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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1853581'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H37 N9, 0.5(C3 H8 O)'
_chemical_formula_sum            'C29.50 H41 N9 O0.50'
_chemical_formula_weight         529.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.5895(14)
_cell_length_b                   18.322(2)
_cell_length_c                   14.4238(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.335(7)
_cell_angle_gamma                90
_cell_volume                     2967.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.9265.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.806
_diffrn_reflns_theta_min         1.833
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4652
_reflns_number_total             7007
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+0.7222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C24-C25 = C26-C25
 1.5 with sigma of 0.01
 C8'-C10' \\sim C8'-C9' \\sim C10'-C9' \\sim C19-C20 \\sim C19-C21 \\sim C20-C21
 with sigma of 0.04
 C18-C4' \\sim C18-C8' \\sim C18-C10' \\sim C18-C9' \\sim C18-C19 \\sim C18-C20
\\sim C18-C21
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C18, C19, C20, C21, C4'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C25, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(H12A)=1-FVAR(2)
 Sof(H12')=Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14')=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(3)
 Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(H8'C)=Sof(C9')=Sof(H9'A)=Sof(H9'B)=Sof(H9'C)=
 Sof(C10')=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(3)
 Fixed Sof: O1(0.5) H1A(0.5) C25(0.5) H25(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C12'(H12'), C12'(H12A), C25(H25)
5.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C3'(H3'), C5'(H5')
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C8'(H8'A,H8'B,H8'C), C9'(H9'A,H9'B,H9'C),
 C10'(H10D,H10E,H10F), C13'(H13D,H13E,H13F), C14'(H14D,H14E,H14F)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
N1 N 0.38965(13) 0.27761(8) 0.45718(10) 0.0250(3) Uani 1 1 d . . . . .
H1 H 0.3475(17) 0.3132(11) 0.4249(14) 0.031(5) Uiso 1 1 d . . . . .
N2 N 0.02112(13) 0.20415(8) 0.36239(10) 0.0275(3) Uani 1 1 d . . . . .
N3 N 0.15077(13) 0.29389(8) 0.35710(11) 0.0316(4) Uani 1 1 d . . . . .
N4 N 0.04755(13) 0.31219(8) 0.29850(11) 0.0306(3) Uani 1 1 d . . . . .
N5 N -0.02697(12) 0.25824(8) 0.30272(10) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.34517(14) 0.21318(9) 0.48413(11) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.22761(14) 0.18723(9) 0.46175(12) 0.0237(3) Uani 1 1 d . . . . .
C3 C 0.20648(15) 0.12091(9) 0.50195(12) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.127253 0.102789 0.488251 0.032 Uiso 1 1 calc R . . . .
C4 C 0.29803(15) 0.07936(9) 0.56235(12) 0.0272(4) Uani 1 1 d . . . . .
C5 C 0.41522(15) 0.10573(9) 0.58116(12) 0.0266(4) Uani 1 1 d . . . . .
H5 H 0.478339 0.078073 0.619969 0.032 Uiso 1 1 calc R . . . .
C6 C 0.43960(14) 0.17267(9) 0.54298(12) 0.0243(4) Uani 1 1 d . . . . .
C7 C 0.26812(17) 0.00794(10) 0.60734(14) 0.0344(4) Uani 1 1 d . . . . .
C8 C 0.2010(3) -0.04418(17) 0.5293(3) 0.0434(9) Uani 0.629(4) 1 d . . P A 1
H8A H 0.130546 -0.019483 0.490304 0.065 Uiso 0.629(4) 1 calc GR . P A 1
H8B H 0.176167 -0.087533 0.559184 0.065 Uiso 0.629(4) 1 calc GR . P A 1
H8C H 0.253301 -0.058830 0.488651 0.065 Uiso 0.629(4) 1 calc GR . P A 1
C9 C 0.1767(3) 0.02907(18) 0.6700(3) 0.0446(9) Uani 0.629(4) 1 d . . P A 1
H9A H 0.214499 0.063948 0.719829 0.067 Uiso 0.629(4) 1 calc GR . P A 1
H9B H 0.154373 -0.014998 0.699956 0.067 Uiso 0.629(4) 1 calc GR . P A 1
H9C H 0.105294 0.051179 0.628680 0.067 Uiso 0.629(4) 1 calc GR . P A 1
C10 C 0.3710(3) -0.02868(18) 0.6707(3) 0.0430(10) Uani 0.629(4) 1 d . . P A 1
H10A H 0.427495 -0.043293 0.633593 0.065 Uiso 0.629(4) 1 calc GR . P A 1
H10B H 0.343816 -0.072025 0.699010 0.065 Uiso 0.629(4) 1 calc GR . P A 1
H10C H 0.410197 0.004905 0.721696 0.065 Uiso 0.629(4) 1 calc GR . P A 1
C11 C 0.13190(14) 0.22854(9) 0.39576(11) 0.0224(3) Uani 1 1 d . . . . .
C12 C -0.15343(15) 0.25816(10) 0.24776(13) 0.0302(4) Uani 1 1 d . . . . .
H12 H -0.165526 0.300128 0.202049 0.036 Uiso 1 1 calc R . . . .
C13 C -0.17978(17) 0.18812(11) 0.18983(14) 0.0369(5) Uani 1 1 d . . . . .
H13A H -0.124425 0.183518 0.148633 0.055 Uiso 1 1 calc GR . . . .
H13B H -0.261704 0.189463 0.150170 0.055 Uiso 1 1 calc GR . . . .
H13C H -0.170180 0.146243 0.233336 0.055 Uiso 1 1 calc GR . . . .
C14 C -0.23285(17) 0.26987(12) 0.31610(14) 0.0395(5) Uani 1 1 d . . . . .
H14A H -0.224706 0.228354 0.360090 0.059 Uiso 1 1 calc GR . . . .
H14B H -0.315953 0.274011 0.279484 0.059 Uiso 1 1 calc GR . . . .
H14C H -0.209060 0.314779 0.352747 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.3165(7) 0.0117(4) 0.7172(5) 0.056(2) Uani 0.371(4) 1 d . . P A 2
H15A H 0.399007 0.029136 0.732615 0.084 Uiso 0.371(4) 1 calc GR . P A 2
H15B H 0.313723 -0.037028 0.744602 0.084 Uiso 0.371(4) 1 calc GR . P A 2
H15C H 0.267505 0.045321 0.743970 0.084 Uiso 0.371(4) 1 calc GR . P A 2
C16 C 0.1464(6) -0.0168(4) 0.5777(6) 0.058(2) Uani 0.371(4) 1 d . . P A 2
H16A H 0.094483 0.018165 0.599240 0.088 Uiso 0.371(4) 1 calc GR . P A 2
H16B H 0.139408 -0.064707 0.605885 0.088 Uiso 0.371(4) 1 calc GR . P A 2
H16C H 0.122528 -0.020490 0.507750 0.088 Uiso 0.371(4) 1 calc GR . P A 2
C17 C 0.3524(6) -0.0552(3) 0.5743(5) 0.0556(19) Uani 0.371(4) 1 d . . P A 2
H17A H 0.328760 -0.060910 0.504637 0.083 Uiso 0.371(4) 1 calc GR . P A 2
H17B H 0.342134 -0.101797 0.604787 0.083 Uiso 0.371(4) 1 calc GR . P A 2
H17C H 0.436143 -0.040356 0.594118 0.083 Uiso 0.371(4) 1 calc GR . P A 2
C18 C 0.88427(15) 0.25070(10) 0.64430(13) 0.0288(4) Uani 1 1 d D U . . .
C19 C 0.929(2) 0.1821(11) 0.6054(19) 0.055(8) Uani 0.078(3) 1 d D U P B 2
H19A H 0.912346 0.139506 0.641069 0.082 Uiso 0.078(3) 1 calc GR . P B 2
H19B H 1.015308 0.185982 0.612563 0.082 Uiso 0.078(3) 1 calc GR . P B 2
H19C H 0.888956 0.176453 0.537543 0.082 Uiso 0.078(3) 1 calc GR . P B 2
C20 C 0.959(2) 0.3143(13) 0.615(2) 0.065(9) Uani 0.078(3) 1 d D U P B 2
H20A H 0.943850 0.316041 0.545077 0.097 Uiso 0.078(3) 1 calc GR . P B 2
H20B H 1.043691 0.305740 0.643028 0.097 Uiso 0.078(3) 1 calc GR . P B 2
H20C H 0.935185 0.360772 0.638411 0.097 Uiso 0.078(3) 1 calc GR . P B 2
C21 C 0.898(2) 0.2538(15) 0.7508(9) 0.047(7) Uani 0.078(3) 1 d D U P B 2
H21A H 0.904501 0.304792 0.771907 0.070 Uiso 0.078(3) 1 calc GR . P B 2
H21B H 0.969304 0.227006 0.783507 0.070 Uiso 0.078(3) 1 calc GR . P B 2
H21C H 0.827657 0.231613 0.766124 0.070 Uiso 0.078(3) 1 calc GR . P B 2
C22 C 0.3456(11) 0.5335(6) 0.2075(8) 0.062(3) Uani 0.232(4) 1 d . . P C 2
H22A H 0.421387 0.555873 0.204419 0.094 Uiso 0.232(4) 1 calc GR . P C 2
H22B H 0.279534 0.563555 0.171724 0.094 Uiso 0.232(4) 1 calc GR . P C 2
H22C H 0.339955 0.484519 0.179506 0.094 Uiso 0.232(4) 1 calc GR . P C 2
C23 C 0.2362(9) 0.4924(6) 0.3243(9) 0.053(3) Uani 0.232(4) 1 d . . P C 2
H23A H 0.235789 0.442885 0.298521 0.080 Uiso 0.232(4) 1 calc GR . P C 2
H23B H 0.166733 0.519261 0.287519 0.080 Uiso 0.232(4) 1 calc GR . P C 2
H23C H 0.233140 0.489853 0.391515 0.080 Uiso 0.232(4) 1 calc GR . P C 2
N2' N 0.43996(13) 0.42015(8) 0.40531(11) 0.0310(3) Uani 1 1 d . . . . .
N3' N 0.62741(15) 0.45226(9) 0.41268(13) 0.0461(5) Uani 1 1 d . . . . .
N4' N 0.55629(15) 0.50430(10) 0.36527(13) 0.0455(5) Uani 1 1 d . . . . .
N5' N 0.44615(13) 0.48388(8) 0.36168(11) 0.0306(3) Uani 1 1 d . . . . .
C1' C 0.51137(15) 0.28001(9) 0.49735(11) 0.0245(4) Uani 1 1 d . . . . .
C2' C 0.54700(14) 0.21598(9) 0.55127(12) 0.0246(4) Uani 1 1 d . . . . .
C3' C 0.66677(14) 0.20620(9) 0.59919(12) 0.0257(4) Uani 1 1 d . . . . .
H3' H 0.690475 0.163408 0.636206 0.031 Uiso 1 1 calc R . . . .
C4' C 0.75151(15) 0.25881(9) 0.59298(12) 0.0262(4) Uani 1 1 d D U . . .
C5' C 0.71318(15) 0.32181(9) 0.53748(12) 0.0263(4) Uani 1 1 d . . . . .
H5' H 0.770877 0.357392 0.532287 0.032 Uiso 1 1 calc R . . . .
C6' C 0.59451(15) 0.33421(9) 0.48992(12) 0.0253(4) Uani 1 1 d . . . . .
C8' C 0.90952(17) 0.17811(11) 0.69909(15) 0.0347(5) Uani 0.922(3) 1 d D . P B 1
H8'A H 0.861884 0.175412 0.746438 0.052 Uiso 0.922(3) 1 calc GR . P B 1
H8'B H 0.994291 0.175269 0.731726 0.052 Uiso 0.922(3) 1 calc GR . P B 1
H8'C H 0.888491 0.137376 0.654025 0.052 Uiso 0.922(3) 1 calc GR . P B 1
C9' C 0.92216(18) 0.31292(12) 0.71715(16) 0.0376(6) Uani 0.922(3) 1 d D . P B 1
H9'A H 0.908015 0.359976 0.683962 0.056 Uiso 0.922(3) 1 calc GR . P B 1
H9'B H 1.007031 0.308080 0.748634 0.056 Uiso 0.922(3) 1 calc GR . P B 1
H9'C H 0.875565 0.310336 0.765232 0.056 Uiso 0.922(3) 1 calc GR . P B 1
C10' C 0.95996(18) 0.25233(13) 0.57049(15) 0.0380(6) Uani 0.922(3) 1 d D . P B
1
H10D H 0.934422 0.212993 0.523886 0.057 Uiso 0.922(3) 1 calc GR . P B 1
H10E H 1.044057 0.245575 0.603253 0.057 Uiso 0.922(3) 1 calc GR . P B 1
H10F H 0.949631 0.299451 0.537321 0.057 Uiso 0.922(3) 1 calc GR . P B 1
C11' C 0.55504(15) 0.40254(9) 0.43550(12) 0.0265(4) Uani 1 1 d . . . . .
C12' C 0.33901(17) 0.52791(10) 0.31774(14) 0.0337(4) Uani 1 1 d . . . . .
H12' H 0.305627 0.545835 0.371206 0.040 Uiso 0.768(4) 1 calc R . P C 1
H12A H 0.343961 0.577410 0.347672 0.040 Uiso 0.232(4) 1 calc R . P C 2
C13' C 0.2432(2) 0.48153(14) 0.2534(2) 0.0379(7) Uani 0.768(4) 1 d . . P C 1
H13D H 0.170959 0.510773 0.230648 0.057 Uiso 0.768(4) 1 calc GR . P C 1
H13E H 0.225498 0.439449 0.289444 0.057 Uiso 0.768(4) 1 calc GR . P C 1
H13F H 0.271467 0.464424 0.198474 0.057 Uiso 0.768(4) 1 calc GR . P C 1
C14' C 0.3737(2) 0.59381(13) 0.26975(18) 0.0352(7) Uani 0.768(4) 1 d . . P C 1
H14D H 0.429945 0.623346 0.316904 0.053 Uiso 0.768(4) 1 calc GR . P C 1
H14E H 0.302609 0.622822 0.241740 0.053 Uiso 0.768(4) 1 calc GR . P C 1
H14F H 0.411421 0.578445 0.219150 0.053 Uiso 0.768(4) 1 calc GR . P C 1
O1 O 0.8832(3) 0.43504(17) 0.4333(3) 0.0622(10) Uani 0.5 1 d . U P D -1
H1A H 0.815073 0.453634 0.424713 0.093 Uiso 0.5 1 calc GR . P D -1
C25 C 0.9690(5) 0.4866(3) 0.4746(5) 0.0768(18) Uani 0.5 1 d D U P D -1
H25 H 0.983561 0.516430 0.420586 0.092 Uiso 0.5 1 calc R . P D -1
C24 C 0.9244(8) 0.5370(5) 0.5355(6) 0.073(2) Uani 0.5 1 d D U P D -1
H24A H 0.986609 0.572421 0.563417 0.109 Uiso 0.5 1 calc R . P D -1
H24B H 0.854554 0.562694 0.497282 0.109 Uiso 0.5 1 calc R . P D -1
H24C H 0.901948 0.509708 0.586826 0.109 Uiso 0.5 1 calc R . P D -1
C26 C 1.0827(8) 0.4485(6) 0.5174(7) 0.100(3) Uani 0.5 1 d D . P D -1
H26A H 1.143567 0.484352 0.546570 0.149 Uiso 0.5 1 calc R . P D -1
H26B H 1.070930 0.414212 0.566389 0.149 Uiso 0.5 1 calc R . P D -1
H26C H 1.108678 0.421645 0.467328 0.149 Uiso 0.5 1 calc R . P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.88(2) . ?
N1 C1 1.382(2) . ?
N1 C1' 1.387(2) . ?
N2 N5 1.3401(19) . ?
N2 C11 1.332(2) . ?
N3 N4 1.3255(19) . ?
N3 C11 1.361(2) . ?
N4 N5 1.324(2) . ?
N5 C12 1.484(2) . ?
C1 C2 1.403(2) . ?
C1 C6 1.417(2) . ?
C2 C3 1.394(2) . ?
C2 C11 1.479(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(2) . ?
C4 C5 1.403(2) . ?
C4 C7 1.538(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(2) . ?
C6 C2' 1.456(2) . ?
C7 C8 1.533(4) . ?
C7 C9 1.601(4) . ?
C7 C10 1.472(4) . ?
C7 C15 1.546(7) . ?
C7 C16 1.442(6) . ?
C7 C17 1.659(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.521(3) . ?
C12 C14 1.521(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.521(13) . ?
C18 C20 1.569(13) . ?
C18 C21 1.506(13) . ?
C18 C4' 1.541(2) . ?
C18 C8' 1.538(3) . ?
C18 C9' 1.539(3) . ?
C18 C10' 1.538(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C12' 1.614(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C12' 1.381(10) . ?
N2' N5' 1.337(2) . ?
N2' C11' 1.336(2) . ?
N3' N4' 1.333(2) . ?
N3' C11' 1.334(2) . ?
N4' N5' 1.319(2) . ?
N5' C12' 1.485(2) . ?
C1' C2' 1.412(2) . ?
C1' C6' 1.406(2) . ?
C2' C3' 1.401(2) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.395(2) . ?
C4' C5' 1.412(2) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.395(2) . ?
C6' C11' 1.488(2) . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C12' H12' 1.0000 . ?
C12' H12A 1.0000 . ?
C12' C13' 1.518(3) . ?
C12' C14' 1.496(3) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
O1 H1A 0.8400 . ?
O1 C25 1.394(5) . ?
C25 H25 1.0000 . ?
C25 C24 1.454(7) . ?
C25 C26 1.484(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 126.0(13) . . ?
C1 N1 C1' 108.74(14) . . ?
C1' N1 H1 125.0(13) . . ?
C11 N2 N5 101.21(13) . . ?
N4 N3 C11 105.81(14) . . ?
N5 N4 N3 106.14(13) . . ?
N2 N5 C12 122.77(14) . . ?
N4 N5 N2 114.16(14) . . ?
N4 N5 C12 123.06(14) . . ?
N1 C1 C2 129.29(15) . . ?
N1 C1 C6 109.23(14) . . ?
C2 C1 C6 121.48(15) . . ?
C1 C2 C11 120.37(15) . . ?
C3 C2 C1 117.40(15) . . ?
C3 C2 C11 122.21(15) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.84(15) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C7 120.27(15) . . ?
C5 C4 C3 118.40(15) . . ?
C5 C4 C7 121.32(15) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.33(15) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C2' 106.35(14) . . ?
C5 C6 C1 119.51(15) . . ?
C5 C6 C2' 134.12(15) . . ?
C4 C7 C9 106.40(17) . . ?
C4 C7 C15 109.4(3) . . ?
C4 C7 C17 105.2(3) . . ?
C8 C7 C4 110.29(18) . . ?
C8 C7 C9 106.2(2) . . ?
C10 C7 C4 114.66(18) . . ?
C10 C7 C8 111.0(2) . . ?
C10 C7 C9 107.9(2) . . ?
C15 C7 C17 103.6(4) . . ?
C16 C7 C4 116.6(3) . . ?
C16 C7 C15 113.5(4) . . ?
C16 C7 C17 107.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 N3 112.66(14) . . ?
N2 C11 C2 124.28(14) . . ?
N3 C11 C2 122.89(14) . . ?
N5 C12 H12 108.1 . . ?
N5 C12 C13 109.38(14) . . ?
N5 C12 C14 109.26(15) . . ?
C13 C12 H12 108.1 . . ?
C13 C12 C14 113.81(16) . . ?
C14 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 104.7(14) . . ?
C19 C18 C4' 107.2(11) . . ?
C21 C18 C19 116.7(13) . . ?
C21 C18 C20 108.8(13) . . ?
C21 C18 C4' 108.9(10) . . ?
C4' C18 C20 110.4(10) . . ?
C8' C18 C4' 111.76(14) . . ?
C8' C18 C9' 107.70(16) . . ?
C8' C18 C10' 107.69(16) . . ?
C9' C18 C4' 109.80(15) . . ?
C10' C18 C4' 109.78(15) . . ?
C10' C18 C9' 110.06(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12' C22 H22A 109.5 . . ?
C12' C22 H22B 109.5 . . ?
C12' C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12' C23 H23A 109.5 . . ?
C12' C23 H23B 109.5 . . ?
C12' C23 H23C 109.5 . . ?
C11' N2' N5' 101.46(14) . . ?
N4' N3' C11' 105.57(15) . . ?
N5' N4' N3' 106.66(15) . . ?
N2' N5' C12' 122.60(14) . . ?
N4' N5' N2' 113.18(14) . . ?
N4' N5' C12' 124.17(15) . . ?
N1 C1' C2' 109.41(14) . . ?
N1 C1' C6' 129.49(15) . . ?
C6' C1' C2' 121.10(15) . . ?
C1' C2' C6 106.27(14) . . ?
C3' C2' C6 133.91(16) . . ?
C3' C2' C1' 119.81(15) . . ?
C2' C3' H3' 119.8 . . ?
C4' C3' C2' 120.49(16) . . ?
C4' C3' H3' 119.8 . . ?
C3' C4' C18 122.53(15) . . ?
C3' C4' C5' 118.28(15) . . ?
C5' C4' C18 119.20(15) . . ?
C4' C5' H5' 118.5 . . ?
C6' C5' C4' 123.04(16) . . ?
C6' C5' H5' 118.5 . . ?
C1' C6' C11' 120.49(15) . . ?
C5' C6' C1' 117.27(15) . . ?
C5' C6' C11' 122.22(15) . . ?
C18 C8' H8'A 109.5 . . ?
C18 C8' H8'B 109.5 . . ?
C18 C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C18 C9' H9'A 109.5 . . ?
C18 C9' H9'B 109.5 . . ?
C18 C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C18 C10' H10D 109.5 . . ?
C18 C10' H10E 109.5 . . ?
C18 C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
N2' C11' C6' 121.78(15) . . ?
N3' C11' N2' 113.13(16) . . ?
N3' C11' C6' 125.09(16) . . ?
C22 C12' H12A 110.9 . . ?
C23 C12' C22 110.5(7) . . ?
C23 C12' N5' 111.1(4) . . ?
C23 C12' H12A 110.9 . . ?
N5' C12' C22 102.5(4) . . ?
N5' C12' H12' 107.0 . . ?
N5' C12' H12A 110.9 . . ?
N5' C12' C13' 111.36(16) . . ?
N5' C12' C14' 110.10(16) . . ?
C13' C12' H12' 107.0 . . ?
C14' C12' H12' 107.0 . . ?
C14' C12' C13' 114.11(19) . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12' C14' H14D 109.5 . . ?
C12' C14' H14E 109.5 . . ?
C12' C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C25 O1 H1A 109.5 . . ?
O1 C25 H25 106.1 . . ?
O1 C25 C24 111.4(6) . . ?
O1 C25 C26 109.0(6) . . ?
C24 C25 H25 106.1 . . ?
C24 C25 C26 117.4(6) . . ?
C26 C25 H25 106.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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

data_uvic002a
_database_code_depnum_ccdc_archive 'CCDC 1853582'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2016-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            Yb(CzTiPr)[N(SiMe3)2]
_chemical_name_systematic        
'(1,8-Bis(2?-H-tetrazo-5?-yl)-3,6-di-tert-butylcarbazolyl)bis((bis(trimethylsilyl)amido ytterbium(III)'
_chemical_formula_moiety         'C40 H72 N11 Si4 Yb, 2(C7 H8)'
_chemical_formula_sum            'C54 H88 N11 Si4 Yb'
_chemical_formula_weight         1176.75
_chemical_melting_point          514
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0960 0.0850 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.4940 6.4280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.2711(9)
_cell_length_b                   15.7793(12)
_cell_length_c                   19.4540(16)
_cell_angle_alpha                108.834(2)
_cell_angle_beta                 104.839(2)
_cell_angle_gamma                97.646(2)
_cell_volume                     3076.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.137
_cell_measurement_theta_min      2.286
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1446 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.9079.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57212
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         31.151
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13844
_reflns_number_total             15021
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.376
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         15021
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      0.980
_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)+(0.0342P)²+2.2197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C22 \\sim C24-C23 \\sim C22-C23 \\sim C57-C55 \\sim C57-C56 \\sim C55-C56
 with sigma of 0.04
 C21-C18 \\sim C21-C24 \\sim C21-C22 \\sim C21-C23 \\sim C21-C57 \\sim C21-C55
\\sim C21-C56
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C18, C21, C24, C22, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, C21, C57, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=1-FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C26(H26)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C47(H47A,H47B,H47C),
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Yb1 Yb 0.58822(2) 0.31621(2) 0.21131(2) 0.02114(3) Uani 1 1 d . . . . .
Si1 Si 0.40417(6) 0.17735(4) 0.03079(4) 0.02720(13) Uani 1 1 d . . . . .
Si2 Si 0.38306(7) 0.37319(5) 0.07936(4) 0.03264(14) Uani 1 1 d . . . . .
Si3 Si 0.82851(7) 0.47516(4) 0.20568(4) 0.03366(15) Uani 1 1 d . . . . .
Si4 Si 0.84923(7) 0.44914(4) 0.35214(4) 0.03388(15) Uani 1 1 d . . . . .
N1 N 0.54350(16) 0.20971(11) 0.26740(10) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.3486(2) 0.42592(13) 0.36240(12) 0.0343(5) Uani 1 1 d . . . . .
N3 N 0.46949(19) 0.39045(12) 0.28843(11) 0.0283(4) Uani 1 1 d . . . . .
N4 N 0.4680(2) 0.47899(13) 0.30353(12) 0.0338(5) Uani 1 1 d . . . . .
N5 N 0.3958(2) 0.49624(13) 0.34661(12) 0.0355(5) Uani 1 1 d . . . . .
N6 N 0.84354(17) 0.11527(13) 0.17181(11) 0.0261(4) Uani 1 1 d . . . . .
N7 N 0.72280(17) 0.21572(12) 0.17936(11) 0.0255(4) Uani 1 1 d . . . . .
N8 N 0.80356(18) 0.23698(13) 0.14458(12) 0.0293(4) Uani 1 1 d . . . . .
N9 N 0.87246(18) 0.17684(13) 0.14155(11) 0.0273(4) Uani 1 1 d . . . . .
N10 N 0.76057(18) 0.42760(12) 0.25917(11) 0.0273(4) Uani 1 1 d . . . . .
N11 N 0.44879(18) 0.28741(12) 0.10013(10) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.45079(19) 0.20450(13) 0.30316(11) 0.0200(4) Uani 1 1 d . . . . .
C2 C 0.3780(2) 0.26760(14) 0.32721(12) 0.0226(4) Uani 1 1 d . . . . .
C3 C 0.2884(2) 0.24419(15) 0.36035(12) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.2385 0.2865 0.3750 0.030 Uiso 1 1 calc R . . . .
C4 C 0.26817(19) 0.16198(14) 0.37316(12) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.34378(19) 0.10181(14) 0.35293(12) 0.0227(4) Uani 1 1 d . . . . .
H5 H 0.3349 0.0462 0.3623 0.027 Uiso 1 1 calc R . . . .
C6 C 0.43276(19) 0.12266(13) 0.31883(12) 0.0206(4) Uani 1 1 d . . . . .
C7 C 0.1632(2) 0.14091(16) 0.40638(13) 0.0280(5) Uani 1 1 d . . . . .
C8 C 0.1619(3) 0.05221(19) 0.42248(17) 0.0416(6) Uani 1 1 d . . . . .
H8A H 0.1493 0.0004 0.3748 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.0931 0.0411 0.4430 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.2427 0.0583 0.4600 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.0356(2) 0.1286(2) 0.34781(16) 0.0412(6) Uani 1 1 d . . . . .
H9A H 0.0331 0.1852 0.3374 0.062 Uiso 1 1 calc GR . . . .
H9B H -0.0324 0.1154 0.3684 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.0246 0.0772 0.3002 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.1798(3) 0.22029(19) 0.48140(15) 0.0419(6) Uani 1 1 d . . . . .
H10A H 0.2615 0.2282 0.5188 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.1118 0.2062 0.5017 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.1768 0.2773 0.4716 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.3969(2) 0.35924(14) 0.32483(12) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.3740(3) 0.58981(17) 0.38035(17) 0.0485(7) Uani 1 1 d . . . . .
H12 H 0.2838 0.5815 0.3791 0.058 Uiso 1 1 calc R . . . .
C13 C 0.3903(7) 0.6423(3) 0.3315(3) 0.122(2) Uani 1 1 d . . . . .
H13A H 0.4797 0.6572 0.3355 0.183 Uiso 1 1 calc GR . . . .
H13B H 0.3621 0.6994 0.3485 0.183 Uiso 1 1 calc GR . . . .
H13C H 0.3401 0.6052 0.2781 0.183 Uiso 1 1 calc GR . . . .
C14 C 0.4553(4) 0.6315(2) 0.46371(19) 0.0597(9) Uani 1 1 d . . . . .
H14A H 0.4297 0.5934 0.4909 0.090 Uiso 1 1 calc GR . . . .
H14B H 0.4449 0.6939 0.4870 0.090 Uiso 1 1 calc GR . . . .
H14C H 0.5441 0.6340 0.4672 0.090 Uiso 1 1 calc GR . . . .
C15 C 0.58643(19) 0.12930(13) 0.26263(11) 0.0192(4) Uani 1 1 d . . . . .
C16 C 0.68057(19) 0.09595(13) 0.23309(11) 0.0201(4) Uani 1 1 d . . . . .
C17 C 0.71019(19) 0.01469(14) 0.23907(11) 0.0212(4) Uani 1 1 d . . . . .
H17 H 0.7746 -0.0062 0.2197 0.025 Uiso 1 1 calc R . . . .
C18 C 0.6504(2) -0.03731(14) 0.27194(12) 0.0218(4) Uani 1 1 d D U . . .
C19 C 0.5540(2) -0.00625(14) 0.29829(12) 0.0222(4) Uani 1 1 d . . . . .
H19 H 0.5093 -0.0406 0.3198 0.027 Uiso 1 1 calc R . . . .
C20 C 0.52280(19) 0.07433(13) 0.29345(11) 0.0201(4) Uani 1 1 d . . . . .
C21 C 0.6899(2) -0.12323(15) 0.28161(13) 0.0278(5) Uani 1 1 d D U . . .
C22 C 0.7397(4) -0.1046(2) 0.36702(18) 0.0505(9) Uani 0.917(4) 1 d D U P A 1
H22A H 0.8117 -0.0510 0.3919 0.076 Uiso 0.917(4) 1 calc GR . P A 1
H22B H 0.7666 -0.1586 0.3742 0.076 Uiso 0.917(4) 1 calc GR . P A 1
H22C H 0.6727 -0.0923 0.3899 0.076 Uiso 0.917(4) 1 calc GR . P A 1
C23 C 0.5765(3) -0.20554(19) 0.2429(2) 0.0475(8) Uani 0.917(4) 1 d D U P A 1
H23A H 0.5092 -0.1918 0.2651 0.071 Uiso 0.917(4) 1 calc GR . P A 1
H23B H 0.6015 -0.2597 0.2508 0.071 Uiso 0.917(4) 1 calc GR . P A 1
H23C H 0.5458 -0.2180 0.1878 0.071 Uiso 0.917(4) 1 calc GR . P A 1
C24 C 0.7944(3) -0.14668(19) 0.24753(19) 0.0395(7) Uani 0.917(4) 1 d D U P A 1
H24A H 0.7647 -0.1589 0.1925 0.059 Uiso 0.917(4) 1 calc GR . P A 1
H24B H 0.8170 -0.2015 0.2554 0.059 Uiso 0.917(4) 1 calc GR . P A 1
H24C H 0.8687 -0.0947 0.2728 0.059 Uiso 0.917(4) 1 calc GR . P A 1
C25 C 0.74829(19) 0.14156(14) 0.19555(12) 0.0213(4) Uani 1 1 d . . . . .
C26 C 0.9725(2) 0.17562(18) 0.10454(14) 0.0337(5) Uani 1 1 d . . . . .
H26 H 0.9854 0.2345 0.0953 0.040 Uiso 1 1 calc R . . . .
C27 C 0.9240(4) 0.1006(3) 0.0291(2) 0.1010(18) Uani 1 1 d . . . . .
H27A H 0.9267 0.0416 0.0354 0.151 Uiso 1 1 calc GR . . . .
H27B H 0.9763 0.1097 -0.0023 0.151 Uiso 1 1 calc GR . . . .
H27C H 0.8367 0.1003 0.0039 0.151 Uiso 1 1 calc GR . . . .
C28 C 1.0918(3) 0.1766(4) 0.1574(2) 0.0894(16) Uani 1 1 d . . . . .
H28A H 1.1101 0.2272 0.2067 0.134 Uiso 1 1 calc GR . . . .
H28B H 1.1600 0.1854 0.1358 0.134 Uiso 1 1 calc GR . . . .
H28C H 1.0852 0.1180 0.1650 0.134 Uiso 1 1 calc GR . . . .
C29 C 0.4117(3) 0.08623(17) 0.07332(15) 0.0413(6) Uani 1 1 d . . . . .
H29A H 0.4996 0.0920 0.1019 0.062 Uiso 1 1 calc GR . . . .
H29B H 0.3784 0.0252 0.0322 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.3610 0.0939 0.1080 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.2363(2) 0.14423(18) -0.03346(15) 0.0376(6) Uani 1 1 d . . . . .
H30A H 0.1792 0.1445 -0.0030 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.2191 0.0824 -0.0724 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.2228 0.1885 -0.0586 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.5071(3) 0.16226(19) -0.03150(15) 0.0422(6) Uani 1 1 d . . . . .
H31A H 0.5022 0.2073 -0.0563 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.4785 0.0998 -0.0707 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.5946 0.1717 -0.0002 0.063 Uiso 1 1 calc GR . . . .
C32 C 0.2227(3) 0.3679(2) 0.0917(2) 0.0554(8) Uani 1 1 d . . . . .
H32A H 0.1638 0.3111 0.0530 0.083 Uiso 1 1 calc GR . . . .
H32B H 0.1924 0.4212 0.0855 0.083 Uiso 1 1 calc GR . . . .
H32C H 0.2282 0.3686 0.1429 0.083 Uiso 1 1 calc GR . . . .
C33 C 0.3680(3) 0.3713(2) -0.01977(16) 0.0493(7) Uani 1 1 d . . . . .
H33A H 0.4515 0.3771 -0.0266 0.074 Uiso 1 1 calc GR . . . .
H33B H 0.3328 0.4227 -0.0265 0.074 Uiso 1 1 calc GR . . . .
H33C H 0.3118 0.3130 -0.0578 0.074 Uiso 1 1 calc GR . . . .
C34 C 0.4826(3) 0.49166(18) 0.14410(17) 0.0449(7) Uani 1 1 d . . . . .
H34A H 0.5315 0.4898 0.1929 0.067 Uiso 1 1 calc GR . . . .
H34B H 0.4277 0.5344 0.1535 0.067 Uiso 1 1 calc GR . . . .
H34C H 0.5403 0.5125 0.1196 0.067 Uiso 1 1 calc GR . . . .
C35 C 0.7464(3) 0.41501(18) 0.09927(15) 0.0400(6) Uani 1 1 d . . . . .
H35A H 0.7791 0.3607 0.0797 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.7621 0.4573 0.0734 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.6554 0.3958 0.0894 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.9981(3) 0.4692(2) 0.2192(2) 0.0516(7) Uani 1 1 d . . . . .
H36A H 1.0494 0.5065 0.2724 0.077 Uiso 1 1 calc GR . . . .
H36B H 1.0290 0.4929 0.1847 0.077 Uiso 1 1 calc GR . . . .
H36C H 1.0044 0.4050 0.2077 0.077 Uiso 1 1 calc GR . . . .
C37 C 0.8278(3) 0.60056(17) 0.23028(18) 0.0471(7) Uani 1 1 d . . . . .
H37A H 0.7422 0.6084 0.2279 0.071 Uiso 1 1 calc GR . . . .
H37B H 0.8550 0.6222 0.1936 0.071 Uiso 1 1 calc GR . . . .
H37C H 0.8858 0.6364 0.2821 0.071 Uiso 1 1 calc GR . . . .
C38 C 0.9461(3) 0.56996(19) 0.40638(17) 0.0501(7) Uani 1 1 d . . . . .
H38A H 1.0104 0.5821 0.3829 0.075 Uiso 1 1 calc GR . . . .
H38B H 0.9874 0.5780 0.4597 0.075 Uiso 1 1 calc GR . . . .
H38C H 0.8912 0.6131 0.4050 0.075 Uiso 1 1 calc GR . . . .
C39 C 0.7458(3) 0.4313(2) 0.41064(16) 0.0477(7) Uani 1 1 d . . . . .
H39A H 0.6916 0.4751 0.4136 0.071 Uiso 1 1 calc GR . . . .
H39B H 0.7987 0.4412 0.4624 0.071 Uiso 1 1 calc GR . . . .
H39C H 0.6932 0.3682 0.3864 0.071 Uiso 1 1 calc GR . . . .
C40 C 0.9576(3) 0.3693(2) 0.35715(18) 0.0585(9) Uani 1 1 d . . . . .
H40A H 0.9075 0.3056 0.3363 0.088 Uiso 1 1 calc GR . . . .
H40B H 1.0082 0.3851 0.4106 0.088 Uiso 1 1 calc GR . . . .
H40C H 1.0137 0.3753 0.3271 0.088 Uiso 1 1 calc GR . . . .
C55 C 0.8267(15) -0.102(2) 0.3312(16) 0.047(6) Uani 0.083(4) 1 d D U P A 2
H55A H 0.8379 -0.0589 0.3828 0.070 Uiso 0.083(4) 1 calc GR . P A 2
H55B H 0.8821 -0.0750 0.3087 0.070 Uiso 0.083(4) 1 calc GR . P A 2
H55C H 0.8481 -0.1595 0.3342 0.070 Uiso 0.083(4) 1 calc GR . P A 2
C56 C 0.610(2) -0.1741(17) 0.3166(16) 0.037(6) Uani 0.083(4) 1 d D U P A 2
H56A H 0.5206 -0.1890 0.2866 0.055 Uiso 0.083(4) 1 calc GR . P A 2
H56B H 0.6226 -0.1344 0.3696 0.055 Uiso 0.083(4) 1 calc GR . P A 2
H56C H 0.6364 -0.2311 0.3158 0.055 Uiso 0.083(4) 1 calc GR . P A 2
C57 C 0.671(3) -0.1952(17) 0.2020(10) 0.045(6) Uani 0.083(4) 1 d D U P A 2
H57A H 0.7254 -0.1701 0.1775 0.067 Uiso 0.083(4) 1 calc GR . P A 2
H57B H 0.5828 -0.2104 0.1703 0.067 Uiso 0.083(4) 1 calc GR . P A 2
H57C H 0.6942 -0.2510 0.2075 0.067 Uiso 0.083(4) 1 calc GR . P A 2
C41 C 0.2366(2) 0.81957(16) 0.47358(14) 0.0325(5) Uani 1 1 d . . . . .
C42 C 0.1431(3) 0.78882(19) 0.40277(16) 0.0437(6) Uani 1 1 d . . . . .
H42 H 0.0616 0.7564 0.3968 0.052 Uiso 1 1 calc R . . . .
C43 C 0.1660(3) 0.8042(2) 0.34109(16) 0.0463(7) Uani 1 1 d . . . . .
H43 H 0.1007 0.7817 0.2931 0.056 Uiso 1 1 calc R . . . .
C44 C 0.2828(3) 0.85213(18) 0.34857(16) 0.0405(6) Uani 1 1 d . . . . .
H44 H 0.2989 0.8625 0.3060 0.049 Uiso 1 1 calc R . . . .
C45 C 0.3767(2) 0.88500(17) 0.41901(16) 0.0377(6) Uani 1 1 d . . . . .
H45 H 0.4571 0.9194 0.4251 0.045 Uiso 1 1 calc R . . . .
C46 C 0.3542(2) 0.86807(16) 0.48041(14) 0.0311(5) Uani 1 1 d . . . . .
H46 H 0.4201 0.8899 0.5281 0.037 Uiso 1 1 calc R . . . .
C47 C 0.2132(3) 0.8000(2) 0.54048(16) 0.0486(7) Uani 1 1 d . . . . .
H47A H 0.2806 0.7740 0.5625 0.073 Uiso 1 1 calc GR . . . .
H47B H 0.1317 0.7560 0.5230 0.073 Uiso 1 1 calc GR . . . .
H47C H 0.2121 0.8575 0.5795 0.073 Uiso 1 1 calc GR . . . .
C48 C 0.1161(4) -0.2702(3) 0.1116(2) 0.0655(9) Uani 1 1 d . . . . .
C49 C 0.2338(3) -0.2251(3) 0.1160(2) 0.0653(10) Uani 1 1 d . . . . .
H49 H 0.2901 -0.2606 0.0995 0.078 Uiso 1 1 calc R . . . .
C50 C 0.2709(3) -0.1321(3) 0.1432(2) 0.0696(11) Uani 1 1 d . . . . .
H50 H 0.3515 -0.1031 0.1447 0.083 Uiso 1 1 calc R . . . .
C51 C 0.1904(3) -0.0789(3) 0.16900(18) 0.0628(9) Uani 1 1 d . . . . .
H51 H 0.2161 -0.0136 0.1882 0.075 Uiso 1 1 calc R . . . .
C52 C 0.0764(3) -0.1202(3) 0.16663(18) 0.0608(9) Uani 1 1 d . . . . .
H52 H 0.0218 -0.0840 0.1847 0.073 Uiso 1 1 calc R . . . .
C53 C 0.0372(3) -0.2182(3) 0.13708(19) 0.0592(9) Uani 1 1 d . . . . .
H53 H -0.0436 -0.2474 0.1351 0.071 Uiso 1 1 calc R . . . .
C54 C 0.0756(5) -0.3727(3) 0.0808(3) 0.1028(17) Uani 1 1 d . . . . .
H54A H 0.0048 -0.3914 0.0975 0.154 Uiso 1 1 calc GR . . . .
H54B H 0.1463 -0.3979 0.1001 0.154 Uiso 1 1 calc GR . . . .
H54C H 0.0490 -0.3962 0.0247 0.154 Uiso 1 1 calc GR . . . .


_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 Si1 3.3952(7) . ?
Yb1 Si2 3.4275(7) . ?
Yb1 Si3 3.4871(7) . ?
Yb1 Si4 3.3287(7) . ?
Yb1 N1 2.3471(16) . ?
Yb1 N3 2.3926(19) . ?
Yb1 N7 2.3850(19) . ?
Yb1 N10 2.1997(18) . ?
Yb1 N11 2.1882(18) . ?
Si1 N11 1.7310(19) . ?
Si1 C29 1.877(3) . ?
Si1 C30 1.876(3) . ?
Si1 C31 1.865(3) . ?
Si2 N11 1.735(2) . ?
Si2 C32 1.878(3) . ?
Si2 C33 1.882(3) . ?
Si2 C34 1.881(3) . ?
Si3 N10 1.730(2) . ?
Si3 C35 1.887(3) . ?
Si3 C36 1.881(3) . ?
Si3 C37 1.881(3) . ?
Si4 N10 1.724(2) . ?
Si4 C38 1.870(3) . ?
Si4 C39 1.880(3) . ?
Si4 C40 1.876(3) . ?
N1 C1 1.403(3) . ?
N1 C15 1.401(3) . ?
N2 N5 1.325(3) . ?
N2 C11 1.341(3) . ?
N3 N4 1.335(2) . ?
N3 C11 1.352(3) . ?
N4 N5 1.304(3) . ?
N5 C12 1.492(3) . ?
N6 N9 1.334(2) . ?
N6 C25 1.337(3) . ?
N7 N8 1.334(2) . ?
N7 C25 1.354(3) . ?
N8 N9 1.300(3) . ?
N9 C26 1.484(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.421(3) . ?
C2 C3 1.400(3) . ?
C2 C11 1.451(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(3) . ?
C4 C5 1.389(3) . ?
C4 C7 1.534(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C20 1.440(3) . ?
C7 C8 1.529(3) . ?
C7 C9 1.532(3) . ?
C7 C10 1.533(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.476(5) . ?
C12 C14 1.514(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.414(3) . ?
C15 C20 1.420(3) . ?
C16 C17 1.400(3) . ?
C16 C25 1.454(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(3) . ?
C18 C19 1.396(3) . ?
C18 C21 1.534(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(3) . ?
C21 C22 1.525(4) . ?
C21 C23 1.524(4) . ?
C21 C24 1.523(3) . ?
C21 C55 1.521(13) . ?
C21 C56 1.547(13) . ?
C21 C57 1.539(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.466(4) . ?
C26 C28 1.463(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C41 C42 1.390(4) . ?
C41 C46 1.391(3) . ?
C41 C47 1.507(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(4) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.387(5) . ?
C48 C53 1.367(5) . ?
C48 C54 1.491(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.353(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.344(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.426(5) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Yb1 Si2 51.931(17) . . ?
Si1 Yb1 Si3 110.280(17) . . ?
Si2 Yb1 Si3 87.375(18) . . ?
Si4 Yb1 Si1 157.831(18) . . ?
Si4 Yb1 Si2 128.851(17) . . ?
Si4 Yb1 Si3 51.480(18) . . ?
N1 Yb1 Si1 95.20(4) . . ?
N1 Yb1 Si2 128.41(4) . . ?
N1 Yb1 Si3 144.22(4) . . ?
N1 Yb1 Si4 96.91(4) . . ?
N1 Yb1 N3 78.79(6) . . ?
N1 Yb1 N7 77.91(6) . . ?
N3 Yb1 Si1 112.77(5) . . ?
N3 Yb1 Si2 80.45(5) . . ?
N3 Yb1 Si3 111.64(5) . . ?
N3 Yb1 Si4 87.82(5) . . ?
N7 Yb1 Si1 80.68(5) . . ?
N7 Yb1 Si2 123.50(5) . . ?
N7 Yb1 Si3 81.81(4) . . ?
N7 Yb1 Si4 83.79(5) . . ?
N7 Yb1 N3 154.06(6) . . ?
N10 Yb1 Si1 134.20(5) . . ?
N10 Yb1 Si2 105.21(5) . . ?
N10 Yb1 Si3 24.07(5) . . ?
N10 Yb1 Si4 27.86(5) . . ?
N10 Yb1 N1 124.19(6) . . ?
N10 Yb1 N3 98.35(7) . . ?
N10 Yb1 N7 85.49(7) . . ?
N11 Yb1 Si1 26.31(5) . . ?
N11 Yb1 Si2 25.62(5) . . ?
N11 Yb1 Si3 99.65(5) . . ?
N11 Yb1 Si4 149.67(5) . . ?
N11 Yb1 N1 113.40(6) . . ?
N11 Yb1 N3 96.69(7) . . ?
N11 Yb1 N7 102.93(7) . . ?
N11 Yb1 N10 122.21(7) . . ?
N11 Si1 Yb1 34.08(6) . . ?
N11 Si1 C29 112.34(11) . . ?
N11 Si1 C30 114.17(11) . . ?
N11 Si1 C31 111.42(11) . . ?
C29 Si1 Yb1 82.50(8) . . ?
C30 Si1 Yb1 140.59(9) . . ?
C30 Si1 C29 103.33(12) . . ?
C31 Si1 Yb1 107.62(9) . . ?
C31 Si1 C29 107.55(14) . . ?
C31 Si1 C30 107.49(12) . . ?
N11 Si2 Yb1 33.05(6) . . ?
N11 Si2 C32 111.41(12) . . ?
N11 Si2 C33 114.36(12) . . ?
N11 Si2 C34 111.98(12) . . ?
C32 Si2 Yb1 112.81(11) . . ?
C32 Si2 C33 108.02(16) . . ?
C32 Si2 C34 106.72(15) . . ?
C33 Si2 Yb1 135.59(11) . . ?
C34 Si2 Yb1 80.73(9) . . ?
C34 Si2 C33 103.81(13) . . ?
N10 Si3 Yb1 31.25(6) . . ?
N10 Si3 C35 112.79(11) . . ?
N10 Si3 C36 113.54(12) . . ?
N10 Si3 C37 112.25(12) . . ?
C35 Si3 Yb1 81.63(8) . . ?
C36 Si3 Yb1 127.15(10) . . ?
C36 Si3 C35 104.72(14) . . ?
C36 Si3 C37 105.87(14) . . ?
C37 Si3 Yb1 122.53(10) . . ?
C37 Si3 C35 107.05(13) . . ?
N10 Si4 Yb1 36.60(6) . . ?
N10 Si4 C38 114.55(12) . . ?
N10 Si4 C39 111.28(11) . . ?
N10 Si4 C40 112.07(12) . . ?
C38 Si4 Yb1 144.83(11) . . ?
C38 Si4 C39 104.50(14) . . ?
C38 Si4 C40 107.96(15) . . ?
C39 Si4 Yb1 80.54(9) . . ?
C40 Si4 Yb1 103.78(10) . . ?
C40 Si4 C39 105.85(16) . . ?
C1 N1 Yb1 126.80(13) . . ?
C15 N1 Yb1 128.77(13) . . ?
C15 N1 C1 103.70(16) . . ?
N5 N2 C11 101.64(19) . . ?
N4 N3 Yb1 121.52(15) . . ?
N4 N3 C11 106.88(18) . . ?
C11 N3 Yb1 131.60(14) . . ?
N5 N4 N3 105.07(18) . . ?
N2 N5 C12 121.7(2) . . ?
N4 N5 N2 115.35(18) . . ?
N4 N5 C12 122.8(2) . . ?
N9 N6 C25 101.80(17) . . ?
N8 N7 Yb1 118.58(14) . . ?
N8 N7 C25 107.02(18) . . ?
C25 N7 Yb1 134.00(14) . . ?
N9 N8 N7 105.25(17) . . ?
N6 N9 C26 123.06(19) . . ?
N8 N9 N6 115.00(18) . . ?
N8 N9 C26 121.91(19) . . ?
Si3 N10 Yb1 124.68(10) . . ?
Si4 N10 Yb1 115.53(10) . . ?
Si4 N10 Si3 118.19(11) . . ?
Si1 N11 Yb1 119.61(10) . . ?
Si1 N11 Si2 119.05(11) . . ?
Si2 N11 Yb1 121.33(10) . . ?
N1 C1 C2 130.62(18) . . ?
N1 C1 C6 112.56(17) . . ?
C2 C1 C6 116.79(18) . . ?
C1 C2 C11 123.55(19) . . ?
C3 C2 C1 119.07(19) . . ?
C3 C2 C11 117.22(19) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.7(2) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C7 119.56(19) . . ?
C5 C4 C3 117.34(19) . . ?
C5 C4 C7 123.09(19) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.28(19) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C20 105.48(17) . . ?
C5 C6 C1 122.71(19) . . ?
C5 C6 C20 131.81(19) . . ?
C8 C7 C4 112.22(19) . . ?
C8 C7 C9 107.8(2) . . ?
C8 C7 C10 108.4(2) . . ?
C9 C7 C4 108.51(19) . . ?
C9 C7 C10 109.6(2) . . ?
C10 C7 C4 110.32(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 N3 111.07(19) . . ?
N2 C11 C2 123.5(2) . . ?
N3 C11 C2 125.36(19) . . ?
N5 C12 H12 107.3 . . ?
N5 C12 C14 107.7(2) . . ?
C13 C12 N5 109.4(2) . . ?
C13 C12 H12 107.3 . . ?
C13 C12 C14 117.4(4) . . ?
C14 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 130.75(18) . . ?
N1 C15 C20 112.48(17) . . ?
C16 C15 C20 116.77(18) . . ?
C15 C16 C25 123.12(18) . . ?
C17 C16 C15 119.22(18) . . ?
C17 C16 C25 117.66(18) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 C16 123.71(19) . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 116.97(18) . . ?
C17 C18 C21 122.47(19) . . ?
C19 C18 C21 120.53(18) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.66(18) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C6 105.75(17) . . ?
C19 C20 C6 131.60(19) . . ?
C19 C20 C15 122.58(19) . . ?
C18 C21 C56 115.3(10) . . ?
C18 C21 C57 108.9(12) . . ?
C22 C21 C18 108.5(2) . . ?
C23 C21 C18 109.8(2) . . ?
C23 C21 C22 109.7(2) . . ?
C24 C21 C18 112.29(18) . . ?
C24 C21 C22 107.9(2) . . ?
C24 C21 C23 108.7(2) . . ?
C55 C21 C18 112.6(12) . . ?
C55 C21 C56 106.3(13) . . ?
C55 C21 C57 109.2(15) . . ?
C57 C21 C56 104.2(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 N7 110.93(18) . . ?
N6 C25 C16 124.42(19) . . ?
N7 C25 C16 124.64(19) . . ?
N9 C26 H26 106.8 . . ?
C27 C26 N9 108.2(2) . . ?
C27 C26 H26 106.8 . . ?
C28 C26 N9 109.9(2) . . ?
C28 C26 H26 106.8 . . ?
C28 C26 C27 117.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 C55 H55A 109.5 . . ?
C21 C55 H55B 109.5 . . ?
C21 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C21 C56 H56A 109.5 . . ?
C21 C56 H56B 109.5 . . ?
C21 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C21 C57 H57A 109.5 . . ?
C21 C57 H57B 109.5 . . ?
C21 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C42 C41 C46 117.5(2) . . ?
C42 C41 C47 121.7(2) . . ?
C46 C41 C47 120.8(2) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(2) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.1(2) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.0(2) . . ?
C45 C46 H46 119.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C54 121.6(4) . . ?
C53 C48 C49 118.4(4) . . ?
C53 C48 C54 120.0(4) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 122.0(4) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(3) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.9(4) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 C52 119.8(3) . . ?
C48 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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

data_lg05133b_sq
_database_code_depnum_ccdc_archive 'CCDC 1853588'
_audit_update_record             
;
2018-10-02 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_vrf_PLAT211_lg05133b_sq         
;
RESPONSE: The atoms described here, and below (C83, C82 and C84) are
part of a disordered t-Bu group. The atoms in question have already been
modeled across two sites. Further modeling as more partial occupancy 
atoms does not yield new or meangingful information. Applying mild
restraints to the displacement parameters did not improve this either.
We elected to not further model this disorder.
;

_vrf_PLAT213_lg05133b_sq         
;
RESPONSE: See above.
;

_vrf_FORMU01_lg05133b_sq         
;
RESPONSE: The alerts due to inconsistencies with the chemical formula
are due to the inclusion of solvent that was accounted for by the SQUEEZE
routine. One, 2/3 occupancy toluene has been modeled. Residual solvent 
equating to 0.2 of a toluene per asymmetric unit has been masked.
SQUEEZE details are at the end of this CIF.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H108 N27 Y, 0.87(C7 H8)'
_chemical_formula_sum            'C90.09 H114.96 N27 Y'
_chemical_formula_weight         1665.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.2178(14)
_cell_length_b                   16.7410(7)
_cell_length_c                   31.6549(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.2743(13)
_cell_angle_gamma                90
_cell_volume                     18754.3(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9697
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.86

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             7068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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 Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33

_diffrn_reflns_number            214690
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         26.043
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18490
_reflns_number_gt                14775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

Data were SQUEEZEd for residual solvent electron density that 
could not be reliably modeled. Solvent contribution details are 
provided at the end of this file. There are four void volumes, 
each of 250 Å³ with 40 e⁻ per void. This correlates to
0.2 toluene per asymmetric unit. This value has been added
to the chemical formula.
;

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+31.3309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18490
_refine_ls_number_parameters     1203
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.30312(2) 0.59331(2) 0.36153(2) 0.01700(7) Uani 1 1 d . . . . .
N1 N 0.33670(5) 0.71496(11) 0.39235(6) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.30492(5) 0.68965(12) 0.30028(6) 0.0219(4) Uani 1 1 d . . . . .
N3 N 0.28118(6) 0.68416(12) 0.26196(6) 0.0256(4) Uani 1 1 d . . . . .
N4 N 0.29417(6) 0.73402(12) 0.23675(6) 0.0259(4) Uani 1 1 d . . . . .
N5 N 0.32540(6) 0.77295(12) 0.25555(7) 0.0273(5) Uani 1 1 d . . . . .
N6 N 0.27606(5) 0.64173(11) 0.42484(6) 0.0205(4) Uani 1 1 d . . . . .
N7 N 0.24202(5) 0.62223(12) 0.43057(6) 0.0225(4) Uani 1 1 d . . . . .
N8 N 0.24225(5) 0.63866(11) 0.47115(6) 0.0210(4) Uani 1 1 d . . . . .
N9 N 0.27471(5) 0.66932(11) 0.49308(6) 0.0211(4) Uani 1 1 d . . . . .
N10 N 0.36353(5) 0.56524(11) 0.34691(6) 0.0189(4) Uani 1 1 d . . . . .
N11 N 0.34154(5) 0.53788(11) 0.42940(6) 0.0183(4) Uani 1 1 d . . . . .
N12 N 0.32659(5) 0.50821(11) 0.46101(6) 0.0196(4) Uani 1 1 d . . . . .
N13 N 0.35509(5) 0.49940(11) 0.49379(6) 0.0212(4) Uani 1 1 d . . . . .
N14 N 0.38860(5) 0.52058(12) 0.48644(6) 0.0226(4) Uani 1 1 d . . . . .
N15 N 0.29136(5) 0.52244(12) 0.29085(6) 0.0221(4) Uani 1 1 d . . . . .
N16 N 0.25810(6) 0.48997(13) 0.27423(6) 0.0276(5) Uani 1 1 d . . . . .
N17 N 0.26022(6) 0.46701(14) 0.23520(7) 0.0313(5) Uani 1 1 d . . . . .
N18 N 0.29338(6) 0.48205(13) 0.22469(7) 0.0303(5) Uani 1 1 d . . . . .
N19 N 0.26864(5) 0.46996(11) 0.37120(6) 0.0209(4) Uani 1 1 d . . . . .
N20 N 0.23667(5) 0.63420(12) 0.33242(6) 0.0254(4) Uani 1 1 d . . . . .
N21 N 0.22689(7) 0.70285(15) 0.31201(9) 0.0450(7) Uani 1 1 d . . . . .
N22 N 0.18924(9) 0.6953(2) 0.29616(14) 0.0337(9) Uani 0.775(6) 1 d . . P A 1
N23 N 0.17380(11) 0.6290(3) 0.30749(15) 0.0352(10) Uani 0.775(6) 1 d . . P A 1
N22A N 0.1968(3) 0.7271(8) 0.3193(5) 0.033(3) Uani 0.225(6) 1 d . . P A 2
N23A N 0.1777(4) 0.6611(10) 0.3265(5) 0.040(4) Uani 0.225(6) 1 d . . P A 2
N24 N 0.34240(6) 0.38184(13) 0.32762(7) 0.0323(5) Uani 1 1 d . . . . .
N25 N 0.37593(7) 0.38839(14) 0.31803(9) 0.0396(6) Uani 1 1 d . . . . .
N26 N 0.40044(7) 0.39195(14) 0.35529(9) 0.0416(6) Uani 1 1 d . . . . .
N27 N 0.38493(7) 0.38837(13) 0.38979(8) 0.0382(6) Uani 1 1 d . . . . .
C1 C 0.36329(6) 0.75440(13) 0.37391(8) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.36291(6) 0.76823(14) 0.32998(8) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.39277(7) 0.80946(15) 0.31908(8) 0.0295(6) Uani 1 1 d . . . . .
H3A H 0.392306 0.818315 0.289323 0.035 Uiso 1 1 calc R U . . .
C4 C 0.42357(7) 0.83873(16) 0.34965(9) 0.0313(6) Uani 1 1 d . . . . .
C5 C 0.42370(7) 0.82571(15) 0.39298(9) 0.0297(6) Uani 1 1 d . . . . .
H5A H 0.444143 0.844912 0.414542 0.036 Uiso 1 1 calc R U . . .
C6 C 0.39409(7) 0.78469(14) 0.40515(8) 0.0251(5) Uani 1 1 d . . . . .
C7 C 0.38599(7) 0.76397(14) 0.44630(8) 0.0241(5) Uani 1 1 d . . . . .
C8 C 0.40577(7) 0.77307(15) 0.48882(8) 0.0275(5) Uani 1 1 d . . . . .
H8A H 0.429642 0.799032 0.494563 0.033 Uiso 1 1 calc R U . . .
C9 C 0.39090(7) 0.74450(15) 0.52297(8) 0.0274(5) Uani 1 1 d . . . . .
C10 C 0.35482(7) 0.71002(14) 0.51297(8) 0.0233(5) Uani 1 1 d . . . . .
H10A H 0.343896 0.692338 0.536077 0.028 Uiso 1 1 calc R U . . .
C11 C 0.33418(6) 0.70038(13) 0.47079(7) 0.0205(5) Uani 1 1 d . . . . .
C12 C 0.35063(6) 0.72406(13) 0.43639(7) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.45491(8) 0.8836(2) 0.33354(10) 0.0443(7) Uani 1 1 d . . . . .
C14 C 0.43754(10) 0.9533(2) 0.30460(12) 0.0624(10) Uani 1 1 d . . . . .
H14A H 0.425016 0.989954 0.321224 0.094 Uiso 1 1 calc R U . . .
H14B H 0.418997 0.932639 0.279863 0.094 Uiso 1 1 calc R U . . .
H14C H 0.457501 0.981871 0.294216 0.094 Uiso 1 1 calc R U . . .
C15 C 0.47447(9) 0.8257(3) 0.30769(12) 0.0638(10) Uani 1 1 d . . . . .
H15A H 0.485608 0.781393 0.326387 0.096 Uiso 1 1 calc R U . . .
H15B H 0.494401 0.853943 0.297108 0.096 Uiso 1 1 calc R U . . .
H15C H 0.455883 0.804640 0.283097 0.096 Uiso 1 1 calc R U . . .
C16 C 0.48430(9) 0.9180(2) 0.37110(11) 0.0563(9) Uani 1 1 d . . . . .
H16A H 0.471698 0.952343 0.388793 0.084 Uiso 1 1 calc R U . . .
H16B H 0.502794 0.949540 0.359681 0.084 Uiso 1 1 calc R U . . .
H16C H 0.497221 0.874287 0.388873 0.084 Uiso 1 1 calc R U . . .
C17 C 0.41235(8) 0.74749(17) 0.57032(8) 0.0353(6) Uani 1 1 d . . . . .
C18 C 0.44948(10) 0.7935(2) 0.57572(10) 0.0601(10) Uani 1 1 d . . . . .
H18A H 0.444275 0.848426 0.565461 0.090 Uiso 1 1 calc R U . . .
H18B H 0.465816 0.767417 0.558851 0.090 Uiso 1 1 calc R U . . .
H18C H 0.462168 0.794193 0.606324 0.090 Uiso 1 1 calc R U . . .
C19 C 0.42064(11) 0.6624(2) 0.58661(11) 0.0589(10) Uani 1 1 d . . . . .
H19A H 0.396820 0.633231 0.584291 0.088 Uiso 1 1 calc R U . . .
H19B H 0.434186 0.663583 0.616897 0.088 Uiso 1 1 calc R U . . .
H19C H 0.436231 0.635523 0.569120 0.088 Uiso 1 1 calc R U . . .
C20 C 0.38833(10) 0.7904(2) 0.59793(10) 0.0554(9) Uani 1 1 d . . . . .
H20A H 0.364552 0.761416 0.596193 0.083 Uiso 1 1 calc R U . . .
H20B H 0.382905 0.844962 0.587143 0.083 Uiso 1 1 calc R U . . .
H20C H 0.402217 0.792271 0.628079 0.083 Uiso 1 1 calc R U . . .
C21 C 0.33163(7) 0.74364(14) 0.29582(8) 0.0228(5) Uani 1 1 d . . . . .
C22 C 0.27656(7) 0.74306(16) 0.19038(8) 0.0303(6) Uani 1 1 d . . . . .
H22A H 0.280826 0.798973 0.181383 0.036 Uiso 1 1 calc R U . . .
C23 C 0.29625(9) 0.6863(2) 0.16517(9) 0.0467(8) Uani 1 1 d . . . . .
H23A H 0.323489 0.696826 0.172148 0.070 Uiso 1 1 calc R U . . .
H23B H 0.286475 0.694277 0.134133 0.070 Uiso 1 1 calc R U . . .
H23C H 0.291531 0.631142 0.172900 0.070 Uiso 1 1 calc R U . . .
C24 C 0.23454(8) 0.7290(2) 0.18382(9) 0.0411(7) Uani 1 1 d . . . . .
H24A H 0.223599 0.768233 0.200628 0.062 Uiso 1 1 calc R U . . .
H24B H 0.229952 0.675027 0.193473 0.062 Uiso 1 1 calc R U . . .
H24C H 0.222805 0.734770 0.153086 0.062 Uiso 1 1 calc R U . . .
C25 C 0.29556(6) 0.67044(13) 0.46309(7) 0.0194(5) Uani 1 1 d . . . . .
C26 C 0.20803(7) 0.63045(14) 0.48962(8) 0.0248(5) Uani 1 1 d . . . . .
H26A H 0.193340 0.681343 0.484083 0.030 Uiso 1 1 calc R U . . .
C27 C 0.18376(8) 0.56402(18) 0.46635(10) 0.0410(7) Uani 1 1 d . . . . .
H27A H 0.177194 0.575775 0.435326 0.062 Uiso 1 1 calc R U . . .
H27B H 0.160607 0.559621 0.477540 0.062 Uiso 1 1 calc R U . . .
H27C H 0.197717 0.513525 0.471068 0.062 Uiso 1 1 calc R U . . .
C28 C 0.21921(8) 0.61837(17) 0.53797(8) 0.0327(6) Uani 1 1 d . . . . .
H28A H 0.235387 0.662652 0.551026 0.049 Uiso 1 1 calc R U . . .
H28B H 0.233035 0.567931 0.544166 0.049 Uiso 1 1 calc R U . . .
H28C H 0.196472 0.616710 0.550085 0.049 Uiso 1 1 calc R U . . .
C29 C 0.39719(6) 0.58195(13) 0.37582(7) 0.0193(5) Uani 1 1 d . . . . .
C30 C 0.40610(6) 0.57529(14) 0.42105(7) 0.0202(5) Uani 1 1 d . . . . .
C31 C 0.44274(7) 0.59374(15) 0.44325(8) 0.0243(5) Uani 1 1 d . . . . .
H31A H 0.448461 0.589760 0.473892 0.029 Uiso 1 1 calc R U . . .
C32 C 0.47132(7) 0.61773(16) 0.42260(8) 0.0273(5) Uani 1 1 d . . . . .
C33 C 0.46264(7) 0.62162(15) 0.37758(8) 0.0254(5) Uani 1 1 d . . . . .
H33A H 0.481574 0.636878 0.362502 0.030 Uiso 1 1 calc R U . . .
C34 C 0.42663(6) 0.60342(14) 0.35467(7) 0.0216(5) Uani 1 1 d . . . . .
C35 C 0.41063(6) 0.59434(14) 0.30905(7) 0.0218(5) Uani 1 1 d . . . . .
C36 C 0.42607(7) 0.59899(15) 0.27274(8) 0.0252(5) Uani 1 1 d . . . . .
H36A H 0.451412 0.616477 0.275372 0.030 Uiso 1 1 calc R U . . .
C37 C 0.40457(7) 0.57808(15) 0.23224(8) 0.0257(5) Uani 1 1 d . . . . .
C38 C 0.36749(7) 0.55280(15) 0.22988(7) 0.0246(5) Uani 1 1 d . . . . .
H38A H 0.352808 0.537839 0.202457 0.030 Uiso 1 1 calc R U . . .
C39 C 0.35086(6) 0.54836(14) 0.26569(7) 0.0218(5) Uani 1 1 d . . . . .
C40 C 0.37261(6) 0.56960(14) 0.30661(7) 0.0208(5) Uani 1 1 d . . . . .
C41 C 0.51136(7) 0.6350(2) 0.44804(9) 0.0417(7) Uani 1 1 d . . . . .
C42 C 0.51572(11) 0.6301(3) 0.49595(12) 0.0406(12) Uani 0.717(6) 1 d . . P B 1
H42A H 0.508851 0.576402 0.503894 0.061 Uiso 0.717(6) 1 calc R U P B 1
H42B H 0.499135 0.669477 0.505396 0.061 Uiso 0.717(6) 1 calc R U P B 1
H42C H 0.542026 0.641257 0.510014 0.061 Uiso 0.717(6) 1 calc R U P B 1
C43 C 0.52535(19) 0.7105(4) 0.4338(2) 0.0509(16) Uani 0.717(6) 1 d . . P B 1
H43A H 0.523199 0.709137 0.402436 0.076 Uiso 0.717(6) 1 calc R U P B 1
H43B H 0.551889 0.717778 0.448223 0.076 Uiso 0.717(6) 1 calc R U P B 1
H43C H 0.510314 0.754896 0.441287 0.076 Uiso 0.717(6) 1 calc R U P B 1
C44 C 0.53701(10) 0.5631(3) 0.43562(13) 0.0427(12) Uani 0.717(6) 1 d . . P B 1
H44A H 0.535914 0.563820 0.404422 0.064 Uiso 0.717(6) 1 calc R U P B 1
H44B H 0.527388 0.511882 0.443707 0.064 Uiso 0.717(6) 1 calc R U P B 1
H44C H 0.563233 0.570115 0.451216 0.064 Uiso 0.717(6) 1 calc R U P B 1
C42A C 0.5363(5) 0.6802(15) 0.4235(6) 0.068(6) Uani 0.283(6) 1 d . . P B 2
H42D H 0.546712 0.642913 0.405124 0.103 Uiso 0.283(6) 1 calc R U P B 2
H42E H 0.557034 0.705680 0.443978 0.103 Uiso 0.283(6) 1 calc R U P B 2
H42F H 0.521345 0.721122 0.405344 0.103 Uiso 0.283(6) 1 calc R U P B 2
C43A C 0.5276(3) 0.5813(7) 0.4792(4) 0.048(3) Uani 0.283(6) 1 d . . P B 2
H43D H 0.535230 0.533417 0.465337 0.072 Uiso 0.283(6) 1 calc R U P B 2
H43E H 0.509394 0.566471 0.496683 0.072 Uiso 0.283(6) 1 calc R U P B 2
H43F H 0.549929 0.605475 0.497784 0.072 Uiso 0.283(6) 1 calc R U P B 2
C44A C 0.5041(3) 0.7204(6) 0.4811(3) 0.040(3) Uani 0.283(6) 1 d . . P B 2
H44D H 0.492072 0.763796 0.462307 0.060 Uiso 0.283(6) 1 calc R U P B 2
H44E H 0.528485 0.738555 0.498004 0.060 Uiso 0.283(6) 1 calc R U P B 2
H44F H 0.487730 0.704647 0.500669 0.060 Uiso 0.283(6) 1 calc R U P B 2
C45 C 0.42260(7) 0.57905(18) 0.19257(8) 0.0326(6) Uani 1 1 d . . . . .
C46 C 0.44481(11) 0.6572(3) 0.19159(10) 0.0628(10) Uani 1 1 d . . . . .
H46A H 0.428006 0.702864 0.192191 0.094 Uiso 1 1 calc R U . . .
H46B H 0.454739 0.659101 0.165123 0.094 Uiso 1 1 calc R U . . .
H46C H 0.465821 0.659331 0.216832 0.094 Uiso 1 1 calc R U . . .
C47 C 0.39346(9) 0.5748(3) 0.15058(9) 0.0566(10) Uani 1 1 d . . . . .
H47A H 0.380077 0.523647 0.148896 0.085 Uiso 1 1 calc R U . . .
H47B H 0.406086 0.579351 0.126197 0.085 Uiso 1 1 calc R U . . .
H47C H 0.375360 0.618666 0.149440 0.085 Uiso 1 1 calc R U . . .
C48 C 0.44970(12) 0.5090(3) 0.19564(11) 0.0700(12) Uani 1 1 d . . . . .
H48A H 0.435422 0.458832 0.193174 0.105 Uiso 1 1 calc R U . . .
H48B H 0.467683 0.510541 0.223542 0.105 Uiso 1 1 calc R U . . .
H48C H 0.463470 0.512291 0.172189 0.105 Uiso 1 1 calc R U . . .
C49 C 0.37924(6) 0.54516(13) 0.44531(7) 0.0190(5) Uani 1 1 d . . . . .
C50 C 0.35093(7) 0.46337(14) 0.53508(7) 0.0249(5) Uani 1 1 d . . . . .
H50A H 0.373589 0.477937 0.557821 0.030 Uiso 1 1 calc R U . . .
C51 C 0.31608(9) 0.49666(19) 0.54830(10) 0.0470(8) Uani 1 1 d . . . . .
H51A H 0.317935 0.555000 0.550237 0.070 Uiso 1 1 calc R U . . .
H51B H 0.314303 0.474731 0.576506 0.070 Uiso 1 1 calc R U . . .
H51C H 0.293511 0.481745 0.526707 0.070 Uiso 1 1 calc R U . . .
C52 C 0.34980(9) 0.37345(16) 0.53032(9) 0.0359(6) Uani 1 1 d . . . . .
H52A H 0.372380 0.355262 0.520696 0.054 Uiso 1 1 calc R U . . .
H52B H 0.327183 0.357943 0.508942 0.054 Uiso 1 1 calc R U . . .
H52C H 0.349092 0.348870 0.558235 0.054 Uiso 1 1 calc R U . . .
C53 C 0.31248(7) 0.51760(14) 0.26040(7) 0.0229(5) Uani 1 1 d . . . . .
C54 C 0.22802(8) 0.4246(2) 0.20680(9) 0.0435(7) Uani 1 1 d . . . . .
H54A H 0.227349 0.369878 0.219322 0.052 Uiso 1 1 calc R U . . .
C55 C 0.23576(14) 0.4131(3) 0.16247(12) 0.0982(19) Uani 1 1 d . . . . .
H55A H 0.218085 0.373695 0.146613 0.147 Uiso 1 1 calc R U . . .
H55B H 0.261722 0.394074 0.164950 0.147 Uiso 1 1 calc R U . . .
H55C H 0.232529 0.464073 0.146884 0.147 Uiso 1 1 calc R U . . .
C56 C 0.19209(10) 0.4641(3) 0.21071(17) 0.0876(15) Uani 1 1 d . . . . .
H56A H 0.190460 0.466031 0.241205 0.131 Uiso 1 1 calc R U . . .
H56B H 0.170645 0.433754 0.194269 0.131 Uiso 1 1 calc R U . . .
H56C H 0.191503 0.518571 0.199239 0.131 Uiso 1 1 calc R U . . .
C57 C 0.28296(7) 0.39836(13) 0.39065(7) 0.0221(5) Uani 1 1 d . . . . .
C58 C 0.31877(7) 0.36182(14) 0.39511(8) 0.0265(5) Uani 1 1 d . . . . .
C59 C 0.32569(8) 0.29019(15) 0.41842(8) 0.0317(6) Uani 1 1 d . . . . .
H59A H 0.350312 0.267803 0.422684 0.038 Uiso 1 1 calc R U . . .
C60 C 0.29854(9) 0.24965(15) 0.43579(8) 0.0357(7) Uani 1 1 d . . . . .
C61 C 0.26273(8) 0.28206(14) 0.42837(8) 0.0318(6) Uani 1 1 d . . . . .
H61A H 0.243234 0.255297 0.438639 0.038 Uiso 1 1 calc R U . . .
C62 C 0.25492(7) 0.35416(14) 0.40580(7) 0.0252(5) Uani 1 1 d . . . . .
C63 C 0.22042(7) 0.39596(14) 0.39108(7) 0.0250(5) Uani 1 1 d . . . . .
C64 C 0.18335(7) 0.37537(16) 0.39136(8) 0.0303(6) Uani 1 1 d . . . . .
H64A H 0.178293 0.328078 0.405729 0.036 Uiso 1 1 calc R U . . .
C65 C 0.15388(7) 0.42280(17) 0.37104(8) 0.0328(6) Uani 1 1 d . . . . .
C66 C 0.16307(7) 0.49326(17) 0.35194(8) 0.0306(6) Uani 1 1 d . . . . .
H66A H 0.142991 0.527333 0.338580 0.037 Uiso 1 1 calc R U . . .
C67 C 0.20009(7) 0.51675(15) 0.35129(7) 0.0248(5) Uani 1 1 d . . . . .
C68 C 0.23021(6) 0.46607(14) 0.37031(7) 0.0213(5) Uani 1 1 d . . . . .
C69 C 0.30730(11) 0.16781(17) 0.45782(10) 0.0498(9) Uani 1 1 d . . . . .
C70 C 0.3106(2) 0.1050(4) 0.4215(2) 0.0349(15) Uiso 0.5 1 d . . P C 1
H70A H 0.331294 0.120335 0.407684 0.052 Uiso 0.5 1 calc R U P C 1
H70B H 0.286834 0.103787 0.399806 0.052 Uiso 0.5 1 calc R U P C 1
H70C H 0.315614 0.051934 0.434529 0.052 Uiso 0.5 1 calc R U P C 1
C71 C 0.26956(17) 0.1340(4) 0.4742(2) 0.0431(14) Uiso 0.5 1 d . . P C 1
H71A H 0.275176 0.081494 0.487680 0.065 Uiso 0.5 1 calc R U P C 1
H71B H 0.248336 0.129354 0.449296 0.065 Uiso 0.5 1 calc R U P C 1
H71C H 0.262902 0.171310 0.495246 0.065 Uiso 0.5 1 calc R U P C 1
C72 C 0.3374(2) 0.1654(5) 0.4920(2) 0.0556(18) Uiso 0.5 1 d . . P C 1
H72A H 0.360010 0.184934 0.482968 0.083 Uiso 0.5 1 calc R U P C 1
H72B H 0.341572 0.110238 0.502367 0.083 Uiso 0.5 1 calc R U P C 1
H72C H 0.332243 0.199189 0.515398 0.083 Uiso 0.5 1 calc R U P C 1
C70A C 0.2989(2) 0.1044(4) 0.4277(2) 0.0471(19) Uiso 0.5 1 d . . P C 2
H70D H 0.306150 0.053509 0.442487 0.071 Uiso 0.5 1 calc R U P C 2
H70E H 0.313066 0.111700 0.404812 0.071 Uiso 0.5 1 calc R U P C 2
H70F H 0.271784 0.104031 0.415002 0.071 Uiso 0.5 1 calc R U P C 2
C71A C 0.2911(2) 0.1666(5) 0.4969(2) 0.0582(18) Uiso 0.5 1 d . . P C 2
H71D H 0.263474 0.164758 0.488319 0.087 Uiso 0.5 1 calc R U P C 2
H71E H 0.298823 0.214925 0.513953 0.087 Uiso 0.5 1 calc R U P C 2
H71F H 0.300265 0.119380 0.514241 0.087 Uiso 0.5 1 calc R U P C 2
C72A C 0.35410(18) 0.1646(4) 0.4799(2) 0.0385(13) Uiso 0.5 1 d . . P C 2
H72D H 0.360150 0.114304 0.495664 0.058 Uiso 0.5 1 calc R U P C 2
H72E H 0.360860 0.209579 0.499879 0.058 Uiso 0.5 1 calc R U P C 2
H72F H 0.368416 0.168163 0.456943 0.058 Uiso 0.5 1 calc R U P C 2
C73 C 0.11209(8) 0.40233(19) 0.36831(10) 0.0429(7) Uani 1 1 d . . . . .
C74 C 0.10740(10) 0.3218(2) 0.39006(11) 0.0595(10) Uani 1 1 d . . . . .
H74A H 0.119620 0.279514 0.376516 0.089 Uiso 1 1 calc R U . . .
H74B H 0.080448 0.309629 0.386594 0.089 Uiso 1 1 calc R U . . .
H74C H 0.119139 0.324847 0.420906 0.089 Uiso 1 1 calc R U . . .
C75 C 0.09221(9) 0.3962(2) 0.32130(11) 0.0589(10) Uani 1 1 d . . . . .
H75A H 0.092783 0.448302 0.307306 0.088 Uiso 1 1 calc R U . . .
H75B H 0.065917 0.379916 0.319365 0.088 Uiso 1 1 calc R U . . .
H75C H 0.105049 0.356533 0.306770 0.088 Uiso 1 1 calc R U . . .
C76 C 0.09457(9) 0.4656(3) 0.39238(14) 0.0663(11) Uani 1 1 d . . . . .
H76A H 0.095663 0.517625 0.378487 0.099 Uiso 1 1 calc R U . . .
H76B H 0.108588 0.468287 0.422451 0.099 Uiso 1 1 calc R U . . .
H76C H 0.068166 0.451735 0.391713 0.099 Uiso 1 1 calc R U . . .
C77 C 0.34829(7) 0.38241(14) 0.37126(8) 0.0264(5) Uani 1 1 d . . . . .
C78 C 0.44177(9) 0.4001(2) 0.35847(17) 0.0674(12) Uani 1 1 d . . . . .
H78A H 0.449964 0.452492 0.372573 0.081 Uiso 0.782(10) 1 calc R U P D 1
H78B H 0.444064 0.455321 0.347241 0.081 Uiso 0.218(10) 1 calc R U P D 2
C79 C 0.46080(14) 0.3324(5) 0.3892(2) 0.086(2) Uani 0.782(10) 1 d . . P D 1
H79A H 0.451572 0.334181 0.416110 0.129 Uiso 0.782(10) 1 calc R U P D 1
H79B H 0.488266 0.339772 0.395638 0.129 Uiso 0.782(10) 1 calc R U P D 1
H79C H 0.454537 0.280499 0.375131 0.129 Uiso 0.782(10) 1 calc R U P D 1
C80 C 0.45180(15) 0.3990(4) 0.3173(2) 0.076(2) Uani 0.782(10) 1 d . . P D 1
H80A H 0.438207 0.441601 0.299145 0.115 Uiso 0.782(10) 1 calc R U P D 1
H80B H 0.445012 0.347225 0.303409 0.115 Uiso 0.782(10) 1 calc R U P D 1
H80C H 0.479077 0.407542 0.321074 0.115 Uiso 0.782(10) 1 calc R U P D 1
C79A C 0.4637(5) 0.4013(13) 0.3934(6) 0.057(6) Uani 0.218(10) 1 d . . P D 2
H79D H 0.457976 0.447038 0.410209 0.086 Uiso 0.218(10) 1 calc R U P D 2
H79E H 0.489622 0.406131 0.388992 0.086 Uiso 0.218(10) 1 calc R U P D 2
H79F H 0.461281 0.351774 0.409034 0.086 Uiso 0.218(10) 1 calc R U P D 2
C80A C 0.4528(5) 0.3406(17) 0.3181(7) 0.071(7) Uani 0.218(10) 1 d . . P D 2
H80D H 0.433523 0.347549 0.291487 0.106 Uiso 0.218(10) 1 calc R U P D 2
H80E H 0.453517 0.284540 0.327104 0.106 Uiso 0.218(10) 1 calc R U P D 2
H80F H 0.477523 0.356168 0.312928 0.106 Uiso 0.218(10) 1 calc R U P D 2
C81 C 0.20402(7) 0.59327(17) 0.33123(9) 0.0325(6) Uani 1 1 d . . . . .
C82 C 0.16639(11) 0.7561(3) 0.26787(16) 0.0479(13) Uani 0.775(6) 1 d . . P A 1
H82A H 0.184292 0.790186 0.255712 0.057 Uiso 0.775(6) 1 calc R U P A 1
C83 C 0.1472(3) 0.8081(7) 0.2937(4) 0.130(5) Uani 0.775(6) 1 d . . P A 1
H83A H 0.165689 0.829078 0.318412 0.195 Uiso 0.775(6) 1 calc R U P A 1
H83B H 0.127919 0.777390 0.304173 0.195 Uiso 0.775(6) 1 calc R U P A 1
H83C H 0.135185 0.852590 0.275804 0.195 Uiso 0.775(6) 1 calc R U P A 1
C84 C 0.14133(13) 0.7136(3) 0.23053(17) 0.0734(18) Uani 0.775(6) 1 d . . P A 1
H84A H 0.126364 0.752946 0.211213 0.110 Uiso 0.775(6) 1 calc R U P A 1
H84B H 0.124361 0.677260 0.241527 0.110 Uiso 0.775(6) 1 calc R U P A 1
H84C H 0.156978 0.683016 0.214577 0.110 Uiso 0.775(6) 1 calc R U P A 1
C82A C 0.1782(5) 0.8055(11) 0.3064(8) 0.085(9) Uani 0.225(6) 1 d . . P A 2
H82B H 0.191385 0.838095 0.287616 0.102 Uiso 0.225(6) 1 calc R U P A 2
C83A C 0.1405(6) 0.8010(13) 0.2916(4) 0.025(4) Uani 0.225(6) 1 d . . P A 2
H83D H 0.134684 0.757636 0.270471 0.038 Uiso 0.225(6) 1 calc R U P A 2
H83E H 0.131198 0.851678 0.277815 0.038 Uiso 0.225(6) 1 calc R U P A 2
H83F H 0.128191 0.790537 0.315800 0.038 Uiso 0.225(6) 1 calc R U P A 2
C84A C 0.1763(8) 0.8480(12) 0.3508(11) 0.138(16) Uani 0.225(6) 1 d . . P A 2
H84D H 0.169123 0.904144 0.345328 0.207 Uiso 0.225(6) 1 calc R U P A 2
H84E H 0.201117 0.845124 0.370494 0.207 Uiso 0.225(6) 1 calc R U P A 2
H84F H 0.157496 0.821108 0.363909 0.207 Uiso 0.225(6) 1 calc R U P A 2
C1S C 0.4209(3) 1.0952(5) 0.4176(5) 0.124(2) Uani 0.6667 1 d . U P . .
C2S C 0.4010(2) 1.0248(4) 0.4204(4) 0.111(2) Uani 0.6667 1 d . U P . .
H2SA H 0.382458 1.003702 0.397266 0.133 Uiso 0.6667 1 calc R U P . .
C3S C 0.4109(3) 0.9901(4) 0.4593(4) 0.110(2) Uani 0.6667 1 d . U P . .
H3SA H 0.397859 0.942376 0.463337 0.132 Uiso 0.6667 1 calc R U P . .
C4S C 0.4375(3) 1.0155(6) 0.4937(4) 0.137(2) Uani 0.6667 1 d . U P . .
H4SA H 0.441940 0.987734 0.520445 0.164 Uiso 0.6667 1 calc R U P . .
C5S C 0.4562(4) 1.0769(6) 0.4888(5) 0.146(2) Uani 0.6667 1 d . U P . .
H5SA H 0.476003 1.094687 0.511528 0.176 Uiso 0.6667 1 calc R U P . .
C6S C 0.4472(3) 1.1218(6) 0.4473(4) 0.132(2) Uani 0.6667 1 d . U P . .
H6SA H 0.460660 1.168804 0.443133 0.159 Uiso 0.6667 1 calc R U P . .
C7S C 0.4079(3) 1.1339(7) 0.3793(4) 0.159(4) Uani 0.6667 1 d . U P . .
H7SA H 0.428915 1.142551 0.364767 0.239 Uiso 0.6667 1 calc R U P . .
H7SB H 0.397153 1.185603 0.384909 0.239 Uiso 0.6667 1 calc R U P . .
H7SC H 0.388438 1.101446 0.360879 0.239 Uiso 0.6667 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N10 2.3775(18) . ?
Y1 N1 2.4647(19) . ?
Y1 N19 2.4658(19) . ?
Y1 N11 2.4784(19) . ?
Y1 N20 2.4831(19) . ?
Y1 N15 2.4878(19) . ?
Y1 N2 2.5334(19) . ?
Y1 N6 2.5436(19) . ?
N1 C12 1.386(3) . ?
N1 C1 1.394(3) . ?
N2 N3 1.332(3) . ?
N2 C21 1.353(3) . ?
N3 N4 1.309(3) . ?
N4 N5 1.331(3) . ?
N4 C22 1.479(3) . ?
N5 C21 1.339(3) . ?
N6 N7 1.324(3) . ?
N6 C25 1.354(3) . ?
N7 N8 1.312(3) . ?
N8 N9 1.334(3) . ?
N8 C26 1.485(3) . ?
N9 C25 1.333(3) . ?
N10 C40 1.385(3) . ?
N10 C29 1.388(3) . ?
N11 N12 1.331(3) . ?
N11 C49 1.357(3) . ?
N12 N13 1.307(3) . ?
N13 N14 1.331(3) . ?
N13 C50 1.476(3) . ?
N14 C49 1.338(3) . ?
N15 N16 1.325(3) . ?
N15 C53 1.354(3) . ?
N16 N17 1.312(3) . ?
N17 N18 1.337(3) . ?
N17 C54 1.492(3) . ?
N18 C53 1.334(3) . ?
N19 C68 1.388(3) . ?
N19 C57 1.396(3) . ?
N20 N21 1.329(3) . ?
N20 C81 1.360(3) . ?
N21 N22A 1.231(11) . ?
N21 N22 1.355(4) . ?
N22 N23 1.325(5) . ?
N22 C82 1.486(5) . ?
N23 C81 1.331(5) . ?
N22A N23A 1.348(19) . ?
N22A C82A 1.490(17) . ?
N23A C81 1.470(14) . ?
N24 N25 1.317(3) . ?
N24 C77 1.352(3) . ?
N25 N26 1.318(4) . ?
N26 N27 1.331(4) . ?
N26 C78 1.485(4) . ?
N27 C77 1.336(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.418(3) . ?
C2 C3 1.387(3) . ?
C2 C21 1.450(3) . ?
C3 C4 1.401(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(4) . ?
C4 C13 1.536(4) . ?
C5 C6 1.395(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.437(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.419(3) . ?
C8 C9 1.391(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.402(3) . ?
C9 C17 1.535(3) . ?
C10 C11 1.394(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.405(3) . ?
C11 C25 1.457(3) . ?
C13 C16 1.529(4) . ?
C13 C14 1.533(5) . ?
C13 C15 1.536(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.523(4) . ?
C17 C18 1.527(4) . ?
C17 C20 1.537(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C24 1.510(4) . ?
C22 C23 1.513(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.509(4) . ?
C26 C28 1.511(4) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.403(3) . ?
C29 C34 1.420(3) . ?
C30 C31 1.398(3) . ?
C30 C49 1.452(3) . ?
C31 C32 1.396(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.394(3) . ?
C32 C41 1.530(3) . ?
C33 C34 1.385(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.445(3) . ?
C35 C36 1.383(3) . ?
C35 C40 1.424(3) . ?
C36 C37 1.395(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.395(3) . ?
C37 C45 1.534(3) . ?
C38 C39 1.394(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.411(3) . ?
C39 C53 1.458(3) . ?
C41 C43A 1.372(12) . ?
C41 C43 1.467(8) . ?
C41 C42 1.493(5) . ?
C41 C42A 1.514(19) . ?
C41 C44 1.619(5) . ?
C41 C44A 1.822(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45 C47 1.513(4) . ?
C45 C48 1.520(4) . ?
C45 C46 1.539(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C52 1.513(4) . ?
C50 C51 1.518(4) . ?
C50 H50A 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 C56 1.489(5) . ?
C54 C55 1.501(5) . ?
C54 H54A 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.414(3) . ?
C57 C62 1.420(3) . ?
C58 C59 1.402(3) . ?
C58 C77 1.475(4) . ?
C59 C60 1.400(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.379(4) . ?
C60 C69 1.539(4) . ?
C61 C62 1.401(3) . ?
C61 H61A 0.9500 . ?
C62 C63 1.421(4) . ?
C63 C64 1.388(3) . ?
C63 C68 1.426(3) . ?
C64 C65 1.375(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.398(4) . ?
C65 C73 1.536(4) . ?
C66 C67 1.401(3) . ?
C66 H66A 0.9500 . ?
C67 C68 1.412(3) . ?
C67 C81 1.450(4) . ?
C69 C72 1.365(8) . ?
C69 C70A 1.416(8) . ?
C69 C71A 1.477(8) . ?
C69 C70 1.581(7) . ?
C69 C71 1.661(7) . ?
C69 C72A 1.691(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73 C75 1.513(4) . ?
C73 C76 1.520(5) . ?
C73 C74 1.540(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 C79A 1.217(18) . ?
C78 C80 1.425(7) . ?
C78 C79 1.556(7) . ?
C78 C80A 1.73(2) . ?
C78 H78A 1.0000 . ?
C78 H78B 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C82 C83 1.467(13) . ?
C82 C84 1.507(7) . ?
C82 H82A 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C82A C83A 1.35(3) . ?
C82A C84A 1.59(4) . ?
C82A H82B 1.0000 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C1S C6S 1.267(15) . ?
C1S C7S 1.367(15) . ?
C1S C2S 1.394(12) . ?
C2S C3S 1.340(13) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.359(14) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.259(13) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.488(16) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Y1 N1 80.98(6) . . ?
N10 Y1 N19 111.71(6) . . ?
N1 Y1 N19 149.67(6) . . ?
N10 Y1 N11 74.00(6) . . ?
N1 Y1 N11 80.06(6) . . ?
N19 Y1 N11 77.56(6) . . ?
N10 Y1 N20 147.31(6) . . ?
N1 Y1 N20 106.07(7) . . ?
N19 Y1 N20 78.50(6) . . ?
N11 Y1 N20 138.26(6) . . ?
N10 Y1 N15 73.70(6) . . ?
N1 Y1 N15 136.53(6) . . ?
N19 Y1 N15 73.62(6) . . ?
N11 Y1 N15 123.93(6) . . ?
N20 Y1 N15 80.26(7) . . ?
N10 Y1 N2 78.61(6) . . ?
N1 Y1 N2 71.71(6) . . ?
N19 Y1 N2 136.41(6) . . ?
N11 Y1 N2 143.20(6) . . ?
N20 Y1 N2 73.80(6) . . ?
N15 Y1 N2 69.07(6) . . ?
N10 Y1 N6 137.82(6) . . ?
N1 Y1 N6 70.43(6) . . ?
N19 Y1 N6 83.04(6) . . ?
N11 Y1 N6 71.07(6) . . ?
N20 Y1 N6 72.50(6) . . ?
N15 Y1 N6 147.11(6) . . ?
N2 Y1 N6 118.49(6) . . ?
C12 N1 C1 103.47(18) . . ?
C12 N1 Y1 122.17(14) . . ?
C1 N1 Y1 123.53(14) . . ?
N3 N2 C21 106.76(18) . . ?
N3 N2 Y1 122.42(14) . . ?
C21 N2 Y1 129.82(15) . . ?
N4 N3 N2 105.36(19) . . ?
N3 N4 N5 114.90(19) . . ?
N3 N4 C22 122.4(2) . . ?
N5 N4 C22 122.67(19) . . ?
N4 N5 C21 101.60(19) . . ?
N7 N6 C25 106.79(18) . . ?
N7 N6 Y1 123.72(14) . . ?
C25 N6 Y1 127.07(14) . . ?
N8 N7 N6 105.68(18) . . ?
N7 N8 N9 114.29(18) . . ?
N7 N8 C26 122.28(19) . . ?
N9 N8 C26 123.21(18) . . ?
C25 N9 N8 101.81(18) . . ?
C40 N10 C29 104.43(18) . . ?
C40 N10 Y1 125.26(14) . . ?
C29 N10 Y1 123.19(14) . . ?
N12 N11 C49 107.01(18) . . ?
N12 N11 Y1 123.26(14) . . ?
C49 N11 Y1 128.57(14) . . ?
N13 N12 N11 105.07(17) . . ?
N12 N13 N14 115.26(18) . . ?
N12 N13 C50 122.47(19) . . ?
N14 N13 C50 122.14(19) . . ?
N13 N14 C49 101.55(18) . . ?
N16 N15 C53 107.25(19) . . ?
N16 N15 Y1 121.34(14) . . ?
C53 N15 Y1 130.85(15) . . ?
N17 N16 N15 105.30(19) . . ?
N16 N17 N18 114.51(19) . . ?
N16 N17 C54 120.8(2) . . ?
N18 N17 C54 124.6(2) . . ?
C53 N18 N17 101.81(19) . . ?
C68 N19 C57 104.23(18) . . ?
C68 N19 Y1 124.68(15) . . ?
C57 N19 Y1 128.56(15) . . ?
N21 N20 C81 106.4(2) . . ?
N21 N20 Y1 123.78(16) . . ?
C81 N20 Y1 129.76(16) . . ?
N22A N21 N20 110.5(5) . . ?
N20 N21 N22 104.0(2) . . ?
N23 N22 N21 115.3(3) . . ?
N23 N22 C82 121.6(3) . . ?
N21 N22 C82 123.2(3) . . ?
N22 N23 C81 100.7(3) . . ?
N21 N22A N23A 105.5(11) . . ?
N21 N22A C82A 127.3(10) . . ?
N23A N22A C82A 123.4(11) . . ?
N22A N23A C81 107.9(10) . . ?
N25 N24 C77 106.4(2) . . ?
N24 N25 N26 106.0(2) . . ?
N25 N26 N27 114.2(2) . . ?
N25 N26 C78 122.8(3) . . ?
N27 N26 C78 122.9(3) . . ?
N26 N27 C77 101.3(2) . . ?
N1 C1 C2 129.0(2) . . ?
N1 C1 C6 112.9(2) . . ?
C2 C1 C6 118.1(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 C21 118.9(2) . . ?
C1 C2 C21 122.2(2) . . ?
C2 C3 C4 123.4(2) . . ?
C2 C3 H3A 118.3 . . ?
C4 C3 H3A 118.3 . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 C13 123.9(2) . . ?
C3 C4 C13 118.6(2) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 C7 133.3(2) . . ?
C1 C6 C7 105.3(2) . . ?
C8 C7 C12 121.3(2) . . ?
C8 C7 C6 133.4(2) . . ?
C12 C7 C6 105.2(2) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 117.5(2) . . ?
C8 C9 C17 123.2(2) . . ?
C10 C9 C17 119.2(2) . . ?
C11 C10 C9 123.3(2) . . ?
C11 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
C10 C11 C12 118.7(2) . . ?
C10 C11 C25 120.0(2) . . ?
C12 C11 C25 121.2(2) . . ?
N1 C12 C11 128.7(2) . . ?
N1 C12 C7 113.1(2) . . ?
C11 C12 C7 118.2(2) . . ?
C16 C13 C14 107.9(3) . . ?
C16 C13 C4 111.6(2) . . ?
C14 C13 C4 109.4(2) . . ?
C16 C13 C15 109.2(3) . . ?
C14 C13 C15 109.8(3) . . ?
C4 C13 C15 108.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 109.2(3) . . ?
C19 C17 C9 108.8(2) . . ?
C18 C17 C9 112.1(2) . . ?
C19 C17 C20 109.8(3) . . ?
C18 C17 C20 107.0(3) . . ?
C9 C17 C20 109.9(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 N2 111.4(2) . . ?
N5 C21 C2 123.6(2) . . ?
N2 C21 C2 125.1(2) . . ?
N4 C22 C24 109.3(2) . . ?
N4 C22 C23 107.9(2) . . ?
C24 C22 C23 113.8(3) . . ?
N4 C22 H22A 108.6 . . ?
C24 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 N6 111.4(2) . . ?
N9 C25 C11 123.7(2) . . ?
N6 C25 C11 124.9(2) . . ?
N8 C26 C27 108.93(19) . . ?
N8 C26 C28 110.2(2) . . ?
C27 C26 C28 113.5(2) . . ?
N8 C26 H26A 108.0 . . ?
C27 C26 H26A 108.0 . . ?
C28 C26 H26A 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C29 C30 129.5(2) . . ?
N10 C29 C34 112.47(19) . . ?
C30 C29 C34 117.9(2) . . ?
C31 C30 C29 118.9(2) . . ?
C31 C30 C49 118.8(2) . . ?
C29 C30 C49 122.2(2) . . ?
C32 C31 C30 123.2(2) . . ?
C32 C31 H31A 118.4 . . ?
C30 C31 H31A 118.4 . . ?
C33 C32 C31 117.6(2) . . ?
C33 C32 C41 120.8(2) . . ?
C31 C32 C41 121.5(2) . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C29 121.8(2) . . ?
C33 C34 C35 132.8(2) . . ?
C29 C34 C35 105.2(2) . . ?
C36 C35 C40 121.9(2) . . ?
C36 C35 C34 132.7(2) . . ?
C40 C35 C34 105.20(19) . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C38 C37 C36 117.9(2) . . ?
C38 C37 C45 122.1(2) . . ?
C36 C37 C45 119.9(2) . . ?
C39 C38 C37 123.4(2) . . ?
C39 C38 H38A 118.3 . . ?
C37 C38 H38A 118.3 . . ?
C38 C39 C40 118.7(2) . . ?
C38 C39 C53 119.4(2) . . ?
C40 C39 C53 121.8(2) . . ?
N10 C40 C39 129.5(2) . . ?
N10 C40 C35 112.4(2) . . ?
C39 C40 C35 117.9(2) . . ?
C43 C41 C42 113.0(4) . . ?
C43A C41 C42A 119.0(10) . . ?
C43A C41 C32 117.9(5) . . ?
C43 C41 C32 110.6(3) . . ?
C42 C41 C32 114.1(2) . . ?
C42A C41 C32 115.3(8) . . ?
C43 C41 C44 108.2(4) . . ?
C42 C41 C44 105.3(3) . . ?
C32 C41 C44 105.1(3) . . ?
C43A C41 C44A 101.2(7) . . ?
C42A C41 C44A 94.5(10) . . ?
C32 C41 C44A 102.3(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C47 C45 C48 109.9(3) . . ?
C47 C45 C37 112.3(2) . . ?
C48 C45 C37 108.7(2) . . ?
C47 C45 C46 107.0(3) . . ?
C48 C45 C46 108.9(3) . . ?
C37 C45 C46 109.9(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N14 C49 N11 111.10(19) . . ?
N14 C49 C30 124.2(2) . . ?
N11 C49 C30 124.7(2) . . ?
N13 C50 C52 108.92(19) . . ?
N13 C50 C51 110.0(2) . . ?
C52 C50 C51 112.7(2) . . ?
N13 C50 H50A 108.4 . . ?
C52 C50 H50A 108.4 . . ?
C51 C50 H50A 108.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N18 C53 N15 111.1(2) . . ?
N18 C53 C39 124.4(2) . . ?
N15 C53 C39 124.5(2) . . ?
C56 C54 N17 108.9(3) . . ?
C56 C54 C55 118.4(4) . . ?
N17 C54 C55 110.3(3) . . ?
C56 C54 H54A 106.2 . . ?
N17 C54 H54A 106.2 . . ?
C55 C54 H54A 106.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N19 C57 C58 131.5(2) . . ?
N19 C57 C62 111.8(2) . . ?
C58 C57 C62 116.6(2) . . ?
C59 C58 C57 118.7(2) . . ?
C59 C58 C77 113.7(2) . . ?
C57 C58 C77 126.7(2) . . ?
C60 C59 C58 124.0(3) . . ?
C60 C59 H59A 118.0 . . ?
C58 C59 H59A 118.0 . . ?
C61 C60 C59 117.1(2) . . ?
C61 C60 C69 121.5(3) . . ?
C59 C60 C69 121.0(3) . . ?
C60 C61 C62 120.4(2) . . ?
C60 C61 H61A 119.8 . . ?
C62 C61 H61A 119.8 . . ?
C61 C62 C57 122.7(2) . . ?
C61 C62 C63 131.3(2) . . ?
C57 C62 C63 105.9(2) . . ?
C64 C63 C62 131.3(2) . . ?
C64 C63 C68 122.9(2) . . ?
C62 C63 C68 105.6(2) . . ?
C65 C64 C63 120.6(2) . . ?
C65 C64 H64A 119.7 . . ?
C63 C64 H64A 119.7 . . ?
C64 C65 C66 117.2(2) . . ?
C64 C65 C73 123.7(3) . . ?
C66 C65 C73 119.1(3) . . ?
C65 C66 C67 124.0(3) . . ?
C65 C66 H66A 118.0 . . ?
C67 C66 H66A 118.0 . . ?
C66 C67 C68 118.7(2) . . ?
C66 C67 C81 116.0(2) . . ?
C68 C67 C81 125.4(2) . . ?
N19 C68 C67 131.4(2) . . ?
N19 C68 C63 112.1(2) . . ?
C67 C68 C63 116.5(2) . . ?
C70A C69 C71A 119.1(5) . . ?
C72 C69 C60 116.1(4) . . ?
C70A C69 C60 111.6(4) . . ?
C71A C69 C60 108.1(4) . . ?
C72 C69 C70 112.8(5) . . ?
C60 C69 C70 107.6(3) . . ?
C72 C69 C71 108.3(4) . . ?
C60 C69 C71 109.9(3) . . ?
C70 C69 C71 101.2(4) . . ?
C70A C69 C72A 107.9(4) . . ?
C71A C69 C72A 101.3(4) . . ?
C60 C69 C72A 107.9(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C70A H70D 109.5 . . ?
C69 C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C69 C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C69 C71A H71D 109.5 . . ?
C69 C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
C69 C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C69 C72A H72D 109.5 . . ?
C69 C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C69 C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C75 C73 C76 112.2(3) . . ?
C75 C73 C65 109.1(2) . . ?
C76 C73 C65 109.1(2) . . ?
C75 C73 C74 107.8(3) . . ?
C76 C73 C74 106.8(3) . . ?
C65 C73 C74 111.8(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N27 C77 N24 112.0(2) . . ?
N27 C77 C58 123.6(2) . . ?
N24 C77 C58 123.2(2) . . ?
C79A C78 N26 121.2(9) . . ?
C80 C78 N26 112.7(4) . . ?
C80 C78 C79 113.4(4) . . ?
N26 C78 C79 106.3(4) . . ?
C79A C78 C80A 118.1(11) . . ?
N26 C78 C80A 106.5(7) . . ?
C80 C78 H78A 108.1 . . ?
N26 C78 H78A 108.1 . . ?
C79 C78 H78A 108.1 . . ?
C79A C78 H78B 102.7 . . ?
N26 C78 H78B 102.7 . . ?
C80A C78 H78B 102.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C79A H79D 109.5 . . ?
C78 C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C78 C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C78 C80A H80D 109.5 . . ?
C78 C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C78 C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
N23 C81 N20 113.2(3) . . ?
N23 C81 C67 120.0(3) . . ?
N20 C81 C67 126.8(2) . . ?
N20 C81 N23A 98.9(6) . . ?
C67 C81 N23A 127.3(5) . . ?
C83 C82 N22 109.9(6) . . ?
C83 C82 C84 116.1(6) . . ?
N22 C82 C84 108.3(4) . . ?
C83 C82 H82A 107.4 . . ?
N22 C82 H82A 107.4 . . ?
C84 C82 H82A 107.4 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83A C82A N22A 114.2(17) . . ?
C83A C82A C84A 95.8(17) . . ?
N22A C82A C84A 104.8(16) . . ?
C83A C82A H82B 113.5 . . ?
N22A C82A H82B 113.5 . . ?
C84A C82A H82B 113.5 . . ?
C82A C83A H83D 109.5 . . ?
C82A C83A H83E 109.5 . . ?
H83D C83A H83E 109.5 . . ?
C82A C83A H83F 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C82A C84A H84D 109.5 . . ?
C82A C84A H84E 109.5 . . ?
H84D C84A H84E 109.5 . . ?
C82A C84A H84F 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C6S C1S C7S 123.5(11) . . ?
C6S C1S C2S 124.6(13) . . ?
C7S C1S C2S 111.9(13) . . ?
C3S C2S C1S 112.6(11) . . ?
C3S C2S H2SA 123.7 . . ?
C1S C2S H2SA 123.7 . . ?
C2S C3S C4S 127.3(10) . . ?
C2S C3S H3SA 116.4 . . ?
C4S C3S H3SA 116.4 . . ?
C5S C4S C3S 117.7(13) . . ?
C5S C4S H4SA 121.1 . . ?
C3S C4S H4SA 121.1 . . ?
C4S C5S C6S 119.9(14) . . ?
C4S C5S H5SA 120.1 . . ?
C6S C5S H5SA 120.1 . . ?
C1S C6S C5S 117.8(10) . . ?
C1S C6S H6SA 121.1 . . ?
C5S C6S H6SA 121.1 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_Compound_4a_sq
_database_code_depnum_ccdc_archive 'CCDC 1853583'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H80 N18 O Si Yb'
_chemical_formula_sum            'C75.31 H99.64 N18 O Si Yb'
_chemical_formula_weight         1474.21
_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 0.0044 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 0.0081 0.0039 '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 0.0949 0.0841 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.4009 6.6911 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0237(13)
_cell_length_b                   15.8464(15)
_cell_length_c                   18.8408(19)
_cell_angle_alpha                82.905(3)
_cell_angle_beta                 88.389(3)
_cell_angle_gamma                87.902(3)
_cell_volume                     3854.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1539
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.224
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   synchrotorn
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12359
_reflns_number_total             15886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_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         2.222
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         15886
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+11.9245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1417
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C18 \\sim C17-C19 \\sim C17-C20 \\sim C17-C18A \\sim C17-C19A \\sim
C17-C20A
 with sigma of 0.01
 C41-C42 \\sim C41-C43 \\sim C41-C44 \\sim C41-C42A \\sim C41-C43A \\sim
C41-C44A
 with sigma of 0.01
 C50-C51 \\sim C50-C52 \\sim C50-C51A \\sim C50-C52A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C18 \\sim C18A \\sim C19 \\sim C19A \\sim C20 \\sim C20A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C23 \\sim C23A \\sim C24 \\sim C24A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C42 \\sim C42A \\sim C43 \\sim C43A \\sim C44 \\sim C44A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C51 \\sim C51A \\sim C52 \\sim C52A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
4. Others
 Fixed Sof: C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5)
 C19A(0.5) H19C(0.5) H19D(0.5) H19E(0.5) C20A(0.5) H20C(0.5) H20D(0.5)
 H20E(0.5) H22(0.66667) H22A(0.33333) C23(0.66667) H23A(0.66667) H23B(0.66667)
 H23C(0.66667) C24(0.66667) H24A(0.66667) H24B(0.66667) H24C(0.66667)
 C23A(0.33333) H23D(0.33333) H23E(0.33333) H23F(0.33333) C24A(0.33333)
 H24D(0.33333) H24E(0.33333) H24F(0.33333) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5)
 H44C(0.5) C42A(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C43A(0.5) H43D(0.5)
 H43E(0.5) H43F(0.5) C44A(0.5) H44D(0.5) H44E(0.5) H44F(0.5) H50(0.5) H50A(0.5)
 C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5)
 C51A(0.5) H51D(0.5) H51E(0.5) H51F(0.5) C52A(0.5) H52D(0.5) H52E(0.5) H52F(0.5)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C22(H22A), C26(H26), C50(H50), C50(H50A), C54(H54)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
5.c Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C19A(H19C,H19D,H19E), C20A(H20C,
 H20D,H20E), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C31(H31), C33(H33), C36(H36), C38(H38)
5.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Yb1 Yb 0.76696(2) 0.62981(2) 0.32362(2) 0.04050(8) Uani 1 1 d . . . . .
Si1 Si 0.99468(14) 0.75266(10) 0.33910(10) 0.0555(4) Uani 1 1 d . . . . .
O1 O 0.9016(3) 0.6905(2) 0.33534(19) 0.0474(9) Uani 1 1 d . . . . .
N1 N 0.6384(3) 0.7291(2) 0.3496(2) 0.0387(9) Uani 1 1 d . . . . .
N2 N 0.6101(4) 0.5941(3) 0.2624(2) 0.0456(11) Uani 1 1 d . . . . .
N3 N 0.6014(4) 0.5189(3) 0.2375(3) 0.0505(12) Uani 1 1 d . . . . .
N4 N 0.5164(4) 0.5262(3) 0.2022(3) 0.0551(13) Uani 1 1 d . . . . .
N5 N 0.4660(4) 0.6016(3) 0.2010(3) 0.0548(13) Uani 1 1 d . . . . .
N6 N 0.7744(4) 0.6345(3) 0.4531(2) 0.0423(10) Uani 1 1 d . . . . .
N7 N 0.8204(4) 0.5755(3) 0.4982(2) 0.0462(11) Uani 1 1 d . . . . .
N8 N 0.8418(4) 0.6132(3) 0.5540(2) 0.0468(11) Uani 1 1 d . . . . .
N9 N 0.8110(4) 0.6948(3) 0.5486(2) 0.0466(11) Uani 1 1 d . . . . .
N10 N 0.8573(3) 0.5386(2) 0.2517(2) 0.0354(9) Uani 1 1 d . . . . .
N11 N 0.7256(4) 0.4889(3) 0.3796(2) 0.0462(11) Uani 1 1 d . . . . .
N12 N 0.6560(4) 0.4807(3) 0.4326(3) 0.0621(14) Uani 1 1 d . . . . .
N13 N 0.6618(5) 0.4010(4) 0.4592(3) 0.0673(15) Uani 1 1 d . . . . .
N14 N 0.7323(5) 0.3547(3) 0.4273(3) 0.0672(15) Uani 1 1 d . . . . .
N15 N 0.7793(4) 0.7197(2) 0.2094(2) 0.0430(10) Uani 1 1 d . . . . .
N16 N 0.7336(4) 0.7969(3) 0.1990(3) 0.0548(13) Uani 1 1 d . . . . .
N17 N 0.7825(4) 0.8368(3) 0.1448(3) 0.0588(14) Uani 1 1 d . . . . .
N18 N 0.8583(4) 0.7921(3) 0.1174(3) 0.0606(14) Uani 1 1 d . . . . .
C1 C 0.5634(4) 0.7668(3) 0.3043(3) 0.0385(11) Uani 1 1 d . . . . .
C2 C 0.5074(4) 0.7315(3) 0.2538(3) 0.0417(12) Uani 1 1 d . . . . .
C3 C 0.4340(4) 0.7815(3) 0.2144(3) 0.0457(13) Uani 1 1 d . . . . .
H3 H 0.396134 0.756343 0.180627 0.055 Uiso 1 1 calc R . . . .
C4 C 0.4132(4) 0.8673(3) 0.2221(3) 0.0480(13) Uani 1 1 d . . . . .
C5 C 0.4686(4) 0.9019(3) 0.2734(3) 0.0461(13) Uani 1 1 d . . . . .
H5 H 0.455773 0.959572 0.280805 0.055 Uiso 1 1 calc R . . . .
C6 C 0.5424(4) 0.8531(3) 0.3141(3) 0.0396(11) Uani 1 1 d . . . . .
C7 C 0.6082(4) 0.8709(3) 0.3695(3) 0.0420(12) Uani 1 1 d . . . . .
C8 C 0.6258(5) 0.9437(3) 0.4015(3) 0.0512(14) Uani 1 1 d . . . . .
H8 H 0.590721 0.995773 0.385154 0.061 Uiso 1 1 calc R . . . .
C9 C 0.6937(5) 0.9408(3) 0.4567(3) 0.0507(14) Uani 1 1 d . . . . .
C10 C 0.7403(4) 0.8620(3) 0.4816(3) 0.0456(13) Uani 1 1 d . . . . .
H10 H 0.784465 0.858789 0.521184 0.055 Uiso 1 1 calc R . . . .
C11 C 0.7244(4) 0.7880(3) 0.4506(3) 0.0400(11) Uani 1 1 d . . . . .
C12 C 0.6611(4) 0.7931(3) 0.3908(3) 0.0339(10) Uani 1 1 d . . . . .
C13 C 0.3337(5) 0.9229(4) 0.1780(4) 0.0597(17) Uani 1 1 d . . . . .
C14 C 0.2863(6) 0.8752(5) 0.1222(4) 0.088(3) Uani 1 1 d . . . . .
H14A H 0.341021 0.850102 0.093890 0.132 Uiso 1 1 calc GR . . . .
H14B H 0.243505 0.914795 0.090519 0.132 Uiso 1 1 calc GR . . . .
H14C H 0.243743 0.829936 0.146225 0.132 Uiso 1 1 calc GR . . . .
C15 C 0.3855(8) 1.0001(5) 0.1380(5) 0.115(4) Uani 1 1 d . . . . .
H15A H 0.415256 1.033234 0.172508 0.172 Uiso 1 1 calc GR . . . .
H15B H 0.334577 1.035666 0.109710 0.172 Uiso 1 1 calc GR . . . .
H15C H 0.440076 0.981139 0.106163 0.172 Uiso 1 1 calc GR . . . .
C16 C 0.2491(6) 0.9516(5) 0.2280(4) 0.090(3) Uani 1 1 d . . . . .
H16A H 0.213323 0.901776 0.251230 0.135 Uiso 1 1 calc GR . . . .
H16B H 0.200078 0.990073 0.200540 0.135 Uiso 1 1 calc GR . . . .
H16C H 0.279428 0.981269 0.264576 0.135 Uiso 1 1 calc GR . . . .
C17 C 0.7196(6) 1.0198(4) 0.4915(4) 0.075(2) Uani 1 1 d D . . . .
C18 C 0.711(5) 1.100(3) 0.439(3) 0.106(14) Uani 0.5 1 d D U P A 1
H18A H 0.724620 1.086218 0.390494 0.158 Uiso 0.5 1 calc R . P A 1
H18B H 0.641821 1.125689 0.442611 0.158 Uiso 0.5 1 calc R . P A 1
H18C H 0.761604 1.140502 0.450707 0.158 Uiso 0.5 1 calc R . P A 1
C19 C 0.8282(11) 1.0204(15) 0.5186(11) 0.124(5) Uani 0.5 1 d D U P A 1
H19A H 0.862407 1.075470 0.516046 0.149 Uiso 0.5 1 calc R . P A 1
H19B H 0.874144 0.969851 0.514962 0.149 Uiso 0.5 1 calc R . P A 1
C20 C 0.7062(19) 1.0065(15) 0.5719(6) 0.121(5) Uani 0.5 1 d D U P A 1
H20A H 0.690226 0.948879 0.595351 0.145 Uiso 0.5 1 calc R . P A 1
H20B H 0.678492 1.054473 0.596434 0.145 Uiso 0.5 1 calc R . P A 1
C18A C 0.672(5) 1.100(3) 0.452(3) 0.108(14) Uani 0.5 1 d D U P A 2
H18D H 0.708741 1.113941 0.406192 0.162 Uiso 0.5 1 calc R . P A 2
H18E H 0.599754 1.091522 0.443794 0.162 Uiso 0.5 1 calc R . P A 2
H18F H 0.677847 1.147147 0.480999 0.162 Uiso 0.5 1 calc R . P A 2
C19A C 0.8363(10) 1.0268(11) 0.4811(8) 0.100(5) Uani 0.5 1 d D U P A 2
H19C H 0.870721 0.975847 0.505723 0.151 Uiso 0.5 1 calc R . P A 2
H19D H 0.854227 1.031636 0.429876 0.151 Uiso 0.5 1 calc R . P A 2
H19E H 0.858576 1.077244 0.500877 0.151 Uiso 0.5 1 calc R . P A 2
C20A C 0.6458(17) 1.0215(15) 0.5549(9) 0.131(6) Uani 0.5 1 d D U P A 2
H20C H 0.661167 0.972621 0.590636 0.197 Uiso 0.5 1 calc R . P A 2
H20D H 0.653254 1.074281 0.576156 0.197 Uiso 0.5 1 calc R . P A 2
H20E H 0.575161 1.018656 0.538952 0.197 Uiso 0.5 1 calc R . P A 2
C21 C 0.5271(4) 0.6429(3) 0.2396(3) 0.0441(12) Uani 1 1 d . . . . .
C22 C 0.4809(6) 0.4562(4) 0.1639(4) 0.071(2) Uani 1 1 d . . . . .
H22 H 0.527265 0.405174 0.176610 0.085 Uiso 0.6667 1 calc R . P B 1
H22A H 0.471653 0.409377 0.204023 0.085 Uiso 0.3333 1 calc R . P C 2
C23 C 0.3778(9) 0.4335(7) 0.1861(6) 0.067(3) Uani 0.6667 1 d . U P D 1
H23A H 0.375586 0.414794 0.237628 0.101 Uiso 0.6667 1 calc GR . P D 1
H23B H 0.356596 0.387133 0.160314 0.101 Uiso 0.6667 1 calc GR . P D 1
H23C H 0.331000 0.482966 0.175329 0.101 Uiso 0.6667 1 calc GR . P D 1
C24 C 0.4915(9) 0.4826(6) 0.0807(6) 0.070(3) Uani 0.6667 1 d . U P D 1
H24A H 0.442760 0.529739 0.066274 0.106 Uiso 0.6667 1 calc GR . P D 1
H24B H 0.476793 0.433945 0.055690 0.106 Uiso 0.6667 1 calc GR . P D 1
H24C H 0.561705 0.500614 0.068514 0.106 Uiso 0.6667 1 calc GR . P D 1
C23A C 0.3731(19) 0.4758(15) 0.1415(14) 0.075(4) Uani 0.3333 1 d . U P D 2
H23D H 0.329626 0.483883 0.183620 0.112 Uiso 0.3333 1 calc GR . P D 2
H23E H 0.347952 0.428572 0.118565 0.112 Uiso 0.3333 1 calc GR . P D 2
H23F H 0.370611 0.527973 0.107610 0.112 Uiso 0.3333 1 calc GR . P D 2
C24A C 0.5552(18) 0.4263(14) 0.1280(13) 0.077(4) Uani 0.3333 1 d . U P D 2
H24D H 0.576978 0.469879 0.089559 0.116 Uiso 0.3333 1 calc GR . P D 2
H24E H 0.532949 0.376464 0.107332 0.116 Uiso 0.3333 1 calc GR . P D 2
H24F H 0.612946 0.409764 0.159626 0.116 Uiso 0.3333 1 calc GR . P D 2
C25 C 0.7698(4) 0.7071(3) 0.4835(3) 0.0380(11) Uani 1 1 d . . . . .
C26 C 0.8886(5) 0.5688(4) 0.6191(3) 0.0520(14) Uani 1 1 d . . . . .
H26 H 0.937074 0.608481 0.636913 0.062 Uiso 1 1 calc R . . . .
C27 C 0.8065(6) 0.5500(5) 0.6761(4) 0.079(2) Uani 1 1 d . . . . .
H27A H 0.771997 0.603316 0.686227 0.119 Uiso 1 1 calc GR . . . .
H27B H 0.837834 0.521518 0.719749 0.119 Uiso 1 1 calc GR . . . .
H27C H 0.756188 0.512830 0.659372 0.119 Uiso 1 1 calc GR . . . .
C28 C 0.9507(5) 0.4908(4) 0.6024(3) 0.0609(17) Uani 1 1 d . . . . .
H28A H 0.905097 0.450328 0.585160 0.091 Uiso 1 1 calc GR . . . .
H28B H 0.984366 0.464075 0.645761 0.091 Uiso 1 1 calc GR . . . .
H28C H 1.002992 0.507549 0.565375 0.091 Uiso 1 1 calc GR . . . .
C29 C 0.8859(4) 0.4536(3) 0.2686(3) 0.0377(11) Uani 1 1 d . . . . .
C30 C 0.8509(5) 0.3923(3) 0.3245(3) 0.0460(13) Uani 1 1 d . . . . .
C31 C 0.8926(5) 0.3093(3) 0.3298(3) 0.0571(17) Uani 1 1 d . . . . .
H31 H 0.867359 0.268882 0.367040 0.069 Uiso 1 1 calc R . . . .
C32 C 0.9690(6) 0.2827(4) 0.2838(3) 0.0641(19) Uani 1 1 d . . . . .
C33 C 1.0051(5) 0.3427(4) 0.2304(3) 0.0597(17) Uani 1 1 d . . . . .
H33 H 1.057846 0.326936 0.198275 0.072 Uiso 1 1 calc R . . . .
C34 C 0.9650(5) 0.4261(3) 0.2229(3) 0.0455(13) Uani 1 1 d . . . . .
C35 C 0.9890(4) 0.4997(3) 0.1739(3) 0.0423(12) Uani 1 1 d . . . . .
C36 C 1.0591(4) 0.5125(4) 0.1175(3) 0.0492(14) Uani 1 1 d . . . . .
H36 H 1.103292 0.466581 0.106569 0.059 Uiso 1 1 calc R . . . .
C37 C 1.0659(5) 0.5908(4) 0.0766(3) 0.0512(14) Uani 1 1 d . . . . .
C38 C 0.9977(5) 0.6552(4) 0.0946(3) 0.0500(14) Uani 1 1 d . . . . .
H38 H 1.001159 0.709402 0.066859 0.060 Uiso 1 1 calc R . . . .
C39 C 0.9245(4) 0.6454(3) 0.1507(3) 0.0432(12) Uani 1 1 d . . . . .
C40 C 0.9198(4) 0.5658(3) 0.1936(3) 0.0375(11) Uani 1 1 d . . . . .
C41 C 1.0070(6) 0.1886(4) 0.2921(4) 0.092(3) Uani 1 1 d D . . . .
C42 C 1.034(2) 0.1619(16) 0.3706(7) 0.106(6) Uani 0.5 1 d D U P E 1
H42A H 0.974889 0.173380 0.401536 0.160 Uiso 0.5 1 calc R . P E 1
H42B H 1.052633 0.100953 0.377684 0.160 Uiso 0.5 1 calc R . P E 1
H42C H 1.092564 0.194280 0.382786 0.160 Uiso 0.5 1 calc R . P E 1
C43 C 1.0980(11) 0.1714(8) 0.2429(9) 0.096(4) Uani 0.5 1 d D U P E 1
H43A H 1.079308 0.188764 0.193038 0.143 Uiso 0.5 1 calc R . P E 1
H43B H 1.156571 0.203825 0.254483 0.143 Uiso 0.5 1 calc R . P E 1
H43C H 1.116640 0.110498 0.249381 0.143 Uiso 0.5 1 calc R . P E 1
C44 C 0.9155(10) 0.1334(6) 0.2755(8) 0.080(4) Uani 0.5 1 d D U P E 1
H44A H 0.856622 0.144212 0.307066 0.120 Uiso 0.5 1 calc R . P E 1
H44B H 0.896069 0.148392 0.225532 0.120 Uiso 0.5 1 calc R . P E 1
H44C H 0.936378 0.072993 0.283532 0.120 Uiso 0.5 1 calc R . P E 1
C42A C 0.992(2) 0.1435(17) 0.3681(8) 0.117(7) Uani 0.5 1 d D U P E 2
H42D H 0.998629 0.184416 0.402562 0.176 Uiso 0.5 1 calc R . P E 2
H42E H 0.923778 0.119325 0.373354 0.176 Uiso 0.5 1 calc R . P E 2
H42F H 1.044650 0.097742 0.377145 0.176 Uiso 0.5 1 calc R . P E 2
C43A C 1.1261(9) 0.1946(9) 0.2916(11) 0.109(4) Uani 0.5 1 d D U P E 2
H43D H 1.149873 0.222903 0.245195 0.163 Uiso 0.5 1 calc R . P E 2
H43E H 1.145616 0.227524 0.329604 0.163 Uiso 0.5 1 calc R . P E 2
H43F H 1.157643 0.137285 0.299821 0.163 Uiso 0.5 1 calc R . P E 2
C44A C 1.0052(17) 0.1568(9) 0.2183(7) 0.101(4) Uani 0.5 1 d D U P E 2
H44D H 1.017929 0.204174 0.180869 0.152 Uiso 0.5 1 calc R . P E 2
H44E H 1.058726 0.112116 0.215356 0.152 Uiso 0.5 1 calc R . P E 2
H44F H 0.937853 0.133699 0.211565 0.152 Uiso 0.5 1 calc R . P E 2
C45 C 1.1442(5) 0.6095(5) 0.0154(4) 0.0658(18) Uani 1 1 d . . . . .
C46 C 1.1918(6) 0.5270(5) -0.0090(4) 0.084(2) Uani 1 1 d . . . . .
H46A H 1.227877 0.494328 0.030906 0.126 Uiso 1 1 calc GR . . . .
H46B H 1.240586 0.541374 -0.048880 0.126 Uiso 1 1 calc GR . . . .
H46C H 1.137320 0.492962 -0.024580 0.126 Uiso 1 1 calc GR . . . .
C47 C 1.2290(6) 0.6627(6) 0.0403(5) 0.094(3) Uani 1 1 d . . . . .
H47A H 1.199178 0.717076 0.052064 0.142 Uiso 1 1 calc GR . . . .
H47B H 1.281130 0.673208 0.002056 0.142 Uiso 1 1 calc GR . . . .
H47C H 1.260820 0.631774 0.082843 0.142 Uiso 1 1 calc GR . . . .
C48 C 1.0927(6) 0.6591(5) -0.0499(4) 0.081(2) Uani 1 1 d . . . . .
H48A H 1.036646 0.626175 -0.064826 0.121 Uiso 1 1 calc GR . . . .
H48B H 1.143426 0.669007 -0.089148 0.121 Uiso 1 1 calc GR . . . .
H48C H 1.065087 0.713821 -0.037318 0.121 Uiso 1 1 calc GR . . . .
C49 C 0.7715(5) 0.4113(3) 0.3764(3) 0.0492(14) Uani 1 1 d . . . . .
C50 C 0.5939(8) 0.3695(6) 0.5236(4) 0.111(4) Uani 1 1 d D . . . .
H50 H 0.523266 0.391906 0.510646 0.133 Uiso 0.5 1 calc R . P F 1
H50A H 0.564007 0.419243 0.545964 0.133 Uiso 0.5 1 calc R . P G 2
C51 C 0.5868(18) 0.2767(8) 0.5307(11) 0.113(5) Uani 0.5 1 d D U P H 1
H51A H 0.585084 0.258062 0.483032 0.169 Uiso 0.5 1 calc GR . P H 1
H51B H 0.523833 0.259872 0.557692 0.169 Uiso 0.5 1 calc GR . P H 1
H51C H 0.646580 0.250020 0.556042 0.169 Uiso 0.5 1 calc GR . P H 1
C52 C 0.6195(16) 0.4120(10) 0.5858(7) 0.101(5) Uani 0.5 1 d D U P H 1
H52A H 0.688236 0.392654 0.602069 0.152 Uiso 0.5 1 calc GR . P H 1
H52B H 0.569009 0.397962 0.624632 0.152 Uiso 0.5 1 calc GR . P H 1
H52C H 0.618398 0.473770 0.572178 0.152 Uiso 0.5 1 calc GR . P H 1
C51A C 0.6659(12) 0.3190(11) 0.5744(8) 0.103(4) Uani 0.5 1 d D U P H 2
H51D H 0.706663 0.278454 0.549023 0.155 Uiso 0.5 1 calc GR . P H 2
H51E H 0.626248 0.287907 0.613591 0.155 Uiso 0.5 1 calc GR . P H 2
H51F H 0.711837 0.357486 0.593959 0.155 Uiso 0.5 1 calc GR . P H 2
C52A C 0.5114(16) 0.3249(15) 0.4939(12) 0.145(6) Uani 0.5 1 d D U P H 2
H52D H 0.484328 0.359966 0.451629 0.218 Uiso 0.5 1 calc GR . P H 2
H52E H 0.456165 0.314280 0.529947 0.218 Uiso 0.5 1 calc GR . P H 2
H52F H 0.538720 0.270526 0.480292 0.218 Uiso 0.5 1 calc GR . P H 2
C53 C 0.8545(4) 0.7180(3) 0.1595(3) 0.0443(12) Uani 1 1 d . . . . .
C54 C 0.7520(7) 0.9250(4) 0.1123(4) 0.083(2) Uani 1 1 d . . . . .
H54 H 0.812229 0.949967 0.084217 0.099 Uiso 1 1 calc R . . . .
C55 C 0.6675(11) 0.9194(6) 0.0623(6) 0.160(6) Uani 1 1 d . . . . .
H55A H 0.686442 0.877090 0.030001 0.240 Uiso 1 1 calc GR . . . .
H55B H 0.655199 0.974980 0.034272 0.240 Uiso 1 1 calc GR . . . .
H55C H 0.604823 0.902328 0.089544 0.240 Uiso 1 1 calc GR . . . .
C56 C 0.7260(9) 0.9776(5) 0.1700(5) 0.112(3) Uani 1 1 d . . . . .
H56A H 0.668476 0.952935 0.199122 0.168 Uiso 1 1 calc GR . . . .
H56B H 0.706503 1.035485 0.149108 0.168 Uiso 1 1 calc GR . . . .
H56C H 0.785812 0.979331 0.200162 0.168 Uiso 1 1 calc GR . . . .
C57 C 1.1076(6) 0.7199(5) 0.2836(4) 0.078(2) Uani 1 1 d . . . . .
H57A H 1.125864 0.659784 0.298093 0.117 Uiso 1 1 calc GR . . . .
H57B H 1.166223 0.754719 0.290793 0.117 Uiso 1 1 calc GR . . . .
H57C H 1.089839 0.727995 0.232982 0.117 Uiso 1 1 calc GR . . . .
C58 C 1.0357(6) 0.7519(5) 0.4341(4) 0.079(2) Uani 1 1 d . . . . .
H58A H 0.980607 0.777528 0.461768 0.118 Uiso 1 1 calc GR . . . .
H58B H 1.097913 0.784751 0.434743 0.118 Uiso 1 1 calc GR . . . .
H58C H 1.049870 0.693179 0.455287 0.118 Uiso 1 1 calc GR . . . .
C59 C 0.9535(7) 0.8645(4) 0.3036(5) 0.089(3) Uani 1 1 d . . . . .
H59A H 0.941341 0.867726 0.252182 0.134 Uiso 1 1 calc GR . . . .
H59B H 1.007601 0.903411 0.311533 0.134 Uiso 1 1 calc GR . . . .
H59C H 0.890026 0.880634 0.328435 0.134 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.061(4) . ?
Yb1 N1 2.338(4) . ?
Yb1 N2 2.491(5) . ?
Yb1 N6 2.455(4) . ?
Yb1 N10 2.361(4) . ?
Yb1 N11 2.421(4) . ?
Yb1 N15 2.434(4) . ?
Si1 O1 1.598(4) . ?
Si1 C57 1.876(8) . ?
Si1 C58 1.881(7) . ?
Si1 C59 1.880(7) . ?
N1 C1 1.385(6) . ?
N1 C12 1.396(6) . ?
N2 N3 1.342(6) . ?
N2 C21 1.354(7) . ?
N3 N4 1.302(6) . ?
N4 N5 1.340(6) . ?
N4 C22 1.491(7) . ?
N5 C21 1.334(7) . ?
N6 N7 1.322(6) . ?
N6 C25 1.347(6) . ?
N7 N8 1.313(6) . ?
N8 N9 1.332(6) . ?
N8 C26 1.473(7) . ?
N9 C25 1.341(6) . ?
N10 C29 1.385(6) . ?
N10 C40 1.381(6) . ?
N11 N12 1.327(7) . ?
N11 C49 1.356(7) . ?
N12 N13 1.301(7) . ?
N13 N14 1.330(8) . ?
N13 C50 1.526(9) . ?
N14 C49 1.334(7) . ?
N15 N16 1.335(6) . ?
N15 C53 1.341(7) . ?
N16 N17 1.296(7) . ?
N17 N18 1.324(7) . ?
N17 C54 1.499(7) . ?
N18 C53 1.335(7) . ?
C1 C2 1.397(7) . ?
C1 C6 1.418(6) . ?
C2 C3 1.390(7) . ?
C2 C21 1.474(7) . ?
C3 C4 1.401(7) . ?
C4 C5 1.398(7) . ?
C4 C13 1.529(8) . ?
C5 C6 1.396(7) . ?
C6 C7 1.429(7) . ?
C7 C8 1.396(7) . ?
C7 C12 1.410(7) . ?
C8 C9 1.379(8) . ?
C9 C10 1.400(7) . ?
C9 C17 1.536(7) . ?
C10 C11 1.397(7) . ?
C11 C12 1.408(7) . ?
C11 C25 1.464(7) . ?
C13 C14 1.525(9) . ?
C13 C15 1.525(10) . ?
C13 C16 1.524(10) . ?
C17 C18 1.513(10) . ?
C17 C19 1.517(10) . ?
C17 C20 1.509(10) . ?
C17 C18A 1.512(10) . ?
C17 C19A 1.533(10) . ?
C17 C20A 1.515(10) . ?
C19 C20 1.86(3) . ?
C22 C23 1.441(13) . ?
C22 C24 1.574(13) . ?
C22 C23A 1.49(2) . ?
C22 C24A 1.27(2) . ?
C26 C27 1.505(9) . ?
C26 C28 1.513(8) . ?
C29 C30 1.419(7) . ?
C29 C34 1.415(7) . ?
C30 C31 1.397(7) . ?
C30 C49 1.453(8) . ?
C31 C32 1.390(9) . ?
C32 C33 1.381(10) . ?
C32 C41 1.544(8) . ?
C33 C34 1.395(7) . ?
C34 C35 1.433(8) . ?
C35 C36 1.382(8) . ?
C35 C40 1.434(7) . ?
C36 C37 1.381(8) . ?
C37 C38 1.395(8) . ?
C37 C45 1.528(9) . ?
C38 C39 1.402(8) . ?
C39 C40 1.413(7) . ?
C39 C53 1.464(7) . ?
C41 C42 1.536(9) . ?
C41 C43 1.521(9) . ?
C41 C44 1.565(9) . ?
C41 C42A 1.531(9) . ?
C41 C43A 1.556(9) . ?
C41 C44A 1.537(9) . ?
C45 C46 1.541(10) . ?
C45 C47 1.531(9) . ?
C45 C48 1.532(10) . ?
C50 C51 1.467(11) . ?
C50 C52 1.474(11) . ?
C50 C51A 1.497(11) . ?
C50 C52A 1.468(12) . ?
C54 C55 1.480(13) . ?
C54 C56 1.475(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 N1 103.91(14) . . ?
O1 Yb1 N2 156.65(15) . . ?
O1 Yb1 N6 76.27(15) . . ?
O1 Yb1 N10 89.25(14) . . ?
O1 Yb1 N11 125.65(15) . . ?
O1 Yb1 N15 79.05(15) . . ?
N1 Yb1 N2 73.54(14) . . ?
N1 Yb1 N6 74.74(14) . . ?
N1 Yb1 N10 155.37(14) . . ?
N1 Yb1 N11 110.42(15) . . ?
N1 Yb1 N15 83.79(14) . . ?
N6 Yb1 N2 123.64(15) . . ?
N10 Yb1 N2 86.09(14) . . ?
N10 Yb1 N6 129.27(13) . . ?
N10 Yb1 N11 76.49(14) . . ?
N10 Yb1 N15 78.31(13) . . ?
N11 Yb1 N2 75.33(15) . . ?
N11 Yb1 N6 73.87(14) . . ?
N11 Yb1 N15 143.93(14) . . ?
N15 Yb1 N2 77.60(15) . . ?
N15 Yb1 N6 141.99(14) . . ?
O1 Si1 C57 110.8(3) . . ?
O1 Si1 C58 110.7(3) . . ?
O1 Si1 C59 109.8(3) . . ?
C57 Si1 C58 108.9(4) . . ?
C57 Si1 C59 108.2(4) . . ?
C59 Si1 C58 108.4(4) . . ?
Si1 O1 Yb1 169.8(2) . . ?
C1 N1 Yb1 127.3(3) . . ?
C1 N1 C12 103.6(4) . . ?
C12 N1 Yb1 119.7(3) . . ?
N3 N2 Yb1 122.0(3) . . ?
N3 N2 C21 106.6(4) . . ?
C21 N2 Yb1 130.9(3) . . ?
N4 N3 N2 105.1(4) . . ?
N3 N4 N5 115.2(4) . . ?
N3 N4 C22 121.7(5) . . ?
N5 N4 C22 123.0(5) . . ?
C21 N5 N4 101.4(4) . . ?
N7 N6 Yb1 124.3(3) . . ?
N7 N6 C25 107.5(4) . . ?
C25 N6 Yb1 123.6(3) . . ?
N8 N7 N6 105.7(4) . . ?
N7 N8 N9 113.8(4) . . ?
N7 N8 C26 123.6(4) . . ?
N9 N8 C26 122.5(4) . . ?
N8 N9 C25 102.4(4) . . ?
C29 N10 Yb1 128.6(3) . . ?
C40 N10 Yb1 124.6(3) . . ?
C40 N10 C29 104.0(4) . . ?
N12 N11 Yb1 119.3(3) . . ?
N12 N11 C49 107.4(5) . . ?
C49 N11 Yb1 132.4(4) . . ?
N13 N12 N11 105.5(5) . . ?
N12 N13 N14 114.3(5) . . ?
N12 N13 C50 119.6(7) . . ?
N14 N13 C50 126.0(6) . . ?
N13 N14 C49 102.7(5) . . ?
N16 N15 Yb1 122.0(3) . . ?
N16 N15 C53 106.8(4) . . ?
C53 N15 Yb1 127.1(3) . . ?
N17 N16 N15 105.2(4) . . ?
N16 N17 N18 115.0(4) . . ?
N16 N17 C54 122.9(5) . . ?
N18 N17 C54 122.0(5) . . ?
N17 N18 C53 101.8(5) . . ?
N1 C1 C2 129.4(4) . . ?
N1 C1 C6 112.2(4) . . ?
C2 C1 C6 118.4(5) . . ?
C1 C2 C21 121.2(5) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C21 119.2(5) . . ?
C2 C3 C4 123.2(5) . . ?
C3 C4 C13 123.3(5) . . ?
C5 C4 C3 116.9(5) . . ?
C5 C4 C13 119.8(5) . . ?
C6 C5 C4 121.2(5) . . ?
C1 C6 C7 106.1(4) . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C7 133.1(4) . . ?
C8 C7 C6 133.8(5) . . ?
C8 C7 C12 121.3(5) . . ?
C12 C7 C6 104.8(4) . . ?
C9 C8 C7 120.7(5) . . ?
C8 C9 C10 118.0(5) . . ?
C8 C9 C17 122.7(5) . . ?
C10 C9 C17 119.3(5) . . ?
C11 C10 C9 122.7(5) . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 C25 119.0(5) . . ?
C12 C11 C25 122.1(4) . . ?
N1 C12 C7 113.1(4) . . ?
N1 C12 C11 128.7(4) . . ?
C11 C12 C7 118.2(4) . . ?
C14 C13 C4 111.8(5) . . ?
C15 C13 C4 109.5(6) . . ?
C15 C13 C14 107.3(7) . . ?
C16 C13 C4 109.0(5) . . ?
C16 C13 C14 109.2(6) . . ?
C16 C13 C15 110.0(7) . . ?
C18 C17 C9 112(3) . . ?
C18 C17 C19 104(3) . . ?
C19 C17 C9 115.4(9) . . ?
C20 C17 C9 112.5(9) . . ?
C20 C17 C18 131(3) . . ?
C20 C17 C19 75.9(12) . . ?
C18A C17 C9 112(3) . . ?
C18A C17 C19A 106(3) . . ?
C18A C17 C20A 93(3) . . ?
C19A C17 C9 104.7(7) . . ?
C20A C17 C9 105.7(9) . . ?
C20A C17 C19A 134.4(12) . . ?
C17 C19 C20 51.9(7) . . ?
C17 C20 C19 52.3(7) . . ?
N2 C21 C2 124.6(5) . . ?
N5 C21 N2 111.7(4) . . ?
N5 C21 C2 123.7(5) . . ?
N4 C22 C24 109.5(6) . . ?
N4 C22 C23A 109.0(9) . . ?
C23 C22 N4 111.2(7) . . ?
C23 C22 C24 112.3(8) . . ?
C24A C22 N4 110.2(11) . . ?
C24A C22 C23A 128.2(15) . . ?
N6 C25 C11 124.7(4) . . ?
N9 C25 N6 110.5(4) . . ?
N9 C25 C11 124.8(4) . . ?
N8 C26 C27 109.4(5) . . ?
N8 C26 C28 110.8(5) . . ?
C27 C26 C28 113.7(6) . . ?
N10 C29 C30 130.5(5) . . ?
N10 C29 C34 113.1(4) . . ?
C34 C29 C30 116.4(4) . . ?
C29 C30 C49 122.9(4) . . ?
C31 C30 C29 119.3(5) . . ?
C31 C30 C49 117.8(5) . . ?
C32 C31 C30 123.7(6) . . ?
C31 C32 C41 119.9(6) . . ?
C33 C32 C31 117.2(5) . . ?
C33 C32 C41 122.9(6) . . ?
C32 C33 C34 120.9(6) . . ?
C29 C34 C35 105.4(4) . . ?
C33 C34 C29 122.5(5) . . ?
C33 C34 C35 132.2(6) . . ?
C34 C35 C40 105.0(5) . . ?
C36 C35 C34 132.4(5) . . ?
C36 C35 C40 122.6(5) . . ?
C37 C36 C35 121.2(5) . . ?
C36 C37 C38 116.7(5) . . ?
C36 C37 C45 123.5(6) . . ?
C38 C37 C45 119.8(6) . . ?
C37 C38 C39 124.4(5) . . ?
C38 C39 C40 118.7(5) . . ?
C38 C39 C53 117.4(5) . . ?
C40 C39 C53 123.9(5) . . ?
N10 C40 C35 112.5(4) . . ?
N10 C40 C39 131.1(4) . . ?
C39 C40 C35 116.4(5) . . ?
C32 C41 C44 108.0(6) . . ?
C32 C41 C43A 103.2(8) . . ?
C42 C41 C32 108.4(11) . . ?
C42 C41 C44 107.0(12) . . ?
C43 C41 C32 113.5(7) . . ?
C43 C41 C42 110.6(14) . . ?
C43 C41 C44 109.1(9) . . ?
C42A C41 C32 113.2(12) . . ?
C42A C41 C43A 98.2(14) . . ?
C42A C41 C44A 132.3(13) . . ?
C44A C41 C32 108.2(7) . . ?
C44A C41 C43A 94.3(12) . . ?
C37 C45 C46 111.7(6) . . ?
C37 C45 C47 108.7(5) . . ?
C37 C45 C48 110.5(6) . . ?
C47 C45 C46 109.7(6) . . ?
C48 C45 C46 106.9(6) . . ?
C48 C45 C47 109.3(7) . . ?
N11 C49 C30 124.9(5) . . ?
N14 C49 N11 110.1(6) . . ?
N14 C49 C30 125.0(5) . . ?
C51 C50 N13 110.7(10) . . ?
C51 C50 C52 120.3(12) . . ?
C52 C50 N13 110.2(8) . . ?
C51A C50 N13 104.5(9) . . ?
C52A C50 N13 104.8(11) . . ?
C52A C50 C51A 118.3(13) . . ?
N15 C53 C39 125.6(5) . . ?
N18 C53 N15 111.1(5) . . ?
N18 C53 C39 123.2(5) . . ?
C55 C54 N17 108.7(6) . . ?
C56 C54 N17 109.0(6) . . ?
C56 C54 C55 114.1(8) . . ?

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

data_uvic005
_database_code_depnum_ccdc_archive 'CCDC 1853584'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_vrf_PLAT234_uvic005             
;
RESPONSE: This large Hirschfeld distortion is due to exaggerated
motion of isopropyl and t-Bu groups. We elected to not model this 
disorder further because the quality of the structre is lower than 
usual and primarily confirms the connectivity. 
;

_vrf_THETM01_uvic005             
;
RESPONSE: Despite the utilization of synchrotron radiation, data were
only observed to a resolution of 0.9 \%A. The connectivity of the 
molecule was confirmed and is the focus of the study.
;

_vrf_PLAT201_uvic005             
;
RESPONSE: Disordered nitrogen and carbon atoms were refined with 
isotropic atomic displacement parameters. This is so as to not
over-analyze the structure but to confirm connectivity.
;

_vrf_PLAT213_uvic005             
;
RESPONSE: There is considerable disorder in the periphery of the 
complex. Some was more well modeled as disordered over two sites, 
other disorder was left with atoms exhibiting slightly exaggerated
motion in the form of prolate ADP's.
;

_vrf_PLAT220_uvic005             
;
RESPONSE: This is a result of the disorder and exaggerated motion in 
periphery of the molecule. The connectivity is unequivocal and correct.
;

_vrf_PLAT242_uvic005             
;
RESPONSE: As above. Disorder in the peripheral groups is the cause of
this alert and discrepancy within the model.
;

_vrf_PLAT342_uvic005             
;
RESPONSE: Due to lower than desired data quality and considerable disorder
and positional motion of the complex bond precision is lower than desired.
The connectivity is, however, unequivocal.
;

_vrf_PLAT971_uvic005             
;
RESPONSE: There is some residual electron density about the Sm atoms that 
cannot be accounted for. It is uniformly spaced around the Sm centers and
may be due to the low data quality described above.
;

_vrf_PLAT973_uvic005             
;
RESPONSE: As above with PLAT971 alert.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
Sm(κ3-CzTiPr)(κ3-μ-CzTiPr)(μ-OH)2Sm(κ3-CzTiPr)(κ2-CzTiPr)
_chemical_name_common            '[Sm(CzTiPr)2]2(mu-OH)2'
_chemical_melting_point          unknown
_chemical_formula_moiety         'C112 H144 N36 O2 Sm2, 0.5(C7 H8)'
_chemical_formula_sum            'C115.50 H148 N36 O2 Sm2'
_chemical_formula_weight         2373.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0090 0.0040 '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 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1960 7.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.4900(19)
_cell_length_b                   19.382(2)
_cell_length_c                   21.328(2)
_cell_angle_alpha                73.382(3)
_cell_angle_beta                 72.642(3)
_cell_angle_gamma                89.771(3)
_cell_volume                     6209.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      35.14

_exptl_crystal_description       tablet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             2466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.746
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2586
_exptl_absorpt_correction_T_max  0.4370
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.0332
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'multi-layer toroidal'
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            50956
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         35.632
_diffrn_reflns_theta_full        35.632
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             18131
_reflns_number_gt                11342
_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.

Reflection 0 -1 1 was omited from the data due to being eclipsed
by the beamstop.

Data to a resolution of 0.9 Å were employed during refinement.
Higher resolution data were poorly agreeing and inflated the 
agreement statistics. Inspection of the data revealed that 0.9 Å
is a reasonable cut-off. The model still shows the connectivity.
;

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
The toluene of crystallization was found to be best modeled as a half
occupancy molecule (reasonable displacememt parameters). Rotationally
and positionally disordered t-Bu groups were modeled at 50% 
occupancy with isotropic displacement parameters. Disordered coordinating
tetrazole and Sm-bridging oxygen atoms were modeled at 2/3:1/3 occupancy.
Mild similarity restraints were applied to the displacement parameters
and bond distances of minor component disordered atoms to mimic 
those of the majority component. The carbon atom and one nitrogen of 
one disordered tetrazole were modeled as occupying the same position 
within the structure.

Rigid body restraints were applied to the partial occupancy toluene of
crystallization.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1706P)²+3.0948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18131
_refine_ls_number_parameters     1371
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.2805
_refine_ls_wR_factor_gt          0.2425
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.64839(3) 0.74678(3) 0.24782(3) 0.0557(2) Uani 1 1 d . . . . .
Sm2 Sm 0.49792(3) 0.88489(3) 0.28704(3) 0.0524(2) Uani 1 1 d . . . . .
O1 O 0.5152(5) 0.7807(4) 0.2608(5) 0.085(3) Uani 1 1 d . . . . .
O2A O 0.6391(6) 0.8705(5) 0.2341(5) 0.058(3) Uiso 0.6667 1 d . . P A 1
O2B O 0.6114(18) 0.8270(15) 0.3182(16) 0.092(8) Uiso 0.3333 1 d . . P A 2
N1 N 0.7695(7) 0.6986(5) 0.1711(5) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.9009(6) 0.7524(8) 0.3047(7) 0.093(4) Uani 1 1 d . . . . .
N3 N 0.8653(8) 0.8089(7) 0.3185(6) 0.086(3) Uani 1 1 d . . . . .
N4 N 0.7999(7) 0.8267(6) 0.2973(6) 0.082(3) Uani 1 1 d . . . . .
N5 N 0.7910(6) 0.7767(6) 0.2668(5) 0.074(3) Uani 1 1 d . . . . .
N6 N 0.6381(9) 0.7813(6) 0.1255(5) 0.097(4) Uani 1 1 d . . . . .
N7 N 0.5792(13) 0.8283(8) 0.1097(7) 0.140(6) Uani 1 1 d . . . . .
N8 N 0.5732(15) 0.8195(9) 0.0533(8) 0.160(8) Uani 1 1 d . . . . .
N9 N 0.6125(16) 0.7690(9) 0.0321(8) 0.173(9) Uani 1 1 d . . . . .
N10 N 0.6561(5) 0.6303(4) 0.3360(4) 0.052(2) Uani 1 1 d . . . . .
N15 N 0.5627(6) 0.6431(5) 0.2346(5) 0.069(3) Uani 1 1 d . . . . .
N16 N 0.4996(8) 0.6538(6) 0.2052(6) 0.084(3) Uani 1 1 d . . . . .
N17 N 0.4862(9) 0.5915(7) 0.1955(7) 0.101(4) Uani 1 1 d . . . . .
N18 N 0.5340(9) 0.5406(6) 0.2169(6) 0.095(4) Uani 1 1 d . . . . .
N19 N 0.3966(5) 0.9370(4) 0.3741(4) 0.051(2) Uani 1 1 d . . . . .
N20 N 0.4120(6) 0.7823(5) 0.3967(5) 0.070(3) Uani 1 1 d . . . . .
N21 N 0.4395(6) 0.7169(6) 0.4084(7) 0.096(4) Uani 1 1 d . . . . .
N22 N 0.3755(7) 0.6743(5) 0.4579(6) 0.091(4) Uani 1 1 d . . . . .
N23 N 0.3063(6) 0.7064(6) 0.4784(6) 0.092(4) Uani 1 1 d . . . . .
N24 N 0.5766(5) 0.9881(4) 0.3056(4) 0.0485(19) Uani 1 1 d . . . . .
N25 N 0.6597(6) 0.9930(5) 0.2947(5) 0.065(2) Uani 1 1 d . . . . .
N26 N 0.6792(6) 1.0587(6) 0.2953(5) 0.077(3) Uani 1 1 d . . . . .
N27 N 0.6115(7) 1.0977(5) 0.3055(5) 0.072(3) Uani 1 1 d . . . . .
N28 N 0.4689(6) 0.9911(4) 0.1990(4) 0.058(2) Uani 1 1 d . . . . .
N29 N 0.3597(6) 0.8523(5) 0.2692(5) 0.070(3) Uani 1 1 d . . . . .
N30 N 0.3283(7) 0.7836(6) 0.2869(8) 0.105(4) Uani 1 1 d . . . . .
N31 N 0.2499(8) 0.7861(7) 0.2836(8) 0.111(4) Uani 1 1 d . . . . .
N32 N 0.2271(7) 0.8533(6) 0.2611(7) 0.100(4) Uani 1 1 d . . . . .
C1 C 0.8295(9) 0.6643(7) 0.1937(7) 0.085(4) Uani 1 1 d . . . . .
C2 C 0.8679(7) 0.6727(7) 0.2425(7) 0.076(4) Uani 1 1 d . . . . .
C3 C 0.9289(9) 0.6266(9) 0.2586(9) 0.107(5) Uani 1 1 d . . . . .
H3 H 0.954734 0.632478 0.291244 0.128 Uiso 1 1 calc R U . . .
C4 C 0.9533(10) 0.5702(10) 0.2267(11) 0.120(6) Uani 1 1 d . . . . .
C5 C 0.9170(12) 0.5640(10) 0.1802(10) 0.114(6) Uani 1 1 d . . . . .
H5 H 0.932647 0.526433 0.159688 0.137 Uiso 1 1 calc R U . . .
C6 C 0.8584(10) 0.6083(8) 0.1599(8) 0.092(5) Uani 1 1 d . . . . .
C7 C 0.8142(11) 0.6143(8) 0.1144(7) 0.097(5) Uani 1 1 d . . . . .
C8 C 0.8175(14) 0.5804(9) 0.0638(9) 0.126(7) Uani 1 1 d . . . . .
H8 H 0.856852 0.545102 0.057667 0.151 Uiso 1 1 calc R U . . .
C9 C 0.764(2) 0.5973(10) 0.0216(9) 0.164(11) Uani 1 1 d . . . . .
C10 C 0.7157(13) 0.6532(9) 0.0273(7) 0.121(7) Uani 1 1 d . . . . .
H10 H 0.683189 0.668638 -0.003421 0.145 Uiso 1 1 calc R U . . .
C11 C 0.7115(12) 0.6892(7) 0.0758(7) 0.095(5) Uani 1 1 d . . . . .
C12 C 0.7601(10) 0.6702(6) 0.1206(7) 0.085(4) Uani 1 1 d . . . . .
C13 C 0.8533(8) 0.7330(7) 0.2718(7) 0.072(3) Uani 1 1 d . . . . .
C14 C 0.8964(11) 0.8490(10) 0.3573(11) 0.125(6) Uani 1 1 d . . . . .
H14 H 0.922961 0.814109 0.388303 0.150 Uiso 1 1 calc R U . . .
C15 C 0.8237(14) 0.8771(11) 0.4020(13) 0.158(8) Uani 1 1 d . . . . .
H15A H 0.782172 0.836693 0.433380 0.237 Uiso 1 1 calc R U . . .
H15B H 0.845367 0.901666 0.428814 0.237 Uiso 1 1 calc R U . . .
H15C H 0.796018 0.911279 0.373049 0.237 Uiso 1 1 calc R U . . .
C16 C 0.964(2) 0.9032(17) 0.3073(11) 0.28(2) Uani 1 1 d . . . . .
H16A H 0.986482 0.931030 0.331345 0.416 Uiso 1 1 calc R U . . .
H16B H 1.010285 0.879052 0.283404 0.416 Uiso 1 1 calc R U . . .
H16C H 0.941052 0.935920 0.273749 0.416 Uiso 1 1 calc R U . . .
C17 C 1.0216(13) 0.5231(13) 0.2522(14) 0.153(9) Uani 1 1 d . . . . .
C18 C 0.995(2) 0.489(2) 0.3259(18) 0.31(3) Uani 1 1 d . . . . .
H18A H 0.939725 0.461175 0.340367 0.465 Uiso 1 1 calc R U . . .
H18B H 1.037526 0.456098 0.337702 0.465 Uiso 1 1 calc R U . . .
H18C H 0.990604 0.525854 0.349561 0.465 Uiso 1 1 calc R U . . .
C19 C 1.0239(15) 0.4573(14) 0.2213(18) 0.228(15) Uani 1 1 d . . . . .
H19A H 1.041332 0.475632 0.170995 0.342 Uiso 1 1 calc R U . . .
H19B H 1.064651 0.424283 0.235510 0.342 Uiso 1 1 calc R U . . .
H19C H 0.966944 0.431393 0.238494 0.342 Uiso 1 1 calc R U . . .
C20 C 1.1052(13) 0.5675(15) 0.221(2) 0.29(2) Uani 1 1 d . . . . .
H20A H 1.116234 0.587847 0.171441 0.439 Uiso 1 1 calc R U . . .
H20B H 1.103720 0.606878 0.241790 0.439 Uiso 1 1 calc R U . . .
H20C H 1.150642 0.537122 0.229930 0.439 Uiso 1 1 calc R U . . .
C21 C 0.770(3) 0.5571(13) -0.0325(11) 0.206(15) Uani 1 1 d . . . . .
C22 C 0.672(3) 0.525(2) -0.013(2) 0.29(2) Uani 1 1 d . . . . .
H22A H 0.635560 0.564416 -0.017487 0.440 Uiso 1 1 calc R U . . .
H22B H 0.668684 0.497012 -0.044110 0.440 Uiso 1 1 calc R U . . .
H22C H 0.653843 0.492903 0.034573 0.440 Uiso 1 1 calc R U . . .
C23 C 0.814(3) 0.4945(12) -0.0238(11) 0.31(3) Uani 1 1 d . . . . .
H23A H 0.793212 0.464374 0.024313 0.461 Uiso 1 1 calc R U . . .
H23B H 0.805571 0.467081 -0.053708 0.461 Uiso 1 1 calc R U . . .
H23C H 0.875377 0.508615 -0.035885 0.461 Uiso 1 1 calc R U . . .
C24 C 0.789(3) 0.6111(12) -0.0993(10) 0.38(3) Uani 1 1 d . . . . .
H24A H 0.751584 0.650352 -0.095636 0.567 Uiso 1 1 calc R U . . .
H24B H 0.848397 0.630407 -0.114726 0.567 Uiso 1 1 calc R U . . .
H24C H 0.778590 0.588874 -0.132548 0.567 Uiso 1 1 calc R U . . .
C25 C 0.6599(13) 0.7461(9) 0.0771(8) 0.113(6) Uani 1 1 d . . . . .
C26 C 0.507(3) 0.8634(14) 0.0250(16) 0.188(14) Uani 1 1 d . . . . .
H26 H 0.494967 0.839670 -0.007480 0.226 Uiso 1 1 calc R U . . .
C27 C 0.428(2) 0.868(2) 0.0708(19) 0.227(18) Uani 1 1 d . . . . .
H27A H 0.399699 0.819607 0.096224 0.341 Uiso 1 1 calc R U . . .
H27B H 0.436208 0.892457 0.103275 0.341 Uiso 1 1 calc R U . . .
H27C H 0.392325 0.896149 0.044965 0.341 Uiso 1 1 calc R U . . .
C28 C 0.5615(18) 0.9327(12) -0.0194(10) 0.193(14) Uani 1 1 d . . . . .
H28A H 0.614882 0.921476 -0.048761 0.290 Uiso 1 1 calc R U . . .
H28B H 0.530526 0.962691 -0.048353 0.290 Uiso 1 1 calc R U . . .
H28C H 0.574409 0.958999 0.009957 0.290 Uiso 1 1 calc R U . . .
C29 C 0.6944(6) 0.6256(5) 0.3855(5) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.6943(7) 0.6684(5) 0.4283(6) 0.057(3) Uani 1 1 d . . . . .
C31 C 0.7380(7) 0.6518(6) 0.4744(6) 0.063(3) Uani 1 1 d . . . . .
H31 H 0.735553 0.682210 0.502726 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7876(7) 0.5914(7) 0.4828(7) 0.075(3) Uani 1 1 d . . . . .
C33 C 0.7876(8) 0.5484(7) 0.4412(6) 0.074(3) Uani 1 1 d . . . . .
H33 H 0.820772 0.508075 0.443629 0.088 Uiso 1 1 calc R U . . .
C34 C 0.7399(6) 0.5628(6) 0.3956(5) 0.055(3) Uani 1 1 d . . . . .
C35 C 0.7260(7) 0.5260(6) 0.3497(5) 0.059(3) Uani 1 1 d . . . . .
C36 C 0.7531(8) 0.4594(6) 0.3398(7) 0.079(4) Uani 1 1 d . . . . .
H36 H 0.789825 0.432566 0.362630 0.094 Uiso 1 1 calc R U . . .
C37 C 0.7224(9) 0.4354(7) 0.2939(7) 0.079(4) Uani 1 1 d . . . . .
C38 C 0.6664(9) 0.4755(7) 0.2636(7) 0.080(4) Uani 1 1 d . . . . .
H38 H 0.643895 0.457185 0.234789 0.096 Uiso 1 1 calc R U . . .
C39 C 0.6421(8) 0.5407(6) 0.2735(6) 0.064(3) Uani 1 1 d . . . . .
C40 C 0.6736(7) 0.5669(5) 0.3158(6) 0.058(3) Uani 1 1 d . . . . .
C42 C 0.5317(8) 0.8695(7) 0.4781(6) 0.071(3) Uani 1 1 d . . . . .
H42A H 0.503367 0.901834 0.446759 0.085 Uiso 0.6667 1 calc R U P B 1
H42B H 0.510895 0.892177 0.437971 0.085 Uiso 0.3333 1 calc R U P C 2
C43 C 0.4643(9) 0.8319(9) 0.5413(7) 0.104(5) Uani 1 1 d . . . . .
H43A H 0.435874 0.867193 0.563441 0.155 Uiso 1 1 calc R U . . .
H43B H 0.422637 0.805388 0.530292 0.155 Uiso 1 1 calc R U . . .
H43C H 0.489284 0.797896 0.572649 0.155 Uiso 1 1 calc R U . . .
C44 C 0.5995(11) 0.9176(8) 0.4862(7) 0.103(5) Uani 1 1 d . . . . .
H44A H 0.641517 0.940291 0.441177 0.154 Uiso 1 1 calc R U . . .
H44B H 0.571996 0.955179 0.505420 0.154 Uiso 1 1 calc R U . . .
H44C H 0.628179 0.887973 0.517328 0.154 Uiso 1 1 calc R U . . .
C45 C 0.8390(9) 0.5792(9) 0.5330(8) 0.098(5) Uani 1 1 d . . . . .
C46 C 0.7787(10) 0.5634(10) 0.6039(8) 0.111(5) Uani 1 1 d . . . . .
H46A H 0.736983 0.523252 0.612453 0.167 Uiso 1 1 calc R U . . .
H46B H 0.810468 0.550092 0.637195 0.167 Uiso 1 1 calc R U . . .
H46C H 0.749051 0.606349 0.608791 0.167 Uiso 1 1 calc R U . . .
C47 C 0.9052(17) 0.6376(15) 0.5121(16) 0.27(2) Uani 1 1 d . . . . .
H47A H 0.941000 0.643247 0.464823 0.405 Uiso 1 1 calc R U . . .
H47B H 0.878963 0.682583 0.514539 0.405 Uiso 1 1 calc R U . . .
H47C H 0.940380 0.626326 0.542944 0.405 Uiso 1 1 calc R U . . .
C48 C 0.8876(15) 0.5094(15) 0.5320(12) 0.199(13) Uani 1 1 d . . . . .
H48A H 0.846253 0.467448 0.545689 0.298 Uiso 1 1 calc R U . . .
H48B H 0.926021 0.515265 0.485413 0.298 Uiso 1 1 calc R U . . .
H48C H 0.920882 0.501878 0.564158 0.298 Uiso 1 1 calc R U . . .
C49 C 0.7445(12) 0.3605(7) 0.2807(8) 0.102(5) Uani 1 1 d . . . . .
C50 C 0.6622(11) 0.3136(7) 0.2989(9) 0.120(6) Uani 1 1 d . . . . .
H50A H 0.626868 0.338834 0.271380 0.180 Uiso 1 1 calc R U . . .
H50B H 0.675676 0.267782 0.288995 0.180 Uiso 1 1 calc R U . . .
H50C H 0.631157 0.304047 0.347882 0.180 Uiso 1 1 calc R U . . .
C51 C 0.7997(12) 0.3218(8) 0.3231(9) 0.118(6) Uani 1 1 d . . . . .
H51A H 0.768072 0.310799 0.372207 0.176 Uiso 1 1 calc R U . . .
H51B H 0.814839 0.276694 0.312190 0.176 Uiso 1 1 calc R U . . .
H51C H 0.851796 0.352829 0.312382 0.176 Uiso 1 1 calc R U . . .
C52 C 0.7947(13) 0.3770(9) 0.2049(8) 0.126(7) Uani 1 1 d . . . . .
H52A H 0.759778 0.402066 0.176897 0.189 Uiso 1 1 calc R U . . .
H52B H 0.846814 0.407901 0.194510 0.189 Uiso 1 1 calc R U . . .
H52C H 0.809857 0.331766 0.194318 0.189 Uiso 1 1 calc R U . . .
C53 C 0.5829(8) 0.5742(6) 0.2414(6) 0.065(3) Uani 1 1 d . . . . .
C54 C 0.4252(14) 0.5811(11) 0.1579(12) 0.139(7) Uani 1 1 d . . . . .
H54 H 0.393089 0.625026 0.150039 0.167 Uiso 1 1 calc R U . . .
C55 C 0.3625(14) 0.5165(11) 0.2049(12) 0.149(8) Uani 1 1 d . . . . .
H55A H 0.321571 0.507954 0.182252 0.223 Uiso 1 1 calc R U . . .
H55B H 0.393703 0.473622 0.214784 0.223 Uiso 1 1 calc R U . . .
H55C H 0.332004 0.526365 0.248107 0.223 Uiso 1 1 calc R U . . .
C56 C 0.4794(19) 0.5743(17) 0.0874(12) 0.218(14) Uani 1 1 d . . . . .
H56A H 0.441714 0.567425 0.061375 0.327 Uiso 1 1 calc R U . . .
H56B H 0.517747 0.618344 0.061561 0.327 Uiso 1 1 calc R U . . .
H56C H 0.513172 0.532632 0.094524 0.327 Uiso 1 1 calc R U . . .
C57 C 0.3136(7) 0.9068(6) 0.4120(6) 0.066(3) Uani 1 1 d . . . . .
C58 C 0.2809(7) 0.8351(6) 0.4432(6) 0.065(3) Uani 1 1 d . . . . .
C59 C 0.1949(7) 0.8200(7) 0.4842(7) 0.079(4) Uani 1 1 d . . . . .
H59 H 0.174012 0.771115 0.508652 0.095 Uiso 1 1 calc R U . . .
C60 C 0.1402(8) 0.8724(8) 0.4907(7) 0.083(4) Uani 1 1 d . . . . .
C61 C 0.1721(8) 0.9436(8) 0.4596(6) 0.081(4) Uani 1 1 d . . . . .
H61 H 0.135703 0.980981 0.465023 0.097 Uiso 1 1 calc R U . . .
C62 C 0.2563(6) 0.9607(6) 0.4209(5) 0.060(3) Uani 1 1 d . . . . .
C63 C 0.3085(7) 1.0276(6) 0.3868(6) 0.061(3) Uani 1 1 d . . . . .
C64 C 0.2901(8) 1.1007(6) 0.3727(6) 0.068(3) Uani 1 1 d . . . . .
H64 H 0.232452 1.111763 0.386533 0.082 Uiso 1 1 calc R U . . .
C65 C 0.3526(7) 1.1552(6) 0.3401(6) 0.062(3) Uani 1 1 d . . . . .
C66 C 0.4376(8) 1.1379(6) 0.3194(5) 0.065(3) Uani 1 1 d . . . . .
H66 H 0.482217 1.175877 0.298089 0.078 Uiso 1 1 calc R U . . .
C67 C 0.4580(6) 1.0657(5) 0.3294(5) 0.049(2) Uani 1 1 d . . . . .
C68 C 0.3934(7) 1.0105(6) 0.3608(5) 0.058(3) Uani 1 1 d . . . . .
C69 C 0.3339(6) 0.7746(7) 0.4402(7) 0.073(3) Uani 1 1 d . . . . .
C70 C 0.3826(9) 0.5971(7) 0.4849(10) 0.106(6) Uani 1 1 d . . . . .
H70 H 0.325601 0.573884 0.517145 0.127 Uiso 1 1 calc R U . . .
C71 C 0.4454(9) 0.5866(9) 0.5247(9) 0.130(7) Uani 1 1 d . . . . .
H71A H 0.450489 0.534882 0.542964 0.195 Uiso 1 1 calc R U . . .
H71B H 0.501209 0.610817 0.494298 0.195 Uiso 1 1 calc R U . . .
H71C H 0.425491 0.607420 0.562932 0.195 Uiso 1 1 calc R U . . .
C72 C 0.4064(11) 0.5644(8) 0.4282(11) 0.122(6) Uani 1 1 d . . . . .
H72A H 0.411003 0.512645 0.446774 0.183 Uiso 1 1 calc R U . . .
H72B H 0.362589 0.571268 0.404978 0.183 Uiso 1 1 calc R U . . .
H72C H 0.461339 0.587655 0.395290 0.183 Uiso 1 1 calc R U . . .
C73 C 0.0458(7) 0.8497(9) 0.5360(9) 0.102(5) Uani 1 1 d . . . . .
C74 C 0.0110(15) 0.9103(14) 0.5684(19) 0.29(2) Uani 1 1 d . . . . .
H74A H 0.019507 0.956369 0.531903 0.441 Uiso 1 1 calc R U . . .
H74B H -0.050029 0.898528 0.593302 0.441 Uiso 1 1 calc R U . . .
H74C H 0.041518 0.914323 0.600364 0.441 Uiso 1 1 calc R U . . .
C75 C 0.0323(11) 0.7851(13) 0.5899(13) 0.223(16) Uani 1 1 d . . . . .
H75A H 0.065636 0.789048 0.620018 0.335 Uiso 1 1 calc R U . . .
H75B H -0.028448 0.776002 0.616458 0.335 Uiso 1 1 calc R U . . .
H75C H 0.050202 0.745075 0.570883 0.335 Uiso 1 1 calc R U . . .
C76 C 0.0012(14) 0.854(3) 0.4861(16) 0.35(3) Uani 1 1 d . . . . .
H76A H 0.015683 0.901158 0.451269 0.532 Uiso 1 1 calc R U . . .
H76B H 0.018152 0.815829 0.463845 0.532 Uiso 1 1 calc R U . . .
H76C H -0.060499 0.846756 0.509420 0.532 Uiso 1 1 calc R U . . .
C77 C 0.3387(9) 1.2372(7) 0.3225(7) 0.081(4) Uani 1 1 d . . . . .
C78 C 0.3869(12) 1.2767(8) 0.3526(10) 0.117(6) Uani 1 1 d . . . . .
H78A H 0.447952 1.271593 0.334855 0.175 Uiso 1 1 calc R U . . .
H78B H 0.376972 1.328060 0.339806 0.175 Uiso 1 1 calc R U . . .
H78C H 0.367470 1.256583 0.402818 0.175 Uiso 1 1 calc R U . . .
C79 C 0.2452(11) 1.2465(10) 0.3510(13) 0.157(9) Uani 1 1 d . . . . .
H79A H 0.211937 1.220945 0.332033 0.236 Uiso 1 1 calc R U . . .
H79B H 0.226760 1.226546 0.401296 0.236 Uiso 1 1 calc R U . . .
H79C H 0.236262 1.298023 0.338284 0.236 Uiso 1 1 calc R U . . .
C80 C 0.3650(16) 1.2725(9) 0.2448(10) 0.155(9) Uani 1 1 d . . . . .
H80A H 0.333604 1.246865 0.224590 0.232 Uiso 1 1 calc R U . . .
H80B H 0.352056 1.323174 0.234999 0.232 Uiso 1 1 calc R U . . .
H80C H 0.426418 1.270248 0.224896 0.232 Uiso 1 1 calc R U . . .
C81 C 0.5482(7) 1.0513(6) 0.3131(5) 0.054(3) Uani 1 1 d . . . . .
C82 C 0.7652(9) 1.0847(9) 0.2870(11) 0.113(6) Uani 1 1 d . . . . .
H82 H 0.800826 1.043442 0.282246 0.136 Uiso 1 1 calc R U . . .
C83 C 0.7712(10) 1.1005(9) 0.3501(9) 0.107(5) Uani 1 1 d . . . . .
H83A H 0.746386 1.058562 0.390410 0.160 Uiso 1 1 calc R U . . .
H83B H 0.831179 1.110970 0.345406 0.160 Uiso 1 1 calc R U . . .
H83C H 0.739864 1.142521 0.355985 0.160 Uiso 1 1 calc R U . . .
C84 C 0.7966(12) 1.1372(13) 0.2288(14) 0.163(9) Uani 1 1 d . . . . .
H84A H 0.854664 1.153773 0.224411 0.245 Uiso 1 1 calc R U . . .
H84B H 0.797861 1.119299 0.189942 0.245 Uiso 1 1 calc R U . . .
H84C H 0.760592 1.177559 0.228695 0.245 Uiso 1 1 calc R U . . .
C85 C 0.3863(8) 1.0128(6) 0.2056(6) 0.066(3) Uani 1 1 d . . . . .
C86 C 0.3062(8) 0.9713(7) 0.2297(6) 0.075(3) Uani 1 1 d . . . . .
C87 C 0.2330(8) 1.0077(8) 0.2267(7) 0.082(4) Uani 1 1 d . . . . .
H87 H 0.179696 0.979539 0.243809 0.098 Uiso 1 1 calc R U . . .
C88 C 0.2335(10) 1.0813(8) 0.2006(8) 0.090(4) Uani 1 1 d . . . . .
C89 C 0.3118(10) 1.1221(8) 0.1762(7) 0.089(4) Uani 1 1 d . . . . .
H89 H 0.314238 1.172957 0.156941 0.107 Uiso 1 1 calc R U . . .
C90 C 0.3866(8) 1.0899(6) 0.1795(5) 0.068(3) Uani 1 1 d . . . . .
C91 C 0.4745(8) 1.1168(7) 0.1541(6) 0.071(3) Uani 1 1 d . . . . .
C92 C 0.5139(9) 1.1851(7) 0.1246(7) 0.079(4) Uani 1 1 d . . . . .
H92 H 0.480007 1.224877 0.120430 0.095 Uiso 1 1 calc R U . . .
C93 C 0.6007(11) 1.1980(8) 0.1009(7) 0.099(5) Uani 1 1 d . . . . .
C94 C 0.6476(9) 1.1371(8) 0.1069(6) 0.084(4) Uani 1 1 d . . . . .
H94 H 0.708111 1.143921 0.090194 0.100 Uiso 1 1 calc R U . . .
C95 C 0.6074(8) 1.0663(6) 0.1371(6) 0.068(3) Uani 1 1 d . . . . .
C96 C 0.5198(7) 1.0555(6) 0.1645(5) 0.059(3) Uani 1 1 d . . . . .
C97 C 0.2969(8) 0.8926(7) 0.2534(6) 0.075(3) Uani 1 1 d . . . . .
C98 C 0.1936(12) 0.7201(9) 0.3022(14) 0.142(8) Uani 1 1 d . . . . .
H98 H 0.164742 0.726294 0.266055 0.170 Uiso 1 1 calc R U . . .
C99 C 0.2409(18) 0.6596(12) 0.302(3) 0.44(5) Uani 1 1 d . . . . .
H99A H 0.283298 0.668027 0.256229 0.658 Uiso 1 1 calc R U . . .
H99B H 0.269850 0.651883 0.336731 0.658 Uiso 1 1 calc R U . . .
H99C H 0.202324 0.616823 0.311564 0.658 Uiso 1 1 calc R U . . .
C100 C 0.1308(18) 0.7153(16) 0.3640(18) 0.262(19) Uani 1 1 d . . . . .
H10A H 0.101506 0.759692 0.359336 0.393 Uiso 1 1 calc R U . . .
H10B H 0.089521 0.673841 0.375443 0.393 Uiso 1 1 calc R U . . .
H10C H 0.157047 0.708901 0.400610 0.393 Uiso 1 1 calc R U . . .
C101 C 0.1523(12) 1.1174(11) 0.1936(13) 0.134(7) Uani 1 1 d . . . . .
C102 C 0.167(2) 1.191(2) 0.165(2) 0.130(12) Uiso 0.5 1 d . . P D 1
H10D H 0.206766 1.202717 0.118099 0.195 Uiso 0.5 1 calc R U P D 1
H10E H 0.113328 1.212186 0.163772 0.195 Uiso 0.5 1 calc R U P D 1
H10F H 0.192324 1.211626 0.192883 0.195 Uiso 0.5 1 calc R U P D 1
C103 C 0.091(2) 1.091(2) 0.267(2) 0.131(12) Uiso 0.5 1 d . . P D 1
H10G H 0.084879 1.038213 0.282955 0.196 Uiso 0.5 1 calc R U P D 1
H10H H 0.114677 1.108977 0.297570 0.196 Uiso 0.5 1 calc R U P D 1
H10I H 0.035681 1.109538 0.268460 0.196 Uiso 0.5 1 calc R U P D 1
C104 C 0.110(2) 1.070(2) 0.160(2) 0.122(11) Uiso 0.5 1 d . . P D 1
H10J H 0.103913 1.018589 0.187126 0.182 Uiso 0.5 1 calc R U P D 1
H10K H 0.053016 1.085180 0.159891 0.182 Uiso 0.5 1 calc R U P D 1
H10L H 0.145518 1.075595 0.112770 0.182 Uiso 0.5 1 calc R U P D 1
C02A C 0.083(2) 1.077(2) 0.218(2) 0.118(11) Uiso 0.5 1 d . . P D 2
H02A H 0.036067 1.106389 0.210499 0.177 Uiso 0.5 1 calc R U P D 2
H02B H 0.087086 1.039560 0.195208 0.177 Uiso 0.5 1 calc R U P D 2
H02C H 0.071847 1.054715 0.267608 0.177 Uiso 0.5 1 calc R U P D 2
C03A C 0.171(2) 1.165(2) 0.116(2) 0.133(12) Uiso 0.5 1 d . . P D 2
H03A H 0.225179 1.194303 0.100186 0.199 Uiso 0.5 1 calc R U P D 2
H03B H 0.173844 1.132797 0.086935 0.199 Uiso 0.5 1 calc R U P D 2
H03C H 0.124819 1.196287 0.111891 0.199 Uiso 0.5 1 calc R U P D 2
C04A C 0.1475(19) 1.1868(17) 0.2249(17) 0.097(9) Uiso 0.5 1 d . . P D 2
H04A H 0.202419 1.216202 0.204555 0.146 Uiso 0.5 1 calc R U P D 2
H04B H 0.102481 1.216354 0.213803 0.146 Uiso 0.5 1 calc R U P D 2
H04C H 0.134870 1.168902 0.275020 0.146 Uiso 0.5 1 calc R U P D 2
C105 C 0.6499(10) 1.2748(8) 0.0663(8) 0.114(5) Uani 1 1 d D . . . .
C106 C 0.691(2) 1.2822(19) -0.0085(12) 0.108(10) Uiso 0.5 1 d D . P E 1
H10M H 0.650349 1.264364 -0.026649 0.162 Uiso 0.5 1 calc R U P E 1
H10N H 0.709642 1.333196 -0.033939 0.162 Uiso 0.5 1 calc R U P E 1
H10O H 0.740942 1.253919 -0.013686 0.162 Uiso 0.5 1 calc R U P E 1
C107 C 0.694(3) 1.297(2) 0.110(2) 0.156(15) Uiso 0.5 1 d D . P E 1
H10P H 0.654420 1.286915 0.157009 0.233 Uiso 0.5 1 calc R U P E 1
H10Q H 0.743603 1.269228 0.111346 0.233 Uiso 0.5 1 calc R U P E 1
H10R H 0.712303 1.348506 0.091093 0.233 Uiso 0.5 1 calc R U P E 1
C108 C 0.585(2) 1.3301(18) 0.067(2) 0.129(12) Uiso 0.5 1 d D . P E 1
H10S H 0.548833 1.323428 0.039344 0.194 Uiso 0.5 1 calc R U P E 1
H10T H 0.548978 1.323842 0.114237 0.194 Uiso 0.5 1 calc R U P E 1
H10U H 0.614198 1.378865 0.047102 0.194 Uiso 0.5 1 calc R U P E 1
C06A C 0.616(3) 1.324(2) 0.110(2) 0.135(13) Uiso 0.5 1 d D . P E 2
H06A H 0.620905 1.302002 0.156178 0.203 Uiso 0.5 1 calc R U P E 2
H06B H 0.649993 1.370753 0.089013 0.203 Uiso 0.5 1 calc R U P E 2
H06C H 0.556506 1.330327 0.113125 0.203 Uiso 0.5 1 calc R U P E 2
C07A C 0.645(3) 1.304(2) -0.0051(13) 0.135(14) Uiso 0.5 1 d D . P E 2
H07A H 0.667776 1.270116 -0.031149 0.202 Uiso 0.5 1 calc R U P E 2
H07B H 0.585778 1.310322 -0.003551 0.202 Uiso 0.5 1 calc R U P E 2
H07C H 0.679265 1.350749 -0.027663 0.202 Uiso 0.5 1 calc R U P E 2
C08A C 0.7416(15) 1.2780(19) 0.0661(19) 0.111(10) Uiso 0.5 1 d D . P E 2
H08A H 0.743665 1.258635 0.113360 0.167 Uiso 0.5 1 calc R U P E 2
H08B H 0.774146 1.249071 0.037951 0.167 Uiso 0.5 1 calc R U P E 2
H08C H 0.766477 1.328256 0.046960 0.167 Uiso 0.5 1 calc R U P E 2
C110 C 0.8514(13) 0.9158(15) 0.1063(10) 0.159(10) Uani 1 1 d . . . . .
H110 H 0.834085 0.869058 0.144056 0.191 Uiso 0.6667 1 calc R U P F 1
H11Z H 0.853553 0.866292 0.136579 0.191 Uiso 0.3333 1 calc R U P G 2
C111 C 0.9151(16) 0.9558(18) 0.1157(16) 0.219(15) Uani 1 1 d . . . . .
H11A H 0.971161 0.941569 0.094119 0.329 Uiso 1 1 calc R U . . .
H11B H 0.912484 1.007499 0.094639 0.329 Uiso 1 1 calc R U . . .
H11C H 0.906154 0.946389 0.165093 0.329 Uiso 1 1 calc R U . . .
C112 C 0.867(2) 0.9022(19) 0.0346(15) 0.31(2) Uani 1 1 d . . . . .
H11D H 0.927097 0.893278 0.016721 0.461 Uiso 1 1 calc R U . . .
H11E H 0.830271 0.860115 0.040079 0.461 Uiso 1 1 calc R U . . .
H11F H 0.854466 0.944843 0.002378 0.461 Uiso 1 1 calc R U . . .
C41 C 0.6432(9) 0.7331(8) 0.4258(7) 0.089(4) Uani 0.6667 1 d D . P A 1
N11 N 0.6209(7) 0.7676(6) 0.3655(5) 0.043(3) Uani 0.6667 1 d D . P A 1
N12 N 0.5795(7) 0.8224(6) 0.3793(6) 0.045(3) Uani 0.6667 1 d D . P A 1
N13 N 0.5790(8) 0.8190(6) 0.4406(7) 0.054(4) Uani 0.6667 1 d D . P A 1
N14 N 0.6129(7) 0.7640(6) 0.4706(6) 0.045(3) Uani 0.6667 1 d D . P A 1
C41A C 0.6432(9) 0.7331(8) 0.4258(7) 0.089(4) Uani 0.3333 1 d D U P A 2
N11A N 0.5562(18) 0.7045(18) 0.467(2) 0.115(6) Uiso 0.3333 1 d D U P A 2
N12A N 0.5209(19) 0.756(2) 0.492(2) 0.133(8) Uiso 0.3333 1 d D U P A 2
N13A N 0.584(3) 0.8053(18) 0.471(3) 0.117(9) Uiso 0.3333 1 d D U P A 2
N14A N 0.657(2) 0.7779(19) 0.456(2) 0.102(6) Uiso 0.3333 1 d D U P A 2
C109 C 0.6602(8) 1.0231(8) 0.1208(8) 0.095(7) Uiso 0.6667 1 d G . P H 1
N33 N 0.6509(8) 0.9774(8) 0.0814(8) 0.096(5) Uiso 0.6667 1 d G . P H 1
N34 N 0.7233(9) 0.9371(7) 0.0718(7) 0.111(6) Uiso 0.6667 1 d G . P H 1
N35 N 0.7775(7) 0.9579(8) 0.1052(8) 0.105(6) Uiso 0.6667 1 d G . P H 1
N36 N 0.7385(8) 1.0110(7) 0.1355(7) 0.086(5) Uiso 0.6667 1 d G . P H 1
C09A C 0.6641(11) 1.0026(8) 0.1387(10) 0.042(7) Uiso 0.3333 1 d G . P A 2
N36A N 0.7511(10) 0.9986(9) 0.1037(9) 0.056(7) Uiso 0.3333 1 d G . P A 2
N35A N 0.7729(9) 0.9279(11) 0.1318(12) 0.103(12) Uiso 0.3333 1 d G . P A 2
N34A N 0.6993(12) 0.8883(8) 0.1841(10) 0.063(7) Uiso 0.3333 1 d G . P A 2
N33A N 0.6320(9) 0.9344(9) 0.1883(9) 0.054(6) Uiso 0.3333 1 d G . P A 2
C1S C 0.9320(12) 1.2080(10) -0.0366(9) 0.106(10) Uiso 0.5 1 d G . P . .
C2S C 0.9554(10) 1.2418(8) -0.1071(9) 0.086(7) Uiso 0.5 1 d G . P . .
H2S H 0.993979 1.284157 -0.127151 0.103 Uiso 0.5 1 calc R U P . .
C3S C 0.9222(11) 1.2137(9) -0.1483(7) 0.079(7) Uiso 0.5 1 d G . P . .
H3S H 0.938163 1.236782 -0.196520 0.095 Uiso 0.5 1 calc R U P . .
C4S C 0.8657(11) 1.1518(9) -0.1190(9) 0.090(8) Uiso 0.5 1 d G . P . .
H4S H 0.843041 1.132520 -0.147184 0.108 Uiso 0.5 1 calc R U P . .
C5S C 0.8424(11) 1.1180(8) -0.0485(9) 0.108(10) Uiso 0.5 1 d G . P . .
H5S H 0.803733 1.075633 -0.028477 0.130 Uiso 0.5 1 calc R U P . .
C6S C 0.8755(12) 1.1461(10) -0.0073(7) 0.092(8) Uiso 0.5 1 d G . P . .
H6S H 0.859548 1.123007 0.040894 0.111 Uiso 0.5 1 calc R U P . .
C7S C 0.975(3) 1.243(2) 0.007(2) 0.141(14) Uiso 0.5 1 d . . P . .
H7S1 H 0.953628 1.214288 0.056125 0.211 Uiso 0.5 1 calc R U P . .
H7S2 H 1.037079 1.242173 -0.009281 0.211 Uiso 0.5 1 calc R U P . .
H7S3 H 0.960302 1.292597 0.002366 0.211 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.250(8) . ?
Sm1 O2A 2.342(10) . ?
Sm1 O2B 2.41(3) . ?
Sm1 N10 2.522(8) . ?
Sm1 N1 2.539(9) . ?
Sm1 N6 2.559(11) . ?
Sm1 N11 2.563(11) . ?
Sm1 N15 2.588(10) . ?
Sm1 N5 2.597(11) . ?
Sm1 N34A 2.699(15) . ?
Sm1 Sm2 3.7432(8) . ?
Sm2 O1 2.241(8) . ?
Sm2 O2A 2.319(10) . ?
Sm2 O2B 2.35(3) . ?
Sm2 N28 2.512(8) . ?
Sm2 N33A 2.515(13) . ?
Sm2 N29 2.531(10) . ?
Sm2 N19 2.543(8) . ?
Sm2 N24 2.573(8) . ?
Sm2 N20 2.611(9) . ?
Sm2 N12 2.711(12) . ?
N1 C1 1.323(17) . ?
N1 C12 1.389(17) . ?
N2 N3 1.308(15) . ?
N2 C13 1.315(17) . ?
N3 N4 1.298(15) . ?
N3 C14 1.47(2) . ?
N4 N5 1.343(14) . ?
N5 C13 1.339(16) . ?
N6 C25 1.356(19) . ?
N6 N7 1.380(18) . ?
N7 N8 1.293(17) . ?
N8 N9 1.29(2) . ?
N8 C26 1.53(3) . ?
N9 C25 1.39(2) . ?
N10 C29 1.366(13) . ?
N10 C40 1.416(13) . ?
N15 C53 1.352(14) . ?
N15 N16 1.354(14) . ?
N16 N17 1.312(15) . ?
N17 N18 1.325(16) . ?
N17 C54 1.51(2) . ?
N18 C53 1.342(16) . ?
N19 C68 1.375(13) . ?
N19 C57 1.395(13) . ?
N20 C69 1.323(13) . ?
N20 N21 1.326(13) . ?
N21 N22 1.324(13) . ?
N22 N23 1.316(14) . ?
N22 C70 1.460(16) . ?
N23 C69 1.337(15) . ?
N24 N25 1.319(12) . ?
N24 C81 1.345(13) . ?
N25 N26 1.319(13) . ?
N26 N27 1.343(13) . ?
N26 C82 1.451(17) . ?
N27 C81 1.323(14) . ?
N28 C96 1.384(13) . ?
N28 C85 1.402(14) . ?
N29 N30 1.336(14) . ?
N29 C97 1.359(15) . ?
N30 N31 1.315(15) . ?
N31 N32 1.346(15) . ?
N31 C98 1.468(19) . ?
N32 C97 1.324(15) . ?
C1 C2 1.41(2) . ?
C1 C6 1.470(18) . ?
C2 C3 1.40(2) . ?
C2 C13 1.463(18) . ?
C3 C4 1.44(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.33(2) . ?
C4 C17 1.57(3) . ?
C5 C6 1.37(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.36(2) . ?
C7 C8 1.40(2) . ?
C7 C12 1.41(2) . ?
C8 C9 1.42(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.35(3) . ?
C9 C21 1.55(3) . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C25 1.39(2) . ?
C11 C12 1.39(2) . ?
C14 C16 1.47(2) . ?
C14 C15 1.50(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.45(4) . ?
C17 C20 1.49(3) . ?
C17 C19 1.59(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.41(5) . ?
C21 C24 1.45(3) . ?
C21 C22 1.61(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.40(4) . ?
C26 C28 1.51(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.396(15) . ?
C29 C34 1.426(14) . ?
C30 C31 1.353(16) . ?
C30 C41A 1.506(17) . ?
C30 C41 1.506(17) . ?
C31 C32 1.426(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(17) . ?
C32 C45 1.521(19) . ?
C33 C34 1.392(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.434(15) . ?
C35 C40 1.390(15) . ?
C35 C36 1.416(15) . ?
C36 C37 1.410(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(18) . ?
C37 C49 1.576(17) . ?
C38 C39 1.379(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(16) . ?
C39 C53 1.406(16) . ?
C42 C43 1.462(17) . ?
C42 N13 1.508(15) . ?
C42 N13A 1.53(3) . ?
C42 C44 1.538(19) . ?
C42 H42A 1.0000 . ?
C42 H42B 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.45(2) . ?
C45 C46 1.49(2) . ?
C45 C48 1.57(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.52(2) . ?
C49 C52 1.52(2) . ?
C49 C50 1.52(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 C55 1.52(3) . ?
C54 C56 1.55(3) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.389(15) . ?
C57 C62 1.421(15) . ?
C58 C59 1.406(15) . ?
C58 C69 1.465(16) . ?
C59 C60 1.365(17) . ?
C59 H59 0.9500 . ?
C60 C61 1.376(19) . ?
C60 C73 1.554(18) . ?
C61 C62 1.372(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.430(16) . ?
C63 C64 1.413(16) . ?
C63 C68 1.420(14) . ?
C64 C65 1.350(16) . ?
C64 H64 0.9500 . ?
C65 C66 1.407(16) . ?
C65 C77 1.559(16) . ?
C66 C67 1.409(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.379(15) . ?
C67 C81 1.468(14) . ?
C70 C72 1.47(2) . ?
C70 C71 1.50(2) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C75 1.40(2) . ?
C73 C76 1.45(3) . ?
C73 C74 1.55(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.49(2) . ?
C77 C79 1.51(2) . ?
C77 C80 1.53(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 C84 1.32(3) . ?
C82 C83 1.49(2) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.422(17) . ?
C85 C90 1.437(16) . ?
C86 C87 1.402(17) . ?
C86 C97 1.457(18) . ?
C87 C88 1.375(19) . ?
C87 H87 0.9500 . ?
C88 C89 1.39(2) . ?
C88 C101 1.54(2) . ?
C89 C90 1.392(17) . ?
C89 H89 0.9500 . ?
C90 C91 1.430(17) . ?
C91 C92 1.362(17) . ?
C91 C96 1.400(16) . ?
C92 C93 1.366(19) . ?
C92 H92 0.9500 . ?
C93 C94 1.40(2) . ?
C93 C105 1.563(19) . ?
C94 C95 1.409(17) . ?
C94 H94 0.9500 . ?
C95 C109 1.249(14) . ?
C95 C96 1.380(16) . ?
C95 C09A 1.543(17) . ?
C98 C100 1.39(3) . ?
C98 C99 1.41(3) . ?
C98 H98 1.0000 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C02A 1.27(4) . ?
C101 C102 1.38(4) . ?
C101 C103 1.53(4) . ?
C101 C03A 1.59(4) . ?
C101 C104 1.60(4) . ?
C101 C04A 1.66(4) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C02A H02A 0.9800 . ?
C02A H02B 0.9800 . ?
C02A H02C 0.9800 . ?
C03A H03A 0.9800 . ?
C03A H03B 0.9800 . ?
C03A H03C 0.9800 . ?
C04A H04A 0.9800 . ?
C04A H04B 0.9800 . ?
C04A H04C 0.9800 . ?
C105 C107 1.489(19) . ?
C105 C07A 1.491(18) . ?
C105 C106 1.501(18) . ?
C105 C06A 1.505(18) . ?
C105 C08A 1.513(18) . ?
C105 C108 1.515(18) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C06A H06A 0.9800 . ?
C06A H06B 0.9800 . ?
C06A H06C 0.9800 . ?
C07A H07A 0.9800 . ?
C07A H07B 0.9800 . ?
C07A H07C 0.9800 . ?
C08A H08A 0.9800 . ?
C08A H08B 0.9800 . ?
C08A H08C 0.9800 . ?
C110 N35A 1.29(2) . ?
C110 C111 1.40(3) . ?
C110 N35 1.47(2) . ?
C110 C112 1.57(4) . ?
C110 H110 1.0000 . ?
C110 H11Z 1.0000 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C41 N14 1.250(16) . ?
C41 N11 1.422(16) . ?
N11 N12 1.316(15) . ?
N12 N13 1.287(17) . ?
N13 N14 1.296(15) . ?
C41A N14A 1.27(2) . ?
C41A N11A 1.45(2) . ?
N11A N12A 1.32(2) . ?
N12A N13A 1.30(2) . ?
N13A N14A 1.29(2) . ?
C109 N33 1.4200 . ?
C109 N36 1.4200 . ?
N33 N34 1.4200 . ?
N34 N35 1.4200 . ?
N35 N36 1.4200 . ?
C09A N36A 1.4200 . ?
C09A N33A 1.4200 . ?
N36A N35A 1.4200 . ?
N35A N34A 1.4200 . ?
N34A N33A 1.4200 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.61(4) . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2A 66.2(3) . . ?
O1 Sm1 O2B 66.9(7) . . ?
O1 Sm1 N10 113.6(3) . . ?
O2A Sm1 N10 141.2(3) . . ?
O2B Sm1 N10 101.1(7) . . ?
O1 Sm1 N1 143.3(4) . . ?
O2A Sm1 N1 122.5(3) . . ?
O2B Sm1 N1 145.5(7) . . ?
N10 Sm1 N1 82.1(3) . . ?
O1 Sm1 N6 76.5(4) . . ?
O2A Sm1 N6 83.5(4) . . ?
O2B Sm1 N6 121.8(8) . . ?
N10 Sm1 N6 135.3(3) . . ?
N1 Sm1 N6 70.0(4) . . ?
O1 Sm1 N11 82.3(3) . . ?
O2A Sm1 N11 71.4(4) . . ?
N10 Sm1 N11 70.2(3) . . ?
N1 Sm1 N11 134.1(4) . . ?
N6 Sm1 N11 152.1(4) . . ?
O1 Sm1 N15 74.3(3) . . ?
O2A Sm1 N15 136.9(3) . . ?
O2B Sm1 N15 133.0(7) . . ?
N10 Sm1 N15 70.9(3) . . ?
N1 Sm1 N15 80.8(3) . . ?
N6 Sm1 N15 70.7(3) . . ?
N11 Sm1 N15 120.5(3) . . ?
O1 Sm1 N5 142.2(3) . . ?
O2A Sm1 N5 81.1(3) . . ?
O2B Sm1 N5 76.1(7) . . ?
N10 Sm1 N5 80.2(3) . . ?
N1 Sm1 N5 70.5(3) . . ?
N6 Sm1 N5 119.5(4) . . ?
N11 Sm1 N5 69.3(3) . . ?
N15 Sm1 N5 141.7(3) . . ?
O1 Sm1 N34A 85.4(4) . . ?
O2B Sm1 N34A 63.5(8) . . ?
N10 Sm1 N34A 149.7(5) . . ?
N1 Sm1 N34A 96.6(5) . . ?
N6 Sm1 N34A 70.1(5) . . ?
N15 Sm1 N34A 139.1(5) . . ?
N5 Sm1 N34A 71.0(5) . . ?
O1 Sm1 Sm2 33.5(2) . . ?
O2A Sm1 Sm2 36.4(2) . . ?
O2B Sm1 Sm2 37.5(7) . . ?
N10 Sm1 Sm2 123.59(18) . . ?
N1 Sm1 Sm2 154.3(2) . . ?
N6 Sm1 Sm2 89.6(3) . . ?
N11 Sm1 Sm2 63.1(2) . . ?
N15 Sm1 Sm2 107.7(2) . . ?
N5 Sm1 Sm2 109.1(2) . . ?
N34A Sm1 Sm2 60.7(4) . . ?
O1 Sm2 O2A 66.8(3) . . ?
O1 Sm2 O2B 68.2(7) . . ?
O1 Sm2 N28 117.1(3) . . ?
O2A Sm2 N28 102.0(3) . . ?
O2B Sm2 N28 141.1(7) . . ?
O1 Sm2 N33A 86.3(5) . . ?
O2B Sm2 N33A 72.4(8) . . ?
N28 Sm2 N33A 69.7(5) . . ?
O1 Sm2 N29 74.4(3) . . ?
O2A Sm2 N29 132.5(3) . . ?
O2B Sm2 N29 138.8(7) . . ?
N28 Sm2 N29 72.3(3) . . ?
N33A Sm2 N29 122.3(5) . . ?
O1 Sm2 N19 139.6(3) . . ?
O2A Sm2 N19 145.8(3) . . ?
O2B Sm2 N19 117.0(7) . . ?
N28 Sm2 N19 84.6(3) . . ?
N33A Sm2 N19 134.1(5) . . ?
N29 Sm2 N19 81.6(3) . . ?
O1 Sm2 N24 143.5(3) . . ?
O2A Sm2 N24 78.4(3) . . ?
O2B Sm2 N24 78.7(7) . . ?
N28 Sm2 N24 79.9(3) . . ?
N33A Sm2 N24 68.9(5) . . ?
N29 Sm2 N24 141.5(3) . . ?
N19 Sm2 N24 69.6(2) . . ?
O1 Sm2 N20 73.0(3) . . ?
O2A Sm2 N20 118.0(3) . . ?
O2B Sm2 N20 80.4(7) . . ?
N28 Sm2 N20 138.5(3) . . ?
N33A Sm2 N20 150.5(5) . . ?
N29 Sm2 N20 72.6(3) . . ?
N19 Sm2 N20 69.0(3) . . ?
N24 Sm2 N20 117.1(3) . . ?
O1 Sm2 N12 83.2(3) . . ?
O2A Sm2 N12 67.7(3) . . ?
N28 Sm2 N12 152.6(3) . . ?
N29 Sm2 N12 133.9(3) . . ?
N19 Sm2 N12 90.9(3) . . ?
N24 Sm2 N12 73.2(3) . . ?
N20 Sm2 N12 62.4(3) . . ?
O1 Sm2 Sm1 33.6(2) . . ?
O2A Sm2 Sm1 36.8(3) . . ?
O2B Sm2 Sm1 38.8(7) . . ?
N28 Sm2 Sm1 125.3(2) . . ?
N33A Sm2 Sm1 65.3(4) . . ?
N29 Sm2 Sm1 107.8(2) . . ?
N19 Sm2 Sm1 150.02(18) . . ?
N24 Sm2 Sm1 109.86(18) . . ?
N20 Sm2 Sm1 86.37(19) . . ?
N12 Sm2 Sm1 61.7(2) . . ?
Sm2 O1 Sm1 112.9(3) . . ?
Sm2 O2A Sm1 106.9(4) . . ?
Sm2 O2B Sm1 103.7(11) . . ?
C1 N1 C12 106.5(12) . . ?
C1 N1 Sm1 122.1(8) . . ?
C12 N1 Sm1 123.5(9) . . ?
N3 N2 C13 102.1(12) . . ?
N4 N3 N2 115.9(11) . . ?
N4 N3 C14 122.1(14) . . ?
N2 N3 C14 122.0(14) . . ?
N3 N4 N5 103.7(10) . . ?
C13 N5 N4 106.9(11) . . ?
C13 N5 Sm1 126.7(9) . . ?
N4 N5 Sm1 122.6(8) . . ?
C25 N6 N7 107.4(13) . . ?
C25 N6 Sm1 130.6(10) . . ?
N7 N6 Sm1 118.5(8) . . ?
N8 N7 N6 103.3(14) . . ?
N9 N8 N7 118.2(16) . . ?
N9 N8 C26 126.2(17) . . ?
N7 N8 C26 114.8(19) . . ?
N8 N9 C25 102.0(14) . . ?
C29 N10 C40 105.4(8) . . ?
C29 N10 Sm1 124.0(6) . . ?
C40 N10 Sm1 119.6(7) . . ?
C53 N15 N16 108.1(10) . . ?
C53 N15 Sm1 127.1(8) . . ?
N16 N15 Sm1 123.4(7) . . ?
N17 N16 N15 103.8(10) . . ?
N16 N17 N18 115.3(11) . . ?
N16 N17 C54 121.7(14) . . ?
N18 N17 C54 122.9(14) . . ?
N17 N18 C53 103.0(11) . . ?
C68 N19 C57 105.7(8) . . ?
C68 N19 Sm2 120.6(6) . . ?
C57 N19 Sm2 123.5(7) . . ?
C69 N20 N21 105.7(9) . . ?
C69 N20 Sm2 133.6(7) . . ?
N21 N20 Sm2 119.2(7) . . ?
N22 N21 N20 105.1(9) . . ?
N23 N22 N21 115.2(9) . . ?
N23 N22 C70 123.9(10) . . ?
N21 N22 C70 120.8(10) . . ?
N22 N23 C69 99.7(9) . . ?
N25 N24 C81 107.6(8) . . ?
N25 N24 Sm2 122.8(6) . . ?
C81 N24 Sm2 128.3(7) . . ?
N26 N25 N24 105.4(9) . . ?
N25 N26 N27 113.3(9) . . ?
N25 N26 C82 122.5(11) . . ?
N27 N26 C82 124.2(12) . . ?
C81 N27 N26 102.3(9) . . ?
C96 N28 C85 102.9(9) . . ?
C96 N28 Sm2 126.8(7) . . ?
C85 N28 Sm2 121.5(6) . . ?
N30 N29 C97 105.3(10) . . ?
N30 N29 Sm2 121.6(8) . . ?
C97 N29 Sm2 132.3(8) . . ?
N31 N30 N29 105.9(11) . . ?
N30 N31 N32 114.6(11) . . ?
N30 N31 C98 121.6(13) . . ?
N32 N31 C98 123.8(13) . . ?
C97 N32 N31 100.7(10) . . ?
N1 C1 C2 131.6(13) . . ?
N1 C1 C6 110.5(16) . . ?
C2 C1 C6 117.9(14) . . ?
C3 C2 C1 119.5(13) . . ?
C3 C2 C13 117.7(15) . . ?
C1 C2 C13 122.5(13) . . ?
C2 C3 C4 121.3(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.0(17) . . ?
C5 C4 C17 128.1(18) . . ?
C3 C4 C17 114(2) . . ?
C4 C5 C6 124.5(17) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 H5 117.7 . . ?
C7 C6 C5 136.0(15) . . ?
C7 C6 C1 105.2(16) . . ?
C5 C6 C1 118.7(18) . . ?
C6 C7 C8 132.9(17) . . ?
C6 C7 C12 107.6(14) . . ?
C8 C7 C12 119.3(19) . . ?
C7 C8 C9 121.8(18) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 116.6(17) . . ?
C10 C9 C21 124(3) . . ?
C8 C9 C21 119(3) . . ?
C9 C10 C11 123(2) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C25 C11 C10 118.5(18) . . ?
C25 C11 C12 120.9(14) . . ?
C10 C11 C12 120.5(16) . . ?
N1 C12 C11 131.7(13) . . ?
N1 C12 C7 110.1(16) . . ?
C11 C12 C7 118.2(14) . . ?
N2 C13 N5 111.4(12) . . ?
N2 C13 C2 124.5(14) . . ?
N5 C13 C2 124.1(13) . . ?
C16 C14 N3 107.2(17) . . ?
C16 C14 C15 116(2) . . ?
N3 C14 C15 110.8(14) . . ?
C16 C14 H14 107.5 . . ?
N3 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 117(3) . . ?
C18 C17 C4 113.7(16) . . ?
C20 C17 C4 108(2) . . ?
C18 C17 C19 104(3) . . ?
C20 C17 C19 110(2) . . ?
C4 C17 C19 104(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C24 121(3) . . ?
C23 C21 C9 114(3) . . ?
C24 C21 C9 107.7(18) . . ?
C23 C21 C22 103(3) . . ?
C24 C21 C22 106(4) . . ?
C9 C21 C22 102(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 C11 127.5(16) . . ?
N6 C25 N9 108.7(17) . . ?
C11 C25 N9 123.3(17) . . ?
C27 C26 C28 118(3) . . ?
C27 C26 N8 119(3) . . ?
C28 C26 N8 101(2) . . ?
C27 C26 H26 106.0 . . ?
C28 C26 H26 106.0 . . ?
N8 C26 H26 106.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C29 C30 132.5(9) . . ?
N10 C29 C34 111.4(9) . . ?
C30 C29 C34 116.1(10) . . ?
C31 C30 C29 121.1(10) . . ?
C31 C30 C41A 118.1(11) . . ?
C29 C30 C41A 120.8(11) . . ?
C31 C30 C41 118.1(11) . . ?
C29 C30 C41 120.8(11) . . ?
C30 C31 C32 123.7(11) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
C33 C32 C31 115.6(11) . . ?
C33 C32 C45 124.1(11) . . ?
C31 C32 C45 120.3(12) . . ?
C32 C33 C34 121.4(10) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 121.8(10) . . ?
C33 C34 C35 132.6(10) . . ?
C29 C34 C35 105.6(10) . . ?
C40 C35 C36 123.1(11) . . ?
C40 C35 C34 106.6(9) . . ?
C36 C35 C34 130.2(11) . . ?
C37 C36 C35 115.9(12) . . ?
C37 C36 H36 122.0 . . ?
C35 C36 H36 122.0 . . ?
C38 C37 C36 119.7(11) . . ?
C38 C37 C49 119.0(13) . . ?
C36 C37 C49 121.1(13) . . ?
C39 C38 C37 122.9(12) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C38 118.6(12) . . ?
C40 C39 C53 124.6(10) . . ?
C38 C39 C53 116.7(11) . . ?
C39 C40 C35 119.6(10) . . ?
C39 C40 N10 129.3(11) . . ?
C35 C40 N10 110.9(10) . . ?
C43 C42 N13 113.0(11) . . ?
C43 C42 N13A 97.8(19) . . ?
C43 C42 C44 115.8(12) . . ?
N13 C42 C44 106.8(11) . . ?
N13A C42 C44 98.1(19) . . ?
C43 C42 H42A 106.9 . . ?
N13 C42 H42A 106.9 . . ?
C44 C42 H42A 106.9 . . ?
C43 C42 H42B 114.3 . . ?
N13A C42 H42B 114.3 . . ?
C44 C42 H42B 114.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 116(2) . . ?
C47 C45 C32 111.2(15) . . ?
C46 C45 C32 108.5(12) . . ?
C47 C45 C48 105.2(19) . . ?
C46 C45 C48 105.5(15) . . ?
C32 C45 C48 109.7(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C52 108.6(15) . . ?
C51 C49 C50 109.8(13) . . ?
C52 C49 C50 111.2(15) . . ?
C51 C49 C37 111.2(13) . . ?
C52 C49 C37 106.7(11) . . ?
C50 C49 C37 109.2(13) . . ?
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 . . ?
N18 C53 N15 109.8(12) . . ?
N18 C53 C39 124.5(11) . . ?
N15 C53 C39 125.6(10) . . ?
N17 C54 C55 106.9(15) . . ?
N17 C54 C56 107.2(18) . . ?
C55 C54 C56 116(2) . . ?
N17 C54 H54 108.8 . . ?
C55 C54 H54 108.8 . . ?
C56 C54 H54 108.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N19 130.7(10) . . ?
C58 C57 C62 117.4(10) . . ?
N19 C57 C62 111.8(9) . . ?
C57 C58 C59 118.6(11) . . ?
C57 C58 C69 122.7(10) . . ?
C59 C58 C69 118.4(10) . . ?
C60 C59 C58 123.1(12) . . ?
C60 C59 H59 118.5 . . ?
C58 C59 H59 118.5 . . ?
C59 C60 C61 118.4(12) . . ?
C59 C60 C73 119.0(13) . . ?
C61 C60 C73 122.6(12) . . ?
C62 C61 C60 120.3(12) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C57 122.0(11) . . ?
C61 C62 C63 133.3(11) . . ?
C57 C62 C63 104.5(9) . . ?
C64 C63 C68 119.6(11) . . ?
C64 C63 C62 133.0(10) . . ?
C68 C63 C62 107.2(10) . . ?
C65 C64 C63 121.4(11) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 118.6(11) . . ?
C64 C65 C77 125.1(11) . . ?
C66 C65 C77 116.2(11) . . ?
C65 C66 C67 121.5(11) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C68 C67 C66 119.4(9) . . ?
C68 C67 C81 121.6(9) . . ?
C66 C67 C81 118.6(10) . . ?
N19 C68 C67 130.3(9) . . ?
N19 C68 C63 110.7(10) . . ?
C67 C68 C63 119.0(10) . . ?
N20 C69 N23 114.1(11) . . ?
N20 C69 C58 122.7(10) . . ?
N23 C69 C58 123.1(10) . . ?
N22 C70 C72 110.0(14) . . ?
N22 C70 C71 109.1(15) . . ?
C72 C70 C71 112.7(14) . . ?
N22 C70 H70 108.3 . . ?
C72 C70 H70 108.3 . . ?
C71 C70 H70 108.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C75 C73 C76 117(2) . . ?
C75 C73 C74 107(2) . . ?
C76 C73 C74 104(2) . . ?
C75 C73 C60 115.2(13) . . ?
C76 C73 C60 103.3(15) . . ?
C74 C73 C60 109.1(15) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C79 107.8(14) . . ?
C78 C77 C80 108.9(15) . . ?
C79 C77 C80 107.3(15) . . ?
C78 C77 C65 112.1(11) . . ?
C79 C77 C65 109.6(12) . . ?
C80 C77 C65 110.9(11) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N27 C81 N24 111.3(10) . . ?
N27 C81 C67 124.8(10) . . ?
N24 C81 C67 124.0(9) . . ?
C84 C82 N26 111.1(18) . . ?
C84 C82 C83 115.6(16) . . ?
N26 C82 C83 111.7(14) . . ?
C84 C82 H82 105.9 . . ?
N26 C82 H82 105.9 . . ?
C83 C82 H82 105.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N28 C85 C86 130.8(10) . . ?
N28 C85 C90 111.9(10) . . ?
C86 C85 C90 117.2(11) . . ?
C87 C86 C85 118.6(12) . . ?
C87 C86 C97 118.2(11) . . ?
C85 C86 C97 123.1(11) . . ?
C88 C87 C86 124.3(13) . . ?
C88 C87 H87 117.9 . . ?
C86 C87 H87 117.9 . . ?
C87 C88 C89 117.4(13) . . ?
C87 C88 C101 121.9(14) . . ?
C89 C88 C101 120.6(14) . . ?
C88 C89 C90 121.4(13) . . ?
C88 C89 H89 119.3 . . ?
C90 C89 H89 119.3 . . ?
C89 C90 C91 133.2(12) . . ?
C89 C90 C85 121.1(12) . . ?
C91 C90 C85 105.3(11) . . ?
C92 C91 C96 122.6(12) . . ?
C92 C91 C90 132.1(13) . . ?
C96 C91 C90 105.3(10) . . ?
C91 C92 C93 121.9(13) . . ?
C91 C92 H92 119.0 . . ?
C93 C92 H92 119.0 . . ?
C92 C93 C94 116.6(12) . . ?
C92 C93 C105 124.5(16) . . ?
C94 C93 C105 118.8(15) . . ?
C93 C94 C95 121.9(13) . . ?
C93 C94 H94 119.1 . . ?
C95 C94 H94 119.1 . . ?
C109 C95 C96 129.7(12) . . ?
C109 C95 C94 108.7(13) . . ?
C96 C95 C94 119.8(12) . . ?
C96 C95 C09A 121.9(11) . . ?
C94 C95 C09A 118.3(13) . . ?
C95 C96 N28 128.8(11) . . ?
C95 C96 C91 116.8(10) . . ?
N28 C96 C91 114.4(10) . . ?
N32 C97 N29 113.4(12) . . ?
N32 C97 C86 123.5(12) . . ?
N29 C97 C86 123.0(11) . . ?
C100 C98 C99 115(3) . . ?
C100 C98 N31 108(2) . . ?
C99 C98 N31 111.0(17) . . ?
C100 C98 H98 107.4 . . ?
C99 C98 H98 107.4 . . ?
N31 C98 H98 107.4 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C102 C101 C103 116(3) . . ?
C02A C101 C88 117(2) . . ?
C102 C101 C88 112(2) . . ?
C103 C101 C88 102(2) . . ?
C02A C101 C03A 114(3) . . ?
C88 C101 C03A 108(2) . . ?
C102 C101 C104 121(3) . . ?
C103 C101 C104 99(2) . . ?
C88 C101 C104 104.6(19) . . ?
C02A C101 C04A 112(3) . . ?
C88 C101 C04A 107.2(17) . . ?
C03A C101 C04A 96(2) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C101 C02A H02A 109.5 . . ?
C101 C02A H02B 109.5 . . ?
H02A C02A H02B 109.5 . . ?
C101 C02A H02C 109.5 . . ?
H02A C02A H02C 109.5 . . ?
H02B C02A H02C 109.5 . . ?
C101 C03A H03A 109.5 . . ?
C101 C03A H03B 109.5 . . ?
H03A C03A H03B 109.5 . . ?
C101 C03A H03C 109.5 . . ?
H03A C03A H03C 109.5 . . ?
H03B C03A H03C 109.5 . . ?
C101 C04A H04A 109.5 . . ?
C101 C04A H04B 109.5 . . ?
H04A C04A H04B 109.5 . . ?
C101 C04A H04C 109.5 . . ?
H04A C04A H04C 109.5 . . ?
H04B C04A H04C 109.5 . . ?
C107 C105 C106 124(3) . . ?
C07A C105 C06A 113(3) . . ?
C07A C105 C08A 110(2) . . ?
C06A C105 C08A 99(2) . . ?
C107 C105 C108 98(3) . . ?
C106 C105 C108 104(2) . . ?
C107 C105 C93 113(2) . . ?
C07A C105 C93 109.7(19) . . ?
C106 C105 C93 107.4(18) . . ?
C06A C105 C93 110.5(19) . . ?
C08A C105 C93 114.5(18) . . ?
C108 C105 C93 108(2) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C105 C06A H06A 109.5 . . ?
C105 C06A H06B 109.5 . . ?
H06A C06A H06B 109.5 . . ?
C105 C06A H06C 109.5 . . ?
H06A C06A H06C 109.5 . . ?
H06B C06A H06C 109.5 . . ?
C105 C07A H07A 109.5 . . ?
C105 C07A H07B 109.5 . . ?
H07A C07A H07B 109.5 . . ?
C105 C07A H07C 109.5 . . ?
H07A C07A H07C 109.5 . . ?
H07B C07A H07C 109.5 . . ?
C105 C08A H08A 109.5 . . ?
C105 C08A H08B 109.5 . . ?
H08A C08A H08B 109.5 . . ?
C105 C08A H08C 109.5 . . ?
H08A C08A H08C 109.5 . . ?
H08B C08A H08C 109.5 . . ?
N35A C110 C111 118(3) . . ?
C111 C110 N35 110(2) . . ?
N35A C110 C112 111(3) . . ?
C111 C110 C112 119(2) . . ?
N35 C110 C112 98(2) . . ?
C111 C110 H110 110.1 . . ?
N35 C110 H110 110.1 . . ?
C112 C110 H110 110.1 . . ?
N35A C110 H11Z 101.8 . . ?
C111 C110 H11Z 101.8 . . ?
C112 C110 H11Z 101.8 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N14 C41 N11 109.7(12) . . ?
N14 C41 C30 130.3(13) . . ?
N11 C41 C30 120.0(12) . . ?
N12 N11 C41 104.7(10) . . ?
N12 N11 Sm1 120.6(8) . . ?
C41 N11 Sm1 134.6(9) . . ?
N13 N12 N11 105.3(10) . . ?
N13 N12 Sm2 139.8(8) . . ?
N11 N12 Sm2 113.2(8) . . ?
N12 N13 N14 115.1(11) . . ?
N12 N13 C42 122.2(11) . . ?
N14 N13 C42 122.3(12) . . ?
C41 N14 N13 105.0(12) . . ?
N14A C41A N11A 101(2) . . ?
N14A C41A C30 119(2) . . ?
N11A C41A C30 105.6(18) . . ?
N12A N11A C41A 106.0(19) . . ?
N13A N12A N11A 103(2) . . ?
N14A N13A N12A 111(2) . . ?
N14A N13A C42 151(3) . . ?
N12A N13A C42 98(3) . . ?
C41A N14A N13A 103(2) . . ?
C95 C109 N33 123.7(12) . . ?
C95 C109 N36 128.3(12) . . ?
N33 C109 N36 108.0 . . ?
C109 N33 N34 108.0 . . ?
N35 N34 N33 108.0 . . ?
N34 N35 N36 108.0 . . ?
N34 N35 C110 114.9(15) . . ?
N36 N35 C110 136.7(15) . . ?
N35 N36 C109 108.0 . . ?
N36A C09A N33A 108.0 . . ?
N36A C09A C95 132.2(12) . . ?
N33A C09A C95 119.3(12) . . ?
C09A N36A N35A 108.0 . . ?
C110 N35A N34A 136.2(18) . . ?
C110 N35A N36A 115.7(18) . . ?
N34A N35A N36A 108.0 . . ?
N33A N34A N35A 108.0 . . ?
N33A N34A Sm1 114.4(10) . . ?
N35A N34A Sm1 135.1(10) . . ?
N34A N33A C09A 108.0 . . ?
N34A N33A Sm2 115.5(10) . . ?
C09A N33A Sm2 135.8(10) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 117.1(19) . . ?
C6S C1S C7S 122.9(19) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N2 N3 N4 0.0(15) . . . . ?
C13 N2 N3 C14 178.6(13) . . . . ?
N2 N3 N4 N5 0.4(15) . . . . ?
C14 N3 N4 N5 -178.2(12) . . . . ?
N3 N4 N5 C13 -0.6(13) . . . . ?
N3 N4 N5 Sm1 158.6(8) . . . . ?
C25 N6 N7 N8 -2(2) . . . . ?
Sm1 N6 N7 N8 -163.3(12) . . . . ?
N6 N7 N8 N9 7(3) . . . . ?
N6 N7 N8 C26 177(2) . . . . ?
N7 N8 N9 C25 -8(3) . . . . ?
C26 N8 N9 C25 -177(2) . . . . ?
C53 N15 N16 N17 -0.6(13) . . . . ?
Sm1 N15 N16 N17 167.0(8) . . . . ?
N15 N16 N17 N18 1.0(16) . . . . ?
N15 N16 N17 C54 -174.7(15) . . . . ?
N16 N17 N18 C53 -0.9(17) . . . . ?
C54 N17 N18 C53 174.7(15) . . . . ?
C69 N20 N21 N22 0.4(15) . . . . ?
Sm2 N20 N21 N22 -167.4(9) . . . . ?
N20 N21 N22 N23 2.2(18) . . . . ?
N20 N21 N22 C70 -179.8(14) . . . . ?
N21 N22 N23 C69 -3.7(17) . . . . ?
C70 N22 N23 C69 178.4(15) . . . . ?
C81 N24 N25 N26 -0.4(11) . . . . ?
Sm2 N24 N25 N26 167.2(7) . . . . ?
N24 N25 N26 N27 -0.8(12) . . . . ?
N24 N25 N26 C82 178.1(13) . . . . ?
N25 N26 N27 C81 1.7(13) . . . . ?
C82 N26 N27 C81 -177.2(13) . . . . ?
C97 N29 N30 N31 -2.4(16) . . . . ?
Sm2 N29 N30 N31 168.1(10) . . . . ?
N29 N30 N31 N32 3.3(19) . . . . ?
N29 N30 N31 C98 -177.8(17) . . . . ?
N30 N31 N32 C97 -2.6(19) . . . . ?
C98 N31 N32 C97 178.6(18) . . . . ?
C12 N1 C1 C2 176.9(13) . . . . ?
Sm1 N1 C1 C2 -33.3(18) . . . . ?
C12 N1 C1 C6 -3.0(13) . . . . ?
Sm1 N1 C1 C6 146.8(8) . . . . ?
N1 C1 C2 C3 177.7(13) . . . . ?
C6 C1 C2 C3 -2.3(18) . . . . ?
N1 C1 C2 C13 -9(2) . . . . ?
C6 C1 C2 C13 170.9(10) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C13 C2 C3 C4 -173.8(13) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2 C3 C4 C17 -179.1(15) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C17 C4 C5 C6 -178.9(18) . . . . ?
C4 C5 C6 C7 178.9(18) . . . . ?
C4 C5 C6 C1 -3(3) . . . . ?
N1 C1 C6 C7 2.4(15) . . . . ?
C2 C1 C6 C7 -177.5(12) . . . . ?
N1 C1 C6 C5 -175.9(13) . . . . ?
C2 C1 C6 C5 4.1(19) . . . . ?
C5 C6 C7 C8 -8(3) . . . . ?
C1 C6 C7 C8 174.5(15) . . . . ?
C5 C6 C7 C12 177.2(17) . . . . ?
C1 C6 C7 C12 -0.7(15) . . . . ?
C6 C7 C8 C9 -179.1(18) . . . . ?
C12 C7 C8 C9 -4(2) . . . . ?
C7 C8 C9 C10 7(3) . . . . ?
C7 C8 C9 C21 -179.1(18) . . . . ?
C8 C9 C10 C11 -6(3) . . . . ?
C21 C9 C10 C11 -180(2) . . . . ?
C9 C10 C11 C25 180.0(18) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C1 N1 C12 C11 -174.4(14) . . . . ?
Sm1 N1 C12 C11 36.3(17) . . . . ?
C1 N1 C12 C7 2.6(13) . . . . ?
Sm1 N1 C12 C7 -146.7(9) . . . . ?
C25 C11 C12 N1 0(2) . . . . ?
C10 C11 C12 N1 177.6(12) . . . . ?
C25 C11 C12 C7 -177.0(13) . . . . ?
C10 C11 C12 C7 1(2) . . . . ?
C6 C7 C12 N1 -1.1(15) . . . . ?
C8 C7 C12 N1 -177.1(12) . . . . ?
C6 C7 C12 C11 176.3(12) . . . . ?
C8 C7 C12 C11 0.3(19) . . . . ?
N3 N2 C13 N5 -0.4(14) . . . . ?
N3 N2 C13 C2 177.9(11) . . . . ?
N4 N5 C13 N2 0.7(14) . . . . ?
Sm1 N5 C13 N2 -157.5(8) . . . . ?
N4 N5 C13 C2 -177.6(11) . . . . ?
Sm1 N5 C13 C2 24.2(16) . . . . ?
C3 C2 C13 N2 9.3(18) . . . . ?
C1 C2 C13 N2 -164.1(12) . . . . ?
C3 C2 C13 N5 -172.6(12) . . . . ?
C1 C2 C13 N5 14.0(18) . . . . ?
N4 N3 C14 C16 -94(2) . . . . ?
N2 N3 C14 C16 87(2) . . . . ?
N4 N3 C14 C15 33(2) . . . . ?
N2 N3 C14 C15 -145.3(16) . . . . ?
C5 C4 C17 C18 -123(3) . . . . ?
C3 C4 C17 C18 57(3) . . . . ?
C5 C4 C17 C20 106(3) . . . . ?
C3 C4 C17 C20 -74(3) . . . . ?
C5 C4 C17 C19 -11(3) . . . . ?
C3 C4 C17 C19 169.4(17) . . . . ?
C10 C9 C21 C23 -172(3) . . . . ?
C8 C9 C21 C23 14(4) . . . . ?
C10 C9 C21 C24 51(4) . . . . ?
C8 C9 C21 C24 -123(3) . . . . ?
C10 C9 C21 C22 -61(3) . . . . ?
C8 C9 C21 C22 125(3) . . . . ?
N7 N6 C25 C11 -173.8(18) . . . . ?
Sm1 N6 C25 C11 -16(3) . . . . ?
N7 N6 C25 N9 -2.1(19) . . . . ?
Sm1 N6 C25 N9 155.8(12) . . . . ?
C10 C11 C25 N6 170.3(15) . . . . ?
C12 C11 C25 N6 -12(3) . . . . ?
C10 C11 C25 N9 0(3) . . . . ?
C12 C11 C25 N9 177.6(16) . . . . ?
N8 N9 C25 N6 5(2) . . . . ?
N8 N9 C25 C11 177.6(17) . . . . ?
N9 N8 C26 C27 128(3) . . . . ?
N7 N8 C26 C27 -42(4) . . . . ?
N9 N8 C26 C28 -102(3) . . . . ?
N7 N8 C26 C28 89(3) . . . . ?
C40 N10 C29 C30 -174.4(10) . . . . ?
Sm1 N10 C29 C30 42.1(14) . . . . ?
C40 N10 C29 C34 2.9(10) . . . . ?
Sm1 N10 C29 C34 -140.6(7) . . . . ?
N10 C29 C30 C31 179.7(10) . . . . ?
C34 C29 C30 C31 2.5(14) . . . . ?
N10 C29 C30 C41A 1.6(17) . . . . ?
C34 C29 C30 C41A -175.6(10) . . . . ?
N10 C29 C30 C41 1.6(17) . . . . ?
C34 C29 C30 C41 -175.6(10) . . . . ?
C29 C30 C31 C32 0.7(17) . . . . ?
C41A C30 C31 C32 178.9(11) . . . . ?
C41 C30 C31 C32 178.9(11) . . . . ?
C30 C31 C32 C33 -1.2(18) . . . . ?
C30 C31 C32 C45 176.4(12) . . . . ?
C31 C32 C33 C34 -1.7(17) . . . . ?
C45 C32 C33 C34 -179.2(12) . . . . ?
C32 C33 C34 C29 5.2(17) . . . . ?
C32 C33 C34 C35 -177.1(11) . . . . ?
N10 C29 C34 C33 176.8(9) . . . . ?
C30 C29 C34 C33 -5.4(15) . . . . ?
N10 C29 C34 C35 -1.5(11) . . . . ?
C30 C29 C34 C35 176.3(9) . . . . ?
C33 C34 C35 C40 -178.6(11) . . . . ?
C29 C34 C35 C40 -0.6(11) . . . . ?
C33 C34 C35 C36 5(2) . . . . ?
C29 C34 C35 C36 -177.3(11) . . . . ?
C40 C35 C36 C37 -1.2(17) . . . . ?
C34 C35 C36 C37 174.9(11) . . . . ?
C35 C36 C37 C38 -2.3(18) . . . . ?
C35 C36 C37 C49 -177.3(11) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C49 C37 C38 C39 178.6(12) . . . . ?
C37 C38 C39 C40 -0.8(19) . . . . ?
C37 C38 C39 C53 -178.0(12) . . . . ?
C38 C39 C40 C35 -2.7(16) . . . . ?
C53 C39 C40 C35 174.3(10) . . . . ?
C38 C39 C40 N10 -177.4(10) . . . . ?
C53 C39 C40 N10 -0.4(18) . . . . ?
C36 C35 C40 C39 3.8(16) . . . . ?
C34 C35 C40 C39 -173.1(9) . . . . ?
C36 C35 C40 N10 179.4(10) . . . . ?
C34 C35 C40 N10 2.5(11) . . . . ?
C29 N10 C40 C39 171.7(10) . . . . ?
Sm1 N10 C40 C39 -42.8(13) . . . . ?
C29 N10 C40 C35 -3.3(11) . . . . ?
Sm1 N10 C40 C35 142.1(7) . . . . ?
C33 C32 C45 C47 114(2) . . . . ?
C31 C32 C45 C47 -64(2) . . . . ?
C33 C32 C45 C46 -117.2(15) . . . . ?
C31 C32 C45 C46 65.4(18) . . . . ?
C33 C32 C45 C48 -2(2) . . . . ?
C31 C32 C45 C48 -179.8(15) . . . . ?
C38 C37 C49 C51 -174.7(13) . . . . ?
C36 C37 C49 C51 0.4(19) . . . . ?
C38 C37 C49 C52 67.0(18) . . . . ?
C36 C37 C49 C52 -117.9(16) . . . . ?
C38 C37 C49 C50 -53.4(17) . . . . ?
C36 C37 C49 C50 121.7(15) . . . . ?
N17 N18 C53 N15 0.5(14) . . . . ?
N17 N18 C53 C39 176.6(12) . . . . ?
N16 N15 C53 N18 0.1(14) . . . . ?
Sm1 N15 C53 N18 -167.0(8) . . . . ?
N16 N15 C53 C39 -175.9(11) . . . . ?
Sm1 N15 C53 C39 17.0(16) . . . . ?
C40 C39 C53 N18 -160.1(12) . . . . ?
C38 C39 C53 N18 16.9(18) . . . . ?
C40 C39 C53 N15 15.4(18) . . . . ?
C38 C39 C53 N15 -167.6(11) . . . . ?
N16 N17 C54 C55 -126.1(17) . . . . ?
N18 N17 C54 C55 59(2) . . . . ?
N16 N17 C54 C56 109(2) . . . . ?
N18 N17 C54 C56 -67(2) . . . . ?
C68 N19 C57 C58 -175.0(13) . . . . ?
Sm2 N19 C57 C58 40.1(16) . . . . ?
C68 N19 C57 C62 2.3(12) . . . . ?
Sm2 N19 C57 C62 -142.7(8) . . . . ?
N19 C57 C58 C59 173.9(12) . . . . ?
C62 C57 C58 C59 -3.2(18) . . . . ?
N19 C57 C58 C69 0(2) . . . . ?
C62 C57 C58 C69 -177.5(11) . . . . ?
C57 C58 C59 C60 5(2) . . . . ?
C69 C58 C59 C60 179.8(14) . . . . ?
C58 C59 C60 C61 -5(2) . . . . ?
C58 C59 C60 C73 178.5(14) . . . . ?
C59 C60 C61 C62 3(2) . . . . ?
C73 C60 C61 C62 179.0(13) . . . . ?
C60 C61 C62 C57 -0.9(19) . . . . ?
C60 C61 C62 C63 -175.3(13) . . . . ?
C58 C57 C62 C61 1.2(18) . . . . ?
N19 C57 C62 C61 -176.5(11) . . . . ?
C58 C57 C62 C63 177.0(11) . . . . ?
N19 C57 C62 C63 -0.7(13) . . . . ?
C61 C62 C63 C64 -10(2) . . . . ?
C57 C62 C63 C64 174.9(12) . . . . ?
C61 C62 C63 C68 173.9(13) . . . . ?
C57 C62 C63 C68 -1.2(12) . . . . ?
C68 C63 C64 C65 -5.7(17) . . . . ?
C62 C63 C64 C65 178.5(12) . . . . ?
C63 C64 C65 C66 0.7(17) . . . . ?
C63 C64 C65 C77 -179.9(11) . . . . ?
C64 C65 C66 C67 2.6(16) . . . . ?
C77 C65 C66 C67 -176.9(10) . . . . ?
C65 C66 C67 C68 -0.7(15) . . . . ?
C65 C66 C67 C81 -173.7(9) . . . . ?
C57 N19 C68 C67 175.2(11) . . . . ?
Sm2 N19 C68 C67 -38.6(14) . . . . ?
C57 N19 C68 C63 -3.0(11) . . . . ?
Sm2 N19 C68 C63 143.2(7) . . . . ?
C66 C67 C68 N19 177.5(10) . . . . ?
C81 C67 C68 N19 -9.6(16) . . . . ?
C66 C67 C68 C63 -4.4(15) . . . . ?
C81 C67 C68 C63 168.5(9) . . . . ?
C64 C63 C68 N19 -174.0(10) . . . . ?
C62 C63 C68 N19 2.7(12) . . . . ?
C64 C63 C68 C67 7.5(15) . . . . ?
C62 C63 C68 C67 -175.7(9) . . . . ?
N21 N20 C69 N23 -2.9(17) . . . . ?
Sm2 N20 C69 N23 162.4(10) . . . . ?
N21 N20 C69 C58 -179.5(13) . . . . ?
Sm2 N20 C69 C58 -14(2) . . . . ?
N22 N23 C69 N20 3.9(17) . . . . ?
N22 N23 C69 C58 -179.5(13) . . . . ?
C57 C58 C69 N20 -14(2) . . . . ?
C59 C58 C69 N20 171.4(13) . . . . ?
C57 C58 C69 N23 169.4(13) . . . . ?
C59 C58 C69 N23 -5(2) . . . . ?
N23 N22 C70 C72 123.2(16) . . . . ?
N21 N22 C70 C72 -55(2) . . . . ?
N23 N22 C70 C71 -112.8(16) . . . . ?
N21 N22 C70 C71 69(2) . . . . ?
C59 C60 C73 C75 28(3) . . . . ?
C61 C60 C73 C75 -148(2) . . . . ?
C59 C60 C73 C76 -101(3) . . . . ?
C61 C60 C73 C76 83(3) . . . . ?
C59 C60 C73 C74 149(2) . . . . ?
C61 C60 C73 C74 -27(3) . . . . ?
C64 C65 C77 C78 122.9(15) . . . . ?
C66 C65 C77 C78 -57.7(15) . . . . ?
C64 C65 C77 C79 3.2(19) . . . . ?
C66 C65 C77 C79 -177.4(14) . . . . ?
C64 C65 C77 C80 -115.1(16) . . . . ?
C66 C65 C77 C80 64.3(17) . . . . ?
N26 N27 C81 N24 -1.9(12) . . . . ?
N26 N27 C81 C67 176.6(9) . . . . ?
N25 N24 C81 N27 1.5(12) . . . . ?
Sm2 N24 C81 N27 -165.2(7) . . . . ?
N25 N24 C81 C67 -177.0(9) . . . . ?
Sm2 N24 C81 C67 16.3(13) . . . . ?
C68 C67 C81 N27 -155.8(10) . . . . ?
C66 C67 C81 N27 17.1(15) . . . . ?
C68 C67 C81 N24 22.5(14) . . . . ?
C66 C67 C81 N24 -164.6(10) . . . . ?
N25 N26 C82 C84 113.5(18) . . . . ?
N27 N26 C82 C84 -68(2) . . . . ?
N25 N26 C82 C83 -115.8(15) . . . . ?
N27 N26 C82 C83 63(2) . . . . ?
C96 N28 C85 C86 172.4(12) . . . . ?
Sm2 N28 C85 C86 -38.2(16) . . . . ?
C96 N28 C85 C90 -3.7(11) . . . . ?
Sm2 N28 C85 C90 145.7(7) . . . . ?
N28 C85 C86 C87 -176.0(12) . . . . ?
C90 C85 C86 C87 -0.1(17) . . . . ?
N28 C85 C86 C97 0(2) . . . . ?
C90 C85 C86 C97 175.9(11) . . . . ?
C85 C86 C87 C88 1(2) . . . . ?
C97 C86 C87 C88 -174.9(13) . . . . ?
C86 C87 C88 C89 -1(2) . . . . ?
C86 C87 C88 C101 175.2(15) . . . . ?
C87 C88 C89 C90 -1(2) . . . . ?
C101 C88 C89 C90 -177.3(15) . . . . ?
C88 C89 C90 C91 174.1(13) . . . . ?
C88 C89 C90 C85 2.6(19) . . . . ?
N28 C85 C90 C89 174.9(10) . . . . ?
C86 C85 C90 C89 -1.8(17) . . . . ?
N28 C85 C90 C91 1.3(12) . . . . ?
C86 C85 C90 C91 -175.4(10) . . . . ?
C89 C90 C91 C92 9(2) . . . . ?
C85 C90 C91 C92 -178.9(13) . . . . ?
C89 C90 C91 C96 -170.8(13) . . . . ?
C85 C90 C91 C96 1.7(12) . . . . ?
C96 C91 C92 C93 3(2) . . . . ?
C90 C91 C92 C93 -176.8(13) . . . . ?
C91 C92 C93 C94 1(2) . . . . ?
C91 C92 C93 C105 179.7(13) . . . . ?
C92 C93 C94 C95 -1(2) . . . . ?
C105 C93 C94 C95 -179.6(12) . . . . ?
C93 C94 C95 C109 163.4(14) . . . . ?
C93 C94 C95 C96 -3.0(19) . . . . ?
C93 C94 C95 C09A 177.4(14) . . . . ?
C109 C95 C96 N28 20(2) . . . . ?
C94 C95 C96 N28 -176.6(11) . . . . ?
C09A C95 C96 N28 3.0(19) . . . . ?
C109 C95 C96 C91 -156.5(15) . . . . ?
C94 C95 C96 C91 6.6(16) . . . . ?
C09A C95 C96 C91 -173.8(13) . . . . ?
C85 N28 C96 C95 -171.9(11) . . . . ?
Sm2 N28 C96 C95 40.9(15) . . . . ?
C85 N28 C96 C91 5.0(12) . . . . ?
Sm2 N28 C96 C91 -142.2(8) . . . . ?
C92 C91 C96 C95 -6.6(17) . . . . ?
C90 C91 C96 C95 172.9(9) . . . . ?
C92 C91 C96 N28 176.2(11) . . . . ?
C90 C91 C96 N28 -4.3(13) . . . . ?
N31 N32 C97 N29 0.9(16) . . . . ?
N31 N32 C97 C86 -179.6(13) . . . . ?
N30 N29 C97 N32 1.0(16) . . . . ?
Sm2 N29 C97 N32 -168.1(9) . . . . ?
N30 N29 C97 C86 -178.5(13) . . . . ?
Sm2 N29 C97 C86 12.4(18) . . . . ?
C87 C86 C97 N32 12(2) . . . . ?
C85 C86 C97 N32 -164.2(13) . . . . ?
C87 C86 C97 N29 -168.7(12) . . . . ?
C85 C86 C97 N29 15(2) . . . . ?
N30 N31 C98 C100 109(3) . . . . ?
N32 N31 C98 C100 -72(3) . . . . ?
N30 N31 C98 C99 -18(4) . . . . ?
N32 N31 C98 C99 160(3) . . . . ?
C87 C88 C101 C02A 6(4) . . . . ?
C89 C88 C101 C02A -179(3) . . . . ?
C87 C88 C101 C102 -179(3) . . . . ?
C89 C88 C101 C102 -3(3) . . . . ?
C87 C88 C101 C103 57(3) . . . . ?
C89 C88 C101 C103 -128(2) . . . . ?
C87 C88 C101 C03A -125(2) . . . . ?
C89 C88 C101 C03A 51(3) . . . . ?
C87 C88 C101 C104 -46(3) . . . . ?
C89 C88 C101 C104 130(2) . . . . ?
C87 C88 C101 C04A 133.1(19) . . . . ?
C89 C88 C101 C04A -51(2) . . . . ?
C92 C93 C105 C107 110(3) . . . . ?
C94 C93 C105 C107 -72(3) . . . . ?
C92 C93 C105 C07A -75(3) . . . . ?
C94 C93 C105 C07A 103(2) . . . . ?
C92 C93 C105 C106 -110(2) . . . . ?
C94 C93 C105 C106 68(2) . . . . ?
C92 C93 C105 C06A 50(3) . . . . ?
C94 C93 C105 C06A -131(2) . . . . ?
C92 C93 C105 C08A 160.4(19) . . . . ?
C94 C93 C105 C08A -21(2) . . . . ?
C92 C93 C105 C108 2(3) . . . . ?
C94 C93 C105 C108 -180(2) . . . . ?
C31 C30 C41 N14 -23(2) . . . . ?
C29 C30 C41 N14 155.0(14) . . . . ?
C31 C30 C41 N11 158.4(11) . . . . ?
C29 C30 C41 N11 -23.4(17) . . . . ?
N14 C41 N11 N12 3.1(15) . . . . ?
C30 C41 N11 N12 -178.2(11) . . . . ?
N14 C41 N11 Sm1 -179.2(9) . . . . ?
C30 C41 N11 Sm1 -0.5(19) . . . . ?
C41 N11 N12 N13 0.2(14) . . . . ?
Sm1 N11 N12 N13 -177.9(8) . . . . ?
C41 N11 N12 Sm2 -168.0(8) . . . . ?
Sm1 N11 N12 Sm2 14.0(11) . . . . ?
N11 N12 N13 N14 -3.5(16) . . . . ?
Sm2 N12 N13 N14 159.5(10) . . . . ?
N11 N12 N13 C42 -175.4(12) . . . . ?
Sm2 N12 N13 C42 -12(2) . . . . ?
C43 C42 N13 N12 118.3(15) . . . . ?
C44 C42 N13 N12 -113.3(14) . . . . ?
C43 C42 N13 N14 -53.1(19) . . . . ?
C44 C42 N13 N14 75.3(16) . . . . ?
N11 C41 N14 N13 -4.9(16) . . . . ?
C30 C41 N14 N13 176.5(14) . . . . ?
N12 N13 N14 C41 5.5(18) . . . . ?
C42 N13 N14 C41 177.4(13) . . . . ?
C31 C30 C41A N14A 14(3) . . . . ?
C29 C30 C41A N14A -167(2) . . . . ?
C31 C30 C41A N11A -97(2) . . . . ?
C29 C30 C41A N11A 81(2) . . . . ?
N14A C41A N11A N12A 27(4) . . . . ?
C30 C41A N11A N12A 151(3) . . . . ?
C41A N11A N12A N13A -4(5) . . . . ?
N11A N12A N13A N14A -21(6) . . . . ?
N11A N12A N13A C42 160(4) . . . . ?
C43 C42 N13A N14A -141(9) . . . . ?
C44 C42 N13A N14A -23(10) . . . . ?
C43 C42 N13A N12A 38(4) . . . . ?
C44 C42 N13A N12A 156(3) . . . . ?
N11A C41A N14A N13A -38(4) . . . . ?
C30 C41A N14A N13A -153(3) . . . . ?
N12A N13A N14A C41A 40(5) . . . . ?
C42 N13A N14A C41A -141(8) . . . . ?
C96 C95 C109 N33 47(2) . . . . ?
C94 C95 C109 N33 -117.5(13) . . . . ?
C96 C95 C109 N36 -134.2(14) . . . . ?
C94 C95 C109 N36 61.2(18) . . . . ?
C95 C109 N33 N34 178.9(18) . . . . ?
N36 C109 N33 N34 0.0 . . . . ?
C109 N33 N34 N35 0.0 . . . . ?
N33 N34 N35 N36 0.0 . . . . ?
N33 N34 N35 C110 174.0(16) . . . . ?
C111 C110 N35 N34 157.9(18) . . . . ?
C112 C110 N35 N34 34(2) . . . . ?
C111 C110 N35 N36 -30(3) . . . . ?
C112 C110 N35 N36 -155(2) . . . . ?
N34 N35 N36 C109 0.0 . . . . ?
C110 N35 N36 C109 -172(2) . . . . ?
C95 C109 N36 N35 -178.8(19) . . . . ?
N33 C109 N36 N35 0.0 . . . . ?
C96 C95 C09A N36A 166.2(15) . . . . ?
C94 C95 C09A N36A -14(2) . . . . ?
C96 C95 C09A N33A -22(2) . . . . ?
C94 C95 C09A N33A 157.3(13) . . . . ?
N33A C09A N36A N35A 0.0 . . . . ?
C95 C09A N36A N35A 172(2) . . . . ?
C111 C110 N35A N34A -114(3) . . . . ?
C112 C110 N35A N34A 104(3) . . . . ?
C111 C110 N35A N36A 64(3) . . . . ?
C112 C110 N35A N36A -78(3) . . . . ?
C09A N36A N35A C110 -179(3) . . . . ?
C09A N36A N35A N34A 0.0 . . . . ?
C110 N35A N34A N33A 178(3) . . . . ?
N36A N35A N34A N33A 0.0 . . . . ?
C110 N35A N34A Sm1 -22(3) . . . . ?
N36A N35A N34A Sm1 160.3(17) . . . . ?
N35A N34A N33A C09A 0.0 . . . . ?
Sm1 N34A N33A C09A -164.9(14) . . . . ?
N35A N34A N33A Sm2 -172.4(14) . . . . ?
Sm1 N34A N33A Sm2 22.8(14) . . . . ?
N36A C09A N33A N34A 0.0 . . . . ?
C95 C09A N33A N34A -173(2) . . . . ?
N36A C09A N33A Sm2 170.1(18) . . . . ?
C95 C09A N33A Sm2 -3(2) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S 178(2) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S -178(2) . . . . ?

_refine_diff_density_max         2.607
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.141


_exptl_crystal_recrystallization_method 
'Hydrolysis byproduct of Sm(CzTiPr)2[N(SiMe3)2]'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_3a
_database_code_depnum_ccdc_archive 'CCDC 1853586'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H81 Er N18 O Si, 2.5(C7 H8)'
_chemical_formula_sum            'C76.50 H101 Er N18 O Si'
_chemical_formula_weight         1484.10
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0938(7)
_cell_length_b                   15.8303(8)
_cell_length_c                   18.8202(9)
_cell_angle_alpha                82.643(3)
_cell_angle_beta                 88.231(3)
_cell_angle_gamma                88.254(3)
_cell_volume                     3865.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.176
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.7952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74280
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       φ
_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                15956
_reflns_number_total             19078
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         3.300
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         19078
_refine_ls_number_restraints     761
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+6.6750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C7'(0.5) C8'(0.5) H8'A(0.5) H8'B(0.5) H8'C(0.5) C9'(0.5) H9'A(0.5)
 H9'B(0.5) H9'C(0.5) C10'(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C12(0.5) H12(0.5)
 C12'(0.5) H12'(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C13'(0.5) H13D(0.5)
 H13E(0.5) H13F(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C14'(0.5) H14D(0.5)
 H14E(0.5) H14F(0.5) C200(0.5) C201(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C202(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C203(0.5) H20G(0.5) H20H(0.5)
 H20I(0.5) C208(0.5) H208(0.5) C209(0.5) H20S(0.5) H20T(0.5) H20U(0.5)
 C210(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C211(0.5) H211(0.5) C212(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5) C213(0.5) H21G(0.5) H21H(0.5) H21I(0.5)
 C122(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C123(0.5) C124(0.5) H124(0.5)
 C125(0.5) H125(0.5) C126(0.5) H126(0.5) C127(0.5) H127(0.5) C128(0.5)
 H128(0.5) C129(0.15) H12D(0.15) H12E(0.15) H12F(0.15) C130(0.15) C131(0.15)
 H131(0.15) C132(0.15) H132(0.15) C133(0.15) H133(0.15) C134(0.15) H134(0.15)
 C142(0.15) H142(0.15) C100(0.7) H10G(0.7) H10H(0.7) H10I(0.7) C101(0.7)
 C102(0.7) H102(0.7) C103(0.7) H103(0.7) C104(0.7) H104(0.7) C105(0.7)
 H105(0.7) C106(0.7) H106(0.7) C107(0.5) H10J(0.5) H10K(0.5) H10L(0.5)
 C108(0.5) C109(0.5) H109(0.5) C110(0.5) H110(0.5) C111(0.5) H111(0.5)
 C112(0.5) H112(0.5) C113(0.5) H113(0.5) C115(0.15) H11A(0.15) H11B(0.15)
 H11C(0.15) C116(0.15) C121(0.15) H121(0.15) C120(0.15) H120(0.15) C119(0.15)
 H119(0.15) C118(0.15) H118(0.15) C117(0.15) H117(0.15) C07(0.5) H07A(0.5)
 H07B(0.5) H07C(0.5) C01(0.5) C02(0.5) H02(0.5) C03(0.5) H03(0.5) C04(0.5)
 H04(0.5) C05(0.5) H05(0.5) C06(0.5) H06(0.5)
 Fixed Uiso: H3(0.041) H3'(0.066) H5(0.039) H5'(0.065) H8A(0.085) H8B(0.085)
 H8C(0.085) H8'A(0.059) H8'B(0.059) H8'C(0.059) H9A(0.086) H9B(0.086)
 H9C(0.086) H9'A(0.13) H9'B(0.13) H9'C(0.13) H10A(0.094) H10B(0.094)
 H10C(0.094) H10D(0.085) H10E(0.085) H10F(0.085) H12(0.035) H12'(0.054)
 H13A(0.048) H13B(0.048) H13C(0.048) H13D(0.138) H13E(0.138) H13F(0.138)
 H14A(0.053) H14B(0.053) H14C(0.053) H14D(0.135) H14E(0.135) H14F(0.135)
 H16(0.047) H17'(0.045) H18(0.037) H19'(0.051) H22A(0.15) H22B(0.15) H22C(0.15)
 H22D(0.116) H22E(0.116) H22F(0.116) H23A(0.083) H23B(0.083) H23C(0.083)
 H23D(0.127) H23E(0.127) H23F(0.127) H24A(0.093) H24B(0.093) H24C(0.093)
 H24D(0.134) H24E(0.134) H24F(0.134) H26(0.044) H26'(0.061) H27A(0.054)
 H27B(0.054) H27C(0.054) H27D(0.152) H27E(0.152) H27F(0.152) H28A(0.097)
 H28B(0.097) H28C(0.097) H28D(0.092) H28E(0.092) H28F(0.092) H29A(0.078)
 H29B(0.078) H29C(0.078) H30A(0.069) H30B(0.069) H30C(0.069) H31A(0.091)
 H31B(0.091) H31C(0.091) H20A(0.1) H20B(0.1) H20C(0.1) H20D(0.092) H20E(0.092)
 H20F(0.092) H20G(0.093) H20H(0.093) H20I(0.093) H20J(0.091) H20K(0.091)
 H20L(0.091) H20M(0.08) H20N(0.08) H20O(0.08) H20P(0.079) H20Q(0.079)
 H20R(0.079) H208(0.038) H20S(0.078) H20T(0.078) H20U(0.078) H21A(0.076)
 H21B(0.076) H21C(0.076) H211(0.042) H21D(0.06) H21E(0.06) H21F(0.06)
 H21G(0.106) H21H(0.106) H21I(0.106) H12A(0.082) H12B(0.082) H12C(0.082)
 H124(0.051) H125(0.053) H126(0.06) H127(0.055) H128(0.047) H12D(0.096)
 H12E(0.096) H12F(0.096) H131(0.072) H132(0.07) H133(0.076) H134(0.066)
 H142(0.066) H10G(0.212) H10H(0.212) H10I(0.212) H102(0.066) H103(0.063)
 H104(0.069) H105(0.074) H106(0.072) H10J(0.094) H10K(0.094) H10L(0.094)
 H109(0.041) H110(0.045) H111(0.044) H112(0.045) H113(0.042) H11A(0.072)
 H11B(0.072) H11C(0.072) H121(0.072) H120(0.077) H119(0.066) H118(0.058)
 H117(0.077) H07A(0.204) H07B(0.204) H07C(0.204) H02(0.079) H03(0.075)
 H04(0.07) H05(0.055) H06(0.071)
 Fixed X: H3(0.603005) H3'(0.127003) H5(0.540838) H5'(-0.063287) H8A(0.750057)
 H8B(0.758074) H8C(0.657815) H8'A(0.108942) H8'B(0.072871) H8'C(0.15569)
 H9A(0.719455) H9B(0.797782) H9C(0.784069) H9'A(0.030984) H9'B(-0.036279) H9'C(-
 0.086325) H10A(0.557273) H10B(0.661118) H10C(0.579451) H10D(-0.144986) H10E(-
 0.108289) H10F(-0.072452) H12(0.46416) H12'(0.477917) H13A(0.437221)
 H13B(0.528785) H13C(0.553141) H13D(0.382655) H13E(0.426981) H13F(0.310192)
 H14A(0.667622) H14B(0.644146) H14C(0.618668) H14D(0.350045) H14E(0.467831)
 H14F(0.436705) H16(0.407704) H17'(-0.000327) H18(0.217148) H19'(-0.106497)
 H22A(0.389954) H22B(0.284841) H22C(0.300802) H22D(-0.062778) H22E(-0.139481)
 H22F(-0.034241) H23A(0.279278) H23B(0.288915) H23C(0.384013) H23D(-0.138251)
 H23E(-0.237086) H23F(-0.232352) H24A(0.128712) H24B(0.13403) H24C(0.123854)
 H24D(-0.262119) H24E(-0.279434) H24F(-0.198582) H26(0.06802) H26'(0.188156)
 H27A(-0.00203) H27B(0.018628) H27C(0.095109) H27D(0.394026) H27E(0.350135)
 H27F(0.31306) H28A(0.245385) H28B(0.16755) H28C(0.235891) H28D(0.214421)
 H28E(0.29519) H28F(0.330356) H29A(-0.054181) H29B(-0.096518) H29C(0.019265)
 H30A(-0.090466) H30B(-0.16632) H30C(-0.12678) H31A(0.107532) H31B(-0.009212)
 H31C(0.058801) H20A(0.067789) H20B(-0.044707) H20C(-0.013333) H20D(-0.174301)
 H20E(-0.190596) H20F(-0.186811) H20G(-0.048539) H20H(-0.048737) H20I(0.055244)
 H20J(0.148975) H20K(0.209262) H20L(0.229462) H20M(0.410675) H20N(0.391122)
 H20O(0.455039) H20P(0.336395) H20Q(0.269572) H20R(0.216281) H208(0.549789)
 H20S(0.389167) H20T(0.469584) H20U(0.428535) H21A(0.614949) H21B(0.656054)
 H21C(0.681046) H211(0.413703) H21D(0.287487) H21E(0.360188) H21F(0.26464)
 H21G(0.513536) H21H(0.51125) H21I(0.442803) H12A(0.543406) H12B(0.548933)
 H12C(0.597164) H124(0.486231) H125(0.330847) H126(0.189762) H127(0.205491)
 H128(0.361049) H12D(0.587315) H12E(0.655547) H12F(0.59211) H131(0.428876)
 H132(0.290059) H133(0.280908) H134(0.410576) H142(0.549394) H10G(0.257871)
 H10H(0.272636) H10I(0.321565) H102(0.441761) H103(0.59375) H104(0.646405)
 H105(0.545355) H106(0.393454) H10J(0.167562) H10K(0.241152) H10L(0.208725)
 H109(0.242896) H110(0.382113) H111(0.542874) H112(0.565083) H113(0.423197)
 H11A(0.480348) H11B(0.592264) H11C(0.57107) H121(0.369263) H120(0.334279)
 H119(0.459063) H118(0.618833) H117(0.653819) H07A(0.085117) H07B(-0.001556)
 H07C(0.110033) H02(-0.021483) H03(-0.075851) H04(-0.061114) H05(0.00799)
 H06(0.062358)
 Fixed Y: H3(0.242579) H3'(0.734488) H5(0.039439) H5'(0.673359) H8A(0.171434)
 H8B(0.084315) H8C(0.14446) H8'A(0.856971) H8'B(0.93427) H8'C(0.865272)
 H9A(0.015478) H9B(0.009137) H9C(0.09648) H9'A(0.828006) H9'B(0.906458)
 H9'C(0.815331) H10A(0.016087) H10B(-0.038982) H10C(-0.034632) H10D(0.802212)
 H10E(0.896541) H10F(0.81891) H12(0.592248) H12'(0.604078) H13A(0.499352)
 H13B(0.561208) H13C(0.464767) H13D(0.529024) H13E(0.608753) H13F(0.610336)
 H14A(0.517223) H14B(0.613783) H14C(0.58359) H14D(0.750864) H14E(0.743167)
 H14F(0.741033) H16(0.004203) H17'(0.28982) H18(0.142146) H19'(0.532175) H22A(-
 0.103996) H22B(-0.150839) H22C(-0.099836) H22D(0.284487) H22E(0.327803)
 H22F(0.372196) H23A(0.03975) H23B(-0.061833) H23C(-0.0087) H23D(0.507978)
 H23E(0.456711) H23F(0.500733) H24A(-0.026394) H24B(-0.077866) H24C(0.023938)
 H24D(0.365133) H24E(0.32181) H24F(0.280428) H26(0.39263) H26'(0.049649)
 H27A(0.492103) H27B(0.537952) H27C(0.550908) H27D(0.104276) H27E(0.025974)
 H27F(0.121353) H28A(0.494086) H28B(0.481051) H28C(0.402224) H28D(0.018791)
 H28E(-0.034995) H28F(0.04811) H29A(0.303264) H29B(0.209256) H29C(0.222054)
 H30A(0.268374) H30B(0.241091) H30C(0.336573) H31A(0.117141) H31B(0.094226)
 H31C(0.129735) H20A(0.870276) H20B(0.911622) H20C(0.82727) H20D(0.763285)
 H20E(0.853088) H20F(0.766843) H20G(0.804099) H20H(0.897733) H20I(0.841894)
 H20J(0.00393) H20K(-0.059638) H20L(0.040389) H20M(0.005199) H20N(-0.094369)
 H20O(-0.044703) H20P(-0.107991) H20Q(-0.147892) H20R(-0.086749) H208(0.593175)
 H20S(0.593716) H20T(0.621285) H20U(0.526186) H21A(0.473828) H21B(0.568652)
 H21C(0.500902) H211(0.712187) H21D(0.649278) H21E(0.728944) H21F(0.734785)
 H21G(0.590999) H21H(0.636986) H21I(0.555651) H12A(0.136263) H12B(0.196411)
 H12C(0.226408) H124(0.28597) H125(0.353413) H126(0.345949) H127(0.269802)
 H128(0.202358) H12D(0.690366) H12E(0.751005) H12F(0.789858) H131(0.654392)
 H132(0.682812) H133(0.81016) H134(0.909087) H142(0.880668) H10G(0.721329)
 H10H(0.816829) H10I(0.738484) H102(0.883723) H103(0.890324) H104(0.775669)
 H105(0.654549) H106(0.648112) H10J(0.283015) H10K(0.260955) H10L(0.187234)
 H109(0.328055) H110(0.349595) H111(0.300508) H112(0.228953) H113(0.209741)
 H11A(0.604887) H11B(0.599707) H11C(0.657093) H121(0.677414) H120(0.784752)
 H119(0.883442) H118(0.874794) H117(0.767456) H07A(-0.169641) H07B(-0.141579)
 H07C(-0.102841) H02(0.019012) H03(0.138003) H04(0.136687) H05(0.016379) H06(-
 0.102613)
 Fixed Z: H3(0.820091) H3'(0.632744) H5(0.719539) H5'(0.802241) H8A(0.854964)
 H8B(0.908214) H8C(0.910174) H8'A(0.77108) H8'B(0.713232) H8'C(0.690992)
 H9A(0.736688) H9B(0.80089) H9C(0.748558) H9'A(0.587499) H9'B(0.610879)
 H9'C(0.611825) H10A(0.895435) H10B(0.890037) H10C(0.828051) H10D(0.73433)
 H10E(0.740107) H10F(0.797718) H12(0.836832) H12'(0.487021) H13A(0.942729)
 H13B(0.952478) H13C(0.939017) H13D(0.422121) H13E(0.370783) H13F(0.398393)
 H14A(0.828562) H14B(0.842032) H14C(0.766721) H14D(0.453161) H14E(0.428911)
 H14F(0.512009) H16(0.614903) H17'(0.935767) H18(0.477248) H19'(0.895665)
 H22A(0.546836) H22B(0.539724) H22C(0.606496) H22D(1.040146) H22E(1.093545)
 H22F(1.067577) H23A(0.408556) H23B(0.413377) H23C(0.432737) H23D(1.023793)
 H23E(1.054253) H23F(0.972828) H24A(0.565532) H24B(0.497601) H24C(0.486298)
 H24D(0.922601) H24E(1.003509) H24F(0.951626) H26(0.3601) H26'(0.917481)
 H27A(0.432176) H27B(0.352418) H27C(0.414605) H27D(0.911062) H27E(0.964321)
 H27F(0.973415) H28A(0.338958) H28B(0.277604) H28C(0.313176) H28D(0.801379)
 H28E(0.852315) H28F(0.800948) H29A(0.54606) H29B(0.566592) H29C(0.538481)
 H30A(0.76815) H30B(0.710542) H30C(0.702992) H31A(0.670563) H31B(0.689368)
 H31C(0.747654) H20A(0.654246) H20B(0.644122) H20C(0.609114) H20D(0.675107)
 H20E(0.704967) H20F(0.759535) H20G(0.828453) H20H(0.784759) H20I(0.792051)
 H20J(0.466463) H20K(0.419291) H20L(0.405294) H20M(0.416887) H20N(0.437312)
 H20O(0.489239) H20P(0.585105) H20Q(0.528544) H20R(0.58104) H208(0.785118)
 H20S(0.843819) H20T(0.89833) H20U(0.908471) H21A(0.901867) H21B(0.884837)
 H21C(0.830061) H211(0.507051) H21D(0.404706) H21E(0.385727) H21F(0.440153)
 H21G(0.507387) H21H(0.426591) H21I(0.450552) H12A(1.056737) H12B(1.118607)
 H12C(1.040621) H124(0.943012) H125(0.908698) H126(0.989309) H127(1.104282)
 H128(1.138278) H12D(0.629038) H12E(0.668915) H12F(0.600439) H131(0.685152)
 H132(0.760575) H133(0.811622) H134(0.787248) H142(0.711826) H10G(0.761502)
 H10H(0.778) H10I(0.829209) H102(0.752834) H103(0.684095) H104(0.622576)
 H105(0.63055) H106(0.699451) H10J(1.083386) H10K(1.149935) H10L(1.105038)
 H109(0.96701) H110(0.891106) H111(0.92664) H112(1.043019) H113(1.120465)
 H11A(0.612252) H11B(0.644655) H11C(0.569941) H121(0.685685) H120(0.758337)
 H119(0.772759) H118(0.71453) H117(0.641878) H07A(1.004297) H07B(0.947231)
 H07C(0.935139) H02(0.919127) H03(0.973637) H04(1.09737) H05(1.166595)
 H06(1.112086)
;
_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
C1 C 0.4362(2) 0.2337(2) 0.69554(18) 0.0255(7) Uani 1 1 d . . . . .
C1' C 0.1105(3) 0.5486(2) 0.73156(17) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.4919(3) 0.2690(2) 0.74690(19) 0.0295(7) Uani 1 1 d . . . . .
C2' C 0.1446(3) 0.6105(2) 0.67577(19) 0.0373(9) Uani 1 1 d . . . . .
C3 C 0.5650(3) 0.2179(2) 0.7862(2) 0.0338(8) Uani 1 1 d . . . . .
H3 H 0.603005 0.242579 0.820091 0.041 Uiso 1 1 calc R U . . .
C3' C 0.1021(4) 0.6936(2) 0.6701(2) 0.0553(13) Uani 1 1 d . . . . .
H3' H 0.127003 0.734488 0.632744 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5848(3) 0.1319(2) 0.7781(2) 0.0345(8) Uani 1 1 d . . . . .
C4' C 0.0251(5) 0.7192(3) 0.7164(2) 0.0642(16) Uani 1 1 d D . . . .
C5 C 0.5291(3) 0.0973(2) 0.7267(2) 0.0326(8) Uani 1 1 d . . . . .
H5 H 0.540838 0.039439 0.719539 0.039 Uiso 1 1 calc R U . . .
C5' C -0.0104(4) 0.6583(3) 0.7702(2) 0.0544(13) Uani 1 1 d . . . . .
H5' H -0.063287 0.673359 0.802241 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4570(3) 0.1468(2) 0.68604(19) 0.0291(7) Uani 1 1 d . . . . .
C6' C 0.0304(3) 0.5746(2) 0.77809(19) 0.0376(9) Uani 1 1 d . . . . .
C7 C 0.6629(3) 0.0756(2) 0.8226(2) 0.0413(9) Uani 1 1 d . . . . .
C7' C 0.0084(6) 0.8200(4) 0.6987(4) 0.0329(14) Uani 0.5 1 d D . P A 1
C8 C 0.7117(4) 0.1233(3) 0.8792(3) 0.0570(13) Uani 1 1 d . . . . .
H8A H 0.750057 0.171434 0.854964 0.085 Uiso 1 1 calc R U . . .
H8B H 0.758074 0.084315 0.908214 0.085 Uiso 1 1 calc R U . . .
H8C H 0.657815 0.144460 0.910174 0.085 Uiso 1 1 calc R U . . .
C8' C 0.0942(6) 0.8740(4) 0.7204(4) 0.0394(19) Uani 0.5 1 d D . P A 1
H8'A H 0.108942 0.856971 0.771080 0.059 Uiso 0.5 1 calc R U P A 1
H8'B H 0.072871 0.934270 0.713232 0.059 Uiso 0.5 1 calc R U P A 1
H8'C H 0.155690 0.865272 0.690992 0.059 Uiso 0.5 1 calc R U P A 1
C9 C 0.7489(4) 0.0465(3) 0.7726(3) 0.0572(13) Uani 1 1 d . . . . .
H9A H 0.719455 0.015478 0.736688 0.086 Uiso 1 1 calc R U . . .
H9B H 0.797782 0.009137 0.800890 0.086 Uiso 1 1 calc R U . . .
H9C H 0.784069 0.096480 0.748558 0.086 Uiso 1 1 calc R U . . .
C9' C -0.0238(13) 0.8447(7) 0.6200(6) 0.087(6) Uani 0.5 1 d D . P A 1
H9'A H 0.030984 0.828006 0.587499 0.130 Uiso 0.5 1 calc R U P A 1
H9'B H -0.036279 0.906458 0.610879 0.130 Uiso 0.5 1 calc R U P A 1
H9'C H -0.086325 0.815331 0.611825 0.130 Uiso 0.5 1 calc R U P A 1
C10 C 0.6105(4) -0.0025(3) 0.8626(3) 0.0624(14) Uani 1 1 d . . . . .
H10A H 0.557273 0.016087 0.895435 0.094 Uiso 1 1 calc R U . . .
H10B H 0.661118 -0.038982 0.890037 0.094 Uiso 1 1 calc R U . . .
H10C H 0.579451 -0.034632 0.828051 0.094 Uiso 1 1 calc R U . . .
C10' C -0.0885(7) 0.8359(5) 0.7473(5) 0.057(3) Uani 0.5 1 d D . P A 1
H10D H -0.144986 0.802212 0.734330 0.085 Uiso 0.5 1 calc R U P A 1
H10E H -0.108289 0.896541 0.740107 0.085 Uiso 0.5 1 calc R U P A 1
H10F H -0.072452 0.818910 0.797718 0.085 Uiso 0.5 1 calc R U P A 1
C11 C 0.4736(3) 0.3576(2) 0.7607(2) 0.0345(8) Uani 1 1 d . . . . .
C11' C 0.2240(3) 0.5927(2) 0.62336(19) 0.0358(9) Uani 1 1 d . . . . .
C12 C 0.5115(11) 0.5418(10) 0.8479(7) 0.029(3) Uani 0.5 1 d . . P B 1
H12 H 0.464160 0.592248 0.836832 0.035 Uiso 0.5 1 calc R U P B 1
C12' C 0.4092(9) 0.6289(6) 0.4730(6) 0.045(3) Uani 0.5 1 d . . P C 1
H12' H 0.477917 0.604078 0.487021 0.054 Uiso 0.5 1 calc R U P C 1
C13 C 0.5073(6) 0.5144(4) 0.9275(4) 0.0320(15) Uani 0.5 1 d . . P B 1
H13A H 0.437221 0.499352 0.942729 0.048 Uiso 0.5 1 calc R U P B 1
H13B H 0.528785 0.561208 0.952478 0.048 Uiso 0.5 1 calc R U P B 1
H13C H 0.553141 0.464767 0.939017 0.048 Uiso 0.5 1 calc R U P B 1
C13' C 0.3799(12) 0.5912(8) 0.4111(6) 0.092(5) Uani 0.5 1 d . . P C 1
H13D H 0.382655 0.529024 0.422121 0.138 Uiso 0.5 1 calc R U P C 1
H13E H 0.426981 0.608753 0.370783 0.138 Uiso 0.5 1 calc R U P C 1
H13F H 0.310192 0.610336 0.398393 0.138 Uiso 0.5 1 calc R U P C 1
C14 C 0.6206(6) 0.5664(5) 0.8186(4) 0.0352(16) Uani 0.5 1 d . . P B 1
H14A H 0.667622 0.517223 0.828562 0.053 Uiso 0.5 1 calc R U P B 1
H14B H 0.644146 0.613783 0.842032 0.053 Uiso 0.5 1 calc R U P B 1
H14C H 0.618668 0.583590 0.766721 0.053 Uiso 0.5 1 calc R U P B 1
C14' C 0.4166(11) 0.7243(6) 0.4662(8) 0.090(5) Uani 0.5 1 d . . P C 1
H14D H 0.350045 0.750864 0.453161 0.135 Uiso 0.5 1 calc R U P C 1
H14E H 0.467831 0.743167 0.428911 0.135 Uiso 0.5 1 calc R U P C 1
H14F H 0.436705 0.741033 0.512009 0.135 Uiso 0.5 1 calc R U P C 1
C15 C 0.3909(3) 0.1292(2) 0.62991(19) 0.0296(7) Uani 1 1 d . . . . .
C15' C 0.0776(3) 0.4352(2) 0.80803(16) 0.0258(7) Uani 1 1 d . . . . .
C16 C 0.3734(3) 0.0564(2) 0.5982(2) 0.0392(9) Uani 1 1 d . . . . .
H16 H 0.407704 0.004203 0.614903 0.047 Uiso 1 1 calc R U . . .
C16' C 0.0740(3) 0.3551(2) 0.85093(17) 0.0293(7) Uani 1 1 d . . . . .
C17 C 0.3058(3) 0.0596(2) 0.5420(2) 0.0400(9) Uani 1 1 d D . . . .
C17' C 0.0021(3) 0.3441(3) 0.90775(19) 0.0379(9) Uani 1 1 d . . . . .
H17' H -0.000327 0.289820 0.935767 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2604(3) 0.1388(2) 0.51718(19) 0.0312(7) Uani 1 1 d . . . . .
H18 H 0.217148 0.142146 0.477248 0.037 Uiso 1 1 calc R U . . .
C18' C -0.0666(3) 0.4082(3) 0.9259(2) 0.0437(10) Uani 1 1 d . . . . .
C19 C 0.2755(3) 0.2133(2) 0.54819(17) 0.0260(7) Uani 1 1 d . . . . .
C19' C -0.0617(3) 0.4870(3) 0.8848(2) 0.0423(10) Uani 1 1 d . . . . .
H19' H -0.106497 0.532175 0.895665 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3390(2) 0.2071(2) 0.60869(17) 0.0241(6) Uani 1 1 d . . . . .
C20' C 0.0084(3) 0.5007(2) 0.82755(18) 0.0335(8) Uani 1 1 d . . . . .
C21 C 0.2718(8) -0.0200(7) 0.5128(5) 0.045(2) Uani 0.629(8) 1 d D . P D 1
C21' C -0.1440(3) 0.3889(4) 0.9888(3) 0.0652(16) Uani 1 1 d . . . . .
C22 C 0.3158(13) -0.1009(8) 0.5553(8) 0.100(6) Uani 0.629(8) 1 d D . P D 1
H22A H 0.389954 -0.103996 0.546836 0.150 Uiso 0.629(8) 1 calc R U P D 1
H22B H 0.284841 -0.150839 0.539724 0.150 Uiso 0.629(8) 1 calc R U P D 1
H22C H 0.300802 -0.099836 0.606496 0.150 Uiso 0.629(8) 1 calc R U P D 1
C22' C -0.0902(4) 0.3388(4) 1.0534(2) 0.0776(19) Uani 1 1 d . . . . .
H22D H -0.062778 0.284487 1.040146 0.116 Uiso 1 1 calc R U . . .
H22E H -0.139481 0.327803 1.093545 0.116 Uiso 1 1 calc R U . . .
H22F H -0.034241 0.372196 1.067577 0.116 Uiso 1 1 calc R U . . .
C23 C 0.3093(7) -0.0120(5) 0.4349(4) 0.055(2) Uani 0.629(8) 1 d D . P D 1
H23A H 0.279278 0.039750 0.408556 0.083 Uiso 0.629(8) 1 calc R U P D 1
H23B H 0.288915 -0.061833 0.413377 0.083 Uiso 0.629(8) 1 calc R U P D 1
H23C H 0.384013 -0.008700 0.432737 0.083 Uiso 0.629(8) 1 calc R U P D 1
C23' C -0.1923(4) 0.4710(4) 1.0120(3) 0.085(2) Uani 1 1 d . . . . .
H23D H -0.138251 0.507978 1.023793 0.127 Uiso 1 1 calc R U . . .
H23E H -0.237086 0.456711 1.054253 0.127 Uiso 1 1 calc R U . . .
H23F H -0.232352 0.500733 0.972828 0.127 Uiso 1 1 calc R U . . .
C24 C 0.1537(6) -0.0256(5) 0.5158(4) 0.062(2) Uani 0.629(8) 1 d D . P D 1
H24A H 0.128712 -0.026394 0.565532 0.093 Uiso 0.629(8) 1 calc R U P D 1
H24B H 0.134030 -0.077866 0.497601 0.093 Uiso 0.629(8) 1 calc R U P D 1
H24C H 0.123854 0.023938 0.486298 0.093 Uiso 0.629(8) 1 calc R U P D 1
C24' C -0.2288(4) 0.3340(5) 0.9644(3) 0.089(2) Uani 1 1 d . . . . .
H24D H -0.262119 0.365133 0.922601 0.134 Uiso 1 1 calc R U . . .
H24E H -0.279434 0.321810 1.003509 0.134 Uiso 1 1 calc R U . . .
H24F H -0.198582 0.280428 0.951626 0.134 Uiso 1 1 calc R U . . .
C25 C 0.2311(2) 0.2943(2) 0.51541(16) 0.0253(7) Uani 1 1 d . . . . .
C25' C 0.1435(3) 0.2827(2) 0.84155(17) 0.0285(7) Uani 1 1 d . . . . .
C26 C 0.1149(3) 0.4330(2) 0.37862(18) 0.0364(9) Uani 1 1 d . . . . .
H26 H 0.068020 0.392630 0.360100 0.044 Uiso 1 1 calc R U . . .
C26' C 0.2474(4) 0.0757(2) 0.8887(2) 0.0511(11) Uani 1 1 d . . . . .
H26' H 0.188156 0.049649 0.917481 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0509(3) 0.5104(2) 0.39602(19) 0.0359(8) Uani 1 1 d . . . . .
H27A H -0.002030 0.492103 0.432176 0.054 Uiso 1 1 calc R U . . .
H27B H 0.018628 0.537952 0.352418 0.054 Uiso 1 1 calc R U . . .
H27C H 0.095109 0.550908 0.414605 0.054 Uiso 1 1 calc R U . . .
C27' C 0.3337(6) 0.0824(3) 0.9388(3) 0.101(3) Uani 1 1 d . . . . .
H27D H 0.394026 0.104276 0.911062 0.152 Uiso 1 1 calc R U . . .
H27E H 0.350135 0.025974 0.964321 0.152 Uiso 1 1 calc R U . . .
H27F H 0.313060 0.121353 0.973415 0.152 Uiso 1 1 calc R U . . .
C28 C 0.1983(4) 0.4545(4) 0.3221(2) 0.0644(15) Uani 1 1 d . . . . .
H28A H 0.245385 0.494086 0.338958 0.097 Uiso 1 1 calc R U . . .
H28B H 0.167550 0.481051 0.277604 0.097 Uiso 1 1 calc R U . . .
H28C H 0.235891 0.402224 0.313176 0.097 Uiso 1 1 calc R U . . .
C28' C 0.2741(5) 0.0223(3) 0.8309(3) 0.0616(14) Uani 1 1 d . . . . .
H28D H 0.214421 0.018791 0.801379 0.092 Uiso 1 1 calc R U . . .
H28E H 0.295190 -0.034995 0.852315 0.092 Uiso 1 1 calc R U . . .
H28F H 0.330356 0.048110 0.800948 0.092 Uiso 1 1 calc R U . . .
C29 C -0.0366(4) 0.2449(3) 0.5668(2) 0.0519(11) Uani 1 1 d . . . . .
H29A H -0.054181 0.303264 0.546060 0.078 Uiso 1 1 calc R U . . .
H29B H -0.096518 0.209256 0.566592 0.078 Uiso 1 1 calc R U . . .
H29C H 0.019265 0.222054 0.538481 0.078 Uiso 1 1 calc R U . . .
C30 C -0.1083(3) 0.2765(3) 0.7175(2) 0.0458(10) Uani 1 1 d . . . . .
H30A H -0.090466 0.268374 0.768150 0.069 Uiso 1 1 calc R U . . .
H30B H -0.166320 0.241091 0.710542 0.069 Uiso 1 1 calc R U . . .
H30C H -0.126780 0.336573 0.702992 0.069 Uiso 1 1 calc R U . . .
C31 C 0.0453(4) 0.1332(3) 0.6964(3) 0.0608(13) Uani 1 1 d . . . . .
H31A H 0.107532 0.117141 0.670563 0.091 Uiso 1 1 calc R U . . .
H31B H -0.009212 0.094226 0.689368 0.091 Uiso 1 1 calc R U . . .
H31C H 0.058801 0.129735 0.747654 0.091 Uiso 1 1 calc R U . . .
C200 C -0.0416(6) 0.8030(4) 0.7191(4) 0.0329(14) Uani 0.5 1 d D . P A 2
C201 C -0.0046(9) 0.8580(7) 0.6504(7) 0.067(3) Uani 0.5 1 d D . P A 2
H20A H 0.067789 0.870276 0.654246 0.100 Uiso 0.5 1 calc R U P A 2
H20B H -0.044707 0.911622 0.644122 0.100 Uiso 0.5 1 calc R U P A 2
H20C H -0.013333 0.827270 0.609114 0.100 Uiso 0.5 1 calc R U P A 2
C202 C -0.1592(7) 0.7959(7) 0.7142(6) 0.061(3) Uani 0.5 1 d D . P A 2
H20D H -0.174301 0.763285 0.675107 0.092 Uiso 0.5 1 calc R U P A 2
H20E H -0.190596 0.853088 0.704967 0.092 Uiso 0.5 1 calc R U P A 2
H20F H -0.186811 0.766843 0.759535 0.092 Uiso 0.5 1 calc R U P A 2
C203 C -0.0189(8) 0.8399(6) 0.7871(5) 0.062(3) Uani 0.5 1 d D . P A 2
H20G H -0.048539 0.804099 0.828453 0.093 Uiso 0.5 1 calc R U P A 2
H20H H -0.048737 0.897733 0.784759 0.093 Uiso 0.5 1 calc R U P A 2
H20I H 0.055244 0.841894 0.792051 0.093 Uiso 0.5 1 calc R U P A 2
C204 C 0.2997(17) -0.0192(15) 0.4967(11) 0.045(2) Uani 0.371(8) 1 d . . P D 2
C205 C 0.2141(12) -0.0076(8) 0.4420(8) 0.061(4) Uani 0.371(8) 1 d . . P D 2
H20J H 0.148975 0.003930 0.466463 0.091 Uiso 0.371(8) 1 calc R U P D 2
H20K H 0.209262 -0.059638 0.419291 0.091 Uiso 0.371(8) 1 calc R U P D 2
H20L H 0.229462 0.040389 0.405294 0.091 Uiso 0.371(8) 1 calc R U P D 2
C206 C 0.3979(10) -0.0401(8) 0.4565(7) 0.054(4) Uani 0.371(8) 1 d . . P D 2
H20M H 0.410675 0.005199 0.416887 0.080 Uiso 0.371(8) 1 calc R U P D 2
H20N H 0.391122 -0.094369 0.437312 0.080 Uiso 0.371(8) 1 calc R U P D 2
H20O H 0.455039 -0.044703 0.489239 0.080 Uiso 0.371(8) 1 calc R U P D 2
C207 C 0.2785(16) -0.0977(14) 0.5530(9) 0.053(5) Uani 0.371(8) 1 d . . P D 2
H20P H 0.336395 -0.107991 0.585105 0.079 Uiso 0.371(8) 1 calc R U P D 2
H20Q H 0.269572 -0.147892 0.528544 0.079 Uiso 0.371(8) 1 calc R U P D 2
H20R H 0.216281 -0.086749 0.581040 0.079 Uiso 0.371(8) 1 calc R U P D 2
C208 C 0.5355(12) 0.5473(10) 0.8256(7) 0.032(3) Uani 0.5 1 d . . P B 2
H208 H 0.549789 0.593175 0.785118 0.038 Uiso 0.5 1 calc R U P B 2
C209 C 0.4479(8) 0.5745(6) 0.8733(5) 0.052(2) Uani 0.5 1 d . . P B 2
H20S H 0.389167 0.593716 0.843819 0.078 Uiso 0.5 1 calc R U P B 2
H20T H 0.469584 0.621285 0.898330 0.078 Uiso 0.5 1 calc R U P B 2
H20U H 0.428535 0.526186 0.908471 0.078 Uiso 0.5 1 calc R U P B 2
C210 C 0.6298(7) 0.5204(6) 0.8638(6) 0.050(2) Uani 0.5 1 d . . P B 2
H21A H 0.614949 0.473828 0.901867 0.076 Uiso 0.5 1 calc R U P B 2
H21B H 0.656054 0.568652 0.884837 0.076 Uiso 0.5 1 calc R U P B 2
H21C H 0.681046 0.500902 0.830061 0.076 Uiso 0.5 1 calc R U P B 2
C211 C 0.3856(7) 0.6633(6) 0.4858(5) 0.0352(19) Uani 0.5 1 d . . P C 2
H211 H 0.413703 0.712187 0.507051 0.042 Uiso 0.5 1 calc R U P C 2
C212 C 0.3185(6) 0.6971(6) 0.4236(4) 0.0399(18) Uani 0.5 1 d . . P C 2
H21D H 0.287487 0.649278 0.404706 0.060 Uiso 0.5 1 calc R U P C 2
H21E H 0.360188 0.728944 0.385727 0.060 Uiso 0.5 1 calc R U P C 2
H21F H 0.264640 0.734785 0.440153 0.060 Uiso 0.5 1 calc R U P C 2
C213 C 0.4704(9) 0.6070(7) 0.4659(7) 0.071(4) Uani 0.5 1 d . . P C 2
H21G H 0.513536 0.590999 0.507387 0.106 Uiso 0.5 1 calc R U P C 2
H21H H 0.511250 0.636986 0.426591 0.106 Uiso 0.5 1 calc R U P C 2
H21I H 0.442803 0.555651 0.450552 0.106 Uiso 0.5 1 calc R U P C 2
Er1 Er 0.23262(2) 0.37199(2) 0.67604(2) 0.02237(5) Uani 1 1 d . . . . .
N1 N 0.3620(2) 0.27132(17) 0.64986(14) 0.0238(5) Uani 1 1 d . . . . .
N1' N 0.1396(2) 0.46350(16) 0.74894(13) 0.0237(5) Uani 1 1 d . . . . .
N2 N 0.5355(3) 0.3986(2) 0.7999(2) 0.0467(9) Uani 1 1 d . . . . .
N2' N 0.2614(3) 0.6523(2) 0.5727(2) 0.0527(10) Uani 1 1 d . . . . .
N3 N 0.3919(2) 0.40715(17) 0.73783(16) 0.0309(6) Uani 1 1 d . . . . .
N3' N 0.2717(2) 0.51615(19) 0.61992(16) 0.0329(7) Uani 1 1 d . . . . .
N4 N 0.4012(2) 0.48197(18) 0.76316(19) 0.0381(7) Uani 1 1 d . . . . .
N4' N 0.3419(3) 0.5272(2) 0.56740(19) 0.0485(9) Uani 1 1 d . . . . .
N5 N 0.4863(3) 0.47423(19) 0.7991(2) 0.0453(9) Uani 1 1 d . . . . .
N5' N 0.3325(3) 0.6079(3) 0.5413(2) 0.0599(12) Uani 1 1 d . . . . .
N6 N 0.1909(2) 0.30635(19) 0.44999(15) 0.0309(6) Uani 1 1 d . . . . .
N6' N 0.1397(3) 0.2079(2) 0.88420(16) 0.0397(8) Uani 1 1 d . . . . .
N7 N 0.2274(2) 0.36739(17) 0.54580(14) 0.0268(6) Uani 1 1 d . . . . .
N7' N 0.2200(2) 0.28128(17) 0.79134(14) 0.0262(6) Uani 1 1 d . . . . .
N8 N 0.1820(2) 0.42698(19) 0.49999(14) 0.0303(6) Uani 1 1 d . . . . .
N8' N 0.2653(2) 0.20408(18) 0.80193(15) 0.0319(6) Uani 1 1 d . . . . .
N9 N 0.1613(2) 0.38861(19) 0.44414(15) 0.0319(7) Uani 1 1 d . . . . .
N9' N 0.2156(3) 0.16318(18) 0.85658(16) 0.0370(7) Uani 1 1 d . . . . .
O1 O 0.09765(18) 0.30900(14) 0.66433(12) 0.0280(5) Uani 1 1 d . . . . .
Si1 Si 0.00453(8) 0.24492(6) 0.66140(6) 0.0330(2) Uani 1 1 d . . . . .
C122 C 0.5413(5) 0.1954(4) 1.0671(4) 0.055(2) Uani 0.5 1 d G . P E 2
H12A H 0.543406 0.136263 1.056737 0.082 Uiso 0.5 1 calc R U P E 2
H12B H 0.548933 0.196411 1.118607 0.082 Uiso 0.5 1 calc R U P E 2
H12C H 0.597164 0.226408 1.040621 0.082 Uiso 0.5 1 calc R U P E 2
C123 C 0.4405(4) 0.2372(3) 1.0445(2) 0.037(2) Uani 0.5 1 d G . P E 2
C124 C 0.4296(5) 0.2826(4) 0.9759(2) 0.042(2) Uani 0.5 1 d G . P E 2
H124 H 0.486231 0.285970 0.943012 0.051 Uiso 0.5 1 calc R U P E 2
C125 C 0.3368(6) 0.3229(4) 0.9553(3) 0.045(3) Uani 0.5 1 d G . P E 2
H125 H 0.330847 0.353413 0.908698 0.053 Uiso 0.5 1 calc R U P E 2
C126 C 0.2529(5) 0.3184(4) 1.0032(4) 0.050(2) Uani 0.5 1 d G . P E 2
H126 H 0.189762 0.345949 0.989309 0.060 Uiso 0.5 1 calc R U P E 2
C127 C 0.2623(4) 0.2732(4) 1.0715(3) 0.046(2) Uani 0.5 1 d G . P E 2
H127 H 0.205491 0.269802 1.104282 0.055 Uiso 0.5 1 calc R U P E 2
C128 C 0.3554(5) 0.2330(3) 1.0917(2) 0.0394(19) Uani 0.5 1 d G . P E 2
H128 H 0.361049 0.202358 1.138278 0.047 Uiso 0.5 1 calc R U P E 2
C129 C 0.592(2) 0.748(3) 0.6433(17) 0.064(4) Uani 0.15 1 d D U P F 3
H12D H 0.587315 0.690366 0.629038 0.096 Uiso 0.15 1 calc R U P F 3
H12E H 0.655547 0.751005 0.668915 0.096 Uiso 0.15 1 calc R U P F 3
H12F H 0.592110 0.789858 0.600439 0.096 Uiso 0.15 1 calc R U P F 3
C130 C 0.5022(15) 0.7649(14) 0.6914(10) 0.052(4) Uani 0.15 1 d DG U P F 3
C131 C 0.4252(19) 0.7061(11) 0.7059(12) 0.0601(17) Uani 0.15 1 d G U P F 3
H131 H 0.428876 0.654392 0.685152 0.072 Uiso 0.15 1 calc R U P F 3
C132 C 0.3427(17) 0.7230(13) 0.7507(13) 0.058(5) Uani 0.15 1 d G U P F 3
H132 H 0.290059 0.682812 0.760575 0.070 Uiso 0.15 1 calc R U P F 3
C133 C 0.3373(15) 0.7986(14) 0.7810(11) 0.063(6) Uani 0.15 1 d G U P F 3
H133 H 0.280908 0.810160 0.811622 0.076 Uiso 0.15 1 calc R U P F 3
C134 C 0.4143(18) 0.8574(12) 0.7665(13) 0.055(5) Uani 0.15 1 d G U P F 3
H134 H 0.410576 0.909087 0.787248 0.066 Uiso 0.15 1 calc R U P F 3
C142 C 0.4968(16) 0.8405(13) 0.7217(13) 0.0553(16) Uani 0.15 1 d G U P F 3
H142 H 0.549394 0.880668 0.711826 0.066 Uiso 0.15 1 calc R U P F 3
C100 C 0.3050(6) 0.7600(6) 0.7796(5) 0.141(5) Uani 0.7 1 d DG U P G 1
H10G H 0.257871 0.721329 0.761502 0.212 Uiso 0.7 1 calc R U P G 1
H10H H 0.272636 0.816829 0.778000 0.212 Uiso 0.7 1 calc R U P G 1
H10I H 0.321565 0.738484 0.829209 0.212 Uiso 0.7 1 calc R U P G 1
C101 C 0.4015(5) 0.7651(4) 0.7338(3) 0.0638(17) Uani 0.7 1 d DG U P G 1
C102 C 0.4625(5) 0.8370(4) 0.7282(3) 0.0553(16) Uani 0.7 1 d G U P G 1
H102 H 0.441761 0.883723 0.752834 0.066 Uiso 0.7 1 calc R U P G 1
C103 C 0.5533(5) 0.8411(4) 0.6872(3) 0.0522(19) Uani 0.7 1 d G U P G 1
H103 H 0.593750 0.890324 0.684095 0.063 Uiso 0.7 1 calc R U P G 1
C104 C 0.5847(5) 0.7730(4) 0.6505(4) 0.058(2) Uani 0.7 1 d G U P G 1
H104 H 0.646405 0.775669 0.622576 0.069 Uiso 0.7 1 calc R U P G 1
C105 C 0.5245(6) 0.7011(4) 0.6554(5) 0.0616(16) Uani 0.7 1 d G U P G 1
H105 H 0.545355 0.654549 0.630550 0.074 Uiso 0.7 1 calc R U P G 1
C106 C 0.4339(5) 0.6973(4) 0.6966(4) 0.0601(17) Uani 0.7 1 d DG U P G 1
H106 H 0.393454 0.648112 0.699451 0.072 Uiso 0.7 1 calc R U P G 1
C107 C 0.2257(8) 0.2475(7) 1.1021(6) 0.062(3) Uani 0.5 1 d . . P H 1
H10J H 0.167562 0.283015 1.083386 0.094 Uiso 0.5 1 calc R U P H 1
H10K H 0.241152 0.260955 1.149935 0.094 Uiso 0.5 1 calc R U P H 1
H10L H 0.208725 0.187234 1.105038 0.094 Uiso 0.5 1 calc R U P H 1
C108 C 0.3174(7) 0.2646(5) 1.0529(5) 0.0365(19) Uani 0.5 1 d . . P H 1
C109 C 0.3083(9) 0.3076(7) 0.9830(5) 0.034(2) Uani 0.5 1 d . . P H 1
H109 H 0.242896 0.328055 0.967010 0.041 Uiso 0.5 1 calc R U P H 1
C110 C 0.3907(7) 0.3203(6) 0.9379(5) 0.037(2) Uani 0.5 1 d . . P H 1
H110 H 0.382113 0.349595 0.891106 0.045 Uiso 0.5 1 calc R U P H 1
C111 C 0.4859(7) 0.2916(5) 0.9589(4) 0.0365(18) Uani 0.5 1 d . . P H 1
H111 H 0.542874 0.300508 0.926640 0.044 Uiso 0.5 1 calc R U P H 1
C112 C 0.4993(7) 0.2493(5) 1.0277(5) 0.0377(18) Uani 0.5 1 d . . P H 1
H112 H 0.565083 0.228953 1.043019 0.045 Uiso 0.5 1 calc R U P H 1
C113 C 0.4142(9) 0.2376(6) 1.0732(5) 0.035(2) Uani 0.5 1 d . . P H 1
H113 H 0.423197 0.209741 1.120465 0.042 Uiso 0.5 1 calc R U P H 1
C115 C 0.542(2) 0.6369(15) 0.6175(14) 0.048(4) Uani 0.15 1 d D U P I 2
H11A H 0.480348 0.604887 0.612252 0.072 Uiso 0.15 1 calc R U P I 2
H11B H 0.592264 0.599707 0.644655 0.072 Uiso 0.15 1 calc R U P I 2
H11C H 0.571070 0.657093 0.569941 0.072 Uiso 0.15 1 calc R U P I 2
C116 C 0.515(2) 0.712(2) 0.657(2) 0.0616(16) Uani 0.15 1 d DG U P I 2
C121 C 0.420(2) 0.717(2) 0.692(2) 0.0601(17) Uani 0.15 1 d DG U P I 2
H121 H 0.369263 0.677414 0.685685 0.072 Uiso 0.15 1 calc R U P I 2
C120 C 0.399(2) 0.781(2) 0.735(2) 0.0638(17) Uani 0.15 1 d G U P I 2
H120 H 0.334279 0.784752 0.758337 0.077 Uiso 0.15 1 calc R U P I 2
C119 C 0.473(3) 0.840(2) 0.7433(18) 0.0553(16) Uani 0.15 1 d G U P I 2
H119 H 0.459063 0.883442 0.772759 0.066 Uiso 0.15 1 calc R U P I 2
C118 C 0.568(3) 0.8347(19) 0.7087(16) 0.048(4) Uani 0.15 1 d G U P I 2
H118 H 0.618833 0.874794 0.714530 0.058 Uiso 0.15 1 calc R U P I 2
C117 C 0.589(2) 0.771(2) 0.666(2) 0.064(4) Uani 0.15 1 d DG U P I 2
H117 H 0.653819 0.767456 0.641878 0.077 Uiso 0.15 1 calc R U P I 2
C07 C 0.0573(19) -0.1223(11) 0.9711(10) 0.136(8) Uani 0.5 1 d D . P J -1
H07A H 0.085117 -0.169641 1.004297 0.204 Uiso 0.5 1 calc R U P J -1
H07B H -0.001556 -0.141579 0.947231 0.204 Uiso 0.5 1 calc R U P J -1
H07C H 0.110033 -0.102841 0.935139 0.204 Uiso 0.5 1 calc R U P J -1
C01 C 0.0255(7) -0.0530(5) 1.0105(4) 0.062(3) Uani 0.5 1 d DG . P J -1
C02 C -0.0155(7) 0.0185(6) 0.9694(3) 0.066(3) Uani 0.5 1 d G . P J -1
H02 H -0.021483 0.019012 0.919127 0.079 Uiso 0.5 1 calc R U P J -1
C03 C -0.0478(6) 0.0892(4) 1.0017(3) 0.062(3) Uani 0.5 1 d G . P J -1
H03 H -0.075851 0.138003 0.973637 0.075 Uiso 0.5 1 calc R U P J -1
C04 C -0.0390(5) 0.0884(4) 1.0752(3) 0.058(2) Uani 0.5 1 d G . P J -1
H04 H -0.061114 0.136687 1.097370 0.070 Uiso 0.5 1 calc R U P J -1
C05 C 0.0020(5) 0.0169(4) 1.1164(2) 0.0457(18) Uani 0.5 1 d G . P J -1
H05 H 0.007990 0.016379 1.166595 0.055 Uiso 0.5 1 calc R U P J -1
C06 C 0.0343(5) -0.0538(4) 1.0840(4) 0.059(2) Uani 0.5 1 d G . P J -1
H06 H 0.062358 -0.102613 1.112086 0.071 Uiso 0.5 1 calc R U P J -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.408(5) . ?
C1 C6 1.427(4) . ?
C1 N1 1.387(4) . ?
C1' C2' 1.413(5) . ?
C1' C6' 1.430(5) . ?
C1' N1' 1.389(4) . ?
C2 C3 1.401(5) . ?
C2 C11 1.470(5) . ?
C2' C3' 1.404(5) . ?
C2' C11' 1.457(6) . ?
C3 C4 1.405(5) . ?
C3' C4' 1.397(7) . ?
C4 C5 1.404(5) . ?
C4 C7 1.532(5) . ?
C4' C5' 1.385(8) . ?
C4' C7' 1.598(7) . ?
C4' C200 1.572(7) . ?
C5 C6 1.391(5) . ?
C5' C6' 1.405(5) . ?
C6 C15 1.446(5) . ?
C6' C20' 1.430(6) . ?
C7 C8 1.546(5) . ?
C7 C9 1.541(7) . ?
C7 C10 1.533(6) . ?
C7' C8' 1.528(9) . ?
C7' C9' 1.551(9) . ?
C7' C10' 1.574(10) . ?
C11 N2 1.346(5) . ?
C11 N3 1.354(5) . ?
C11' N2' 1.344(5) . ?
C11' N3' 1.354(5) . ?
C12 C13 1.505(15) . ?
C12 C14 1.558(14) . ?
C12 N5 1.545(15) . ?
C12' C13' 1.441(16) . ?
C12' C14' 1.505(13) . ?
C12' N5' 1.614(10) . ?
C15 C16 1.392(5) . ?
C15 C20 1.408(5) . ?
C15' C16' 1.414(5) . ?
C15' C20' 1.432(5) . ?
C15' N1' 1.391(4) . ?
C16 C17 1.395(5) . ?
C16' C17' 1.400(5) . ?
C16' C25' 1.467(5) . ?
C17 C18 1.401(5) . ?
C17 C21 1.522(11) . ?
C17 C204 1.61(2) . ?
C17' C18' 1.403(6) . ?
C18 C19 1.403(5) . ?
C18' C19' 1.384(6) . ?
C18' C21' 1.540(6) . ?
C19 C20 1.422(5) . ?
C19 C25 1.463(5) . ?
C19' C20' 1.392(5) . ?
C20 N1 1.399(4) . ?
C21 C22 1.527(12) . ?
C21 C23 1.523(10) . ?
C21 C24 1.549(11) . ?
C21' C22' 1.541(8) . ?
C21' C23' 1.537(8) . ?
C21' C24' 1.546(6) . ?
C25 N6 1.343(4) . ?
C25 N7 1.353(4) . ?
C25' N6' 1.344(4) . ?
C25' N7' 1.357(4) . ?
C26 C27 1.529(5) . ?
C26 C28 1.516(6) . ?
C26 N9 1.477(4) . ?
C26' C27' 1.509(8) . ?
C26' C28' 1.488(7) . ?
C26' N9' 1.491(5) . ?
C29 Si1 1.875(4) . ?
C30 Si1 1.882(4) . ?
C31 Si1 1.875(5) . ?
C200 C201 1.536(11) . ?
C200 C202 1.554(10) . ?
C200 C203 1.514(10) . ?
C204 C205 1.54(3) . ?
C204 C206 1.52(2) . ?
C204 C207 1.55(3) . ?
C208 C209 1.521(13) . ?
C208 C210 1.47(2) . ?
C208 N5 1.488(17) . ?
C211 C212 1.518(12) . ?
C211 C213 1.471(13) . ?
C211 N5' 1.449(9) . ?
Er1 N1 2.374(3) . ?
Er1 N1' 2.401(3) . ?
Er1 N3 2.530(3) . ?
Er1 N3' 2.451(3) . ?
Er1 N7 2.465(3) . ?
Er1 N7' 2.448(3) . ?
Er1 O1 2.087(2) . ?
N2 N5 1.341(4) . ?
N2' N5' 1.320(6) . ?
N3 N4 1.342(4) . ?
N3' N4' 1.327(4) . ?
N4 N5 1.316(4) . ?
N4' N5' 1.313(5) . ?
N6 N9 1.339(4) . ?
N6' N9' 1.333(5) . ?
N7 N8 1.333(4) . ?
N7' N8' 1.336(4) . ?
N8 N9 1.319(4) . ?
N8' N9' 1.309(4) . ?
O1 Si1 1.616(2) . ?
C122 C123 1.5071 . ?
C123 C124 1.4027 . ?
C123 C128 1.4017 . ?
C124 C125 1.3969 . ?
C125 C126 1.3973 . ?
C126 C127 1.3967 . ?
C127 C128 1.3975 . ?
C129 C130 1.504(18) . ?
C130 C131 1.3900 . ?
C130 C142 1.3900 . ?
C131 C132 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C142 1.3900 . ?
C100 C101 1.5066 . ?
C101 C102 1.4023 . ?
C101 C106 1.4021 . ?
C102 C103 1.3962 . ?
C103 C104 1.3971 . ?
C104 C105 1.3962 . ?
C105 C106 1.3968 . ?
C107 C108 1.503(12) . ?
C108 C109 1.408(13) . ?
C108 C113 1.376(14) . ?
C109 C110 1.355(13) . ?
C110 C111 1.366(13) . ?
C111 C112 1.393(12) . ?
C112 C113 1.386(13) . ?
C115 C116 1.514(14) . ?
C116 C121 1.3900 . ?
C116 C117 1.3900 . ?
C121 C120 1.3900 . ?
C120 C119 1.3900 . ?
C119 C118 1.3900 . ?
C118 C117 1.3900 . ?
C07 C01 1.445(13) . ?
C01 C02 1.3900 . ?
C01 C06 1.3900 . ?
C02 C03 1.3900 . ?
C03 C04 1.3900 . ?
C04 C05 1.3900 . ?
C05 C06 1.3900 . ?

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 C6 118.1(3) . . ?
N1 C1 C2 129.7(3) . . ?
N1 C1 C6 112.2(3) . . ?
C2' C1' C6' 116.7(3) . . ?
N1' C1' C2' 130.9(3) . . ?
N1' C1' C6' 112.3(3) . . ?
C1 C2 C11 121.4(3) . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C11 119.6(3) . . ?
C1' C2' C11' 122.8(3) . . ?
C3' C2' C1' 119.6(4) . . ?
C3' C2' C11' 117.6(4) . . ?
C2 C3 C4 123.3(3) . . ?
C4' C3' C2' 123.5(4) . . ?
C3 C4 C7 123.1(3) . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C7 119.6(3) . . ?
C3' C4' C7' 108.0(5) . . ?
C3' C4' C200 134.4(5) . . ?
C5' C4' C3' 117.2(4) . . ?
C5' C4' C7' 134.3(5) . . ?
C5' C4' C200 108.2(5) . . ?
C6 C5 C4 120.8(3) . . ?
C4' C5' C6' 121.2(4) . . ?
C1 C6 C15 105.7(3) . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 C15 132.8(3) . . ?
C5' C6' C1' 121.8(4) . . ?
C5' C6' C20' 132.7(4) . . ?
C20' C6' C1' 105.6(3) . . ?
C4 C7 C8 112.0(3) . . ?
C4 C7 C9 109.5(3) . . ?
C4 C7 C10 109.9(3) . . ?
C9 C7 C8 108.3(4) . . ?
C10 C7 C8 107.5(4) . . ?
C10 C7 C9 109.7(4) . . ?
C8' C7' C4' 115.8(6) . . ?
C8' C7' C9' 113.4(7) . . ?
C8' C7' C10' 107.7(6) . . ?
C9' C7' C4' 110.9(6) . . ?
C9' C7' C10' 106.6(8) . . ?
C10' C7' C4' 101.3(6) . . ?
N2 C11 C2 123.5(3) . . ?
N2 C11 N3 111.7(3) . . ?
N3 C11 C2 124.8(3) . . ?
N2' C11' C2' 123.4(4) . . ?
N2' C11' N3' 111.1(4) . . ?
N3' C11' C2' 125.5(3) . . ?
C13 C12 C14 113.1(11) . . ?
C13 C12 N5 117.0(10) . . ?
N5 C12 C14 100.4(7) . . ?
C13' C12' C14' 118.2(11) . . ?
C13' C12' N5' 113.3(8) . . ?
C14' C12' N5' 103.1(8) . . ?
C16 C15 C6 133.4(3) . . ?
C16 C15 C20 121.8(3) . . ?
C20 C15 C6 104.8(3) . . ?
C16' C15' C20' 116.9(3) . . ?
N1' C15' C16' 130.8(3) . . ?
N1' C15' C20' 112.2(3) . . ?
C15 C16 C17 120.3(3) . . ?
C15' C16' C25' 124.3(3) . . ?
C17' C16' C15' 118.6(3) . . ?
C17' C16' C25' 117.1(3) . . ?
C16 C17 C18 117.8(3) . . ?
C16 C17 C21 122.5(5) . . ?
C16 C17 C204 120.4(9) . . ?
C18 C17 C21 119.4(5) . . ?
C18 C17 C204 120.5(9) . . ?
C16' C17' C18' 124.2(4) . . ?
C17 C18 C19 123.4(3) . . ?
C17' C18' C21' 120.0(4) . . ?
C19' C18' C17' 117.2(3) . . ?
C19' C18' C21' 122.8(4) . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 C25 119.6(3) . . ?
C20 C19 C25 122.5(3) . . ?
C18' C19' C20' 120.6(4) . . ?
C15 C20 C19 118.5(3) . . ?
N1 C20 C15 113.3(3) . . ?
N1 C20 C19 128.1(3) . . ?
C6' C20' C15' 105.5(3) . . ?
C19' C20' C6' 132.0(4) . . ?
C19' C20' C15' 122.5(4) . . ?
C17 C21 C22 111.6(9) . . ?
C17 C21 C23 106.2(7) . . ?
C17 C21 C24 111.2(7) . . ?
C22 C21 C24 107.9(10) . . ?
C23 C21 C22 110.8(10) . . ?
C23 C21 C24 109.1(8) . . ?
C18' C21' C22' 109.8(4) . . ?
C18' C21' C24' 108.3(3) . . ?
C22' C21' C24' 109.2(5) . . ?
C23' C21' C18' 111.6(5) . . ?
C23' C21' C22' 108.6(4) . . ?
C23' C21' C24' 109.3(4) . . ?
N6 C25 C19 124.1(3) . . ?
N6 C25 N7 111.1(3) . . ?
N7 C25 C19 124.8(3) . . ?
N6' C25' C16' 123.0(3) . . ?
N6' C25' N7' 110.9(3) . . ?
N7' C25' C16' 126.1(3) . . ?
C28 C26 C27 113.6(4) . . ?
N9 C26 C27 110.4(3) . . ?
N9 C26 C28 109.1(3) . . ?
C28' C26' C27' 113.4(5) . . ?
C28' C26' N9' 109.8(3) . . ?
N9' C26' C27' 108.7(4) . . ?
C201 C200 C4' 101.6(6) . . ?
C201 C200 C202 107.0(8) . . ?
C202 C200 C4' 117.2(6) . . ?
C203 C200 C4' 108.7(6) . . ?
C203 C200 C201 113.6(8) . . ?
C203 C200 C202 108.7(7) . . ?
C205 C204 C17 112.8(15) . . ?
C205 C204 C207 109.8(17) . . ?
C206 C204 C17 115.0(14) . . ?
C206 C204 C205 107.2(15) . . ?
C206 C204 C207 106.5(16) . . ?
C207 C204 C17 105.2(15) . . ?
C210 C208 C209 114.4(11) . . ?
C210 C208 N5 111.7(11) . . ?
N5 C208 C209 98.5(9) . . ?
C213 C211 C212 113.6(9) . . ?
N5' C211 C212 113.2(7) . . ?
N5' C211 C213 101.5(7) . . ?
N1 Er1 N1' 155.73(9) . . ?
N1 Er1 N3 72.99(9) . . ?
N1 Er1 N3' 111.67(10) . . ?
N1 Er1 N7 74.27(9) . . ?
N1 Er1 N7' 83.71(9) . . ?
N1' Er1 N3 87.27(9) . . ?
N1' Er1 N3' 75.86(10) . . ?
N1' Er1 N7 129.50(9) . . ?
N1' Er1 N7' 78.16(9) . . ?
N3' Er1 N3 76.21(10) . . ?
N3' Er1 N7 74.25(10) . . ?
N7 Er1 N3 122.87(10) . . ?
N7' Er1 N3 77.32(10) . . ?
N7' Er1 N3' 143.46(10) . . ?
N7' Er1 N7 142.11(9) . . ?
O1 Er1 N1 103.28(9) . . ?
O1 Er1 N1' 89.05(9) . . ?
O1 Er1 N3 156.29(9) . . ?
O1 Er1 N3' 125.38(10) . . ?
O1 Er1 N7 76.64(9) . . ?
O1 Er1 N7' 78.99(9) . . ?
C1 N1 C20 103.8(3) . . ?
C1 N1 Er1 127.1(2) . . ?
C20 N1 Er1 119.6(2) . . ?
C1' N1' C15' 104.4(3) . . ?
C1' N1' Er1 128.4(2) . . ?
C15' N1' Er1 124.7(2) . . ?
N5 N2 C11 101.4(3) . . ?
N5' N2' C11' 101.4(3) . . ?
C11 N3 Er1 130.9(2) . . ?
N4 N3 C11 106.7(3) . . ?
N4 N3 Er1 121.8(2) . . ?
C11' N3' Er1 132.2(2) . . ?
N4' N3' C11' 107.0(3) . . ?
N4' N3' Er1 119.9(2) . . ?
N5 N4 N3 105.3(3) . . ?
N5' N4' N3' 104.9(4) . . ?
N2 N5 C12 124.3(7) . . ?
N2 N5 C208 121.0(7) . . ?
N4 N5 C12 119.8(7) . . ?
N4 N5 C208 123.2(7) . . ?
N4 N5 N2 114.9(3) . . ?
N2' N5' C12' 134.2(5) . . ?
N2' N5' C211 109.7(5) . . ?
N4' N5' C12' 110.2(5) . . ?
N4' N5' C211 134.7(6) . . ?
N4' N5' N2' 115.5(3) . . ?
N9 N6 C25 102.0(3) . . ?
N9' N6' C25' 101.9(3) . . ?
C25 N7 Er1 123.7(2) . . ?
N8 N7 C25 107.3(3) . . ?
N8 N7 Er1 124.1(2) . . ?
C25' N7' Er1 126.8(2) . . ?
N8' N7' C25' 107.0(3) . . ?
N8' N7' Er1 122.0(2) . . ?
N9 N8 N7 105.3(3) . . ?
N9' N8' N7' 105.2(3) . . ?
N6 N9 C26 122.2(3) . . ?
N8 N9 C26 123.4(3) . . ?
N8 N9 N6 114.3(3) . . ?
N6' N9' C26' 122.8(3) . . ?
N8' N9' C26' 122.0(3) . . ?
N8' N9' N6' 115.0(3) . . ?
Si1 O1 Er1 169.59(15) . . ?
C29 Si1 C30 108.9(2) . . ?
C31 Si1 C29 107.7(2) . . ?
C31 Si1 C30 108.2(2) . . ?
O1 Si1 C29 110.71(17) . . ?
O1 Si1 C30 110.89(16) . . ?
O1 Si1 C31 110.44(19) . . ?
C124 C123 C122 120.9 . . ?
C128 C123 C122 121.0 . . ?
C128 C123 C124 118.1 . . ?
C125 C124 C123 121.1 . . ?
C124 C125 C126 120.1 . . ?
C127 C126 C125 119.5 . . ?
C126 C127 C128 120.0 . . ?
C127 C128 C123 121.2 . . ?
C131 C130 C129 121(2) . . ?
C131 C130 C142 120.0 . . ?
C142 C130 C129 119(2) . . ?
C130 C131 C132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C142 C134 C133 120.0 . . ?
C134 C142 C130 120.0 . . ?
C102 C101 C100 120.9 . . ?
C106 C101 C100 120.9 . . ?
C106 C101 C102 118.1 . . ?
C103 C102 C101 121.1 . . ?
C102 C103 C104 120.1 . . ?
C105 C104 C103 119.5 . . ?
C104 C105 C106 120.1 . . ?
C105 C106 C101 121.1 . . ?
C109 C108 C107 121.7(10) . . ?
C113 C108 C107 121.7(10) . . ?
C113 C108 C109 116.5(8) . . ?
C110 C109 C108 121.5(10) . . ?
C109 C110 C111 120.9(10) . . ?
C110 C111 C112 120.0(8) . . ?
C113 C112 C111 118.2(8) . . ?
C108 C113 C112 122.8(9) . . ?
C121 C116 C115 119.9(8) . . ?
C121 C116 C117 120.0 . . ?
C117 C116 C115 119.7(8) . . ?
C120 C121 C116 120.0 . . ?
C121 C120 C119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C117 C118 C119 120.0 . . ?
C118 C117 C116 120.0 . . ?
C02 C01 C07 115.2(10) . . ?
C02 C01 C06 120.0 . . ?
C06 C01 C07 124.8(10) . . ?
C03 C02 C01 120.0 . . ?
C02 C03 C04 120.0 . . ?
C05 C04 C03 120.0 . . ?
C04 C05 C06 120.0 . . ?
C05 C06 C01 120.0 . . ?

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
C1 C2 C3 C4 -1.2(6) . . . . ?
C1 C2 C11 N2 -168.4(4) . . . . ?
C1 C2 C11 N3 13.6(6) . . . . ?
C1 C6 C15 C16 -177.9(4) . . . . ?
C1 C6 C15 C20 2.1(4) . . . . ?
C1' C2' C3' C4' -1.2(6) . . . . ?
C1' C2' C11' N2' -175.9(4) . . . . ?
C1' C2' C11' N3' 2.2(6) . . . . ?
C1' C6' C20' C15' 0.7(4) . . . . ?
C1' C6' C20' C19' 180.0(4) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
C2 C1 C6 C15 -179.0(3) . . . . ?
C2 C1 N1 C20 176.6(4) . . . . ?
C2 C1 N1 Er1 -38.0(5) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C2 C3 C4 C7 -178.4(4) . . . . ?
C2 C11 N2 N5 -178.1(4) . . . . ?
C2 C11 N3 Er1 6.8(6) . . . . ?
C2 C11 N3 N4 178.0(4) . . . . ?
C2' C1' C6' C5' -1.8(5) . . . . ?
C2' C1' C6' C20' 178.3(3) . . . . ?
C2' C1' N1' C15' -178.6(4) . . . . ?
C2' C1' N1' Er1 -16.4(5) . . . . ?
C2' C3' C4' C5' -0.3(7) . . . . ?
C2' C3' C4' C7' 172.7(4) . . . . ?
C2' C3' C4' C200 -173.9(5) . . . . ?
C2' C11' N2' N5' 177.4(4) . . . . ?
C2' C11' N3' Er1 13.9(5) . . . . ?
C2' C11' N3' N4' -177.1(4) . . . . ?
C3 C2 C11 N2 12.6(6) . . . . ?
C3 C2 C11 N3 -165.4(4) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C3 C4 C7 C8 3.0(6) . . . . ?
C3 C4 C7 C9 -117.1(4) . . . . ?
C3 C4 C7 C10 122.4(4) . . . . ?
C3' C2' C11' N2' 3.3(6) . . . . ?
C3' C2' C11' N3' -178.6(4) . . . . ?
C3' C4' C5' C6' 0.8(7) . . . . ?
C3' C4' C7' C8' -71.0(7) . . . . ?
C3' C4' C7' C9' 60.0(9) . . . . ?
C3' C4' C7' C10' 172.8(5) . . . . ?
C3' C4' C200 C201 2.5(10) . . . . ?
C3' C4' C200 C202 118.7(8) . . . . ?
C3' C4' C200 C203 -117.6(8) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C4 C5 C6 C15 179.0(4) . . . . ?
C4' C5' C6' C1' 0.3(6) . . . . ?
C4' C5' C6' C20' -179.8(4) . . . . ?
C5 C4 C7 C8 -176.6(4) . . . . ?
C5 C4 C7 C9 63.2(5) . . . . ?
C5 C4 C7 C10 -57.2(5) . . . . ?
C5 C6 C15 C16 2.4(8) . . . . ?
C5 C6 C15 C20 -177.7(4) . . . . ?
C5' C4' C7' C8' 100.3(8) . . . . ?
C5' C4' C7' C9' -128.7(9) . . . . ?
C5' C4' C7' C10' -15.9(9) . . . . ?
C5' C4' C200 C201 -171.5(7) . . . . ?
C5' C4' C200 C202 -55.3(7) . . . . ?
C5' C4' C200 C203 68.4(7) . . . . ?
C5' C6' C20' C15' -179.2(4) . . . . ?
C5' C6' C20' C19' 0.1(7) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C1 C2 C11 -178.9(3) . . . . ?
C6 C1 N1 C20 -2.5(4) . . . . ?
C6 C1 N1 Er1 142.9(2) . . . . ?
C6 C15 C16 C17 -177.7(4) . . . . ?
C6 C15 C20 C19 173.2(3) . . . . ?
C6 C15 C20 N1 -3.9(4) . . . . ?
C6' C1' C2' C3' 2.2(5) . . . . ?
C6' C1' C2' C11' -178.7(3) . . . . ?
C6' C1' N1' C15' -0.6(4) . . . . ?
C6' C1' N1' Er1 161.6(2) . . . . ?
C7 C4 C5 C6 179.4(4) . . . . ?
C7' C4' C5' C6' -169.9(5) . . . . ?
C11 C2 C3 C4 177.9(4) . . . . ?
C11 N2 N5 C12 167.7(6) . . . . ?
C11 N2 N5 C208 -169.4(6) . . . . ?
C11 N2 N5 N4 0.0(5) . . . . ?
C11 N3 N4 N5 0.2(4) . . . . ?
C11' C2' C3' C4' 179.6(4) . . . . ?
C11' N2' N5' C12' 176.1(7) . . . . ?
C11' N2' N5' C211 -177.5(5) . . . . ?
C11' N2' N5' N4' 0.4(5) . . . . ?
C11' N3' N4' N5' -0.9(4) . . . . ?
C13 C12 N5 N2 -56.7(12) . . . . ?
C13 C12 N5 N4 110.4(11) . . . . ?
C13' C12' N5' N2' -105.8(10) . . . . ?
C13' C12' N5' N4' 70.1(11) . . . . ?
C14 C12 N5 N2 66.0(11) . . . . ?
C14 C12 N5 N4 -126.8(8) . . . . ?
C14' C12' N5' N2' 23.1(13) . . . . ?
C14' C12' N5' N4' -161.0(8) . . . . ?
C15 C16 C17 C18 2.7(6) . . . . ?
C15 C16 C17 C21 -170.7(5) . . . . ?
C15 C16 C17 C204 169.6(10) . . . . ?
C15 C20 N1 C1 4.0(4) . . . . ?
C15 C20 N1 Er1 -144.6(2) . . . . ?
C15' C16' C17' C18' -0.9(5) . . . . ?
C15' C16' C25' N6' 178.5(3) . . . . ?
C15' C16' C25' N7' -0.1(5) . . . . ?
C16 C15 C20 C19 -6.8(5) . . . . ?
C16 C15 C20 N1 176.1(3) . . . . ?
C16 C17 C18 C19 -3.4(6) . . . . ?
C16 C17 C21 C22 3.3(12) . . . . ?
C16 C17 C21 C23 -117.6(7) . . . . ?
C16 C17 C21 C24 123.8(7) . . . . ?
C16 C17 C204 C205 174.6(11) . . . . ?
C16 C17 C204 C206 -61.9(18) . . . . ?
C16 C17 C204 C207 54.9(17) . . . . ?
C16' C15' C20' C6' 177.8(3) . . . . ?
C16' C15' C20' C19' -1.6(5) . . . . ?
C16' C15' N1' C1' -177.6(3) . . . . ?
C16' C15' N1' Er1 19.3(5) . . . . ?
C16' C17' C18' C19' -0.3(5) . . . . ?
C16' C17' C18' C21' 178.9(3) . . . . ?
C16' C25' N6' N9' -179.4(3) . . . . ?
C16' C25' N7' Er1 -24.0(5) . . . . ?
C16' C25' N7' N8' 179.1(3) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C17 C18 C19 C25 175.5(4) . . . . ?
C17' C16' C25' N6' 0.6(5) . . . . ?
C17' C16' C25' N7' -178.0(3) . . . . ?
C17' C18' C19' C20' 0.6(5) . . . . ?
C17' C18' C21' C22' 45.0(5) . . . . ?
C17' C18' C21' C23' 165.5(4) . . . . ?
C17' C18' C21' C24' -74.2(6) . . . . ?
C18 C17 C21 C22 -170.1(9) . . . . ?
C18 C17 C21 C23 69.0(8) . . . . ?
C18 C17 C21 C24 -49.5(9) . . . . ?
C18 C17 C204 C205 -19.0(19) . . . . ?
C18 C17 C204 C206 104.5(15) . . . . ?
C18 C17 C204 C207 -138.7(12) . . . . ?
C18 C19 C20 C15 6.0(5) . . . . ?
C18 C19 C20 N1 -177.4(3) . . . . ?
C18 C19 C25 N6 -12.2(5) . . . . ?
C18 C19 C25 N7 169.7(3) . . . . ?
C18' C19' C20' C6' -178.8(4) . . . . ?
C18' C19' C20' C15' 0.4(5) . . . . ?
C19 C20 N1 C1 -172.8(3) . . . . ?
C19 C20 N1 Er1 38.6(4) . . . . ?
C19 C25 N6 N9 -179.9(3) . . . . ?
C19 C25 N7 Er1 -24.1(4) . . . . ?
C19 C25 N7 N8 179.8(3) . . . . ?
C19' C18' C21' C22' -135.9(4) . . . . ?
C19' C18' C21' C23' -15.4(6) . . . . ?
C19' C18' C21' C24' 105.0(5) . . . . ?
C20 C15 C16 C17 2.3(6) . . . . ?
C20 C19 C25 N6 164.2(3) . . . . ?
C20 C19 C25 N7 -13.9(5) . . . . ?
C20' C15' C16' C17' 1.8(5) . . . . ?
C20' C15' C16' C25' -176.0(3) . . . . ?
C20' C15' N1' C1' 1.1(4) . . . . ?
C20' C15' N1' Er1 -162.0(2) . . . . ?
C21 C17 C18 C19 170.3(5) . . . . ?
C21' C18' C19' C20' -178.6(3) . . . . ?
C25 C19 C20 C15 -170.4(3) . . . . ?
C25 C19 C20 N1 6.2(5) . . . . ?
C25 N6 N9 C26 177.7(3) . . . . ?
C25 N6 N9 N8 1.2(4) . . . . ?
C25 N7 N8 N9 -0.7(4) . . . . ?
C25' C16' C17' C18' 177.1(3) . . . . ?
C25' N6' N9' C26' 176.0(3) . . . . ?
C25' N6' N9' N8' 0.7(4) . . . . ?
C25' N7' N8' N9' 0.0(4) . . . . ?
C27 C26 N9 N6 157.0(3) . . . . ?
C27 C26 N9 N8 -26.7(5) . . . . ?
C27' C26' N9' N6' -93.8(5) . . . . ?
C27' C26' N9' N8' 81.2(5) . . . . ?
C28 C26 N9 N6 -77.5(5) . . . . ?
C28 C26 N9 N8 98.8(4) . . . . ?
C28' C26' N9' N6' 141.6(4) . . . . ?
C28' C26' N9' N8' -43.4(6) . . . . ?
C200 C4' C5' C6' 175.9(4) . . . . ?
C204 C17 C18 C19 -170.2(10) . . . . ?
C209 C208 N5 N2 -131.9(8) . . . . ?
C209 C208 N5 N4 59.6(10) . . . . ?
C210 C208 N5 N2 -11.3(11) . . . . ?
C210 C208 N5 N4 -179.8(7) . . . . ?
C212 C211 N5' N2' -66.6(9) . . . . ?
C212 C211 N5' N4' 116.0(8) . . . . ?
C213 C211 N5' N2' 171.2(7) . . . . ?
C213 C211 N5' N4' -6.2(12) . . . . ?
Er1 N3 N4 N5 172.4(3) . . . . ?
Er1 N3' N4' N5' 169.7(3) . . . . ?
Er1 N7 N8 N9 -156.6(2) . . . . ?
Er1 N7' N8' N9' -158.3(2) . . . . ?
Er1 O1 Si1 C29 -119.8(8) . . . . ?
Er1 O1 Si1 C30 119.2(8) . . . . ?
Er1 O1 Si1 C31 -0.7(9) . . . . ?
N1 C1 C2 C3 -179.0(3) . . . . ?
N1 C1 C2 C11 2.0(6) . . . . ?
N1 C1 C6 C5 -180.0(3) . . . . ?
N1 C1 C6 C15 0.3(4) . . . . ?
N1' C1' C2' C3' -179.8(4) . . . . ?
N1' C1' C2' C11' -0.7(6) . . . . ?
N1' C1' C6' C5' 179.8(3) . . . . ?
N1' C1' C6' C20' -0.1(4) . . . . ?
N1' C15' C16' C17' -179.5(3) . . . . ?
N1' C15' C16' C25' 2.6(6) . . . . ?
N1' C15' C20' C6' -1.1(4) . . . . ?
N1' C15' C20' C19' 179.5(3) . . . . ?
N2 C11 N3 Er1 -171.4(3) . . . . ?
N2 C11 N3 N4 -0.2(5) . . . . ?
N2' C11' N3' Er1 -167.7(3) . . . . ?
N2' C11' N3' N4' 1.3(4) . . . . ?
N3 C11 N2 N5 0.1(5) . . . . ?
N3 N4 N5 C12 -168.4(6) . . . . ?
N3 N4 N5 C208 169.0(6) . . . . ?
N3 N4 N5 N2 -0.1(5) . . . . ?
N3' C11' N2' N5' -1.0(4) . . . . ?
N3' N4' N5' C12' -176.4(5) . . . . ?
N3' N4' N5' C211 177.6(7) . . . . ?
N3' N4' N5' N2' 0.3(5) . . . . ?
N6 C25 N7 Er1 157.6(2) . . . . ?
N6 C25 N7 N8 1.4(4) . . . . ?
N6' C25' N7' Er1 157.3(2) . . . . ?
N6' C25' N7' N8' 0.4(4) . . . . ?
N7 C25 N6 N9 -1.5(4) . . . . ?
N7 N8 N9 C26 -176.8(3) . . . . ?
N7 N8 N9 N6 -0.3(4) . . . . ?
N7' C25' N6' N9' -0.6(4) . . . . ?
N7' N8' N9' C26' -175.8(3) . . . . ?
N7' N8' N9' N6' -0.5(4) . . . . ?
C122 C123 C124 C125 -178.6 . . . . ?
C122 C123 C128 C127 178.6 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C123 C128 C127 -0.3 . . . . ?
C124 C125 C126 C127 -0.2 . . . . ?
C125 C126 C127 C128 0.2 . . . . ?
C126 C127 C128 C123 0.1 . . . . ?
C128 C123 C124 C125 0.3 . . . . ?
C129 C130 C131 C132 179.8(8) . . . . ?
C129 C130 C142 C134 -179.8(8) . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C130 C142 C134 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C142 0.0 . . . . ?
C133 C134 C142 C130 0.0 . . . . ?
C142 C130 C131 C132 0.0 . . . . ?
C100 C101 C102 C103 178.5 . . . . ?
C100 C101 C106 C105 -178.5 . . . . ?
C101 C102 C103 C104 0.2 . . . . ?
C102 C101 C106 C105 0.3 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 -0.1 . . . . ?
C104 C105 C106 C101 -0.1 . . . . ?
C106 C101 C102 C103 -0.3 . . . . ?
C107 C108 C109 C110 -177.7(10) . . . . ?
C107 C108 C113 C112 177.0(9) . . . . ?
C108 C109 C110 C111 0.1(17) . . . . ?
C109 C108 C113 C112 -1.6(13) . . . . ?
C109 C110 C111 C112 -0.6(14) . . . . ?
C110 C111 C112 C113 0.0(12) . . . . ?
C111 C112 C113 C108 1.2(13) . . . . ?
C113 C108 C109 C110 1.0(14) . . . . ?
C115 C116 C121 C120 172(4) . . . . ?
C115 C116 C117 C118 -173(4) . . . . ?
C116 C121 C120 C119 0.0 . . . . ?
C121 C116 C117 C118 0.0 . . . . ?
C121 C120 C119 C118 0.0 . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C119 C118 C117 C116 0.0 . . . . ?
C117 C116 C121 C120 0.0 . . . . ?
C07 C01 C02 C03 -179.5(13) . . . . ?
C07 C01 C06 C05 179.4(14) . . . . ?
C01 C02 C03 C04 0.0 . . . . ?
C02 C01 C06 C05 0.0 . . . . ?
C02 C03 C04 C05 0.0 . . . . ?
C03 C04 C05 C06 0.0 . . . . ?
C04 C05 C06 C01 0.0 . . . . ?
C06 C01 C02 C03 0.0 . . . . ?

_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_uvic1713
_database_code_depnum_ccdc_archive 'CCDC 1853585'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
'(1,8-Bis(2?-H-tetrazo-5?-yl)-3,6-di-tert-butylcarbazolyl)bis((bis(trimethylsilyl)amido erbium(III)'
_chemical_name_common            Er(CzTiPr)[N(SiMe3)2]2
_chemical_melting_point          513
_chemical_formula_moiety         'C40 H72 Er N11 Si4, 2(C7 H8)'
_chemical_formula_sum            'C54 H88 Er N11 Si4'
_chemical_formula_weight         1170.97

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.1978(5)
_cell_length_b                   15.7727(8)
_cell_length_c                   19.3549(9)
_cell_angle_alpha                108.997(2)
_cell_angle_beta                 104.761(2)
_cell_angle_gamma                97.811(2)
_cell_volume                     3034.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6337
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      19.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1226
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    1.505
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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 Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            65917
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.406
_diffrn_reflns_theta_max         27.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13522
_reflns_number_gt                10263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2014/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+1.4342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13522
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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_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
Er1 Er 0.41402(2) 0.18241(2) 0.78858(2) 0.01453(5) Uani 1 1 d . . . . .
Si1 Si 0.59762(11) 0.32329(8) 0.97097(6) 0.0199(3) Uani 1 1 d . . . . .
Si2 Si 0.61832(11) 0.12738(8) 0.92269(6) 0.0226(3) Uani 1 1 d . . . . .
Si3 Si 0.16916(11) 0.02357(8) 0.79429(6) 0.0224(3) Uani 1 1 d . . . . .
Si4 Si 0.14964(11) 0.04973(8) 0.64738(6) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.4586(3) 0.2901(2) 0.73176(16) 0.0126(7) Uani 1 1 d . . . . .
N2 N 0.2782(3) 0.2833(2) 0.81984(17) 0.0174(7) Uani 1 1 d . . . . .
N3 N 0.1965(3) 0.2621(2) 0.85436(18) 0.0204(8) Uani 1 1 d . . . . .
N4 N 0.1272(3) 0.3221(2) 0.85762(18) 0.0206(8) Uani 1 1 d . . . . .
N5 N 0.1569(3) 0.3837(2) 0.82781(17) 0.0185(7) Uani 1 1 d . . . . .
N6 N 0.5359(3) 0.1094(2) 0.71140(18) 0.0183(7) Uani 1 1 d . . . . .
N7 N 0.5387(3) 0.0217(2) 0.69676(18) 0.0212(8) Uani 1 1 d . . . . .
N8 N 0.6105(3) 0.0043(2) 0.65269(18) 0.0205(8) Uani 1 1 d . . . . .
N9 N 0.6559(3) 0.0753(2) 0.63647(18) 0.0215(8) Uani 1 1 d . . . . .
N10 N 0.5537(3) 0.2132(2) 0.90230(17) 0.0183(7) Uani 1 1 d . . . . .
N11 N 0.2369(3) 0.0704(2) 0.74057(17) 0.0194(7) Uani 1 1 d . . . . .
C1 C 0.4154(3) 0.3704(2) 0.73680(19) 0.0138(8) Uani 1 1 d . . . . .
C2 C 0.3216(3) 0.4028(2) 0.76645(19) 0.0141(8) Uani 1 1 d . . . . .
C3 C 0.2921(4) 0.4847(2) 0.7606(2) 0.0158(8) Uani 1 1 d . . . . .
H3 H 0.227652 0.505734 0.780443 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3517(3) 0.5366(2) 0.7276(2) 0.0159(8) Uani 1 1 d . . . . .
C5 C 0.4483(3) 0.5055(3) 0.7015(2) 0.0159(8) Uani 1 1 d . . . . .
H5 H 0.493391 0.540079 0.680091 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4803(3) 0.4251(2) 0.7060(2) 0.0136(8) Uani 1 1 d . . . . .
C7 C 0.5693(3) 0.3772(2) 0.6802(2) 0.0139(8) Uani 1 1 d . . . . .
C8 C 0.6593(3) 0.3982(3) 0.6462(2) 0.0165(8) Uani 1 1 d . . . . .
H8 H 0.668704 0.453986 0.637054 0.020 Uiso 1 1 calc R U . . .
C9 C 0.7347(3) 0.3383(3) 0.6257(2) 0.0162(8) Uani 1 1 d . . . . .
C10 C 0.7148(3) 0.2563(3) 0.6384(2) 0.0171(8) Uani 1 1 d . . . . .
H10 H 0.765402 0.214185 0.623942 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6250(3) 0.2329(2) 0.6711(2) 0.0153(8) Uani 1 1 d . . . . .
C12 C 0.5518(3) 0.2954(3) 0.6957(2) 0.0160(8) Uani 1 1 d . . . . .
C13 C 0.2529(3) 0.3579(2) 0.8038(2) 0.0146(8) Uani 1 1 d . . . . .
C14 C 0.0283(4) 0.3239(3) 0.8958(2) 0.0244(10) Uani 1 1 d . . . . .
H14 H 0.013148 0.264860 0.904573 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0783(5) 0.4005(4) 0.9721(3) 0.074(2) Uani 1 1 d . . . . .
H15A H 0.162781 0.396870 0.999673 0.111 Uiso 1 1 calc R U . . .
H15B H 0.020740 0.395685 1.001993 0.111 Uiso 1 1 calc R U . . .
H15C H 0.084409 0.459611 0.965237 0.111 Uiso 1 1 calc R U . . .
C16 C -0.0919(5) 0.3273(5) 0.8442(3) 0.078(2) Uani 1 1 d . . . . .
H16A H -0.080282 0.385181 0.835483 0.117 Uiso 1 1 calc R U . . .
H16B H -0.158842 0.323829 0.868164 0.117 Uiso 1 1 calc R U . . .
H16C H -0.116519 0.274956 0.794874 0.117 Uiso 1 1 calc R U . . .
C17 C 0.3113(4) 0.6219(3) 0.7181(2) 0.0206(9) Uani 1 1 d . . . . .
C18 C 0.4264(4) 0.7052(3) 0.7564(3) 0.0375(12) Uani 1 1 d . . . . .
H18A H 0.455948 0.720309 0.812130 0.056 Uiso 1 1 calc R U . . .
H18B H 0.401654 0.758388 0.746210 0.056 Uiso 1 1 calc R U . . .
H18C H 0.494952 0.690261 0.735192 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2074(4) 0.6457(3) 0.7526(3) 0.0338(11) Uani 1 1 d . . . . .
H19A H 0.132540 0.593543 0.727754 0.051 Uiso 1 1 calc R U . . .
H19B H 0.184391 0.700257 0.744325 0.051 Uiso 1 1 calc R U . . .
H19C H 0.237938 0.658833 0.808032 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2610(5) 0.6028(3) 0.6313(2) 0.0411(13) Uani 1 1 d . . . . .
H20A H 0.329227 0.592176 0.608674 0.062 Uiso 1 1 calc R U . . .
H20B H 0.231850 0.656053 0.624014 0.062 Uiso 1 1 calc R U . . .
H20C H 0.189870 0.547919 0.605852 0.062 Uiso 1 1 calc R U . . .
C21 C 0.8406(4) 0.3600(3) 0.5923(2) 0.0184(9) Uani 1 1 d . . . . .
C22 C 0.8413(4) 0.4489(3) 0.5769(3) 0.0295(10) Uani 1 1 d . . . . .
H22A H 0.759159 0.443079 0.540188 0.044 Uiso 1 1 calc R U . . .
H22B H 0.909312 0.460016 0.555223 0.044 Uiso 1 1 calc R U . . .
H22C H 0.855862 0.500717 0.625297 0.044 Uiso 1 1 calc R U . . .
C23 C 0.9687(4) 0.3716(3) 0.6510(2) 0.0280(10) Uani 1 1 d . . . . .
H23A H 0.978891 0.421412 0.699816 0.042 Uiso 1 1 calc R U . . .
H23B H 1.037653 0.386891 0.631278 0.042 Uiso 1 1 calc R U . . .
H23C H 0.971435 0.313834 0.659527 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8235(4) 0.2803(3) 0.5170(2) 0.0290(10) Uani 1 1 d . . . . .
H24A H 0.823652 0.222959 0.526572 0.044 Uiso 1 1 calc R U . . .
H24B H 0.893518 0.293264 0.497316 0.044 Uiso 1 1 calc R U . . .
H24C H 0.742495 0.273466 0.478867 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6077(4) 0.1414(3) 0.6743(2) 0.0166(8) Uani 1 1 d . . . . .
C26 C 0.6320(4) -0.0886(3) 0.6188(2) 0.0280(10) Uani 1 1 d . . . . .
H26 H 0.721614 -0.080963 0.617917 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6166(7) -0.1422(4) 0.6685(3) 0.068(2) Uani 1 1 d . . . . .
H27A H 0.670544 -0.105895 0.721771 0.102 Uiso 1 1 calc R U . . .
H27B H 0.641602 -0.200418 0.649603 0.102 Uiso 1 1 calc R U . . .
H27C H 0.527442 -0.155188 0.666622 0.102 Uiso 1 1 calc R U . . .
C28 C 0.5443(5) -0.1337(3) 0.5364(3) 0.0402(12) Uani 1 1 d . . . . .
H28A H 0.455662 -0.142625 0.535850 0.060 Uiso 1 1 calc R U . . .
H28B H 0.561290 -0.193706 0.511758 0.060 Uiso 1 1 calc R U . . .
H28C H 0.559044 -0.094009 0.508082 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7656(4) 0.3577(3) 1.0353(2) 0.0272(10) Uani 1 1 d . . . . .
H29A H 0.779915 0.313543 1.060541 0.041 Uiso 1 1 calc R U . . .
H29B H 0.782282 0.419582 1.074507 0.041 Uiso 1 1 calc R U . . .
H29C H 0.823073 0.357942 1.004662 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4933(4) 0.3383(3) 1.0331(2) 0.0317(11) Uani 1 1 d . . . . .
H30A H 0.405343 0.328552 1.001306 0.048 Uiso 1 1 calc R U . . .
H30B H 0.521869 0.401010 1.072515 0.048 Uiso 1 1 calc R U . . .
H30C H 0.497832 0.293381 1.058083 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5885(4) 0.4132(3) 0.9277(2) 0.0280(10) Uani 1 1 d . . . . .
H31A H 0.640470 0.406172 0.893297 0.042 Uiso 1 1 calc R U . . .
H31B H 0.620410 0.474725 0.968830 0.042 Uiso 1 1 calc R U . . .
H31C H 0.499940 0.405959 0.898246 0.042 Uiso 1 1 calc R U . . .
C32 C 0.7802(4) 0.1334(3) 0.9127(3) 0.0381(12) Uani 1 1 d . . . . .
H32A H 0.775789 0.129382 0.860444 0.057 Uiso 1 1 calc R U . . .
H32B H 0.812099 0.081929 0.921994 0.057 Uiso 1 1 calc R U . . .
H32C H 0.837683 0.191981 0.950286 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5193(4) 0.0094(3) 0.8564(2) 0.0291(10) Uani 1 1 d . . . . .
H33A H 0.459029 -0.011826 0.879579 0.044 Uiso 1 1 calc R U . . .
H33B H 0.574642 -0.033440 0.847759 0.044 Uiso 1 1 calc R U . . .
H33C H 0.472409 0.011534 0.806994 0.044 Uiso 1 1 calc R U . . .
C34 C 0.6307(4) 0.1287(3) 1.0216(2) 0.0350(12) Uani 1 1 d . . . . .
H34A H 0.687609 0.186840 1.060467 0.052 Uiso 1 1 calc R U . . .
H34B H 0.664794 0.076781 1.028220 0.052 Uiso 1 1 calc R U . . .
H34C H 0.546188 0.123135 1.027859 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2509(4) 0.0839(3) 0.9003(2) 0.0287(10) Uani 1 1 d . . . . .
H35A H 0.343135 0.099025 0.910614 0.043 Uiso 1 1 calc R U . . .
H35B H 0.229623 0.043509 0.926844 0.043 Uiso 1 1 calc R U . . .
H35C H 0.222854 0.140872 0.919148 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1697(4) -0.1015(3) 0.7701(2) 0.0309(11) Uani 1 1 d . . . . .
H36A H 0.115365 -0.137286 0.716772 0.046 Uiso 1 1 calc R U . . .
H36B H 0.137199 -0.123730 0.805068 0.046 Uiso 1 1 calc R U . . .
H36C H 0.256742 -0.108789 0.775665 0.046 Uiso 1 1 calc R U . . .
C37 C -0.0015(4) 0.0297(3) 0.7812(3) 0.0337(11) Uani 1 1 d . . . . .
H37A H -0.007706 0.093847 0.791873 0.051 Uiso 1 1 calc R U . . .
H37B H -0.031790 0.007413 0.816862 0.051 Uiso 1 1 calc R U . . .
H37C H -0.053860 -0.008843 0.728048 0.051 Uiso 1 1 calc R U . . .
C38 C 0.0417(5) 0.1305(3) 0.6431(3) 0.0371(12) Uani 1 1 d . . . . .
H38A H -0.013409 0.125644 0.674320 0.056 Uiso 1 1 calc R U . . .
H38B H -0.010667 0.113942 0.589484 0.056 Uiso 1 1 calc R U . . .
H38C H 0.092975 0.193990 0.663174 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0509(4) -0.0705(3) 0.5928(2) 0.0334(11) Uani 1 1 d . . . . .
H39A H 0.105534 -0.114057 0.593086 0.050 Uiso 1 1 calc R U . . .
H39B H 0.008130 -0.078145 0.539475 0.050 Uiso 1 1 calc R U . . .
H39C H -0.012890 -0.082687 0.617060 0.050 Uiso 1 1 calc R U . . .
C40 C 0.2544(4) 0.0683(3) 0.5894(2) 0.0312(11) Uani 1 1 d . . . . .
H40A H 0.309067 0.131022 0.614913 0.047 Uiso 1 1 calc R U . . .
H40B H 0.201539 0.060188 0.537723 0.047 Uiso 1 1 calc R U . . .
H40C H 0.307347 0.023431 0.585136 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2388(4) 0.3187(3) 0.4742(2) 0.0222(9) Uani 1 1 d . . . . .
C42 C 0.1440(4) 0.2875(3) 0.4041(2) 0.0291(10) Uani 1 1 d . . . . .
H42 H 0.063010 0.253275 0.398237 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1647(4) 0.3050(3) 0.3419(2) 0.0339(11) Uani 1 1 d . . . . .
H43 H 0.097784 0.283156 0.294180 0.041 Uiso 1 1 calc R U . . .
C44 C 0.2815(4) 0.3540(3) 0.3489(2) 0.0275(10) Uani 1 1 d . . . . .
H44 H 0.296436 0.365424 0.306152 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3767(4) 0.3863(3) 0.4191(2) 0.0266(10) Uani 1 1 d . . . . .
H45 H 0.457545 0.420778 0.424937 0.032 Uiso 1 1 calc R U . . .
C46 C 0.3558(4) 0.3689(3) 0.4809(2) 0.0246(10) Uani 1 1 d . . . . .
H46 H 0.422412 0.391689 0.528777 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2165(4) 0.2982(3) 0.5412(2) 0.0324(11) Uani 1 1 d . . . . .
H47A H 0.283341 0.270360 0.561675 0.049 Uiso 1 1 calc R U . . .
H47B H 0.133413 0.255205 0.523997 0.049 Uiso 1 1 calc R U . . .
H47C H 0.218388 0.355698 0.581697 0.049 Uiso 1 1 calc R U . . .
C48 C 0.8849(5) 0.7700(4) 0.8883(3) 0.0493(14) Uani 1 1 d . . . . .
C49 C 0.9634(5) 0.7183(4) 0.8620(3) 0.0437(13) Uani 1 1 d . . . . .
H49 H 1.044594 0.747650 0.863707 0.052 Uiso 1 1 calc R U . . .
C50 C 0.9242(5) 0.6202(4) 0.8320(3) 0.0445(13) Uani 1 1 d . . . . .
H50 H 0.978956 0.584091 0.813536 0.053 Uiso 1 1 calc R U . . .
C51 C 0.8091(5) 0.5788(4) 0.8298(3) 0.0460(14) Uani 1 1 d . . . . .
H51 H 0.782291 0.513367 0.810013 0.055 Uiso 1 1 calc R U . . .
C52 C 0.7298(5) 0.6326(4) 0.8566(3) 0.0525(15) Uani 1 1 d . . . . .
H52 H 0.648533 0.603706 0.855105 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7679(5) 0.7265(4) 0.8852(3) 0.0482(14) Uani 1 1 d . . . . .
H53 H 0.712482 0.762358 0.903143 0.058 Uiso 1 1 calc R U . . .
C54 C 0.9242(6) 0.8740(4) 0.9195(4) 0.075(2) Uani 1 1 d . . . . .
H54A H 0.925981 0.898562 0.973295 0.112 Uiso 1 1 calc R U . . .
H54B H 0.863216 0.897411 0.888786 0.112 Uiso 1 1 calc R U . . .
H54C H 1.009120 0.893692 0.916616 0.112 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 N10 2.207(3) . ?
Er1 N11 2.226(3) . ?
Er1 N1 2.368(3) . ?
Er1 N2 2.390(3) . ?
Er1 N6 2.401(3) . ?
Er1 Si4 3.3290(11) . ?
Si1 N10 1.719(3) . ?
Si1 C30 1.863(4) . ?
Si1 C29 1.864(4) . ?
Si1 C31 1.869(4) . ?
Si2 N10 1.726(3) . ?
Si2 C32 1.864(5) . ?
Si2 C33 1.871(4) . ?
Si2 C34 1.877(4) . ?
Si3 N11 1.718(3) . ?
Si3 C35 1.868(4) . ?
Si3 C36 1.874(4) . ?
Si3 C37 1.883(4) . ?
Si4 N11 1.717(3) . ?
Si4 C39 1.862(4) . ?
Si4 C40 1.875(4) . ?
Si4 C38 1.877(4) . ?
N1 C1 1.400(5) . ?
N1 C12 1.403(5) . ?
N2 N3 1.330(4) . ?
N2 C13 1.357(5) . ?
N3 N4 1.298(4) . ?
N4 N5 1.327(4) . ?
N4 C14 1.478(5) . ?
N5 C13 1.337(5) . ?
N6 N7 1.325(4) . ?
N6 C25 1.356(5) . ?
N7 N8 1.306(4) . ?
N8 N9 1.329(4) . ?
N8 C26 1.478(5) . ?
N9 C25 1.332(5) . ?
C1 C2 1.398(5) . ?
C1 C6 1.418(5) . ?
C2 C3 1.408(5) . ?
C2 C13 1.445(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C17 1.528(5) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.416(5) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(5) . ?
C9 C21 1.539(5) . ?
C10 C11 1.387(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(5) . ?
C11 C25 1.453(5) . ?
C14 C16 1.477(6) . ?
C14 C15 1.479(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.514(6) . ?
C17 C18 1.536(6) . ?
C17 C20 1.541(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.525(5) . ?
C21 C24 1.530(5) . ?
C21 C23 1.531(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.497(6) . ?
C26 C28 1.513(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.378(5) . ?
C41 C46 1.388(6) . ?
C41 C47 1.505(5) . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.361(7) . ?
C48 C53 1.371(7) . ?
C48 C54 1.507(8) . ?
C49 C50 1.422(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.348(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.362(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Er1 N11 121.98(11) . . ?
N10 Er1 N1 113.63(11) . . ?
N11 Er1 N1 123.98(10) . . ?
N10 Er1 N2 102.44(11) . . ?
N11 Er1 N2 84.83(11) . . ?
N1 Er1 N2 77.20(10) . . ?
N10 Er1 N6 97.23(11) . . ?
N11 Er1 N6 99.74(11) . . ?
N1 Er1 N6 78.68(10) . . ?
N2 Er1 N6 153.46(10) . . ?
N10 Er1 Si4 149.66(8) . . ?
N11 Er1 Si4 27.97(8) . . ?
N1 Er1 Si4 96.71(7) . . ?
N2 Er1 Si4 83.14(8) . . ?
N6 Er1 Si4 88.86(8) . . ?
N10 Si1 C30 111.18(18) . . ?
N10 Si1 C29 114.14(18) . . ?
C30 Si1 C29 107.8(2) . . ?
N10 Si1 C31 112.47(17) . . ?
C30 Si1 C31 107.2(2) . . ?
C29 Si1 C31 103.51(19) . . ?
N10 Si2 C32 111.65(19) . . ?
N10 Si2 C33 112.02(18) . . ?
C32 Si2 C33 106.7(2) . . ?
N10 Si2 C34 114.14(19) . . ?
C32 Si2 C34 107.6(2) . . ?
C33 Si2 C34 104.1(2) . . ?
N11 Si3 C35 112.95(17) . . ?
N11 Si3 C36 112.34(19) . . ?
C35 Si3 C36 106.95(19) . . ?
N11 Si3 C37 113.63(18) . . ?
C35 Si3 C37 104.3(2) . . ?
C36 Si3 C37 106.0(2) . . ?
N11 Si4 C39 114.13(18) . . ?
N11 Si4 C40 111.63(18) . . ?
C39 Si4 C40 105.2(2) . . ?
N11 Si4 C38 111.76(19) . . ?
C39 Si4 C38 107.9(2) . . ?
C40 Si4 C38 105.7(2) . . ?
N11 Si4 Er1 37.47(10) . . ?
C39 Si4 Er1 145.02(15) . . ?
C40 Si4 Er1 79.85(13) . . ?
C38 Si4 Er1 103.70(15) . . ?
C1 N1 C12 103.7(3) . . ?
C1 N1 Er1 128.9(2) . . ?
C12 N1 Er1 126.6(2) . . ?
N3 N2 C13 106.8(3) . . ?
N3 N2 Er1 118.4(2) . . ?
C13 N2 Er1 134.5(3) . . ?
N4 N3 N2 105.7(3) . . ?
N3 N4 N5 114.8(3) . . ?
N3 N4 C14 121.9(3) . . ?
N5 N4 C14 123.2(3) . . ?
N4 N5 C13 102.2(3) . . ?
N7 N6 C25 107.3(3) . . ?
N7 N6 Er1 121.3(2) . . ?
C25 N6 Er1 131.4(2) . . ?
N8 N7 N6 105.2(3) . . ?
N7 N8 N9 114.6(3) . . ?
N7 N8 C26 122.8(3) . . ?
N9 N8 C26 122.5(3) . . ?
N8 N9 C25 102.3(3) . . ?
Si1 N10 Si2 119.95(17) . . ?
Si1 N10 Er1 119.65(16) . . ?
Si2 N10 Er1 120.40(16) . . ?
Si4 N11 Si3 119.17(18) . . ?
Si4 N11 Er1 114.56(16) . . ?
Si3 N11 Er1 124.79(16) . . ?
C2 C1 N1 130.4(3) . . ?
C2 C1 C6 117.6(3) . . ?
N1 C1 C6 112.0(3) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 C13 124.1(3) . . ?
C3 C2 C13 117.2(3) . . ?
C4 C3 C2 124.0(4) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 116.6(3) . . ?
C5 C4 C17 121.2(3) . . ?
C3 C4 C17 122.2(4) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 121.7(4) . . ?
C5 C6 C7 131.9(3) . . ?
C1 C6 C7 106.3(3) . . ?
C8 C7 C12 122.3(4) . . ?
C8 C7 C6 132.0(3) . . ?
C12 C7 C6 105.7(3) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 C21 122.9(3) . . ?
C10 C9 C21 119.6(3) . . ?
C11 C10 C9 123.4(4) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 C25 116.9(4) . . ?
C12 C11 C25 123.5(3) . . ?
N1 C12 C11 131.0(3) . . ?
N1 C12 C7 112.3(3) . . ?
C11 C12 C7 116.7(3) . . ?
N5 C13 N2 110.6(3) . . ?
N5 C13 C2 125.3(3) . . ?
N2 C13 C2 124.1(3) . . ?
C16 C14 N4 109.7(3) . . ?
C16 C14 C15 115.2(5) . . ?
N4 C14 C15 108.5(4) . . ?
C16 C14 H14 107.7 . . ?
N4 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C4 112.9(3) . . ?
C19 C17 C18 108.7(4) . . ?
C4 C17 C18 109.8(3) . . ?
C19 C17 C20 108.2(4) . . ?
C4 C17 C20 108.4(3) . . ?
C18 C17 C20 108.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 109.1(3) . . ?
C22 C21 C23 108.5(3) . . ?
C24 C21 C23 109.2(3) . . ?
C22 C21 C9 111.9(3) . . ?
C24 C21 C9 110.0(3) . . ?
C23 C21 C9 108.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 N6 110.6(3) . . ?
N9 C25 C11 123.5(3) . . ?
N6 C25 C11 125.9(4) . . ?
N8 C26 C27 109.8(4) . . ?
N8 C26 C28 108.3(3) . . ?
C27 C26 C28 114.5(4) . . ?
N8 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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 . . ?
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 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.9(4) . . ?
C42 C41 C47 121.1(4) . . ?
C46 C41 C47 121.0(4) . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 118.7(4) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C41 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 119.2(6) . . ?
C49 C48 C54 120.9(5) . . ?
C53 C48 C54 119.9(6) . . ?
C48 C49 C50 120.1(5) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 119.7(5) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 119.5(5) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C48 121.0(6) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N2 N3 N4 0.2(4) . . . . ?
Er1 N2 N3 N4 -173.9(2) . . . . ?
N2 N3 N4 N5 -0.4(4) . . . . ?
N2 N3 N4 C14 -177.0(3) . . . . ?
N3 N4 N5 C13 0.4(4) . . . . ?
C14 N4 N5 C13 177.0(3) . . . . ?
C25 N6 N7 N8 0.2(4) . . . . ?
Er1 N6 N7 N8 178.7(2) . . . . ?
N6 N7 N8 N9 -0.3(4) . . . . ?
N6 N7 N8 C26 -176.0(3) . . . . ?
N7 N8 N9 C25 0.2(4) . . . . ?
C26 N8 N9 C25 175.9(3) . . . . ?
C30 Si1 N10 Si2 -89.0(3) . . . . ?
C29 Si1 N10 Si2 33.2(3) . . . . ?
C31 Si1 N10 Si2 150.7(2) . . . . ?
C30 Si1 N10 Er1 90.7(2) . . . . ?
C29 Si1 N10 Er1 -147.08(19) . . . . ?
C31 Si1 N10 Er1 -29.5(3) . . . . ?
C32 Si2 N10 Si1 -80.3(3) . . . . ?
C33 Si2 N10 Si1 160.0(2) . . . . ?
C34 Si2 N10 Si1 42.0(3) . . . . ?
C32 Si2 N10 Er1 99.9(2) . . . . ?
C33 Si2 N10 Er1 -19.7(3) . . . . ?
C34 Si2 N10 Er1 -137.7(2) . . . . ?
C39 Si4 N11 Si3 -40.2(3) . . . . ?
C40 Si4 N11 Si3 -159.2(2) . . . . ?
C38 Si4 N11 Si3 82.6(3) . . . . ?
Er1 Si4 N11 Si3 166.8(3) . . . . ?
C39 Si4 N11 Er1 153.05(19) . . . . ?
C40 Si4 N11 Er1 34.0(2) . . . . ?
C38 Si4 N11 Er1 -84.2(2) . . . . ?
C35 Si3 N11 Si4 -159.9(2) . . . . ?
C36 Si3 N11 Si4 79.0(3) . . . . ?
C37 Si3 N11 Si4 -41.3(3) . . . . ?
C35 Si3 N11 Er1 5.4(3) . . . . ?
C36 Si3 N11 Er1 -115.7(2) . . . . ?
C37 Si3 N11 Er1 124.0(2) . . . . ?
C12 N1 C1 C2 179.1(3) . . . . ?
Er1 N1 C1 C2 -10.4(5) . . . . ?
C12 N1 C1 C6 -0.8(4) . . . . ?
Er1 N1 C1 C6 169.7(2) . . . . ?
N1 C1 C2 C3 -176.7(3) . . . . ?
C6 C1 C2 C3 3.2(5) . . . . ?
N1 C1 C2 C13 4.0(6) . . . . ?
C6 C1 C2 C13 -176.1(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C13 C2 C3 C4 178.7(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C2 C3 C4 C17 176.2(3) . . . . ?
C3 C4 C5 C6 2.0(5) . . . . ?
C17 C4 C5 C6 -176.2(3) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C7 176.3(4) . . . . ?
C2 C1 C6 C5 -3.3(5) . . . . ?
N1 C1 C6 C5 176.7(3) . . . . ?
C2 C1 C6 C7 -180.0(3) . . . . ?
N1 C1 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 4.7(7) . . . . ?
C1 C6 C7 C8 -179.0(4) . . . . ?
C5 C6 C7 C12 -175.4(4) . . . . ?
C1 C6 C7 C12 0.9(4) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
C6 C7 C8 C9 -179.5(4) . . . . ?
C7 C8 C9 C10 1.6(5) . . . . ?
C7 C8 C9 C21 -176.4(3) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C21 C9 C10 C11 177.4(3) . . . . ?
C9 C10 C11 C12 -2.3(5) . . . . ?
C9 C10 C11 C25 174.6(3) . . . . ?
C1 N1 C12 C11 -176.2(4) . . . . ?
Er1 N1 C12 C11 13.0(5) . . . . ?
C1 N1 C12 C7 1.4(4) . . . . ?
Er1 N1 C12 C7 -169.4(2) . . . . ?
C10 C11 C12 N1 -178.2(3) . . . . ?
C25 C11 C12 N1 5.1(6) . . . . ?
C10 C11 C12 C7 4.3(5) . . . . ?
C25 C11 C12 C7 -172.4(3) . . . . ?
C8 C7 C12 N1 178.5(3) . . . . ?
C6 C7 C12 N1 -1.4(4) . . . . ?
C8 C7 C12 C11 -3.5(5) . . . . ?
C6 C7 C12 C11 176.5(3) . . . . ?
N4 N5 C13 N2 -0.3(4) . . . . ?
N4 N5 C13 C2 -179.9(3) . . . . ?
N3 N2 C13 N5 0.1(4) . . . . ?
Er1 N2 C13 N5 172.7(2) . . . . ?
N3 N2 C13 C2 179.7(3) . . . . ?
Er1 N2 C13 C2 -7.7(5) . . . . ?
C1 C2 C13 N5 -175.1(3) . . . . ?
C3 C2 C13 N5 5.5(5) . . . . ?
C1 C2 C13 N2 5.4(5) . . . . ?
C3 C2 C13 N2 -174.0(3) . . . . ?
N3 N4 C14 C16 -130.7(5) . . . . ?
N5 N4 C14 C16 53.0(6) . . . . ?
N3 N4 C14 C15 102.6(5) . . . . ?
N5 N4 C14 C15 -73.7(5) . . . . ?
C5 C4 C17 C19 -178.2(3) . . . . ?
C3 C4 C17 C19 3.6(5) . . . . ?
C5 C4 C17 C18 -56.8(5) . . . . ?
C3 C4 C17 C18 125.0(4) . . . . ?
C5 C4 C17 C20 61.9(5) . . . . ?
C3 C4 C17 C20 -116.3(4) . . . . ?
C8 C9 C21 C22 -6.2(5) . . . . ?
C10 C9 C21 C22 175.7(3) . . . . ?
C8 C9 C21 C24 -127.6(4) . . . . ?
C10 C9 C21 C24 54.4(4) . . . . ?
C8 C9 C21 C23 113.2(4) . . . . ?
C10 C9 C21 C23 -64.8(4) . . . . ?
N8 N9 C25 N6 -0.1(4) . . . . ?
N8 N9 C25 C11 -176.6(3) . . . . ?
N7 N6 C25 N9 -0.1(4) . . . . ?
Er1 N6 C25 N9 -178.4(2) . . . . ?
N7 N6 C25 C11 176.4(3) . . . . ?
Er1 N6 C25 C11 -1.9(5) . . . . ?
C10 C11 C25 N9 -11.9(5) . . . . ?
C12 C11 C25 N9 164.9(4) . . . . ?
C10 C11 C25 N6 172.1(3) . . . . ?
C12 C11 C25 N6 -11.1(6) . . . . ?
N7 N8 C26 C27 -26.7(6) . . . . ?
N9 N8 C26 C27 158.0(4) . . . . ?
N7 N8 C26 C28 99.0(4) . . . . ?
N9 N8 C26 C28 -76.4(5) . . . . ?
C46 C41 C42 C43 0.4(7) . . . . ?
C47 C41 C42 C43 -179.1(4) . . . . ?
C41 C42 C43 C44 0.4(7) . . . . ?
C42 C43 C44 C45 -0.9(7) . . . . ?
C43 C44 C45 C46 0.7(7) . . . . ?
C44 C45 C46 C41 0.0(7) . . . . ?
C42 C41 C46 C45 -0.6(6) . . . . ?
C47 C41 C46 C45 178.9(4) . . . . ?
C53 C48 C49 C50 -0.2(7) . . . . ?
C54 C48 C49 C50 -179.3(5) . . . . ?
C48 C49 C50 C51 -0.1(7) . . . . ?
C49 C50 C51 C52 0.3(7) . . . . ?
C50 C51 C52 C53 -0.1(8) . . . . ?
C51 C52 C53 C48 -0.2(8) . . . . ?
C49 C48 C53 C52 0.4(8) . . . . ?
C54 C48 C53 C52 179.5(5) . . . . ?

_refine_diff_density_max         0.827
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.128


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

data_lg0323
_database_code_depnum_ccdc_archive 'CCDC 1853587'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_audit_creation_date             2016-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            Ce(CzTiPr)2[N(SiMe3)2]
_chemical_name_systematic        
'Bis(1,8-Bis(2?-H-tetrazo-5?-yl)-3,6-di-tert-butylcarbazolyl)(bis(trimethylsilyl)amido) cerium(III)'
_chemical_formula_moiety         'C62 H90 Ce N19 Si2, 2.5(C7 H8)'
_chemical_formula_sum            'C79.50 H110 Ce N19 Si2'
_chemical_formula_weight         1528.16
_chemical_melting_point          563
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'
Ce Ce -0.2486 2.6331 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.053(7)
_cell_length_b                   18.203(3)
_cell_length_c                   28.621(5)
_cell_angle_alpha                90
_cell_angle_beta                 128.185(4)
_cell_angle_gamma                90
_cell_volume                     16401(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.587
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0546 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8962.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6448
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.167
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            175948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         1.793
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15130
_reflns_number_total             18106
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.412
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         18106
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+61.0903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C35 \\sim C37-C36 \\sim C35-C36
 with sigma of 0.04
 C7-C4 \\sim C7-C37 \\sim C7-C35 \\sim C7-C36
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C53) = Uanis(C47) = Uanis(C48) = Uanis(C49) = Uanis(C50) = Uanis(C51) =
Uanis(C52)
4. Others
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(H12A)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=1-FVAR(2)
 Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=FVAR(2)
 Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=1-FVAR(3)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C54)=Sof(C55)=Sof(H55)=Sof(C56)=
 Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=FVAR(3)
 Fixed Sof: C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C47(0.5) C48(0.5) H48(0.5)
 C49(0.5) H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5)
5.a Free rotating group:
 C53(C47,C48,C49,C50,C51,C52), C60(C54,C55,C56,C57,C58,C59)
5.b Ternary CH refined with riding coordinates:
 C12(H12), C12(H12A), C26(H26), C12'(H12'), C26'(H26')
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19), C3'(H3'), C5'(H5'), C17'(H17'),
 C19'(H19'), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C55(H55),
 C56(H56), C57(H57), C58(H58), C59(H59), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C8'(H8'A,H8'B,H8'C), C9'(H9'A,
 H9'B,H9'C), C10'(H10D,H10E,H10F), C13'(H13D,H13E,H13F), C14'(H14D,H14E,H14F),
 C22'(H22D,H22E,H22F), C23'(H23D,H23E,H23F), C24'(H24D,H24E,H24F), C27'(H27D,
 H27E,H27F), C28'(H28D,H28E,H28F), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C),
 C46(H46A,H46B,H46C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ce1 Ce 0.36313(2) 0.61863(2) 0.39601(2) 0.01734(5) Uani 1 1 d . . . . .
Si1 Si 0.28216(3) 0.60044(5) 0.41037(4) 0.02852(18) Uani 1 1 d . . . . .
Si2 Si 0.34169(3) 0.47197(5) 0.44974(4) 0.02690(17) Uani 1 1 d . . . . .
N1 N 0.38583(7) 0.75098(12) 0.39908(10) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.44218(8) 0.73409(17) 0.58776(12) 0.0376(6) Uani 1 1 d . . . . .
N3 N 0.39444(8) 0.68174(14) 0.50038(11) 0.0278(5) Uani 1 1 d . . . . .
N4 N 0.38637(9) 0.65961(17) 0.53652(12) 0.0383(7) Uani 1 1 d . . . . .
N5 N 0.41522(9) 0.69167(19) 0.58760(12) 0.0434(7) Uani 1 1 d . . . . .
N6 N 0.26652(8) 0.75753(14) 0.21793(11) 0.0285(5) Uani 1 1 d . . . . .
N7 N 0.30232(7) 0.68936(13) 0.29970(10) 0.0233(5) Uani 1 1 d . . . . .
N8 N 0.26181(7) 0.66838(14) 0.26665(10) 0.0254(5) Uani 1 1 d . . . . .
N9 N 0.24201(7) 0.70952(14) 0.21905(11) 0.0265(5) Uani 1 1 d . . . . .
N10 N 0.32441(7) 0.55805(13) 0.42124(10) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.42536(9) 0.77708(15) 0.44761(14) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.44695(9) 0.76583(16) 0.50863(13) 0.0284(6) Uani 1 1 d . . . . .
C3 C 0.48712(10) 0.79884(18) 0.54967(16) 0.0375(8) Uani 1 1 d . . . . .
H3 H 0.5019 0.7902 0.5909 0.045 Uiso 1 1 calc R . . . .
C4 C 0.50605(11) 0.84341(19) 0.53257(17) 0.0426(9) Uani 1 1 d D . . . .
C5 C 0.48412(11) 0.85631(17) 0.47226(17) 0.0383(8) Uani 1 1 d . . . . .
H5 H 0.4963 0.8868 0.4594 0.046 Uiso 1 1 calc R . . . .
C6 C 0.44425(10) 0.82477(16) 0.43038(15) 0.0317(7) Uani 1 1 d . . . . .
C7 C 0.54952(12) 0.8796(2) 0.57920(18) 0.0496(10) Uani 1 1 d D . . . .
C8 C 0.54647(17) 0.9584(3) 0.5846(3) 0.0358(15) Uani 0.598(7) 1 d . . P A 1
H8A H 0.5336 0.9820 0.5461 0.054 Uiso 0.598(7) 1 calc GR . P A 1
H8B H 0.5749 0.9787 0.6143 0.054 Uiso 0.598(7) 1 calc GR . P A 1
H8C H 0.5289 0.9677 0.5969 0.054 Uiso 0.598(7) 1 calc GR . P A 1
C9 C 0.57431(19) 0.8457(4) 0.6467(3) 0.0479(19) Uani 0.598(7) 1 d . . P A 1
H9A H 0.5585 0.8584 0.6614 0.072 Uiso 0.598(7) 1 calc GR . P A 1
H9B H 0.6030 0.8665 0.6734 0.072 Uiso 0.598(7) 1 calc GR . P A 1
H9C H 0.5762 0.7922 0.6455 0.072 Uiso 0.598(7) 1 calc GR . P A 1
C10 C 0.58239(17) 0.8594(4) 0.5683(3) 0.0446(18) Uani 0.598(7) 1 d . . P A 1
H10A H 0.5845 0.8059 0.5675 0.067 Uiso 0.598(7) 1 calc GR . P A 1
H10B H 0.6103 0.8798 0.6005 0.067 Uiso 0.598(7) 1 calc GR . P A 1
H10C H 0.5729 0.8800 0.5302 0.067 Uiso 0.598(7) 1 calc GR . P A 1
C11 C 0.42825(9) 0.72675(17) 0.53200(13) 0.0282(6) Uani 1 1 d . . . . .
C12 C 0.41599(15) 0.6832(3) 0.63993(18) 0.0627(13) Uani 1 1 d . . . . .
H12 H 0.3853 0.6784 0.6221 0.075 Uiso 0.483(9) 1 calc R . P B 1
H12A H 0.3991 0.7222 0.6414 0.075 Uiso 0.517(9) 1 calc R . P B 2
C13 C 0.4296(4) 0.7565(6) 0.6742(4) 0.073(3) Uani 0.483(9) 1 d . . P B 1
H13A H 0.4585 0.7689 0.6889 0.110 Uiso 0.483(9) 1 calc GR . P B 1
H13B H 0.4291 0.7517 0.7078 0.110 Uiso 0.483(9) 1 calc GR . P B 1
H13C H 0.4100 0.7954 0.6476 0.110 Uiso 0.483(9) 1 calc GR . P B 1
C14 C 0.4332(4) 0.6191(6) 0.6685(4) 0.068(3) Uani 0.483(9) 1 d . . P B 1
H14A H 0.4167 0.5783 0.6411 0.102 Uiso 0.483(9) 1 calc GR . P B 1
H14B H 0.4327 0.6161 0.7023 0.102 Uiso 0.483(9) 1 calc GR . P B 1
H14C H 0.4626 0.6161 0.6828 0.102 Uiso 0.483(9) 1 calc GR . P B 1
C15 C 0.37930(9) 0.78450(15) 0.35032(13) 0.0241(6) Uani 1 1 d . . . . .
C16 C 0.34331(9) 0.78295(15) 0.29017(13) 0.0239(6) Uani 1 1 d . . . . .
C17 C 0.34348(10) 0.82327(16) 0.24875(15) 0.0297(6) Uani 1 1 d . . . . .
H17 H 0.3190 0.8217 0.2082 0.036 Uiso 1 1 calc R . . . .
C18 C 0.37819(10) 0.86587(16) 0.26440(16) 0.0316(7) Uani 1 1 d . . . . .
C19 C 0.41357(10) 0.86865(15) 0.32451(16) 0.0314(7) Uani 1 1 d . . . . .
H19 H 0.4374 0.8978 0.3366 0.038 Uiso 1 1 calc R . . . .
C20 C 0.41427(9) 0.82950(15) 0.36659(14) 0.0275(6) Uani 1 1 d . . . . .
C21 C 0.37767(12) 0.90836(19) 0.21772(18) 0.0418(9) Uani 1 1 d . . . . .
C22 C 0.41118(15) 0.8754(3) 0.2136(2) 0.0650(14) Uani 1 1 d . . . . .
H22A H 0.4394 0.8803 0.2520 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.4105 0.9017 0.1831 0.097 Uiso 1 1 calc GR . . . .
H22C H 0.4049 0.8233 0.2029 0.097 Uiso 1 1 calc GR . . . .
C23 C 0.38741(15) 0.9895(2) 0.2350(2) 0.0598(12) Uani 1 1 d . . . . .
H23A H 0.3669 1.0094 0.2397 0.090 Uiso 1 1 calc GR . . . .
H23B H 0.3854 1.0167 0.2038 0.090 Uiso 1 1 calc GR . . . .
H23C H 0.4162 0.9943 0.2726 0.090 Uiso 1 1 calc GR . . . .
C24 C 0.33465(13) 0.9040(2) 0.15596(18) 0.0516(10) Uani 1 1 d . . . . .
H24A H 0.3281 0.8526 0.1431 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.3357 0.9324 0.1278 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.3126 0.9242 0.1574 0.077 Uiso 1 1 calc GR . . . .
C25 C 0.30477(9) 0.74333(15) 0.26937(12) 0.0231(6) Uani 1 1 d . . . . .
C26 C 0.19564(9) 0.70555(19) 0.17196(14) 0.0325(7) Uani 1 1 d . . . . .
H26 H 0.1841 0.6657 0.1824 0.039 Uiso 1 1 calc R . . . .
C27 C 0.17609(11) 0.7778(2) 0.17008(18) 0.0469(9) Uani 1 1 d . . . . .
H27A H 0.1824 0.7866 0.2086 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.1452 0.7758 0.1389 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.1880 0.8178 0.1615 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.18689(11) 0.6853(3) 0.11390(16) 0.0535(11) Uani 1 1 d . . . . .
H28A H 0.1984 0.7234 0.1033 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.1562 0.6813 0.0824 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.2004 0.6381 0.1184 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.28611(11) 0.70295(18) 0.40672(15) 0.0363(7) Uani 1 1 d . . . . .
H29A H 0.3077 0.7222 0.4468 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.2586 0.7254 0.3901 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.2941 0.7146 0.3814 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.23028(10) 0.5707(2) 0.33926(15) 0.0388(8) Uani 1 1 d . . . . .
H30A H 0.2286 0.5879 0.3054 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.2068 0.5916 0.3370 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.2284 0.5169 0.3382 0.058 Uiso 1 1 calc GR . . . .
C31 C 0.27761(12) 0.5842(2) 0.47087(17) 0.0453(9) Uani 1 1 d . . . . .
H31A H 0.2707 0.5325 0.4706 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.2551 0.6155 0.4642 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.3047 0.5963 0.5094 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.37798(9) 0.43710(17) 0.43342(13) 0.0293(6) Uani 1 1 d . . . . .
H32A H 0.3632 0.4396 0.3906 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.3859 0.3860 0.4468 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.4036 0.4675 0.4544 0.044 Uiso 1 1 calc GR . . . .
C33 C 0.29819(11) 0.40267(18) 0.42060(15) 0.0340(7) Uani 1 1 d . . . . .
H33A H 0.2798 0.4182 0.4305 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.3107 0.3547 0.4387 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.2814 0.3989 0.3773 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.37524(11) 0.4707(2) 0.53311(14) 0.0425(8) Uani 1 1 d . . . . .
H34A H 0.4016 0.4978 0.5503 0.064 Uiso 1 1 calc GR . . . .
H34B H 0.3820 0.4198 0.5472 0.064 Uiso 1 1 calc GR . . . .
H34C H 0.3596 0.4939 0.5453 0.064 Uiso 1 1 calc GR . . . .
C35 C 0.5418(3) 0.9353(6) 0.6124(5) 0.057(3) Uani 0.402(7) 1 d D . P A 2
H35A H 0.5191 0.9692 0.5838 0.086 Uiso 0.402(7) 1 calc GR . P A 2
H35B H 0.5680 0.9630 0.6409 0.086 Uiso 0.402(7) 1 calc GR . P A 2
H35C H 0.5335 0.9089 0.6337 0.086 Uiso 0.402(7) 1 calc GR . P A 2
C36 C 0.5783(3) 0.8236(6) 0.6082(6) 0.071(5) Uani 0.402(7) 1 d D . P A 2
H36A H 0.5735 0.7976 0.6336 0.106 Uiso 0.402(7) 1 calc GR . P A 2
H36B H 0.6071 0.8438 0.6328 0.106 Uiso 0.402(7) 1 calc GR . P A 2
H36C H 0.5748 0.7894 0.5791 0.106 Uiso 0.402(7) 1 calc GR . P A 2
C37 C 0.5591(3) 0.9332(6) 0.5446(4) 0.062(3) Uani 0.402(7) 1 d D . P A 2
H37A H 0.5620 0.9043 0.5184 0.094 Uiso 0.402(7) 1 calc GR . P A 2
H37B H 0.5855 0.9601 0.5734 0.094 Uiso 0.402(7) 1 calc GR . P A 2
H37C H 0.5356 0.9682 0.5208 0.094 Uiso 0.402(7) 1 calc GR . P A 2
C38 C 0.4011(4) 0.6028(6) 0.6417(4) 0.070(3) Uani 0.517(9) 1 d . . P B 2
H38A H 0.3718 0.5948 0.6059 0.104 Uiso 0.517(9) 1 calc GR . P B 2
H38B H 0.4026 0.5977 0.6770 0.104 Uiso 0.517(9) 1 calc GR . P B 2
H38C H 0.4198 0.5663 0.6432 0.104 Uiso 0.517(9) 1 calc GR . P B 2
C39 C 0.4644(3) 0.6834(7) 0.6976(4) 0.086(4) Uani 0.517(9) 1 d . . P B 2
H39A H 0.4792 0.6422 0.6957 0.129 Uiso 0.517(9) 1 calc GR . P B 2
H39B H 0.4660 0.6783 0.7331 0.129 Uiso 0.517(9) 1 calc GR . P B 2
H39C H 0.4777 0.7297 0.6997 0.129 Uiso 0.517(9) 1 calc GR . P B 2
N1' N 0.39433(7) 0.60212(12) 0.34085(9) 0.0177(4) Uani 1 1 d . . . . .
N2' N 0.51481(7) 0.59742(13) 0.52276(10) 0.0234(5) Uani 1 1 d . . . . .
N3' N 0.44502(7) 0.59228(13) 0.47253(10) 0.0212(5) Uani 1 1 d . . . . .
N4' N 0.46283(7) 0.56810(13) 0.52704(10) 0.0226(5) Uani 1 1 d . . . . .
N5' N 0.50389(7) 0.57179(12) 0.55526(10) 0.0218(5) Uani 1 1 d . . . . .
N6' N 0.26566(7) 0.50753(14) 0.20598(10) 0.0244(5) Uani 1 1 d . . . . .
N7' N 0.31468(7) 0.52582(12) 0.30313(10) 0.0207(5) Uani 1 1 d . . . . .
N8' N 0.28477(7) 0.48317(13) 0.29570(10) 0.0213(5) Uani 1 1 d . . . . .
N9' N 0.25657(7) 0.47371(13) 0.23807(10) 0.0220(5) Uani 1 1 d . . . . .
C1' C 0.43252(8) 0.63475(14) 0.36084(12) 0.0180(5) Uani 1 1 d . . . . .
C2' C 0.47113(8) 0.64065(14) 0.41868(12) 0.0196(5) Uani 1 1 d . . . . .
C3' C 0.50569(8) 0.67550(15) 0.42690(12) 0.0219(5) Uani 1 1 d . . . . .
H3' H 0.5316 0.6793 0.4661 0.026 Uiso 1 1 calc R . . . .
C4' C 0.50374(8) 0.70480(15) 0.38021(13) 0.0232(6) Uani 1 1 d . . . . .
C5' C 0.46571(8) 0.69746(15) 0.32280(12) 0.0205(5) Uani 1 1 d . . . . .
H5' H 0.4635 0.7165 0.2901 0.025 Uiso 1 1 calc R . . . .
C6' C 0.43097(8) 0.66263(14) 0.31295(12) 0.0190(5) Uani 1 1 d . . . . .
C7' C 0.54141(9) 0.74457(17) 0.38963(14) 0.0295(6) Uani 1 1 d . . . . .
C8' C 0.58205(10) 0.7400(2) 0.45404(15) 0.0434(9) Uani 1 1 d . . . . .
H8'A H 0.5775 0.7644 0.4802 0.065 Uiso 1 1 calc GR . . . .
H8'B H 0.6053 0.7642 0.4575 0.065 Uiso 1 1 calc GR . . . .
H8'C H 0.5893 0.6883 0.4657 0.065 Uiso 1 1 calc GR . . . .
C9' C 0.52971(12) 0.8257(2) 0.3729(2) 0.0554(11) Uani 1 1 d . . . . .
H9'A H 0.5048 0.8295 0.3310 0.083 Uiso 1 1 calc GR . . . .
H9'B H 0.5536 0.8518 0.3793 0.083 Uiso 1 1 calc GR . . . .
H9'C H 0.5233 0.8476 0.3978 0.083 Uiso 1 1 calc GR . . . .
C10' C 0.55075(10) 0.7103(2) 0.35003(15) 0.0431(9) Uani 1 1 d . . . . .
H10D H 0.5570 0.6579 0.3593 0.065 Uiso 1 1 calc GR . . . .
H10E H 0.5753 0.7349 0.3571 0.065 Uiso 1 1 calc GR . . . .
H10F H 0.5260 0.7162 0.3082 0.065 Uiso 1 1 calc GR . . . .
C11' C 0.47696(8) 0.61047(14) 0.47046(11) 0.0193(5) Uani 1 1 d . . . . .
C12' C 0.53623(9) 0.55127(16) 0.61866(12) 0.0286(6) Uani 1 1 d . . . . .
H12' H 0.5560 0.5145 0.6215 0.034 Uiso 1 1 calc R . . . .
C13' C 0.56157(14) 0.6196(2) 0.65277(16) 0.0605(13) Uani 1 1 d . . . . .
H13D H 0.5742 0.6400 0.6352 0.091 Uiso 1 1 calc GR . . . .
H13E H 0.5841 0.6067 0.6944 0.091 Uiso 1 1 calc GR . . . .
H13F H 0.5427 0.6562 0.6507 0.091 Uiso 1 1 calc GR . . . .
C14' C 0.51517(11) 0.51635(19) 0.64246(14) 0.0354(7) Uani 1 1 d . . . . .
H14D H 0.4965 0.5523 0.6414 0.053 Uiso 1 1 calc GR . . . .
H14E H 0.5370 0.5003 0.6835 0.053 Uiso 1 1 calc GR . . . .
H14F H 0.4984 0.4739 0.6178 0.053 Uiso 1 1 calc GR . . . .
C15' C 0.36861(8) 0.60810(14) 0.27923(11) 0.0177(5) Uani 1 1 d . . . . .
C16' C 0.38924(8) 0.64551(15) 0.25977(12) 0.0189(5) Uani 1 1 d . . . . .
C17' C 0.36901(8) 0.65958(15) 0.20007(12) 0.0212(5) Uani 1 1 d . . . . .
H17' H 0.3838 0.6845 0.1886 0.025 Uiso 1 1 calc R . . . .
C18' C 0.32706(9) 0.63715(15) 0.15681(12) 0.0222(6) Uani 1 1 d . . . . .
C19' C 0.30733(8) 0.59915(15) 0.17592(12) 0.0223(6) Uani 1 1 d . . . . .
H19' H 0.2789 0.5831 0.1467 0.027 Uiso 1 1 calc R . . . .
C20' C 0.32675(8) 0.58313(14) 0.23544(11) 0.0191(5) Uani 1 1 d . . . . .
C21' C 0.30204(9) 0.65207(18) 0.09041(13) 0.0290(6) Uani 1 1 d . . . . .
C22' C 0.26241(11) 0.6979(2) 0.06771(16) 0.0466(10) Uani 1 1 d . . . . .
H22D H 0.2450 0.6715 0.0755 0.070 Uiso 1 1 calc GR . . . .
H22E H 0.2459 0.7061 0.0249 0.070 Uiso 1 1 calc GR . . . .
H22F H 0.2711 0.7453 0.0883 0.070 Uiso 1 1 calc GR . . . .
C23' C 0.28771(12) 0.5786(2) 0.05684(15) 0.0438(9) Uani 1 1 d . . . . .
H23D H 0.3127 0.5491 0.0705 0.066 Uiso 1 1 calc GR . . . .
H23E H 0.2710 0.5879 0.0141 0.066 Uiso 1 1 calc GR . . . .
H23F H 0.2703 0.5519 0.0645 0.066 Uiso 1 1 calc GR . . . .
C24' C 0.32843(10) 0.6930(2) 0.07645(13) 0.0335(7) Uani 1 1 d . . . . .
H24D H 0.3371 0.7409 0.0965 0.050 Uiso 1 1 calc GR . . . .
H24E H 0.3113 0.7004 0.0334 0.050 Uiso 1 1 calc GR . . . .
H24F H 0.3537 0.6641 0.0906 0.050 Uiso 1 1 calc GR . . . .
C25' C 0.30283(8) 0.53951(15) 0.24818(12) 0.0204(5) Uani 1 1 d . . . . .
C26' C 0.21750(9) 0.42928(16) 0.21077(13) 0.0262(6) Uani 1 1 d . . . . .
H26' H 0.2198 0.4024 0.2431 0.031 Uiso 1 1 calc R . . . .
C27' C 0.17917(9) 0.4792(2) 0.17970(16) 0.0397(8) Uani 1 1 d . . . . .
H27D H 0.1829 0.5151 0.2082 0.060 Uiso 1 1 calc GR . . . .
H27E H 0.1537 0.4499 0.1636 0.060 Uiso 1 1 calc GR . . . .
H27F H 0.1761 0.5051 0.1472 0.060 Uiso 1 1 calc GR . . . .
C28' C 0.21483(11) 0.37314(19) 0.16929(15) 0.0368(8) Uani 1 1 d . . . . .
H28D H 0.2138 0.3986 0.1382 0.055 Uiso 1 1 calc GR . . . .
H28E H 0.1891 0.3434 0.1510 0.055 Uiso 1 1 calc GR . . . .
H28F H 0.2399 0.3412 0.1919 0.055 Uiso 1 1 calc GR . . . .
C53 C 0.5269(5) 0.9357(8) 0.8476(4) 0.158(3) Uani 0.5 1 d . . P C -1
H53A H 0.5098 0.9549 0.8589 0.236 Uiso 0.5 1 calc GR . P C -1
H53B H 0.5517 0.9673 0.8643 0.236 Uiso 0.5 1 calc GR . P C -1
H53C H 0.5363 0.8857 0.8632 0.236 Uiso 0.5 1 calc GR . P C -1
C47 C 0.5003(3) 0.9345(5) 0.7809(4) 0.158(3) Uani 0.5 1 d G . P C -1
C48 C 0.5068(4) 0.9863(5) 0.7509(5) 0.158(3) Uani 0.5 1 d G . P C -1
H48 H 0.5277 1.0234 0.7729 0.189 Uiso 0.5 1 calc R . P C -1
C49 C 0.4829(5) 0.9843(6) 0.6891(5) 0.158(3) Uani 0.5 1 d G . P C -1
H49 H 0.4878 1.0198 0.6696 0.189 Uiso 0.5 1 calc R . P C -1
C50 C 0.4519(4) 0.9303(8) 0.6561(4) 0.158(3) Uani 0.5 1 d G . P C -1
H50 H 0.4357 0.9288 0.6141 0.189 Uiso 0.5 1 calc R . P C -1
C51 C 0.4450(3) 0.8785(7) 0.6853(5) 0.158(3) Uani 0.5 1 d G . P C -1
H51 H 0.4240 0.8416 0.6631 0.189 Uiso 0.5 1 calc R . P C -1
C52 C 0.4690(4) 0.8808(5) 0.7470(6) 0.158(3) Uani 0.5 1 d G . P C -1
H52 H 0.4640 0.8453 0.7665 0.189 Uiso 0.5 1 calc R . P C -1
C60 C 0.0850(2) 0.4572(5) 0.0029(4) 0.075(3) Uani 0.545(9) 1 d . . P D 1
H60A H 0.0964 0.4536 0.0445 0.112 Uiso 0.545(9) 1 calc GR . P D 1
H60B H 0.0669 0.4145 -0.0191 0.112 Uiso 0.545(9) 1 calc GR . P D 1
H60C H 0.0681 0.5023 -0.0146 0.112 Uiso 0.545(9) 1 calc GR . P D 1
C54 C 0.12101(18) 0.4591(3) -0.0005(3) 0.042(2) Uani 0.545(9) 1 d G . P D 1
C55 C 0.1338(3) 0.5254(4) -0.0101(4) 0.054(3) Uani 0.545(9) 1 d G . P D 1
H55 H 0.1200 0.5698 -0.0135 0.065 Uiso 0.545(9) 1 calc R . P D 1
C56 C 0.1666(3) 0.5271(6) -0.0147(5) 0.063(4) Uani 0.545(9) 1 d G . P D 1
H56 H 0.1748 0.5725 -0.0212 0.076 Uiso 0.545(9) 1 calc R . P D 1
C57 C 0.1872(3) 0.4623(7) -0.0097(6) 0.072(5) Uani 0.545(9) 1 d G . P D 1
H57 H 0.2095 0.4634 -0.0128 0.086 Uiso 0.545(9) 1 calc R . P D 1
C58 C 0.1749(4) 0.3960(6) 0.0000(8) 0.119(10) Uani 0.545(9) 1 d G . P D 1
H58 H 0.1888 0.3517 0.0035 0.143 Uiso 0.545(9) 1 calc R . P D 1
C59 C 0.1421(3) 0.3946(4) 0.0046(6) 0.072(6) Uani 0.545(9) 1 d G . P D 1
H59 H 0.1340 0.3491 0.0112 0.086 Uiso 0.545(9) 1 calc R . P D 1
C40 C 0.3333(3) 0.1946(5) 0.1252(3) 0.130(3) Uani 1 1 d . . . . .
H40 H 0.3359 0.1492 0.1113 0.156 Uiso 1 1 calc R . . . .
C41 C 0.3550(2) 0.2021(3) 0.1865(3) 0.102(2) Uani 1 1 d . . . . .
H41 H 0.3727 0.1646 0.2142 0.123 Uiso 1 1 calc R . . . .
C42 C 0.34881(17) 0.2666(3) 0.2027(3) 0.0769(15) Uani 1 1 d . . . . .
H42 H 0.3619 0.2727 0.2437 0.092 Uiso 1 1 calc R . . . .
C43 C 0.32562(17) 0.3242(3) 0.1664(3) 0.089(2) Uani 1 1 d . . . . .
C44 C 0.3038(2) 0.3142(5) 0.1034(3) 0.104(2) Uani 1 1 d . . . . .
H44 H 0.2866 0.3523 0.0761 0.125 Uiso 1 1 calc R . . . .
C45 C 0.3084(2) 0.2486(5) 0.0835(3) 0.113(3) Uani 1 1 d . . . . .
H45 H 0.2948 0.2409 0.0426 0.135 Uiso 1 1 calc R . . . .
C46 C 0.3191(3) 0.3930(4) 0.1807(4) 0.133(3) Uani 1 1 d . . . . .
H46A H 0.3242 0.3903 0.2188 0.200 Uiso 1 1 calc GR . . . .
H46B H 0.2898 0.4088 0.1496 0.200 Uiso 1 1 calc GR . . . .
H46C H 0.3388 0.4286 0.1837 0.200 Uiso 1 1 calc GR . . . .
C61 C 0.1524(4) 0.5192(7) -0.0148(5) 0.045(3) Uani 0.455(9) 1 d . . P D 2
C62 C 0.1768(5) 0.4624(9) -0.0069(7) 0.062(4) Uani 0.455(9) 1 d . . P D 2
H62 H 0.1981 0.4715 -0.0112 0.074 Uiso 0.455(9) 1 calc R . P D 2
C63 C 0.1732(3) 0.3947(6) 0.0063(6) 0.047(4) Uani 0.455(9) 1 d . . P D 2
H63 H 0.1912 0.3561 0.0113 0.057 Uiso 0.455(9) 1 calc R . P D 2
C64 C 0.1423(4) 0.3832(11) 0.0125(9) 0.071(6) Uani 0.455(9) 1 d . . P D 2
H64 H 0.1393 0.3347 0.0217 0.086 Uiso 0.455(9) 1 calc R . P D 2
C65 C 0.1162(6) 0.4338(8) 0.0067(8) 0.075(5) Uani 0.455(9) 1 d . . P D 2
H65 H 0.0952 0.4231 0.0115 0.090 Uiso 0.455(9) 1 calc R . P D 2
C66 C 0.1218(4) 0.5049(9) -0.0072(6) 0.058(4) Uani 0.455(9) 1 d . . P D 2
H66 H 0.1044 0.5439 -0.0114 0.070 Uiso 0.455(9) 1 calc R . P D 2
C67 C 0.1568(3) 0.5937(5) -0.0324(4) 0.055(3) Uani 0.455(9) 1 d . . P D 2
H67A H 0.1829 0.5956 -0.0285 0.083 Uiso 0.455(9) 1 calc GR . P D 2
H67B H 0.1581 0.6308 -0.0065 0.083 Uiso 0.455(9) 1 calc GR . P D 2
H67C H 0.1323 0.6035 -0.0738 0.083 Uiso 0.455(9) 1 calc GR . 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
Ce1 Si2 3.4442(9) . ?
Ce1 N1 2.557(2) . ?
Ce1 N3 2.680(2) . ?
Ce1 N7 2.624(2) . ?
Ce1 N10 2.351(2) . ?
Ce1 N1' 2.566(2) . ?
Ce1 N3' 2.627(2) . ?
Ce1 N7' 2.703(2) . ?
Si1 N10 1.704(2) . ?
Si1 C29 1.881(3) . ?
Si1 C30 1.877(3) . ?
Si1 C31 1.873(3) . ?
Si2 N10 1.703(3) . ?
Si2 C32 1.890(3) . ?
Si2 C33 1.878(3) . ?
Si2 C34 1.880(3) . ?
N1 C1 1.394(4) . ?
N1 C15 1.392(4) . ?
N2 N5 1.325(4) . ?
N2 C11 1.332(4) . ?
N3 N4 1.323(4) . ?
N3 C11 1.345(4) . ?
N4 N5 1.313(4) . ?
N5 C12 1.487(5) . ?
N6 N9 1.329(3) . ?
N6 C25 1.339(4) . ?
N7 N8 1.332(3) . ?
N7 C25 1.354(4) . ?
N8 N9 1.308(3) . ?
N9 C26 1.475(4) . ?
C1 C2 1.404(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.412(4) . ?
C2 C11 1.461(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C4 C5 1.390(5) . ?
C4 C7 1.540(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C6 C20 1.439(5) . ?
C7 C8 1.457(6) . ?
C7 C9 1.652(8) . ?
C7 C10 1.573(7) . ?
C7 C35 1.545(10) . ?
C7 C36 1.368(9) . ?
C7 C37 1.597(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12 1.0000 . ?
C12 H12A 1.0000 . ?
C12 C13 1.542(11) . ?
C12 C14 1.344(11) . ?
C12 C38 1.593(13) . ?
C12 C39 1.589(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.405(4) . ?
C15 C20 1.429(4) . ?
C16 C17 1.398(4) . ?
C16 C25 1.457(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(4) . ?
C18 C19 1.399(5) . ?
C18 C21 1.533(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C21 C22 1.540(5) . ?
C21 C23 1.529(5) . ?
C21 C24 1.528(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.515(5) . ?
C26 C28 1.517(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N1' C1' 1.392(3) . ?
N1' C15' 1.392(3) . ?
N2' N5' 1.333(3) . ?
N2' C11' 1.338(3) . ?
N3' N4' 1.327(3) . ?
N3' C11' 1.358(3) . ?
N4' N5' 1.311(3) . ?
N5' C12' 1.485(3) . ?
N6' N9' 1.330(3) . ?
N6' C25' 1.338(3) . ?
N7' N8' 1.330(3) . ?
N7' C25' 1.356(3) . ?
N8' N9' 1.312(3) . ?
N9' C26' 1.484(3) . ?
C1' C2' 1.406(4) . ?
C1' C6' 1.427(4) . ?
C2' C3' 1.404(4) . ?
C2' C11' 1.458(4) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.396(4) . ?
C4' C5' 1.394(4) . ?
C4' C7' 1.539(4) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.390(4) . ?
C6' C16' 1.436(4) . ?
C7' C8' 1.531(4) . ?
C7' C9' 1.533(5) . ?
C7' C10' 1.529(5) . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C12' H12' 1.0000 . ?
C12' C13' 1.518(4) . ?
C12' C14' 1.513(4) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' C16' 1.423(3) . ?
C15' C20' 1.411(4) . ?
C16' C17' 1.389(4) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.397(4) . ?
C18' C19' 1.392(4) . ?
C18' C21' 1.528(4) . ?
C19' H19' 0.9500 . ?
C19' C20' 1.398(4) . ?
C20' C25' 1.454(4) . ?
C21' C22' 1.537(4) . ?
C21' C23' 1.536(5) . ?
C21' C24' 1.534(4) . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C26' H26' 1.0000 . ?
C26' C27' 1.512(4) . ?
C26' C28' 1.519(4) . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C47 1.5072 . ?
C47 C48 1.4021 . ?
C47 C52 1.4021 . ?
C48 H48 0.9500 . ?
C48 C49 1.3961 . ?
C49 H49 0.9500 . ?
C49 C50 1.3963 . ?
C50 H50 0.9500 . ?
C50 C51 1.3964 . ?
C51 H51 0.9500 . ?
C51 C52 1.3968 . ?
C52 H52 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C54 1.5064 . ?
C54 C55 1.4026 . ?
C54 C59 1.4022 . ?
C55 H55 0.9500 . ?
C55 C56 1.3961 . ?
C56 H56 0.9500 . ?
C56 C57 1.3958 . ?
C57 H57 0.9500 . ?
C57 C58 1.3960 . ?
C58 H58 0.9500 . ?
C58 C59 1.3966 . ?
C59 H59 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.401(9) . ?
C40 C45 1.384(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.341(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.359(8) . ?
C43 C44 1.447(9) . ?
C43 C46 1.393(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(10) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C61 C62 1.341(18) . ?
C61 C66 1.397(16) . ?
C61 C67 1.493(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.322(18) . ?
C63 H63 0.9500 . ?
C63 C64 1.37(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.33(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.411(17) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 Si2 153.69(5) . . ?
N1 Ce1 N3 69.30(8) . . ?
N1 Ce1 N7 69.72(7) . . ?
N1 Ce1 N1' 80.41(7) . . ?
N1 Ce1 N3' 84.79(7) . . ?
N1 Ce1 N7' 130.26(7) . . ?
N3 Ce1 Si2 84.76(6) . . ?
N3 Ce1 N7' 157.02(7) . . ?
N7 Ce1 Si2 121.57(5) . . ?
N7 Ce1 N3 116.82(8) . . ?
N7 Ce1 N3' 146.61(7) . . ?
N7 Ce1 N7' 68.77(7) . . ?
N10 Ce1 Si2 26.54(6) . . ?
N10 Ce1 N1 136.00(8) . . ?
N10 Ce1 N3 78.56(8) . . ?
N10 Ce1 N7 101.10(8) . . ?
N10 Ce1 N1' 143.01(8) . . ?
N10 Ce1 N3' 112.27(8) . . ?
N10 Ce1 N7' 78.47(8) . . ?
N1' Ce1 Si2 122.33(5) . . ?
N1' Ce1 N3 131.74(7) . . ?
N1' Ce1 N7 84.26(7) . . ?
N1' Ce1 N3' 70.11(7) . . ?
N1' Ce1 N7' 69.41(7) . . ?
N3' Ce1 Si2 90.78(5) . . ?
N3' Ce1 N3 70.51(7) . . ?
N3' Ce1 N7' 118.23(7) . . ?
N7' Ce1 Si2 74.29(5) . . ?
N10 Si1 C29 110.56(14) . . ?
N10 Si1 C30 112.08(14) . . ?
N10 Si1 C31 114.38(14) . . ?
C30 Si1 C29 107.52(16) . . ?
C31 Si1 C29 105.48(17) . . ?
C31 Si1 C30 106.37(17) . . ?
N10 Si2 Ce1 38.08(8) . . ?
N10 Si2 C32 109.72(13) . . ?
N10 Si2 C33 114.49(14) . . ?
N10 Si2 C34 112.26(15) . . ?
C32 Si2 Ce1 73.01(10) . . ?
C33 Si2 Ce1 137.85(11) . . ?
C33 Si2 C32 107.98(15) . . ?
C33 Si2 C34 107.14(16) . . ?
C34 Si2 Ce1 113.33(12) . . ?
C34 Si2 C32 104.71(15) . . ?
C1 N1 Ce1 121.06(18) . . ?
C15 N1 Ce1 122.42(17) . . ?
C15 N1 C1 104.1(2) . . ?
N5 N2 C11 101.6(3) . . ?
N4 N3 Ce1 124.66(19) . . ?
N4 N3 C11 106.9(2) . . ?
C11 N3 Ce1 126.42(19) . . ?
N5 N4 N3 105.3(3) . . ?
N2 N5 C12 123.2(3) . . ?
N4 N5 N2 114.6(3) . . ?
N4 N5 C12 122.1(3) . . ?
N9 N6 C25 101.9(2) . . ?
N8 N7 Ce1 122.49(17) . . ?
N8 N7 C25 107.0(2) . . ?
C25 N7 Ce1 129.88(18) . . ?
N9 N8 N7 105.3(2) . . ?
N6 N9 C26 122.8(2) . . ?
N8 N9 N6 114.9(2) . . ?
N8 N9 C26 122.3(2) . . ?
Si1 N10 Ce1 120.04(13) . . ?
Si2 N10 Ce1 115.37(12) . . ?
Si2 N10 Si1 124.59(14) . . ?
N1 C1 C2 129.5(3) . . ?
N1 C1 C6 112.4(3) . . ?
C2 C1 C6 118.0(3) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 C11 123.0(3) . . ?
C3 C2 C11 118.0(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(3) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C7 121.0(4) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C7 120.8(3) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C20 105.7(3) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 C20 132.7(3) . . ?
C4 C7 C9 113.2(3) . . ?
C4 C7 C10 111.4(3) . . ?
C4 C7 C35 105.4(4) . . ?
C4 C7 C37 107.5(4) . . ?
C8 C7 C4 112.9(4) . . ?
C8 C7 C9 105.9(4) . . ?
C8 C7 C10 112.7(4) . . ?
C10 C7 C9 100.0(4) . . ?
C35 C7 C37 101.3(6) . . ?
C36 C7 C4 106.5(5) . . ?
C36 C7 C35 121.8(8) . . ?
C36 C7 C37 113.4(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 N3 111.7(3) . . ?
N2 C11 C2 123.1(3) . . ?
N3 C11 C2 125.2(3) . . ?
N5 C12 H12 103.9 . . ?
N5 C12 H12A 112.1 . . ?
N5 C12 C13 109.2(5) . . ?
N5 C12 C38 110.6(4) . . ?
N5 C12 C39 107.4(5) . . ?
C13 C12 H12 103.9 . . ?
C14 C12 N5 112.7(5) . . ?
C14 C12 H12 103.9 . . ?
C14 C12 C13 121.2(6) . . ?
C38 C12 H12A 112.1 . . ?
C39 C12 H12A 112.1 . . ?
C39 C12 C38 102.0(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 129.4(3) . . ?
N1 C15 C20 112.7(3) . . ?
C16 C15 C20 117.8(3) . . ?
C15 C16 C25 122.4(3) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 C25 118.2(3) . . ?
C16 C17 H17 118.5 . . ?
C16 C17 C18 122.9(3) . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C21 121.6(3) . . ?
C19 C18 C17 117.6(3) . . ?
C19 C18 C21 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C6 105.1(3) . . ?
C19 C20 C6 133.4(3) . . ?
C19 C20 C15 121.5(3) . . ?
C18 C21 C22 109.2(3) . . ?
C23 C21 C18 110.0(3) . . ?
C23 C21 C22 109.9(3) . . ?
C24 C21 C18 112.3(3) . . ?
C24 C21 C22 107.7(3) . . ?
C24 C21 C23 107.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 N7 111.0(2) . . ?
N6 C25 C16 123.9(3) . . ?
N7 C25 C16 125.2(3) . . ?
N9 C26 H26 108.4 . . ?
N9 C26 C27 108.7(3) . . ?
N9 C26 C28 108.7(3) . . ?
C27 C26 H26 108.4 . . ?
C27 C26 C28 114.1(3) . . ?
C28 C26 H26 108.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C7 C35 H35A 109.5 . . ?
C7 C35 H35B 109.5 . . ?
C7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C7 C36 H36A 109.5 . . ?
C7 C36 H36B 109.5 . . ?
C7 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C37 H37A 109.5 . . ?
C7 C37 H37B 109.5 . . ?
C7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C38 H38A 109.5 . . ?
C12 C38 H38B 109.5 . . ?
C12 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C39 H39A 109.5 . . ?
C12 C39 H39B 109.5 . . ?
C12 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1' N1' Ce1 121.78(16) . . ?
C15' N1' Ce1 120.68(16) . . ?
C15' N1' C1' 104.6(2) . . ?
N5' N2' C11' 102.1(2) . . ?
N4' N3' Ce1 121.84(16) . . ?
N4' N3' C11' 107.2(2) . . ?
C11' N3' Ce1 130.05(17) . . ?
N5' N4' N3' 105.4(2) . . ?
N2' N5' C12' 121.7(2) . . ?
N4' N5' N2' 114.6(2) . . ?
N4' N5' C12' 123.7(2) . . ?
N9' N6' C25' 101.8(2) . . ?
N8' N7' Ce1 123.38(16) . . ?
N8' N7' C25' 106.7(2) . . ?
C25' N7' Ce1 123.34(17) . . ?
N9' N8' N7' 105.5(2) . . ?
N6' N9' C26' 122.6(2) . . ?
N8' N9' N6' 114.6(2) . . ?
N8' N9' C26' 122.8(2) . . ?
N1' C1' C2' 130.2(2) . . ?
N1' C1' C6' 111.9(2) . . ?
C2' C1' C6' 117.8(2) . . ?
C1' C2' C11' 122.4(2) . . ?
C3' C2' C1' 119.0(2) . . ?
C3' C2' C11' 118.6(2) . . ?
C2' C3' H3' 118.4 . . ?
C4' C3' C2' 123.1(3) . . ?
C4' C3' H3' 118.4 . . ?
C3' C4' C7' 122.9(2) . . ?
C5' C4' C3' 117.7(2) . . ?
C5' C4' C7' 119.3(2) . . ?
C4' C5' H5' 119.7 . . ?
C6' C5' C4' 120.7(2) . . ?
C6' C5' H5' 119.7 . . ?
C1' C6' C16' 105.8(2) . . ?
C5' C6' C1' 121.6(2) . . ?
C5' C6' C16' 132.6(2) . . ?
C8' C7' C4' 112.5(2) . . ?
C8' C7' C9' 108.7(3) . . ?
C9' C7' C4' 108.7(3) . . ?
C10' C7' C4' 109.9(3) . . ?
C10' C7' C8' 107.8(3) . . ?
C10' C7' C9' 109.2(3) . . ?
C7' C8' H8'A 109.5 . . ?
C7' C8' H8'B 109.5 . . ?
C7' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7' C9' H9'A 109.5 . . ?
C7' C9' H9'B 109.5 . . ?
C7' C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C7' C10' H10D 109.5 . . ?
C7' C10' H10E 109.5 . . ?
C7' C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
N2' C11' N3' 110.8(2) . . ?
N2' C11' C2' 124.3(2) . . ?
N3' C11' C2' 125.0(2) . . ?
N5' C12' H12' 108.4 . . ?
N5' C12' C13' 108.1(2) . . ?
N5' C12' C14' 110.4(2) . . ?
C13' C12' H12' 108.4 . . ?
C14' C12' H12' 108.4 . . ?
C14' C12' C13' 113.1(3) . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12' C14' H14D 109.5 . . ?
C12' C14' H14E 109.5 . . ?
C12' C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
N1' C15' C16' 112.3(2) . . ?
N1' C15' C20' 130.0(2) . . ?
C20' C15' C16' 117.7(2) . . ?
C15' C16' C6' 105.4(2) . . ?
C17' C16' C6' 132.5(2) . . ?
C17' C16' C15' 122.1(2) . . ?
C16' C17' H17' 119.9 . . ?
C16' C17' C18' 120.2(2) . . ?
C18' C17' H17' 119.9 . . ?
C17' C18' C21' 123.7(2) . . ?
C19' C18' C17' 117.5(2) . . ?
C19' C18' C21' 118.8(2) . . ?
C18' C19' H19' 118.0 . . ?
C18' C19' C20' 124.0(2) . . ?
C20' C19' H19' 118.0 . . ?
C15' C20' C25' 124.0(2) . . ?
C19' C20' C15' 118.4(2) . . ?
C19' C20' C25' 117.6(2) . . ?
C18' C21' C22' 109.5(2) . . ?
C18' C21' C23' 109.1(3) . . ?
C18' C21' C24' 112.5(2) . . ?
C23' C21' C22' 108.6(3) . . ?
C24' C21' C22' 108.9(3) . . ?
C24' C21' C23' 108.2(3) . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21' C23' H23D 109.5 . . ?
C21' C23' H23E 109.5 . . ?
C21' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C21' C24' H24D 109.5 . . ?
C21' C24' H24E 109.5 . . ?
C21' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
N6' C25' N7' 111.3(2) . . ?
N6' C25' C20' 123.3(2) . . ?
N7' C25' C20' 125.4(2) . . ?
N9' C26' H26' 108.5 . . ?
N9' C26' C27' 109.8(2) . . ?
N9' C26' C28' 108.7(2) . . ?
C27' C26' H26' 108.5 . . ?
C27' C26' C28' 112.9(3) . . ?
C28' C26' H26' 108.5 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26' C28' H28D 109.5 . . ?
C26' C28' H28E 109.5 . . ?
C26' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
C48 C47 C53 120.9 . . ?
C52 C47 C53 120.9 . . ?
C52 C47 C48 118.1 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.1 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.1 . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.1 . . ?
C51 C52 H52 119.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
C55 C54 C60 120.9 . . ?
C59 C54 C60 121.0 . . ?
C59 C54 C55 118.1 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.1 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.1 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.5 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.1 . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 119.4 . . ?
C58 C59 C54 121.1 . . ?
C58 C59 H59 119.4 . . ?
C41 C40 H40 117.7 . . ?
C45 C40 H40 117.7 . . ?
C45 C40 C41 124.6(9) . . ?
C40 C41 H41 122.8 . . ?
C42 C41 C40 114.4(7) . . ?
C42 C41 H41 122.8 . . ?
C41 C42 H42 116.7 . . ?
C41 C42 C43 126.5(7) . . ?
C43 C42 H42 116.7 . . ?
C42 C43 C44 117.2(6) . . ?
C42 C43 C46 129.2(8) . . ?
C46 C43 C44 113.6(7) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.3(7) . . ?
C45 C44 H44 120.3 . . ?
C40 C45 H45 121.1 . . ?
C44 C45 C40 117.8(7) . . ?
C44 C45 H45 121.1 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C62 C61 C66 116.5(12) . . ?
C62 C61 C67 122.1(13) . . ?
C66 C61 C67 121.3(12) . . ?
C61 C62 H62 117.6 . . ?
C63 C62 C61 124.9(15) . . ?
C63 C62 H62 117.6 . . ?
C62 C63 H63 121.8 . . ?
C62 C63 C64 116.4(13) . . ?
C64 C63 H63 121.8 . . ?
C63 C64 H64 117.1 . . ?
C65 C64 C63 126(2) . . ?
C65 C64 H64 117.1 . . ?
C64 C65 H65 122.5 . . ?
C64 C65 C66 114.9(18) . . ?
C66 C65 H65 122.5 . . ?
C61 C66 C65 121.6(14) . . ?
C61 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
