323 0.0549 0.139 Uiso 0.61(3) 1 calc PR B 1
C47A C -0.0205(12) 0.0873(13) 0.0630(5) 0.094(3) Uani 0.61(3) 1 d PDU B 1
H47A H 0.0289 0.0591 0.0609 0.113 Uiso 0.61(3) 1 calc PR B 1
H47B H -0.0535 0.1209 0.0342 0.113 Uiso 0.61(3) 1 calc PR B 1
C48B C -0.045(3) 0.0030(12) 0.0737(6) 0.112(4) Uani 0.39(3) 1 d PDU B 2
H48C H -0.0002 -0.0278 0.0678 0.135 Uiso 0.39(3) 1 calc PR B 2
H48D H -0.1007 -0.0241 0.0547 0.135 Uiso 0.39(3) 1 calc PR B 2
C47B C -0.046(2) 0.1036(13) 0.0609(8) 0.097(4) Uani 0.39(3) 1 d PDU B 2
H47C H -0.1053 0.1268 0.0473 0.116 Uiso 0.39(3) 1 calc PR B 2
H47D H -0.0206 0.1138 0.0389 0.116 Uiso 0.39(3) 1 calc PR B 2
C51 C 0.1536(5) 0.4848(5) 0.1506(3) 0.106(2) Uani 1 1 d . B .
H51A H 0.1583 0.4746 0.1825 0.128 Uiso 1 1 calc R . .
H51B H 0.0949 0.5046 0.1302 0.128 Uiso 1 1 calc R . .
C52 C 0.2180(9) 0.5491(7) 0.1517(6) 0.188(6) Uani 1 1 d . . .
H52A H 0.1894 0.5952 0.1285 0.225 Uiso 1 1 calc R B .
H52B H 0.2457 0.5760 0.1831 0.225 Uiso 1 1 calc R . .
C53 C 0.2806(8) 0.5085(7) 0.1412(6) 0.188(6) Uani 1 1 d . B .
H53A H 0.3365 0.5091 0.1691 0.226 Uiso 1 1 calc R . .
H53B H 0.2868 0.5397 0.1156 0.226 Uiso 1 1 calc R . .
C54 C 0.2535(5) 0.4188(5) 0.1269(3) 0.107(3) Uani 1 1 d . B .
H54A H 0.2436 0.4093 0.0940 0.128 Uiso 1 1 calc R . .
H54B H 0.2979 0.3779 0.1472 0.128 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
O3 C55B 1.439(12) . ?
O3 C58A 1.435(13) . ?
O3 C55A 1.431(12) . ?
O3 C58B 1.440(11) . ?
O3 Gd2 2.454(4) . ?
C55A C56A 1.407(14) . ?
C55A H55A 0.9700 . ?
C55A H55B 0.9700 . ?
C56A C57A 1.458(16) . ?
C56A H56A 0.9700 . ?
C56A H56B 0.9700 . ?
C57A C58A 1.406(15) . ?
C57A H57A 0.9700 . ?
C57A H57B 0.9700 . ?
C58A H58A 0.9700 . ?
C58A H58B 0.9700 . ?
C55B C56B 1.408(14) . ?
C55B H55C 0.9700 . ?
C55B H55D 0.9700 . ?
C56B C57B 1.452(16) . ?
C56B H56C 0.9700 . ?
C56B H56D 0.9700 . ?
C57B C58B 1.395(15) . ?
C57B H57C 0.9700 . ?
C57B H57D 0.9700 . ?
C58B H58C 0.9700 . ?
C58B H58D 0.9700 . ?
O4 C59A 1.425(12) . ?
O4 C62B 1.442(13) . ?
O4 C59B 1.420(13) . ?
O4 C62A 1.448(11) . ?
O4 Gd2 2.403(4) . ?
C59A C60A 1.485(14) . ?
C59A H59A 0.9700 . ?
C59A H59B 0.9700 . ?
C60A C61A 1.281(15) . ?
C60A H60A 0.9700 . ?
C60A H60B 0.9700 . ?
C61A C62A 1.467(13) . ?
C61A H61A 0.9700 . ?
C61A H61B 0.9700 . ?
C62A H62A 0.9700 . ?
C62A H62B 0.9700 . ?
C59B C60B 1.483(16) . ?
C59B H59C 0.9700 . ?
C59B H59D 0.9700 . ?
C60B C61B 1.281(17) . ?
C60B H60C 0.9700 . ?
C60B H60D 0.9700 . ?
C61B C62B 1.477(15) . ?
C61B H61C 0.9700 . ?
C61B H61D 0.9700 . ?
C62B H62C 0.9700 . ?
C62B H62D 0.9700 . ?
Gd1 N4 2.244(4) . ?
Gd1 O1 2.384(4) . ?
Gd1 N1 2.419(4) . ?
Gd1 O2 2.441(4) . ?
Gd1 C31 2.450(6) . ?
Gd2 N2 2.216(5) . ?
Gd2 N3 2.422(4) . ?
Gd2 C39 2.444(6) . ?
Si1 C31 1.835(6) . ?
Si1 C34 1.854(8) . ?
Si1 C32 1.865(9) . ?
Si1 C33 1.866(8) . ?
Si2 C44 1.837(8) . ?
Si2 C45 1.838(9) . ?
Si2 C43 1.854(6) . ?
Si2 C46 1.868(10) . ?
Si4 C36 1.837(8) . ?
Si4 C38 1.828(10) . ?
Si4 C35 1.868(7) . ?
Si4 C37 1.891(9) . ?
O1 C47B 1.43(2) . ?
O1 C50 1.435(7) . ?
O1 C47A 1.479(17) . ?
O2 C54 1.425(8) . ?
O2 C51 1.443(8) . ?
N1 C1 1.376(7) . ?
N1 C8 1.372(6) . ?
N3 C23 1.375(6) . ?
N3 C16 1.380(6) . ?
N4 C25 1.469(7) . ?
N4 C24 1.470(7) . ?
C1 C6 1.416(7) . ?
C1 C2 1.418(7) . ?
C2 C3 1.377(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.425(7) . ?
C7 C8 1.350(7) . ?
C7 C9 1.531(7) . ?
C8 H8 0.9300 . ?
C9 N2 1.478(7) . ?
C9 C43 1.545(8) . ?
C9 H9 0.9800 . ?
N2 C10B 1.427(13) . ?
N2 C10A 1.495(10) . ?
C10A C15A 1.533(8) . ?
C10A C11A 1.558(8) . ?
C10A H10A 0.9800 . ?
C11A C12A 1.598(8) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13A 1.555(8) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.546(8) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.563(8) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C10B C15B 1.510(9) . ?
C10B C11B 1.522(9) . ?
C10B H10B 0.9800 . ?
C11B C12B 1.587(9) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.555(9) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.540(9) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.544(9) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16 C17 1.408(7) . ?
C16 C21 1.413(7) . ?
C17 C18 1.352(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.428(7) . ?
C22 C23 1.371(7) . ?
C22 C24 1.511(7) . ?
C23 H23 0.9300 . ?
C24 C35 1.547(8) . ?
C24 H24 0.9800 . ?
C25 C26 1.481(9) . ?
C25 C30 1.536(9) . ?
C25 H25 0.9800 . ?
C26 C27 1.543(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.487(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.475(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.562(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
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 Si3 1.819(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
Si3 C40A 1.848(16) . ?
Si3 C42B 1.855(10) . ?
Si3 C42A 1.860(16) . ?
Si3 C41A 1.896(18) . ?
Si3 C40B 1.909(10) . ?
Si3 C41B 1.858(10) . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
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 . ?
C50 C49 1.461(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C49 C48A 1.451(14) . ?
C49 C48B 1.463(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
C48A C47A 1.582(16) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C48B C47B 1.577(18) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C51 C52 1.458(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.385(14) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.446(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 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
C55B O3 C58A 106.8(10) . . ?
C55B O3 C55A 15.4(18) . . ?
C58A O3 C55A 106.3(10) . . ?
C55B O3 C58B 105.9(9) . . ?
C58A O3 C58B 13(2) . . ?
C55A O3 C58B 109.0(10) . . ?
C55B O3 Gd2 127.8(8) . . ?
C58A O3 Gd2 124.7(7) . . ?
C55A O3 Gd2 128.6(7) . . ?
C58B O3 Gd2 122.1(8) . . ?
C56A C55A O3 110.1(11) . . ?
C56A C55A H55A 109.6 . . ?
O3 C55A H55A 109.6 . . ?
C56A C55A H55B 109.6 . . ?
O3 C55A H55B 109.6 . . ?
H55A C55A H55B 108.1 . . ?
C55A C56A C57A 105.3(10) . . ?
C55A C56A H56A 110.7 . . ?
C57A C56A H56A 110.7 . . ?
C55A C56A H56B 110.7 . . ?
C57A C56A H56B 110.7 . . ?
H56A C56A H56B 108.8 . . ?
C58A C57A C56A 109.3(10) . . ?
C58A C57A H57A 109.8 . . ?
C56A C57A H57A 109.8 . . ?
C58A C57A H57B 109.9 . . ?
C56A C57A H57B 109.8 . . ?
H57A C57A H57B 108.3 . . ?
C57A C58A O3 107.6(11) . . ?
C57A C58A H58A 110.2 . . ?
O3 C58A H58A 110.2 . . ?
C57A C58A H58B 110.2 . . ?
O3 C58A H58B 110.2 . . ?
H58A C58A H58B 108.5 . . ?
C56B C55B O3 107.7(10) . . ?
C56B C55B H55C 110.2 . . ?
O3 C55B H55C 110.2 . . ?
C56B C55B H55D 110.2 . . ?
O3 C55B H55D 110.2 . . ?
H55C C55B H55D 108.5 . . ?
C55B C56B C57B 106.4(10) . . ?
C55B C56B H56C 110.5 . . ?
C57B C56B H56C 110.5 . . ?
C55B C56B H56D 110.4 . . ?
C57B C56B H56D 110.5 . . ?
H56C C56B H56D 108.6 . . ?
C58B C57B C56B 108.7(10) . . ?
C58B C57B H57C 109.9 . . ?
C56B C57B H57C 110.0 . . ?
C58B C57B H57D 110.0 . . ?
C56B C57B H57D 110.0 . . ?
H57C C57B H57D 108.3 . . ?
C57B C58B O3 106.2(10) . . ?
C57B C58B H58C 110.5 . . ?
O3 C58B H58C 110.5 . . ?
C57B C58B H58D 110.5 . . ?
O3 C58B H58D 110.5 . . ?
H58C C58B H58D 108.7 . . ?
C59A O4 C62B 100.7(10) . . ?
C59A O4 C59B 8(3) . . ?
C62B O4 C59B 107.0(10) . . ?
C59A O4 C62A 105.9(11) . . ?
C62B O4 C62A 23.9(11) . . ?
C59B O4 C62A 113.5(15) . . ?
C59A O4 Gd2 135.2(7) . . ?
C62B O4 Gd2 124.0(7) . . ?
C59B O4 Gd2 128.9(8) . . ?
C62A O4 Gd2 114.4(6) . . ?
O4 C59A C60A 105.4(9) . . ?
O4 C59A H59A 110.7 . . ?
C60A C59A H59A 110.7 . . ?
O4 C59A H59B 110.6 . . ?
C60A C59A H59B 110.7 . . ?
H59A C59A H59B 108.8 . . ?
C61A C60A C59A 110.4(10) . . ?
C61A C60A H60A 109.6 . . ?
C59A C60A H60A 109.6 . . ?
C61A C60A H60B 109.6 . . ?
C59A C60A H60B 109.6 . . ?
H60A C60A H60B 108.1 . . ?
C60A C61A C62A 109.6(10) . . ?
C60A C61A H61A 109.8 . . ?
C62A C61A H61A 109.8 . . ?
C60A C61A H61B 109.7 . . ?
C62A C61A H61B 109.7 . . ?
H61A C61A H61B 108.2 . . ?
O4 C62A C61A 105.5(9) . . ?
O4 C62A H62A 110.6 . . ?
C61A C62A H62A 110.7 . . ?
O4 C62A H62B 110.7 . . ?
C61A C62A H62B 110.6 . . ?
H62A C62A H62B 108.8 . . ?
O4 C59B C60B 105.2(12) . . ?
O4 C59B H59C 110.7 . . ?
C60B C59B H59C 110.7 . . ?
O4 C59B H59D 110.7 . . ?
C60B C59B H59D 110.7 . . ?
H59C C59B H59D 108.8 . . ?
C61B C60B C59B 110.7(12) . . ?
C61B C60B H60C 109.5 . . ?
C59B C60B H60C 109.5 . . ?
C61B C60B H60D 109.4 . . ?
C59B C60B H60D 109.5 . . ?
H60C C60B H60D 108.1 . . ?
C60B C61B C62B 109.5(11) . . ?
C60B C61B H61C 109.8 . . ?
C62B C61B H61C 109.8 . . ?
C60B C61B H61D 109.7 . . ?
C62B C61B H61D 109.7 . . ?
H61C C61B H61D 108.2 . . ?
O4 C62B C61B 105.7(11) . . ?
O4 C62B H62C 110.6 . . ?
C61B C62B H62C 110.6 . . ?
O4 C62B H62D 110.6 . . ?
C61B C62B H62D 110.6 . . ?
H62C C62B H62D 108.7 . . ?
N4 Gd1 O1 96.07(16) . . ?
N4 Gd1 N1 138.70(15) . . ?
O1 Gd1 N1 92.49(15) . . ?
N4 Gd1 O2 88.89(15) . . ?
O1 Gd1 O2 171.60(15) . . ?
N1 Gd1 O2 79.35(15) . . ?
N4 Gd1 C31 119.3(2) . . ?
O1 Gd1 C31 92.63(17) . . ?
N1 Gd1 C31 100.5(2) . . ?
O2 Gd1 C31 90.84(17) . . ?
N2 Gd2 O4 96.47(17) . . ?
N2 Gd2 N3 141.32(15) . . ?
O4 Gd2 N3 92.94(15) . . ?
N2 Gd2 C39 115.5(2) . . ?
O4 Gd2 C39 95.6(2) . . ?
N3 Gd2 C39 100.7(2) . . ?
N2 Gd2 O3 87.90(16) . . ?
O4 Gd2 O3 172.62(15) . . ?
N3 Gd2 O3 79.98(15) . . ?
C39 Gd2 O3 87.9(2) . . ?
C31 Si1 C34 110.0(3) . . ?
C31 Si1 C32 112.5(4) . . ?
C34 Si1 C32 108.4(5) . . ?
C31 Si1 C33 115.3(4) . . ?
C34 Si1 C33 106.1(4) . . ?
C32 Si1 C33 104.0(5) . . ?
C44 Si2 C45 109.6(5) . . ?
C44 Si2 C43 113.5(3) . . ?
C45 Si2 C43 108.2(4) . . ?
C44 Si2 C46 108.9(5) . . ?
C45 Si2 C46 108.9(5) . . ?
C43 Si2 C46 107.6(4) . . ?
C36 Si4 C38 110.8(5) . . ?
C36 Si4 C35 115.8(4) . . ?
C38 Si4 C35 108.3(4) . . ?
C36 Si4 C37 104.6(4) . . ?
C38 Si4 C37 111.3(5) . . ?
C35 Si4 C37 106.0(4) . . ?
C47B O1 C50 112.2(9) . . ?
C47B O1 C47A 19.0(15) . . ?
C50 O1 C47A 109.4(7) . . ?
C47B O1 Gd1 119.9(9) . . ?
C50 O1 Gd1 127.7(4) . . ?
C47A O1 Gd1 118.2(6) . . ?
C54 O2 C51 110.0(5) . . ?
C54 O2 Gd1 127.1(4) . . ?
C51 O2 Gd1 122.9(4) . . ?
C1 N1 C8 103.6(4) . . ?
C1 N1 Gd1 129.4(3) . . ?
C8 N1 Gd1 126.8(3) . . ?
C23 N3 C16 103.3(4) . . ?
C23 N3 Gd2 128.3(3) . . ?
C16 N3 Gd2 128.0(3) . . ?
C25 N4 C24 113.8(4) . . ?
C25 N4 Gd1 125.0(4) . . ?
C24 N4 Gd1 121.1(3) . . ?
N1 C1 C6 110.8(5) . . ?
N1 C1 C2 129.0(6) . . ?
C6 C1 C2 120.1(5) . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 121.8(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 120.2(5) . . ?
C5 C6 C7 134.0(5) . . ?
C1 C6 C7 105.8(5) . . ?
C8 C7 C6 105.0(4) . . ?
C8 C7 C9 128.2(5) . . ?
C6 C7 C9 126.6(5) . . ?
C7 C8 N1 114.8(5) . . ?
C7 C8 H8 122.6 . . ?
N1 C8 H8 122.6 . . ?
N2 C9 C7 107.8(4) . . ?
N2 C9 C43 114.5(4) . . ?
C7 C9 C43 110.2(5) . . ?
N2 C9 H9 108.0 . . ?
C7 C9 H9 108.0 . . ?
C43 C9 H9 108.0 . . ?
C10B N2 C9 115.7(10) . . ?
C10B N2 C10A 15.7(15) . . ?
C9 N2 C10A 107.3(6) . . ?
C10B N2 Gd2 121.4(11) . . ?
C9 N2 Gd2 120.8(3) . . ?
C10A N2 Gd2 131.8(5) . . ?
N2 C10A C15A 107.6(8) . . ?
N2 C10A C11A 107.5(9) . . ?
C15A C10A C11A 99.1(11) . . ?
N2 C10A H10A 113.8 . . ?
C15A C10A H10A 113.8 . . ?
C11A C10A H10A 113.8 . . ?
C10A C11A C12A 101.5(10) . . ?
C10A C11A H11A 111.5 . . ?
C12A C11A H11A 111.5 . . ?
C10A C11A H11B 111.5 . . ?
C12A C11A H11B 111.5 . . ?
H11A C11A H11B 109.3 . . ?
C13A C12A C11A 100.6(10) . . ?
C13A C12A H12A 111.7 . . ?
C11A C12A H12A 111.7 . . ?
C13A C12A H12B 111.6 . . ?
C11A C12A H12B 111.6 . . ?
H12A C12A H12B 109.4 . . ?
C14A C13A C12A 103.1(13) . . ?
C14A C13A H13A 111.1 . . ?
C12A C13A H13A 111.1 . . ?
C14A C13A H13B 111.1 . . ?
C12A C13A H13B 111.2 . . ?
H13A C13A H13B 109.1 . . ?
C13A C14A C15A 105.2(11) . . ?
C13A C14A H14A 110.7 . . ?
C15A C14A H14A 110.7 . . ?
C13A C14A H14B 110.7 . . ?
C15A C14A H14B 110.7 . . ?
H14A C14A H14B 108.8 . . ?
C10A C15A C14A 106.4(10) . . ?
C10A C15A H15A 110.5 . . ?
C14A C15A H15A 110.5 . . ?
C10A C15A H15B 110.5 . . ?
C14A C15A H15B 110.5 . . ?
H15A C15A H15B 108.7 . . ?
N2 C10B C15B 119.2(13) . . ?
N2 C10B C11B 127.0(13) . . ?
C15B C10B C11B 106.8(16) . . ?
N2 C10B H10B 98.8 . . ?
C15B C10B H10B 98.8 . . ?
C11B C10B H10B 98.8 . . ?
C10B C11B C12B 105.0(15) . . ?
C10B C11B H11C 110.7 . . ?
C12B C11B H11C 110.7 . . ?
C10B C11B H11D 110.8 . . ?
C12B C11B H11D 110.7 . . ?
H11C C11B H11D 108.8 . . ?
C13B C12B C11B 97.3(14) . . ?
C13B C12B H12C 112.3 . . ?
C11B C12B H12C 112.3 . . ?
C13B C12B H12D 112.3 . . ?
C11B C12B H12D 112.3 . . ?
H12C C12B H12D 109.9 . . ?
C14B C13B C12B 104.9(18) . . ?
C14B C13B H13C 110.8 . . ?
C12B C13B H13C 110.8 . . ?
C14B C13B H13D 110.8 . . ?
C12B C13B H13D 110.8 . . ?
H13C C13B H13D 108.8 . . ?
C13B C14B C15B 103.9(16) . . ?
C13B C14B H14C 111.0 . . ?
C15B C14B H14C 111.0 . . ?
C13B C14B H14D 111.0 . . ?
C15B C14B H14D 111.0 . . ?
H14C C14B H14D 109.0 . . ?
C10B C15B C14B 117.7(16) . . ?
C10B C15B H15C 107.9 . . ?
C14B C15B H15C 107.9 . . ?
C10B C15B H15D 107.8 . . ?
C14B C15B H15D 107.9 . . ?
H15C C15B H15D 107.2 . . ?
N3 C16 C17 128.8(5) . . ?
N3 C16 C21 111.3(4) . . ?
C17 C16 C21 119.9(5) . . ?
C18 C17 C16 118.7(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 122.1(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 118.8(6) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C16 119.8(5) . . ?
C20 C21 C22 133.9(5) . . ?
C16 C21 C22 106.2(4) . . ?
C23 C22 C21 104.3(4) . . ?
C23 C22 C24 126.8(5) . . ?
C21 C22 C24 128.4(5) . . ?
C22 C23 N3 114.8(4) . . ?
C22 C23 H23 122.6 . . ?
N3 C23 H23 122.6 . . ?
N4 C24 C22 109.5(4) . . ?
N4 C24 C35 115.1(5) . . ?
C22 C24 C35 109.3(5) . . ?
N4 C24 H24 107.5 . . ?
C22 C24 H24 107.5 . . ?
C35 C24 H24 107.5 . . ?
N4 C25 C26 115.0(5) . . ?
N4 C25 C30 107.8(5) . . ?
C26 C25 C30 109.1(6) . . ?
N4 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C30 C25 H25 108.2 . . ?
C25 C26 C27 112.6(7) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 111.5(8) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 109.3(8) . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 C30 112.8(6) . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C25 C30 C29 110.6(6) . . ?
C25 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
Si1 C31 Gd1 134.6(3) . . ?
Si1 C31 H31A 103.5 . . ?
Gd1 C31 H31A 103.5 . . ?
Si1 C31 H31B 103.5 . . ?
Gd1 C31 H31B 103.5 . . ?
H31A C31 H31B 105.3 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 C35 Si4 119.3(5) . . ?
C24 C35 H35A 107.5 . . ?
Si4 C35 H35A 107.5 . . ?
C24 C35 H35B 107.5 . . ?
Si4 C35 H35B 107.5 . . ?
H35A C35 H35B 107.0 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 Gd2 137.7(4) . . ?
Si3 C39 H39A 102.7 . . ?
Gd2 C39 H39A 102.7 . . ?
Si3 C39 H39B 102.7 . . ?
Gd2 C39 H39B 102.7 . . ?
H39A C39 H39B 105.0 . . ?
C40A Si3 C42B 127.9(15) . . ?
C40A Si3 C39 112.9(12) . . ?
C42B Si3 C39 112.3(5) . . ?
C40A Si3 C42A 112.3(17) . . ?
C42B Si3 C42A 21.8(13) . . ?
C39 Si3 C42A 113.9(13) . . ?
C40A Si3 C41A 103.8(13) . . ?
C42B Si3 C41A 82.3(13) . . ?
C39 Si3 C41A 111.4(13) . . ?
C42A Si3 C41A 101.4(12) . . ?
C40A Si3 C40B 32.1(17) . . ?
C42B Si3 C40B 106.4(6) . . ?
C39 Si3 C40B 110.6(4) . . ?
C42A Si3 C40B 86.2(15) . . ?
C41A Si3 C40B 129.2(14) . . ?
C40A Si3 C41B 71.9(16) . . ?
C42B Si3 C41B 109.9(6) . . ?
C39 Si3 C41B 115.1(5) . . ?
C42A Si3 C41B 123.2(13) . . ?
C41A Si3 C41B 33.5(12) . . ?
C40B Si3 C41B 101.6(6) . . ?
Si3 C40A H40A 109.5 . . ?
Si3 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
Si3 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
Si3 C41A H41A 109.5 . . ?
Si3 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
Si3 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
Si3 C42A H42A 109.5 . . ?
Si3 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
Si3 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
Si3 C40B H40D 109.5 . . ?
Si3 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
Si3 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
Si3 C41B H41D 109.5 . . ?
Si3 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
Si3 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
Si3 C42B H42D 109.5 . . ?
Si3 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
Si3 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C9 C43 Si2 117.8(4) . . ?
C9 C43 H43A 107.9 . . ?
Si2 C43 H43A 107.9 . . ?
C9 C43 H43B 107.9 . . ?
Si2 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C50 C49 106.7(7) . . ?
O1 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
O1 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C48A C49 C50 102.9(9) . . ?
C48A C49 C48B 26.2(12) . . ?
C50 C49 C48B 108.1(10) . . ?
C48A C49 H49A 111.2 . . ?
C50 C49 H49A 111.2 . . ?
C48B C49 H49A 85.7 . . ?
C48A C49 H49B 111.2 . . ?
C50 C49 H49B 111.2 . . ?
C48B C49 H49B 128.3 . . ?
H49A C49 H49B 109.1 . . ?
C48A C49 H49C 88.9 . . ?
C50 C49 H49C 110.1 . . ?
C48B C49 H49C 110.1 . . ?
H49A C49 H49C 127.8 . . ?
H49B C49 H49C 23.9 . . ?
C48A C49 H49D 133.7 . . ?
C50 C49 H49D 110.1 . . ?
C48B C49 H49D 110.1 . . ?
H49A C49 H49D 26.1 . . ?
H49B C49 H49D 86.3 . . ?
H49C C49 H49D 108.4 . . ?
C49 C48A C47A 101.5(11) . . ?
C49 C48A H48A 111.5 . . ?
C47A C48A H48A 111.5 . . ?
C49 C48A H48B 111.5 . . ?
C47A C48A H48B 111.5 . . ?
H48A C48A H48B 109.3 . . ?
O1 C47A C48A 96.5(12) . . ?
O1 C47A H47A 112.4 . . ?
C48A C47A H47A 112.4 . . ?
O1 C47A H47B 112.5 . . ?
C48A C47A H47B 112.4 . . ?
H47A C47A H47B 110.0 . . ?
C47B C48B C49 105.7(14) . . ?
C47B C48B H48C 110.6 . . ?
C49 C48B H48C 110.6 . . ?
C47B C48B H48D 110.6 . . ?
C49 C48B H48D 110.6 . . ?
H48C C48B H48D 108.7 . . ?
C48B C47B O1 101.5(15) . . ?
C48B C47B H47C 111.5 . . ?
O1 C47B H47C 111.5 . . ?
C48B C47B H47D 111.5 . . ?
O1 C47B H47D 111.5 . . ?
H47C C47B H47D 109.3 . . ?
O2 C51 C52 104.4(7) . . ?
O2 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
O2 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C53 C52 C51 110.0(8) . . ?
C53 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C52 C53 C54 108.5(9) . . ?
C52 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O2 C54 C53 106.5(8) . . ?
O2 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
O2 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 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
C55B O3 C55A C56A 82(4) . . . . ?
C58A O3 C55A C56A -12(3) . . . . ?
C58B O3 C55A C56A 1(2) . . . . ?
Gd2 O3 C55A C56A 175.4(13) . . . . ?
O3 C55A C56A C57A 8(3) . . . . ?
C55A C56A C57A C58A 0(3) . . . . ?
C56A C57A C58A O3 -7(3) . . . . ?
C55B O3 C58A C57A -4(2) . . . . ?
C55A O3 C58A C57A 12(3) . . . . ?
C58B O3 C58A C57A -92(5) . . . . ?
Gd2 O3 C58A C57A -175.6(14) . . . . ?
C58A O3 C55B C56B -34(2) . . . . ?
C55A O3 C55B C56B -124(5) . . . . ?
C58B O3 C55B C56B -20(2) . . . . ?
Gd2 O3 C55B C56B 136.7(13) . . . . ?
O3 C55B C56B C57B 10(2) . . . . ?
C55B C56B C57B C58B 5(3) . . . . ?
C56B C57B C58B O3 -17(2) . . . . ?
C55B O3 C58B C57B 23(2) . . . . ?
C58A O3 C58B C57B 119(6) . . . . ?
C55A O3 C58B C57B 39(2) . . . . ?
Gd2 O3 C58B C57B -135.5(13) . . . . ?
C62B O4 C59A C60A 9(3) . . . . ?
C59B O4 C59A C60A 153(28) . . . . ?
C62A O4 C59A C60A -15(3) . . . . ?
Gd2 O4 C59A C60A -169.3(11) . . . . ?
O4 C59A C60A C61A 7(4) . . . . ?
C59A C60A C61A C62A 5(3) . . . . ?
C59A O4 C62A C61A 18(2) . . . . ?
C62B O4 C62A C61A -62(3) . . . . ?
C59B O4 C62A C61A 17(3) . . . . ?
Gd2 O4 C62A C61A 178.3(9) . . . . ?
C60A C61A C62A O4 -15(2) . . . . ?
C59A O4 C59B C60B -50(23) . . . . ?
C62B O4 C59B C60B -13(4) . . . . ?
C62A O4 C59B C60B -38(4) . . . . ?
Gd2 O4 C59B C60B 163.5(15) . . . . ?
O4 C59B C60B C61B 10(4) . . . . ?
C59B C60B C61B C62B -3(3) . . . . ?
C59A O4 C62B C61B 17(2) . . . . ?
C59B O4 C62B C61B 12(3) . . . . ?
C62A O4 C62B C61B 122(4) . . . . ?
Gd2 O4 C62B C61B -165.0(12) . . . . ?
C60B C61B C62B O4 -6(3) . . . . ?
C59A O4 Gd2 N2 125(3) . . . . ?
C62B O4 Gd2 N2 -52.9(14) . . . . ?
C59B O4 Gd2 N2 131(3) . . . . ?
C62A O4 Gd2 N2 -27.7(9) . . . . ?
C59A O4 Gd2 N3 -18(3) . . . . ?
C62B O4 Gd2 N3 164.7(14) . . . . ?
C59B O4 Gd2 N3 -12(3) . . . . ?
C62A O4 Gd2 N3 -170.1(9) . . . . ?
C59A O4 Gd2 C39 -119(3) . . . . ?
C62B O4 Gd2 C39 63.6(14) . . . . ?
C59B O4 Gd2 C39 -113(3) . . . . ?
C62A O4 Gd2 C39 88.8(9) . . . . ?
C59A O4 Gd2 O3 -2(3) . . . . ?
C62B O4 Gd2 O3 -179(25) . . . . ?
C59B O4 Gd2 O3 5(3) . . . . ?
C62A O4 Gd2 O3 -153.8(13) . . . . ?
C55B O3 Gd2 N2 2.2(12) . . . . ?
C58A O3 Gd2 N2 171.6(15) . . . . ?
C55A O3 Gd2 N2 -17.3(15) . . . . ?
C58B O3 Gd2 N2 155.9(12) . . . . ?
C55B O3 Gd2 O4 128.8(15) . . . . ?
C58A O3 Gd2 O4 -62(2) . . . . ?
C55A O3 Gd2 O4 109.2(18) . . . . ?
C58B O3 Gd2 O4 -77.5(17) . . . . ?
C55B O3 Gd2 N3 145.3(12) . . . . ?
C58A O3 Gd2 N3 -45.3(15) . . . . ?
C55A O3 Gd2 N3 125.8(15) . . . . ?
C58B O3 Gd2 N3 -61.0(12) . . . . ?
C55B O3 Gd2 C39 -113.4(12) . . . . ?
C58A O3 Gd2 C39 56.0(15) . . . . ?
C55A O3 Gd2 C39 -133.0(15) . . . . ?
C58B O3 Gd2 C39 40.3(12) . . . . ?
N4 Gd1 O1 C47B -51.1(17) . . . . ?
N1 Gd1 O1 C47B 169.4(17) . . . . ?
O2 Gd1 O1 C47B -176.9(19) . . . . ?
C31 Gd1 O1 C47B 68.8(17) . . . . ?
N4 Gd1 O1 C50 123.5(5) . . . . ?
N1 Gd1 O1 C50 -16.0(5) . . . . ?
O2 Gd1 O1 C50 -2.4(13) . . . . ?
C31 Gd1 O1 C50 -116.7(5) . . . . ?
N4 Gd1 O1 C47A -29.4(10) . . . . ?
N1 Gd1 O1 C47A -168.9(10) . . . . ?
O2 Gd1 O1 C47A -155.2(13) . . . . ?
C31 Gd1 O1 C47A 90.5(10) . . . . ?
N4 Gd1 O2 C54 -18.8(6) . . . . ?
O1 Gd1 O2 C54 107.4(11) . . . . ?
N1 Gd1 O2 C54 121.4(6) . . . . ?
C31 Gd1 O2 C54 -138.1(6) . . . . ?
N4 Gd1 O2 C51 162.0(5) . . . . ?
O1 Gd1 O2 C51 -71.7(12) . . . . ?
N1 Gd1 O2 C51 -57.8(5) . . . . ?
C31 Gd1 O2 C51 42.7(5) . . . . ?
N4 Gd1 N1 C1 -152.7(4) . . . . ?
O1 Gd1 N1 C1 -50.6(4) . . . . ?
O2 Gd1 N1 C1 131.4(4) . . . . ?
C31 Gd1 N1 C1 42.6(4) . . . . ?
N4 Gd1 N1 C8 31.4(5) . . . . ?
O1 Gd1 N1 C8 133.5(4) . . . . ?
O2 Gd1 N1 C8 -44.5(4) . . . . ?
C31 Gd1 N1 C8 -133.4(4) . . . . ?
N2 Gd2 N3 C23 29.5(6) . . . . ?
O4 Gd2 N3 C23 133.6(4) . . . . ?
C39 Gd2 N3 C23 -130.1(5) . . . . ?
O3 Gd2 N3 C23 -44.3(4) . . . . ?
N2 Gd2 N3 C16 -158.1(4) . . . . ?
O4 Gd2 N3 C16 -53.9(5) . . . . ?
C39 Gd2 N3 C16 42.3(5) . . . . ?
O3 Gd2 N3 C16 128.2(5) . . . . ?
O1 Gd1 N4 C25 114.1(4) . . . . ?
N1 Gd1 N4 C25 -145.2(4) . . . . ?
O2 Gd1 N4 C25 -72.7(4) . . . . ?
C31 Gd1 N4 C25 17.6(5) . . . . ?
O1 Gd1 N4 C24 -61.5(4) . . . . ?
N1 Gd1 N4 C24 39.3(5) . . . . ?
O2 Gd1 N4 C24 111.7(4) . . . . ?
C31 Gd1 N4 C24 -158.0(4) . . . . ?
C8 N1 C1 C6 -1.1(6) . . . . ?
Gd1 N1 C1 C6 -177.8(3) . . . . ?
C8 N1 C1 C2 176.2(5) . . . . ?
Gd1 N1 C1 C2 -0.4(8) . . . . ?
N1 C1 C2 C3 -177.5(5) . . . . ?
C6 C1 C2 C3 -0.4(8) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C5 C6 C1 -1.5(9) . . . . ?
C4 C5 C6 C7 176.2(6) . . . . ?
N1 C1 C6 C5 179.2(5) . . . . ?
C2 C1 C6 C5 1.6(8) . . . . ?
N1 C1 C6 C7 0.9(6) . . . . ?
C2 C1 C6 C7 -176.7(5) . . . . ?
C5 C6 C7 C8 -178.3(6) . . . . ?
C1 C6 C7 C8 -0.4(5) . . . . ?
C5 C6 C7 C9 -3.6(9) . . . . ?
C1 C6 C7 C9 174.3(5) . . . . ?
C6 C7 C8 N1 -0.3(6) . . . . ?
C9 C7 C8 N1 -174.9(5) . . . . ?
C1 N1 C8 C7 0.9(6) . . . . ?
Gd1 N1 C8 C7 177.7(3) . . . . ?
C8 C7 C9 N2 -71.7(7) . . . . ?
C6 C7 C9 N2 114.8(5) . . . . ?
C8 C7 C9 C43 53.9(7) . . . . ?
C6 C7 C9 C43 -119.6(5) . . . . ?
C7 C9 N2 C10B -157.2(13) . . . . ?
C43 C9 N2 C10B 79.8(13) . . . . ?
C7 C9 N2 C10A -171.5(7) . . . . ?
C43 C9 N2 C10A 65.5(8) . . . . ?
C7 C9 N2 Gd2 6.7(6) . . . . ?
C43 C9 N2 Gd2 -116.3(5) . . . . ?
O4 Gd2 N2 C10B 88.0(12) . . . . ?
N3 Gd2 N2 C10B -169.1(11) . . . . ?
C39 Gd2 N2 C10B -11.3(12) . . . . ?
O3 Gd2 N2 C10B -98.0(12) . . . . ?
O4 Gd2 N2 C9 -75.0(4) . . . . ?
N3 Gd2 N2 C9 28.0(6) . . . . ?
C39 Gd2 N2 C9 -174.3(4) . . . . ?
O3 Gd2 N2 C9 99.1(4) . . . . ?
O4 Gd2 N2 C10A 102.7(8) . . . . ?
N3 Gd2 N2 C10A -154.4(8) . . . . ?
C39 Gd2 N2 C10A 3.3(9) . . . . ?
O3 Gd2 N2 C10A -83.3(8) . . . . ?
C10B N2 C10A C15A 66(4) . . . . ?
C9 N2 C10A C15A -169.1(9) . . . . ?
Gd2 N2 C10A C15A 13.1(15) . . . . ?
C10B N2 C10A C11A -40(3) . . . . ?
C9 N2 C10A C11A 85.0(10) . . . . ?
Gd2 N2 C10A C11A -92.9(10) . . . . ?
N2 C10A C11A C12A -170.7(9) . . . . ?
C15A C10A C11A C12A 77.5(12) . . . . ?
C10A C11A C12A C13A -79.5(15) . . . . ?
C11A C12A C13A C14A 72.9(15) . . . . ?
C12A C13A C14A C15A -68.2(15) . . . . ?
N2 C10A C15A C14A 175.3(11) . . . . ?
C11A C10A C15A C14A -72.9(14) . . . . ?
C13A C14A C15A C10A 69.8(16) . . . . ?
C9 N2 C10B C15B -122(2) . . . . ?
C10A N2 C10B C15B -62(4) . . . . ?
Gd2 N2 C10B C15B 74(3) . . . . ?
C9 N2 C10B C11B 25(3) . . . . ?
C10A N2 C10B C11B 85(5) . . . . ?
Gd2 N2 C10B C11B -139(2) . . . . ?
N2 C10B C11B C12B 147(2) . . . . ?
C15B C10B C11B C12B -63(3) . . . . ?
C10B C11B C12B C13B 79(2) . . . . ?
C11B C12B C13B C14B -81(2) . . . . ?
C12B C13B C14B C15B 66(3) . . . . ?
N2 C10B C15B C14B -156(2) . . . . ?
C11B C10B C15B C14B 51(3) . . . . ?
C13B C14B C15B C10B -52(3) . . . . ?
C23 N3 C16 C17 176.7(6) . . . . ?
Gd2 N3 C16 C17 2.8(8) . . . . ?
C23 N3 C16 C21 -1.3(6) . . . . ?
Gd2 N3 C16 C21 -175.2(3) . . . . ?
N3 C16 C17 C18 -178.1(6) . . . . ?
C21 C16 C17 C18 -0.2(9) . . . . ?
C16 C17 C18 C19 0.6(10) . . . . ?
C17 C18 C19 C20 -0.9(11) . . . . ?
C18 C19 C20 C21 0.8(10) . . . . ?
C19 C20 C21 C16 -0.4(9) . . . . ?
C19 C20 C21 C22 175.9(6) . . . . ?
N3 C16 C21 C20 178.4(5) . . . . ?
C17 C16 C21 C20 0.1(8) . . . . ?
N3 C16 C21 C22 1.1(6) . . . . ?
C17 C16 C21 C22 -177.1(5) . . . . ?
C20 C21 C22 C23 -177.1(6) . . . . ?
C16 C21 C22 C23 -0.4(6) . . . . ?
C20 C21 C22 C24 -4.3(10) . . . . ?
C16 C21 C22 C24 172.4(5) . . . . ?
C21 C22 C23 N3 -0.4(6) . . . . ?
C24 C22 C23 N3 -173.4(5) . . . . ?
C16 N3 C23 C22 1.1(6) . . . . ?
Gd2 N3 C23 C22 174.9(4) . . . . ?
C25 N4 C24 C22 -178.9(5) . . . . ?
Gd1 N4 C24 C22 -2.9(6) . . . . ?
C25 N4 C24 C35 57.4(7) . . . . ?
Gd1 N4 C24 C35 -126.6(5) . . . . ?
C23 C22 C24 N4 -59.2(7) . . . . ?
C21 C22 C24 N4 129.5(6) . . . . ?
C23 C22 C24 C35 67.8(7) . . . . ?
C21 C22 C24 C35 -103.5(7) . . . . ?
C24 N4 C25 C26 56.2(8) . . . . ?
Gd1 N4 C25 C26 -119.7(6) . . . . ?
C24 N4 C25 C30 178.2(5) . . . . ?
Gd1 N4 C25 C30 2.3(7) . . . . ?
N4 C25 C26 C27 176.7(7) . . . . ?
C30 C25 C26 C27 55.5(10) . . . . ?
C25 C26 C27 C28 -58.4(12) . . . . ?
C26 C27 C28 C29 56.9(11) . . . . ?
C27 C28 C29 C30 -56.7(11) . . . . ?
N4 C25 C30 C29 -179.0(6) . . . . ?
C26 C25 C30 C29 -53.4(8) . . . . ?
C28 C29 C30 C25 55.8(10) . . . . ?
C34 Si1 C31 Gd1 61.8(6) . . . . ?
C32 Si1 C31 Gd1 -59.2(6) . . . . ?
C33 Si1 C31 Gd1 -178.3(5) . . . . ?
N4 Gd1 C31 Si1 74.0(5) . . . . ?
O1 Gd1 C31 Si1 -24.5(5) . . . . ?
N1 Gd1 C31 Si1 -117.5(5) . . . . ?
O2 Gd1 C31 Si1 163.2(5) . . . . ?
N4 C24 C35 Si4 -166.4(4) . . . . ?
C22 C24 C35 Si4 69.8(6) . . . . ?
C36 Si4 C35 C24 -66.5(7) . . . . ?
C38 Si4 C35 C24 58.6(6) . . . . ?
C37 Si4 C35 C24 178.1(5) . . . . ?
N2 Gd2 C39 Si3 80.8(6) . . . . ?
O4 Gd2 C39 Si3 -19.1(6) . . . . ?
N3 Gd2 C39 Si3 -113.2(5) . . . . ?
O3 Gd2 C39 Si3 167.4(6) . . . . ?
Gd2 C39 Si3 C40A -93(2) . . . . ?
Gd2 C39 Si3 C42B 60.7(8) . . . . ?
Gd2 C39 Si3 C42A 37.1(17) . . . . ?
Gd2 C39 Si3 C41A 151.0(16) . . . . ?
Gd2 C39 Si3 C40B -58.1(8) . . . . ?
Gd2 C39 Si3 C41B -172.5(9) . . . . ?
N2 C9 C43 Si2 -158.3(4) . . . . ?
C7 C9 C43 Si2 79.9(5) . . . . ?
C44 Si2 C43 C9 -49.1(7) . . . . ?
C45 Si2 C43 C9 -171.0(6) . . . . ?
C46 Si2 C43 C9 71.5(6) . . . . ?
C47B O1 C50 C49 15.4(18) . . . . ?
C47A O1 C50 C49 -4.7(11) . . . . ?
Gd1 O1 C50 C49 -159.5(5) . . . . ?
O1 C50 C49 C48A -25.9(14) . . . . ?
O1 C50 C49 C48B 0.7(19) . . . . ?
C50 C49 C48A C47A 44(2) . . . . ?
C48B C49 C48A C47A -61(2) . . . . ?
C47B O1 C47A C48A -72(3) . . . . ?
C50 O1 C47A C48A 30.1(19) . . . . ?
Gd1 O1 C47A C48A -172.4(12) . . . . ?
C49 C48A C47A O1 -45(2) . . . . ?
C48A C49 C48B C47B 68(3) . . . . ?
C50 C49 C48B C47B -15(4) . . . . ?
C49 C48B C47B O1 23(4) . . . . ?
C50 O1 C47B C48B -23(3) . . . . ?
C47A O1 C47B C48B 62(3) . . . . ?
Gd1 O1 C47B C48B 152(2) . . . . ?
C54 O2 C51 C52 6.5(10) . . . . ?
Gd1 O2 C51 C52 -174.2(7) . . . . ?
O2 C51 C52 C53 -8.5(16) . . . . ?
C51 C52 C53 C54 7.3(19) . . . . ?
C51 O2 C54 C53 -2.4(11) . . . . ?
Gd1 O2 C54 C53 178.4(7) . . . . ?
C52 C53 C54 O2 -3.1(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.37
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.096
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1476272'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H115 Er3 N8 O5 Si'
_chemical_formula_weight         1750.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   15.8978(10)
_cell_length_b                   23.9240(15)
_cell_length_c                   24.6951(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6670(10)
_cell_angle_gamma                90.00
_cell_volume                     9346.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3540
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66372
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16457
_reflns_number_gt                11269
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0452P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16457
_refine_ls_number_parameters     853
_refine_ls_number_restraints     1550
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      1.023
_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
C7 C -0.3066(4) 0.7990(3) 0.2460(3) 0.0694(14) Uani 1 1 d U . .
H1 H -0.3271 0.8104 0.2782 0.083 Uiso 1 1 calc R . .
C6 C -0.3610(5) 0.7810(3) 0.2022(3) 0.0825(17) Uani 1 1 d U . .
H2 H -0.4187 0.7802 0.2055 0.099 Uiso 1 1 calc R . .
C5 C -0.3325(5) 0.7645(3) 0.1544(3) 0.0829(17) Uani 1 1 d U . .
H3 H -0.3713 0.7524 0.1261 0.099 Uiso 1 1 calc R . .
C4 C -0.2490(4) 0.7653(3) 0.1470(3) 0.0752(14) Uani 1 1 d U . .
H4 H -0.2306 0.7542 0.1141 0.090 Uiso 1 1 calc R . .
C3 C -0.1901(4) 0.7833(2) 0.1905(2) 0.0601(13) Uani 1 1 d U . .
C2 C -0.1009(4) 0.7876(2) 0.1975(2) 0.0569(13) Uani 1 1 d U . .
C1 C -0.0834(4) 0.8053(2) 0.2507(2) 0.0553(13) Uani 1 1 d U . .
H7 H -0.0288 0.8107 0.2670 0.066 Uiso 1 1 calc R . .
C8 C -0.2197(4) 0.7994(2) 0.2403(3) 0.0597(13) Uani 1 1 d U . .
C9 C -0.0395(4) 0.7698(2) 0.1577(2) 0.0638(14) Uani 1 1 d U . .
H9A H -0.0046 0.7396 0.1736 0.077 Uiso 1 1 calc R . .
H9B H -0.0711 0.7555 0.1250 0.077 Uiso 1 1 calc R . .
C10 C 0.0617(5) 0.7989(3) 0.0967(3) 0.0723(17) Uani 1 1 d U . .
C12 C 0.1017(5) 0.7403(3) 0.1026(3) 0.103(2) Uani 1 1 d U . .
H11A H 0.1356 0.7337 0.0732 0.154 Uiso 1 1 calc R . .
H11B H 0.0578 0.7126 0.1019 0.154 Uiso 1 1 calc R . .
H11C H 0.1366 0.7380 0.1366 0.154 Uiso 1 1 calc R . .
C13 C 0.0032(5) 0.7992(3) 0.0433(3) 0.105(2) Uani 1 1 d U . .
H12A H -0.0147 0.8368 0.0348 0.158 Uiso 1 1 calc R . .
H12B H -0.0454 0.7763 0.0474 0.158 Uiso 1 1 calc R . .
H12C H 0.0330 0.7847 0.0144 0.158 Uiso 1 1 calc R . .
C11 C 0.1300(6) 0.8409(4) 0.0914(3) 0.124(3) Uani 1 1 d U . .
H13A H 0.1051 0.8768 0.0829 0.187 Uiso 1 1 calc R . .
H13B H 0.1633 0.8297 0.0629 0.187 Uiso 1 1 calc R . .
H13C H 0.1655 0.8432 0.1251 0.187 Uiso 1 1 calc R . .
C20 C -0.0987(4) 1.0378(2) 0.2263(2) 0.0604(13) Uani 1 1 d U . .
H14 H -0.0928 1.0295 0.1900 0.072 Uiso 1 1 calc R . .
C19 C -0.1238(4) 1.0894(3) 0.2408(3) 0.0682(15) Uani 1 1 d U . .
H15 H -0.1357 1.1165 0.2141 0.082 Uiso 1 1 calc R . .
C18 C -0.1320(4) 1.1029(3) 0.2957(3) 0.0676(15) Uani 1 1 d U . .
H16 H -0.1496 1.1386 0.3045 0.081 Uiso 1 1 calc R . .
C17 C -0.1145(4) 1.0643(2) 0.3360(3) 0.0617(13) Uani 1 1 d U . .
H17 H -0.1190 1.0736 0.3722 0.074 Uiso 1 1 calc R . .
C16 C -0.0899(4) 1.0106(2) 0.3222(2) 0.0539(12) Uani 1 1 d U . .
C15 C -0.0683(4) 0.9611(2) 0.3531(2) 0.0508(12) Uani 1 1 d U . .
C14 C -0.0481(3) 0.9227(2) 0.3151(2) 0.0509(12) Uani 1 1 d U . .
H20 H -0.0306 0.8866 0.3244 0.061 Uiso 1 1 calc R . .
C21 C -0.0819(4) 0.9972(2) 0.2666(2) 0.0512(12) Uani 1 1 d U . .
C22 C -0.0625(4) 0.9552(2) 0.4134(2) 0.0622(14) Uani 1 1 d U . .
H22A H -0.0040 0.9595 0.4281 0.075 Uiso 1 1 calc R . .
H22B H -0.0949 0.9848 0.4283 0.075 Uiso 1 1 calc R . .
C23 C -0.0801(5) 0.8943(3) 0.4900(2) 0.0693(16) Uani 1 1 d U . .
C24 C 0.0118(5) 0.8986(3) 0.5129(3) 0.099(2) Uani 1 1 d U . .
H24A H 0.0458 0.8752 0.4922 0.148 Uiso 1 1 calc R . .
H24B H 0.0175 0.8867 0.5502 0.148 Uiso 1 1 calc R . .
H24C H 0.0303 0.9367 0.5108 0.148 Uiso 1 1 calc R . .
C26 C -0.1302(5) 0.9376(3) 0.5188(2) 0.100(2) Uani 1 1 d U . .
H25A H -0.1162 0.9744 0.5070 0.150 Uiso 1 1 calc R . .
H25B H -0.1163 0.9347 0.5575 0.150 Uiso 1 1 calc R . .
H25C H -0.1896 0.9311 0.5102 0.150 Uiso 1 1 calc R . .
C25 C -0.1119(5) 0.8357(3) 0.5020(3) 0.097(2) Uani 1 1 d U . .
H26A H -0.1677 0.8307 0.4840 0.146 Uiso 1 1 calc R . .
H26B H -0.1134 0.8313 0.5405 0.146 Uiso 1 1 calc R . .
H26C H -0.0745 0.8084 0.4890 0.146 Uiso 1 1 calc R . .
C46 C 0.0323(4) 1.0336(3) 0.1024(2) 0.0638(13) Uani 1 1 d U . .
H27 H -0.0232 1.0230 0.1060 0.077 Uiso 1 1 calc R . .
C45 C 0.0491(5) 1.0789(3) 0.0719(2) 0.0723(16) Uani 1 1 d U . .
H28 H 0.0048 1.0998 0.0548 0.087 Uiso 1 1 calc R . .
C44 C 0.1326(5) 1.0943(3) 0.0660(3) 0.0728(15) Uani 1 1 d U . .
H29 H 0.1425 1.1255 0.0451 0.087 Uiso 1 1 calc R . .
C43 C 0.1991(4) 1.0654(3) 0.0897(2) 0.0685(14) Uani 1 1 d U . .
H30 H 0.2543 1.0762 0.0853 0.082 Uiso 1 1 calc R . .
C42 C 0.1824(4) 1.0190(2) 0.1208(2) 0.0564(12) Uani 1 1 d U . .
C41 C 0.2360(4) 0.9795(2) 0.1524(2) 0.0587(13) Uani 1 1 d U . .
C40 C 0.1812(4) 0.9453(2) 0.1756(2) 0.0577(13) Uani 1 1 d U . .
H33 H 0.1990 0.9158 0.1984 0.069 Uiso 1 1 calc R . .
C47 C 0.0987(4) 1.0037(2) 0.1279(2) 0.0571(13) Uani 1 1 d U . .
C48 C 0.3301(4) 0.9698(3) 0.1535(3) 0.0734(14) Uani 1 1 d U . .
H35A H 0.3407 0.9417 0.1267 0.088 Uiso 1 1 calc R . .
H35B H 0.3575 1.0042 0.1440 0.088 Uiso 1 1 calc R . .
C49 C 0.4321(4) 0.9085(3) 0.2063(3) 0.0671(16) Uani 1 1 d U . .
C50 C 0.5042(4) 0.9270(3) 0.1716(3) 0.096(2) Uani 1 1 d U . .
H37A H 0.4823 0.9301 0.1341 0.144 Uiso 1 1 calc R . .
H37B H 0.5488 0.8998 0.1752 0.144 Uiso 1 1 calc R . .
H37C H 0.5260 0.9626 0.1844 0.144 Uiso 1 1 calc R . .
C51 C 0.3953(5) 0.8533(3) 0.1836(3) 0.091(2) Uani 1 1 d U . .
H38A H 0.3508 0.8415 0.2046 0.136 Uiso 1 1 calc R . .
H38B H 0.4389 0.8254 0.1857 0.136 Uiso 1 1 calc R . .
H38C H 0.3730 0.8584 0.1464 0.136 Uiso 1 1 calc R . .
C52 C 0.4703(4) 0.8993(3) 0.2636(3) 0.086(2) Uani 1 1 d U . .
H39A H 0.4936 0.9338 0.2782 0.129 Uiso 1 1 calc R . .
H39B H 0.5143 0.8718 0.2638 0.129 Uiso 1 1 calc R . .
H39C H 0.4275 0.8864 0.2854 0.129 Uiso 1 1 calc R . .
C33 C 0.1733(4) 0.7800(2) 0.2500(2) 0.0594(13) Uani 1 1 d U . .
H40 H 0.1295 0.7684 0.2247 0.071 Uiso 1 1 calc R . .
C32 C 0.2393(4) 0.7455(3) 0.2663(3) 0.0723(16) Uani 1 1 d U . .
H41 H 0.2401 0.7098 0.2515 0.087 Uiso 1 1 calc R . .
C31 C 0.3058(4) 0.7615(3) 0.3045(3) 0.0749(16) Uani 1 1 d U . .
H42 H 0.3492 0.7365 0.3152 0.090 Uiso 1 1 calc R . .
C30 C 0.3064(4) 0.8148(3) 0.3263(3) 0.0658(14) Uani 1 1 d U . .
H43 H 0.3505 0.8259 0.3515 0.079 Uiso 1 1 calc R . .
C29 C 0.2402(4) 0.8521(2) 0.3101(2) 0.0557(13) Uani 1 1 d U . .
C28 C 0.2191(4) 0.9069(2) 0.3257(2) 0.0552(13) Uani 1 1 d U . .
C27 C 0.1424(4) 0.9177(2) 0.2972(2) 0.0542(12) Uani 1 1 d U . .
H46 H 0.1133 0.9511 0.3003 0.065 Uiso 1 1 calc R . .
C34 C 0.1739(4) 0.8332(2) 0.2724(2) 0.0515(12) Uani 1 1 d U . .
C35 C 0.2656(4) 0.9400(3) 0.3719(2) 0.0647(14) Uani 1 1 d U . .
H48A H 0.2250 0.9615 0.3902 0.078 Uiso 1 1 calc R . .
H48B H 0.2937 0.9144 0.3982 0.078 Uiso 1 1 calc R . .
C36 C 0.3922(4) 0.9958(3) 0.3964(3) 0.0763(18) Uani 1 1 d U . .
C37 C 0.4463(5) 1.0390(4) 0.3711(3) 0.114(3) Uani 1 1 d U . .
H50A H 0.4698 1.0228 0.3403 0.170 Uiso 1 1 calc R . .
H50B H 0.4912 1.0508 0.3975 0.170 Uiso 1 1 calc R . .
H50C H 0.4121 1.0706 0.3594 0.170 Uiso 1 1 calc R . .
C39 C 0.4487(5) 0.9474(3) 0.4183(3) 0.103(2) Uani 1 1 d U . .
H51A H 0.4155 0.9208 0.4360 0.154 Uiso 1 1 calc R . .
H51B H 0.4930 0.9615 0.4439 0.154 Uiso 1 1 calc R . .
H51C H 0.4730 0.9296 0.3886 0.154 Uiso 1 1 calc R . .
C38 C 0.3513(5) 1.0220(3) 0.4442(3) 0.101(2) Uani 1 1 d U . .
H52A H 0.3148 1.0521 0.4310 0.151 Uiso 1 1 calc R . .
H52B H 0.3945 1.0361 0.4705 0.151 Uiso 1 1 calc R . .
H52C H 0.3188 0.9941 0.4609 0.151 Uiso 1 1 calc R . .
C53 C -0.3113(5) 0.9309(3) 0.3836(3) 0.0854(17) Uani 1 1 d U . .
H53A H -0.2834 0.9237 0.4196 0.102 Uiso 1 1 calc R . .
H53B H -0.3694 0.9181 0.3822 0.102 Uiso 1 1 calc R . .
C54 C -0.3076(5) 0.9907(3) 0.3699(3) 0.0902(17) Uani 1 1 d U . .
H54A H -0.2543 1.0069 0.3846 0.108 Uiso 1 1 calc R . .
H54B H -0.3535 1.0110 0.3839 0.108 Uiso 1 1 calc R . .
C55 C -0.3158(5) 0.9916(3) 0.3096(3) 0.0848(17) Uani 1 1 d U . .
H55A H -0.2841 1.0225 0.2963 0.102 Uiso 1 1 calc R . .
H55B H -0.3746 0.9952 0.2952 0.102 Uiso 1 1 calc R . .
C56 C -0.2804(4) 0.9369(3) 0.2932(3) 0.0694(13) Uani 1 1 d U . .
H56A H -0.3195 0.9184 0.2664 0.083 Uiso 1 1 calc R . .
H56B H -0.2272 0.9426 0.2777 0.083 Uiso 1 1 calc R . .
C57 C 0.0507(4) 0.7959(3) 0.3917(3) 0.0833(17) Uani 1 1 d U . .
H57A H 0.0592 0.8128 0.4275 0.100 Uiso 1 1 calc R . .
H57B H 0.0703 0.8218 0.3655 0.100 Uiso 1 1 calc R . .
C58 C 0.0975(5) 0.7433(3) 0.3910(3) 0.096(2) Uani 1 1 d U . .
H58A H 0.1080 0.7278 0.4273 0.115 Uiso 1 1 calc R . .
H58B H 0.1511 0.7486 0.3759 0.115 Uiso 1 1 calc R . .
C59 C 0.0403(5) 0.7066(3) 0.3554(3) 0.098(2) Uani 1 1 d U . .
H59A H 0.0488 0.7120 0.3174 0.117 Uiso 1 1 calc R . .
H59B H 0.0496 0.6676 0.3647 0.117 Uiso 1 1 calc R . .
C60 C -0.0442(4) 0.7244(3) 0.3663(3) 0.0799(16) Uani 1 1 d U . .
H60A H -0.0845 0.7178 0.3348 0.096 Uiso 1 1 calc R . .
H60B H -0.0625 0.7042 0.3970 0.096 Uiso 1 1 calc R . .
C61 C -0.2017(4) 0.9271(3) 0.1588(3) 0.0729(14) Uani 1 1 d U . .
H61A H -0.2107 0.9629 0.1757 0.088 Uiso 1 1 calc R . .
H61B H -0.2063 0.8980 0.1858 0.088 Uiso 1 1 calc R . .
C62 C -0.2645(5) 0.9185(4) 0.1129(3) 0.108(2) Uani 1 1 d U . .
H62A H -0.3001 0.9512 0.1064 0.130 Uiso 1 1 calc R . .
H62B H -0.2998 0.8864 0.1187 0.130 Uiso 1 1 calc R . .
C63 C -0.2137(6) 0.9089(5) 0.0681(3) 0.132(2) Uani 1 1 d U . .
H63A H -0.2200 0.8702 0.0567 0.159 Uiso 1 1 calc R . .
H63B H -0.2350 0.9321 0.0376 0.159 Uiso 1 1 calc R . .
C64 C -0.1301(5) 0.9199(4) 0.0806(3) 0.0936(18) Uani 1 1 d U . .
H64A H -0.1143 0.9541 0.0631 0.112 Uiso 1 1 calc R . .
H64B H -0.0957 0.8895 0.0689 0.112 Uiso 1 1 calc R . .
C65 C 0.1613(5) 1.0717(3) 0.3294(3) 0.0938(17) Uani 1 1 d U . .
H65A H 0.1263 1.0429 0.3434 0.113 Uiso 1 1 calc R . .
H65B H 0.2121 1.0754 0.3543 0.113 Uiso 1 1 calc R . .
C66 C 0.1173(5) 1.1227(3) 0.3265(3) 0.0897(19) Uani 1 1 d U . .
H66A H 0.1507 1.1516 0.3459 0.108 Uiso 1 1 calc R . .
H66B H 0.0643 1.1189 0.3426 0.108 Uiso 1 1 calc R . .
C67 C 0.1010(5) 1.1374(3) 0.2676(3) 0.0883(17) Uani 1 1 d U . .
H67A H 0.1368 1.1681 0.2583 0.106 Uiso 1 1 calc R . .
H67B H 0.0423 1.1476 0.2582 0.106 Uiso 1 1 calc R . .
C68 C 0.1230(5) 1.0840(3) 0.2390(3) 0.0809(15) Uani 1 1 d U . .
H68A H 0.0730 1.0611 0.2308 0.097 Uiso 1 1 calc R . .
H68B H 0.1472 1.0923 0.2054 0.097 Uiso 1 1 calc R . .
C69 C 0.3319(6) 1.1308(3) 0.2459(4) 0.131(2) Uani 1 1 d U . .
H69A H 0.3442 1.1471 0.2818 0.158 Uiso 1 1 calc R . .
H69B H 0.2715 1.1329 0.2356 0.158 Uiso 1 1 calc R . .
C70 C 0.3789(8) 1.1597(4) 0.2060(5) 0.168(3) Uani 1 1 d U . .
H70A H 0.3974 1.1961 0.2198 0.202 Uiso 1 1 calc R . .
H70B H 0.3430 1.1651 0.1723 0.202 Uiso 1 1 calc R . .
C71 C 0.4528(7) 1.1250(4) 0.1962(5) 0.165(3) Uani 1 1 d U . .
H71A H 0.4528 1.1167 0.1577 0.198 Uiso 1 1 calc R . .
H71B H 0.5050 1.1441 0.2086 0.198 Uiso 1 1 calc R . .
C72 C 0.4439(6) 1.0753(4) 0.2265(4) 0.129(2) Uani 1 1 d U . .
H72A H 0.4865 1.0742 0.2574 0.154 Uiso 1 1 calc R . .
H72B H 0.4516 1.0429 0.2039 0.154 Uiso 1 1 calc R . .
C73 C -0.2454(4) 0.7738(3) 0.4011(3) 0.0790(18) Uani 1 1 d U . .
H73A H -0.2570 0.7503 0.3692 0.095 Uiso 1 1 calc R . .
H73B H -0.2065 0.7522 0.4255 0.095 Uiso 1 1 calc R . .
C74 C -0.3492(6) 0.8163(4) 0.4937(3) 0.131(3) Uani 1 1 d U . .
H74A H -0.4037 0.8130 0.5072 0.196 Uiso 1 1 calc R . .
H74B H -0.3406 0.8543 0.4829 0.196 Uiso 1 1 calc R . .
H74C H -0.3061 0.8060 0.5219 0.196 Uiso 1 1 calc R . .
C75 C -0.3643(6) 0.6982(4) 0.4605(4) 0.150(3) Uani 1 1 d U . .
H75A H -0.3743 0.6723 0.4309 0.224 Uiso 1 1 calc R . .
H75B H -0.4130 0.6996 0.4806 0.224 Uiso 1 1 calc R . .
H75C H -0.3160 0.6863 0.4841 0.224 Uiso 1 1 calc R . .
C76 C -0.4358(5) 0.7877(4) 0.3840(4) 0.124(3) Uani 1 1 d U . .
H76A H -0.4396 0.7620 0.3540 0.186 Uiso 1 1 calc R . .
H76B H -0.4281 0.8249 0.3708 0.186 Uiso 1 1 calc R . .
H76C H -0.4868 0.7861 0.4017 0.186 Uiso 1 1 calc R . .
Er1 Er -0.155452(17) 0.843617(11) 0.369460(10) 0.04823(8) Uani 1 1 d . . .
Er2 Er 0.005522(16) 0.891891(10) 0.191721(9) 0.04393(8) Uani 1 1 d . . .
Er3 Er 0.292976(18) 0.989981(11) 0.266334(11) 0.05535(9) Uani 1 1 d . . .
N1 N -0.1538(3) 0.81436(19) 0.27721(17) 0.0524(12) Uani 1 1 d . . .
N2 N 0.0148(3) 0.81502(18) 0.14305(17) 0.0521(12) Uani 1 1 d . . .
N3 N -0.0557(3) 0.94212(17) 0.26166(16) 0.0456(11) Uani 1 1 d . . .
N4 N -0.0938(3) 0.90138(18) 0.43007(17) 0.0523(12) Uani 1 1 d . . .
N5 N 0.1124(3) 0.87497(17) 0.26376(17) 0.0469(11) Uani 1 1 d . . .
N6 N 0.3282(3) 0.97801(19) 0.35221(19) 0.0582(13) Uani 1 1 d . . .
N7 N 0.0973(3) 0.95814(18) 0.16252(17) 0.0516(12) Uani 1 1 d . . .
N8 N 0.3661(3) 0.9513(2) 0.2075(2) 0.0617(13) Uani 1 1 d . . .
O1 O -0.2675(3) 0.90373(17) 0.34245(17) 0.0674(11) Uani 1 1 d U . .
O2 O -0.0373(3) 0.78345(15) 0.37808(15) 0.0609(10) Uani 1 1 d U . .
O3 O -0.1192(3) 0.92563(17) 0.13966(15) 0.0649(11) Uani 1 1 d U . .
O4 O 0.1839(3) 1.05553(16) 0.27673(16) 0.0659(11) Uani 1 1 d U . .
O5 O 0.3608(3) 1.07413(19) 0.2451(2) 0.1006(15) Uani 1 1 d U . .
Si1 Si -0.34417(14) 0.76862(9) 0.43341(10) 0.0892(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C7 C6 1.384(8) . ?
C7 C8 1.402(8) . ?
C7 H1 0.9300 . ?
C6 C5 1.364(9) . ?
C6 H2 0.9300 . ?
C5 C4 1.358(9) . ?
C5 H3 0.9300 . ?
C4 C3 1.419(8) . ?
C4 H4 0.9300 . ?
C3 C8 1.414(8) . ?
C3 C2 1.415(8) . ?
C2 C1 1.382(7) . ?
C2 C9 1.514(8) . ?
C1 N1 1.368(7) . ?
C1 Er2 2.969(6) . ?
C1 H7 0.9300 . ?
C8 N1 1.367(7) . ?
C9 N2 1.452(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.478(7) . ?
C10 C11 1.494(9) . ?
C10 C13 1.537(9) . ?
C10 C12 1.540(9) . ?
C12 H11A 0.9600 . ?
C12 H11B 0.9600 . ?
C12 H11C 0.9600 . ?
C13 H12A 0.9600 . ?
C13 H12B 0.9600 . ?
C13 H12C 0.9600 . ?
C11 H13A 0.9600 . ?
C11 H13B 0.9600 . ?
C11 H13C 0.9600 . ?
C20 C19 1.358(8) . ?
C20 C21 1.397(7) . ?
C20 H14 0.9300 . ?
C19 C18 1.411(8) . ?
C19 H15 0.9300 . ?
C18 C17 1.368(8) . ?
C18 H16 0.9300 . ?
C17 C16 1.395(7) . ?
C17 H17 0.9300 . ?
C16 C21 1.428(7) . ?
C16 C15 1.432(7) . ?
C15 C14 1.374(7) . ?
C15 C22 1.488(7) . ?
C14 N3 1.394(6) . ?
C14 Er1 2.958(5) . ?
C14 H20 0.9300 . ?
C21 N3 1.390(6) . ?
C22 N4 1.455(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N4 1.485(7) . ?
C23 C24 1.517(9) . ?
C23 C25 1.529(9) . ?
C23 C26 1.526(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H25A 0.9600 . ?
C26 H25B 0.9600 . ?
C26 H25C 0.9600 . ?
C25 H26A 0.9600 . ?
C25 H26B 0.9600 . ?
C25 H26C 0.9600 . ?
C46 C45 1.363(8) . ?
C46 C47 1.375(8) . ?
C46 H27 0.9300 . ?
C45 C44 1.398(9) . ?
C45 H28 0.9300 . ?
C44 C43 1.346(8) . ?
C44 H29 0.9300 . ?
C43 C42 1.392(8) . ?
C43 H30 0.9300 . ?
C42 C47 1.408(8) . ?
C42 C41 1.447(8) . ?
C41 C40 1.363(8) . ?
C41 C48 1.511(8) . ?
C40 N7 1.376(7) . ?
C40 Er3 2.921(6) . ?
C40 H33 0.9300 . ?
C47 N7 1.387(7) . ?
C48 N8 1.467(7) . ?
C48 H35A 0.9700 . ?
C48 H35B 0.9700 . ?
C49 N8 1.468(7) . ?
C49 C52 1.500(9) . ?
C49 C51 1.527(9) . ?
C49 C50 1.561(9) . ?
C50 H37A 0.9600 . ?
C50 H37B 0.9600 . ?
C50 H37C 0.9600 . ?
C51 H38A 0.9600 . ?
C51 H38B 0.9600 . ?
C51 H38C 0.9600 . ?
C52 H39A 0.9600 . ?
C52 H39B 0.9600 . ?
C52 H39C 0.9600 . ?
C33 C32 1.365(8) . ?
C33 C34 1.386(7) . ?
C33 H40 0.9300 . ?
C32 C31 1.399(8) . ?
C32 H41 0.9300 . ?
C31 C30 1.383(8) . ?
C31 H42 0.9300 . ?
C30 C29 1.408(8) . ?
C30 H43 0.9300 . ?
C29 C34 1.410(8) . ?
C29 C28 1.415(8) . ?
C28 C27 1.370(7) . ?
C28 C35 1.521(8) . ?
C28 Er3 2.796(6) . ?
C27 N5 1.369(7) . ?
C27 H46 0.9300 . ?
C34 N5 1.401(6) . ?
C35 N6 1.467(7) . ?
C35 H48A 0.9700 . ?
C35 H48B 0.9700 . ?
C36 N6 1.480(8) . ?
C36 C37 1.519(10) . ?
C36 C39 1.530(9) . ?
C36 C38 1.536(9) . ?
C37 H50A 0.9600 . ?
C37 H50B 0.9600 . ?
C37 H50C 0.9600 . ?
C39 H51A 0.9600 . ?
C39 H51B 0.9600 . ?
C39 H51C 0.9600 . ?
C38 H52A 0.9600 . ?
C38 H52B 0.9600 . ?
C38 H52C 0.9600 . ?
C53 O1 1.442(7) . ?
C53 C54 1.472(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.483(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.496(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O1 1.450(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 O2 1.437(7) . ?
C57 C58 1.462(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.488(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.458(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 O2 1.445(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 O3 1.437(7) . ?
C61 C62 1.450(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.450(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.359(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O3 1.459(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.404(8) . ?
C65 O4 1.436(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.494(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.518(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 O4 1.445(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 O5 1.433(9) . ?
C69 C70 1.467(12) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.478(13) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.421(11) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O5 1.440(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 Si1 1.835(7) . ?
C73 Er1 2.380(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 Si1 1.885(9) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 Si1 1.852(8) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 Si1 1.862(8) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
Er1 N4 2.196(4) . ?
Er1 O1 2.335(4) . ?
Er1 O2 2.360(4) . ?
Er1 N1 2.386(4) . ?
Er2 N2 2.210(4) . ?
Er2 N7 2.317(4) . ?
Er2 N5 2.370(4) . ?
Er2 N3 2.389(4) . ?
Er2 O3 2.395(4) . ?
Er3 N8 2.157(5) . ?
Er3 N6 2.158(5) . ?
Er3 O5 2.367(5) . ?
Er3 O4 2.371(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C7 C8 118.0(6) . . ?
C6 C7 H1 121.0 . . ?
C8 C7 H1 121.0 . . ?
C5 C6 C7 122.1(7) . . ?
C5 C6 H2 118.9 . . ?
C7 C6 H2 118.9 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H3 119.2 . . ?
C6 C5 H3 119.2 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C8 C3 C2 106.8(5) . . ?
C8 C3 C4 119.3(6) . . ?
C2 C3 C4 133.9(6) . . ?
C1 C2 C3 104.1(5) . . ?
C1 C2 C9 128.4(6) . . ?
C3 C2 C9 127.1(5) . . ?
N1 C1 C2 114.0(5) . . ?
N1 C1 Er2 125.2(4) . . ?
C2 C1 Er2 79.0(3) . . ?
N1 C1 H7 123.0 . . ?
C2 C1 H7 123.0 . . ?
Er2 C1 H7 69.3 . . ?
N1 C8 C7 129.3(6) . . ?
N1 C8 C3 110.7(5) . . ?
C7 C8 C3 120.1(6) . . ?
N2 C9 C2 112.9(5) . . ?
N2 C9 H9A 109.0 . . ?
C2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C2 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 108.5(5) . . ?
N2 C10 C13 110.7(6) . . ?
C11 C10 C13 107.8(6) . . ?
N2 C10 C12 113.5(5) . . ?
C11 C10 C12 108.9(7) . . ?
C13 C10 C12 107.2(6) . . ?
C10 C12 H11A 109.5 . . ?
C10 C12 H11B 109.5 . . ?
H11A C12 H11B 109.5 . . ?
C10 C12 H11C 109.5 . . ?
H11A C12 H11C 109.5 . . ?
H11B C12 H11C 109.5 . . ?
C10 C13 H12A 109.5 . . ?
C10 C13 H12B 109.5 . . ?
H12A C13 H12B 109.5 . . ?
C10 C13 H12C 109.5 . . ?
H12A C13 H12C 109.5 . . ?
H12B C13 H12C 109.5 . . ?
C10 C11 H13A 109.5 . . ?
C10 C11 H13B 109.5 . . ?
H13A C11 H13B 109.5 . . ?
C10 C11 H13C 109.5 . . ?
H13A C11 H13C 109.5 . . ?
H13B C11 H13C 109.5 . . ?
C19 C20 C21 119.0(6) . . ?
C19 C20 H14 120.5 . . ?
C21 C20 H14 120.5 . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H15 119.4 . . ?
C18 C19 H15 119.4 . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 H16 119.5 . . ?
C19 C18 H16 119.5 . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C16 C21 119.8(5) . . ?
C17 C16 C15 133.4(6) . . ?
C21 C16 C15 106.8(5) . . ?
C14 C15 C16 104.3(5) . . ?
C14 C15 C22 128.6(5) . . ?
C16 C15 C22 126.9(5) . . ?
C15 C14 N3 114.9(5) . . ?
C15 C14 Er1 86.2(3) . . ?
N3 C14 Er1 130.0(4) . . ?
C15 C14 H20 122.6 . . ?
N3 C14 H20 122.6 . . ?
Er1 C14 H20 57.7 . . ?
N3 C21 C20 129.4(5) . . ?
N3 C21 C16 110.6(5) . . ?
C20 C21 C16 120.0(5) . . ?
N4 C22 C15 112.2(5) . . ?
N4 C22 H22A 109.2 . . ?
C15 C22 H22A 109.2 . . ?
N4 C22 H22B 109.2 . . ?
C15 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N4 C23 C24 113.8(6) . . ?
N4 C23 C25 106.2(5) . . ?
C24 C23 C25 108.4(6) . . ?
N4 C23 C26 110.8(5) . . ?
C24 C23 C26 108.0(6) . . ?
C25 C23 C26 109.6(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H25A 109.5 . . ?
C23 C26 H25B 109.5 . . ?
H25A C26 H25B 109.5 . . ?
C23 C26 H25C 109.5 . . ?
H25A C26 H25C 109.5 . . ?
H25B C26 H25C 109.5 . . ?
C23 C25 H26A 109.5 . . ?
C23 C25 H26B 109.5 . . ?
H26A C25 H26B 109.5 . . ?
C23 C25 H26C 109.5 . . ?
H26A C25 H26C 109.5 . . ?
H26B C25 H26C 109.5 . . ?
C45 C46 C47 118.9(6) . . ?
C45 C46 H27 120.6 . . ?
C47 C46 H27 120.6 . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H28 119.8 . . ?
C44 C45 H28 119.8 . . ?
C43 C44 C45 122.3(6) . . ?
C43 C44 H29 118.8 . . ?
C45 C44 H29 118.8 . . ?
C44 C43 C42 117.6(7) . . ?
C44 C43 H30 121.2 . . ?
C42 C43 H30 121.2 . . ?
C43 C42 C47 120.7(6) . . ?
C43 C42 C41 133.2(6) . . ?
C47 C42 C41 106.1(5) . . ?
C40 C41 C42 104.6(6) . . ?
C40 C41 C48 125.0(6) . . ?
C42 C41 C48 129.7(5) . . ?
C41 C40 N7 114.4(5) . . ?
C41 C40 Er3 74.7(4) . . ?
N7 C40 Er3 127.0(4) . . ?
C41 C40 H33 122.8 . . ?
N7 C40 H33 122.8 . . ?
Er3 C40 H33 71.8 . . ?
C46 C47 N7 129.2(6) . . ?
C46 C47 C42 120.1(6) . . ?
N7 C47 C42 110.8(5) . . ?
N8 C48 C41 111.1(5) . . ?
N8 C48 H35A 109.4 . . ?
C41 C48 H35A 109.4 . . ?
N8 C48 H35B 109.4 . . ?
C41 C48 H35B 109.4 . . ?
H35A C48 H35B 108.0 . . ?
N8 C49 C52 107.8(5) . . ?
N8 C49 C51 111.2(5) . . ?
C52 C49 C51 108.9(6) . . ?
N8 C49 C50 112.3(5) . . ?
C52 C49 C50 107.9(6) . . ?
C51 C49 C50 108.7(6) . . ?
C49 C50 H37A 109.5 . . ?
C49 C50 H37B 109.5 . . ?
H37A C50 H37B 109.5 . . ?
C49 C50 H37C 109.5 . . ?
H37A C50 H37C 109.5 . . ?
H37B C50 H37C 109.5 . . ?
C49 C51 H38A 109.5 . . ?
C49 C51 H38B 109.5 . . ?
H38A C51 H38B 109.5 . . ?
C49 C51 H38C 109.5 . . ?
H38A C51 H38C 109.5 . . ?
H38B C51 H38C 109.5 . . ?
C49 C52 H39A 109.5 . . ?
C49 C52 H39B 109.5 . . ?
H39A C52 H39B 109.5 . . ?
C49 C52 H39C 109.5 . . ?
H39A C52 H39C 109.5 . . ?
H39B C52 H39C 109.5 . . ?
C32 C33 C34 117.5(6) . . ?
C32 C33 H40 121.3 . . ?
C34 C33 H40 121.3 . . ?
C33 C32 C31 122.8(6) . . ?
C33 C32 H41 118.6 . . ?
C31 C32 H41 118.6 . . ?
C30 C31 C32 119.3(6) . . ?
C30 C31 H42 120.3 . . ?
C32 C31 H42 120.3 . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 H43 120.0 . . ?
C29 C30 H43 120.0 . . ?
C30 C29 C34 118.1(5) . . ?
C30 C29 C28 134.6(6) . . ?
C34 C29 C28 107.2(5) . . ?
C27 C28 C29 104.9(5) . . ?
C27 C28 C35 129.0(6) . . ?
C29 C28 C35 125.2(5) . . ?
C27 C28 Er3 89.8(4) . . ?
C29 C28 Er3 113.2(4) . . ?
C35 C28 Er3 79.9(3) . . ?
N5 C27 C28 114.1(5) . . ?
N5 C27 H46 122.9 . . ?
C28 C27 H46 122.9 . . ?
C33 C34 N5 128.0(5) . . ?
C33 C34 C29 122.3(5) . . ?
N5 C34 C29 109.7(5) . . ?
N6 C35 C28 111.6(5) . . ?
N6 C35 H48A 109.3 . . ?
C28 C35 H48A 109.3 . . ?
N6 C35 H48B 109.3 . . ?
C28 C35 H48B 109.3 . . ?
H48A C35 H48B 108.0 . . ?
N6 C36 C37 105.5(6) . . ?
N6 C36 C39 112.3(5) . . ?
C37 C36 C39 108.9(6) . . ?
N6 C36 C38 111.8(6) . . ?
C37 C36 C38 109.9(6) . . ?
C39 C36 C38 108.4(6) . . ?
C36 C37 H50A 109.5 . . ?
C36 C37 H50B 109.5 . . ?
H50A C37 H50B 109.5 . . ?
C36 C37 H50C 109.5 . . ?
H50A C37 H50C 109.5 . . ?
H50B C37 H50C 109.5 . . ?
C36 C39 H51A 109.5 . . ?
C36 C39 H51B 109.5 . . ?
H51A C39 H51B 109.5 . . ?
C36 C39 H51C 109.5 . . ?
H51A C39 H51C 109.5 . . ?
H51B C39 H51C 109.5 . . ?
C36 C38 H52A 109.5 . . ?
C36 C38 H52B 109.5 . . ?
H52A C38 H52B 109.5 . . ?
C36 C38 H52C 109.5 . . ?
H52A C38 H52C 109.5 . . ?
H52B C38 H52C 109.5 . . ?
O1 C53 C54 104.1(6) . . ?
O1 C53 H53A 110.9 . . ?
C54 C53 H53A 110.9 . . ?
O1 C53 H53B 110.9 . . ?
C54 C53 H53B 110.9 . . ?
H53A C53 H53B 109.0 . . ?
C53 C54 C55 104.1(6) . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C54 C55 C56 105.1(6) . . ?
C54 C55 H55A 110.7 . . ?
C56 C55 H55A 110.7 . . ?
C54 C55 H55B 110.7 . . ?
C56 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
O1 C56 C55 106.1(5) . . ?
O1 C56 H56A 110.5 . . ?
C55 C56 H56A 110.5 . . ?
O1 C56 H56B 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
O2 C57 C58 107.7(6) . . ?
O2 C57 H57A 110.2 . . ?
C58 C57 H57A 110.2 . . ?
O2 C57 H57B 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C57 C58 C59 103.4(6) . . ?
C57 C58 H58A 111.1 . . ?
C59 C58 H58A 111.1 . . ?
C57 C58 H58B 111.1 . . ?
C59 C58 H58B 111.1 . . ?
H58A C58 H58B 109.0 . . ?
C60 C59 C58 103.9(6) . . ?
C60 C59 H59A 111.0 . . ?
C58 C59 H59A 111.0 . . ?
C60 C59 H59B 111.0 . . ?
C58 C59 H59B 111.0 . . ?
H59A C59 H59B 109.0 . . ?
O2 C60 C59 105.6(6) . . ?
O2 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
O2 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
O3 C61 C62 108.6(5) . . ?
O3 C61 H61A 110.0 . . ?
C62 C61 H61A 110.0 . . ?
O3 C61 H61B 110.0 . . ?
C62 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
C61 C62 C63 103.1(7) . . ?
C61 C62 H62A 111.1 . . ?
C63 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
C63 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
C64 C63 C62 113.7(7) . . ?
C64 C63 H63A 108.8 . . ?
C62 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C63 C64 O3 105.1(7) . . ?
C63 C64 H64A 110.7 . . ?
O3 C64 H64A 110.7 . . ?
C63 C64 H64B 110.7 . . ?
O3 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
C66 C65 O4 110.8(6) . . ?
C66 C65 H65A 109.5 . . ?
O4 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
O4 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C67 107.0(6) . . ?
C65 C66 H66A 110.3 . . ?
C67 C66 H66A 110.3 . . ?
C65 C66 H66B 110.3 . . ?
C67 C66 H66B 110.3 . . ?
H66A C66 H66B 108.6 . . ?
C66 C67 C68 103.1(5) . . ?
C66 C67 H67A 111.1 . . ?
C68 C67 H67A 111.1 . . ?
C66 C67 H67B 111.1 . . ?
C68 C67 H67B 111.1 . . ?
H67A C67 H67B 109.1 . . ?
O4 C68 C67 105.5(5) . . ?
O4 C68 H68A 110.6 . . ?
C67 C68 H68A 110.6 . . ?
O4 C68 H68B 110.6 . . ?
C67 C68 H68B 110.6 . . ?
H68A C68 H68B 108.8 . . ?
O5 C69 C70 104.6(8) . . ?
O5 C69 H69A 110.8 . . ?
C70 C69 H69A 110.8 . . ?
O5 C69 H69B 110.8 . . ?
C70 C69 H69B 110.8 . . ?
H69A C69 H69B 108.9 . . ?
C69 C70 C71 108.1(9) . . ?
C69 C70 H70A 110.1 . . ?
C71 C70 H70A 110.1 . . ?
C69 C70 H70B 110.1 . . ?
C71 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
C72 C71 C70 105.2(9) . . ?
C72 C71 H71A 110.7 . . ?
C70 C71 H71A 110.7 . . ?
C72 C71 H71B 110.7 . . ?
C70 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
C71 C72 O5 109.0(8) . . ?
C71 C72 H72A 109.9 . . ?
O5 C72 H72A 109.9 . . ?
C71 C72 H72B 109.9 . . ?
O5 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
Si1 C73 Er1 139.3(4) . . ?
Si1 C73 H73A 102.2 . . ?
Er1 C73 H73A 102.2 . . ?
Si1 C73 H73B 102.2 . . ?
Er1 C73 H73B 102.2 . . ?
H73A C73 H73B 104.8 . . ?
Si1 C74 H74A 109.5 . . ?
Si1 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si1 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si1 C75 H75A 109.5 . . ?
Si1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si1 C76 H76A 109.5 . . ?
Si1 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si1 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N4 Er1 O1 94.81(16) . . ?
N4 Er1 O2 91.40(15) . . ?
O1 Er1 O2 168.44(14) . . ?
N4 Er1 C73 117.4(2) . . ?
O1 Er1 C73 93.4(2) . . ?
O2 Er1 C73 92.36(19) . . ?
N4 Er1 N1 142.11(16) . . ?
O1 Er1 N1 89.32(15) . . ?
O2 Er1 N1 79.83(15) . . ?
C73 Er1 N1 99.8(2) . . ?
N4 Er1 C14 70.58(15) . . ?
O1 Er1 C14 86.25(15) . . ?
O2 Er1 C14 86.63(15) . . ?
C73 Er1 C14 171.98(19) . . ?
N1 Er1 C14 72.15(15) . . ?
N2 Er2 N7 108.78(16) . . ?
N2 Er2 N5 100.63(16) . . ?
N7 Er2 N5 85.63(15) . . ?
N2 Er2 N3 149.97(16) . . ?
N7 Er2 N3 101.25(15) . . ?
N5 Er2 N3 81.74(15) . . ?
N2 Er2 O3 94.88(15) . . ?
N7 Er2 O3 96.65(15) . . ?
N5 Er2 O3 162.70(14) . . ?
N3 Er2 O3 81.00(14) . . ?
N2 Er2 C1 75.35(15) . . ?
N7 Er2 C1 167.11(16) . . ?
N5 Er2 C1 81.57(16) . . ?
N3 Er2 C1 75.42(14) . . ?
O3 Er2 C1 95.11(16) . . ?
N8 Er3 N6 120.00(18) . . ?
N8 Er3 O5 85.85(18) . . ?
N6 Er3 O5 104.54(19) . . ?
N8 Er3 O4 143.66(16) . . ?
N6 Er3 O4 95.91(16) . . ?
O5 Er3 O4 79.39(16) . . ?
N8 Er3 C28 109.28(17) . . ?
N6 Er3 C28 58.16(17) . . ?
O5 Er3 C28 160.92(18) . . ?
O4 Er3 C28 93.66(16) . . ?
N8 Er3 C40 69.77(18) . . ?
N6 Er3 C40 141.65(17) . . ?
O5 Er3 C40 113.38(18) . . ?
O4 Er3 C40 85.91(15) . . ?
C28 Er3 C40 83.49(16) . . ?
C1 N1 C8 104.4(5) . . ?
C1 N1 Er1 126.2(4) . . ?
C8 N1 Er1 129.3(4) . . ?
C9 N2 C10 110.9(4) . . ?
C9 N2 Er2 114.3(3) . . ?
C10 N2 Er2 134.8(4) . . ?
C21 N3 C14 103.4(4) . . ?
C21 N3 Er2 133.3(3) . . ?
C14 N3 Er2 120.9(3) . . ?
C22 N4 C23 111.3(4) . . ?
C22 N4 Er1 120.4(3) . . ?
C23 N4 Er1 128.3(4) . . ?
C27 N5 C34 104.1(5) . . ?
C27 N5 Er2 120.4(3) . . ?
C34 N5 Er2 132.4(4) . . ?
C35 N6 C36 111.9(5) . . ?
C35 N6 Er3 106.8(3) . . ?
C36 N6 Er3 141.2(4) . . ?
C40 N7 C47 104.2(5) . . ?
C40 N7 Er2 113.6(3) . . ?
C47 N7 Er2 141.1(4) . . ?
C49 N8 C48 114.0(5) . . ?
C49 N8 Er3 138.3(4) . . ?
C48 N8 Er3 107.1(4) . . ?
C53 O1 C56 107.9(5) . . ?
C53 O1 Er1 119.0(4) . . ?
C56 O1 Er1 128.1(4) . . ?
C57 O2 C60 107.6(5) . . ?
C57 O2 Er1 130.0(4) . . ?
C60 O2 Er1 122.3(4) . . ?
C61 O3 C64 108.1(5) . . ?
C61 O3 Er2 124.4(3) . . ?
C64 O3 Er2 121.0(4) . . ?
C65 O4 C68 104.2(5) . . ?
C65 O4 Er3 121.8(4) . . ?
C68 O4 Er3 133.8(3) . . ?
C69 O5 C72 107.0(6) . . ?
C69 O5 Er3 130.4(5) . . ?
C72 O5 Er3 122.6(4) . . ?
C73 Si1 C75 113.9(4) . . ?
C73 Si1 C76 110.2(4) . . ?
C75 Si1 C76 108.0(4) . . ?
C73 Si1 C74 114.1(4) . . ?
C75 Si1 C74 104.0(4) . . ?
C76 Si1 C74 106.1(4) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.541 0.499 2315 449 ' '
2 0.317 0.150 0.387 8 1 ' '
3 0.317 0.350 0.887 8 0 ' '
4 0.683 0.650 0.113 9 1 ' '
5 0.683 0.850 0.613 9 1 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1476273'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H115 N8 O5 Si Y3'
_chemical_formula_sum            'C76 H115 N8 O5 Si Y3'
_chemical_formula_weight         1515.57

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

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

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

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

_cell_length_a                   15.8890(16)
_cell_length_b                   23.9167(15)
_cell_length_c                   24.6825(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.663(2)
_cell_angle_gamma                90
_cell_volume                     9333.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    5601
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      17.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             3192
_exptl_transmission_factor_min   0.11
_exptl_transmission_factor_max   0.15
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.906
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80005
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21379
_reflns_number_gt                14786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.002 -0.006 2213 277 ' '
2 0.175 0.145 0.611 11 -1 ' '
3 0.175 0.355 0.112 11 -1 ' '
4 0.321 0.208 0.033 6 0 ' '
5 0.321 0.292 0.533 7 0 ' '
6 0.678 0.708 0.467 6 0 ' '
7 0.678 0.792 0.967 6 0 ' '
8 0.825 0.645 0.889 11 -1 ' '
9 0.825 0.855 0.388 11 -1 ' '

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.07P)²+1.88P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21379
_refine_ls_number_parameters     841
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58270(18) 0.69493(11) 0.25011(11) 0.0415(6) Uani 1 1 d . . . . .
H1A H 0.5279 0.6890 0.2341 0.050 Uiso 1 1 calc R U . . .
C2 C 0.60110(18) 0.71316(12) 0.30200(11) 0.0437(7) Uani 1 1 d . . . . .
C3 C 0.69303(9) 0.71742(8) 0.31031(7) 0.0445(7) Uani 1 1 d G . . . .
C4 C 0.75105(12) 0.73436(8) 0.35298(6) 0.0548(8) Uani 1 1 d G . . . .
H4 H 0.7323 0.7459 0.3857 0.066 Uiso 1 1 calc R U . . .
C5 C 0.83705(11) 0.73402(8) 0.34675(7) 0.0549(8) Uani 1 1 d G . . . .
H5 H 0.8759 0.7454 0.3753 0.066 Uiso 1 1 calc R U . . .
C6 C 0.86502(8) 0.71672(9) 0.29783(8) 0.0574(8) Uani 1 1 d G . . . .
H6 H 0.9225 0.7165 0.2937 0.069 Uiso 1 1 calc R U . . .
C7 C 0.80700(11) 0.69978(8) 0.25515(6) 0.0482(7) Uani 1 1 d G . . . .
H7 H 0.8257 0.6882 0.2224 0.058 Uiso 1 1 calc R U . . .
C8 C 0.72100(10) 0.70013(8) 0.26139(6) 0.0448(7) Uani 1 1 d G . . . .
C9 C 0.53855(18) 0.73045(11) 0.34248(11) 0.0431(6) Uani 1 1 d . . . . .
H9A H 0.5702 0.7448 0.3752 0.052 Uiso 1 1 calc R U . . .
H9B H 0.5035 0.7606 0.3266 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4363(2) 0.69963(12) 0.40521(12) 0.0494(7) Uani 1 1 d . . . . .
C11 C 0.3687(2) 0.65753(13) 0.41124(14) 0.0573(8) Uani 1 1 d . . . . .
H11A H 0.3167 0.6700 0.3919 0.086 Uiso 1 1 calc R U . . .
H11B H 0.3611 0.6531 0.4491 0.086 Uiso 1 1 calc R U . . .
H11C H 0.3847 0.6224 0.3966 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3916(2) 0.75749(12) 0.39770(13) 0.0529(8) Uani 1 1 d . . . . .
H12A H 0.3634 0.7601 0.3616 0.079 Uiso 1 1 calc R U . . .
H12B H 0.4329 0.7867 0.4032 0.079 Uiso 1 1 calc R U . . .
H12C H 0.3509 0.7613 0.4238 0.079 Uiso 1 1 calc R U . . .
C13 C 0.4954(2) 0.70135(13) 0.45752(12) 0.0557(8) Uani 1 1 d . . . . .
H13A H 0.4627 0.7021 0.4882 0.084 Uiso 1 1 calc R U . . .
H13B H 0.5300 0.7343 0.4578 0.084 Uiso 1 1 calc R U . . .
H13C H 0.5308 0.6687 0.4596 0.084 Uiso 1 1 calc R U . . .
C14 C 0.54636(18) 0.57823(12) 0.18641(11) 0.0424(6) Uani 1 1 d . . . . .
H14A H 0.5285 0.6144 0.1773 0.051 Uiso 1 1 calc R U . . .
C15 C 0.56629(17) 0.53953(12) 0.14886(11) 0.0416(6) Uani 1 1 d . . . . .
C16 C 0.58843(18) 0.49048(12) 0.17888(11) 0.0433(7) Uani 1 1 d . . . . .
C17 C 0.61354(18) 0.43658(12) 0.16431(12) 0.0441(7) Uani 1 1 d . . . . .
H17 H 0.6190 0.4277 0.1281 0.053 Uiso 1 1 calc R U . . .
C18 C 0.63009(19) 0.39669(12) 0.20528(12) 0.0488(7) Uani 1 1 d . . . . .
H18 H 0.6443 0.3604 0.1963 0.059 Uiso 1 1 calc R U . . .
C19 C 0.62522(18) 0.41139(12) 0.26013(12) 0.0456(7) Uani 1 1 d . . . . .
H19 H 0.6410 0.3854 0.2872 0.055 Uiso 1 1 calc R U . . .
C20 C 0.59757(18) 0.46360(12) 0.27458(12) 0.0455(7) Uani 1 1 d . . . . .
H20 H 0.5909 0.4716 0.3108 0.055 Uiso 1 1 calc R U . . .
C21 C 0.57958(18) 0.50466(12) 0.23392(12) 0.0448(7) Uani 1 1 d . . . . .
C22 C 0.5599(2) 0.54492(12) 0.08732(11) 0.0468(7) Uani 1 1 d . . . . .
H22A H 0.5917 0.5149 0.0725 0.056 Uiso 1 1 calc R U . . .
H22B H 0.5012 0.5410 0.0728 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5780(2) 0.60521(12) 0.00961(12) 0.0484(7) Uani 1 1 d . . . . .
C24 C 0.6309(2) 0.56134(13) -0.01920(12) 0.0533(8) Uani 1 1 d . . . . .
H24A H 0.6855 0.5573 0.0009 0.080 Uiso 1 1 calc R U . . .
H24B H 0.6377 0.5737 -0.0555 0.080 Uiso 1 1 calc R U . . .
H24C H 0.6021 0.5260 -0.0207 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6126(2) 0.66312(12) -0.00348(12) 0.0508(7) Uani 1 1 d . . . . .
H25A H 0.5769 0.6915 0.0095 0.076 Uiso 1 1 calc R U . . .
H25B H 0.6135 0.6668 -0.0421 0.076 Uiso 1 1 calc R U . . .
H25C H 0.6689 0.6672 0.0141 0.076 Uiso 1 1 calc R U . . .
C26 C 0.4855(2) 0.60214(13) -0.01300(13) 0.0559(8) Uani 1 1 d . . . . .
H26A H 0.4507 0.5995 0.0165 0.084 Uiso 1 1 calc R U . . .
H26B H 0.4768 0.5698 -0.0359 0.084 Uiso 1 1 calc R U . . .
H26C H 0.4708 0.6352 -0.0339 0.084 Uiso 1 1 calc R U . . .
C27 C 0.32041(17) 0.55490(12) 0.32344(11) 0.0425(6) Uani 1 1 d . . . . .
H27A H 0.3031 0.5841 0.3001 0.051 Uiso 1 1 calc R U . . .
C28 C 0.26584(18) 0.52096(12) 0.34745(12) 0.0444(7) Uani 1 1 d . . . . .
C29 C 0.31843(19) 0.48038(12) 0.37913(11) 0.0454(7) Uani 1 1 d . . . . .
C30 C 0.29928(19) 0.43246(12) 0.41062(11) 0.0452(7) Uani 1 1 d . . . . .
H30 H 0.2443 0.4215 0.4152 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3676(2) 0.40467(13) 0.43290(12) 0.0500(7) Uani 1 1 d . . . . .
H31 H 0.3585 0.3733 0.4538 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4513(2) 0.41941(12) 0.42695(12) 0.0476(7) Uani 1 1 d . . . . .
H32 H 0.4955 0.3980 0.4435 0.057 Uiso 1 1 calc R U . . .
C33 C 0.46819(19) 0.46507(12) 0.39697(11) 0.0447(7) Uani 1 1 d . . . . .
H33 H 0.5237 0.4755 0.3934 0.054 Uiso 1 1 calc R U . . .
C34 C 0.40197(19) 0.49558(12) 0.37212(11) 0.0431(7) Uani 1 1 d . . . . .
C35 C 0.17003(18) 0.53046(13) 0.34542(12) 0.0479(7) Uani 1 1 d . . . . .
H35A H 0.1431 0.4956 0.3542 0.058 Uiso 1 1 calc R U . . .
H35B H 0.1590 0.5576 0.3730 0.058 Uiso 1 1 calc R U . . .
C36 C 0.06664(19) 0.59349(13) 0.29527(13) 0.0478(7) Uani 1 1 d . U . . .
C37 C -0.00612(19) 0.57592(14) 0.32989(13) 0.0528(8) Uani 1 1 d . . . . .
H37A H 0.0024 0.5380 0.3419 0.079 Uiso 1 1 calc R U . . .
H37B H -0.0594 0.5789 0.3081 0.079 Uiso 1 1 calc R U . . .
H37C H -0.0061 0.6001 0.3610 0.079 Uiso 1 1 calc R U . . .
C38 C 0.02894(19) 0.60223(13) 0.23765(12) 0.0495(7) Uani 1 1 d . . . . .
H38A H 0.0606 0.6303 0.2207 0.074 Uiso 1 1 calc R U . . .
H38B H -0.0288 0.6141 0.2376 0.074 Uiso 1 1 calc R U . . .
H38C H 0.0309 0.5678 0.2178 0.074 Uiso 1 1 calc R U . . .
C39 C 0.1022(2) 0.64957(12) 0.31735(12) 0.0488(7) Uani 1 1 d . U . . .
H39A H 0.1483 0.6429 0.3447 0.073 Uiso 1 1 calc R U . . .
H39B H 0.0586 0.6700 0.3330 0.073 Uiso 1 1 calc R U . . .
H39C H 0.1220 0.6709 0.2882 0.073 Uiso 1 1 calc R U . . .
C40 C 0.35839(18) 0.58222(12) 0.20393(11) 0.0421(6) Uani 1 1 d . . . . .
H40 H 0.3880 0.5488 0.2020 0.051 Uiso 1 1 calc R U . . .
C41 C 0.28300(18) 0.59174(12) 0.17404(12) 0.0443(7) Uani 1 1 d . . . . .
C42 C 0.26155(19) 0.64618(12) 0.19048(12) 0.0466(7) Uani 1 1 d . . . . .
C43 C 0.19585(18) 0.68440(12) 0.17490(12) 0.0458(7) Uani 1 1 d . . . . .
H43 H 0.1514 0.6744 0.1494 0.055 Uiso 1 1 calc R U . . .
C44 C 0.19905(19) 0.74030(13) 0.19964(12) 0.0491(7) Uani 1 1 d . . . . .
H44 H 0.1559 0.7659 0.1906 0.059 Uiso 1 1 calc R U . . .
C45 C 0.2656(2) 0.75429(13) 0.23592(12) 0.0508(7) Uani 1 1 d . . . . .
H45 H 0.2677 0.7898 0.2513 0.061 Uiso 1 1 calc R U . . .
C46 C 0.32771(18) 0.71829(12) 0.24985(12) 0.0444(7) Uani 1 1 d . . . . .
H46 H 0.3724 0.7292 0.2748 0.053 Uiso 1 1 calc R U . . .
C47 C 0.32733(19) 0.66508(12) 0.22820(11) 0.0440(7) Uani 1 1 d . . . . .
C48 C 0.23460(18) 0.55909(12) 0.12708(12) 0.0458(7) Uani 1 1 d . . . . .
H48A H 0.2066 0.5852 0.1012 0.055 Uiso 1 1 calc R U . . .
H48B H 0.2742 0.5372 0.1083 0.055 Uiso 1 1 calc R U . . .
C49 C 0.1122(2) 0.50532(13) 0.10194(13) 0.0510(8) Uani 1 1 d . . . . .
C50 C 0.0573(2) 0.46213(13) 0.12733(13) 0.0536(8) Uani 1 1 d . . . . .
H50A H 0.0878 0.4470 0.1595 0.080 Uiso 1 1 calc R U . . .
H50B H 0.0432 0.4326 0.1017 0.080 Uiso 1 1 calc R U . . .
H50C H 0.0064 0.4797 0.1368 0.080 Uiso 1 1 calc R U . . .
C51 C 0.1498(2) 0.48051(13) 0.05396(12) 0.0515(8) Uani 1 1 d . . . . .
H51A H 0.1748 0.5096 0.0341 0.077 Uiso 1 1 calc R U . . .
H51B H 0.1063 0.4623 0.0306 0.077 Uiso 1 1 calc R U . . .
H51C H 0.1924 0.4537 0.0665 0.077 Uiso 1 1 calc R U . . .
C52 C 0.05433(19) 0.55318(13) 0.08087(13) 0.0523(8) Uani 1 1 d . . . . .
H52A H 0.0668 0.5858 0.1028 0.078 Uiso 1 1 calc R U . . .
H52B H -0.0036 0.5426 0.0827 0.078 Uiso 1 1 calc R U . . .
H52C H 0.0634 0.5612 0.0438 0.078 Uiso 1 1 calc R U . . .
C53 C 0.8124(2) 0.56841(12) 0.11730(13) 0.0511(8) Uani 1 1 d . . . . .
H53A H 0.7848 0.5761 0.0813 0.061 Uiso 1 1 calc R U . . .
H53B H 0.8706 0.5811 0.1188 0.061 Uiso 1 1 calc R U . . .
C54 C 0.8090(2) 0.50923(13) 0.12942(13) 0.0521(8) Uani 1 1 d . . . . .
H54A H 0.8563 0.4894 0.1164 0.063 Uiso 1 1 calc R U . . .
H54B H 0.7566 0.4927 0.1135 0.063 Uiso 1 1 calc R U . . .
C55 C 0.8142(2) 0.50884(12) 0.19137(13) 0.0523(8) Uani 1 1 d . . . . .
H55A H 0.7815 0.4780 0.2039 0.063 Uiso 1 1 calc R U . . .
H55B H 0.8725 0.5047 0.2067 0.063 Uiso 1 1 calc R U . . .
C56 C 0.7789(2) 0.56373(12) 0.20827(12) 0.0495(7) Uani 1 1 d . . . . .
H56A H 0.7252 0.5583 0.2231 0.059 Uiso 1 1 calc R U . . .
H56B H 0.8178 0.5820 0.2355 0.059 Uiso 1 1 calc R U . . .
C57 C 0.44643(19) 0.70333(13) 0.10823(13) 0.0523(8) Uani 1 1 d . . . . .
H57A H 0.4270 0.6774 0.1346 0.063 Uiso 1 1 calc R U . . .
H57B H 0.4373 0.6867 0.0723 0.063 Uiso 1 1 calc R U . . .
C58 C 0.4017(2) 0.75712(13) 0.10985(13) 0.0518(8) Uani 1 1 d . . . . .
H58A H 0.3903 0.7725 0.0735 0.062 Uiso 1 1 calc R U . . .
H58B H 0.3485 0.7524 0.1255 0.062 Uiso 1 1 calc R U . . .
C59 C 0.45885(19) 0.79436(12) 0.14424(13) 0.0503(8) Uani 1 1 d . . . . .
H59A H 0.4492 0.8331 0.1340 0.060 Uiso 1 1 calc R U . . .
H59B H 0.4502 0.7900 0.1824 0.060 Uiso 1 1 calc R U . . .
C60 C 0.54491(19) 0.77692(12) 0.13435(13) 0.0485(7) Uani 1 1 d . . . . .
H60A H 0.5843 0.7829 0.1664 0.058 Uiso 1 1 calc R U . . .
H60B H 0.5644 0.7973 0.1040 0.058 Uiso 1 1 calc R U . . .
C61 C 0.70028(18) 0.57189(13) 0.34074(12) 0.0465(7) Uani 1 1 d . . . . .
H61A H 0.7184 0.6089 0.3308 0.056 Uiso 1 1 calc R U . . .
H61B H 0.6991 0.5477 0.3092 0.056 Uiso 1 1 calc R U . . .
C62 C 0.7575(2) 0.54903(17) 0.38666(13) 0.0644(9) Uani 1 1 d . . . . .
H62A H 0.8108 0.5691 0.3895 0.077 Uiso 1 1 calc R U . . .
H62B H 0.7690 0.5099 0.3800 0.077 Uiso 1 1 calc R U . . .
C63 C 0.7173(2) 0.55479(16) 0.43832(14) 0.0626(9) Uani 1 1 d . . . . .
H63A H 0.7492 0.5798 0.4636 0.075 Uiso 1 1 calc R U . . .
H63B H 0.7113 0.5188 0.4557 0.075 Uiso 1 1 calc R U . . .
C64 C 0.6326(2) 0.57919(14) 0.41837(12) 0.0522(8) Uani 1 1 d . . . . .
H64A H 0.5884 0.5597 0.4352 0.063 Uiso 1 1 calc R U . . .
H64B H 0.6309 0.6183 0.4286 0.063 Uiso 1 1 calc R U . . .
C65 C 0.3391(2) 0.42768(13) 0.17092(12) 0.0505(7) Uani 1 1 d . . . . .
H65A H 0.3754 0.4561 0.1575 0.061 Uiso 1 1 calc R U . . .
H65B H 0.2886 0.4251 0.1455 0.061 Uiso 1 1 calc R U . . .
C66 C 0.3839(2) 0.37309(13) 0.17237(12) 0.0510(7) Uani 1 1 d . . . . .
H66A H 0.4366 0.3756 0.1558 0.061 Uiso 1 1 calc R U . . .
H66B H 0.3489 0.3440 0.1544 0.061 Uiso 1 1 calc R U . . .
C67 C 0.3988(2) 0.36325(12) 0.23206(12) 0.0508(8) Uani 1 1 d . . . . .
H67A H 0.4574 0.3531 0.2419 0.061 Uiso 1 1 calc R U . . .
H67B H 0.3633 0.3329 0.2425 0.061 Uiso 1 1 calc R U . . .
C68 C 0.37803(19) 0.41618(13) 0.26121(12) 0.0502(7) Uani 1 1 d . . . . .
H68A H 0.3546 0.4076 0.2951 0.060 Uiso 1 1 calc R U . . .
H68B H 0.4281 0.4391 0.2690 0.060 Uiso 1 1 calc R U . . .
C69 C 0.0568(2) 0.42488(13) 0.27400(14) 0.0528(8) Uani 1 1 d . . . . .
H69A H 0.0146 0.4266 0.2428 0.063 Uiso 1 1 calc R U . . .
H69B H 0.0501 0.4576 0.2963 0.063 Uiso 1 1 calc R U . . .
C70 C 0.0433(2) 0.37420(14) 0.30573(14) 0.0611(9) Uani 1 1 d . . . . .
H70A H -0.0087 0.3550 0.2929 0.073 Uiso 1 1 calc R U . . .
H70B H 0.0444 0.3818 0.3444 0.073 Uiso 1 1 calc R U . . .
C71 C 0.1219(2) 0.34246(14) 0.29175(14) 0.0612(9) Uani 1 1 d . . . . .
H71A H 0.1588 0.3368 0.3250 0.073 Uiso 1 1 calc R U . . .
H71B H 0.1045 0.3059 0.2778 0.073 Uiso 1 1 calc R U . . .
C72 C 0.1704(2) 0.37011(13) 0.25172(14) 0.0563(8) Uani 1 1 d . . . . .
H72A H 0.2308 0.3677 0.2619 0.068 Uiso 1 1 calc R U . . .
H72B H 0.1572 0.3548 0.2155 0.068 Uiso 1 1 calc R U . . .
C74 C 0.74558(18) 0.72794(12) 0.10058(12) 0.0456(7) Uani 1 1 d . . . . .
H74A H 0.7068 0.7505 0.0770 0.055 Uiso 1 1 calc R U . . .
H74B H 0.7585 0.7504 0.1331 0.055 Uiso 1 1 calc R U . . .
C75 C 0.8513(2) 0.68273(14) 0.00558(13) 0.0548(8) Uani 1 1 d . . . . .
H75A H 0.7989 0.6839 -0.0174 0.082 Uiso 1 1 calc R U . . .
H75B H 0.8619 0.6452 0.0184 0.082 Uiso 1 1 calc R U . . .
H75C H 0.8966 0.6946 -0.0148 0.082 Uiso 1 1 calc R U . . .
C76 C 0.8582(2) 0.80285(13) 0.03855(13) 0.0553(8) Uani 1 1 d . . . . .
H76A H 0.8044 0.8167 0.0230 0.083 Uiso 1 1 calc R U . . .
H76B H 0.8965 0.8009 0.0109 0.083 Uiso 1 1 calc R U . . .
H76C H 0.8808 0.8276 0.0670 0.083 Uiso 1 1 calc R U . . .
C77 C 0.93392(19) 0.71220(14) 0.11741(13) 0.0542(8) Uani 1 1 d . . . . .
H77A H 0.9843 0.7082 0.0992 0.081 Uiso 1 1 calc R U . . .
H77B H 0.9214 0.6774 0.1342 0.081 Uiso 1 1 calc R U . . .
H77C H 0.9424 0.7407 0.1448 0.081 Uiso 1 1 calc R U . . .
N1 N 0.65415(15) 0.68608(10) 0.22358(9) 0.0429(5) Uani 1 1 d . . . . .
N2 N 0.48391(15) 0.68545(10) 0.35766(9) 0.0433(6) Uani 1 1 d . . . . .
N3 N 0.55530(15) 0.55840(9) 0.23918(9) 0.0421(5) Uani 1 1 d . . . . .
N4 N 0.59212(15) 0.59867(9) 0.06993(9) 0.0429(5) Uani 1 1 d . . . . .
N5 N 0.40307(15) 0.54138(10) 0.33739(9) 0.0435(5) Uani 1 1 d . . . . .
N6 N 0.13134(15) 0.55051(10) 0.29173(10) 0.0454(6) Uani 1 1 d . . . . .
N7 N 0.38710(15) 0.62505(10) 0.23680(9) 0.0421(5) Uani 1 1 d . . . . .
N8 N 0.17292(15) 0.52260(10) 0.14701(10) 0.0459(6) Uani 1 1 d . . . . .
O1 O 0.76823(12) 0.59636(8) 0.15892(8) 0.0457(5) Uani 1 1 d . . . . .
O2 O 0.53575(12) 0.71685(8) 0.12174(8) 0.0439(5) Uani 1 1 d . . . . .
O3 O 0.61850(12) 0.57412(8) 0.36098(8) 0.0436(5) Uani 1 1 d . . . . .
O4 O 0.31531(12) 0.44486(8) 0.22322(8) 0.0446(5) Uani 1 1 d . . . . .
O5 O 0.14073(13) 0.42513(8) 0.25538(8) 0.0488(5) Uani 1 1 d . . . . .
Si1 Si 0.84438(6) 0.73215(4) 0.06720(4) 0.0493(2) Uani 1 1 d . . . . .
Y1 Y 0.65504(2) 0.65630(2) 0.13094(2) 0.04269(8) Uani 1 1 d . . . . .
Y2 Y 0.49425(2) 0.60820(2) 0.30879(2) 0.04158(8) Uani 1 1 d . . . . .
Y3 Y 0.20635(2) 0.51003(2) 0.23388(2) 0.04427(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.357(4) . ?
C1 N1 1.382(3) . ?
C1 Y2 2.963(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.458(3) . ?
C2 C9 1.534(4) . ?
C2 Y2 3.044(3) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 N1 1.384(3) . ?
C9 N2 1.455(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.490(4) . ?
C10 N2 1.497(3) . ?
C10 C13 1.520(5) . ?
C10 C12 1.558(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.369(4) . ?
C14 N3 1.380(3) . ?
C14 Y1 2.968(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.413(4) . ?
C15 C22 1.518(4) . ?
C16 C17 1.407(4) . ?
C16 C21 1.421(4) . ?
C17 C18 1.396(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.408(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.413(4) . ?
C20 H20 0.9300 . ?
C21 N3 1.352(3) . ?
C22 N4 1.464(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N4 1.492(3) . ?
C23 C26 1.521(5) . ?
C23 C25 1.536(4) . ?
C23 C24 1.559(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N5 1.363(3) . ?
C27 C28 1.365(4) . ?
C27 Y3 2.921(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.457(4) . ?
C28 C35 1.535(3) . ?
C28 Y3 2.880(3) . ?
C29 C34 1.403(3) . ?
C29 C30 1.434(4) . ?
C30 C31 1.343(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9300 . ?
C34 N5 1.392(4) . ?
C35 N6 1.484(4) . ?
C35 Y3 2.909(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N6 1.462(4) . ?
C36 C38 1.502(5) . ?
C36 C39 1.534(5) . ?
C36 C37 1.562(5) . ?
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 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N7 1.357(4) . ?
C40 C41 1.363(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.416(5) . ?
C41 C48 1.539(5) . ?
C41 Y3 2.800(3) . ?
C42 C47 1.404(5) . ?
C42 C43 1.412(5) . ?
C43 C44 1.468(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.358(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.329(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.380(5) . ?
C46 H46 0.9300 . ?
C47 N7 1.351(4) . ?
C48 N8 1.435(4) . ?
C48 Y3 2.960(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N8 1.459(4) . ?
C49 C51 1.501(5) . ?
C49 C52 1.527(5) . ?
C49 C50 1.526(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 C54 1.449(4) . ?
C53 O1 1.462(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.523(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.503(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O1 1.443(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 O2 1.462(4) . ?
C57 C58 1.472(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.478(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.473(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 O2 1.474(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 O3 1.438(4) . ?
C61 C62 1.486(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.488(5) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.504(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O3 1.417(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 O4 1.440(4) . ?
C65 C66 1.486(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.488(5) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.509(5) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 O4 1.469(4) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 O5 1.453(4) . ?
C69 C70 1.470(5) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.529(5) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.469(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O5 1.404(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C74 Si1 1.846(3) . ?
C74 Y1 2.404(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 Si1 1.938(4) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 Si1 1.854(4) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 Si1 1.855(4) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
N1 Y1 2.396(3) . ?
N2 Y2 2.221(3) . ?
N3 Y2 2.375(3) . ?
N4 Y1 2.207(3) . ?
N5 Y2 2.314(3) . ?
N6 Y3 2.175(3) . ?
N7 Y2 2.371(3) . ?
N8 Y3 2.178(3) . ?
O1 Y1 2.350(2) . ?
O2 Y1 2.378(2) . ?
O3 Y2 2.391(2) . ?
O4 Y3 2.364(2) . ?
O5 Y3 2.367(2) . ?

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
C2 C1 N1 112.7(3) . . ?
C2 C1 Y2 80.33(18) . . ?
N1 C1 Y2 125.17(16) . . ?
C2 C1 H1A 123.7 . . ?
N1 C1 H1A 123.7 . . ?
Y2 C1 H1A 68.4 . . ?
C1 C2 C3 105.9(2) . . ?
C1 C2 C9 127.5(3) . . ?
C3 C2 C9 126.4(3) . . ?
C1 C2 Y2 73.60(17) . . ?
C3 C2 Y2 127.31(18) . . ?
C9 C2 Y2 77.63(16) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 135.00(17) . . ?
C8 C3 C2 105.00(17) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N1 C8 C7 128.40(13) . . ?
N1 C8 C3 111.59(13) . . ?
C7 C8 C3 120.0 . . ?
N2 C9 C2 114.2(2) . . ?
N2 C9 H9A 108.7 . . ?
C2 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C2 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 N2 110.5(2) . . ?
C11 C10 C13 108.9(3) . . ?
N2 C10 C13 110.7(3) . . ?
C11 C10 C12 106.7(3) . . ?
N2 C10 C12 111.6(2) . . ?
C13 C10 C12 108.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N3 113.4(3) . . ?
C15 C14 Y1 85.93(19) . . ?
N3 C14 Y1 129.88(16) . . ?
C15 C14 H14A 123.3 . . ?
N3 C14 H14A 123.3 . . ?
Y1 C14 H14A 58.7 . . ?
C14 C15 C16 105.6(3) . . ?
C14 C15 C22 128.5(3) . . ?
C16 C15 C22 125.7(3) . . ?
C17 C16 C15 133.5(3) . . ?
C17 C16 C21 121.4(3) . . ?
C15 C16 C21 105.1(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N3 C21 C20 129.2(3) . . ?
N3 C21 C16 112.0(2) . . ?
C20 C21 C16 118.8(3) . . ?
N4 C22 C15 112.2(2) . . ?
N4 C22 H22A 109.2 . . ?
C15 C22 H22A 109.2 . . ?
N4 C22 H22B 109.2 . . ?
C15 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N4 C23 C26 113.9(2) . . ?
N4 C23 C25 106.4(2) . . ?
C26 C23 C25 108.6(3) . . ?
N4 C23 C24 110.5(2) . . ?
C26 C23 C24 110.2(3) . . ?
C25 C23 C24 106.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 112.7(3) . . ?
N5 C27 Y3 127.90(17) . . ?
C28 C27 Y3 74.75(18) . . ?
N5 C27 H27A 123.6 . . ?
C28 C27 H27A 123.6 . . ?
Y3 C27 H27A 71.5 . . ?
C27 C28 C29 105.9(3) . . ?
C27 C28 C35 124.6(3) . . ?
C29 C28 C35 129.1(2) . . ?
C27 C28 Y3 78.05(19) . . ?
C29 C28 Y3 125.3(2) . . ?
C35 C28 Y3 75.67(13) . . ?
C34 C29 C30 121.9(3) . . ?
C34 C29 C28 105.1(2) . . ?
C30 C29 C28 133.0(3) . . ?
C31 C30 C29 114.3(3) . . ?
C31 C30 H30 122.9 . . ?
C29 C30 H30 122.9 . . ?
C30 C31 C32 124.8(3) . . ?
C30 C31 H31 117.6 . . ?
C32 C31 H31 117.6 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.1(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 N5 129.6(3) . . ?
C33 C34 C29 120.0(3) . . ?
N5 C34 C29 110.4(3) . . ?
N6 C35 C28 113.5(2) . . ?
N6 C35 Y3 46.59(15) . . ?
C28 C35 Y3 73.59(12) . . ?
N6 C35 H35A 108.9 . . ?
C28 C35 H35A 108.9 . . ?
Y3 C35 H35A 101.5 . . ?
N6 C35 H35B 108.9 . . ?
C28 C35 H35B 108.9 . . ?
Y3 C35 H35B 147.5 . . ?
H35A C35 H35B 107.7 . . ?
N6 C36 C38 105.0(3) . . ?
N6 C36 C39 113.5(3) . . ?
C38 C36 C39 108.3(3) . . ?
N6 C36 C37 114.0(3) . . ?
C38 C36 C37 107.9(3) . . ?
C39 C36 C37 107.9(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C40 C41 115.0(3) . . ?
N7 C40 H40 122.5 . . ?
C41 C40 H40 122.5 . . ?
C40 C41 C42 102.8(3) . . ?
C40 C41 C48 132.1(3) . . ?
C42 C41 C48 124.5(3) . . ?
C40 C41 Y3 90.2(2) . . ?
C42 C41 Y3 111.2(2) . . ?
C48 C41 Y3 80.34(17) . . ?
C47 C42 C41 107.6(3) . . ?
C47 C42 C43 117.0(3) . . ?
C41 C42 C43 135.2(3) . . ?
C42 C43 C44 118.8(3) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C44 121.4(3) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C47 121.5(3) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
N7 C47 C46 128.1(3) . . ?
N7 C47 C42 110.0(3) . . ?
C46 C47 C42 121.9(3) . . ?
N8 C48 C41 111.0(3) . . ?
C41 C48 Y3 68.82(16) . . ?
N8 C48 H48A 109.4 . . ?
C41 C48 H48A 109.4 . . ?
Y3 C48 H48A 137.9 . . ?
N8 C48 H48B 109.4 . . ?
C41 C48 H48B 109.4 . . ?
Y3 C48 H48B 111.9 . . ?
H48A C48 H48B 108.0 . . ?
N8 C49 C51 115.4(3) . . ?
N8 C49 C52 112.2(3) . . ?
C51 C49 C52 107.5(3) . . ?
N8 C49 C50 103.9(3) . . ?
C51 C49 C50 110.2(3) . . ?
C52 C49 C50 107.4(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 . . ?
C54 C53 O1 105.7(3) . . ?
C54 C53 H53A 110.6 . . ?
O1 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
O1 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
C53 C54 C55 102.3(3) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 106.8(3) . . ?
C56 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
C56 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
O1 C56 C55 104.7(3) . . ?
O1 C56 H56A 110.8 . . ?
C55 C56 H56A 110.8 . . ?
O1 C56 H56B 110.8 . . ?
C55 C56 H56B 110.8 . . ?
H56A C56 H56B 108.9 . . ?
O2 C57 C58 105.1(3) . . ?
O2 C57 H57A 110.7 . . ?
C58 C57 H57A 110.7 . . ?
O2 C57 H57B 110.7 . . ?
C58 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C59 C58 C57 105.7(3) . . ?
C59 C58 H58A 110.6 . . ?
C57 C58 H58A 110.6 . . ?
C59 C58 H58B 110.6 . . ?
C57 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
C60 C59 C58 105.2(3) . . ?
C60 C59 H59A 110.7 . . ?
C58 C59 H59A 110.7 . . ?
C60 C59 H59B 110.7 . . ?
C58 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
C59 C60 O2 103.7(3) . . ?
C59 C60 H60A 111.0 . . ?
O2 C60 H60A 111.0 . . ?
C59 C60 H60B 111.0 . . ?
O2 C60 H60B 111.0 . . ?
H60A C60 H60B 109.0 . . ?
O3 C61 C62 104.8(3) . . ?
O3 C61 H61A 110.8 . . ?
C62 C61 H61A 110.8 . . ?
O3 C61 H61B 110.8 . . ?
C62 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C61 C62 C63 109.7(3) . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C63 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C62 C63 C64 101.6(3) . . ?
C62 C63 H63A 111.4 . . ?
C64 C63 H63A 111.4 . . ?
C62 C63 H63B 111.4 . . ?
C64 C63 H63B 111.4 . . ?
H63A C63 H63B 109.3 . . ?
O3 C64 C63 110.0(3) . . ?
O3 C64 H64A 109.7 . . ?
C63 C64 H64A 109.7 . . ?
O3 C64 H64B 109.7 . . ?
C63 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
O4 C65 C66 113.4(3) . . ?
O4 C65 H65A 108.9 . . ?
C66 C65 H65A 108.9 . . ?
O4 C65 H65B 108.9 . . ?
C66 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 C67 101.1(3) . . ?
C65 C66 H66A 111.6 . . ?
C67 C66 H66A 111.6 . . ?
C65 C66 H66B 111.6 . . ?
C67 C66 H66B 111.6 . . ?
H66A C66 H66B 109.4 . . ?
C66 C67 C68 108.6(3) . . ?
C66 C67 H67A 110.0 . . ?
C68 C67 H67A 110.0 . . ?
C66 C67 H67B 110.0 . . ?
C68 C67 H67B 110.0 . . ?
H67A C67 H67B 108.4 . . ?
O4 C68 C67 104.7(3) . . ?
O4 C68 H68A 110.8 . . ?
C67 C68 H68A 110.8 . . ?
O4 C68 H68B 110.8 . . ?
C67 C68 H68B 110.8 . . ?
H68A C68 H68B 108.9 . . ?
O5 C69 C70 111.0(3) . . ?
O5 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
O5 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C69 C70 C71 97.1(3) . . ?
C69 C70 H70A 112.3 . . ?
C71 C70 H70A 112.3 . . ?
C69 C70 H70B 112.3 . . ?
C71 C70 H70B 112.3 . . ?
H70A C70 H70B 109.9 . . ?
C72 C71 C70 115.0(3) . . ?
C72 C71 H71A 108.5 . . ?
C70 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
C70 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
O5 C72 C71 100.2(3) . . ?
O5 C72 H72A 111.7 . . ?
C71 C72 H72A 111.7 . . ?
O5 C72 H72B 111.7 . . ?
C71 C72 H72B 111.7 . . ?
H72A C72 H72B 109.5 . . ?
Si1 C74 Y1 137.67(17) . . ?
Si1 C74 H74A 102.7 . . ?
Y1 C74 H74A 102.7 . . ?
Si1 C74 H74B 102.7 . . ?
Y1 C74 H74B 102.7 . . ?
H74A C74 H74B 105.0 . . ?
Si1 C75 H75A 109.5 . . ?
Si1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si1 C76 H76A 109.5 . . ?
Si1 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si1 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si1 C77 H77A 109.5 . . ?
Si1 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
Si1 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C1 N1 C8 104.77(18) . . ?
C1 N1 Y1 125.47(16) . . ?
C8 N1 Y1 129.72(16) . . ?
C9 N2 C10 113.27(18) . . ?
C9 N2 Y2 113.42(15) . . ?
C10 N2 Y2 133.18(16) . . ?
C21 N3 C14 103.88(19) . . ?
C21 N3 Y2 133.40(16) . . ?
C14 N3 Y2 119.93(16) . . ?
C22 N4 C23 111.24(18) . . ?
C22 N4 Y1 119.77(16) . . ?
C23 N4 Y1 128.97(16) . . ?
C27 N5 C34 105.8(2) . . ?
C27 N5 Y2 112.07(15) . . ?
C34 N5 Y2 141.0(2) . . ?
C36 N6 C35 113.9(3) . . ?
C36 N6 Y3 141.8(2) . . ?
C35 N6 Y3 103.7(2) . . ?
C47 N7 C40 104.6(3) . . ?
C47 N7 Y2 132.8(2) . . ?
C40 N7 Y2 119.6(2) . . ?
C48 N8 C49 109.5(3) . . ?
C48 N8 Y3 108.2(2) . . ?
C49 N8 Y3 142.2(2) . . ?
C56 O1 C53 108.7(2) . . ?
C56 O1 Y1 126.96(19) . . ?
C53 O1 Y1 118.63(19) . . ?
C57 O2 C60 109.7(2) . . ?
C57 O2 Y1 129.33(19) . . ?
C60 O2 Y1 120.80(19) . . ?
C64 O3 C61 106.9(3) . . ?
C64 O3 Y2 123.37(19) . . ?
C61 O3 Y2 123.47(18) . . ?
C65 O4 C68 102.6(2) . . ?
C65 O4 Y3 123.22(19) . . ?
C68 O4 Y3 134.03(19) . . ?
C72 O5 C69 109.9(2) . . ?
C72 O5 Y3 129.18(19) . . ?
C69 O5 Y3 120.87(18) . . ?
C76 Si1 C74 110.96(15) . . ?
C76 Si1 C77 112.18(17) . . ?
C74 Si1 C77 108.52(17) . . ?
C76 Si1 C75 103.82(15) . . ?
C74 Si1 C75 115.71(16) . . ?
C77 Si1 C75 105.56(17) . . ?
N4 Y1 O1 95.83(9) . . ?
N4 Y1 O2 90.69(9) . . ?
O1 Y1 O2 168.29(8) . . ?
N4 Y1 N1 142.36(9) . . ?
O1 Y1 N1 88.70(9) . . ?
O2 Y1 N1 80.24(9) . . ?
N4 Y1 C74 118.50(11) . . ?
O1 Y1 C74 93.57(10) . . ?
O2 Y1 C74 91.84(10) . . ?
N1 Y1 C74 98.38(10) . . ?
N4 Y1 C14 71.15(7) . . ?
O1 Y1 C14 86.78(6) . . ?
O2 Y1 C14 86.14(6) . . ?
N1 Y1 C14 71.84(6) . . ?
C74 Y1 C14 170.20(8) . . ?
N2 Y2 N5 109.07(10) . . ?
N2 Y2 N7 100.34(10) . . ?
N5 Y2 N7 85.47(10) . . ?
N2 Y2 N3 150.14(9) . . ?
N5 Y2 N3 100.78(9) . . ?
N7 Y2 N3 81.80(10) . . ?
N2 Y2 O3 95.30(9) . . ?
N5 Y2 O3 96.24(9) . . ?
N7 Y2 O3 162.78(9) . . ?
N3 Y2 O3 81.05(9) . . ?
N2 Y2 C1 75.35(7) . . ?
N5 Y2 C1 166.98(7) . . ?
N7 Y2 C1 81.65(6) . . ?
N3 Y2 C1 75.53(6) . . ?
O3 Y2 C1 95.50(6) . . ?
N2 Y2 C2 54.24(7) . . ?
N5 Y2 C2 162.89(7) . . ?
N7 Y2 C2 100.47(6) . . ?
N3 Y2 C2 95.96(6) . . ?
O3 Y2 C2 82.85(6) . . ?
C1 Y2 C2 26.07(8) . . ?
N6 Y3 N8 119.25(11) . . ?
N6 Y3 O4 145.22(9) . . ?
N8 Y3 O4 95.25(9) . . ?
N6 Y3 O5 87.28(9) . . ?
N8 Y3 O5 105.61(9) . . ?
O4 Y3 O5 78.63(8) . . ?
N6 Y3 C41 109.31(10) . . ?
N8 Y3 C41 57.38(10) . . ?
O4 Y3 C41 92.29(9) . . ?
O5 Y3 C41 160.28(9) . . ?
N6 Y3 C28 57.94(8) . . ?
N8 Y3 C28 165.96(7) . . ?
O4 Y3 C28 89.69(6) . . ?
O5 Y3 C28 88.23(6) . . ?
C41 Y3 C28 109.39(7) . . ?
N6 Y3 C35 29.71(10) . . ?
N8 Y3 C35 148.92(10) . . ?
O4 Y3 C35 115.59(9) . . ?
O5 Y3 C35 78.40(9) . . ?
C41 Y3 C35 121.28(10) . . ?
C28 Y3 C35 30.74(7) . . ?
N6 Y3 C27 71.27(7) . . ?
N8 Y3 C27 140.09(8) . . ?
O4 Y3 C27 85.41(6) . . ?
O5 Y3 C27 113.56(6) . . ?
C41 Y3 C27 82.71(7) . . ?
C28 Y3 C27 27.21(8) . . ?
C35 Y3 C27 52.29(7) . . ?
N6 Y3 C48 123.32(10) . . ?
N8 Y3 C48 27.42(10) . . ?
O4 Y3 C48 89.15(8) . . ?
O5 Y3 C48 130.44(9) . . ?
C41 Y3 C48 30.84(9) . . ?
C28 Y3 C48 140.06(7) . . ?
C35 Y3 C48 146.92(10) . . ?
C27 Y3 C48 113.02(7) . . ?

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
N1 C1 C2 C3 0.8(3) . . . . ?
Y2 C1 C2 C3 124.96(19) . . . . ?
N1 C1 C2 C9 176.3(2) . . . . ?
Y2 C1 C2 C9 -59.5(3) . . . . ?
N1 C1 C2 Y2 -124.2(2) . . . . ?
C1 C2 C3 C4 178.29(19) . . . . ?
C9 C2 C3 C4 2.7(4) . . . . ?
Y2 C2 C3 C4 -100.4(2) . . . . ?
C1 C2 C3 C8 -0.8(3) . . . . ?
C9 C2 C3 C8 -176.3(2) . . . . ?
Y2 C2 C3 C8 80.5(2) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C5 -178.9(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 N1 178.44(19) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C4 C3 C8 N1 -178.69(16) . . . . ?
C2 C3 C8 N1 0.53(17) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C2 C3 C8 C7 179.22(19) . . . . ?
C1 C2 C9 N2 63.6(4) . . . . ?
C3 C2 C9 N2 -121.8(3) . . . . ?
Y2 C2 C9 N2 5.72(19) . . . . ?
N3 C14 C15 C16 1.1(3) . . . . ?
Y1 C14 C15 C16 133.1(2) . . . . ?
N3 C14 C15 C22 176.5(3) . . . . ?
Y1 C14 C15 C22 -51.4(3) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C22 C15 C16 C17 3.5(6) . . . . ?
C14 C15 C16 C21 -0.1(3) . . . . ?
C22 C15 C16 C21 -175.7(3) . . . . ?
C15 C16 C17 C18 -179.2(3) . . . . ?
C21 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C19 -2.8(5) . . . . ?
C17 C18 C19 C20 5.4(5) . . . . ?
C18 C19 C20 C21 -4.7(5) . . . . ?
C19 C20 C21 N3 -177.2(3) . . . . ?
C19 C20 C21 C16 1.6(5) . . . . ?
C17 C16 C21 N3 179.8(3) . . . . ?
C15 C16 C21 N3 -1.0(3) . . . . ?
C17 C16 C21 C20 0.8(5) . . . . ?
C15 C16 C21 C20 -180.0(3) . . . . ?
C14 C15 C22 N4 44.2(4) . . . . ?
C16 C15 C22 N4 -141.2(3) . . . . ?
N5 C27 C28 C29 -1.6(3) . . . . ?
Y3 C27 C28 C29 123.6(2) . . . . ?
N5 C27 C28 C35 171.8(2) . . . . ?
Y3 C27 C28 C35 -63.0(2) . . . . ?
N5 C27 C28 Y3 -125.2(2) . . . . ?
C27 C28 C29 C34 1.9(3) . . . . ?
C35 C28 C29 C34 -171.1(2) . . . . ?
Y3 C28 C29 C34 88.3(3) . . . . ?
C27 C28 C29 C30 -175.9(3) . . . . ?
C35 C28 C29 C30 11.2(6) . . . . ?
Y3 C28 C29 C30 -89.4(4) . . . . ?
C34 C29 C30 C31 0.9(4) . . . . ?
C28 C29 C30 C31 178.3(3) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C32 C33 C34 N5 -176.0(3) . . . . ?
C32 C33 C34 C29 1.8(5) . . . . ?
C30 C29 C34 C33 -1.7(4) . . . . ?
C28 C29 C34 C33 -179.8(3) . . . . ?
C30 C29 C34 N5 176.5(2) . . . . ?
C28 C29 C34 N5 -1.6(3) . . . . ?
C27 C28 C35 N6 39.6(3) . . . . ?
C29 C28 C35 N6 -148.7(3) . . . . ?
Y3 C28 C35 N6 -24.6(2) . . . . ?
C27 C28 C35 Y3 64.1(3) . . . . ?
C29 C28 C35 Y3 -124.1(3) . . . . ?
N7 C40 C41 C42 -0.8(4) . . . . ?
N7 C40 C41 C48 170.3(3) . . . . ?
N7 C40 C41 Y3 -112.6(3) . . . . ?
C40 C41 C42 C47 1.2(4) . . . . ?
C48 C41 C42 C47 -170.8(3) . . . . ?
Y3 C41 C42 C47 96.5(3) . . . . ?
C40 C41 C42 C43 175.6(4) . . . . ?
C48 C41 C42 C43 3.5(6) . . . . ?
Y3 C41 C42 C43 -89.2(4) . . . . ?
C47 C42 C43 C44 -1.5(5) . . . . ?
C41 C42 C43 C44 -175.4(4) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C45 C46 C47 N7 177.2(3) . . . . ?
C45 C46 C47 C42 0.0(5) . . . . ?
C41 C42 C47 N7 -1.3(4) . . . . ?
C43 C42 C47 N7 -176.8(3) . . . . ?
C41 C42 C47 C46 176.4(3) . . . . ?
C43 C42 C47 C46 0.9(5) . . . . ?
C40 C41 C48 N8 95.5(4) . . . . ?
C42 C41 C48 N8 -95.0(4) . . . . ?
Y3 C41 C48 N8 14.1(2) . . . . ?
C40 C41 C48 Y3 81.4(4) . . . . ?
C42 C41 C48 Y3 -109.1(3) . . . . ?
O1 C53 C54 C55 -34.1(4) . . . . ?
C53 C54 C55 C56 26.7(4) . . . . ?
C54 C55 C56 O1 -9.0(4) . . . . ?
O2 C57 C58 C59 -21.8(4) . . . . ?
C57 C58 C59 C60 32.7(4) . . . . ?
C58 C59 C60 O2 -29.9(3) . . . . ?
O3 C61 C62 C63 -17.9(4) . . . . ?
C61 C62 C63 C64 3.0(4) . . . . ?
C62 C63 C64 O3 13.7(4) . . . . ?
O4 C65 C66 C67 -9.6(4) . . . . ?
C65 C66 C67 C68 -10.8(4) . . . . ?
C66 C67 C68 O4 26.8(4) . . . . ?
O5 C69 C70 C71 -11.1(4) . . . . ?
C69 C70 C71 C72 -5.3(4) . . . . ?
C70 C71 C72 O5 19.4(4) . . . . ?
C2 C1 N1 C8 -0.4(3) . . . . ?
Y2 C1 N1 C8 -94.56(19) . . . . ?
C2 C1 N1 Y1 -178.29(17) . . . . ?
Y2 C1 N1 Y1 87.58(19) . . . . ?
C7 C8 N1 C1 -178.65(17) . . . . ?
C3 C8 N1 C1 -0.10(19) . . . . ?
C7 C8 N1 Y1 -0.9(3) . . . . ?
C3 C8 N1 Y1 177.63(13) . . . . ?
C2 C9 N2 C10 168.2(2) . . . . ?
C2 C9 N2 Y2 -8.4(3) . . . . ?
C11 C10 N2 C9 167.9(2) . . . . ?
C13 C10 N2 C9 -71.3(3) . . . . ?
C12 C10 N2 C9 49.4(3) . . . . ?
C11 C10 N2 Y2 -16.5(3) . . . . ?
C13 C10 N2 Y2 104.3(2) . . . . ?
C12 C10 N2 Y2 -135.04(19) . . . . ?
C20 C21 N3 C14 -179.6(3) . . . . ?
C16 C21 N3 C14 1.6(3) . . . . ?
C20 C21 N3 Y2 -19.3(4) . . . . ?
C16 C21 N3 Y2 161.82(16) . . . . ?
C15 C14 N3 C21 -1.7(3) . . . . ?
Y1 C14 N3 C21 -106.8(2) . . . . ?
C15 C14 N3 Y2 -165.20(19) . . . . ?
Y1 C14 N3 Y2 89.7(2) . . . . ?
C15 C22 N4 C23 -174.8(2) . . . . ?
C15 C22 N4 Y1 6.8(3) . . . . ?
C26 C23 N4 C22 59.3(3) . . . . ?
C25 C23 N4 C22 178.9(2) . . . . ?
C24 C23 N4 C22 -65.3(3) . . . . ?
C26 C23 N4 Y1 -122.5(2) . . . . ?
C25 C23 N4 Y1 -2.9(3) . . . . ?
C24 C23 N4 Y1 112.9(2) . . . . ?
C28 C27 N5 C34 0.6(3) . . . . ?
Y3 C27 N5 C34 -87.4(2) . . . . ?
C28 C27 N5 Y2 -170.0(2) . . . . ?
Y3 C27 N5 Y2 102.03(17) . . . . ?
C33 C34 N5 C27 178.7(3) . . . . ?
C29 C34 N5 C27 0.7(3) . . . . ?
C33 C34 N5 Y2 -15.3(6) . . . . ?
C29 C34 N5 Y2 166.7(2) . . . . ?
C38 C36 N6 C35 -173.1(3) . . . . ?
C39 C36 N6 C35 68.9(4) . . . . ?
C37 C36 N6 C35 -55.2(4) . . . . ?
C38 C36 N6 Y3 17.7(5) . . . . ?
C39 C36 N6 Y3 -100.4(4) . . . . ?
C37 C36 N6 Y3 135.5(3) . . . . ?
C28 C35 N6 C36 -139.9(3) . . . . ?
Y3 C35 N6 C36 -173.2(3) . . . . ?
C28 C35 N6 Y3 33.3(3) . . . . ?
C46 C47 N7 C40 -176.7(3) . . . . ?
C42 C47 N7 C40 0.8(4) . . . . ?
C46 C47 N7 Y2 23.7(5) . . . . ?
C42 C47 N7 Y2 -158.8(2) . . . . ?
C41 C40 N7 C47 0.1(4) . . . . ?
C41 C40 N7 Y2 162.9(2) . . . . ?
C41 C48 N8 C49 163.2(3) . . . . ?
Y3 C48 N8 C49 -177.8(3) . . . . ?
C41 C48 N8 Y3 -19.0(3) . . . . ?
C51 C49 N8 C48 53.1(4) . . . . ?
C52 C49 N8 C48 -70.6(4) . . . . ?
C50 C49 N8 C48 173.8(3) . . . . ?
C51 C49 N8 Y3 -123.6(4) . . . . ?
C52 C49 N8 Y3 112.8(4) . . . . ?
C50 C49 N8 Y3 -2.8(5) . . . . ?
C55 C56 O1 C53 -12.4(3) . . . . ?
C55 C56 O1 Y1 140.3(2) . . . . ?
C54 C53 O1 C56 30.4(4) . . . . ?
C54 C53 O1 Y1 -124.9(2) . . . . ?
C58 C57 O2 C60 3.1(3) . . . . ?
C58 C57 O2 Y1 178.46(19) . . . . ?
C59 C60 O2 C57 16.7(3) . . . . ?
C59 C60 O2 Y1 -159.1(2) . . . . ?
C63 C64 O3 C61 -25.7(3) . . . . ?
C63 C64 O3 Y2 -178.7(2) . . . . ?
C62 C61 O3 C64 26.3(3) . . . . ?
C62 C61 O3 Y2 179.2(2) . . . . ?
C66 C65 O4 C68 26.1(3) . . . . ?
C66 C65 O4 Y3 -158.4(2) . . . . ?
C67 C68 O4 C65 -30.8(3) . . . . ?
C67 C68 O4 Y3 154.4(2) . . . . ?
C71 C72 O5 C69 -25.7(4) . . . . ?
C71 C72 O5 Y3 156.1(2) . . . . ?
C70 C69 O5 C72 25.3(4) . . . . ?
C70 C69 O5 Y3 -156.2(2) . . . . ?
Y1 C74 Si1 C76 163.0(2) . . . . ?
Y1 C74 Si1 C77 -73.3(3) . . . . ?
Y1 C74 Si1 C75 45.1(3) . . . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1476274'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H115 Dy3 N8 O5 Si'
_chemical_formula_weight         1736.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   15.9167(11)
_cell_length_b                   23.9395(17)
_cell_length_c                   24.7080(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6220(10)
_cell_angle_gamma                90.00
_cell_volume                     9369.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9413
_cell_measurement_theta_min      0.737
_cell_measurement_theta_max      0.785

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3516
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7435
_exptl_absorpt_correction_T_max  0.7936
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66454
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16486
_reflns_number_gt                11360
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0461P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16486
_refine_ls_number_parameters     853
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.007
_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
C17 C -0.1139(4) 0.5644(2) 0.3353(2) 0.0650(15) Uani 1 1 d . . .
H1 H -0.1191 0.5737 0.3714 0.078 Uiso 1 1 calc R . .
C18 C -0.1309(4) 0.6028(2) 0.2957(3) 0.0788(18) Uani 1 1 d . . .
H2A H -0.1480 0.6385 0.3047 0.095 Uiso 1 1 calc R . .
C19 C -0.1229(4) 0.5892(2) 0.2407(3) 0.0747(17) Uani 1 1 d . . .
H3 H -0.1346 0.6163 0.2140 0.090 Uiso 1 1 calc R . .
C20 C -0.0989(3) 0.5381(2) 0.2262(2) 0.0624(15) Uani 1 1 d . . .
H4A H -0.0941 0.5298 0.1898 0.075 Uiso 1 1 calc R . .
C21 C -0.0809(3) 0.49712(19) 0.2667(2) 0.0493(12) Uani 1 1 d . . .
N3 N -0.0551(2) 0.44220(16) 0.26125(15) 0.0487(10) Uani 1 1 d . . .
C14 C -0.0461(3) 0.4235(2) 0.31440(19) 0.0500(12) Uani 1 1 d . . .
H7 H -0.0277 0.3876 0.3239 0.060 Uiso 1 1 calc R . .
C16 C -0.0886(3) 0.51102(19) 0.32206(19) 0.0479(12) Uani 1 1 d . . .
C22 C -0.0598(4) 0.4549(2) 0.4125(2) 0.0661(15) Uani 1 1 d . . .
H9A H -0.0010 0.4580 0.4266 0.079 Uiso 1 1 calc R . .
H9B H -0.0903 0.4850 0.4281 0.079 Uiso 1 1 calc R . .
C23 C -0.0820(5) 0.3951(2) 0.4898(2) 0.0760(18) Uani 1 1 d . . .
C24 C 0.0099(5) 0.3981(3) 0.5126(3) 0.110(3) Uani 1 1 d . . .
H11A H 0.0423 0.3718 0.4940 0.164 Uiso 1 1 calc R . .
H11B H 0.0146 0.3894 0.5507 0.164 Uiso 1 1 calc R . .
H11C H 0.0310 0.4351 0.5075 0.164 Uiso 1 1 calc R . .
C26 C -0.1311(5) 0.4385(3) 0.5187(2) 0.117(3) Uani 1 1 d . . .
H12A H -0.1166 0.4752 0.5070 0.176 Uiso 1 1 calc R . .
H12B H -0.1172 0.4353 0.5573 0.176 Uiso 1 1 calc R . .
H12C H -0.1905 0.4324 0.5102 0.176 Uiso 1 1 calc R . .
C25 C -0.1134(5) 0.3370(3) 0.5014(2) 0.106(3) Uani 1 1 d . . .
H13A H -0.1672 0.3310 0.4811 0.159 Uiso 1 1 calc R . .
H13B H -0.1192 0.3334 0.5395 0.159 Uiso 1 1 calc R . .
H13C H -0.0738 0.3098 0.4909 0.159 Uiso 1 1 calc R . .
C7 C -0.3052(4) 0.2988(2) 0.2445(3) 0.0730(17) Uani 1 1 d . . .
H14 H -0.3258 0.3097 0.2769 0.088 Uiso 1 1 calc R . .
C6 C -0.3596(4) 0.2819(3) 0.2004(3) 0.095(2) Uani 1 1 d . . .
H15 H -0.4175 0.2816 0.2032 0.114 Uiso 1 1 calc R . .
C5 C -0.3299(5) 0.2654(3) 0.1525(3) 0.106(3) Uani 1 1 d . . .
H16 H -0.3682 0.2541 0.1238 0.127 Uiso 1 1 calc R . .
C4 C -0.2469(5) 0.2651(3) 0.1461(3) 0.0846(19) Uani 1 1 d . . .
H17 H -0.2282 0.2533 0.1135 0.101 Uiso 1 1 calc R . .
C3 C -0.1889(3) 0.2830(2) 0.1892(2) 0.0574(14) Uani 1 1 d . . .
C2 C -0.0992(4) 0.2869(2) 0.1973(2) 0.0549(13) Uani 1 1 d . . .
C1 C -0.0819(3) 0.30385(19) 0.2502(2) 0.0527(13) Uani 1 1 d . . .
H20 H -0.0272 0.3087 0.2665 0.063 Uiso 1 1 calc R . .
C8 C -0.2183(4) 0.2991(2) 0.2392(2) 0.0560(13) Uani 1 1 d . . .
C9 C -0.0374(4) 0.2689(2) 0.1579(2) 0.0658(15) Uani 1 1 d . . .
H22A H -0.0014 0.2397 0.1745 0.079 Uiso 1 1 calc R . .
H22B H -0.0686 0.2533 0.1257 0.079 Uiso 1 1 calc R . .
C10 C 0.0606(4) 0.2989(2) 0.0950(3) 0.0762(18) Uani 1 1 d . . .
C12 C 0.1035(5) 0.2408(3) 0.1007(3) 0.110(3) Uani 1 1 d . . .
H24A H 0.1448 0.2408 0.1317 0.165 Uiso 1 1 calc R . .
H24B H 0.1306 0.2328 0.0685 0.165 Uiso 1 1 calc R . .
H24C H 0.0617 0.2128 0.1053 0.165 Uiso 1 1 calc R . .
C11 C -0.0004(6) 0.2976(3) 0.0419(2) 0.120(3) Uani 1 1 d . . .
H25A H -0.0490 0.2753 0.0476 0.181 Uiso 1 1 calc R . .
H25B H 0.0280 0.2817 0.0131 0.181 Uiso 1 1 calc R . .
H25C H -0.0181 0.3350 0.0323 0.181 Uiso 1 1 calc R . .
C13 C 0.1263(6) 0.3426(4) 0.0882(4) 0.178(5) Uani 1 1 d . . .
H26A H 0.0993 0.3781 0.0814 0.266 Uiso 1 1 calc R . .
H26B H 0.1572 0.3329 0.0581 0.266 Uiso 1 1 calc R . .
H26C H 0.1643 0.3448 0.1208 0.266 Uiso 1 1 calc R . .
C33 C 0.1759(4) 0.2802(2) 0.2489(2) 0.0624(14) Uani 1 1 d . . .
H27 H 0.1325 0.2686 0.2234 0.075 Uiso 1 1 calc R . .
C32 C 0.2420(4) 0.2452(2) 0.2649(3) 0.0799(18) Uani 1 1 d . . .
H28 H 0.2433 0.2098 0.2496 0.096 Uiso 1 1 calc R . .
C31 C 0.3073(4) 0.2612(3) 0.3035(3) 0.090(2) Uani 1 1 d . . .
H29 H 0.3506 0.2363 0.3141 0.108 Uiso 1 1 calc R . .
C30 C 0.3080(4) 0.3140(3) 0.3260(3) 0.0746(17) Uani 1 1 d . . .
H30 H 0.3517 0.3248 0.3516 0.089 Uiso 1 1 calc R . .
C29 C 0.2419(3) 0.3511(2) 0.3097(2) 0.0542(13) Uani 1 1 d . . .
C28 C 0.2206(3) 0.4060(2) 0.3258(2) 0.0558(13) Uani 1 1 d . . .
C27 C 0.1443(3) 0.4163(2) 0.2971(2) 0.0522(13) Uani 1 1 d . . .
H33 H 0.1149 0.4495 0.3004 0.063 Uiso 1 1 calc R . .
C34 C 0.1753(3) 0.3327(2) 0.2713(2) 0.0485(12) Uani 1 1 d . . .
C35 C 0.2666(4) 0.4395(2) 0.3715(2) 0.0649(15) Uani 1 1 d . . .
H35A H 0.2259 0.4610 0.3895 0.078 Uiso 1 1 calc R . .
H35B H 0.2945 0.4140 0.3980 0.078 Uiso 1 1 calc R . .
C36 C 0.3919(4) 0.4959(3) 0.3970(3) 0.0791(18) Uani 1 1 d . . .
C37 C 0.4462(5) 0.5393(3) 0.3711(3) 0.130(3) Uani 1 1 d . . .
H37A H 0.4705 0.5229 0.3408 0.196 Uiso 1 1 calc R . .
H37B H 0.4905 0.5518 0.3976 0.196 Uiso 1 1 calc R . .
H37C H 0.4117 0.5706 0.3588 0.196 Uiso 1 1 calc R . .
C38 C 0.3511(4) 0.5227(3) 0.4445(3) 0.117(3) Uani 1 1 d . . .
H38A H 0.3179 0.5543 0.4315 0.175 Uiso 1 1 calc R . .
H38B H 0.3944 0.5347 0.4718 0.175 Uiso 1 1 calc R . .
H38C H 0.3154 0.4959 0.4599 0.175 Uiso 1 1 calc R . .
C39 C 0.4487(4) 0.4479(3) 0.4190(3) 0.112(3) Uani 1 1 d . . .
H39A H 0.4162 0.4219 0.4381 0.168 Uiso 1 1 calc R . .
H39B H 0.4940 0.4624 0.4435 0.168 Uiso 1 1 calc R . .
H39C H 0.4715 0.4292 0.3894 0.168 Uiso 1 1 calc R . .
C46 C 0.0351(4) 0.5352(2) 0.1024(2) 0.0617(14) Uani 1 1 d . . .
H40 H -0.0203 0.5249 0.1066 0.074 Uiso 1 1 calc R . .
C45 C 0.0509(5) 0.5805(3) 0.0719(2) 0.0803(18) Uani 1 1 d . . .
H41 H 0.0064 0.6013 0.0551 0.096 Uiso 1 1 calc R . .
C44 C 0.1346(5) 0.5960(3) 0.0658(2) 0.083(2) Uani 1 1 d . . .
H42 H 0.1447 0.6273 0.0451 0.099 Uiso 1 1 calc R . .
C43 C 0.2018(4) 0.5660(2) 0.0897(2) 0.0739(17) Uani 1 1 d . . .
H43 H 0.2570 0.5767 0.0857 0.089 Uiso 1 1 calc R . .
C42 C 0.1850(4) 0.5192(2) 0.1201(2) 0.0553(13) Uani 1 1 d . . .
C41 C 0.2380(4) 0.4792(2) 0.1509(2) 0.0590(14) Uani 1 1 d . . .
C40 C 0.1826(4) 0.4450(2) 0.1739(2) 0.0599(14) Uani 1 1 d . . .
H46 H 0.2000 0.4150 0.1961 0.072 Uiso 1 1 calc R . .
C47 C 0.1012(4) 0.5047(2) 0.1272(2) 0.0534(13) Uani 1 1 d . . .
C48 C 0.3319(4) 0.4690(3) 0.1518(2) 0.0774(18) Uani 1 1 d . . .
H48A H 0.3420 0.4405 0.1253 0.093 Uiso 1 1 calc R . .
H48B H 0.3597 0.5030 0.1418 0.093 Uiso 1 1 calc R . .
C49 C 0.4352(4) 0.4081(2) 0.2052(3) 0.0685(16) Uani 1 1 d . . .
C51 C 0.3972(4) 0.3527(3) 0.1827(3) 0.098(2) Uani 1 1 d . . .
H50A H 0.4402 0.3245 0.1850 0.147 Uiso 1 1 calc R . .
H50B H 0.3753 0.3577 0.1454 0.147 Uiso 1 1 calc R . .
H50C H 0.3524 0.3415 0.2036 0.147 Uiso 1 1 calc R . .
C50 C 0.5063(4) 0.4271(3) 0.1706(3) 0.101(2) Uani 1 1 d . . .
H51A H 0.5284 0.4624 0.1838 0.151 Uiso 1 1 calc R . .
H51B H 0.4838 0.4308 0.1333 0.151 Uiso 1 1 calc R . .
H51C H 0.5507 0.3998 0.1733 0.151 Uiso 1 1 calc R . .
C52 C 0.4706(4) 0.3990(3) 0.2626(3) 0.088(2) Uani 1 1 d . . .
H52A H 0.4975 0.4327 0.2766 0.132 Uiso 1 1 calc R . .
H52B H 0.5113 0.3693 0.2640 0.132 Uiso 1 1 calc R . .
H52C H 0.4260 0.3893 0.2843 0.132 Uiso 1 1 calc R . .
C53 C -0.2796(4) 0.4369(2) 0.2926(3) 0.0769(15) Uani 1 1 d U . .
H53A H -0.3183 0.4185 0.2656 0.092 Uiso 1 1 calc R . .
H53B H -0.2260 0.4420 0.2777 0.092 Uiso 1 1 calc R . .
C54 C -0.3146(5) 0.4920(3) 0.3080(3) 0.0968(19) Uani 1 1 d U . .
H54A H -0.3729 0.4960 0.2929 0.116 Uiso 1 1 calc R . .
H54B H -0.2818 0.5225 0.2952 0.116 Uiso 1 1 calc R . .
C55 C -0.3082(5) 0.4906(3) 0.3689(3) 0.107(2) Uani 1 1 d U . .
H55A H -0.2554 0.5069 0.3842 0.129 Uiso 1 1 calc R . .
H55B H -0.3546 0.5109 0.3824 0.129 Uiso 1 1 calc R . .
C56 C -0.3121(4) 0.4312(3) 0.3824(3) 0.0963(19) Uani 1 1 d U . .
H56A H -0.2845 0.4240 0.4184 0.116 Uiso 1 1 calc R . .
H56B H -0.3702 0.4186 0.3808 0.116 Uiso 1 1 calc R . .
C57 C 0.0542(4) 0.2966(3) 0.3912(3) 0.0826(16) Uani 1 1 d U . .
H57A H 0.0629 0.3143 0.4267 0.099 Uiso 1 1 calc R . .
H57B H 0.0731 0.3220 0.3643 0.099 Uiso 1 1 calc R . .
C58 C 0.1016(5) 0.2437(3) 0.3913(3) 0.106(2) Uani 1 1 d U . .
H58A H 0.1120 0.2286 0.4278 0.127 Uiso 1 1 calc R . .
H58B H 0.1551 0.2487 0.3762 0.127 Uiso 1 1 calc R . .
C59 C 0.0445(5) 0.2066(3) 0.3562(3) 0.107(2) Uani 1 1 d U . .
H59A H 0.0529 0.2116 0.3182 0.129 Uiso 1 1 calc R . .
H59B H 0.0540 0.1677 0.3659 0.129 Uiso 1 1 calc R . .
C60 C -0.0401(4) 0.2243(2) 0.3669(3) 0.0835(17) Uani 1 1 d U . .
H60A H -0.0803 0.2174 0.3355 0.100 Uiso 1 1 calc R . .
H60B H -0.0584 0.2043 0.3978 0.100 Uiso 1 1 calc R . .
C61 C -0.1327(5) 0.4209(4) 0.0800(2) 0.109(2) Uani 1 1 d U . .
H61A H -0.1148 0.4548 0.0629 0.131 Uiso 1 1 calc R . .
H61B H -0.1003 0.3898 0.0679 0.131 Uiso 1 1 calc R . .
C62 C -0.2172(6) 0.4121(5) 0.0669(3) 0.161(3) Uani 1 1 d U . .
H62A H -0.2258 0.3743 0.0533 0.193 Uiso 1 1 calc R . .
H62B H -0.2375 0.4376 0.0380 0.193 Uiso 1 1 calc R . .
C63 C -0.2656(5) 0.4202(5) 0.1127(3) 0.141(3) Uani 1 1 d U . .
H63A H -0.3009 0.3880 0.1179 0.169 Uiso 1 1 calc R . .
H63B H -0.3010 0.4531 0.1078 0.169 Uiso 1 1 calc R . .
C64 C -0.2018(4) 0.4270(3) 0.1580(2) 0.0805(16) Uani 1 1 d U . .
H64A H -0.2099 0.4623 0.1761 0.097 Uiso 1 1 calc R . .
H64B H -0.2061 0.3972 0.1841 0.097 Uiso 1 1 calc R . .
C65 C 0.4467(6) 0.5767(3) 0.2257(4) 0.152(3) Uani 1 1 d U . .
H65A H 0.4888 0.5717 0.2564 0.183 Uiso 1 1 calc R . .
H65B H 0.4527 0.5463 0.2003 0.183 Uiso 1 1 calc R . .
C66 C 0.4598(7) 0.6271(4) 0.2006(5) 0.202(3) Uani 1 1 d U . .
H66A H 0.4649 0.6216 0.1621 0.243 Uiso 1 1 calc R . .
H66B H 0.5108 0.6449 0.2170 0.243 Uiso 1 1 calc R . .
C67 C 0.3855(8) 0.6610(4) 0.2086(6) 0.206(3) Uani 1 1 d U . .
H67A H 0.4030 0.6968 0.2242 0.247 Uiso 1 1 calc R . .
H67B H 0.3529 0.6676 0.1740 0.247 Uiso 1 1 calc R . .
C68 C 0.3348(6) 0.6322(3) 0.2444(5) 0.160(3) Uani 1 1 d U . .
H68A H 0.2754 0.6346 0.2313 0.192 Uiso 1 1 calc R . .
H68B H 0.3429 0.6477 0.2808 0.192 Uiso 1 1 calc R . .
C69 C 0.1247(4) 0.5844(3) 0.2392(3) 0.089(2) Uani 1 1 d . . .
H69A H 0.0748 0.5615 0.2307 0.106 Uiso 1 1 calc R . .
H69B H 0.1494 0.5927 0.2058 0.106 Uiso 1 1 calc R . .
C70 C 0.1026(5) 0.6374(3) 0.2674(3) 0.091(2) Uani 1 1 d . . .
H70A H 0.1383 0.6681 0.2580 0.109 Uiso 1 1 calc R . .
H70B H 0.0440 0.6474 0.2580 0.109 Uiso 1 1 calc R . .
C71 C 0.1186(5) 0.6230(3) 0.3260(3) 0.091(2) Uani 1 1 d . . .
H71A H 0.1537 0.6514 0.3450 0.110 Uiso 1 1 calc R . .
H71B H 0.0657 0.6209 0.3423 0.110 Uiso 1 1 calc R . .
C72 C 0.1600(6) 0.5709(3) 0.3297(3) 0.126(3) Uani 1 1 d . . .
H72A H 0.1224 0.5426 0.3419 0.152 Uiso 1 1 calc R . .
H72B H 0.2093 0.5730 0.3560 0.152 Uiso 1 1 calc R . .
C73 C -0.2454(4) 0.2721(2) 0.4012(2) 0.0746(17) Uani 1 1 d . . .
H73A H -0.2563 0.2484 0.3694 0.089 Uiso 1 1 calc R . .
H73B H -0.2069 0.2508 0.4261 0.089 Uiso 1 1 calc R . .
C74 C -0.3497(6) 0.3159(4) 0.4931(3) 0.155(4) Uani 1 1 d . . .
H74A H -0.3061 0.3060 0.5211 0.232 Uiso 1 1 calc R . .
H74B H -0.4038 0.3124 0.5068 0.232 Uiso 1 1 calc R . .
H74C H -0.3416 0.3538 0.4820 0.232 Uiso 1 1 calc R . .
C75 C -0.3665(6) 0.1972(3) 0.4600(4) 0.182(5) Uani 1 1 d . . .
H75A H -0.3738 0.1709 0.4306 0.273 Uiso 1 1 calc R . .
H75B H -0.4170 0.1985 0.4782 0.273 Uiso 1 1 calc R . .
H75C H -0.3200 0.1858 0.4852 0.273 Uiso 1 1 calc R . .
C76 C -0.4356(5) 0.2877(4) 0.3835(4) 0.136(3) Uani 1 1 d . . .
H76A H -0.4264 0.3245 0.3697 0.204 Uiso 1 1 calc R . .
H76B H -0.4865 0.2875 0.4014 0.204 Uiso 1 1 calc R . .
H76C H -0.4408 0.2616 0.3539 0.204 Uiso 1 1 calc R . .
Dy1 Dy -0.154719(16) 0.343406(10) 0.369573(10) 0.04990(8) Uani 1 1 d . . .
Dy2 Dy 0.006021(15) 0.391527(9) 0.190597(9) 0.04506(7) Uani 1 1 d . . .
Dy3 Dy 0.295007(16) 0.489505(11) 0.265734(11) 0.05802(9) Uani 1 1 d . . .
C15 C -0.0665(3) 0.4621(2) 0.35208(19) 0.0482(12) Uani 1 1 d . . .
N4 N -0.0926(3) 0.40211(16) 0.42978(15) 0.0550(11) Uani 1 1 d . . .
N1 N -0.1529(3) 0.31312(16) 0.27711(16) 0.0524(10) Uani 1 1 d . . .
N2 N 0.0149(3) 0.31440(16) 0.14177(15) 0.0534(11) Uani 1 1 d . . .
N5 N 0.1144(2) 0.37427(15) 0.26321(15) 0.0465(10) Uani 1 1 d . . .
N6 N 0.3289(3) 0.47713(17) 0.35254(18) 0.0592(12) Uani 1 1 d . . .
N7 N 0.0987(3) 0.45869(16) 0.16126(16) 0.0535(11) Uani 1 1 d . . .
N8 N 0.3679(3) 0.45080(18) 0.20632(18) 0.0632(12) Uani 1 1 d . . .
O1 O -0.2686(2) 0.40413(15) 0.34183(16) 0.0719(10) Uani 1 1 d U . .
O2 O -0.0337(2) 0.28323(14) 0.37832(14) 0.0611(9) Uani 1 1 d U . .
O3 O -0.1201(2) 0.42595(16) 0.13807(14) 0.0673(10) Uani 1 1 d U . .
O4 O 0.3636(3) 0.57507(17) 0.2441(2) 0.1107(15) Uani 1 1 d U . .
O5 O 0.1850(2) 0.55589(14) 0.27730(15) 0.0687(10) Uani 1 1 d . . .
Si1 Si -0.34476(13) 0.26763(9) 0.43271(9) 0.0934(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C17 C18 1.351(7) . ?
C17 C16 1.389(7) . ?
C17 H1 0.9300 . ?
C18 C19 1.417(8) . ?
C18 H2A 0.9300 . ?
C19 C20 1.341(7) . ?
C19 H3 0.9300 . ?
C20 C21 1.411(7) . ?
C20 H4A 0.9300 . ?
C21 N3 1.387(6) . ?
C21 C16 1.426(6) . ?
N3 C14 1.382(5) . ?
N3 Dy2 2.408(4) . ?
C14 C15 1.373(6) . ?
C14 Dy1 2.997(5) . ?
C14 H7 0.9300 . ?
C16 C15 1.412(6) . ?
C22 N4 1.448(6) . ?
C22 C15 1.495(6) . ?
C22 H9A 0.9700 . ?
C22 H9B 0.9700 . ?
C23 N4 1.485(6) . ?
C23 C25 1.515(8) . ?
C23 C24 1.517(9) . ?
C23 C26 1.521(8) . ?
C24 H11A 0.9600 . ?
C24 H11B 0.9600 . ?
C24 H11C 0.9600 . ?
C26 H12A 0.9600 . ?
C26 H12B 0.9600 . ?
C26 H12C 0.9600 . ?
C25 H13A 0.9600 . ?
C25 H13B 0.9600 . ?
C25 H13C 0.9600 . ?
C7 C6 1.386(8) . ?
C7 C8 1.403(7) . ?
C7 H14 0.9300 . ?
C6 C5 1.373(9) . ?
C6 H15 0.9300 . ?
C5 C4 1.346(9) . ?
C5 H16 0.9300 . ?
C4 C3 1.408(7) . ?
C4 H17 0.9300 . ?
C3 C8 1.415(7) . ?
C3 C2 1.424(7) . ?
C2 C1 1.369(6) . ?
C2 C9 1.514(7) . ?
C1 N1 1.385(6) . ?
C1 Dy2 2.989(5) . ?
C1 H20 0.9300 . ?
C8 N1 1.372(6) . ?
C9 N2 1.450(6) . ?
C9 H22A 0.9700 . ?
C9 H22B 0.9700 . ?
C10 N2 1.472(6) . ?
C10 C13 1.499(9) . ?
C10 C12 1.550(8) . ?
C10 C11 1.554(9) . ?
C12 H24A 0.9600 . ?
C12 H24B 0.9600 . ?
C12 H24C 0.9600 . ?
C11 H25A 0.9600 . ?
C11 H25B 0.9600 . ?
C11 H25C 0.9600 . ?
C13 H26A 0.9600 . ?
C13 H26B 0.9600 . ?
C13 H26C 0.9600 . ?
C33 C32 1.372(7) . ?
C33 C34 1.374(7) . ?
C33 H27 0.9300 . ?
C32 C31 1.393(8) . ?
C32 H28 0.9300 . ?
C31 C30 1.379(8) . ?
C31 H29 0.9300 . ?
C30 C29 1.406(7) . ?
C30 H30 0.9300 . ?
C29 C34 1.421(7) . ?
C29 C28 1.424(7) . ?
C28 C27 1.368(7) . ?
C28 C35 1.513(7) . ?
C28 Dy3 2.819(5) . ?
C27 N5 1.363(6) . ?
C27 H33 0.9300 . ?
C34 N5 1.391(6) . ?
C35 N6 1.451(6) . ?
C35 Dy3 2.949(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N6 1.482(7) . ?
C36 C39 1.529(9) . ?
C36 C37 1.532(9) . ?
C36 C38 1.536(8) . ?
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 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C46 C45 1.358(7) . ?
C46 C47 1.374(7) . ?
C46 H40 0.9300 . ?
C45 C44 1.405(9) . ?
C45 H41 0.9300 . ?
C44 C43 1.372(8) . ?
C44 H42 0.9300 . ?
C43 C42 1.390(7) . ?
C43 H43 0.9300 . ?
C42 C47 1.406(7) . ?
C42 C41 1.442(7) . ?
C41 C40 1.368(7) . ?
C41 C48 1.513(7) . ?
C41 Dy3 2.903(5) . ?
C40 N7 1.382(6) . ?
C40 Dy3 2.948(5) . ?
C40 H46 0.9300 . ?
C47 N7 1.389(6) . ?
C48 N8 1.477(7) . ?
C48 Dy3 2.972(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N8 1.483(7) . ?
C49 C52 1.490(8) . ?
C49 C51 1.537(8) . ?
C49 C50 1.553(8) . ?
C51 H50A 0.9600 . ?
C51 H50B 0.9600 . ?
C51 H50C 0.9600 . ?
C50 H51A 0.9600 . ?
C50 H51B 0.9600 . ?
C50 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 O1 1.444(6) . ?
C53 C54 1.494(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.498(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.464(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O1 1.428(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 O2 1.440(7) . ?
C57 C58 1.474(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.486(9) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.461(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 O2 1.440(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.368(9) . ?
C61 O3 1.433(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.443(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.446(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O3 1.435(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.382(11) . ?
C65 O4 1.441(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.465(13) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.431(11) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 O4 1.442(8) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 O5 1.447(6) . ?
C69 C70 1.506(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.485(8) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.410(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O5 1.437(7) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 Si1 1.834(6) . ?
C73 Dy1 2.414(5) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 Si1 1.895(8) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 Si1 1.861(7) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 Si1 1.860(8) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
Dy1 N4 2.209(4) . ?
Dy1 O1 2.372(4) . ?
Dy1 O2 2.398(3) . ?
Dy1 N1 2.400(4) . ?
Dy2 N2 2.218(4) . ?
Dy2 N7 2.344(4) . ?
Dy2 N5 2.399(4) . ?
Dy2 O3 2.425(3) . ?
Dy3 N8 2.166(4) . ?
Dy3 N6 2.180(4) . ?
Dy3 O5 2.402(3) . ?
Dy3 O4 2.406(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 C17 C16 119.8(5) . . ?
C18 C17 H1 120.1 . . ?
C16 C17 H1 120.1 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H2A 119.7 . . ?
C19 C18 H2A 119.7 . . ?
C20 C19 C18 121.4(6) . . ?
C20 C19 H3 119.3 . . ?
C18 C19 H3 119.3 . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 H4A 120.4 . . ?
C21 C20 H4A 120.4 . . ?
N3 C21 C20 129.2(5) . . ?
N3 C21 C16 111.6(4) . . ?
C20 C21 C16 119.2(4) . . ?
C14 N3 C21 102.7(4) . . ?
C14 N3 Dy2 120.9(3) . . ?
C21 N3 Dy2 133.7(3) . . ?
C15 C14 N3 114.6(4) . . ?
C15 C14 Dy1 86.4(3) . . ?
N3 C14 Dy1 129.0(3) . . ?
C15 C14 H7 122.7 . . ?
N3 C14 H7 122.7 . . ?
Dy1 C14 H7 58.4 . . ?
C17 C16 C15 134.6(5) . . ?
C17 C16 C21 119.7(5) . . ?
C15 C16 C21 105.7(4) . . ?
N4 C22 C15 113.7(4) . . ?
N4 C22 H9A 108.8 . . ?
C15 C22 H9A 108.8 . . ?
N4 C22 H9B 108.8 . . ?
C15 C22 H9B 108.8 . . ?
H9A C22 H9B 107.7 . . ?
N4 C23 C25 106.6(5) . . ?
N4 C23 C24 112.1(5) . . ?
C25 C23 C24 107.4(6) . . ?
N4 C23 C26 112.3(5) . . ?
C25 C23 C26 110.1(6) . . ?
C24 C23 C26 108.3(6) . . ?
C23 C24 H11A 109.5 . . ?
C23 C24 H11B 109.5 . . ?
H11A C24 H11B 109.5 . . ?
C23 C24 H11C 109.5 . . ?
H11A C24 H11C 109.5 . . ?
H11B C24 H11C 109.5 . . ?
C23 C26 H12A 109.5 . . ?
C23 C26 H12B 109.5 . . ?
H12A C26 H12B 109.5 . . ?
C23 C26 H12C 109.5 . . ?
H12A C26 H12C 109.5 . . ?
H12B C26 H12C 109.5 . . ?
C23 C25 H13A 109.5 . . ?
C23 C25 H13B 109.5 . . ?
H13A C25 H13B 109.5 . . ?
C23 C25 H13C 109.5 . . ?
H13A C25 H13C 109.5 . . ?
H13B C25 H13C 109.5 . . ?
C6 C7 C8 118.3(6) . . ?
C6 C7 H14 120.9 . . ?
C8 C7 H14 120.9 . . ?
C5 C6 C7 121.4(7) . . ?
C5 C6 H15 119.3 . . ?
C7 C6 H15 119.3 . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H16 119.0 . . ?
C6 C5 H16 119.0 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H17 120.4 . . ?
C3 C4 H17 120.4 . . ?
C4 C3 C8 119.7(6) . . ?
C4 C3 C2 134.5(6) . . ?
C8 C3 C2 105.7(5) . . ?
C1 C2 C3 105.0(5) . . ?
C1 C2 C9 128.0(5) . . ?
C3 C2 C9 126.6(5) . . ?
C2 C1 N1 114.1(5) . . ?
C2 C1 Dy2 78.4(3) . . ?
N1 C1 Dy2 124.6(3) . . ?
C2 C1 H20 123.0 . . ?
N1 C1 H20 123.0 . . ?
Dy2 C1 H20 70.3 . . ?
N1 C8 C7 128.7(5) . . ?
N1 C8 C3 111.7(5) . . ?
C7 C8 C3 119.6(5) . . ?
N2 C9 C2 113.0(4) . . ?
N2 C9 H22A 109.0 . . ?
C2 C9 H22A 109.0 . . ?
N2 C9 H22B 109.0 . . ?
C2 C9 H22B 109.0 . . ?
H22A C9 H22B 107.8 . . ?
N2 C10 C13 108.4(5) . . ?
N2 C10 C12 113.7(5) . . ?
C13 C10 C12 109.3(6) . . ?
N2 C10 C11 110.6(5) . . ?
C13 C10 C11 107.8(7) . . ?
C12 C10 C11 107.0(5) . . ?
C10 C12 H24A 109.5 . . ?
C10 C12 H24B 109.5 . . ?
H24A C12 H24B 109.5 . . ?
C10 C12 H24C 109.5 . . ?
H24A C12 H24C 109.5 . . ?
H24B C12 H24C 109.5 . . ?
C10 C11 H25A 109.5 . . ?
C10 C11 H25B 109.5 . . ?
H25A C11 H25B 109.5 . . ?
C10 C11 H25C 109.5 . . ?
H25A C11 H25C 109.5 . . ?
H25B C11 H25C 109.5 . . ?
C10 C13 H26A 109.5 . . ?
C10 C13 H26B 109.5 . . ?
H26A C13 H26B 109.5 . . ?
C10 C13 H26C 109.5 . . ?
H26A C13 H26C 109.5 . . ?
H26B C13 H26C 109.5 . . ?
C32 C33 C34 118.5(6) . . ?
C32 C33 H27 120.8 . . ?
C34 C33 H27 120.8 . . ?
C33 C32 C31 122.0(6) . . ?
C33 C32 H28 119.0 . . ?
C31 C32 H28 119.0 . . ?
C30 C31 C32 120.2(6) . . ?
C30 C31 H29 119.9 . . ?
C32 C31 H29 119.9 . . ?
C31 C30 C29 119.1(6) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C29 C34 118.9(5) . . ?
C30 C29 C28 134.1(5) . . ?
C34 C29 C28 106.9(4) . . ?
C27 C28 C29 104.1(5) . . ?
C27 C28 C35 129.2(5) . . ?
C29 C28 C35 125.9(5) . . ?
C27 C28 Dy3 89.8(3) . . ?
C29 C28 Dy3 112.6(3) . . ?
C35 C28 Dy3 79.6(3) . . ?
N5 C27 C28 115.2(5) . . ?
N5 C27 H33 122.4 . . ?
C28 C27 H33 122.4 . . ?
C33 C34 N5 128.9(5) . . ?
C33 C34 C29 121.3(5) . . ?
N5 C34 C29 109.8(4) . . ?
N6 C35 C28 112.7(4) . . ?
N6 C35 Dy3 45.0(2) . . ?
C28 C35 Dy3 70.1(3) . . ?
N6 C35 H35A 109.1 . . ?
C28 C35 H35A 109.1 . . ?
Dy3 C35 H35A 111.0 . . ?
N6 C35 H35B 109.1 . . ?
C28 C35 H35B 109.1 . . ?
Dy3 C35 H35B 139.0 . . ?
H35A C35 H35B 107.8 . . ?
N6 C36 C39 111.7(5) . . ?
N6 C36 C37 105.3(5) . . ?
C39 C36 C37 108.7(6) . . ?
N6 C36 C38 112.8(5) . . ?
C39 C36 C38 108.8(6) . . ?
C37 C36 C38 109.4(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C46 C47 119.7(6) . . ?
C45 C46 H40 120.1 . . ?
C47 C46 H40 120.1 . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H41 120.0 . . ?
C44 C45 H41 120.0 . . ?
C43 C44 C45 121.5(6) . . ?
C43 C44 H42 119.2 . . ?
C45 C44 H42 119.2 . . ?
C44 C43 C42 118.1(6) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C43 C42 C47 120.1(5) . . ?
C43 C42 C41 133.4(6) . . ?
C47 C42 C41 106.5(4) . . ?
C40 C41 C42 104.4(5) . . ?
C40 C41 C48 124.9(5) . . ?
C42 C41 C48 129.9(5) . . ?
C40 C41 Dy3 78.3(3) . . ?
C42 C41 Dy3 124.7(3) . . ?
C48 C41 Dy3 77.6(3) . . ?
C41 C40 N7 114.3(5) . . ?
C41 C40 Dy3 74.6(3) . . ?
N7 C40 Dy3 126.0(3) . . ?
C41 C40 H46 122.8 . . ?
N7 C40 H46 122.8 . . ?
Dy3 C40 H46 72.6 . . ?
C46 C47 N7 128.7(5) . . ?
C46 C47 C42 120.5(5) . . ?
N7 C47 C42 110.8(5) . . ?
N8 C48 C41 110.8(4) . . ?
N8 C48 Dy3 43.9(2) . . ?
C41 C48 Dy3 72.5(3) . . ?
N8 C48 H48A 109.5 . . ?
C41 C48 H48A 109.5 . . ?
Dy3 C48 H48A 144.8 . . ?
N8 C48 H48B 109.5 . . ?
C41 C48 H48B 109.5 . . ?
Dy3 C48 H48B 103.8 . . ?
H48A C48 H48B 108.1 . . ?
N8 C49 C52 106.8(5) . . ?
N8 C49 C51 110.0(5) . . ?
C52 C49 C51 108.6(5) . . ?
N8 C49 C50 112.0(5) . . ?
C52 C49 C50 109.8(5) . . ?
C51 C49 C50 109.5(5) . . ?
C49 C51 H50A 109.5 . . ?
C49 C51 H50B 109.5 . . ?
H50A C51 H50B 109.5 . . ?
C49 C51 H50C 109.5 . . ?
H50A C51 H50C 109.5 . . ?
H50B C51 H50C 109.5 . . ?
C49 C50 H51A 109.5 . . ?
C49 C50 H51B 109.5 . . ?
H51A C50 H51B 109.5 . . ?
C49 C50 H51C 109.5 . . ?
H51A C50 H51C 109.5 . . ?
H51B C50 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 . . ?
O1 C53 C54 106.4(5) . . ?
O1 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
O1 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 C55 104.3(6) . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C56 C55 C54 104.4(6) . . ?
C56 C55 H55A 110.9 . . ?
C54 C55 H55A 110.9 . . ?
C56 C55 H55B 110.9 . . ?
C54 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
O1 C56 C55 104.3(6) . . ?
O1 C56 H56A 110.9 . . ?
C55 C56 H56A 110.9 . . ?
O1 C56 H56B 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
O2 C57 C58 107.2(5) . . ?
O2 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
O2 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.5 . . ?
C57 C58 C59 103.2(6) . . ?
C57 C58 H58A 111.1 . . ?
C59 C58 H58A 111.1 . . ?
C57 C58 H58B 111.1 . . ?
C59 C58 H58B 111.1 . . ?
H58A C58 H58B 109.1 . . ?
C60 C59 C58 104.1(6) . . ?
C60 C59 H59A 110.9 . . ?
C58 C59 H59A 110.9 . . ?
C60 C59 H59B 110.9 . . ?
C58 C59 H59B 110.9 . . ?
H59A C59 H59B 109.0 . . ?
O2 C60 C59 105.7(5) . . ?
O2 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
O2 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
C62 C61 O3 106.8(6) . . ?
C62 C61 H61A 110.4 . . ?
O3 C61 H61A 110.4 . . ?
C62 C61 H61B 110.4 . . ?
O3 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 C63 112.4(7) . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 C64 103.5(7) . . ?
C62 C63 H63A 111.1 . . ?
C64 C63 H63A 111.1 . . ?
C62 C63 H63B 111.1 . . ?
C64 C63 H63B 111.1 . . ?
H63A C63 H63B 109.0 . . ?
O3 C64 C63 108.9(5) . . ?
O3 C64 H64A 109.9 . . ?
C63 C64 H64A 109.9 . . ?
O3 C64 H64B 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
C66 C65 O4 110.4(8) . . ?
C66 C65 H65A 109.6 . . ?
O4 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
O4 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C67 105.3(9) . . ?
C65 C66 H66A 110.7 . . ?
C67 C66 H66A 110.7 . . ?
C65 C66 H66B 110.7 . . ?
C67 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
C68 C67 C66 109.2(9) . . ?
C68 C67 H67A 109.8 . . ?
C66 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
C66 C67 H67B 109.8 . . ?
H67A C67 H67B 108.3 . . ?
C67 C68 O4 104.7(8) . . ?
C67 C68 H68A 110.8 . . ?
O4 C68 H68A 110.8 . . ?
C67 C68 H68B 110.8 . . ?
O4 C68 H68B 110.8 . . ?
H68A C68 H68B 108.9 . . ?
O5 C69 C70 105.5(5) . . ?
O5 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
O5 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.8 . . ?
C71 C70 C69 103.2(5) . . ?
C71 C70 H70A 111.1 . . ?
C69 C70 H70A 111.1 . . ?
C71 C70 H70B 111.1 . . ?
C69 C70 H70B 111.1 . . ?
H70A C70 H70B 109.1 . . ?
C72 C71 C70 107.7(5) . . ?
C72 C71 H71A 110.2 . . ?
C70 C71 H71A 110.2 . . ?
C72 C71 H71B 110.2 . . ?
C70 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C71 C72 O5 109.3(6) . . ?
C71 C72 H72A 109.8 . . ?
O5 C72 H72A 109.8 . . ?
C71 C72 H72B 109.8 . . ?
O5 C72 H72B 109.8 . . ?
H72A C72 H72B 108.3 . . ?
Si1 C73 Dy1 138.3(3) . . ?
Si1 C73 H73A 102.5 . . ?
Dy1 C73 H73A 102.5 . . ?
Si1 C73 H73B 102.5 . . ?
Dy1 C73 H73B 102.5 . . ?
H73A C73 H73B 104.9 . . ?
Si1 C74 H74A 109.5 . . ?
Si1 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si1 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si1 C75 H75A 109.5 . . ?
Si1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si1 C76 H76A 109.5 . . ?
Si1 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si1 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N4 Dy1 O1 94.81(14) . . ?
N4 Dy1 O2 91.07(14) . . ?
O1 Dy1 O2 168.13(13) . . ?
N4 Dy1 N1 141.91(14) . . ?
O1 Dy1 N1 89.44(14) . . ?
O2 Dy1 N1 79.61(13) . . ?
N4 Dy1 C73 118.34(18) . . ?
O1 Dy1 C73 93.60(17) . . ?
O2 Dy1 C73 92.65(16) . . ?
N1 Dy1 C73 99.06(17) . . ?
N4 Dy1 C14 70.07(14) . . ?
O1 Dy1 C14 86.28(13) . . ?
O2 Dy1 C14 86.05(13) . . ?
N1 Dy1 C14 72.48(13) . . ?
C73 Dy1 C14 171.54(17) . . ?
N2 Dy2 N7 109.10(14) . . ?
N2 Dy2 N5 100.60(14) . . ?
N7 Dy2 N5 85.50(13) . . ?
N2 Dy2 N3 149.95(14) . . ?
N7 Dy2 N3 100.95(14) . . ?
N5 Dy2 N3 81.76(13) . . ?
N2 Dy2 O3 94.90(14) . . ?
N7 Dy2 O3 96.56(14) . . ?
N5 Dy2 O3 162.78(12) . . ?
N3 Dy2 O3 81.06(12) . . ?
N2 Dy2 C1 75.00(14) . . ?
N7 Dy2 C1 166.66(14) . . ?
N5 Dy2 C1 81.23(14) . . ?
N3 Dy2 C1 75.81(13) . . ?
O3 Dy2 C1 95.70(14) . . ?
N8 Dy3 N6 120.74(16) . . ?
N8 Dy3 O5 143.95(15) . . ?
N6 Dy3 O5 94.93(14) . . ?
N8 Dy3 O4 85.90(16) . . ?
N6 Dy3 O4 105.10(17) . . ?
O5 Dy3 O4 79.35(14) . . ?
N8 Dy3 C28 109.51(16) . . ?
N6 Dy3 C28 57.44(15) . . ?
O5 Dy3 C28 93.31(14) . . ?
O4 Dy3 C28 160.75(17) . . ?
N8 Dy3 C41 55.83(16) . . ?
N6 Dy3 C41 166.78(15) . . ?
O5 Dy3 C41 90.61(14) . . ?
O4 Dy3 C41 87.70(17) . . ?
C28 Dy3 C41 110.33(15) . . ?
N8 Dy3 C40 69.42(16) . . ?
N6 Dy3 C40 141.38(15) . . ?
O5 Dy3 C40 86.36(14) . . ?
O4 Dy3 C40 113.02(17) . . ?
C28 Dy3 C40 83.93(15) . . ?
C41 Dy3 C40 27.02(13) . . ?
N8 Dy3 C35 124.42(16) . . ?
N6 Dy3 C35 28.10(14) . . ?
O5 Dy3 C35 89.24(14) . . ?
O4 Dy3 C35 130.94(17) . . ?
C28 Dy3 C35 30.30(14) . . ?
C41 Dy3 C35 140.45(15) . . ?
C40 Dy3 C35 113.64(15) . . ?
N8 Dy3 C48 28.22(15) . . ?
N6 Dy3 C48 148.91(16) . . ?
O5 Dy3 C48 115.85(15) . . ?
O4 Dy3 C48 78.11(18) . . ?
C28 Dy3 C48 120.91(16) . . ?
C41 Dy3 C48 29.81(15) . . ?
C40 Dy3 C48 51.14(15) . . ?
C35 Dy3 C48 146.46(16) . . ?
C14 C15 C16 105.4(4) . . ?
C14 C15 C22 126.9(5) . . ?
C16 C15 C22 127.5(4) . . ?
C22 N4 C23 112.6(4) . . ?
C22 N4 Dy1 120.5(3) . . ?
C23 N4 Dy1 126.9(3) . . ?
C8 N1 C1 103.4(4) . . ?
C8 N1 Dy1 130.2(3) . . ?
C1 N1 Dy1 126.3(3) . . ?
C9 N2 C10 111.6(4) . . ?
C9 N2 Dy2 114.0(3) . . ?
C10 N2 Dy2 134.4(3) . . ?
C27 N5 C34 104.0(4) . . ?
C27 N5 Dy2 120.9(3) . . ?
C34 N5 Dy2 132.2(3) . . ?
C35 N6 C36 112.5(5) . . ?
C35 N6 Dy3 106.9(3) . . ?
C36 N6 Dy3 140.6(4) . . ?
C40 N7 C47 103.9(4) . . ?
C40 N7 Dy2 113.0(3) . . ?
C47 N7 Dy2 142.0(4) . . ?
C48 N8 C49 113.7(4) . . ?
C48 N8 Dy3 107.9(3) . . ?
C49 N8 Dy3 138.0(4) . . ?
C56 O1 C53 108.5(4) . . ?
C56 O1 Dy1 119.0(4) . . ?
C53 O1 Dy1 127.1(3) . . ?
C60 O2 C57 108.1(4) . . ?
C60 O2 Dy1 122.0(3) . . ?
C57 O2 Dy1 129.9(3) . . ?
C61 O3 C64 107.6(4) . . ?
C61 O3 Dy2 122.3(4) . . ?
C64 O3 Dy2 123.5(3) . . ?
C65 O4 C68 106.2(6) . . ?
C65 O4 Dy3 122.9(4) . . ?
C68 O4 Dy3 130.8(5) . . ?
C72 O5 C69 104.1(5) . . ?
C72 O5 Dy3 122.8(4) . . ?
C69 O5 Dy3 132.8(3) . . ?
C73 Si1 C76 110.8(3) . . ?
C73 Si1 C75 113.9(3) . . ?
C76 Si1 C75 108.1(4) . . ?
C73 Si1 C74 113.8(3) . . ?
C76 Si1 C74 105.5(4) . . ?
C75 Si1 C74 104.1(4) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.042 0.500 2326 390 ' '
2 0.316 0.649 0.387 8 0 ' '
3 0.316 0.851 0.887 8 0 ' '
4 0.684 0.149 0.113 9 0 ' '
5 0.684 0.351 0.613 9 0 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.078

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

data_mo_20160620a_0m
_database_code_depnum_ccdc_archive 'CCDC 1487523'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H110 Er2 N8 O'
_chemical_formula_weight         1534.28

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0912(4)
_cell_length_b                   14.9505(6)
_cell_length_c                   24.4254(10)
_cell_angle_alpha                104.891(2)
_cell_angle_beta                 98.886(2)
_cell_angle_gamma                93.187(2)
_cell_volume                     4194.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9005
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1580
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6524
_exptl_absorpt_correction_T_max  0.6752
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82369
_diffrn_reflns_av_R_equivalents  0.1506
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         27.57
_reflns_number_total             19292
_reflns_number_gt                13996
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0345P)²+31.3340P] 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         19292
_refine_ls_number_parameters     879
_refine_ls_number_restraints     2076
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5099(7) 0.6168(5) 0.7990(4) 0.0476(13) Uani 1 1 d U . .
H1 H 0.5520 0.6594 0.7867 0.057 Uiso 1 1 calc R . .
C2 C 0.5497(7) 0.5857(6) 0.8474(4) 0.0498(14) Uani 1 1 d U . .
C3 C 0.4621(7) 0.5225(6) 0.8499(4) 0.0484(14) Uani 1 1 d U . .
C4 C 0.4458(8) 0.4665(6) 0.8876(4) 0.0561(15) Uani 1 1 d U . .
H4A H 0.5020 0.4672 0.9184 0.067 Uiso 1 1 calc R . .
C5 C 0.3487(8) 0.4126(6) 0.8784(4) 0.0606(15) Uani 1 1 d U . .
H5 H 0.3392 0.3751 0.9027 0.073 Uiso 1 1 calc R . .
C6 C 0.2613(9) 0.4110(7) 0.8335(4) 0.0673(18) Uani 1 1 d U . .
H6 H 0.1949 0.3731 0.8285 0.081 Uiso 1 1 calc R . .
C7 C 0.2726(8) 0.4653(6) 0.7962(4) 0.0601(15) Uani 1 1 d U . .
H7 H 0.2135 0.4653 0.7669 0.072 Uiso 1 1 calc R . .
C8 C 0.3725(7) 0.5193(6) 0.8030(4) 0.0492(13) Uani 1 1 d U . .
C9 C 0.6634(8) 0.6082(6) 0.8844(4) 0.0563(16) Uani 1 1 d U . .
H9A H 0.7077 0.6534 0.8724 0.068 Uiso 1 1 calc R . .
H9B H 0.6560 0.6349 0.9241 0.068 Uiso 1 1 calc R . .
C10 C 0.8184(9) 0.5316(7) 0.9247(4) 0.067(2) Uani 1 1 d U . .
C11 C 0.9058(11) 0.6081(10) 0.9255(6) 0.107(4) Uani 1 1 d U . .
H11A H 0.9712 0.6079 0.9534 0.160 Uiso 1 1 calc R . .
H11B H 0.8757 0.6670 0.9356 0.160 Uiso 1 1 calc R . .
H11C H 0.9263 0.5980 0.8881 0.160 Uiso 1 1 calc R . .
C12 C 0.8649(11) 0.4408(8) 0.9151(6) 0.100(3) Uani 1 1 d U . .
H12A H 0.8069 0.3932 0.9135 0.151 Uiso 1 1 calc R . .
H12B H 0.9253 0.4428 0.9460 0.151 Uiso 1 1 calc R . .
H12C H 0.8926 0.4272 0.8794 0.151 Uiso 1 1 calc R . .
C13 C 0.7894(11) 0.5528(9) 0.9851(5) 0.098(3) Uani 1 1 d U . .
H13A H 0.7345 0.5052 0.9869 0.146 Uiso 1 1 calc R . .
H13B H 0.7593 0.6120 0.9938 0.146 Uiso 1 1 calc R . .
H13C H 0.8561 0.5547 1.0125 0.146 Uiso 1 1 calc R . .
C14 C 0.4885(7) 0.4144(5) 0.6818(3) 0.0453(13) Uani 1 1 d U . .
H14 H 0.4364 0.3651 0.6801 0.054 Uiso 1 1 calc R . .
C15 C 0.4786(7) 0.4670(5) 0.6427(3) 0.0453(14) Uani 1 1 d U . .
C16 C 0.5732(7) 0.5339(5) 0.6610(3) 0.0429(13) Uani 1 1 d U . .
C17 C 0.6167(7) 0.6087(5) 0.6426(4) 0.0510(14) Uani 1 1 d U . .
H17 H 0.5779 0.6236 0.6107 0.061 Uiso 1 1 calc R . .
C18 C 0.7147(8) 0.6587(6) 0.6713(4) 0.0559(15) Uani 1 1 d U . .
H18 H 0.7424 0.7073 0.6583 0.067 Uiso 1 1 calc R . .
C19 C 0.7757(8) 0.6398(6) 0.7199(4) 0.0609(18) Uani 1 1 d U . .
H19 H 0.8421 0.6763 0.7389 0.073 Uiso 1 1 calc R . .
C20 C 0.7379(7) 0.5676(6) 0.7394(4) 0.0531(14) Uani 1 1 d U . .
H20 H 0.7789 0.5538 0.7712 0.064 Uiso 1 1 calc R . .
C21 C 0.6375(7) 0.5158(5) 0.7109(4) 0.0456(13) Uani 1 1 d U . .
C22 C 0.3970(7) 0.4509(6) 0.5872(4) 0.0502(14) Uani 1 1 d U . .
H22A H 0.4380 0.4481 0.5557 0.060 Uiso 1 1 calc R . .
H22B H 0.3514 0.3922 0.5794 0.060 Uiso 1 1 calc R . .
C23 C 0.2547(8) 0.5273(6) 0.5359(4) 0.0544(17) Uani 1 1 d U . .
C24 C 0.1802(9) 0.6062(7) 0.5512(5) 0.076(3) Uani 1 1 d U . .
H24A H 0.1311 0.5918 0.5758 0.114 Uiso 1 1 calc R . .
H24B H 0.1362 0.6134 0.5167 0.114 Uiso 1 1 calc R . .
H24C H 0.2267 0.6631 0.5709 0.114 Uiso 1 1 calc R . .
C25 C 0.1794(10) 0.4363(7) 0.5060(5) 0.083(3) Uani 1 1 d U . .
H25A H 0.2256 0.3863 0.4966 0.124 Uiso 1 1 calc R . .
H25B H 0.1346 0.4426 0.4714 0.124 Uiso 1 1 calc R . .
H25C H 0.1311 0.4233 0.5313 0.124 Uiso 1 1 calc R . .
C26 C 0.3273(9) 0.5486(7) 0.4945(4) 0.071(2) Uani 1 1 d U . .
H26A H 0.3758 0.6048 0.5130 0.107 Uiso 1 1 calc R . .
H26B H 0.2800 0.5563 0.4610 0.107 Uiso 1 1 calc R . .
H26C H 0.3720 0.4981 0.4834 0.107 Uiso 1 1 calc R . .
C27 C 0.3311(7) 0.7945(6) 0.7147(4) 0.0502(14) Uani 1 1 d U . .
H27 H 0.3305 0.8586 0.7281 0.060 Uiso 1 1 calc R . .
C28 C 0.1527(8) 0.7796(6) 0.7414(4) 0.0587(15) Uani 1 1 d U . .
C29 C 0.1407(8) 0.7775(7) 0.7964(5) 0.0667(16) Uani 1 1 d U . .
C30 C 0.2217(9) 0.7315(8) 0.8327(5) 0.0731(19) Uani 1 1 d U . .
H30 H 0.2603 0.6886 0.8063 0.088 Uiso 1 1 calc R . .
C31 C 0.1656(11) 0.6754(9) 0.8660(6) 0.097(3) Uani 1 1 d U . .
H31A H 0.1389 0.7167 0.8971 0.146 Uiso 1 1 calc R . .
H31B H 0.2189 0.6387 0.8810 0.146 Uiso 1 1 calc R . .
H31C H 0.1034 0.6351 0.8409 0.146 Uiso 1 1 calc R . .
C32 C 0.3100(11) 0.8037(10) 0.8724(6) 0.102(3) Uani 1 1 d U . .
H32A H 0.3508 0.8336 0.8502 0.154 Uiso 1 1 calc R . .
H32B H 0.3609 0.7745 0.8949 0.154 Uiso 1 1 calc R . .
H32C H 0.2746 0.8492 0.8975 0.154 Uiso 1 1 calc R . .
C33 C 0.0521(9) 0.8200(7) 0.8196(5) 0.0747(19) Uani 1 1 d U . .
H33 H 0.0430 0.8199 0.8567 0.090 Uiso 1 1 calc R . .
C34 C -0.0213(9) 0.8615(7) 0.7881(5) 0.0747(19) Uani 1 1 d U . .
H34 H -0.0786 0.8910 0.8046 0.090 Uiso 1 1 calc R . .
C35 C -0.0128(8) 0.8610(7) 0.7352(5) 0.0728(19) Uani 1 1 d U . .
H35 H -0.0653 0.8886 0.7146 0.087 Uiso 1 1 calc R . .
C36 C 0.0746(8) 0.8191(6) 0.7087(5) 0.0640(17) Uani 1 1 d U . .
C37 C 0.0789(8) 0.8170(7) 0.6474(5) 0.0680(19) Uani 1 1 d U . .
H37 H 0.1425 0.7827 0.6366 0.082 Uiso 1 1 calc R . .
C38 C 0.0998(10) 0.9136(8) 0.6389(6) 0.091(3) Uani 1 1 d U . .
H38A H 0.0347 0.9465 0.6444 0.136 Uiso 1 1 calc R . .
H38B H 0.1140 0.9079 0.6006 0.136 Uiso 1 1 calc R . .
H38C H 0.1637 0.9471 0.6663 0.136 Uiso 1 1 calc R . .
C39 C -0.0289(10) 0.7645(8) 0.6054(5) 0.092(3) Uani 1 1 d U . .
H39A H -0.0557 0.7135 0.6186 0.138 Uiso 1 1 calc R . .
H39B H -0.0114 0.7413 0.5676 0.138 Uiso 1 1 calc R . .
H39C H -0.0860 0.8064 0.6041 0.138 Uiso 1 1 calc R . .
C40 C 0.5121(7) 0.8253(5) 0.6955(4) 0.0456(13) Uani 1 1 d U . .
C41 C 0.5364(7) 0.8365(5) 0.6415(4) 0.0500(14) Uani 1 1 d U . .
C42 C 0.6277(8) 0.9001(6) 0.6437(4) 0.0564(16) Uani 1 1 d U . .
H42 H 0.6444 0.9089 0.6094 0.068 Uiso 1 1 calc R . .
C43 C 0.6929(8) 0.9496(6) 0.6944(4) 0.0582(16) Uani 1 1 d U . .
H43 H 0.7525 0.9918 0.6946 0.070 Uiso 1 1 calc R . .
C44 C 0.6700(8) 0.9365(6) 0.7439(4) 0.0584(17) Uani 1 1 d U . .
H44 H 0.7156 0.9699 0.7782 0.070 Uiso 1 1 calc R . .
C45 C 0.5794(7) 0.8741(5) 0.7464(4) 0.0491(15) Uani 1 1 d U . .
C46 C 0.5625(7) 0.8655(6) 0.8046(4) 0.0525(16) Uani 1 1 d U . .
H46 H 0.5022 0.8155 0.7986 0.063 Uiso 1 1 calc R . .
C47 C 0.6667(8) 0.8397(7) 0.8384(4) 0.068(2) Uani 1 1 d U . .
H47A H 0.7246 0.8907 0.8490 0.102 Uiso 1 1 calc R . .
H47B H 0.6929 0.7859 0.8151 0.102 Uiso 1 1 calc R . .
H47C H 0.6484 0.8263 0.8725 0.102 Uiso 1 1 calc R . .
C48 C 0.5252(10) 0.9545(7) 0.8405(5) 0.077(3) Uani 1 1 d U . .
H48A H 0.5800 1.0058 0.8445 0.115 Uiso 1 1 calc R . .
H48B H 0.5184 0.9475 0.8779 0.115 Uiso 1 1 calc R . .
H48C H 0.4538 0.9661 0.8217 0.115 Uiso 1 1 calc R . .
C49 C 0.4633(8) 0.7866(6) 0.5850(4) 0.0560(16) Uani 1 1 d U . .
H49 H 0.4300 0.7280 0.5892 0.067 Uiso 1 1 calc R . .
C50 C 0.3683(9) 0.8421(7) 0.5700(5) 0.078(3) Uani 1 1 d U . .
H50A H 0.3228 0.8520 0.5996 0.117 Uiso 1 1 calc R . .
H50B H 0.3230 0.8086 0.5340 0.117 Uiso 1 1 calc R . .
H50C H 0.3986 0.9011 0.5671 0.117 Uiso 1 1 calc R . .
C51 C 0.5304(10) 0.7627(8) 0.5357(5) 0.080(3) Uani 1 1 d U . .
H51A H 0.5550 0.8187 0.5269 0.120 Uiso 1 1 calc R . .
H51B H 0.4836 0.7219 0.5023 0.120 Uiso 1 1 calc R . .
H51C H 0.5947 0.7324 0.5470 0.120 Uiso 1 1 calc R . .
C52 C 0.6430(7) 0.2282(6) 0.7960(4) 0.0470(13) Uani 1 1 d U . .
H52 H 0.6431 0.1639 0.7874 0.056 Uiso 1 1 calc R . .
C53 C 0.7985(7) 0.2305(5) 0.7496(4) 0.0471(14) Uani 1 1 d U . .
C54 C 0.8915(7) 0.1998(6) 0.7794(4) 0.0543(15) Uani 1 1 d U . .
C55 C 0.9700(8) 0.1570(7) 0.7481(4) 0.0649(18) Uani 1 1 d U . .
H55 H 1.0331 0.1379 0.7672 0.078 Uiso 1 1 calc R . .
C56 C 0.9561(8) 0.1425(7) 0.6899(4) 0.0656(17) Uani 1 1 d U . .
H56 H 1.0092 0.1132 0.6698 0.079 Uiso 1 1 calc R . .
C57 C 0.8643(8) 0.1709(6) 0.6610(4) 0.0624(17) Uani 1 1 d U . .
H57 H 0.8558 0.1606 0.6213 0.075 Uiso 1 1 calc R . .
C58 C 0.7839(7) 0.2150(6) 0.6901(4) 0.0500(14) Uani 1 1 d U . .
C59 C 0.6803(7) 0.2386(6) 0.6547(4) 0.0533(15) Uani 1 1 d U . .
H59 H 0.6329 0.2690 0.6816 0.064 Uiso 1 1 calc R . .
C60 C 0.6115(10) 0.1525(8) 0.6145(5) 0.082(3) Uani 1 1 d U . .
H60A H 0.6543 0.1228 0.5862 0.123 Uiso 1 1 calc R . .
H60B H 0.5435 0.1698 0.5957 0.123 Uiso 1 1 calc R . .
H60C H 0.5930 0.1103 0.6362 0.123 Uiso 1 1 calc R . .
C61 C 0.7101(9) 0.3066(7) 0.6211(4) 0.066(2) Uani 1 1 d U . .
H61A H 0.7575 0.3591 0.6466 0.098 Uiso 1 1 calc R . .
H61B H 0.6424 0.3273 0.6044 0.098 Uiso 1 1 calc R . .
H61C H 0.7490 0.2763 0.5912 0.098 Uiso 1 1 calc R . .
C62 C 0.9118(8) 0.2128(6) 0.8430(4) 0.0571(17) Uani 1 1 d U . .
H62 H 0.8553 0.2513 0.8589 0.068 Uiso 1 1 calc R . .
C63 C 1.0287(8) 0.2607(8) 0.8744(5) 0.081(3) Uani 1 1 d U . .
H63A H 1.0855 0.2220 0.8615 0.121 Uiso 1 1 calc R . .
H63B H 1.0331 0.2705 0.9151 0.121 Uiso 1 1 calc R . .
H63C H 1.0405 0.3195 0.8661 0.121 Uiso 1 1 calc R . .
C64 C 0.8962(10) 0.1181(7) 0.8568(5) 0.081(3) Uani 1 1 d U . .
H64A H 0.8222 0.0883 0.8393 0.122 Uiso 1 1 calc R . .
H64B H 0.9054 0.1279 0.8978 0.122 Uiso 1 1 calc R . .
H64C H 0.9514 0.0792 0.8421 0.122 Uiso 1 1 calc R . .
C65 C 0.4791(8) 0.2157(6) 0.8378(4) 0.0581(14) Uani 1 1 d U . .
C66 C 0.3916(8) 0.1668(6) 0.7942(4) 0.0604(16) Uani 1 1 d U . .
C67 C 0.3046(9) 0.1169(7) 0.8093(5) 0.0702(18) Uani 1 1 d U . .
H67 H 0.2457 0.0834 0.7811 0.084 Uiso 1 1 calc R . .
C68 C 0.3065(9) 0.1176(7) 0.8657(5) 0.0730(18) Uani 1 1 d U . .
H68 H 0.2488 0.0836 0.8750 0.088 Uiso 1 1 calc R . .
C69 C 0.3891(9) 0.1657(7) 0.9078(5) 0.0708(18) Uani 1 1 d U . .
H69 H 0.3864 0.1654 0.9456 0.085 Uiso 1 1 calc R . .
C70 C 0.4799(8) 0.2169(7) 0.8962(4) 0.0625(16) Uani 1 1 d U . .
C71 C 0.5758(9) 0.2697(7) 0.9417(5) 0.0703(19) Uani 1 1 d U . .
H71 H 0.6075 0.3194 0.9275 0.084 Uiso 1 1 calc R . .
C72 C 0.5401(12) 0.3152(9) 0.9979(5) 0.098(3) Uani 1 1 d U . .
H72A H 0.4882 0.3596 0.9921 0.147 Uiso 1 1 calc R . .
H72B H 0.6050 0.3464 1.0255 0.147 Uiso 1 1 calc R . .
H72C H 0.5044 0.2687 1.0119 0.147 Uiso 1 1 calc R . .
C73 C 0.6680(11) 0.2089(9) 0.9513(5) 0.096(3) Uani 1 1 d U . .
H73A H 0.6385 0.1570 0.9629 0.143 Uiso 1 1 calc R . .
H73B H 0.7276 0.2443 0.9809 0.143 Uiso 1 1 calc R . .
H73C H 0.6966 0.1866 0.9163 0.143 Uiso 1 1 calc R . .
C74 C 0.3863(8) 0.1650(7) 0.7321(4) 0.0633(18) Uani 1 1 d U . .
H74 H 0.4488 0.2081 0.7302 0.076 Uiso 1 1 calc R . .
C75 C 0.4016(10) 0.0693(8) 0.6946(5) 0.087(3) Uani 1 1 d U . .
H75A H 0.4733 0.0511 0.7082 0.130 Uiso 1 1 calc R . .
H75B H 0.3980 0.0718 0.6555 0.130 Uiso 1 1 calc R . .
H75C H 0.3429 0.0248 0.6965 0.130 Uiso 1 1 calc R . .
C76 C 0.2783(10) 0.1986(8) 0.7071(5) 0.088(3) Uani 1 1 d U . .
H76A H 0.2150 0.1583 0.7087 0.132 Uiso 1 1 calc R . .
H76B H 0.2798 0.1979 0.6678 0.132 Uiso 1 1 calc R . .
H76C H 0.2721 0.2608 0.7290 0.132 Uiso 1 1 calc R . .
C77 C 0.1467(11) 0.4219(10) 0.6459(10) 0.062(2) Uani 0.527(16) 1 d PDU A 1
H77A H 0.1816 0.3826 0.6682 0.075 Uiso 0.527(16) 1 calc PR A 1
H77B H 0.1785 0.4134 0.6110 0.075 Uiso 0.527(16) 1 calc PR A 1
C78 C 0.0235(11) 0.3976(12) 0.6316(9) 0.070(3) Uani 0.527(16) 1 d PDU A 1
H78A H 0.0004 0.3720 0.5904 0.083 Uiso 0.527(16) 1 calc PR A 1
H78B H 0.0016 0.3516 0.6506 0.083 Uiso 0.527(16) 1 calc PR A 1
C79 C -0.0258(14) 0.4767(10) 0.6499(9) 0.071(3) Uani 0.527(16) 1 d PDU A 1
H79A H -0.0811 0.4655 0.6728 0.085 Uiso 0.527(16) 1 calc PR A 1
H79B H -0.0646 0.4939 0.6168 0.085 Uiso 0.527(16) 1 calc PR A 1
C80 C 0.0574(10) 0.5536(10) 0.6843(10) 0.066(2) Uani 0.527(16) 1 d PDU A 1
H80A H 0.0505 0.6078 0.6696 0.079 Uiso 0.527(16) 1 calc PR A 1
H80B H 0.0474 0.5705 0.7242 0.079 Uiso 0.527(16) 1 calc PR A 1
C77' C 0.1518(12) 0.4188(10) 0.6583(12) 0.064(2) Uani 0.473(16) 1 d PDU A 2
H77C H 0.2068 0.3917 0.6809 0.077 Uiso 0.473(16) 1 calc PR A 2
H77D H 0.1613 0.3994 0.6184 0.077 Uiso 0.473(16) 1 calc PR A 2
C78' C 0.0365(14) 0.3891(11) 0.6641(12) 0.069(3) Uani 0.473(16) 1 d PDU A 2
H78C H -0.0065 0.3573 0.6265 0.082 Uiso 0.473(16) 1 calc PR A 2
H78D H 0.0395 0.3460 0.6878 0.082 Uiso 0.473(16) 1 calc PR A 2
C79' C -0.0148(17) 0.4644(10) 0.6885(11) 0.070(3) Uani 0.473(16) 1 d PDU A 2
H79C H -0.0346 0.4587 0.7245 0.084 Uiso 0.473(16) 1 calc PR A 2
H79D H -0.0831 0.4686 0.6630 0.084 Uiso 0.473(16) 1 calc PR A 2
C80' C 0.0629(12) 0.5476(11) 0.6988(10) 0.065(2) Uani 0.473(16) 1 d PDU A 2
H80C H 0.0301 0.5897 0.6779 0.079 Uiso 0.473(16) 1 calc PR A 2
H80D H 0.0786 0.5797 0.7395 0.079 Uiso 0.473(16) 1 calc PR A 2
Er1 Er 0.33990(3) 0.60464(2) 0.681322(13) 0.03290(9) Uani 1 1 d . A .
Er2 Er 0.62194(3) 0.41359(2) 0.812273(14) 0.03802(10) Uani 1 1 d . . .
N1 N 0.4039(5) 0.5787(4) 0.7715(3) 0.0383(13) Uani 1 1 d . . .
N2 N 0.7204(6) 0.5226(4) 0.8795(3) 0.0509(17) Uani 1 1 d . . .
N3 N 0.5820(5) 0.4418(4) 0.7229(3) 0.0419(14) Uani 1 1 d . . .
N4 N 0.3248(5) 0.5266(4) 0.5913(3) 0.0409(14) Uani 1 1 d . . .
N5 N 0.4176(5) 0.7595(4) 0.6929(2) 0.0338(12) Uani 1 1 d . . .
N6 N 0.2454(5) 0.7381(4) 0.7173(2) 0.0359(13) Uani 1 1 d . . .
N7 N 0.7165(5) 0.2766(4) 0.7798(2) 0.0342(12) Uani 1 1 d . . .
N8 N 0.5670(5) 0.2696(4) 0.8247(3) 0.0401(14) Uani 1 1 d . . .
O1 O 0.1660(4) 0.5189(4) 0.6791(3) 0.0529(14) Uani 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.370(10) . ?
C1 C2 1.404(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(12) . ?
C2 C9 1.493(12) . ?
C2 Er2 2.733(8) . ?
C3 C4 1.423(11) . ?
C3 C8 1.439(12) . ?
C3 Er2 2.712(7) . ?
C4 C5 1.341(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.395(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(12) . ?
C7 H7 0.9300 . ?
C8 N1 1.387(9) . ?
C9 N2 1.473(10) . ?
C9 Er2 2.958(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.464(11) . ?
C10 C12 1.475(14) . ?
C10 C11 1.508(16) . ?
C10 C13 1.525(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N3 1.357(10) . ?
C14 C15 1.380(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(11) . ?
C15 C22 1.504(11) . ?
C15 Er1 2.794(7) . ?
C16 C17 1.413(10) . ?
C16 C21 1.436(11) . ?
C17 C18 1.352(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(12) . ?
C20 H20 0.9300 . ?
C21 N3 1.381(9) . ?
C22 N4 1.460(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N4 1.483(10) . ?
C23 C26 1.517(13) . ?
C23 C24 1.529(13) . ?
C23 C25 1.536(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N6 1.320(10) . ?
C27 N5 1.320(9) . ?
C27 Er1 2.758(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(13) . ?
C28 C36 1.396(13) . ?
C28 N6 1.441(10) . ?
C29 C33 1.396(13) . ?
C29 C30 1.529(14) . ?
C30 C31 1.510(15) . ?
C30 C32 1.503(16) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.364(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.311(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.415(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.499(14) . ?
C37 C38 1.523(14) . ?
C37 C39 1.558(14) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C45 1.377(12) . ?
C40 C41 1.443(11) . ?
C40 N5 1.448(9) . ?
C41 C42 1.401(11) . ?
C41 C49 1.504(12) . ?
C42 C43 1.367(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.339(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.418(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.503(12) . ?
C46 C47 1.521(12) . ?
C46 C48 1.527(12) . ?
C46 H46 0.9800 . ?
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 1.508(13) . ?
C49 C51 1.534(13) . ?
C49 H49 0.9800 . ?
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 N7 1.285(9) . ?
C52 N8 1.327(9) . ?
C52 Er2 2.729(8) . ?
C52 H52 0.9300 . ?
C53 C58 1.391(12) . ?
C53 C54 1.409(11) . ?
C53 N7 1.429(9) . ?
C54 C55 1.392(12) . ?
C54 C62 1.492(12) . ?
C55 C56 1.363(13) . ?
C55 H55 0.9300 . ?
C56 C57 1.371(13) . ?
C56 H56 0.9300 . ?
C57 C58 1.391(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.521(12) . ?
C59 C60 1.513(13) . ?
C59 C61 1.520(11) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.540(13) . ?
C62 C64 1.546(13) . ?
C62 H62 0.9800 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.397(13) . ?
C65 C70 1.422(13) . ?
C65 N8 1.423(10) . ?
C66 C67 1.405(12) . ?
C66 C74 1.501(13) . ?
C67 C68 1.372(14) . ?
C67 H67 0.9300 . ?
C68 C69 1.339(15) . ?
C68 H68 0.9300 . ?
C69 C70 1.409(13) . ?
C69 H69 0.9300 . ?
C70 C71 1.500(14) . ?
C71 C72 1.506(14) . ?
C71 C73 1.505(15) . ?
C71 H71 0.9800 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C76 1.521(14) . ?
C74 C75 1.526(14) . ?
C74 H74 0.9800 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 O1 1.454(13) . ?
C77 C78 1.478(17) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.357(18) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.468(18) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 O1 1.450(13) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C77' O1 1.442(14) . ?
C77' C78' 1.478(18) . ?
C77' H77C 0.9700 . ?
C77' H77D 0.9700 . ?
C78' C79' 1.363(19) . ?
C78' H78C 0.9700 . ?
C78' H78D 0.9700 . ?
C79' C80' 1.459(18) . ?
C79' H79C 0.9700 . ?
C79' H79D 0.9700 . ?
C80' O1 1.452(13) . ?
C80' H80C 0.9700 . ?
C80' H80D 0.9700 . ?
Er1 N4 2.182(6) . ?
Er1 N1 2.356(6) . ?
Er1 N5 2.380(5) . ?
Er1 O1 2.387(5) . ?
Er1 N6 2.392(6) . ?
Er2 N2 2.139(7) . ?
Er2 N3 2.312(6) . ?
Er2 N8 2.325(6) . ?
Er2 N7 2.416(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
N1 C1 C2 114.2(7) . . ?
N1 C1 H1 122.9 . . ?
C2 C1 H1 122.9 . . ?
C3 C2 C1 104.2(8) . . ?
C3 C2 C9 127.6(8) . . ?
C1 C2 C9 127.9(8) . . ?
C3 C2 Er2 74.3(4) . . ?
C1 C2 Er2 109.4(5) . . ?
C9 C2 Er2 83.3(5) . . ?
C2 C3 C4 134.2(9) . . ?
C2 C3 C8 107.6(7) . . ?
C4 C3 C8 118.2(8) . . ?
C2 C3 Er2 75.9(4) . . ?
C4 C3 Er2 88.6(5) . . ?
C8 C3 Er2 110.4(5) . . ?
C5 C4 C3 119.4(9) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 122.1(9) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 120.6(9) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 119.2(10) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 N1 129.9(8) . . ?
C7 C8 C3 120.4(7) . . ?
N1 C8 C3 109.6(7) . . ?
N2 C9 C2 109.4(7) . . ?
N2 C9 Er2 43.3(4) . . ?
C2 C9 Er2 66.6(4) . . ?
N2 C9 H9A 109.8 . . ?
C2 C9 H9A 109.8 . . ?
Er2 C9 H9A 119.3 . . ?
N2 C9 H9B 109.8 . . ?
C2 C9 H9B 109.8 . . ?
Er2 C9 H9B 130.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C12 107.5(8) . . ?
N2 C10 C11 112.2(9) . . ?
C12 C10 C11 111.2(10) . . ?
N2 C10 C13 113.4(9) . . ?
C12 C10 C13 106.0(10) . . ?
C11 C10 C13 106.4(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 113.2(7) . . ?
N3 C14 H14 123.4 . . ?
C15 C14 H14 123.4 . . ?
C14 C15 C16 105.2(7) . . ?
C14 C15 C22 129.1(8) . . ?
C16 C15 C22 125.1(7) . . ?
C14 C15 Er1 106.4(5) . . ?
C16 C15 Er1 90.1(4) . . ?
C22 C15 Er1 82.7(4) . . ?
C15 C16 C17 136.6(8) . . ?
C15 C16 C21 106.8(7) . . ?
C17 C16 C21 116.6(8) . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 122.1(8) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 120.3(9) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 118.6(9) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
N3 C21 C20 129.2(8) . . ?
N3 C21 C16 108.5(7) . . ?
C20 C21 C16 122.3(7) . . ?
N4 C22 C15 109.6(6) . . ?
N4 C22 H22A 109.8 . . ?
C15 C22 H22A 109.8 . . ?
N4 C22 H22B 109.8 . . ?
C15 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
N4 C23 C26 111.0(7) . . ?
N4 C23 C24 105.2(7) . . ?
C26 C23 C24 108.9(8) . . ?
N4 C23 C25 114.0(7) . . ?
C26 C23 C25 108.6(8) . . ?
C24 C23 C25 109.0(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 N5 119.6(7) . . ?
N6 C27 Er1 60.1(4) . . ?
N5 C27 Er1 59.6(4) . . ?
N6 C27 H27 120.2 . . ?
N5 C27 H27 120.2 . . ?
Er1 C27 H27 176.5 . . ?
C29 C28 C36 120.6(9) . . ?
C29 C28 N6 119.2(8) . . ?
C36 C28 N6 120.2(9) . . ?
C28 C29 C33 118.4(10) . . ?
C28 C29 C30 122.3(8) . . ?
C33 C29 C30 119.3(10) . . ?
C31 C30 C32 110.7(10) . . ?
C31 C30 C29 114.5(9) . . ?
C32 C30 C29 109.8(10) . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
C29 C30 H30 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 120.5(11) . . ?
C34 C33 H33 119.8 . . ?
C29 C33 H33 119.8 . . ?
C35 C34 C33 121.4(10) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 121.3(10) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C28 C36 C35 117.6(10) . . ?
C28 C36 C37 122.7(8) . . ?
C35 C36 C37 119.6(9) . . ?
C36 C37 C38 113.0(9) . . ?
C36 C37 C39 112.4(9) . . ?
C38 C37 C39 109.6(9) . . ?
C36 C37 H37 107.2 . . ?
C38 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 120.0(7) . . ?
C45 C40 N5 123.0(7) . . ?
C41 C40 N5 117.0(7) . . ?
C42 C41 C40 117.4(8) . . ?
C42 C41 C49 120.7(8) . . ?
C40 C41 C49 121.8(7) . . ?
C43 C42 C41 122.2(9) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C44 C43 C42 119.2(9) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 123.0(9) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C40 C45 C44 118.2(8) . . ?
C40 C45 C46 123.9(7) . . ?
C44 C45 C46 117.9(8) . . ?
C45 C46 C47 112.8(8) . . ?
C45 C46 C48 111.7(7) . . ?
C47 C46 C48 109.3(8) . . ?
C45 C46 H46 107.6 . . ?
C47 C46 H46 107.6 . . ?
C48 C46 H46 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 C50 111.3(8) . . ?
C41 C49 C51 112.4(8) . . ?
C50 C49 C51 110.1(8) . . ?
C41 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C51 C49 H49 107.6 . . ?
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 . . ?
N7 C52 N8 120.3(7) . . ?
N7 C52 Er2 62.3(4) . . ?
N8 C52 Er2 58.3(4) . . ?
N7 C52 H52 119.9 . . ?
N8 C52 H52 119.9 . . ?
Er2 C52 H52 173.8 . . ?
C58 C53 C54 120.6(7) . . ?
C58 C53 N7 119.0(7) . . ?
C54 C53 N7 120.4(7) . . ?
C55 C54 C53 118.1(9) . . ?
C55 C54 C62 118.3(8) . . ?
C53 C54 C62 123.6(8) . . ?
C56 C55 C54 121.3(9) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 120.4(9) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C56 C57 C58 120.8(9) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C53 C58 C57 118.8(8) . . ?
C53 C58 C59 123.3(7) . . ?
C57 C58 C59 117.8(8) . . ?
C60 C59 C58 112.1(8) . . ?
C60 C59 C61 110.3(8) . . ?
C58 C59 C61 112.2(7) . . ?
C60 C59 H59 107.3 . . ?
C58 C59 H59 107.3 . . ?
C61 C59 H59 107.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 C63 114.7(8) . . ?
C54 C62 C64 110.4(8) . . ?
C63 C62 C64 108.1(8) . . ?
C54 C62 H62 107.8 . . ?
C63 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 121.4(8) . . ?
C66 C65 N8 120.2(8) . . ?
C70 C65 N8 118.3(9) . . ?
C65 C66 C67 118.3(9) . . ?
C65 C66 C74 123.1(8) . . ?
C67 C66 C74 118.6(10) . . ?
C68 C67 C66 120.1(11) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 121.9(10) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C68 C69 C70 121.6(10) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C65 116.7(10) . . ?
C69 C70 C71 123.5(9) . . ?
C65 C70 C71 119.8(8) . . ?
C70 C71 C72 113.2(9) . . ?
C70 C71 C73 111.4(9) . . ?
C72 C71 C73 110.2(10) . . ?
C70 C71 H71 107.2 . . ?
C72 C71 H71 107.2 . . ?
C73 C71 H71 107.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 C76 112.6(8) . . ?
C66 C74 C75 112.6(8) . . ?
C76 C74 C75 109.7(9) . . ?
C66 C74 H74 107.2 . . ?
C76 C74 H74 107.2 . . ?
C75 C74 H74 107.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O1 C77 C78 107.0(11) . . ?
O1 C77 H77A 110.3 . . ?
C78 C77 H77A 110.3 . . ?
O1 C77 H77B 110.3 . . ?
C78 C77 H77B 110.3 . . ?
H77A C77 H77B 108.6 . . ?
C79 C78 C77 107.6(14) . . ?
C79 C78 H78A 110.2 . . ?
C77 C78 H78A 110.2 . . ?
C79 C78 H78B 110.2 . . ?
C77 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
C78 C79 C80 111.4(14) . . ?
C78 C79 H79A 109.3 . . ?
C80 C79 H79A 109.3 . . ?
C78 C79 H79B 109.3 . . ?
C80 C79 H79B 109.3 . . ?
H79A C79 H79B 108.0 . . ?
O1 C80 C79 105.3(11) . . ?
O1 C80 H80A 110.7 . . ?
C79 C80 H80A 110.7 . . ?
O1 C80 H80B 110.7 . . ?
C79 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
O1 C77' C78' 106.4(12) . . ?
O1 C77' H77C 110.4 . . ?
C78' C77' H77C 110.4 . . ?
O1 C77' H77D 110.4 . . ?
C78' C77' H77D 110.4 . . ?
H77C C77' H77D 108.6 . . ?
C79' C78' C77' 110.0(14) . . ?
C79' C78' H78C 109.7 . . ?
C77' C78' H78C 109.7 . . ?
C79' C78' H78D 109.7 . . ?
C77' C78' H78D 109.7 . . ?
H78C C78' H78D 108.2 . . ?
C78' C79' C80' 108.4(14) . . ?
C78' C79' H79C 110.0 . . ?
C80' C79' H79C 110.0 . . ?
C78' C79' H79D 110.0 . . ?
C80' C79' H79D 110.0 . . ?
H79C C79' H79D 108.4 . . ?
O1 C80' C79' 108.0(12) . . ?
O1 C80' H80C 110.1 . . ?
C79' C80' H80C 110.1 . . ?
O1 C80' H80D 110.1 . . ?
C79' C80' H80D 110.1 . . ?
H80C C80' H80D 108.4 . . ?
N4 Er1 N1 136.4(2) . . ?
N4 Er1 N5 109.0(2) . . ?
N1 Er1 N5 103.0(2) . . ?
N4 Er1 O1 85.7(2) . . ?
N1 Er1 O1 87.9(2) . . ?
N5 Er1 O1 140.72(19) . . ?
N4 Er1 N6 126.1(2) . . ?
N1 Er1 N6 96.0(2) . . ?
N5 Er1 N6 57.12(19) . . ?
O1 Er1 N6 84.54(19) . . ?
N4 Er1 C27 122.4(2) . . ?
N1 Er1 C27 99.7(2) . . ?
N5 Er1 C27 28.6(2) . . ?
O1 Er1 C27 112.9(2) . . ?
N6 Er1 C27 28.6(2) . . ?
N4 Er1 C15 56.6(2) . . ?
N1 Er1 C15 83.4(2) . . ?
N5 Er1 C15 114.8(2) . . ?
O1 Er1 C15 103.8(2) . . ?
N6 Er1 C15 171.6(2) . . ?
C27 Er1 C15 143.2(2) . . ?
N2 Er2 N3 116.4(2) . . ?
N2 Er2 N8 122.9(2) . . ?
N3 Er2 N8 120.6(2) . . ?
N2 Er2 N7 115.1(2) . . ?
N3 Er2 N7 95.2(2) . . ?
N8 Er2 N7 57.04(19) . . ?
N2 Er2 C3 78.3(3) . . ?
N3 Er2 C3 90.6(2) . . ?
N8 Er2 C3 104.2(2) . . ?
N7 Er2 C3 160.6(2) . . ?
N2 Er2 C52 125.2(2) . . ?
N3 Er2 C52 108.1(2) . . ?
N8 Er2 C52 29.1(2) . . ?
N7 Er2 C52 28.1(2) . . ?
C3 Er2 C52 132.8(2) . . ?
N2 Er2 C2 58.1(3) . . ?
N3 Er2 C2 82.3(2) . . ?
N8 Er2 C2 132.7(2) . . ?
N7 Er2 C2 169.7(2) . . ?
C3 Er2 C2 29.8(2) . . ?
C52 Er2 C2 161.7(2) . . ?
N2 Er2 C9 28.2(2) . . ?
N3 Er2 C9 98.9(2) . . ?
N8 Er2 C9 136.5(2) . . ?
N7 Er2 C9 142.1(2) . . ?
C3 Er2 C9 54.3(3) . . ?
C52 Er2 C9 151.4(2) . . ?
C2 Er2 C9 30.1(2) . . ?
C1 N1 C8 104.4(6) . . ?
C1 N1 Er1 117.3(5) . . ?
C8 N1 Er1 137.0(5) . . ?
C10 N2 C9 113.6(7) . . ?
C10 N2 Er2 137.4(5) . . ?
C9 N2 Er2 108.5(5) . . ?
C14 N3 C21 106.3(6) . . ?
C14 N3 Er2 129.7(5) . . ?
C21 N3 Er2 121.2(5) . . ?
C22 N4 C23 114.3(6) . . ?
C22 N4 Er1 109.3(5) . . ?
C23 N4 Er1 136.2(5) . . ?
C27 N5 C40 116.4(6) . . ?
C27 N5 Er1 91.8(5) . . ?
C40 N5 Er1 150.6(4) . . ?
C27 N6 C28 117.6(7) . . ?
C27 N6 Er1 91.3(4) . . ?
C28 N6 Er1 150.9(5) . . ?
C52 N7 C53 119.2(6) . . ?
C52 N7 Er2 89.6(4) . . ?
C53 N7 Er2 150.6(5) . . ?
C52 N8 C65 120.3(7) . . ?
C52 N8 Er2 92.6(5) . . ?
C65 N8 Er2 144.8(5) . . ?
C77' O1 C80 109.7(8) . . ?
C77' O1 C80' 107.2(9) . . ?
C80 O1 C80' 15.2(17) . . ?
C77' O1 C77 12.5(19) . . ?
C80 O1 C77 108.1(8) . . ?
C80' O1 C77 109.0(8) . . ?
C77' O1 Er1 120.8(6) . . ?
C80 O1 Er1 128.0(6) . . ?
C80' O1 Er1 131.9(6) . . ?
C77 O1 Er1 118.5(6) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 0.000 0.000 432 63 ' '
2 -0.001 0.000 0.500 446 70 ' '
3 0.014 0.453 0.822 50 5 ' '
4 -0.015 0.547 0.178 51 6 ' '
5 0.176 0.621 0.974 7 1 ' '
6 0.823 0.379 0.025 7 0 ' '
_platon_squeeze_details          
; 
;


_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.373
_refine_diff_density_min         -2.620
_refine_diff_density_rms         0.145
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_120621a_0m
_database_code_depnum_ccdc_archive 'CCDC 1487524'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H110 N8 O Y2'
_chemical_formula_weight         1377.58

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0907(5)
_cell_length_b                   14.9826(7)
_cell_length_c                   24.4211(11)
_cell_angle_alpha                104.563(2)
_cell_angle_beta                 98.834(2)
_cell_angle_gamma                93.354(2)
_cell_volume                     4209.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.83

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7367
_exptl_absorpt_correction_T_max  0.7554
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60301
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_sigmaI/netI    0.1456
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14346
_reflns_number_gt                7792
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14346
_refine_ls_number_parameters     879
_refine_ls_number_restraints     2069
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0876
_refine_ls_wR_factor_ref         0.2372
_refine_ls_wR_factor_gt          0.2099
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5102(6) 0.6159(5) 0.7986(3) 0.0462(13) Uani 1 1 d U . .
H1 H 0.5521 0.6581 0.7858 0.055 Uiso 1 1 calc R . .
C2 C 0.5505(6) 0.5866(5) 0.8466(3) 0.0523(14) Uani 1 1 d U . .
C3 C 0.4610(6) 0.5224(5) 0.8502(3) 0.0524(15) Uani 1 1 d U . .
C4 C 0.4469(7) 0.4643(5) 0.8879(4) 0.0596(15) Uani 1 1 d U . .
H4 H 0.4774 0.4930 0.9286 0.072 Uiso 1 1 calc R . .
C5 C 0.3471(7) 0.4108(6) 0.8779(4) 0.0652(16) Uani 1 1 d U . .
H5 H 0.3358 0.3735 0.9022 0.078 Uiso 1 1 calc R . .
C6 C 0.2626(7) 0.4102(6) 0.8332(4) 0.0691(18) Uani 1 1 d U . .
H6 H 0.1962 0.3721 0.8282 0.083 Uiso 1 1 calc R . .
C7 C 0.2720(7) 0.4635(6) 0.7956(4) 0.0632(15) Uani 1 1 d U . .
H7 H 0.2133 0.4623 0.7659 0.076 Uiso 1 1 calc R . .
C8 C 0.3726(6) 0.5194(5) 0.8033(3) 0.0546(14) Uani 1 1 d U . .
C9 C 0.6644(6) 0.6077(5) 0.8847(3) 0.0599(16) Uani 1 1 d U . .
H9A H 0.7097 0.6531 0.8733 0.072 Uiso 1 1 calc R . .
H9B H 0.6555 0.6340 0.9242 0.072 Uiso 1 1 calc R . .
C10 C 0.8192(7) 0.5319(6) 0.9254(4) 0.069(2) Uani 1 1 d U . .
C11 C 0.9065(9) 0.6070(8) 0.9242(5) 0.115(3) Uani 1 1 d U . .
H11A H 0.9124 0.6043 0.8851 0.173 Uiso 1 1 calc R . .
H11B H 0.9779 0.5982 0.9444 0.173 Uiso 1 1 calc R . .
H11C H 0.8847 0.6664 0.9423 0.173 Uiso 1 1 calc R . .
C12 C 0.7907(9) 0.5525(8) 0.9858(4) 0.105(3) Uani 1 1 d U . .
H12A H 0.7605 0.6113 0.9946 0.158 Uiso 1 1 calc R . .
H12B H 0.8576 0.5544 1.0131 0.158 Uiso 1 1 calc R . .
H12C H 0.7360 0.5047 0.9878 0.158 Uiso 1 1 calc R . .
C13 C 0.8660(9) 0.4400(7) 0.9133(5) 0.113(3) Uani 1 1 d U . .
H13A H 0.8163 0.3949 0.9217 0.169 Uiso 1 1 calc R . .
H13B H 0.9386 0.4453 0.9368 0.169 Uiso 1 1 calc R . .
H13C H 0.8730 0.4208 0.8735 0.169 Uiso 1 1 calc R . .
C14 C 0.4869(6) 0.4139(5) 0.6810(3) 0.0493(14) Uani 1 1 d U . .
H14 H 0.4337 0.3655 0.6796 0.059 Uiso 1 1 calc R . .
C15 C 0.4785(6) 0.4650(5) 0.6421(3) 0.0471(14) Uani 1 1 d U . .
C16 C 0.5752(6) 0.5347(5) 0.6613(3) 0.0463(14) Uani 1 1 d U . .
C17 C 0.6165(6) 0.6078(5) 0.6420(3) 0.0535(14) Uani 1 1 d U . .
H17 H 0.5781 0.6211 0.6095 0.064 Uiso 1 1 calc R . .
C18 C 0.7138(6) 0.6594(6) 0.6714(4) 0.0610(16) Uani 1 1 d U . .
H18 H 0.7410 0.7095 0.6595 0.073 Uiso 1 1 calc R . .
C19 C 0.7729(7) 0.6378(6) 0.7192(4) 0.0613(18) Uani 1 1 d U . .
H19 H 0.8397 0.6736 0.7381 0.074 Uiso 1 1 calc R . .
C20 C 0.7371(6) 0.5666(5) 0.7394(3) 0.0551(15) Uani 1 1 d U . .
H20 H 0.7785 0.5535 0.7713 0.066 Uiso 1 1 calc R . .
C21 C 0.6359(6) 0.5135(5) 0.7107(3) 0.0478(13) Uani 1 1 d U . .
C22 C 0.3945(6) 0.4508(5) 0.5862(3) 0.0540(15) Uani 1 1 d U . .
H22A H 0.4348 0.4490 0.5546 0.065 Uiso 1 1 calc R . .
H22B H 0.3489 0.3920 0.5782 0.065 Uiso 1 1 calc R . .
C23 C 0.2556(7) 0.5284(5) 0.5360(3) 0.0591(18) Uani 1 1 d U . .
C24 C 0.1790(7) 0.6046(7) 0.5498(4) 0.082(3) Uani 1 1 d U . .
H24A H 0.1299 0.5896 0.5744 0.123 Uiso 1 1 calc R . .
H24B H 0.1348 0.6102 0.5149 0.123 Uiso 1 1 calc R . .
H24C H 0.2236 0.6622 0.5690 0.123 Uiso 1 1 calc R . .
C25 C 0.1796(8) 0.4351(6) 0.5056(4) 0.089(3) Uani 1 1 d U . .
H25A H 0.2261 0.3851 0.4988 0.133 Uiso 1 1 calc R . .
H25B H 0.1383 0.4395 0.4697 0.133 Uiso 1 1 calc R . .
H25C H 0.1279 0.4238 0.5299 0.133 Uiso 1 1 calc R . .
C26 C 0.3294(7) 0.5495(6) 0.4937(3) 0.075(2) Uani 1 1 d U . .
H26A H 0.3600 0.6133 0.5065 0.112 Uiso 1 1 calc R . .
H26B H 0.2844 0.5379 0.4562 0.112 Uiso 1 1 calc R . .
H26C H 0.3896 0.5104 0.4921 0.112 Uiso 1 1 calc R . .
C27 C 0.3315(6) 0.7939(5) 0.7148(3) 0.0501(14) Uani 1 1 d U . .
H27 H 0.3310 0.8576 0.7287 0.060 Uiso 1 1 calc R . .
C28 C 0.1518(6) 0.7793(6) 0.7405(4) 0.0611(15) Uani 1 1 d U . .
C29 C 0.1412(7) 0.7772(6) 0.7960(4) 0.0674(16) Uani 1 1 d U . .
C30 C 0.0501(7) 0.8192(6) 0.8197(4) 0.0771(19) Uani 1 1 d U . .
H30 H 0.0400 0.8179 0.8565 0.093 Uiso 1 1 calc R . .
C31 C -0.0218(7) 0.8609(6) 0.7880(4) 0.0775(19) Uani 1 1 d U . .
H31 H -0.0790 0.8908 0.8041 0.093 Uiso 1 1 calc R . .
C32 C -0.0116(7) 0.8595(6) 0.7338(4) 0.0752(19) Uani 1 1 d U . .
H32 H -0.0644 0.8858 0.7125 0.090 Uiso 1 1 calc R . .
C33 C 0.0757(6) 0.8200(6) 0.7086(4) 0.0634(17) Uani 1 1 d U . .
C34 C 0.0795(7) 0.8155(6) 0.6462(4) 0.0697(19) Uani 1 1 d U . .
H34 H 0.1436 0.7818 0.6360 0.084 Uiso 1 1 calc R . .
C35 C -0.0251(8) 0.7641(7) 0.6043(5) 0.102(3) Uani 1 1 d U . .
H35A H -0.0400 0.7042 0.6106 0.154 Uiso 1 1 calc R . .
H35B H -0.0126 0.7569 0.5656 0.154 Uiso 1 1 calc R . .
H35C H -0.0883 0.7990 0.6104 0.154 Uiso 1 1 calc R . .
C36 C 0.1022(8) 0.9130(7) 0.6397(5) 0.101(3) Uani 1 1 d U . .
H36A H 0.0373 0.9458 0.6452 0.151 Uiso 1 1 calc R . .
H36B H 0.1181 0.9094 0.6019 0.151 Uiso 1 1 calc R . .
H36C H 0.1657 0.9451 0.6679 0.151 Uiso 1 1 calc R . .
C37 C 0.2221(7) 0.7326(7) 0.8328(4) 0.0774(19) Uani 1 1 d U . .
H37 H 0.2620 0.6904 0.8069 0.093 Uiso 1 1 calc R . .
C38 C 0.3100(9) 0.8065(8) 0.8739(5) 0.111(3) Uani 1 1 d U . .
H38A H 0.3377 0.8475 0.8534 0.166 Uiso 1 1 calc R . .
H38B H 0.3712 0.7771 0.8894 0.166 Uiso 1 1 calc R . .
H38C H 0.2763 0.8412 0.9046 0.166 Uiso 1 1 calc R . .
C39 C 0.1651(9) 0.6752(8) 0.8668(5) 0.108(3) Uani 1 1 d U . .
H39A H 0.1368 0.7161 0.8974 0.162 Uiso 1 1 calc R . .
H39B H 0.2189 0.6398 0.8827 0.162 Uiso 1 1 calc R . .
H39C H 0.1039 0.6340 0.8417 0.162 Uiso 1 1 calc R . .
C40 C 0.5129(6) 0.8257(5) 0.6943(3) 0.0472(13) Uani 1 1 d U . .
C41 C 0.5793(6) 0.8754(5) 0.7465(3) 0.0508(15) Uani 1 1 d U . .
C42 C 0.6722(6) 0.9375(5) 0.7441(4) 0.0604(17) Uani 1 1 d U . .
H42 H 0.7187 0.9707 0.7779 0.072 Uiso 1 1 calc R . .
C43 C 0.6932(7) 0.9485(5) 0.6931(4) 0.0613(16) Uani 1 1 d U . .
H43 H 0.7536 0.9893 0.6925 0.074 Uiso 1 1 calc R . .
C44 C 0.6278(6) 0.9010(5) 0.6436(4) 0.0600(16) Uani 1 1 d U . .
H44 H 0.6437 0.9104 0.6093 0.072 Uiso 1 1 calc R . .
C45 C 0.5375(6) 0.8385(5) 0.6419(3) 0.0514(14) Uani 1 1 d U . .
C46 C 0.4647(6) 0.7857(5) 0.5845(3) 0.0575(16) Uani 1 1 d U . .
H46 H 0.4310 0.7273 0.5888 0.069 Uiso 1 1 calc R . .
C47 C 0.5316(8) 0.7635(7) 0.5346(4) 0.084(3) Uani 1 1 d U . .
H47A H 0.5420 0.8175 0.5208 0.127 Uiso 1 1 calc R . .
H47B H 0.4909 0.7137 0.5040 0.127 Uiso 1 1 calc R . .
H47C H 0.6037 0.7457 0.5480 0.127 Uiso 1 1 calc R . .
C48 C 0.3701(8) 0.8437(6) 0.5696(4) 0.083(3) Uani 1 1 d U . .
H48A H 0.3305 0.8605 0.6013 0.125 Uiso 1 1 calc R . .
H48B H 0.3189 0.8082 0.5362 0.125 Uiso 1 1 calc R . .
H48C H 0.4016 0.8988 0.5621 0.125 Uiso 1 1 calc R . .
C49 C 0.5628(6) 0.8665(5) 0.8046(3) 0.0544(16) Uani 1 1 d U . .
H49 H 0.5018 0.8174 0.7991 0.065 Uiso 1 1 calc R . .
C50 C 0.5281(8) 0.9556(6) 0.8398(4) 0.077(2) Uani 1 1 d U . .
H50A H 0.5891 1.0038 0.8485 0.115 Uiso 1 1 calc R . .
H50B H 0.5096 0.9462 0.8750 0.115 Uiso 1 1 calc R . .
H50C H 0.4636 0.9733 0.8184 0.115 Uiso 1 1 calc R . .
C51 C 0.6680(7) 0.8407(6) 0.8390(4) 0.073(2) Uani 1 1 d U . .
H51A H 0.6988 0.7913 0.8146 0.110 Uiso 1 1 calc R . .
H51B H 0.6478 0.8210 0.8709 0.110 Uiso 1 1 calc R . .
H51C H 0.7229 0.8938 0.8528 0.110 Uiso 1 1 calc R . .
C52 C 0.6421(6) 0.2258(5) 0.7958(3) 0.0505(14) Uani 1 1 d U . .
H52 H 0.6414 0.1616 0.7869 0.061 Uiso 1 1 calc R . .
C53 C 0.7972(6) 0.2281(5) 0.7495(3) 0.0483(14) Uani 1 1 d U . .
C54 C 0.7816(6) 0.2127(5) 0.6893(3) 0.0529(15) Uani 1 1 d U . .
C55 C 0.8637(6) 0.1707(6) 0.6613(4) 0.0625(17) Uani 1 1 d U . .
H55 H 0.8558 0.1618 0.6218 0.075 Uiso 1 1 calc R . .
C56 C 0.9564(7) 0.1415(6) 0.6894(4) 0.0674(17) Uani 1 1 d U . .
H56 H 1.0095 0.1126 0.6693 0.081 Uiso 1 1 calc R . .
C57 C 0.9685(7) 0.1557(6) 0.7473(4) 0.0664(17) Uani 1 1 d U . .
H57 H 1.0307 0.1356 0.7664 0.080 Uiso 1 1 calc R . .
C58 C 0.8906(6) 0.1995(5) 0.7791(3) 0.0565(16) Uani 1 1 d U . .
C59 C 0.9110(6) 0.2104(6) 0.8439(3) 0.0585(17) Uani 1 1 d U . .
H59 H 0.8541 0.2482 0.8597 0.070 Uiso 1 1 calc R . .
C60 C 0.8939(8) 0.1162(6) 0.8574(4) 0.083(3) Uani 1 1 d U . .
H60A H 0.8193 0.0877 0.8403 0.125 Uiso 1 1 calc R . .
H60B H 0.9040 0.1253 0.8983 0.125 Uiso 1 1 calc R . .
H60C H 0.9479 0.0769 0.8421 0.125 Uiso 1 1 calc R . .
C61 C 1.0278(7) 0.2624(6) 0.8741(4) 0.087(3) Uani 1 1 d U . .
H61A H 1.0855 0.2227 0.8648 0.131 Uiso 1 1 calc R . .
H61B H 1.0307 0.2796 0.9149 0.131 Uiso 1 1 calc R . .
H61C H 1.0396 0.3172 0.8612 0.131 Uiso 1 1 calc R . .
C62 C 0.6804(6) 0.2385(5) 0.6555(3) 0.0549(16) Uani 1 1 d U . .
H62 H 0.6338 0.2685 0.6829 0.066 Uiso 1 1 calc R . .
C63 C 0.6099(8) 0.1508(6) 0.6153(4) 0.084(2) Uani 1 1 d U . .
H63A H 0.6517 0.1217 0.5865 0.126 Uiso 1 1 calc R . .
H63B H 0.5410 0.1677 0.5971 0.126 Uiso 1 1 calc R . .
H63C H 0.5930 0.1084 0.6372 0.126 Uiso 1 1 calc R . .
C64 C 0.7076(7) 0.3059(6) 0.6212(4) 0.067(2) Uani 1 1 d U . .
H64A H 0.7465 0.3622 0.6469 0.101 Uiso 1 1 calc R . .
H64B H 0.6390 0.3195 0.6008 0.101 Uiso 1 1 calc R . .
H64C H 0.7543 0.2788 0.5944 0.101 Uiso 1 1 calc R . .
C65 C 0.4768(6) 0.2130(5) 0.8374(4) 0.0574(14) Uani 1 1 d U . .
C66 C 0.4770(7) 0.2142(6) 0.8954(4) 0.0669(16) Uani 1 1 d U . .
C67 C 0.3872(7) 0.1640(6) 0.9071(4) 0.0731(18) Uani 1 1 d U . .
H67 H 0.3838 0.1647 0.9450 0.088 Uiso 1 1 calc R . .
C68 C 0.3045(7) 0.1142(6) 0.8647(4) 0.0755(18) Uani 1 1 d U . .
H68 H 0.2480 0.0780 0.8734 0.091 Uiso 1 1 calc R . .
C69 C 0.3040(7) 0.1170(6) 0.8104(4) 0.0738(18) Uani 1 1 d U . .
H69 H 0.2438 0.0854 0.7824 0.089 Uiso 1 1 calc R . .
C70 C 0.3881(6) 0.1643(6) 0.7938(4) 0.0605(16) Uani 1 1 d U . .
C71 C 0.3847(7) 0.1648(6) 0.7326(4) 0.0653(18) Uani 1 1 d U . .
H71 H 0.4484 0.2073 0.7313 0.078 Uiso 1 1 calc R . .
C72 C 0.2793(8) 0.2002(7) 0.7083(4) 0.094(3) Uani 1 1 d U . .
H72A H 0.2194 0.1508 0.6958 0.142 Uiso 1 1 calc R . .
H72B H 0.2924 0.2231 0.6763 0.142 Uiso 1 1 calc R . .
H72C H 0.2587 0.2495 0.7374 0.142 Uiso 1 1 calc R . .
C73 C 0.3989(8) 0.0706(7) 0.6956(4) 0.091(3) Uani 1 1 d U . .
H73A H 0.4690 0.0510 0.7101 0.137 Uiso 1 1 calc R . .
H73B H 0.3985 0.0740 0.6568 0.137 Uiso 1 1 calc R . .
H73C H 0.3381 0.0270 0.6964 0.137 Uiso 1 1 calc R . .
C74 C 0.5707(8) 0.2663(6) 0.9418(4) 0.0739(18) Uani 1 1 d U . .
H74 H 0.6034 0.3157 0.9277 0.089 Uiso 1 1 calc R . .
C75 C 0.5367(9) 0.3135(8) 0.9992(4) 0.105(3) Uani 1 1 d U . .
H75A H 0.4858 0.3585 0.9936 0.157 Uiso 1 1 calc R . .
H75B H 0.6026 0.3438 1.0262 0.157 Uiso 1 1 calc R . .
H75C H 0.5005 0.2678 1.0137 0.157 Uiso 1 1 calc R . .
C76 C 0.6653(8) 0.2060(7) 0.9530(4) 0.099(3) Uani 1 1 d U . .
H76A H 0.6365 0.1552 0.9659 0.148 Uiso 1 1 calc R . .
H76B H 0.7248 0.2426 0.9819 0.148 Uiso 1 1 calc R . .
H76C H 0.6937 0.1823 0.9181 0.148 Uiso 1 1 calc R . .
C77 C 0.1435(10) 0.4228(9) 0.6436(8) 0.063(2) Uani 0.531(11) 1 d PDU A 1
H77A H 0.1791 0.3810 0.6637 0.076 Uiso 0.531(11) 1 calc PR A 1
H77B H 0.1734 0.4176 0.6084 0.076 Uiso 0.531(11) 1 calc PR A 1
C78 C 0.0192(9) 0.3986(10) 0.6302(7) 0.0645(14) Uani 0.531(11) 1 d PDU A 1
H78A H -0.0058 0.3760 0.5890 0.077 Uiso 0.531(11) 1 calc PR A 1
H78B H -0.0020 0.3507 0.6480 0.077 Uiso 0.531(11) 1 calc PR A 1
C79 C -0.0284(10) 0.4783(9) 0.6516(7) 0.0641(13) Uani 0.531(11) 1 d PDU A 1
H79A H -0.0810 0.4658 0.6757 0.077 Uiso 0.531(11) 1 calc PR A 1
H79B H -0.0701 0.4974 0.6200 0.077 Uiso 0.531(11) 1 calc PR A 1
C80 C 0.0572(9) 0.5542(9) 0.6856(8) 0.0632(12) Uani 0.531(11) 1 d PDU A 1
H80A H 0.0506 0.6084 0.6708 0.076 Uiso 0.531(11) 1 calc PR A 1
H80B H 0.0479 0.5711 0.7255 0.076 Uiso 0.531(11) 1 calc PR A 1
C77' C 0.1514(10) 0.4173(9) 0.6592(10) 0.064(2) Uani 0.469(11) 1 d PDU A 2
H77C H 0.2083 0.3905 0.6809 0.077 Uiso 0.469(11) 1 calc PR A 2
H77D H 0.1575 0.3979 0.6189 0.077 Uiso 0.469(11) 1 calc PR A 2
C78' C 0.0374(11) 0.3874(10) 0.6677(9) 0.069(2) Uani 0.469(11) 1 d PDU A 2
H78C H -0.0089 0.3572 0.6308 0.083 Uiso 0.469(11) 1 calc PR A 2
H78D H 0.0428 0.3434 0.6908 0.083 Uiso 0.469(11) 1 calc PR A 2
C79' C -0.0112(14) 0.4636(9) 0.6948(8) 0.071(2) Uani 0.469(11) 1 d PDU A 2
H79C H -0.0228 0.4583 0.7324 0.085 Uiso 0.469(11) 1 calc PR A 2
H79D H -0.0838 0.4665 0.6724 0.085 Uiso 0.469(11) 1 calc PR A 2
C80' C 0.0634(10) 0.5491(10) 0.7012(9) 0.065(2) Uani 0.469(11) 1 d PDU A 2
H80C H 0.0270 0.5878 0.6790 0.078 Uiso 0.469(11) 1 calc PR A 2
H80D H 0.0812 0.5843 0.7412 0.078 Uiso 0.469(11) 1 calc PR A 2
N1 N 0.4049(4) 0.5784(4) 0.7716(2) 0.0418(14) Uani 1 1 d . . .
N2 N 0.7216(5) 0.5236(4) 0.8809(2) 0.0502(16) Uani 1 1 d . . .
N3 N 0.5817(5) 0.4406(4) 0.7231(2) 0.0468(15) Uani 1 1 d . . .
N4 N 0.3225(4) 0.5255(4) 0.5910(2) 0.0416(14) Uani 1 1 d . . .
N5 N 0.2456(4) 0.7375(4) 0.7168(2) 0.0400(14) Uani 1 1 d . . .
N6 N 0.4184(4) 0.7601(4) 0.6929(2) 0.0364(13) Uani 1 1 d . . .
N7 N 0.5670(5) 0.2675(4) 0.8246(2) 0.0444(14) Uani 1 1 d . . .
N8 N 0.7176(4) 0.2758(4) 0.7799(2) 0.0376(13) Uani 1 1 d . . .
O1 O 0.1659(4) 0.5193(3) 0.6801(2) 0.0623(12) Uani 1 1 d DU . .
Y1 Y 0.33991(5) 0.60437(4) 0.68118(3) 0.0351(2) Uani 1 1 d . A .
Y2 Y 0.62217(5) 0.41287(4) 0.81272(3) 0.0407(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.358(8) . ?
C1 C2 1.383(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.433(10) . ?
C2 C9 1.507(10) . ?
C2 Y2 2.759(7) . ?
C3 C8 1.431(10) . ?
C3 C4 1.439(10) . ?
C3 Y2 2.738(7) . ?
C4 C5 1.362(11) . ?
C4 Y2 3.022(7) . ?
C4 H4 0.9800 . ?
C5 C6 1.375(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(11) . ?
C7 H7 0.9300 . ?
C8 N1 1.388(9) . ?
C9 N2 1.462(9) . ?
C9 Y2 2.974(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.453(9) . ?
C10 C13 1.498(12) . ?
C10 C11 1.506(13) . ?
C10 C12 1.527(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.360(10) . ?
C14 N3 1.381(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.456(10) . ?
C15 C22 1.529(10) . ?
C15 Y1 2.825(6) . ?
C16 C17 1.392(10) . ?
C16 C21 1.427(10) . ?
C17 C18 1.362(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.402(10) . ?
C20 H20 0.9300 . ?
C21 N3 1.363(9) . ?
C22 N4 1.450(8) . ?
C22 Y1 3.012(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N4 1.471(9) . ?
C23 C24 1.518(11) . ?
C23 C26 1.541(11) . ?
C23 C25 1.570(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N6 1.321(8) . ?
C27 N5 1.315(8) . ?
C27 Y1 2.763(7) . ?
C27 H27 0.9300 . ?
C28 C33 1.382(11) . ?
C28 C29 1.389(11) . ?
C28 N5 1.455(9) . ?
C29 C30 1.427(11) . ?
C29 C37 1.523(12) . ?
C30 C31 1.358(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.345(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.390(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.515(12) . ?
C34 C36 1.522(12) . ?
C34 C35 1.527(12) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.529(13) . ?
C37 C39 1.539(13) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.400(10) . ?
C40 C45 1.414(10) . ?
C40 N6 1.453(8) . ?
C41 C42 1.435(10) . ?
C41 C49 1.500(10) . ?
C42 C43 1.355(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.342(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.386(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.532(10) . ?
C46 C48 1.530(11) . ?
C46 C47 1.543(11) . ?
C46 H46 0.9800 . ?
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 1.515(10) . ?
C49 C51 1.537(10) . ?
C49 H49 0.9800 . ?
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 N8 1.311(8) . ?
C52 N7 1.323(8) . ?
C52 Y2 2.759(7) . ?
C52 H52 0.9300 . ?
C53 C58 1.394(10) . ?
C53 C54 1.410(10) . ?
C53 N8 1.422(8) . ?
C54 C55 1.385(10) . ?
C54 C62 1.493(10) . ?
C55 C56 1.375(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.357(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.401(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.530(11) . ?
C59 C60 1.537(11) . ?
C59 C61 1.552(11) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C64 1.517(10) . ?
C62 C63 1.543(11) . ?
C62 H62 0.9800 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C70 1.407(11) . ?
C65 C66 1.412(11) . ?
C65 N7 1.442(9) . ?
C66 C67 1.389(11) . ?
C66 C74 1.496(12) . ?
C67 C68 1.355(12) . ?
C67 H67 0.9300 . ?
C68 C69 1.336(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.373(11) . ?
C69 H69 0.9300 . ?
C70 C71 1.492(11) . ?
C71 C72 1.504(11) . ?
C71 C73 1.507(11) . ?
C71 H71 0.9800 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C76 1.532(12) . ?
C74 C75 1.531(12) . ?
C74 H74 0.9800 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 O1 1.480(12) . ?
C77 C78 1.490(14) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.375(15) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.475(15) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 O1 1.456(12) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C77' O1 1.475(13) . ?
C77' C78' 1.485(16) . ?
C77' H77C 0.9700 . ?
C77' H77D 0.9700 . ?
C78' C79' 1.380(16) . ?
C78' H78C 0.9700 . ?
C78' H78D 0.9700 . ?
C79' C80' 1.483(17) . ?
C79' H79C 0.9700 . ?
C79' H79D 0.9700 . ?
C80' O1 1.465(13) . ?
C80' H80C 0.9700 . ?
C80' H80D 0.9700 . ?
N1 Y1 2.362(6) . ?
N2 Y2 2.176(5) . ?
N3 Y2 2.315(6) . ?
N4 Y1 2.193(5) . ?
N5 Y1 2.395(5) . ?
N6 Y1 2.398(5) . ?
N7 Y2 2.341(6) . ?
N8 Y2 2.434(5) . ?
O1 Y1 2.388(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
N1 C1 C2 114.9(7) . . ?
N1 C1 H1 122.6 . . ?
C2 C1 H1 122.6 . . ?
C1 C2 C3 104.0(7) . . ?
C1 C2 C9 130.1(7) . . ?
C3 C2 C9 125.7(7) . . ?
C1 C2 Y2 109.5(5) . . ?
C3 C2 Y2 74.1(4) . . ?
C9 C2 Y2 82.8(4) . . ?
C2 C3 C8 106.5(6) . . ?
C2 C3 C4 134.1(7) . . ?
C8 C3 C4 119.3(7) . . ?
C2 C3 Y2 75.7(4) . . ?
C8 C3 Y2 110.1(5) . . ?
C4 C3 Y2 86.8(4) . . ?
C5 C4 C3 117.5(8) . . ?
C5 C4 Y2 121.1(6) . . ?
C3 C4 Y2 64.8(4) . . ?
C5 C4 H4 114.8 . . ?
C3 C4 H4 114.8 . . ?
Y2 C4 H4 114.8 . . ?
C4 C5 C6 122.2(8) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 122.7(9) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 117.9(8) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
N1 C8 C7 129.8(7) . . ?
N1 C8 C3 109.9(7) . . ?
C7 C8 C3 120.3(8) . . ?
N2 C9 C2 110.7(6) . . ?
N2 C9 Y2 44.1(3) . . ?
C2 C9 Y2 67.0(4) . . ?
N2 C9 H9A 109.5 . . ?
C2 C9 H9A 109.5 . . ?
Y2 C9 H9A 119.9 . . ?
N2 C9 H9B 109.5 . . ?
C2 C9 H9B 109.5 . . ?
Y2 C9 H9B 130.4 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C13 106.3(7) . . ?
N2 C10 C11 111.2(8) . . ?
C13 C10 C11 110.0(9) . . ?
N2 C10 C12 113.2(7) . . ?
C13 C10 C12 108.0(9) . . ?
C11 C10 C12 108.1(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N3 113.6(7) . . ?
C15 C14 H14 123.2 . . ?
N3 C14 H14 123.2 . . ?
C14 C15 C16 105.4(6) . . ?
C14 C15 C22 129.5(7) . . ?
C16 C15 C22 124.9(7) . . ?
C14 C15 Y1 105.6(5) . . ?
C16 C15 Y1 88.9(4) . . ?
C22 C15 Y1 81.7(4) . . ?
C17 C16 C21 120.0(7) . . ?
C17 C16 C15 135.4(7) . . ?
C21 C16 C15 104.6(6) . . ?
C18 C17 C16 119.1(8) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.4(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 122.9(8) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 117.9(8) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
N3 C21 C20 129.0(7) . . ?
N3 C21 C16 111.3(6) . . ?
C20 C21 C16 119.6(7) . . ?
N4 C22 C15 110.3(6) . . ?
N4 C22 Y1 43.2(3) . . ?
C15 C22 Y1 68.1(3) . . ?
N4 C22 H22A 109.6 . . ?
C15 C22 H22A 109.6 . . ?
Y1 C22 H22A 134.0 . . ?
N4 C22 H22B 109.6 . . ?
C15 C22 H22B 109.6 . . ?
Y1 C22 H22B 115.8 . . ?
H22A C22 H22B 108.1 . . ?
N4 C23 C24 106.5(6) . . ?
N4 C23 C26 112.5(6) . . ?
C24 C23 C26 109.5(7) . . ?
N4 C23 C25 112.1(7) . . ?
C24 C23 C25 108.0(7) . . ?
C26 C23 C25 108.2(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 N5 120.0(7) . . ?
N6 C27 Y1 60.2(4) . . ?
N5 C27 Y1 60.0(4) . . ?
N6 C27 H27 120.0 . . ?
N5 C27 H27 120.0 . . ?
Y1 C27 H27 175.9 . . ?
C33 C28 C29 121.1(8) . . ?
C33 C28 N5 120.7(8) . . ?
C29 C28 N5 118.1(7) . . ?
C28 C29 C30 118.3(8) . . ?
C28 C29 C37 123.2(7) . . ?
C30 C29 C37 118.5(9) . . ?
C31 C30 C29 119.4(9) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 121.0(9) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 121.9(9) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C32 118.1(9) . . ?
C28 C33 C34 122.0(7) . . ?
C32 C33 C34 119.7(8) . . ?
C33 C34 C36 109.7(8) . . ?
C33 C34 C35 114.2(8) . . ?
C36 C34 C35 110.9(8) . . ?
C33 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C38 110.1(8) . . ?
C29 C37 C39 114.6(8) . . ?
C38 C37 C39 109.8(9) . . ?
C29 C37 H37 107.4 . . ?
C38 C37 H37 107.4 . . ?
C39 C37 H37 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 120.2(7) . . ?
C41 C40 N6 121.0(7) . . ?
C45 C40 N6 118.8(6) . . ?
C40 C41 C42 117.5(7) . . ?
C40 C41 C49 125.0(7) . . ?
C42 C41 C49 117.5(7) . . ?
C43 C42 C41 120.9(8) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.8(8) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 122.2(8) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C40 118.5(7) . . ?
C44 C45 C46 120.7(7) . . ?
C40 C45 C46 120.8(7) . . ?
C48 C46 C45 108.9(6) . . ?
C48 C46 C47 109.0(7) . . ?
C45 C46 C47 113.1(7) . . ?
C48 C46 H46 108.6 . . ?
C45 C46 H46 108.6 . . ?
C47 C46 H46 108.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C49 C50 110.9(7) . . ?
C41 C49 C51 113.2(7) . . ?
C50 C49 C51 108.7(6) . . ?
C41 C49 H49 108.0 . . ?
C50 C49 H49 108.0 . . ?
C51 C49 H49 108.0 . . ?
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 . . ?
N8 C52 N7 119.4(7) . . ?
N8 C52 Y2 61.9(4) . . ?
N7 C52 Y2 57.9(4) . . ?
N8 C52 H52 120.3 . . ?
N7 C52 H52 120.3 . . ?
Y2 C52 H52 173.4 . . ?
C58 C53 C54 120.8(6) . . ?
C58 C53 N8 120.3(7) . . ?
C54 C53 N8 118.9(6) . . ?
C55 C54 C53 117.5(7) . . ?
C55 C54 C62 119.8(7) . . ?
C53 C54 C62 122.7(6) . . ?
C56 C55 C54 122.8(8) . . ?
C56 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
C57 C56 C55 118.5(7) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C56 C57 C58 122.4(8) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 H57 118.8 . . ?
C53 C58 C57 118.0(7) . . ?
C53 C58 C59 123.8(7) . . ?
C57 C58 C59 118.2(7) . . ?
C58 C59 C60 111.2(7) . . ?
C58 C59 C61 112.4(7) . . ?
C60 C59 C61 111.5(7) . . ?
C58 C59 H59 107.2 . . ?
C60 C59 H59 107.2 . . ?
C61 C59 H59 107.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 C64 114.0(6) . . ?
C54 C62 C63 110.4(7) . . ?
C64 C62 C63 109.9(7) . . ?
C54 C62 H62 107.4 . . ?
C64 C62 H62 107.4 . . ?
C63 C62 H62 107.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 120.9(7) . . ?
C70 C65 N7 121.1(7) . . ?
C66 C65 N7 117.9(7) . . ?
C67 C66 C65 117.1(9) . . ?
C67 C66 C74 121.8(8) . . ?
C65 C66 C74 121.1(8) . . ?
C68 C67 C66 121.7(9) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C69 C68 C67 120.0(9) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 123.2(9) . . ?
C68 C69 H69 118.4 . . ?
C70 C69 H69 118.4 . . ?
C69 C70 C65 116.9(8) . . ?
C69 C70 C71 121.4(8) . . ?
C65 C70 C71 121.7(7) . . ?
C70 C71 C72 112.2(7) . . ?
C70 C71 C73 111.8(8) . . ?
C72 C71 C73 110.5(8) . . ?
C70 C71 H71 107.3 . . ?
C72 C71 H71 107.3 . . ?
C73 C71 H71 107.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C74 C76 112.2(8) . . ?
C66 C74 C75 115.9(8) . . ?
C76 C74 C75 108.8(8) . . ?
C66 C74 H74 106.5 . . ?
C76 C74 H74 106.5 . . ?
C75 C74 H74 106.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O1 C77 C78 107.8(9) . . ?
O1 C77 H77A 110.2 . . ?
C78 C77 H77A 110.2 . . ?
O1 C77 H77B 110.2 . . ?
C78 C77 H77B 110.2 . . ?
H77A C77 H77B 108.5 . . ?
C79 C78 C77 106.7(11) . . ?
C79 C78 H78A 110.4 . . ?
C77 C78 H78A 110.4 . . ?
C79 C78 H78B 110.4 . . ?
C77 C78 H78B 110.4 . . ?
H78A C78 H78B 108.6 . . ?
C78 C79 C80 111.9(11) . . ?
C78 C79 H79A 109.2 . . ?
C80 C79 H79A 109.2 . . ?
C78 C79 H79B 109.2 . . ?
C80 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
O1 C80 C79 106.2(10) . . ?
O1 C80 H80A 110.5 . . ?
C79 C80 H80A 110.5 . . ?
O1 C80 H80B 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
O1 C77' C78' 106.2(10) . . ?
O1 C77' H77C 110.5 . . ?
C78' C77' H77C 110.5 . . ?
O1 C77' H77D 110.5 . . ?
C78' C77' H77D 110.5 . . ?
H77C C77' H77D 108.7 . . ?
C79' C78' C77' 109.6(13) . . ?
C79' C78' H78C 109.8 . . ?
C77' C78' H78C 109.7 . . ?
C79' C78' H78D 109.8 . . ?
C77' C78' H78D 109.8 . . ?
H78C C78' H78D 108.2 . . ?
C78' C79' C80' 109.5(12) . . ?
C78' C79' H79C 109.8 . . ?
C80' C79' H79C 109.8 . . ?
C78' C79' H79D 109.8 . . ?
C80' C79' H79D 109.8 . . ?
H79C C79' H79D 108.2 . . ?
O1 C80' C79' 106.6(11) . . ?
O1 C80' H80C 110.4 . . ?
C79' C80' H80C 110.4 . . ?
O1 C80' H80D 110.4 . . ?
C79' C80' H80D 110.4 . . ?
H80C C80' H80D 108.6 . . ?
C1 N1 C8 104.7(6) . . ?
C1 N1 Y1 117.5(4) . . ?
C8 N1 Y1 136.6(5) . . ?
C10 N2 C9 114.7(6) . . ?
C10 N2 Y2 136.8(5) . . ?
C9 N2 Y2 108.1(4) . . ?
C21 N3 C14 105.0(6) . . ?
C21 N3 Y2 121.4(5) . . ?
C14 N3 Y2 130.6(5) . . ?
C22 N4 C23 113.9(6) . . ?
C22 N4 Y1 109.8(4) . . ?
C23 N4 Y1 136.3(4) . . ?
C27 N5 C28 117.3(6) . . ?
C27 N5 Y1 91.6(4) . . ?
C28 N5 Y1 150.9(5) . . ?
C27 N6 C40 117.4(6) . . ?
C27 N6 Y1 91.3(4) . . ?
C40 N6 Y1 150.4(4) . . ?
C52 N7 C65 120.0(6) . . ?
C52 N7 Y2 93.5(4) . . ?
C65 N7 Y2 144.1(4) . . ?
C52 N8 C53 117.4(6) . . ?
C52 N8 Y2 89.7(4) . . ?
C53 N8 Y2 152.1(5) . . ?
C80' O1 C80 15.9(14) . . ?
C80' O1 C77' 107.8(8) . . ?
C80 O1 C77' 109.8(7) . . ?
C80' O1 C77 109.6(7) . . ?
C80 O1 C77 107.0(7) . . ?
C77' O1 C77 15.9(14) . . ?
C80' O1 Y1 131.5(6) . . ?
C80 O1 Y1 128.1(6) . . ?
C77' O1 Y1 120.6(6) . . ?
C77 O1 Y1 117.9(5) . . ?
N4 Y1 N1 136.2(2) . . ?
N4 Y1 O1 85.41(19) . . ?
N1 Y1 O1 87.78(19) . . ?
N4 Y1 N5 125.94(19) . . ?
N1 Y1 N5 96.21(18) . . ?
O1 Y1 N5 84.36(17) . . ?
N4 Y1 N6 109.9(2) . . ?
N1 Y1 N6 102.64(19) . . ?
O1 Y1 N6 140.48(17) . . ?
N5 Y1 N6 56.88(17) . . ?
N4 Y1 C27 123.1(2) . . ?
N1 Y1 C27 99.4(2) . . ?
O1 Y1 C27 112.62(19) . . ?
N5 Y1 C27 28.39(18) . . ?
N6 Y1 C27 28.54(18) . . ?
N4 Y1 C15 56.7(2) . . ?
N1 Y1 C15 83.4(2) . . ?
O1 Y1 C15 103.67(19) . . ?
N5 Y1 C15 171.9(2) . . ?
N6 Y1 C15 115.26(19) . . ?
C27 Y1 C15 143.7(2) . . ?
N4 Y1 C22 26.93(19) . . ?
N1 Y1 C22 110.38(19) . . ?
O1 Y1 C22 91.07(19) . . ?
N5 Y1 C22 152.86(19) . . ?
N6 Y1 C22 119.3(2) . . ?
C27 Y1 C22 142.7(2) . . ?
C15 Y1 C22 30.17(19) . . ?
N2 Y2 N3 116.6(2) . . ?
N2 Y2 N7 123.4(2) . . ?
N3 Y2 N7 119.8(2) . . ?
N2 Y2 N8 115.45(19) . . ?
N3 Y2 N8 94.79(18) . . ?
N7 Y2 N8 56.86(18) . . ?
N2 Y2 C3 78.0(2) . . ?
N3 Y2 C3 90.5(2) . . ?
N7 Y2 C3 104.7(2) . . ?
N8 Y2 C3 160.9(2) . . ?
N2 Y2 C2 57.9(2) . . ?
N3 Y2 C2 81.8(2) . . ?
N7 Y2 C2 133.8(2) . . ?
N8 Y2 C2 168.9(2) . . ?
C3 Y2 C2 30.2(2) . . ?
N2 Y2 C52 125.8(2) . . ?
N3 Y2 C52 107.4(2) . . ?
N7 Y2 C52 28.61(18) . . ?
N8 Y2 C52 28.38(17) . . ?
C3 Y2 C52 132.8(2) . . ?
C2 Y2 C52 162.4(2) . . ?
N2 Y2 C9 27.86(19) . . ?
N3 Y2 C9 99.1(2) . . ?
N7 Y2 C9 137.1(2) . . ?
N8 Y2 C9 141.99(19) . . ?
C3 Y2 C9 54.3(2) . . ?
C2 Y2 C9 30.2(2) . . ?
C52 Y2 C9 151.8(2) . . ?
N2 Y2 C4 80.7(2) . . ?
N3 Y2 C4 114.8(2) . . ?
N7 Y2 C4 79.7(2) . . ?
N8 Y2 C4 136.0(2) . . ?
C3 Y2 C4 28.4(2) . . ?
C2 Y2 C4 54.2(2) . . ?
C52 Y2 C4 108.3(2) . . ?
C9 Y2 C4 67.2(2) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 0.000 0.000 408 119 ' '
2 0.000 0.000 0.500 432 130 ' '
3 0.016 0.426 0.801 16 4 ' '
4 -0.016 0.574 0.199 16 3 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.093
