# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1574045'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H98 Gd2 N4 O6 Si2'
_chemical_formula_sum            'C66 H98 Gd2 N4 O6 Si2'
_chemical_formula_weight         1414.16
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.9048(10)
_cell_length_b                   17.2036(15)
_cell_length_c                   17.5111(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.0820(10)
_cell_angle_gamma                90
_cell_volume                     3559.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39748
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5887
_reflns_number_total             8153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8153
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.063
_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)+(0.0440P)²+5.2397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1173
_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
 C23-C24 \\sim C24-C25 \\sim C25-C23 \\sim C23'-C24' \\sim C24'-C25' \\sim
C25'-C23'
 with sigma of 0.02
 Si1-C23 \\sim Si1-C24 \\sim Si1-C25 \\sim Si1-C23' \\sim Si1-C24' \\sim
Si1-C25'
 with sigma of 0.02
3. Rigid bond restraints
 O2, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O3, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si1, C22, C23, C24, C25, C23', C24', C25'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O2 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O3 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Si1 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C23' \\sim C24' \\sim C25':
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(C23')=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24')=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25')=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C23'(H23D,H23E,H23F), C24'(H24D,H24E,H24F), C25'(H25D,H25E,H25F)
;
_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
C1 C 0.1984(4) 0.1240(2) 0.0867(3) 0.0439(10) Uani 1 1 d . . . . .
C2 C 0.2800(4) 0.1777(3) 0.1120(3) 0.0530(11) Uani 1 1 d . . . . .
H2 H 0.283522 0.228981 0.095503 0.064 Uiso 1 1 calc R . . . .
C3 C 0.3569(4) 0.1405(3) 0.1674(3) 0.0501(11) Uani 1 1 d . . . . .
C4 C 0.4555(4) 0.1630(4) 0.2153(3) 0.0607(13) Uani 1 1 d . . . . .
H4 H 0.484855 0.212714 0.211561 0.073 Uiso 1 1 calc R . . . .
C5 C 0.5073(5) 0.1113(4) 0.2669(3) 0.0764(17) Uani 1 1 d . . . . .
H5 H 0.571291 0.126543 0.299395 0.092 Uiso 1 1 calc R . . . .
C6 C 0.4662(6) 0.0363(5) 0.2719(4) 0.092(2) Uani 1 1 d . . . . .
H6 H 0.503766 0.002005 0.307380 0.110 Uiso 1 1 calc R . . . .
C7 C 0.3717(5) 0.0116(4) 0.2259(4) 0.0790(18) Uani 1 1 d . . . . .
H7 H 0.345034 -0.038879 0.229864 0.095 Uiso 1 1 calc R . . . .
C8 C 0.3160(4) 0.0636(3) 0.1726(3) 0.0526(11) Uani 1 1 d . . . . .
C9 C 0.0984(3) 0.1281(2) 0.0286(3) 0.0430(10) Uani 1 1 d . . . . .
C10 C 0.1144(4) 0.2558(3) -0.0209(3) 0.0492(11) Uani 1 1 d . . . . .
C11 C 0.2060(4) 0.2664(3) -0.0611(3) 0.0556(12) Uani 1 1 d . . . . .
C12 C 0.2511(5) 0.3413(3) -0.0654(4) 0.0711(16) Uani 1 1 d . . . . .
H12 H 0.312104 0.349252 -0.092931 0.085 Uiso 1 1 calc R . . . .
C13 C 0.2066(6) 0.4032(3) -0.0295(4) 0.0830(19) Uani 1 1 d . . . . .
H13 H 0.239286 0.452125 -0.031449 0.100 Uiso 1 1 calc R . . . .
C14 C 0.1149(6) 0.3930(3) 0.0087(4) 0.0825(19) Uani 1 1 d . . . . .
H14 H 0.084379 0.435388 0.031883 0.099 Uiso 1 1 calc R . . . .
C15 C 0.0660(5) 0.3194(3) 0.0137(4) 0.0648(14) Uani 1 1 d . . . . .
C16 C 0.2587(4) 0.2015(3) -0.1032(4) 0.0664(15) Uani 1 1 d . . . . .
H16 H 0.216115 0.153963 -0.095799 0.080 Uiso 1 1 calc R . . . .
C17 C 0.3818(5) 0.1865(4) -0.0709(5) 0.094(2) Uani 1 1 d . . . . .
H17A H 0.426060 0.232129 -0.077394 0.141 Uiso 1 1 calc GR . . . .
H17B H 0.410673 0.143720 -0.097731 0.141 Uiso 1 1 calc GR . . . .
H17C H 0.386019 0.174247 -0.017101 0.141 Uiso 1 1 calc GR . . . .
C18 C 0.2499(7) 0.2164(4) -0.1898(4) 0.096(2) Uani 1 1 d . . . . .
H18A H 0.291312 0.262643 -0.199100 0.144 Uiso 1 1 calc GR . . . .
H18B H 0.171893 0.222928 -0.210185 0.144 Uiso 1 1 calc GR . . . .
H18C H 0.281095 0.172998 -0.214473 0.144 Uiso 1 1 calc GR . . . .
C19 C -0.0342(6) 0.3088(4) 0.0563(5) 0.088(2) Uani 1 1 d . . . . .
H19 H -0.074323 0.262409 0.035031 0.105 Uiso 1 1 calc R . . . .
C20 C -0.1194(7) 0.3763(5) 0.0473(6) 0.122(3) Uani 1 1 d . . . . .
H20A H -0.088222 0.420202 0.076444 0.183 Uiso 1 1 calc GR . . . .
H20B H -0.188425 0.360503 0.065905 0.183 Uiso 1 1 calc GR . . . .
H20C H -0.134640 0.390315 -0.006008 0.183 Uiso 1 1 calc GR . . . .
C21 C 0.0004(8) 0.2935(5) 0.1395(6) 0.127(3) Uani 1 1 d . . . . .
H21A H 0.041517 0.245392 0.145360 0.190 Uiso 1 1 calc GR . . . .
H21B H -0.065770 0.289993 0.165616 0.190 Uiso 1 1 calc GR . . . .
H21C H 0.047694 0.335070 0.161208 0.190 Uiso 1 1 calc GR . . . .
C22 C -0.0215(7) -0.0624(5) 0.1864(4) 0.0975(8) Uani 1 1 d . U . . .
H22A H -0.093239 -0.040027 0.164744 0.117 Uiso 1 1 calc R . . . .
H22B H -0.035722 -0.117646 0.190666 0.117 Uiso 1 1 calc R . . . .
C23 C -0.0952(13) -0.0698(9) 0.3540(8) 0.1012(10) Uani 0.490(9) 1 d D U P A 1
H23A H -0.169761 -0.079104 0.327876 0.152 Uiso 0.490(9) 1 calc GR . P A 1
H23B H -0.099629 -0.033568 0.395192 0.152 Uiso 0.490(9) 1 calc GR . P A 1
H23C H -0.063437 -0.117841 0.374481 0.152 Uiso 0.490(9) 1 calc GR . P A 1
C24 C -0.0328(14) 0.0799(6) 0.2815(9) 0.1014(10) Uani 0.490(9) 1 d D U P A 1
H24A H 0.005038 0.103143 0.241816 0.152 Uiso 0.490(9) 1 calc GR . P A 1
H24B H -0.005164 0.102706 0.330220 0.152 Uiso 0.490(9) 1 calc GR . P A 1
H24C H -0.112767 0.088738 0.270641 0.152 Uiso 0.490(9) 1 calc GR . P A 1
C25 C 0.1450(9) -0.0342(10) 0.3362(8) 0.1021(10) Uani 0.490(9) 1 d D U P A 1
H25A H 0.173941 -0.085912 0.332155 0.153 Uiso 0.490(9) 1 calc GR . P A 1
H25B H 0.144477 -0.021223 0.389523 0.153 Uiso 0.490(9) 1 calc GR . P A 1
H25C H 0.192338 0.001884 0.313182 0.153 Uiso 0.490(9) 1 calc GR . P A 1
C23' C -0.1384(10) -0.0354(9) 0.3322(9) 0.1009(10) Uani 0.510(9) 1 d D U P A 2
H23D H -0.197798 -0.007419 0.301942 0.151 Uiso 0.510(9) 1 calc GR . P A 2
H23E H -0.125516 -0.013227 0.382860 0.151 Uiso 0.510(9) 1 calc GR . P A 2
H23F H -0.159926 -0.088940 0.335898 0.151 Uiso 0.510(9) 1 calc GR . P A 2
C24' C 0.0370(14) 0.0731(6) 0.2897(9) 0.1018(10) Uani 0.510(9) 1 d D U P A 2
H24D H 0.117058 0.077446 0.288022 0.153 Uiso 0.510(9) 1 calc GR . P A 2
H24E H 0.018206 0.095293 0.336829 0.153 Uiso 0.510(9) 1 calc GR . P A 2
H24F H -0.002723 0.100501 0.246819 0.153 Uiso 0.510(9) 1 calc GR . P A 2
C25' C 0.1058(11) -0.0889(9) 0.3389(8) 0.1024(10) Uani 0.510(9) 1 d D U P A 2
H25D H 0.074728 -0.138715 0.349255 0.154 Uiso 0.510(9) 1 calc GR . P A 2
H25E H 0.132541 -0.063672 0.386628 0.154 Uiso 0.510(9) 1 calc GR . P A 2
H25F H 0.167677 -0.095654 0.309164 0.154 Uiso 0.510(9) 1 calc GR . P A 2
C26 C 0.3227(6) -0.0202(4) -0.0297(4) 0.0865(17) Uani 1 1 d . U . . .
H26A H 0.298479 0.033084 -0.039263 0.104 Uiso 1 1 calc R . . . .
H26B H 0.379336 -0.021228 0.015159 0.104 Uiso 1 1 calc R . . . .
C27 C 0.3681(8) -0.0512(5) -0.0951(6) 0.126(3) Uani 1 1 d . U . . .
H27A H 0.367909 -0.011453 -0.134340 0.151 Uiso 1 1 calc R . . . .
H27B H 0.445767 -0.067534 -0.080302 0.151 Uiso 1 1 calc R . . . .
C28 C 0.3028(8) -0.1152(6) -0.1246(6) 0.136(3) Uani 1 1 d . U . . .
H28A H 0.348057 -0.162206 -0.120599 0.163 Uiso 1 1 calc R . . . .
H28B H 0.274672 -0.106676 -0.178373 0.163 Uiso 1 1 calc R . . . .
C29 C 0.2080(6) -0.1223(5) -0.0787(5) 0.099(2) Uani 1 1 d . U . . .
H29A H 0.137057 -0.110760 -0.110067 0.118 Uiso 1 1 calc R . . . .
H29B H 0.204257 -0.174750 -0.058837 0.118 Uiso 1 1 calc R . . . .
C30 C 0.3299(6) -0.1792(4) 0.1197(6) 0.112(2) Uani 1 1 d . U . . .
H30A H 0.347137 -0.162732 0.069494 0.134 Uiso 1 1 calc R . . . .
H30B H 0.382008 -0.153798 0.158900 0.134 Uiso 1 1 calc R . . . .
C31 C 0.3382(8) -0.2598(6) 0.1269(7) 0.145(3) Uani 1 1 d . U . . .
H31A H 0.410001 -0.273284 0.156385 0.174 Uiso 1 1 calc R . . . .
H31B H 0.335974 -0.283063 0.076325 0.174 Uiso 1 1 calc R . . . .
C32 C 0.2466(7) -0.2902(5) 0.1650(6) 0.127(2) Uani 1 1 d . U . . .
H32A H 0.274093 -0.307455 0.216644 0.152 Uiso 1 1 calc R . . . .
H32B H 0.210519 -0.333704 0.136413 0.152 Uiso 1 1 calc R . . . .
C33 C 0.1681(6) -0.2262(4) 0.1671(5) 0.098(2) Uani 1 1 d . U . . .
H33A H 0.159203 -0.213160 0.219862 0.118 Uiso 1 1 calc R . . . .
H33B H 0.094576 -0.240136 0.140385 0.118 Uiso 1 1 calc R . . . .
Gd1 Gd 0.09427(2) -0.05388(2) 0.08265(2) 0.04375(9) Uani 1 1 d . . . . .
N1 N 0.2184(3) 0.0528(2) 0.1235(2) 0.0496(9) Uani 1 1 d . . . . .
N2 N 0.0601(3) 0.1822(2) -0.0179(2) 0.0454(9) Uani 1 1 d . . . . .
O1 O 0.0385(2) 0.06207(16) 0.02485(19) 0.0476(7) Uani 1 1 d . . . . .
O2 O 0.2275(3) -0.0684(2) -0.0172(2) 0.0659(9) Uani 1 1 d . U . . .
O3 O 0.2148(3) -0.1606(2) 0.1294(3) 0.0815(12) Uani 1 1 d . U . . .
Si1 Si -0.0038(2) -0.02889(16) 0.28488(12) 0.0995(6) Uani 1 1 d D 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
C1 C2 1.373(6) . ?
C1 C9 1.470(6) . ?
C1 N1 1.390(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.405(7) . ?
C3 C4 1.409(6) . ?
C3 C8 1.417(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(7) . ?
C8 N1 1.370(6) . ?
C9 N2 1.283(6) . ?
C9 O1 1.338(5) . ?
C10 C11 1.381(7) . ?
C10 C15 1.408(7) . ?
C10 N2 1.426(5) . ?
C11 C12 1.401(7) . ?
C11 C16 1.516(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.400(7) . ?
C15 C19 1.494(9) . ?
C16 H16 0.9800 . ?
C16 C17 1.526(8) . ?
C16 C18 1.528(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.537(9) . ?
C19 C21 1.487(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 Gd1 2.416(7) . ?
C22 Si1 1.807(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si1 1.862(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si1 1.903(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si1 1.888(11) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C23' Si1 1.895(10) . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C24' Si1 1.821(10) . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C25' Si1 1.833(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.429(10) . ?
C26 O2 1.442(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.409(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.469(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 O2 1.418(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.394(11) . ?
C30 O3 1.438(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.445(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.448(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 O3 1.452(7) . ?
Gd1 Gd1 3.9052(5) 3 ?
Gd1 N1 2.410(4) . ?
Gd1 O1 2.308(3) 3 ?
Gd1 O1 2.298(3) . ?
Gd1 O2 2.513(4) . ?
Gd1 O3 2.411(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 132.1(4) . . ?
C2 C1 N1 111.7(4) . . ?
N1 C1 C9 116.1(4) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.9(4) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C4 135.3(5) . . ?
C2 C3 C8 105.7(4) . . ?
C4 C3 C8 119.0(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(6) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(6) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C3 120.1(5) . . ?
N1 C8 C3 111.0(4) . . ?
N1 C8 C7 128.8(5) . . ?
N2 C9 C1 131.9(4) . . ?
N2 C9 O1 116.1(4) . . ?
O1 C9 C1 112.0(4) . . ?
C11 C10 C15 120.5(4) . . ?
C11 C10 N2 121.7(4) . . ?
C15 C10 N2 117.6(4) . . ?
C10 C11 C12 118.7(5) . . ?
C10 C11 C16 123.5(4) . . ?
C12 C11 C16 117.8(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C19 120.9(5) . . ?
C14 C15 C10 118.7(5) . . ?
C14 C15 C19 120.4(5) . . ?
C11 C16 H16 107.3 . . ?
C11 C16 C17 112.4(5) . . ?
C11 C16 C18 112.2(5) . . ?
C17 C16 H16 107.3 . . ?
C17 C16 C18 110.0(5) . . ?
C18 C16 H16 107.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 106.9 . . ?
C15 C19 C20 114.4(6) . . ?
C20 C19 H19 106.9 . . ?
C21 C19 C15 111.7(7) . . ?
C21 C19 H19 106.9 . . ?
C21 C19 C20 109.5(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 105.4 . . ?
Gd1 C22 H22A 103.8 . . ?
Gd1 C22 H22B 103.8 . . ?
Si1 C22 H22A 103.8 . . ?
Si1 C22 H22B 103.8 . . ?
Si1 C22 Gd1 133.5(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
Si1 C23' H23D 109.5 . . ?
Si1 C23' H23E 109.5 . . ?
Si1 C23' H23F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
Si1 C24' H24D 109.5 . . ?
Si1 C24' H24E 109.5 . . ?
Si1 C24' H24F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
Si1 C25' H25D 109.5 . . ?
Si1 C25' H25E 109.5 . . ?
Si1 C25' H25F 109.5 . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
C27 C26 O2 106.8(6) . . ?
O2 C26 H26A 110.4 . . ?
O2 C26 H26B 110.4 . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 C26 109.9(7) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
C27 C28 C29 106.9(7) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
C28 C29 H29A 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
O2 C29 C28 107.3(6) . . ?
O2 C29 H29A 110.3 . . ?
O2 C29 H29B 110.3 . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.6 . . ?
C31 C30 H30B 110.6 . . ?
C31 C30 O3 105.6(6) . . ?
O3 C30 H30A 110.6 . . ?
O3 C30 H30B 110.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.7(7) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C31 C32 C33 105.2(7) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C32 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
C32 C33 O3 107.2(5) . . ?
H33A C33 H33B 108.5 . . ?
O3 C33 H33A 110.3 . . ?
O3 C33 H33B 110.3 . . ?
C22 Gd1 Gd1 104.9(2) . 3 ?
C22 Gd1 O2 169.8(2) . . ?
N1 Gd1 C22 102.1(2) . . ?
N1 Gd1 Gd1 97.69(9) . 3 ?
N1 Gd1 O2 82.29(13) . . ?
N1 Gd1 O3 99.32(15) . . ?
O1 Gd1 C22 102.3(2) 3 . ?
O1 Gd1 C22 102.9(2) . . ?
O1 Gd1 Gd1 31.93(7) 3 3 ?
O1 Gd1 Gd1 32.09(7) . 3 ?
O1 Gd1 N1 66.59(12) . . ?
O1 Gd1 N1 128.45(11) 3 . ?
O1 Gd1 O1 64.03(12) . 3 ?
O1 Gd1 O2 81.61(12) 3 . ?
O1 Gd1 O2 87.32(12) . . ?
O1 Gd1 O3 123.32(14) 3 . ?
O1 Gd1 O3 159.81(12) . . ?
O2 Gd1 Gd1 83.47(9) . 3 ?
O3 Gd1 C22 94.0(2) . . ?
O3 Gd1 Gd1 151.26(12) . 3 ?
O3 Gd1 O2 76.10(13) . . ?
C1 N1 Gd1 118.0(3) . . ?
C8 N1 C1 104.8(4) . . ?
C8 N1 Gd1 137.0(3) . . ?
C9 N2 C10 122.8(4) . . ?
C9 O1 Gd1 113.5(3) . 3 ?
C9 O1 Gd1 126.3(3) . . ?
Gd1 O1 Gd1 115.97(12) . 3 ?
C26 O2 Gd1 128.6(4) . . ?
C29 O2 C26 108.6(5) . . ?
C29 O2 Gd1 122.4(3) . . ?
C30 O3 C33 107.7(4) . . ?
C30 O3 Gd1 131.8(4) . . ?
C33 O3 Gd1 120.1(3) . . ?
C22 Si1 C23 119.4(6) . . ?
C22 Si1 C24 106.5(6) . . ?
C22 Si1 C25 115.6(5) . . ?
C22 Si1 C23' 113.2(5) . . ?
C22 Si1 C24' 110.5(6) . . ?
C22 Si1 C25' 107.8(5) . . ?
C23 Si1 C24 105.9(6) . . ?
C23 Si1 C25 105.2(6) . . ?
C25 Si1 C24 102.6(6) . . ?
C24' Si1 C23' 105.8(6) . . ?
C24' Si1 C25' 110.5(6) . . ?
C25' Si1 C23' 109.1(6) . . ?

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

data_1ca
_database_code_depnum_ccdc_archive 'CCDC 1574048'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H106 N8 O6 Y2'
_chemical_formula_sum            'C92 H106 N8 O6 Y2'
_chemical_formula_weight         1597.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8363(18)
_cell_length_b                   14.411(2)
_cell_length_c                   17.416(4)
_cell_angle_alpha                108.535(2)
_cell_angle_beta                 95.671(2)
_cell_angle_gamma                110.241(2)
_cell_volume                     2568.8(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28955
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         1.269
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7379
_reflns_number_total             11479
_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 SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         1.425
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         11479
_refine_ls_number_restraints     1096
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.058
_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)+(0.1223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C41 = C40-C42 = C43-C44 = C44-C45
 1.54 with sigma of 0.01
3. Rigid bond restraints
 O2, C30, C36, C40, C37, C39, C40, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, C14, C16, C17, C40, C42, C44, C45, C45, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C31, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
5.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C37(H37), C40(H40)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35),
  N4(H4A)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C)
;
_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
C1 C 0.6201(4) 0.3512(3) -0.1110(2) 0.0471(8) Uani 1 1 d . U . . .
C2 C 0.6894(4) 0.3088(3) -0.1581(3) 0.0543(9) Uani 1 1 d . U . . .
H2 H 0.701412 0.311479 -0.209419 0.065 Uiso 1 1 calc R . . . .
C3 C 0.7389(4) 0.2604(3) -0.1129(3) 0.0544(9) Uani 1 1 d . U . . .
C4 C 0.8142(5) 0.2025(4) -0.1267(3) 0.0648(10) Uani 1 1 d . U . . .
H4 H 0.843011 0.189473 -0.175214 0.078 Uiso 1 1 calc R . . . .
C5 C 0.8439(5) 0.1661(4) -0.0683(3) 0.0687(11) Uani 1 1 d . U . . .
H5 H 0.893704 0.127729 -0.077335 0.082 Uiso 1 1 calc R . . . .
C6 C 0.8022(5) 0.1843(4) 0.0049(3) 0.0694(11) Uani 1 1 d . U . . .
H6 H 0.824482 0.158127 0.043672 0.083 Uiso 1 1 calc R . . . .
C7 C 0.7280(4) 0.2410(4) 0.0205(3) 0.0599(10) Uani 1 1 d . U . . .
H7 H 0.700083 0.253245 0.069380 0.072 Uiso 1 1 calc R . . . .
C8 C 0.6966(4) 0.2789(3) -0.0383(3) 0.0502(8) Uani 1 1 d . U . . .
C9 C 0.5513(4) 0.4155(3) -0.1211(2) 0.0444(8) Uani 1 1 d . U . . .
C10 C 0.6226(4) 0.4526(4) -0.2334(3) 0.0526(9) Uani 1 1 d . U . . .
C11 C 0.7453(5) 0.5216(4) -0.2195(3) 0.0602(10) Uani 1 1 d . U . . .
C12 C 0.8051(5) 0.4977(4) -0.2841(3) 0.0728(12) Uani 1 1 d . U . . .
H12 H 0.887209 0.542113 -0.276971 0.087 Uiso 1 1 calc R . . . .
C13 C 0.7484(5) 0.4136(4) -0.3551(3) 0.0741(11) Uani 1 1 d . U . . .
H13 H 0.792278 0.398484 -0.395524 0.089 Uiso 1 1 calc R . . . .
C14 C 0.6286(5) 0.3506(4) -0.3689(3) 0.0727(11) Uani 1 1 d . U . . .
H14 H 0.589586 0.293603 -0.419690 0.087 Uiso 1 1 calc R . . . .
C15 C 0.5619(5) 0.3691(4) -0.3088(3) 0.0641(10) Uani 1 1 d . U . . .
C16 C 0.8122(5) 0.6160(5) -0.1380(4) 0.0812(13) Uani 1 1 d . U . . .
H16 H 0.748081 0.632212 -0.111932 0.097 Uiso 1 1 calc R . . . .
C17 C 0.8853(7) 0.5913(6) -0.0781(4) 0.116(2) Uani 1 1 d . U . . .
H17A H 0.957779 0.586938 -0.096468 0.174 Uiso 1 1 calc GR . . . .
H17B H 0.835375 0.524360 -0.075425 0.174 Uiso 1 1 calc GR . . . .
H17C H 0.909697 0.646832 -0.023820 0.174 Uiso 1 1 calc GR . . . .
C18 C 0.8924(6) 0.7150(5) -0.1479(4) 0.0971(18) Uani 1 1 d . U . . .
H18A H 0.925458 0.772798 -0.094543 0.146 Uiso 1 1 calc GR . . . .
H18B H 0.844206 0.732116 -0.184642 0.146 Uiso 1 1 calc GR . . . .
H18C H 0.959169 0.703774 -0.170954 0.146 Uiso 1 1 calc GR . . . .
C19 C 0.4229(6) 0.2971(5) -0.3255(3) 0.0867(15) Uani 1 1 d . U . . .
H19 H 0.391393 0.330750 -0.279247 0.104 Uiso 1 1 calc R . . . .
C20 C 0.4010(7) 0.1867(6) -0.3279(5) 0.121(2) Uani 1 1 d . U . . .
H20A H 0.439568 0.154435 -0.368180 0.182 Uiso 1 1 calc GR . . . .
H20B H 0.313520 0.144002 -0.342964 0.182 Uiso 1 1 calc GR . . . .
H20C H 0.435784 0.191421 -0.273885 0.182 Uiso 1 1 calc GR . . . .
C21 C 0.3476(7) 0.2890(7) -0.4048(5) 0.124(2) Uani 1 1 d . U . . .
H21A H 0.375546 0.357710 -0.409236 0.186 Uiso 1 1 calc GR . . . .
H21B H 0.261654 0.265870 -0.403388 0.186 Uiso 1 1 calc GR . . . .
H21C H 0.357823 0.238470 -0.452011 0.186 Uiso 1 1 calc GR . . . .
C22 C 0.3216(4) 0.1823(3) 0.0473(2) 0.0467(8) Uani 1 1 d . U . . .
C23 C 0.2164(4) 0.0896(3) 0.0101(3) 0.0591(10) Uani 1 1 d . U . . .
H23 H 0.185837 0.035715 0.030403 0.071 Uiso 1 1 calc R . . . .
C24 C 0.1646(4) 0.0926(3) -0.0643(3) 0.0569(10) Uani 1 1 d . U . . .
C25 C 0.0609(5) 0.0208(4) -0.1315(3) 0.0725(12) Uani 1 1 d . U . . .
H25 H 0.007732 -0.043198 -0.129941 0.087 Uiso 1 1 calc R . . . .
C26 C 0.0411(5) 0.0479(4) -0.1985(3) 0.0808(14) Uani 1 1 d . U . . .
H26 H -0.026502 0.001111 -0.242887 0.097 Uiso 1 1 calc R . . . .
C27 C 0.1184(5) 0.1428(4) -0.2025(3) 0.0735(13) Uani 1 1 d . U . . .
H27 H 0.100941 0.159124 -0.248638 0.088 Uiso 1 1 calc R . . . .
C28 C 0.2207(5) 0.2133(4) -0.1388(3) 0.0630(11) Uani 1 1 d . U . . .
H28 H 0.273808 0.276072 -0.142156 0.076 Uiso 1 1 calc R . . . .
C29 C 0.2429(4) 0.1885(3) -0.0690(2) 0.0478(8) Uani 1 1 d . U . . .
C30 C 0.4140(4) 0.2203(3) 0.1224(3) 0.0511(8) Uani 1 1 d . U . . .
C31 C 0.4863(5) 0.1876(4) 0.2457(3) 0.0715(10) Uani 1 1 d . U . . .
C32 C 0.4764(5) 0.2580(5) 0.3171(3) 0.0746(11) Uani 1 1 d . U . . .
C33 C 0.5532(7) 0.2782(6) 0.3908(4) 0.0959(14) Uani 1 1 d . U . . .
H33 H 0.551607 0.327786 0.439807 0.115 Uiso 1 1 calc R . . . .
C34 C 0.6306(7) 0.2286(6) 0.3941(4) 0.1084(16) Uani 1 1 d . U . . .
H34 H 0.679812 0.243356 0.445065 0.130 Uiso 1 1 calc R . . . .
C35 C 0.6372(7) 0.1558(6) 0.3219(4) 0.1049(15) Uani 1 1 d . U . . .
H35 H 0.688386 0.119823 0.324691 0.126 Uiso 1 1 calc R . . . .
C36 C 0.5693(6) 0.1375(6) 0.2480(4) 0.0913(12) Uani 1 1 d . U . . .
C37 C 0.3842(6) 0.3057(5) 0.3169(3) 0.0814(12) Uani 1 1 d . U . . .
H37 H 0.367537 0.311042 0.262527 0.098 Uiso 1 1 calc R . . . .
C38 C 0.4302(10) 0.4179(7) 0.3845(5) 0.150(3) Uani 1 1 d . U . . .
H38A H 0.371963 0.449024 0.377719 0.224 Uiso 1 1 calc GR . . . .
H38B H 0.509334 0.461678 0.379758 0.224 Uiso 1 1 calc GR . . . .
H38C H 0.438116 0.413312 0.438442 0.224 Uiso 1 1 calc GR . . . .
C39 C 0.2672(7) 0.2357(7) 0.3280(6) 0.129(2) Uani 1 1 d . U . . .
H39A H 0.231329 0.169628 0.280506 0.193 Uiso 1 1 calc GR . . . .
H39B H 0.210633 0.270387 0.333415 0.193 Uiso 1 1 calc GR . . . .
H39C H 0.283767 0.221675 0.377316 0.193 Uiso 1 1 calc GR . . . .
C40 C 0.5987(7) 0.0759(6) 0.1676(5) 0.1247(17) Uani 1 1 d D U . . .
H40 H 0.564511 0.085637 0.118542 0.150 Uiso 1 1 calc R . . . .
C41 C 0.5418(9) -0.0376(6) 0.1619(5) 0.177(3) Uani 1 1 d D U . . .
H41A H 0.568556 -0.040969 0.214417 0.266 Uiso 1 1 calc GR . . . .
H41B H 0.567295 -0.081714 0.119344 0.266 Uiso 1 1 calc GR . . . .
H41C H 0.453160 -0.062595 0.148222 0.266 Uiso 1 1 calc GR . . . .
C42 C 0.7413(8) 0.1045(9) 0.1807(6) 0.172(3) Uani 1 1 d D U . . .
H42A H 0.785729 0.180627 0.205875 0.258 Uiso 1 1 calc GR . . . .
H42B H 0.760416 0.078090 0.127810 0.258 Uiso 1 1 calc GR . . . .
H42C H 0.765253 0.072309 0.216388 0.258 Uiso 1 1 calc GR . . . .
C43 C 0.7485(5) 0.5014(6) 0.2292(4) 0.108(2) Uani 1 1 d D U . . .
H43A H 0.722962 0.430693 0.231064 0.130 Uiso 1 1 calc R . . . .
H43B H 0.707729 0.540028 0.264109 0.130 Uiso 1 1 calc R . . . .
C44 C 0.8853(6) 0.5597(8) 0.2576(5) 0.148(3) Uani 1 1 d D U . . .
H44A H 0.906525 0.620457 0.309225 0.178 Uiso 1 1 calc R . . . .
H44B H 0.922208 0.512895 0.267877 0.178 Uiso 1 1 calc R . . . .
C45 C 0.9340(6) 0.5964(7) 0.1928(4) 0.119(2) Uani 1 1 d D U . . .
H45A H 0.959757 0.673046 0.210028 0.143 Uiso 1 1 calc R . . . .
H45B H 1.004022 0.578565 0.181417 0.143 Uiso 1 1 calc R . . . .
C46 C 0.8315(5) 0.5403(5) 0.1203(4) 0.0819(13) Uani 1 1 d . U . . .
H46A H 0.846141 0.484231 0.079756 0.098 Uiso 1 1 calc R . . . .
H46B H 0.824006 0.589406 0.094769 0.098 Uiso 1 1 calc R . . . .
N1 N 0.6228(3) 0.3344(2) -0.03683(18) 0.0406(7) Uani 1 1 d . . . . .
N2 N 0.5568(3) 0.4689(3) -0.1686(2) 0.0458(7) Uani 1 1 d . . . . .
N3 N 0.3402(3) 0.2465(2) 0.00137(19) 0.0435(7) Uani 1 1 d . . . . .
N4 N 0.4046(4) 0.1604(3) 0.1679(2) 0.0593(9) Uani 1 1 d . . . . .
H4A H 0.343367 0.099013 0.148769 0.071 Uiso 1 1 calc R . . . .
O1 O 0.4842(2) 0.4312(2) -0.06579(15) 0.0428(6) Uani 1 1 d . . . . .
O2 O 0.5042(3) 0.3108(2) 0.14477(17) 0.0532(7) Uani 1 1 d . U . . .
O3 O 0.7180(3) 0.4944(3) 0.14483(19) 0.0651(8) Uani 1 1 d . U . . .
Y1 Y 0.51795(3) 0.40575(3) 0.05733(2) 0.03834(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.371(5) . ?
C1 C9 1.466(5) . ?
C1 N1 1.387(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.411(6) . ?
C3 C4 1.405(6) . ?
C3 C8 1.418(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.353(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(6) . ?
C8 N1 1.372(5) . ?
C9 N2 1.290(5) . ?
C9 O1 1.321(4) . ?
C9 Y1 2.892(4) 2_665 ?
C10 C11 1.391(7) . ?
C10 C15 1.378(6) . ?
C10 N2 1.438(5) . ?
C11 C12 1.401(6) . ?
C11 C16 1.516(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.330(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.340(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(6) . ?
C15 C19 1.550(8) . ?
C16 H16 0.9800 . ?
C16 C17 1.494(9) . ?
C16 C18 1.489(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.506(10) . ?
C19 C21 1.516(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.376(6) . ?
C22 C30 1.434(6) . ?
C22 N3 1.382(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(6) . ?
C24 C25 1.419(7) . ?
C24 C29 1.406(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.397(6) . ?
C29 N3 1.390(5) . ?
C30 N4 1.331(5) . ?
C30 O2 1.274(5) . ?
C31 C32 1.379(7) . ?
C31 C36 1.410(7) . ?
C31 N4 1.437(6) . ?
C32 C33 1.380(8) . ?
C32 C37 1.478(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.350(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.344(8) . ?
C36 C40 1.546(9) . ?
C37 H37 0.9800 . ?
C37 C38 1.534(9) . ?
C37 C39 1.478(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.504(8) . ?
C40 C42 1.566(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.487(7) . ?
C43 O3 1.440(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.478(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.446(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 O3 1.449(6) . ?
N1 Y1 2.345(3) . ?
N2 Y1 2.650(3) 2_665 ?
N3 Y1 2.340(3) . ?
N4 H4A 0.8600 . ?
O1 Y1 2.307(2) . ?
O1 Y1 2.316(2) 2_665 ?
O2 Y1 2.332(3) . ?
O3 Y1 2.349(3) . ?
Y1 Y1 3.9531(8) 2_665 ?

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 C9 133.0(4) . . ?
C2 C1 N1 112.4(3) . . ?
N1 C1 C9 114.5(3) . . ?
C1 C2 H2 126.9 . . ?
C1 C2 C3 106.2(4) . . ?
C3 C2 H2 126.9 . . ?
C2 C3 C8 106.0(3) . . ?
C4 C3 C2 134.9(4) . . ?
C4 C3 C8 119.1(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(4) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C3 121.1(4) . . ?
N1 C8 C3 110.6(3) . . ?
N1 C8 C7 128.3(4) . . ?
C1 C9 Y1 151.9(3) . 2_665 ?
N2 C9 C1 130.3(3) . . ?
N2 C9 O1 114.8(3) . . ?
N2 C9 Y1 66.2(2) . 2_665 ?
O1 C9 C1 114.4(3) . . ?
O1 C9 Y1 51.64(16) . 2_665 ?
C11 C10 N2 119.7(4) . . ?
C15 C10 C11 121.2(4) . . ?
C15 C10 N2 119.1(4) . . ?
C10 C11 C12 116.5(5) . . ?
C10 C11 C16 121.9(4) . . ?
C12 C11 C16 121.6(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 118.3(5) . . ?
C10 C15 C19 120.7(4) . . ?
C14 C15 C19 120.9(5) . . ?
C11 C16 H16 106.5 . . ?
C17 C16 C11 112.9(5) . . ?
C17 C16 H16 106.5 . . ?
C18 C16 C11 114.0(5) . . ?
C18 C16 H16 106.5 . . ?
C18 C16 C17 109.8(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 107.2 . . ?
C20 C19 C15 113.1(6) . . ?
C20 C19 H19 107.2 . . ?
C20 C19 C21 109.7(6) . . ?
C21 C19 C15 112.2(5) . . ?
C21 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C30 131.2(4) . . ?
C23 C22 N3 112.4(4) . . ?
N3 C22 C30 116.3(4) . . ?
C22 C23 H23 126.8 . . ?
C22 C23 C24 106.3(4) . . ?
C24 C23 H23 126.8 . . ?
C23 C24 C25 134.3(4) . . ?
C23 C24 C29 106.6(4) . . ?
C29 C24 C25 119.0(4) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.5(5) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.1(5) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(5) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C24 121.1(4) . . ?
N3 C29 C24 110.4(4) . . ?
N3 C29 C28 128.4(4) . . ?
N4 C30 C22 119.5(4) . . ?
O2 C30 C22 119.7(3) . . ?
O2 C30 N4 120.8(4) . . ?
C32 C31 C36 121.6(5) . . ?
C32 C31 N4 118.7(4) . . ?
C36 C31 N4 119.6(5) . . ?
C31 C32 C33 116.6(5) . . ?
C31 C32 C37 122.5(5) . . ?
C33 C32 C37 120.8(5) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.3(6) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C40 121.5(5) . . ?
C35 C36 C31 119.3(6) . . ?
C35 C36 C40 118.6(6) . . ?
C32 C37 H37 108.3 . . ?
C32 C37 C38 112.5(6) . . ?
C38 C37 H37 108.3 . . ?
C39 C37 C32 109.8(5) . . ?
C39 C37 H37 108.3 . . ?
C39 C37 C38 109.7(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 112.7 . . ?
C36 C40 C42 110.4(7) . . ?
C41 C40 C36 102.4(6) . . ?
C41 C40 H40 112.7 . . ?
C41 C40 C42 105.2(7) . . ?
C42 C40 H40 112.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
O3 C43 H43A 110.6 . . ?
O3 C43 H43B 110.6 . . ?
O3 C43 C44 105.6(5) . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 C43 109.2(6) . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C44 C45 H45A 110.8 . . ?
C44 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
C46 C45 C44 104.7(6) . . ?
C46 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C45 C46 O3 109.5(5) . . ?
H46A C46 H46B 108.2 . . ?
O3 C46 H46A 109.8 . . ?
O3 C46 H46B 109.8 . . ?
C1 N1 Y1 118.9(2) . . ?
C8 N1 C1 104.8(3) . . ?
C8 N1 Y1 136.2(3) . . ?
C9 N2 C10 118.6(3) . . ?
C9 N2 Y1 87.3(2) . 2_665 ?
C10 N2 Y1 150.5(3) . 2_665 ?
C22 N3 C29 104.1(3) . . ?
C22 N3 Y1 115.7(3) . . ?
C29 N3 Y1 140.1(3) . . ?
C30 N4 C31 126.7(4) . . ?
C30 N4 H4A 116.6 . . ?
C31 N4 H4A 116.6 . . ?
C9 O1 Y1 122.1(2) . . ?
C9 O1 Y1 101.8(2) . 2_665 ?
Y1 O1 Y1 117.52(11) . 2_665 ?
C30 O2 Y1 118.2(2) . . ?
C43 O3 C46 109.1(4) . . ?
C43 O3 Y1 124.9(3) . . ?
C46 O3 Y1 125.7(3) . . ?
C9 Y1 Y1 53.25(7) 2_665 2_665 ?
N1 Y1 C9 143.44(10) . 2_665 ?
N1 Y1 N2 166.03(10) . 2_665 ?
N1 Y1 O3 81.86(11) . . ?
N1 Y1 Y1 92.62(7) . 2_665 ?
N2 Y1 C9 26.47(9) 2_665 2_665 ?
N2 Y1 Y1 79.63(7) 2_665 2_665 ?
N3 Y1 C9 109.74(11) . 2_665 ?
N3 Y1 N1 91.59(11) . . ?
N3 Y1 N2 101.81(10) . 2_665 ?
N3 Y1 O3 145.64(11) . . ?
N3 Y1 Y1 107.79(8) . 2_665 ?
O1 Y1 C9 26.58(9) 2_665 2_665 ?
O1 Y1 C9 82.69(9) . 2_665 ?
O1 Y1 N1 67.94(9) . . ?
O1 Y1 N1 116.88(9) 2_665 . ?
O1 Y1 N2 107.96(9) . 2_665 ?
O1 Y1 N2 52.09(9) 2_665 2_665 ?
O1 Y1 N3 122.72(10) 2_665 . ?
O1 Y1 N3 88.90(10) . . ?
O1 Y1 O1 62.48(11) . 2_665 ?
O1 Y1 O2 157.06(10) . . ?
O1 Y1 O2 136.75(9) 2_665 . ?
O1 Y1 O3 89.74(10) 2_665 . ?
O1 Y1 O3 118.83(11) . . ?
O1 Y1 Y1 31.17(6) 2_665 2_665 ?
O1 Y1 Y1 31.31(6) . 2_665 ?
O2 Y1 C9 112.38(10) . 2_665 ?
O2 Y1 N1 102.58(10) . . ?
O2 Y1 N2 85.91(10) . 2_665 ?
O2 Y1 N3 70.05(11) . . ?
O2 Y1 O3 78.50(11) . . ?
O2 Y1 Y1 164.65(7) . 2_665 ?
O3 Y1 C9 94.56(11) . 2_665 ?
O3 Y1 N2 89.12(11) . 2_665 ?
O3 Y1 Y1 106.18(8) . 2_665 ?

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 178.6(5) . . . . ?
C1 C2 C3 C8 -1.0(5) . . . . ?
C1 C9 N2 C10 12.2(7) . . . . ?
C1 C9 N2 Y1 -152.9(5) . . . 2_665 ?
C1 C9 O1 Y1 17.8(5) . . . . ?
C1 C9 O1 Y1 151.2(3) . . . 2_665 ?
C2 C1 C9 N2 -16.1(8) . . . . ?
C2 C1 C9 O1 172.9(5) . . . . ?
C2 C1 C9 Y1 -133.8(5) . . . 2_665 ?
C2 C1 N1 C8 -0.2(5) . . . . ?
C2 C1 N1 Y1 177.5(3) . . . . ?
C2 C3 C4 C5 -179.5(5) . . . . ?
C2 C3 C8 C7 179.6(4) . . . . ?
C2 C3 C8 N1 0.9(5) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C3 C8 N1 C1 -0.5(5) . . . . ?
C3 C8 N1 Y1 -177.5(3) . . . . ?
C4 C3 C8 C7 0.0(7) . . . . ?
C4 C3 C8 N1 -178.7(4) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 C8 0.0(8) . . . . ?
C6 C7 C8 C3 0.0(7) . . . . ?
C6 C7 C8 N1 178.5(5) . . . . ?
C7 C8 N1 C1 -179.1(4) . . . . ?
C7 C8 N1 Y1 3.9(7) . . . . ?
C8 C3 C4 C5 0.0(7) . . . . ?
C9 C1 C2 C3 176.3(5) . . . . ?
C9 C1 N1 C8 -176.6(4) . . . . ?
C9 C1 N1 Y1 1.0(5) . . . . ?
C10 C11 C12 C13 0.0(8) . . . . ?
C10 C11 C16 C17 94.8(6) . . . . ?
C10 C11 C16 C18 -139.0(5) . . . . ?
C10 C15 C19 C20 -108.5(6) . . . . ?
C10 C15 C19 C21 126.9(6) . . . . ?
C11 C10 C15 C14 4.4(7) . . . . ?
C11 C10 C15 C19 -176.1(5) . . . . ?
C11 C10 N2 C9 -96.1(5) . . . . ?
C11 C10 N2 Y1 52.5(7) . . . 2_665 ?
C11 C12 C13 C14 2.9(9) . . . . ?
C12 C11 C16 C17 -83.4(7) . . . . ?
C12 C11 C16 C18 42.8(7) . . . . ?
C12 C13 C14 C15 -2.2(9) . . . . ?
C13 C14 C15 C10 -1.4(8) . . . . ?
C13 C14 C15 C19 179.0(5) . . . . ?
C14 C15 C19 C20 71.1(7) . . . . ?
C14 C15 C19 C21 -53.6(8) . . . . ?
C15 C10 C11 C12 -3.6(7) . . . . ?
C15 C10 C11 C16 178.1(5) . . . . ?
C15 C10 N2 C9 84.6(5) . . . . ?
C15 C10 N2 Y1 -126.8(5) . . . 2_665 ?
C16 C11 C12 C13 178.3(5) . . . . ?
C22 C23 C24 C25 176.8(5) . . . . ?
C22 C23 C24 C29 0.5(5) . . . . ?
C22 C30 N4 C31 -177.9(4) . . . . ?
C22 C30 O2 Y1 -2.9(5) . . . . ?
C23 C22 C30 N4 0.7(7) . . . . ?
C23 C22 C30 O2 -179.5(4) . . . . ?
C23 C22 N3 C29 -1.8(4) . . . . ?
C23 C22 N3 Y1 -179.2(3) . . . . ?
C23 C24 C25 C26 -176.1(5) . . . . ?
C23 C24 C29 C28 176.5(4) . . . . ?
C23 C24 C29 N3 -1.6(5) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C24 C29 N3 C22 2.0(4) . . . . ?
C24 C29 N3 Y1 178.4(3) . . . . ?
C25 C24 C29 C28 -0.5(6) . . . . ?
C25 C24 C29 N3 -178.6(4) . . . . ?
C25 C26 C27 C28 1.2(9) . . . . ?
C26 C27 C28 C29 -1.8(8) . . . . ?
C27 C28 C29 C24 1.4(7) . . . . ?
C27 C28 C29 N3 179.1(4) . . . . ?
C28 C29 N3 C22 -175.9(4) . . . . ?
C28 C29 N3 Y1 0.5(7) . . . . ?
C29 C24 C25 C26 -0.1(7) . . . . ?
C30 C22 C23 C24 -177.1(4) . . . . ?
C30 C22 N3 C29 176.5(3) . . . . ?
C30 C22 N3 Y1 -0.9(4) . . . . ?
C31 C32 C33 C34 -2.9(10) . . . . ?
C31 C32 C37 C38 -148.9(6) . . . . ?
C31 C32 C37 C39 88.7(7) . . . . ?
C31 C36 C40 C41 -112.4(8) . . . . ?
C31 C36 C40 C42 135.9(8) . . . . ?
C32 C31 C36 C35 2.5(10) . . . . ?
C32 C31 C36 C40 -168.2(6) . . . . ?
C32 C31 N4 C30 76.9(6) . . . . ?
C32 C33 C34 C35 1.3(12) . . . . ?
C33 C32 C37 C38 34.5(8) . . . . ?
C33 C32 C37 C39 -88.0(8) . . . . ?
C33 C34 C35 C36 2.4(12) . . . . ?
C34 C35 C36 C31 -4.1(11) . . . . ?
C34 C35 C36 C40 166.8(7) . . . . ?
C35 C36 C40 C41 76.8(9) . . . . ?
C35 C36 C40 C42 -34.9(10) . . . . ?
C36 C31 C32 C33 1.0(9) . . . . ?
C36 C31 C32 C37 -175.8(6) . . . . ?
C36 C31 N4 C30 -106.6(6) . . . . ?
C37 C32 C33 C34 174.0(7) . . . . ?
C43 C44 C45 C46 -12.3(11) . . . . ?
C44 C43 O3 C46 3.4(8) . . . . ?
C44 C43 O3 Y1 177.2(5) . . . . ?
C44 C45 C46 O3 14.4(9) . . . . ?
C45 C46 O3 C43 -11.5(7) . . . . ?
C45 C46 O3 Y1 174.8(5) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
N1 C1 C9 N2 159.4(4) . . . . ?
N1 C1 C9 O1 -11.6(5) . . . . ?
N1 C1 C9 Y1 41.6(8) . . . 2_665 ?
N2 C9 O1 Y1 -154.7(3) . . . . ?
N2 C9 O1 Y1 -21.2(4) . . . 2_665 ?
N2 C10 C11 C12 177.1(4) . . . . ?
N2 C10 C11 C16 -1.2(7) . . . . ?
N2 C10 C15 C14 -176.3(4) . . . . ?
N2 C10 C15 C19 3.2(7) . . . . ?
N3 C22 C23 C24 0.8(5) . . . . ?
N3 C22 C30 N4 -177.2(3) . . . . ?
N3 C22 C30 O2 2.6(5) . . . . ?
N4 C30 O2 Y1 176.8(3) . . . . ?
N4 C31 C32 C33 177.4(5) . . . . ?
N4 C31 C32 C37 0.6(8) . . . . ?
N4 C31 C36 C35 -173.9(6) . . . . ?
N4 C31 C36 C40 15.5(9) . . . . ?
O1 C9 N2 C10 -176.9(3) . . . . ?
O1 C9 N2 Y1 18.1(3) . . . 2_665 ?
O2 C30 N4 C31 2.3(6) . . . . ?
O3 C43 C44 C45 5.6(10) . . . . ?
Y1 C9 N2 C10 165.1(4) 2_665 . . . ?
Y1 C9 O1 Y1 -133.5(3) 2_665 . . . ?

_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_1c
_database_code_depnum_ccdc_archive 'CCDC 1574047'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H98 N4 O6 Si2 Y2'
_chemical_formula_sum            'C66 H98 N4 O6 Si2 Y2'
_chemical_formula_weight         1277.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8210(19)
_cell_length_b                   17.250(3)
_cell_length_c                   19.936(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.885(7)
_cell_angle_gamma                90
_cell_volume                     3559.4(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.23
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25189
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.660
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3020
_reflns_number_total             6260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     1231
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      0.981
_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)+(0.0701P)²+7.1813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1938
_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
 Y1-C22
 2.38 with sigma of 0.01
 C28-C29 = C27-C28
 1.54 with sigma of 0.01
 C31A-C30A
 1.54 with sigma of 0.01
 Si1-C23 \\sim Si1-C24 \\sim Si1-C25 \\sim Si1-C23' \\sim Si1-C24' \\sim
Si1-C25'
 with sigma of 0.02
 C23-C24 \\sim C24-C25 \\sim C25-C23 \\sim C23'-C24' \\sim C24'-C25' \\sim
C25'-C23'
 with sigma of 0.02
3. Rigid bond restraints
 Y1, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3, C4, C16, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C22, C23, C24, C25, C23', C24', C25'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C12, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Y1 \\sim C22: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Si1 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C23' \\sim C24' \\sim C25':
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
O2 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C30 \\sim C30A \\sim
C31 \\sim C31A \\sim C32 \\sim C32A \\sim C33 \\sim C33A \\sim C23 \\sim C24
\\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C23' \\sim C24' \\sim
C25' \\sim C26A \\sim C27A \\sim C28A \\sim C29A: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=
 Sof(H32C)=Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C23')=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=Sof(C24')=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25')=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=1-FVAR(1)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C30(H30A,H30B), C30A(H30C,H30D), C31(H31A,H31B), C31A(H31C,
 H31D), C32(H32A,H32B), C32A(H32C,H32D), C33(H33A,H33B), C33A(H33C,H33D),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C26A(H26C,
 H26D), C27A(H27C,H27D), C28A(H28C,H28D), C29A(H29C,H29D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C23'(H23D,H23E,H23F), C24'(H24D,H24E,H24F), C25'(H25D,H25E,H25F)
;
_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
Y1 Y 0.98586(6) -0.05008(4) 0.58099(4) 0.0471(3) Uani 1 1 d D U . . .
Si1 Si 1.2854(3) -0.02529(19) 0.77998(17) 0.0984(9) Uani 1 1 d D U . . .
O1 O 0.9843(4) 0.0633(2) 0.5229(3) 0.0475(12) Uani 1 1 d . . . . .
O2 O 0.9179(5) -0.1557(3) 0.6278(3) 0.0747(15) Uani 1 1 d . U . . .
O3 O 0.7590(4) -0.0664(3) 0.4838(3) 0.0630(15) Uani 1 1 d . . . . .
N1 N 0.9024(5) 0.0533(3) 0.6220(3) 0.0505(15) Uani 1 1 d . . . . .
N2 N 0.9217(5) 0.1837(3) 0.4821(3) 0.0469(15) Uani 1 1 d . . . . .
C1 C 0.8877(6) 0.1245(4) 0.5862(4) 0.0526(14) Uani 1 1 d . U . . .
C2 C 0.8307(7) 0.1781(4) 0.6122(4) 0.0583(15) Uani 1 1 d . U . . .
H2 H 0.810746 0.229306 0.596185 0.070 Uiso 1 1 calc R . . . .
C3 C 0.8087(7) 0.1409(4) 0.6670(4) 0.0568(14) Uani 1 1 d . U . . .
C4 C 0.7585(7) 0.1632(5) 0.7152(4) 0.0637(15) Uani 1 1 d . U . . .
H4 H 0.725873 0.212971 0.711918 0.076 Uiso 1 1 calc R . . . .
C5 C 0.7579(8) 0.1117(5) 0.7666(5) 0.0718(18) Uani 1 1 d . U . . .
H5 H 0.726149 0.126874 0.799059 0.086 Uiso 1 1 calc R . . . .
C6 C 0.8035(8) 0.0375(5) 0.7713(5) 0.079(2) Uani 1 1 d . U . . .
H6 H 0.800731 0.003094 0.806406 0.094 Uiso 1 1 calc R . . . .
C7 C 0.8525(8) 0.0133(5) 0.7256(5) 0.0722(17) Uani 1 1 d . U . . .
H7 H 0.883968 -0.036852 0.729762 0.087 Uiso 1 1 calc R . . . .
C8 C 0.8549(7) 0.0647(4) 0.6725(4) 0.0579(15) Uani 1 1 d . U . . .
C9 C 0.9285(7) 0.1287(4) 0.5283(5) 0.0537(15) Uani 1 1 d . U . . .
C10 C 0.8640(7) 0.2568(4) 0.4799(5) 0.0589(15) Uani 1 1 d . U . . .
C11 C 0.9465(8) 0.3205(5) 0.5139(5) 0.0681(17) Uani 1 1 d . U . . .
C12 C 0.8928(8) 0.3936(5) 0.5102(5) 0.0781(19) Uani 1 1 d . U . . .
H12 H 0.946187 0.435777 0.534110 0.094 Uiso 1 1 calc R . . . .
C13 C 0.7625(8) 0.4030(5) 0.4717(5) 0.0780(19) Uani 1 1 d . U . . .
H13 H 0.727792 0.451856 0.469591 0.094 Uiso 1 1 calc R . . . .
C14 C 0.6808(8) 0.3419(5) 0.4358(5) 0.0708(18) Uani 1 1 d . U . . .
H14 H 0.591990 0.350054 0.409006 0.085 Uiso 1 1 calc R . . . .
C15 C 0.7305(7) 0.2673(4) 0.4393(5) 0.0606(15) Uani 1 1 d . U . . .
C16 C 1.0907(8) 0.3105(5) 0.5570(6) 0.082(2) Uani 1 1 d . U . . .
H16 H 1.110341 0.264239 0.535875 0.099 Uiso 1 1 calc R . . . .
C17 C 1.1649(9) 0.3772(6) 0.5467(6) 0.111(3) Uani 1 1 d . U . . .
H17A H 1.136486 0.384492 0.493166 0.166 Uiso 1 1 calc GR . . . .
H17B H 1.255609 0.365666 0.573038 0.166 Uiso 1 1 calc GR . . . .
H17C H 1.149430 0.423769 0.567467 0.166 Uiso 1 1 calc GR . . . .
C18 C 1.1403(10) 0.2955(6) 0.6398(6) 0.113(3) Uani 1 1 d . U . . .
H18A H 1.117579 0.338016 0.662022 0.170 Uiso 1 1 calc GR . . . .
H18B H 1.232575 0.290256 0.664774 0.170 Uiso 1 1 calc GR . . . .
H18C H 1.102763 0.248589 0.646073 0.170 Uiso 1 1 calc GR . . . .
C19 C 0.6376(7) 0.2021(5) 0.3972(5) 0.0678(17) Uani 1 1 d . U . . .
H19 H 0.688470 0.154747 0.405163 0.081 Uiso 1 1 calc R . . . .
C20 C 0.5621(9) 0.2174(5) 0.3110(5) 0.094(3) Uani 1 1 d . U . . .
H20A H 0.507071 0.261597 0.301325 0.141 Uiso 1 1 calc GR . . . .
H20B H 0.510388 0.172837 0.285478 0.141 Uiso 1 1 calc GR . . . .
H20C H 0.621445 0.227259 0.291958 0.141 Uiso 1 1 calc GR . . . .
C21 C 0.5445(8) 0.1878(5) 0.4292(5) 0.088(2) Uani 1 1 d . U . . .
H21A H 0.493485 0.233429 0.422177 0.132 Uiso 1 1 calc GR . . . .
H21B H 0.593155 0.175953 0.482859 0.132 Uiso 1 1 calc GR . . . .
H21C H 0.488687 0.145045 0.402672 0.132 Uiso 1 1 calc GR . . . .
C22 C 1.2035(7) -0.0577(6) 0.6807(5) 0.0959(11) Uani 1 1 d D U . . .
H22A H 1.223442 -0.112573 0.684073 0.115 Uiso 1 1 calc R . . . .
H22B H 1.252531 -0.033903 0.658754 0.115 Uiso 1 1 calc R . . . .
C30 C 0.7240(19) -0.119(2) 0.4198(17) 0.078(3) Uani 0.562(9) 1 d . U P A 1
H30A H 0.769926 -0.168148 0.436644 0.093 Uiso 0.562(9) 1 calc R . P A 1
H30B H 0.740502 -0.096681 0.380842 0.093 Uiso 0.562(9) 1 calc R . P A 1
C30A C 0.712(2) -0.124(3) 0.427(2) 0.077(3) Uani 0.438(9) 1 d D U P A 2
H30C H 0.704104 -0.172914 0.448426 0.092 Uiso 0.438(9) 1 calc R . P A 2
H30D H 0.771656 -0.131417 0.406874 0.092 Uiso 0.438(9) 1 calc R . P A 2
C31 C 0.5779(15) -0.1298(10) 0.3906(11) 0.081(3) Uani 0.562(9) 1 d . U P A 1
H31A H 0.560919 -0.162702 0.424175 0.097 Uiso 0.562(9) 1 calc R . P A 1
H31B H 0.533562 -0.150129 0.338808 0.097 Uiso 0.562(9) 1 calc R . P A 1
C31A C 0.5786(18) -0.0982(15) 0.3619(13) 0.080(3) Uani 0.438(9) 1 d D U P A 2
H31C H 0.526097 -0.140835 0.330738 0.095 Uiso 0.438(9) 1 calc R . P A 2
H31D H 0.583936 -0.057511 0.329969 0.095 Uiso 0.438(9) 1 calc R . P A 2
C32 C 0.5408(17) -0.0401(10) 0.3944(11) 0.080(3) Uani 0.562(9) 1 d . U P A 1
H32A H 0.545243 -0.008663 0.355376 0.096 Uiso 0.562(9) 1 calc R . P A 1
H32B H 0.456025 -0.034978 0.390384 0.096 Uiso 0.562(9) 1 calc R . P A 1
C32A C 0.536(2) -0.0676(13) 0.4209(13) 0.072(3) Uani 0.438(9) 1 d . U P A 2
H32C H 0.454568 -0.039535 0.396427 0.087 Uiso 0.438(9) 1 calc R . P A 2
H32D H 0.531962 -0.108461 0.453247 0.087 Uiso 0.438(9) 1 calc R . P A 2
C33 C 0.650(4) -0.020(2) 0.4757(15) 0.072(3) Uani 0.562(9) 1 d . U P A 1
H33A H 0.670820 0.034392 0.480374 0.086 Uiso 0.562(9) 1 calc R . P A 1
H33B H 0.626426 -0.034658 0.514244 0.086 Uiso 0.562(9) 1 calc R . P A 1
C33A C 0.648(5) -0.016(3) 0.462(2) 0.073(3) Uani 0.438(9) 1 d . U P A 2
H33C H 0.647342 0.025069 0.428629 0.087 Uiso 0.438(9) 1 calc R . P A 2
H33D H 0.649011 0.006272 0.506578 0.087 Uiso 0.438(9) 1 calc R . P A 2
C23 C 1.4672(10) -0.0312(10) 0.8237(10) 0.0996(13) Uani 0.562(9) 1 d D U P A 1
H23A H 1.492341 -0.084218 0.824216 0.149 Uiso 0.562(9) 1 calc GR . P A 1
H23B H 1.506894 -0.011676 0.875144 0.149 Uiso 0.562(9) 1 calc GR . P A 1
H23C H 1.494585 -0.000730 0.793818 0.149 Uiso 0.562(9) 1 calc GR . P A 1
C24 C 1.2469(15) 0.0768(7) 0.7893(10) 0.0997(14) Uani 0.562(9) 1 d D U P A 1
H24A H 1.233790 0.105362 0.744803 0.150 Uiso 0.562(9) 1 calc GR . P A 1
H24B H 1.317179 0.099259 0.834120 0.150 Uiso 0.562(9) 1 calc GR . P A 1
H24C H 1.169700 0.078683 0.793852 0.150 Uiso 0.562(9) 1 calc GR . P A 1
C25 C 1.2351(14) -0.0886(9) 0.8369(9) 0.0996(12) Uani 0.562(9) 1 d D U P A 1
H25A H 1.143031 -0.095275 0.809642 0.149 Uiso 0.562(9) 1 calc GR . P A 1
H25B H 1.260096 -0.064961 0.885617 0.149 Uiso 0.562(9) 1 calc GR . P A 1
H25C H 1.276316 -0.138278 0.844567 0.149 Uiso 0.562(9) 1 calc GR . P A 1
C26 C 1.001(2) -0.2259(14) 0.6575(12) 0.076(3) Uani 0.562(9) 1 d . U P A 1
H26A H 1.047951 -0.233662 0.629306 0.091 Uiso 0.562(9) 1 calc R . P A 1
H26B H 1.063710 -0.218396 0.711044 0.091 Uiso 0.562(9) 1 calc R . P A 1
C27 C 0.9255(13) -0.2920(10) 0.6498(10) 0.082(3) Uani 0.562(9) 1 d D U P A 1
H27A H 0.948658 -0.314288 0.699425 0.098 Uiso 0.562(9) 1 calc R . P A 1
H27B H 0.936181 -0.331013 0.618249 0.098 Uiso 0.562(9) 1 calc R . P A 1
C28 C 0.7869(12) -0.2612(8) 0.6111(11) 0.081(3) Uani 0.562(9) 1 d D U P A 1
H28A H 0.736174 -0.287091 0.630808 0.097 Uiso 0.562(9) 1 calc R . P A 1
H28B H 0.745460 -0.268581 0.556070 0.097 Uiso 0.562(9) 1 calc R . P A 1
C29 C 0.8019(19) -0.1733(9) 0.6316(11) 0.076(2) Uani 0.562(9) 1 d D U P A 1
H29A H 0.728729 -0.143480 0.594588 0.091 Uiso 0.562(9) 1 calc R . P A 1
H29B H 0.813040 -0.164395 0.682514 0.091 Uiso 0.562(9) 1 calc R . P A 1
C23' C 1.4489(14) -0.0646(12) 0.8494(11) 0.0995(14) Uani 0.438(9) 1 d D U P A 2
H23D H 1.441178 -0.118316 0.859128 0.149 Uiso 0.438(9) 1 calc GR . P A 2
H23E H 1.482979 -0.036087 0.896599 0.149 Uiso 0.438(9) 1 calc GR . P A 2
H23F H 1.505986 -0.059433 0.828137 0.149 Uiso 0.438(9) 1 calc GR . P A 2
C24' C 1.3062(19) 0.0837(8) 0.7742(13) 0.0990(14) Uani 0.438(9) 1 d D U P A 2
H24D H 1.367961 0.093226 0.756856 0.148 Uiso 0.438(9) 1 calc GR . P A 2
H24E H 1.336436 0.106377 0.823893 0.148 Uiso 0.438(9) 1 calc GR . P A 2
H24F H 1.224759 0.106377 0.738785 0.148 Uiso 0.438(9) 1 calc GR . P A 2
C25' C 1.1843(17) -0.0339(13) 0.8304(11) 0.0991(11) Uani 0.438(9) 1 d D U P A 2
H25D H 1.110917 -0.000129 0.806272 0.149 Uiso 0.438(9) 1 calc GR . P A 2
H25E H 1.235736 -0.019567 0.883268 0.149 Uiso 0.438(9) 1 calc GR . P A 2
H25F H 1.155386 -0.086483 0.827226 0.149 Uiso 0.438(9) 1 calc GR . P A 2
C26A C 1.007(3) -0.2134(19) 0.6792(16) 0.081(3) Uani 0.438(9) 1 d . U P A 2
H26C H 1.064073 -0.191036 0.729005 0.097 Uiso 0.438(9) 1 calc R . P A 2
H26D H 1.059093 -0.235219 0.658249 0.097 Uiso 0.438(9) 1 calc R . P A 2
C27A C 0.920(2) -0.2741(14) 0.6850(13) 0.082(3) Uani 0.438(9) 1 d . U P A 2
H27C H 0.909929 -0.317572 0.651624 0.099 Uiso 0.438(9) 1 calc R . P A 2
H27D H 0.956712 -0.292996 0.737183 0.099 Uiso 0.438(9) 1 calc R . P A 2
C28A C 0.8049(19) -0.2390(14) 0.6632(14) 0.082(3) Uani 0.438(9) 1 d . U P A 2
H28C H 0.804392 -0.215938 0.707395 0.099 Uiso 0.438(9) 1 calc R . P A 2
H28D H 0.736019 -0.277095 0.641402 0.099 Uiso 0.438(9) 1 calc R . P A 2
C29A C 0.783(2) -0.1772(14) 0.6047(14) 0.077(3) Uani 0.438(9) 1 d . U P A 2
H29C H 0.738082 -0.197558 0.552883 0.093 Uiso 0.438(9) 1 calc R . P A 2
H29D H 0.734300 -0.133746 0.608912 0.093 Uiso 0.438(9) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.8167(15) 3_756 ?
Y1 O1 2.274(4) 3_756 ?
Y1 O1 2.269(4) . ?
Y1 O2 2.358(5) . ?
Y1 O3 2.450(5) . ?
Y1 N1 2.367(6) . ?
Y1 C22 2.376(6) . ?
Si1 C22 1.821(8) . ?
Si1 C23 1.891(10) . ?
Si1 C24 1.850(11) . ?
Si1 C25 1.867(11) . ?
Si1 C23' 1.877(12) . ?
Si1 C24' 1.907(13) . ?
Si1 C25' 1.904(12) . ?
O1 C9 1.336(7) . ?
O2 C26 1.49(2) . ?
O2 C29 1.44(2) . ?
O2 C26A 1.45(3) . ?
O2 C29A 1.48(3) . ?
O3 C30 1.46(4) . ?
O3 C30A 1.41(5) . ?
O3 C33 1.45(4) . ?
O3 C33A 1.45(5) . ?
N1 C1 1.389(8) . ?
N1 C8 1.383(8) . ?
N2 C9 1.298(8) . ?
N2 C10 1.424(8) . ?
C1 C2 1.385(9) . ?
C1 C9 1.451(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(10) . ?
C3 C4 1.404(10) . ?
C3 C8 1.408(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(10) . ?
C10 C11 1.408(10) . ?
C10 C15 1.395(10) . ?
C11 C12 1.397(10) . ?
C11 C16 1.503(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(10) . ?
C15 C19 1.513(10) . ?
C16 H16 0.9800 . ?
C16 C17 1.520(11) . ?
C16 C18 1.483(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.529(11) . ?
C19 C21 1.536(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.54(3) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.548(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.62(3) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C32A 1.58(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.55(4) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.47(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.41(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.530(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.558(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C27A 1.51(4) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.36(2) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.51(3) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 Y1 32.81(10) 3_756 3_756 ?
O1 Y1 Y1 32.88(11) . 3_756 ?
O1 Y1 O1 65.70(18) . 3_756 ?
O1 Y1 O2 161.42(16) . . ?
O1 Y1 O2 121.02(18) 3_756 . ?
O1 Y1 O3 81.97(16) 3_756 . ?
O1 Y1 O3 87.66(16) . . ?
O1 Y1 N1 67.97(17) . . ?
O1 Y1 N1 131.64(17) 3_756 . ?
O1 Y1 C22 102.3(3) . . ?
O1 Y1 C22 100.1(3) 3_756 . ?
O2 Y1 Y1 150.53(15) . 3_756 ?
O2 Y1 O3 76.86(18) . . ?
O2 Y1 N1 99.58(19) . . ?
O2 Y1 C22 93.7(3) . . ?
O3 Y1 Y1 83.83(12) . 3_756 ?
N1 Y1 Y1 99.95(14) . 3_756 ?
N1 Y1 O3 83.10(17) . . ?
N1 Y1 C22 102.5(3) . . ?
C22 Y1 Y1 103.4(3) . 3_756 ?
C22 Y1 O3 169.8(3) . . ?
C22 Si1 C23 111.9(6) . . ?
C22 Si1 C24 112.0(6) . . ?
C22 Si1 C25 108.8(6) . . ?
C22 Si1 C23' 120.6(8) . . ?
C22 Si1 C24' 104.7(8) . . ?
C22 Si1 C25' 114.2(7) . . ?
C24 Si1 C23 106.6(6) . . ?
C24 Si1 C25 109.3(6) . . ?
C25 Si1 C23 108.2(6) . . ?
C23' Si1 C24' 106.5(7) . . ?
C23' Si1 C25' 105.5(7) . . ?
C25' Si1 C24' 104.0(7) . . ?
Y1 O1 Y1 114.30(18) . 3_756 ?
C9 O1 Y1 124.6(4) . . ?
C9 O1 Y1 117.3(4) . 3_756 ?
C26 O2 Y1 119.9(10) . . ?
C29 O2 Y1 134.3(8) . . ?
C29 O2 C26 105.7(13) . . ?
C26A O2 Y1 122.6(14) . . ?
C26A O2 C29A 110.8(17) . . ?
C29A O2 Y1 126.4(9) . . ?
C30 O3 Y1 120.3(9) . . ?
C30A O3 Y1 125.0(11) . . ?
C30A O3 C33A 103(2) . . ?
C33 O3 Y1 126.7(13) . . ?
C33 O3 C30 112.5(15) . . ?
C33A O3 Y1 131.0(17) . . ?
C1 N1 Y1 117.3(4) . . ?
C8 N1 Y1 137.9(5) . . ?
C8 N1 C1 104.8(6) . . ?
C9 N2 C10 122.2(6) . . ?
N1 C1 C9 116.5(6) . . ?
C2 C1 N1 111.1(6) . . ?
C2 C1 C9 132.3(7) . . ?
C1 C2 H2 126.4 . . ?
C1 C2 C3 107.1(7) . . ?
C3 C2 H2 126.4 . . ?
C2 C3 C4 135.2(8) . . ?
C2 C3 C8 106.1(6) . . ?
C4 C3 C8 118.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(8) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(9) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.1(8) . . ?
C8 C7 H7 120.4 . . ?
N1 C8 C3 110.8(7) . . ?
N1 C8 C7 128.9(7) . . ?
C7 C8 C3 120.3(7) . . ?
O1 C9 C1 112.9(7) . . ?
N2 C9 O1 115.0(6) . . ?
N2 C9 C1 132.1(7) . . ?
C11 C10 N2 117.8(7) . . ?
C15 C10 N2 121.7(7) . . ?
C15 C10 C11 120.2(7) . . ?
C10 C11 C16 121.0(7) . . ?
C12 C11 C10 119.2(8) . . ?
C12 C11 C16 119.7(8) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(8) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(8) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 118.6(7) . . ?
C10 C15 C19 122.6(7) . . ?
C14 C15 C19 118.7(7) . . ?
C11 C16 H16 106.7 . . ?
C11 C16 C17 113.9(8) . . ?
C17 C16 H16 106.7 . . ?
C18 C16 C11 112.6(8) . . ?
C18 C16 H16 106.7 . . ?
C18 C16 C17 109.7(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 107.8 . . ?
C15 C19 C20 111.6(7) . . ?
C15 C19 C21 111.2(7) . . ?
C20 C19 H19 107.8 . . ?
C20 C19 C21 110.4(7) . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Y1 C22 H22A 103.9 . . ?
Y1 C22 H22B 103.9 . . ?
Si1 C22 Y1 133.2(5) . . ?
Si1 C22 H22A 103.9 . . ?
Si1 C22 H22B 103.9 . . ?
H22A C22 H22B 105.4 . . ?
O3 C30 H30A 111.5 . . ?
O3 C30 H30B 111.5 . . ?
O3 C30 C31 101(2) . . ?
H30A C30 H30B 109.3 . . ?
C31 C30 H30A 111.5 . . ?
C31 C30 H30B 111.5 . . ?
O3 C30A H30C 110.0 . . ?
O3 C30A H30D 110.0 . . ?
O3 C30A C31A 108(3) . . ?
H30C C30A H30D 108.4 . . ?
C31A C30A H30C 110.0 . . ?
C31A C30A H30D 110.0 . . ?
C30 C31 H31A 112.0 . . ?
C30 C31 H31B 112.0 . . ?
C30 C31 C32 99(2) . . ?
H31A C31 H31B 109.7 . . ?
C32 C31 H31A 112.0 . . ?
C32 C31 H31B 112.0 . . ?
C30A C31A H31C 113.3 . . ?
C30A C31A H31D 113.3 . . ?
C30A C31A C32A 92(2) . . ?
H31C C31A H31D 110.6 . . ?
C32A C31A H31C 113.3 . . ?
C32A C31A H31D 113.3 . . ?
C31 C32 H32A 112.1 . . ?
C31 C32 H32B 112.1 . . ?
H32A C32 H32B 109.7 . . ?
C33 C32 C31 98.6(17) . . ?
C33 C32 H32A 112.1 . . ?
C33 C32 H32B 112.1 . . ?
C31A C32A H32C 112.8 . . ?
C31A C32A H32D 112.8 . . ?
H32C C32A H32D 110.2 . . ?
C33A C32A C31A 95(2) . . ?
C33A C32A H32C 112.8 . . ?
C33A C32A H32D 112.8 . . ?
O3 C33 C32 104(2) . . ?
O3 C33 H33A 110.9 . . ?
O3 C33 H33B 110.9 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
O3 C33A C32A 105(3) . . ?
O3 C33A H33C 110.8 . . ?
O3 C33A H33D 110.8 . . ?
C32A C33A H33C 110.8 . . ?
C32A C33A H33D 110.8 . . ?
H33C C33A H33D 108.9 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 O2 110.6(17) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C26 C27 C28 104.0(15) . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
C27 C28 C29 104.3(13) . . ?
H28A C28 H28B 108.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
O2 C29 C28 100.5(13) . . ?
O2 C29 H29A 111.7 . . ?
O2 C29 H29B 111.7 . . ?
C28 C29 H29A 111.7 . . ?
C28 C29 H29B 111.7 . . ?
H29A C29 H29B 109.4 . . ?
Si1 C23' H23D 109.5 . . ?
Si1 C23' H23E 109.5 . . ?
Si1 C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
Si1 C24' H24D 109.5 . . ?
Si1 C24' H24E 109.5 . . ?
Si1 C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
Si1 C25' H25D 109.5 . . ?
Si1 C25' H25E 109.5 . . ?
Si1 C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
O2 C26A H26C 111.0 . . ?
O2 C26A H26D 111.0 . . ?
O2 C26A C27A 104(2) . . ?
H26C C26A H26D 109.0 . . ?
C27A C26A H26C 111.0 . . ?
C27A C26A H26D 111.0 . . ?
C26A C27A H27C 110.5 . . ?
C26A C27A H27D 110.5 . . ?
H27C C27A H27D 108.7 . . ?
C28A C27A C26A 106(2) . . ?
C28A C27A H27C 110.5 . . ?
C28A C27A H27D 110.5 . . ?
C27A C28A H28C 109.7 . . ?
C27A C28A H28D 109.7 . . ?
C27A C28A C29A 110(2) . . ?
H28C C28A H28D 108.2 . . ?
C29A C28A H28C 109.7 . . ?
C29A C28A H28D 109.7 . . ?
O2 C29A C28A 100.2(15) . . ?
O2 C29A H29C 111.7 . . ?
O2 C29A H29D 111.7 . . ?
C28A C29A H29C 111.7 . . ?
C28A C29A H29D 111.7 . . ?
H29C C29A H29D 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
Y1 O1 C9 N2 -170.3(4) . . . . ?
Y1 O1 C9 N2 -13.5(8) 3_756 . . . ?
Y1 O1 C9 C1 10.2(8) . . . . ?
Y1 O1 C9 C1 167.0(4) 3_756 . . . ?
Y1 O2 C26 C27 -153.3(12) . . . . ?
Y1 O2 C29 C28 139.8(10) . . . . ?
Y1 O2 C26A C27A -172.6(12) . . . . ?
Y1 O2 C29A C28A -171.0(13) . . . . ?
Y1 O3 C30 C31 163.1(11) . . . . ?
Y1 O3 C30A C31A -160.3(16) . . . . ?
Y1 O3 C33 C32 164.7(12) . . . . ?
Y1 O3 C33A C32A -161.2(13) . . . . ?
Y1 N1 C1 C2 176.2(5) . . . . ?
Y1 N1 C1 C9 -1.5(8) . . . . ?
Y1 N1 C8 C3 -175.2(5) . . . . ?
Y1 N1 C8 C7 7.1(13) . . . . ?
O2 C26 C27 C28 2(2) . . . . ?
O2 C26A C27A C28A -20(3) . . . . ?
O3 C30 C31 C32 44(2) . . . . ?
O3 C30A C31A C32A -42(3) . . . . ?
N1 C1 C2 C3 0.5(9) . . . . ?
N1 C1 C9 O1 -5.0(9) . . . . ?
N1 C1 C9 N2 175.7(7) . . . . ?
N2 C10 C11 C12 177.6(7) . . . . ?
N2 C10 C11 C16 -5.1(12) . . . . ?
N2 C10 C15 C14 -176.2(7) . . . . ?
N2 C10 C15 C19 2.0(12) . . . . ?
C1 N1 C8 C3 1.4(8) . . . . ?
C1 N1 C8 C7 -176.4(8) . . . . ?
C1 C2 C3 C4 177.8(8) . . . . ?
C1 C2 C3 C8 0.3(8) . . . . ?
C2 C1 C9 O1 177.8(7) . . . . ?
C2 C1 C9 N2 -1.5(14) . . . . ?
C2 C3 C4 C5 -176.0(8) . . . . ?
C2 C3 C8 N1 -1.1(9) . . . . ?
C2 C3 C8 C7 176.9(7) . . . . ?
C3 C4 C5 C6 -1.2(12) . . . . ?
C4 C3 C8 N1 -179.1(6) . . . . ?
C4 C3 C8 C7 -1.1(11) . . . . ?
C4 C5 C6 C7 1.0(13) . . . . ?
C5 C6 C7 C8 -0.8(13) . . . . ?
C6 C7 C8 N1 178.4(7) . . . . ?
C6 C7 C8 C3 0.8(12) . . . . ?
C8 N1 C1 C2 -1.2(8) . . . . ?
C8 N1 C1 C9 -178.9(6) . . . . ?
C8 C3 C4 C5 1.2(11) . . . . ?
C9 N2 C10 C11 104.7(8) . . . . ?
C9 N2 C10 C15 -81.4(10) . . . . ?
C9 C1 C2 C3 177.8(8) . . . . ?
C10 N2 C9 O1 179.3(6) . . . . ?
C10 N2 C9 C1 -1.4(12) . . . . ?
C10 C11 C12 C13 -2.4(13) . . . . ?
C10 C11 C16 C17 143.4(9) . . . . ?
C10 C11 C16 C18 -90.8(10) . . . . ?
C10 C15 C19 C20 -117.2(8) . . . . ?
C10 C15 C19 C21 119.0(8) . . . . ?
C11 C10 C15 C14 -2.4(12) . . . . ?
C11 C10 C15 C19 175.9(7) . . . . ?
C11 C12 C13 C14 0.0(14) . . . . ?
C12 C11 C16 C17 -39.3(12) . . . . ?
C12 C11 C16 C18 86.4(10) . . . . ?
C12 C13 C14 C15 1.2(14) . . . . ?
C13 C14 C15 C10 0.0(12) . . . . ?
C13 C14 C15 C19 -178.3(8) . . . . ?
C14 C15 C19 C20 61.0(10) . . . . ?
C14 C15 C19 C21 -62.8(10) . . . . ?
C15 C10 C11 C12 3.6(12) . . . . ?
C15 C10 C11 C16 -179.2(7) . . . . ?
C16 C11 C12 C13 -179.7(8) . . . . ?
C30 O3 C33 C32 -7(3) . . . . ?
C30 C31 C32 C33 -47(3) . . . . ?
C30A O3 C33A C32A 28(3) . . . . ?
C30A C31A C32A C33A 55(3) . . . . ?
C31 C32 C33 O3 34(3) . . . . ?
C31A C32A C33A O3 -54(3) . . . . ?
C33 O3 C30 C31 -25(2) . . . . ?
C33A O3 C30A C31A 11(3) . . . . ?
C23 Si1 C22 Y1 -168.5(8) . . . . ?
C24 Si1 C22 Y1 -48.9(10) . . . . ?
C25 Si1 C22 Y1 71.9(9) . . . . ?
C26 O2 C29 C28 -36.0(15) . . . . ?
C26 C27 C28 C29 -24(2) . . . . ?
C27 C28 C29 O2 37.1(17) . . . . ?
C29 O2 C26 C27 23.2(18) . . . . ?
C23' Si1 C22 Y1 163.4(9) . . . . ?
C24' Si1 C22 Y1 -76.9(10) . . . . ?
C25' Si1 C22 Y1 36.1(11) . . . . ?
C26A O2 C29A C28A 15(2) . . . . ?
C26A C27A C28A C29A 31(3) . . . . ?
C27A C28A C29A O2 -29(3) . . . . ?
C29A O2 C26A C27A 2(2) . . . . ?

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

data_1cc
_database_code_depnum_ccdc_archive 'CCDC 1574050'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H92 N6 O6 Y2'
_chemical_formula_sum            'C66 H92 N6 O6 Y2'
_chemical_formula_weight         1243.27
_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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4194(11)
_cell_length_b                   15.3671(15)
_cell_length_c                   18.6412(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.1120(10)
_cell_angle_gamma                90
_cell_volume                     3271.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32723
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.450
_diffrn_reflns_theta_min         1.717
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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                4573
_reflns_number_total             6048
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.391
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     729
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.085
_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)+(0.0489P)²+1.1006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C27
 1.5 with sigma of 0.02
 C28-C29
 1.5 with sigma of 0.02
 C32-C33
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C27A \\sim C28 \\sim C28A \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim C32A: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C29) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=
 Sof(H28D)=Sof(H29C)=Sof(H29D)=Sof(H31C)=Sof(H31D)=Sof(H33C)=Sof(H33D)=
 Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H29A)=Sof(H29B)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H33A)=
 Sof(H33B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C26(H26A,H26B), C26(H26C,H26D), C27(H27A,H27B), C27A(H27C,
 H27D), C28(H28A,H28B), C28A(H28C,H28D), C29(H29A,H29B), C29(H29C,H29D),
 C30(H30A,H30B), C31(H31A,H31B), C31(H31C,H31D), C32(H32A,H32B), C33(H33A,H33B),
  C33(H33C,H33D), C32A(H32C,H32D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C24(H24)
5.d X=CH2 refined with riding coordinates:
 C25(H25A,H25B)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_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
Y1 Y 0.44296(2) 0.43200(2) 0.58048(2) 0.04194(10) Uani 1 1 d . . . . .
O1 O 0.54045(17) 0.55252(11) 0.54036(9) 0.0522(5) Uani 1 1 d . . . . .
O2 O 0.63407(17) 0.36601(16) 0.59652(11) 0.0724(6) Uani 1 1 d . U . . .
O3 O 0.39941(18) 0.29869(12) 0.64216(10) 0.0637(5) Uani 1 1 d . . . . .
N1 N 0.50236(19) 0.52717(15) 0.67560(11) 0.0496(5) Uani 1 1 d . . . . .
N2 N 0.59279(19) 0.69044(14) 0.54382(11) 0.0481(5) Uani 1 1 d . . . . .
N3 N 0.2639(2) 0.47532(16) 0.59639(13) 0.0586(6) Uani 1 1 d . . . . .
C1 C 0.5492(2) 0.60694(18) 0.65660(13) 0.0501(6) Uani 1 1 d . U . . .
C2 C 0.5740(3) 0.6576(2) 0.71548(14) 0.0648(7) Uani 1 1 d . U . . .
H2 H 0.606528 0.713078 0.715378 0.078 Uiso 1 1 calc R . . . .
C3 C 0.5402(3) 0.6088(2) 0.77601(14) 0.0606(7) Uani 1 1 d . U . . .
C4 C 0.5422(3) 0.6226(2) 0.85053(16) 0.0801(9) Uani 1 1 d . U . . .
H4 H 0.574320 0.673256 0.869436 0.096 Uiso 1 1 calc R . . . .
C5 C 0.4963(4) 0.5604(2) 0.89500(17) 0.0793(9) Uani 1 1 d . U . . .
H5 H 0.496884 0.569515 0.944316 0.095 Uiso 1 1 calc R . . . .
C6 C 0.4492(3) 0.4846(2) 0.86795(16) 0.0722(9) Uani 1 1 d . U . . .
H6 H 0.416759 0.444260 0.899319 0.087 Uiso 1 1 calc R . . . .
C7 C 0.4492(3) 0.4674(2) 0.79560(15) 0.0628(7) Uani 1 1 d . U . . .
H7 H 0.419239 0.415268 0.778046 0.075 Uiso 1 1 calc R . . . .
C8 C 0.4950(2) 0.52962(19) 0.74911(13) 0.0517(6) Uani 1 1 d . U . . .
C9 C 0.5642(2) 0.62228(17) 0.57930(13) 0.0470(6) Uani 1 1 d . U . . .
C10 C 0.6161(3) 0.77276(18) 0.57641(14) 0.0545(7) Uani 1 1 d . U . . .
C11 C 0.7303(3) 0.7954(2) 0.59723(15) 0.0619(7) Uani 1 1 d . U . . .
C12 C 0.7505(3) 0.8804(2) 0.62119(18) 0.0787(9) Uani 1 1 d . U . . .
H12 H 0.825703 0.896536 0.635024 0.094 Uiso 1 1 calc R . . . .
C13 C 0.6634(4) 0.9393(2) 0.6246(2) 0.0861(10) Uani 1 1 d . U . . .
H13 H 0.679306 0.995386 0.640664 0.103 Uiso 1 1 calc R . . . .
C14 C 0.5517(4) 0.9174(2) 0.6048(2) 0.0823(10) Uani 1 1 d . U . . .
H14 H 0.492727 0.959050 0.607744 0.099 Uiso 1 1 calc R . . . .
C15 C 0.5244(3) 0.8341(2) 0.58036(16) 0.0644(7) Uani 1 1 d . U . . .
C16 C 0.8308(3) 0.7321(2) 0.59410(17) 0.0724(8) Uani 1 1 d . U . . .
H16 H 0.799279 0.675454 0.579611 0.087 Uiso 1 1 calc R . . . .
C17 C 0.8903(4) 0.7207(3) 0.6677(2) 0.1114(14) Uani 1 1 d . U . . .
H17A H 0.921711 0.775501 0.683313 0.167 Uiso 1 1 calc GR . . . .
H17B H 0.952514 0.678955 0.663808 0.167 Uiso 1 1 calc GR . . . .
H17C H 0.833810 0.700524 0.701986 0.167 Uiso 1 1 calc GR . . . .
C18 C 0.9222(3) 0.7588(3) 0.5390(2) 0.1011(12) Uani 1 1 d . U . . .
H18A H 0.884760 0.768950 0.493586 0.152 Uiso 1 1 calc GR . . . .
H18B H 0.979102 0.713249 0.533995 0.152 Uiso 1 1 calc GR . . . .
H18C H 0.960463 0.811177 0.554586 0.152 Uiso 1 1 calc GR . . . .
C19 C 0.3997(3) 0.8112(2) 0.56135(18) 0.0739(9) Uani 1 1 d . U . . .
H19 H 0.401894 0.756296 0.534605 0.089 Uiso 1 1 calc R . . . .
C20 C 0.3263(4) 0.7956(3) 0.6284(2) 0.1027(13) Uani 1 1 d . U . . .
H20A H 0.361862 0.750716 0.656856 0.154 Uiso 1 1 calc GR . . . .
H20B H 0.248824 0.777955 0.614612 0.154 Uiso 1 1 calc GR . . . .
H20C H 0.322046 0.848339 0.655856 0.154 Uiso 1 1 calc GR . . . .
C21 C 0.3400(4) 0.8776(3) 0.5140(2) 0.1054(13) Uani 1 1 d . U . . .
H21A H 0.329839 0.930831 0.540257 0.158 Uiso 1 1 calc GR . . . .
H21B H 0.264833 0.855834 0.499384 0.158 Uiso 1 1 calc GR . . . .
H21C H 0.387227 0.888317 0.472442 0.158 Uiso 1 1 calc GR . . . .
C22 C 0.1733(3) 0.4245(3) 0.5632(2) 0.0884(11) Uani 1 1 d . U . . .
H22A H 0.122714 0.401235 0.599551 0.133 Uiso 1 1 calc GR . . . .
H22B H 0.207855 0.377683 0.536605 0.133 Uiso 1 1 calc GR . . . .
H22C H 0.128614 0.460753 0.531352 0.133 Uiso 1 1 calc GR . . . .
C23 C 0.2139(3) 0.5452(2) 0.6384(2) 0.0778(10) Uani 1 1 d . U . . .
H23A H 0.157597 0.576504 0.609181 0.093 Uiso 1 1 calc R . . . .
H23B H 0.275502 0.585569 0.651701 0.093 Uiso 1 1 calc R . . . .
C24 C 0.1552(4) 0.5143(3) 0.7041(2) 0.0914(11) Uani 1 1 d . U . . .
H24 H 0.203388 0.496243 0.741531 0.110 Uiso 1 1 calc R . . . .
C25 C 0.0453(5) 0.5098(4) 0.7146(3) 0.1321(17) Uani 1 1 d . U . . .
H25A H -0.006497 0.527069 0.678757 0.159 Uiso 1 1 calc R . . . .
H25B H 0.016753 0.489249 0.758107 0.159 Uiso 1 1 calc R . . . .
C26 C 0.6804(4) 0.3464(3) 0.6665(2) 0.1059(12) Uani 1 1 d D U . . .
H26A H 0.623653 0.360146 0.703428 0.127 Uiso 0.658(7) 1 calc R . P A 1
H26B H 0.700638 0.285209 0.670055 0.127 Uiso 0.658(7) 1 calc R . P A 1
H26C H 0.660968 0.392834 0.699582 0.127 Uiso 0.342(7) 1 calc R . P A 2
H26D H 0.645809 0.292889 0.684226 0.127 Uiso 0.342(7) 1 calc R . P A 2
C27 C 0.7818(7) 0.3993(7) 0.6736(4) 0.1080(19) Uani 0.658(7) 1 d D U P A 1
H27A H 0.844175 0.367083 0.697020 0.130 Uiso 0.658(7) 1 calc R . P A 1
H27B H 0.764417 0.450513 0.702052 0.130 Uiso 0.658(7) 1 calc R . P A 1
C27A C 0.8032(11) 0.3371(12) 0.6622(7) 0.101(2) Uani 0.342(7) 1 d . U P A 2
H27C H 0.826594 0.279317 0.677609 0.121 Uiso 0.342(7) 1 calc R . P A 2
H27D H 0.841763 0.379603 0.692580 0.121 Uiso 0.342(7) 1 calc R . P A 2
C28 C 0.8170(6) 0.4245(6) 0.6002(3) 0.1039(18) Uani 0.658(7) 1 d D U P A 1
H28A H 0.896422 0.405560 0.590455 0.125 Uiso 0.658(7) 1 calc R . P A 1
H28B H 0.812954 0.487141 0.594383 0.125 Uiso 0.658(7) 1 calc R . P A 1
C28A C 0.8346(10) 0.3509(12) 0.5871(7) 0.102(2) Uani 0.342(7) 1 d . U P A 2
H28C H 0.896225 0.394154 0.583523 0.123 Uiso 0.342(7) 1 calc R . P A 2
H28D H 0.862485 0.297087 0.566016 0.123 Uiso 0.342(7) 1 calc R . P A 2
C29 C 0.7322(3) 0.3802(3) 0.55085(18) 0.0834(10) Uani 1 1 d D U . . .
H29A H 0.711769 0.417100 0.510536 0.100 Uiso 0.658(7) 1 calc R . P A 1
H29B H 0.763576 0.325628 0.533065 0.100 Uiso 0.658(7) 1 calc R . P A 1
H29C H 0.722190 0.348282 0.506345 0.100 Uiso 0.342(7) 1 calc R . P A 2
H29D H 0.739152 0.441556 0.539580 0.100 Uiso 0.342(7) 1 calc R . P A 2
C30 C 0.4405(4) 0.2136(2) 0.6218(2) 0.0871(10) Uani 1 1 d . U . . .
H30A H 0.499593 0.193182 0.655224 0.104 Uiso 1 1 calc R . . . .
H30B H 0.474141 0.215044 0.574065 0.104 Uiso 1 1 calc R . . . .
C31 C 0.3389(4) 0.1571(3) 0.6233(3) 0.1161(14) Uani 1 1 d . U . . .
H31A H 0.358371 0.102250 0.646162 0.139 Uiso 0.658(7) 1 calc R . P A 1
H31B H 0.312118 0.145180 0.574841 0.139 Uiso 0.658(7) 1 calc R . P A 1
H31C H 0.360216 0.096150 0.627136 0.139 Uiso 0.342(7) 1 calc R . P A 2
H31D H 0.288288 0.165677 0.582023 0.139 Uiso 0.342(7) 1 calc R . P A 2
C32 C 0.2444(7) 0.2035(5) 0.6652(4) 0.0909(19) Uani 0.658(7) 1 d D U P A 1
H32A H 0.178353 0.218053 0.634637 0.109 Uiso 0.658(7) 1 calc R . P A 1
H32B H 0.217086 0.168103 0.704870 0.109 Uiso 0.658(7) 1 calc R . P A 1
C33 C 0.3038(3) 0.2824(2) 0.6911(2) 0.0866(11) Uani 1 1 d D U . . .
H33A H 0.250073 0.331231 0.691477 0.104 Uiso 0.658(7) 1 calc R . P A 1
H33B H 0.333287 0.273552 0.739384 0.104 Uiso 0.658(7) 1 calc R . P A 1
H33C H 0.323523 0.304260 0.738397 0.104 Uiso 0.342(7) 1 calc R . P A 2
H33D H 0.233948 0.312209 0.674578 0.104 Uiso 0.342(7) 1 calc R . P A 2
C32A C 0.2830(16) 0.1931(10) 0.6945(9) 0.099(3) Uani 0.342(7) 1 d . U P A 2
H32C H 0.199661 0.180917 0.696148 0.119 Uiso 0.342(7) 1 calc R . P A 2
H32D H 0.320227 0.167632 0.736338 0.119 Uiso 0.342(7) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.8836(5) 3_666 ?
Y1 O1 2.2733(17) 3_666 ?
Y1 O1 2.2874(17) . ?
Y1 O2 2.424(2) . ?
Y1 O3 2.4017(18) . ?
Y1 N1 2.396(2) . ?
Y1 N3 2.171(2) . ?
O1 C9 1.322(3) . ?
O2 C26 1.438(4) . ?
O2 C29 1.425(4) . ?
O3 C30 1.441(4) . ?
O3 C33 1.446(3) . ?
N1 C1 1.384(3) . ?
N1 C8 1.374(3) . ?
N2 C9 1.281(3) . ?
N2 C10 1.428(3) . ?
N3 C22 1.435(4) . ?
N3 C23 1.448(4) . ?
C1 C2 1.375(4) . ?
C1 C9 1.471(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.409(4) . ?
C3 C4 1.405(4) . ?
C3 C8 1.414(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(4) . ?
C10 C11 1.404(4) . ?
C10 C15 1.411(4) . ?
C11 C12 1.399(4) . ?
C11 C16 1.505(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.346(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(4) . ?
C15 C19 1.508(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.541(5) . ?
C16 C18 1.523(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.525(5) . ?
C19 C21 1.511(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.474(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.273(6) . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 C27 1.421(7) . ?
C26 C27A 1.412(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.479(9) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.461(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.499(7) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29 1.423(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.449(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 C32 1.512(9) . ?
C31 C32A 1.575(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.470(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 C32A 1.394(16) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 Y1 31.73(4) 3_666 3_666 ?
O1 Y1 Y1 31.51(4) . 3_666 ?
O1 Y1 O1 63.24(7) 3_666 . ?
O1 Y1 O2 95.12(7) 3_666 . ?
O1 Y1 O2 86.59(7) . . ?
O1 Y1 O3 125.55(6) 3_666 . ?
O1 Y1 O3 161.54(7) . . ?
O1 Y1 N1 130.21(7) 3_666 . ?
O1 Y1 N1 67.07(7) . . ?
O2 Y1 Y1 90.99(5) . 3_666 ?
O3 Y1 Y1 154.02(5) . 3_666 ?
O3 Y1 O2 76.78(7) . . ?
N1 Y1 Y1 98.53(5) . 3_666 ?
N1 Y1 O2 84.87(8) . . ?
N1 Y1 O3 103.00(7) . . ?
N3 Y1 Y1 104.95(6) . 3_666 ?
N3 Y1 O1 100.58(8) . 3_666 ?
N3 Y1 O1 104.80(8) . . ?
N3 Y1 O2 163.55(8) . . ?
N3 Y1 O3 90.01(8) . . ?
N3 Y1 N1 88.68(8) . . ?
Y1 O1 Y1 116.76(7) 3_666 . ?
C9 O1 Y1 125.19(15) . . ?
C9 O1 Y1 116.21(15) . 3_666 ?
C26 O2 Y1 121.9(2) . . ?
C29 O2 Y1 124.83(19) . . ?
C29 O2 C26 106.6(2) . . ?
C30 O3 Y1 125.48(17) . . ?
C30 O3 C33 104.8(2) . . ?
C33 O3 Y1 127.40(19) . . ?
C1 N1 Y1 117.42(15) . . ?
C8 N1 Y1 137.51(19) . . ?
C8 N1 C1 104.8(2) . . ?
C9 N2 C10 123.5(2) . . ?
C22 N3 Y1 116.9(2) . . ?
C22 N3 C23 110.6(3) . . ?
C23 N3 Y1 132.4(2) . . ?
N1 C1 C9 116.0(2) . . ?
C2 C1 N1 112.1(2) . . ?
C2 C1 C9 131.9(3) . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.4(3) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 C8 105.9(2) . . ?
C4 C3 C2 135.1(3) . . ?
C4 C3 C8 119.0(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
N1 C8 C3 110.8(2) . . ?
N1 C8 C7 128.7(3) . . ?
C7 C8 C3 120.5(3) . . ?
O1 C9 C1 112.6(2) . . ?
N2 C9 O1 115.6(2) . . ?
N2 C9 C1 131.8(2) . . ?
C11 C10 N2 120.6(3) . . ?
C11 C10 C15 120.6(3) . . ?
C15 C10 N2 118.5(3) . . ?
C10 C11 C16 122.5(3) . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 C16 119.4(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C19 122.1(3) . . ?
C14 C15 C10 117.8(3) . . ?
C14 C15 C19 120.1(3) . . ?
C11 C16 H16 107.8 . . ?
C11 C16 C17 112.0(3) . . ?
C11 C16 C18 112.1(3) . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C18 C16 C17 109.3(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 107.2 . . ?
C15 C19 C20 111.4(3) . . ?
C15 C19 C21 113.8(3) . . ?
C20 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C21 C19 C20 109.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.0 . . ?
N3 C23 H23B 109.0 . . ?
N3 C23 C24 113.0(3) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24 116.8 . . ?
C25 C24 C23 126.5(5) . . ?
C25 C24 H24 116.8 . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
O2 C26 H26A 110.7 . . ?
O2 C26 H26B 110.7 . . ?
O2 C26 H26C 109.8 . . ?
O2 C26 H26D 109.8 . . ?
H26A C26 H26B 108.8 . . ?
H26C C26 H26D 108.2 . . ?
C27 C26 O2 105.3(4) . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C27A C26 O2 109.5(6) . . ?
C27A C26 H26C 109.8 . . ?
C27A C26 H26D 109.8 . . ?
C26 C27 H27A 110.4 . . ?
C26 C27 H27B 110.4 . . ?
C26 C27 C28 106.6(5) . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C26 C27A H27C 110.4 . . ?
C26 C27A H27D 110.4 . . ?
C26 C27A C28A 106.6(9) . . ?
H27C C27A H27D 108.6 . . ?
C28A C27A H27C 110.4 . . ?
C28A C27A H27D 110.4 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C27 C28 C29 105.8(5) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
C27A C28A H28C 110.2 . . ?
C27A C28A H28D 110.2 . . ?
H28C C28A H28D 108.5 . . ?
C29 C28A C27A 107.3(9) . . ?
C29 C28A H28C 110.2 . . ?
C29 C28A H28D 110.2 . . ?
O2 C29 C28 102.1(4) . . ?
O2 C29 H29A 111.3 . . ?
O2 C29 H29B 111.3 . . ?
O2 C29 H29C 110.0 . . ?
O2 C29 H29D 110.0 . . ?
C28 C29 H29A 111.3 . . ?
C28 C29 H29B 111.3 . . ?
C28A C29 O2 108.3(5) . . ?
C28A C29 H29C 110.0 . . ?
C28A C29 H29D 110.0 . . ?
H29A C29 H29B 109.2 . . ?
H29C C29 H29D 108.4 . . ?
O3 C30 H30A 110.5 . . ?
O3 C30 H30B 110.5 . . ?
O3 C30 C31 106.1(3) . . ?
H30A C30 H30B 108.7 . . ?
C31 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
C30 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
C30 C31 H31C 112.3 . . ?
C30 C31 H31D 112.3 . . ?
C30 C31 C32 107.4(4) . . ?
C30 C31 C32A 97.6(7) . . ?
H31A C31 H31B 108.5 . . ?
H31C C31 H31D 109.8 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C32A C31 H31C 112.3 . . ?
C32A C31 H31D 112.3 . . ?
C31 C32 H32A 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 C31 103.2(5) . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
O3 C33 C32 106.5(4) . . ?
O3 C33 H33A 110.4 . . ?
O3 C33 H33B 110.4 . . ?
O3 C33 H33C 109.8 . . ?
O3 C33 H33D 109.8 . . ?
C32 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
H33C C33 H33D 108.3 . . ?
C32A C33 O3 109.2(7) . . ?
C32A C33 H33C 109.8 . . ?
C32A C33 H33D 109.8 . . ?
C31 C32A H32C 111.0 . . ?
C31 C32A H32D 111.0 . . ?
C33 C32A C31 103.8(9) . . ?
C33 C32A H32C 111.0 . . ?
C33 C32A H32D 111.0 . . ?
H32C C32A H32D 109.0 . . ?

_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_1b
_database_code_depnum_ccdc_archive 'CCDC 1574046'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H98 Dy2 N4 O6 Si2'
_chemical_formula_sum            'C66 H98 Dy2 N4 O6 Si2'
_chemical_formula_weight         1424.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8533(6)
_cell_length_b                   17.2333(9)
_cell_length_c                   17.5236(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.1180(10)
_cell_angle_gamma                90
_cell_volume                     3552.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.299
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.635
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39805
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.664
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6265
_reflns_number_total             8098
_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       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'SAINT v7.34A (Bruker, 200?)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     842
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.117
_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)+(0.0733P)²+5.4984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C31 \\sim C30-C31A
 with sigma of 0.02
 C32-C31 \\sim C32-C31A
 with sigma of 0.02
3. Rigid bond restraints
 O2, O3, Si1, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
O2 \\sim O3 \\sim Si1 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C31A: within 3.8A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(Si1) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Sof(H30C)=Sof(H30D)=Sof(H32C)=Sof(H32D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H32A)=Sof(H32B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C30(H30C,H30D), C31(H31A,H31B), C32(H32A,H32B),
 C32(H32C,H32D), C33(H33A,H33B), C31A(H31C,H31D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
C1 C 0.6982(4) 0.1244(3) 0.0862(3) 0.0518(8) Uani 1 1 d . U . . .
C2 C 0.7803(5) 0.1779(3) 0.1118(3) 0.0553(8) Uani 1 1 d . U . . .
H2 H 0.784333 0.229049 0.095345 0.066 Uiso 1 1 calc R . . . .
C3 C 0.8571(5) 0.1404(3) 0.1676(3) 0.0535(9) Uani 1 1 d . U . . .
C4 C 0.9568(5) 0.1635(4) 0.2156(3) 0.0582(9) Uani 1 1 d . U . . .
H4 H 0.986586 0.213039 0.211588 0.070 Uiso 1 1 calc R . . . .
C5 C 1.0076(5) 0.1121(4) 0.2674(4) 0.0645(10) Uani 1 1 d . U . . .
H5 H 1.071514 0.127281 0.300242 0.077 Uiso 1 1 calc R . . . .
C6 C 0.9660(6) 0.0370(4) 0.2723(4) 0.0684(11) Uani 1 1 d . U . . .
H6 H 1.003415 0.002646 0.307752 0.082 Uiso 1 1 calc R . . . .
C7 C 0.8713(5) 0.0128(4) 0.2262(4) 0.0650(9) Uani 1 1 d . U . . .
H7 H 0.844266 -0.037568 0.230193 0.078 Uiso 1 1 calc R . . . .
C8 C 0.8156(5) 0.0644(3) 0.1732(4) 0.0558(9) Uani 1 1 d . U . . .
C9 C 0.5985(4) 0.1290(3) 0.0277(3) 0.0506(8) Uani 1 1 d . U . . .
C10 C 0.6148(5) 0.2570(3) -0.0209(4) 0.0579(8) Uani 1 1 d . U . . .
C11 C 0.7081(5) 0.2679(3) -0.0610(4) 0.0570(8) Uani 1 1 d . U . . .
C12 C 0.7536(5) 0.3426(3) -0.0645(4) 0.0632(10) Uani 1 1 d . U . . .
H12 H 0.815321 0.350662 -0.091465 0.076 Uiso 1 1 calc R . . . .
C13 C 0.7094(6) 0.4029(4) -0.0295(4) 0.0669(10) Uani 1 1 d . U . . .
H13 H 0.741884 0.451850 -0.031606 0.080 Uiso 1 1 calc R . . . .
C14 C 0.6164(6) 0.3926(4) 0.0095(4) 0.0674(10) Uani 1 1 d . U . . .
H14 H 0.586726 0.434825 0.033446 0.081 Uiso 1 1 calc R . . . .
C15 C 0.5665(5) 0.3200(3) 0.0135(4) 0.0609(9) Uani 1 1 d . U . . .
C16 C 0.7600(5) 0.2023(3) -0.1032(4) 0.0587(9) Uani 1 1 d . U . . .
H16 H 0.716973 0.154914 -0.095624 0.070 Uiso 1 1 calc R . . . .
C17 C 0.7502(6) 0.2178(4) -0.1889(4) 0.0793(16) Uani 1 1 d . U . . .
H17A H 0.674643 0.235250 -0.206864 0.119 Uiso 1 1 calc GR . . . .
H17B H 0.765772 0.170924 -0.215352 0.119 Uiso 1 1 calc GR . . . .
H17C H 0.803980 0.257027 -0.198906 0.119 Uiso 1 1 calc GR . . . .
C18 C 0.8828(5) 0.1870(4) -0.0733(4) 0.0746(14) Uani 1 1 d . U . . .
H18A H 0.926428 0.233323 -0.077772 0.112 Uiso 1 1 calc GR . . . .
H18B H 0.911607 0.146214 -0.102794 0.112 Uiso 1 1 calc GR . . . .
H18C H 0.888452 0.171707 -0.020277 0.112 Uiso 1 1 calc GR . . . .
C19 C 0.4655(6) 0.3102(4) 0.0567(4) 0.0678(10) Uani 1 1 d . U . . .
H19 H 0.424502 0.264192 0.035147 0.081 Uiso 1 1 calc R . . . .
C20 C 0.3799(7) 0.3779(5) 0.0477(5) 0.0887(17) Uani 1 1 d . U . . .
H20A H 0.414211 0.423199 0.072711 0.133 Uiso 1 1 calc GR . . . .
H20B H 0.313396 0.364073 0.070846 0.133 Uiso 1 1 calc GR . . . .
H20C H 0.358860 0.388667 -0.005886 0.133 Uiso 1 1 calc GR . . . .
C21 C 0.5012(7) 0.2933(5) 0.1408(5) 0.0870(16) Uani 1 1 d . U . . .
H21A H 0.540419 0.244484 0.145869 0.131 Uiso 1 1 calc GR . . . .
H21B H 0.435077 0.290954 0.167292 0.131 Uiso 1 1 calc GR . . . .
H21C H 0.550753 0.333723 0.162644 0.131 Uiso 1 1 calc GR . . . .
C22 C 0.4769(8) -0.0600(5) 0.1826(5) 0.0929(8) Uani 1 1 d . U . . .
H22A H 0.405392 -0.037063 0.160680 0.111 Uiso 1 1 calc R . . . .
H22B H 0.461768 -0.115127 0.186365 0.111 Uiso 1 1 calc R . . . .
C23 C 0.6222(8) -0.0643(6) 0.3321(5) 0.1041(11) Uani 1 1 d . U . . .
H23A H 0.671208 -0.081704 0.295868 0.156 Uiso 1 1 calc GR . . . .
H23B H 0.604620 -0.107084 0.363653 0.156 Uiso 1 1 calc GR . . . .
H23C H 0.659810 -0.024398 0.363967 0.156 Uiso 1 1 calc GR . . . .
C24 C 0.3717(8) -0.0453(5) 0.3377(5) 0.1006(10) Uani 1 1 d . U . . .
H24A H 0.301842 -0.033542 0.305987 0.151 Uiso 1 1 calc GR . . . .
H24B H 0.378820 -0.012877 0.382586 0.151 Uiso 1 1 calc GR . . . .
H24C H 0.371758 -0.098769 0.352911 0.151 Uiso 1 1 calc GR . . . .
C25 C 0.5112(8) 0.0767(6) 0.2844(5) 0.1016(10) Uani 1 1 d . U . . .
H25A H 0.569155 0.091537 0.253576 0.152 Uiso 1 1 calc GR . . . .
H25B H 0.532546 0.093227 0.336512 0.152 Uiso 1 1 calc GR . . . .
H25C H 0.440552 0.100731 0.264489 0.152 Uiso 1 1 calc GR . . . .
C26 C 0.8204(6) -0.0192(5) -0.0299(5) 0.0789(8) Uani 1 1 d . U . . .
H26A H 0.876665 -0.018164 0.015286 0.095 Uiso 1 1 calc R . . . .
H26B H 0.794892 0.033441 -0.041430 0.095 Uiso 1 1 calc R . . . .
C27 C 0.8686(7) -0.0518(4) -0.0941(5) 0.0813(8) Uani 1 1 d . U . . .
H27A H 0.946503 -0.067581 -0.078129 0.098 Uiso 1 1 calc R . . . .
H27B H 0.868708 -0.013340 -0.134464 0.098 Uiso 1 1 calc R . . . .
C28 C 0.8016(6) -0.1182(5) -0.1224(5) 0.0818(8) Uani 1 1 d . U . . .
H28A H 0.846793 -0.165180 -0.115926 0.098 Uiso 1 1 calc R . . . .
H28B H 0.774625 -0.111862 -0.176645 0.098 Uiso 1 1 calc R . . . .
C29 C 0.7061(6) -0.1225(5) -0.0777(5) 0.0802(8) Uani 1 1 d . U . . .
H29A H 0.635710 -0.110359 -0.109891 0.096 Uiso 1 1 calc R . . . .
H29B H 0.700027 -0.174332 -0.057071 0.096 Uiso 1 1 calc R . . . .
C30 C 0.8281(6) -0.1762(4) 0.1204(5) 0.0798(8) Uani 1 1 d D U . . .
H30A H 0.879343 -0.160499 0.165227 0.096 Uiso 0.640(18) 1 calc R . P A 1
H30B H 0.851530 -0.151609 0.075146 0.096 Uiso 0.640(18) 1 calc R . P A 1
H30C H 0.837141 -0.179913 0.066266 0.096 Uiso 0.360(18) 1 calc R . P A 2
H30D H 0.878854 -0.136161 0.143395 0.096 Uiso 0.360(18) 1 calc R . P A 2
C31 C 0.8259(11) -0.2618(6) 0.1122(9) 0.0806(8) Uani 0.640(18) 1 d D U P A 1
H31A H 0.900414 -0.283948 0.127881 0.097 Uiso 0.640(18) 1 calc R . P A 1
H31B H 0.800772 -0.276905 0.059468 0.097 Uiso 0.640(18) 1 calc R . P A 1
C32 C 0.7432(6) -0.2866(5) 0.1642(5) 0.0812(8) Uani 1 1 d D U . . .
H32A H 0.702459 -0.332556 0.144299 0.097 Uiso 0.640(18) 1 calc R . P A 1
H32B H 0.781806 -0.298099 0.215062 0.097 Uiso 0.640(18) 1 calc R . P A 1
H32C H 0.719865 -0.319433 0.120141 0.097 Uiso 0.360(18) 1 calc R . P A 2
H32D H 0.747363 -0.317663 0.210658 0.097 Uiso 0.360(18) 1 calc R . P A 2
C33 C 0.6661(6) -0.2223(4) 0.1674(5) 0.0802(8) Uani 1 1 d . U . . .
H33A H 0.658947 -0.209322 0.220406 0.096 Uiso 1 1 calc R . . . .
H33B H 0.591420 -0.235796 0.141695 0.096 Uiso 1 1 calc R . . . .
Dy1 Dy 0.59480(2) -0.05105(2) 0.08189(2) 0.04057(10) Uani 1 1 d . . . . .
N1 N 0.7180(4) 0.0534(2) 0.1222(3) 0.0486(10) Uani 1 1 d . . . . .
N2 N 0.5604(3) 0.1832(2) -0.0181(3) 0.0435(9) Uani 1 1 d . . . . .
O1 O 0.5386(3) 0.06338(18) 0.0233(2) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.7262(4) -0.0672(3) -0.0163(3) 0.0781(8) Uani 1 1 d . U . . .
O3 O 0.7119(4) -0.1568(3) 0.1292(3) 0.0789(8) Uani 1 1 d . U . . .
Si1 Si 0.4948(2) -0.02683(18) 0.28188(14) 0.0949(6) Uani 1 1 d . U . . .
C31A C 0.8551(13) -0.2482(11) 0.1572(18) 0.0809(16) Uani 0.360(18) 1 d D U P A
2
H31C H 0.897560 -0.240226 0.207511 0.097 Uiso 0.360(18) 1 calc R . P A 2
H31D H 0.900294 -0.279895 0.126680 0.097 Uiso 0.360(18) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(8) . ?
C1 C9 1.468(8) . ?
C1 N1 1.383(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.408(8) . ?
C3 C4 1.420(8) . ?
C3 C8 1.407(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(9) . ?
C8 N1 1.384(7) . ?
C9 N2 1.276(7) . ?
C9 O1 1.333(6) . ?
C10 C11 1.395(8) . ?
C10 C15 1.398(8) . ?
C10 N2 1.429(7) . ?
C11 C12 1.400(8) . ?
C11 C16 1.523(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.345(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(8) . ?
C15 C19 1.503(9) . ?
C16 H16 0.9800 . ?
C16 C17 1.516(10) . ?
C16 C18 1.507(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.541(10) . ?
C19 C21 1.511(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 Dy1 2.388(8) . ?
C22 Si1 1.819(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si1 1.772(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si1 1.881(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si1 1.795(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.438(10) . ?
C26 O2 1.433(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.445(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.457(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 O2 1.435(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C30 C31 1.481(12) . ?
C30 O3 1.445(8) . ?
C30 C31A 1.416(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.483(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 C33 1.442(10) . ?
C32 C31A 1.501(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 O3 1.451(8) . ?
Dy1 Dy1 3.8452(5) 3_655 ?
Dy1 N1 2.371(4) . ?
Dy1 O1 2.284(3) . ?
Dy1 O1 2.285(4) 3_655 ?
Dy1 O2 2.475(5) . ?
Dy1 O3 2.377(5) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 131.9(5) . . ?
C2 C1 N1 111.8(5) . . ?
N1 C1 C9 116.3(5) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C4 134.6(6) . . ?
C8 C3 C2 106.0(5) . . ?
C8 C3 C4 119.5(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.1(6) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 120.1(6) . . ?
N1 C8 C3 110.6(5) . . ?
N1 C8 C7 129.3(6) . . ?
N2 C9 C1 132.1(5) . . ?
N2 C9 O1 116.1(5) . . ?
O1 C9 C1 111.8(5) . . ?
C11 C10 C15 120.4(5) . . ?
C11 C10 N2 121.7(5) . . ?
C15 C10 N2 117.8(5) . . ?
C10 C11 C12 118.6(6) . . ?
C10 C11 C16 122.6(5) . . ?
C12 C11 C16 118.7(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C19 121.6(5) . . ?
C14 C15 C10 118.5(6) . . ?
C14 C15 C19 119.8(6) . . ?
C11 C16 H16 107.7 . . ?
C17 C16 C11 111.4(5) . . ?
C17 C16 H16 107.7 . . ?
C18 C16 C11 113.0(6) . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 109.1(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 106.6 . . ?
C15 C19 C20 114.8(6) . . ?
C15 C19 C21 111.6(6) . . ?
C20 C19 H19 106.6 . . ?
C21 C19 H19 106.6 . . ?
C21 C19 C20 110.2(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 105.5 . . ?
Dy1 C22 H22A 104.1 . . ?
Dy1 C22 H22B 104.1 . . ?
Si1 C22 H22A 104.1 . . ?
Si1 C22 H22B 104.1 . . ?
Si1 C22 Dy1 132.6(5) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
O2 C26 H26A 110.2 . . ?
O2 C26 H26B 110.2 . . ?
O2 C26 C27 107.3(6) . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
C26 C27 C28 108.9(6) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
C27 C28 C29 106.6(7) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
O2 C29 C28 107.6(6) . . ?
O2 C29 H29A 110.2 . . ?
O2 C29 H29B 110.2 . . ?
H30A C30 H30B 109.0 . . ?
H30C C30 H30D 108.3 . . ?
C31 C30 H30A 111.0 . . ?
C31 C30 H30B 111.0 . . ?
O3 C30 H30A 111.0 . . ?
O3 C30 H30B 111.0 . . ?
O3 C30 H30C 110.0 . . ?
O3 C30 H30D 110.0 . . ?
O3 C30 C31 103.6(7) . . ?
C31A C30 H30C 110.0 . . ?
C31A C30 H30D 110.0 . . ?
C31A C30 O3 108.6(8) . . ?
C30 C31 H31A 111.1 . . ?
C30 C31 H31B 111.1 . . ?
C30 C31 C32 103.4(8) . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C31 C32 H32A 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
H32C C32 H32D 109.0 . . ?
C33 C32 C31 105.8(7) . . ?
C33 C32 H32A 110.6 . . ?
C33 C32 H32B 110.6 . . ?
C33 C32 H32C 111.0 . . ?
C33 C32 H32D 111.0 . . ?
C33 C32 C31A 103.6(9) . . ?
C31A C32 H32C 111.0 . . ?
C31A C32 H32D 111.0 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
C32 C33 O3 107.8(5) . . ?
H33A C33 H33B 108.5 . . ?
O3 C33 H33A 110.2 . . ?
O3 C33 H33B 110.2 . . ?
C22 Dy1 Dy1 103.9(3) . 3_655 ?
C22 Dy1 O2 169.3(3) . . ?
N1 Dy1 C22 103.0(2) . . ?
N1 Dy1 Dy1 99.00(11) . 3_655 ?
N1 Dy1 O2 82.82(17) . . ?
N1 Dy1 O3 99.61(18) . . ?
O1 Dy1 C22 102.9(3) . . ?
O1 Dy1 C22 100.4(2) 3_655 . ?
O1 Dy1 Dy1 32.68(8) 3_655 3_655 ?
O1 Dy1 Dy1 32.70(9) . 3_655 ?
O1 Dy1 N1 130.57(13) 3_655 . ?
O1 Dy1 N1 67.23(13) . . ?
O1 Dy1 O1 65.38(13) . 3_655 ?
O1 Dy1 O2 87.63(15) . . ?
O1 Dy1 O2 82.01(16) 3_655 . ?
O1 Dy1 O3 121.71(16) 3_655 . ?
O1 Dy1 O3 160.73(14) . . ?
O2 Dy1 Dy1 83.85(13) . 3_655 ?
O3 Dy1 C22 93.6(3) . . ?
O3 Dy1 Dy1 150.82(14) . 3_655 ?
O3 Dy1 O2 76.42(17) . . ?
C1 N1 C8 104.8(4) . . ?
C1 N1 Dy1 118.2(3) . . ?
C8 N1 Dy1 136.9(4) . . ?
C9 N2 C10 123.1(5) . . ?
C9 O1 Dy1 125.7(3) . . ?
C9 O1 Dy1 115.8(3) . 3_655 ?
Dy1 O1 Dy1 114.62(13) . 3_655 ?
C26 O2 C29 108.6(5) . . ?
C26 O2 Dy1 128.4(4) . . ?
C29 O2 Dy1 122.4(4) . . ?
C30 O3 C33 106.5(5) . . ?
C30 O3 Dy1 131.6(4) . . ?
C33 O3 Dy1 121.4(4) . . ?
C22 Si1 C24 115.9(4) . . ?
C23 Si1 C22 110.6(5) . . ?
C23 Si1 C24 110.4(5) . . ?
C23 Si1 C25 105.5(5) . . ?
C25 Si1 C22 109.6(4) . . ?
C25 Si1 C24 104.1(4) . . ?
C30 C31A C32 105.7(11) . . ?
C30 C31A H31C 110.6 . . ?
C30 C31A H31D 110.6 . . ?
C32 C31A H31C 110.6 . . ?
C32 C31A H31D 110.6 . . ?
H31C C31A H31D 108.7 . . ?

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

data_1cb
_database_code_depnum_ccdc_archive 'CCDC 1574049'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H110 N8 O4 Si2 Y2'
_chemical_formula_sum            'C72 H110 N8 O4 Si2 Y2'
_chemical_formula_weight         1385.67
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.081(2)
_cell_length_b                   17.316(3)
_cell_length_c                   17.270(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.702(2)
_cell_angle_gamma                90
_cell_volume                     4381.6(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.103
_cell_measurement_theta_min      2.364
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1651
_diffrn_reflns_av_unetI/netI     0.1787
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41329
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.364
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3299
_reflns_number_total             7689
_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       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'SAINT v7.34A (Bruker, 200?)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      0.832
_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)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1361
_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.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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
C1 C 0.1151(4) 0.8325(3) 0.9934(3) 0.0450(14) Uani 1 1 d . . . . .
C2 C 0.1663(4) 0.7690(3) 0.9864(3) 0.0535(15) Uani 1 1 d . . . . .
H2 H 0.220132 0.767301 0.969036 0.064 Uiso 1 1 calc R . . . .
C3 C 0.1198(4) 0.7071(3) 1.0111(3) 0.0514(15) Uani 1 1 d . . . . .
C4 C 0.1357(5) 0.6270(3) 1.0182(3) 0.0670(18) Uani 1 1 d . . . . .
H4 H 0.187445 0.605630 1.006218 0.080 Uiso 1 1 calc R . . . .
C5 C 0.0743(5) 0.5814(4) 1.0429(4) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.084306 0.528406 1.047438 0.095 Uiso 1 1 calc R . . . .
C6 C -0.0027(5) 0.6123(3) 1.0613(4) 0.080(2) Uani 1 1 d . . . . .
H6 H -0.043613 0.579556 1.077690 0.095 Uiso 1 1 calc R . . . .
C7 C -0.0201(4) 0.6907(3) 1.0560(3) 0.0655(17) Uani 1 1 d . . . . .
H7 H -0.071686 0.711248 1.069008 0.079 Uiso 1 1 calc R . . . .
C8 C 0.0418(4) 0.7378(3) 1.0305(3) 0.0479(14) Uani 1 1 d . . . . .
C9 C 0.1244(4) 0.9156(3) 0.9735(3) 0.0459(13) Uani 1 1 d . . . . .
C10 C 0.2751(4) 0.9136(3) 0.9568(4) 0.0543(14) Uani 1 1 d . . . . .
C11 C 0.3427(4) 0.9107(4) 1.0255(4) 0.0661(16) Uani 1 1 d . . . . .
C12 C 0.4210(5) 0.8724(5) 1.0235(5) 0.102(2) Uani 1 1 d . . . . .
H12 H 0.465705 0.866787 1.070560 0.122 Uiso 1 1 calc R . . . .
C13 C 0.4364(5) 0.8413(5) 0.9533(6) 0.111(3) Uani 1 1 d . . . . .
H13 H 0.490814 0.816101 0.953296 0.133 Uiso 1 1 calc R . . . .
C14 C 0.3701(6) 0.8487(4) 0.8846(5) 0.088(2) Uani 1 1 d . . . . .
H14 H 0.380196 0.829554 0.837154 0.106 Uiso 1 1 calc R . . . .
C15 C 0.2874(5) 0.8844(3) 0.8848(4) 0.0614(17) Uani 1 1 d . . . . .
C16 C 0.3319(5) 0.9436(5) 1.1011(4) 0.092(2) Uani 1 1 d . . . . .
H16 H 0.277880 0.976942 1.089394 0.111 Uiso 1 1 calc R . . . .
C17 C 0.3181(5) 0.8839(5) 1.1587(4) 0.128(3) Uani 1 1 d . . . . .
H17A H 0.259217 0.860409 1.139809 0.192 Uiso 1 1 calc GR . . . .
H17B H 0.321341 0.907376 1.209619 0.192 Uiso 1 1 calc GR . . . .
H17C H 0.364644 0.845129 1.163850 0.192 Uiso 1 1 calc GR . . . .
C18 C 0.4149(5) 0.9935(5) 1.1450(5) 0.138(3) Uani 1 1 d . . . . .
H18A H 0.466884 0.960672 1.163821 0.207 Uiso 1 1 calc GR . . . .
H18B H 0.399986 1.019376 1.189406 0.207 Uiso 1 1 calc GR . . . .
H18C H 0.428942 1.031040 1.108795 0.207 Uiso 1 1 calc GR . . . .
C19 C 0.2185(5) 0.8922(3) 0.8059(4) 0.0759(19) Uani 1 1 d . . . . .
H19 H 0.165077 0.918106 0.816995 0.091 Uiso 1 1 calc R . . . .
C20 C 0.1864(6) 0.8155(4) 0.7698(4) 0.138(3) Uani 1 1 d . . . . .
H20A H 0.235474 0.790081 0.753323 0.207 Uiso 1 1 calc GR . . . .
H20B H 0.136285 0.822990 0.724452 0.207 Uiso 1 1 calc GR . . . .
H20C H 0.166887 0.784131 0.808550 0.207 Uiso 1 1 calc GR . . . .
C21 C 0.2517(6) 0.9431(4) 0.7448(4) 0.133(3) Uani 1 1 d . . . . .
H21A H 0.301188 0.917700 0.728960 0.199 Uiso 1 1 calc GR . . . .
H21B H 0.272112 0.991990 0.768585 0.199 Uiso 1 1 calc GR . . . .
H21C H 0.202366 0.951051 0.698898 0.199 Uiso 1 1 calc GR . . . .
C22 C -0.1642(4) 0.8545(3) 0.8219(3) 0.0604(17) Uani 1 1 d . . . . .
H22 H -0.203270 0.810102 0.801886 0.073 Uiso 1 1 calc R . . . .
C23 C -0.0684(4) 0.8370(4) 0.8133(3) 0.084(2) Uani 1 1 d . . . . .
H23A H -0.029630 0.880634 0.831069 0.127 Uiso 1 1 calc GR . . . .
H23B H -0.069885 0.826593 0.758418 0.127 Uiso 1 1 calc GR . . . .
H23C H -0.044994 0.792687 0.845042 0.127 Uiso 1 1 calc GR . . . .
C24 C -0.2038(5) 0.9244(4) 0.7754(4) 0.111(3) Uani 1 1 d . . . . .
H24A H -0.264860 0.932504 0.781053 0.166 Uiso 1 1 calc GR . . . .
H24B H -0.204688 0.916808 0.720109 0.166 Uiso 1 1 calc GR . . . .
H24C H -0.167064 0.968704 0.795074 0.166 Uiso 1 1 calc GR . . . .
C25 C -0.2686(4) 0.8188(3) 1.0675(3) 0.0579(16) Uani 1 1 d . . . . .
H25 H -0.312682 0.782467 1.036181 0.069 Uiso 1 1 calc R . . . .
C26 C -0.3185(4) 0.8881(4) 1.0836(4) 0.085(2) Uani 1 1 d . . . . .
H26A H -0.276819 0.922971 1.117066 0.127 Uiso 1 1 calc GR . . . .
H26B H -0.365215 0.873184 1.109905 0.127 Uiso 1 1 calc GR . . . .
H26C H -0.345947 0.913284 1.034166 0.127 Uiso 1 1 calc GR . . . .
C27 C -0.2202(4) 0.7794(4) 1.1431(4) 0.094(2) Uani 1 1 d . . . . .
H27A H -0.197641 0.730260 1.130633 0.141 Uiso 1 1 calc GR . . . .
H27B H -0.261975 0.771921 1.176621 0.141 Uiso 1 1 calc GR . . . .
H27C H -0.170096 0.810884 1.170374 0.141 Uiso 1 1 calc GR . . . .
C28 C -0.2219(4) 0.8318(3) 0.9420(4) 0.0504(15) Uani 1 1 d . . . . .
C29 C -0.3051(4) 0.7889(3) 0.8946(3) 0.0698(18) Uani 1 1 d . . . . .
H29A H -0.319227 0.808912 0.840615 0.084 Uiso 1 1 calc R . . . .
H29B H -0.356297 0.801269 0.917390 0.084 Uiso 1 1 calc R . . . .
C30 C -0.1901(5) 0.6496(4) 0.8627(4) 0.122(3) Uani 1 1 d . . . . .
H30A H -0.187133 0.594189 0.861847 0.184 Uiso 1 1 calc GR . . . .
H30B H -0.138723 0.669271 0.901621 0.184 Uiso 1 1 calc GR . . . .
H30C H -0.188983 0.669485 0.811089 0.184 Uiso 1 1 calc GR . . . .
C31 C -0.3980(6) 0.6517(6) 0.8114(6) 0.195(5) Uani 1 1 d . . . . .
H31A H -0.392730 0.671822 0.760858 0.292 Uiso 1 1 calc GR . . . .
H31B H -0.451850 0.672306 0.824286 0.292 Uiso 1 1 calc GR . . . .
H31C H -0.402140 0.596450 0.808559 0.292 Uiso 1 1 calc GR . . . .
C32 C -0.2987(7) 0.6308(4) 0.9839(4) 0.164(4) Uani 1 1 d . . . . .
H32A H -0.353023 0.645256 1.000215 0.246 Uiso 1 1 calc GR . . . .
H32B H -0.246053 0.645967 1.024144 0.246 Uiso 1 1 calc GR . . . .
H32C H -0.298049 0.575918 0.976496 0.246 Uiso 1 1 calc GR . . . .
C33 C 0.0554(5) 0.8520(4) 1.2045(4) 0.094(2) Uani 1 1 d . . . . .
H33A H 0.110715 0.855868 1.185324 0.113 Uiso 1 1 calc R . . . .
H33B H 0.032799 0.799488 1.196493 0.113 Uiso 1 1 calc R . . . .
C34 C 0.0740(7) 0.8721(5) 1.2882(4) 0.156(4) Uani 1 1 d . . . . .
H34A H 0.061370 0.828169 1.318818 0.187 Uiso 1 1 calc R . . . .
H34B H 0.137854 0.885724 1.307296 0.187 Uiso 1 1 calc R . . . .
C35 C 0.0193(6) 0.9342(5) 1.2982(4) 0.130(3) Uani 1 1 d . . . . .
H35A H 0.056677 0.978926 1.317569 0.156 Uiso 1 1 calc R . . . .
H35B H -0.016292 0.921349 1.336394 0.156 Uiso 1 1 calc R . . . .
C36 C -0.0412(4) 0.9506(4) 1.2201(4) 0.081(2) Uani 1 1 d . . . . .
H36A H -0.103690 0.938017 1.220661 0.097 Uiso 1 1 calc R . . . .
H36B H -0.038330 1.005087 1.207713 0.097 Uiso 1 1 calc R . . . .
N1 N 0.0374(3) 0.8165(2) 1.0191(2) 0.0485(12) Uani 1 1 d . . . . .
N2 N 0.1904(3) 0.9524(2) 0.9564(2) 0.0468(11) Uani 1 1 d . . . . .
N3 N -0.1623(3) 0.8648(2) 0.9066(3) 0.0487(12) Uani 1 1 d . . . . .
N4 N -0.2022(3) 0.8396(2) 1.0208(3) 0.0531(12) Uani 1 1 d . . . . .
O2 O -0.0125(3) 0.9054(2) 1.1619(2) 0.0619(10) Uani 1 1 d . . . . .
Si1 Si -0.29696(18) 0.67983(12) 0.88894(13) 0.1043(8) Uani 1 1 d . . . . .
Y1 Y -0.07085(4) 0.91257(3) 1.02209(3) 0.04275(18) Uani 1 1 d . . . . .
O1 O 0.0504(2) 0.95769(17) 0.97592(19) 0.0477(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.365(6) . ?
C1 C9 1.495(7) . ?
C1 N1 1.375(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(6) . ?
C3 C4 1.407(7) . ?
C3 C8 1.403(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(7) . ?
C8 N1 1.376(6) . ?
C9 N2 1.274(6) . ?
C9 O1 1.341(6) . ?
C10 C11 1.371(7) . ?
C10 C15 1.395(7) . ?
C10 N2 1.442(6) . ?
C11 C12 1.361(8) . ?
C11 C16 1.469(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.364(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(8) . ?
C15 C19 1.511(8) . ?
C16 H16 0.9800 . ?
C16 C17 1.484(9) . ?
C16 C18 1.561(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.499(8) . ?
C19 C21 1.546(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.518(7) . ?
C22 C24 1.496(7) . ?
C22 N3 1.467(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.478(7) . ?
C25 C27 1.499(7) . ?
C25 N4 1.471(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.520(7) . ?
C28 N3 1.330(6) . ?
C28 N4 1.330(6) . ?
C28 Y1 2.750(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 Si1 1.896(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 Si1 1.850(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si1 1.840(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 Si1 1.852(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.448(8) . ?
C33 O2 1.444(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.391(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.465(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 O2 1.421(6) . ?
N1 Y1 2.340(4) . ?
N3 Y1 2.293(4) . ?
N4 Y1 2.345(4) . ?
O2 Y1 2.369(3) . ?
Y1 Y1 3.8845(11) 3_577 ?
Y1 O1 2.267(3) 3_577 ?
Y1 O1 2.298(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 131.9(6) . . ?
C2 C1 N1 114.2(5) . . ?
N1 C1 C9 113.7(5) . . ?
C1 C2 H2 127.6 . . ?
C1 C2 C3 104.7(5) . . ?
C3 C2 H2 127.6 . . ?
C2 C3 C4 133.9(6) . . ?
C2 C3 C8 106.9(5) . . ?
C8 C3 C4 119.2(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(6) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.8(6) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 C3 121.2(5) . . ?
N1 C8 C3 110.9(5) . . ?
N1 C8 C7 127.9(6) . . ?
N2 C9 C1 131.1(5) . . ?
N2 C9 O1 115.9(5) . . ?
O1 C9 C1 113.0(5) . . ?
C11 C10 C15 122.0(6) . . ?
C11 C10 N2 119.8(5) . . ?
C15 C10 N2 118.1(6) . . ?
C10 C11 C16 122.6(6) . . ?
C12 C11 C10 117.9(6) . . ?
C12 C11 C16 119.4(7) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.2(7) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(7) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 C19 124.2(6) . . ?
C14 C15 C10 118.1(7) . . ?
C14 C15 C19 117.6(6) . . ?
C11 C16 H16 107.9 . . ?
C11 C16 C17 112.8(7) . . ?
C11 C16 C18 113.7(7) . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C18 106.5(6) . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 106.7 . . ?
C15 C19 C21 113.7(6) . . ?
C20 C19 C15 112.4(5) . . ?
C20 C19 H19 106.7 . . ?
C20 C19 C21 110.2(6) . . ?
C21 C19 H19 106.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C24 C22 C23 112.1(5) . . ?
N3 C22 H22 108.4 . . ?
N3 C22 C23 109.1(5) . . ?
N3 C22 C24 110.4(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25 108.4 . . ?
C26 C25 C27 111.7(5) . . ?
C27 C25 H25 108.4 . . ?
N4 C25 H25 108.4 . . ?
N4 C25 C26 110.3(5) . . ?
N4 C25 C27 109.5(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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Y1 177.6(4) . . ?
N3 C28 C29 121.6(5) . . ?
N3 C28 Y1 56.2(3) . . ?
N4 C28 C29 123.8(5) . . ?
N4 C28 N3 114.6(5) . . ?
N4 C28 Y1 58.4(3) . . ?
C28 C29 H29A 108.0 . . ?
C28 C29 H29B 108.0 . . ?
C28 C29 Si1 117.3(4) . . ?
H29A C29 H29B 107.2 . . ?
Si1 C29 H29A 108.0 . . ?
Si1 C29 H29B 108.0 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
O2 C33 H33A 110.2 . . ?
O2 C33 H33B 110.2 . . ?
O2 C33 C34 107.6(5) . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 C33 109.1(7) . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C34 C35 H35A 110.3 . . ?
C34 C35 H35B 110.3 . . ?
C34 C35 C36 107.2(6) . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O2 C36 C35 108.5(5) . . ?
O2 C36 H36A 110.0 . . ?
O2 C36 H36B 110.0 . . ?
C1 N1 C8 103.3(4) . . ?
C1 N1 Y1 121.0(3) . . ?
C8 N1 Y1 135.3(4) . . ?
C9 N2 C10 120.3(4) . . ?
C22 N3 Y1 141.0(4) . . ?
C28 N3 C22 123.4(5) . . ?
C28 N3 Y1 95.0(3) . . ?
C25 N4 Y1 144.1(3) . . ?
C28 N4 C25 121.4(5) . . ?
C28 N4 Y1 92.7(3) . . ?
C33 O2 Y1 126.9(3) . . ?
C36 O2 C33 106.8(4) . . ?
C36 O2 Y1 126.2(4) . . ?
C30 Si1 C29 111.4(3) . . ?
C30 Si1 C32 106.4(4) . . ?
C31 Si1 C29 104.4(4) . . ?
C31 Si1 C30 111.5(4) . . ?
C31 Si1 C32 109.9(5) . . ?
C32 Si1 C29 113.3(3) . . ?
C28 Y1 Y1 136.58(12) . 3_577 ?
N1 Y1 C28 97.24(15) . . ?
N1 Y1 N4 102.05(15) . . ?
N1 Y1 O2 83.83(13) . . ?
N1 Y1 Y1 97.52(11) . 3_577 ?
N3 Y1 C28 28.80(14) . . ?
N3 Y1 N1 90.19(14) . . ?
N3 Y1 N4 57.67(15) . . ?
N3 Y1 O2 150.36(14) . . ?
N3 Y1 Y1 110.83(11) . 3_577 ?
N3 Y1 O1 100.65(14) . . ?
N4 Y1 C28 28.88(14) . . ?
N4 Y1 O2 95.19(14) . . ?
N4 Y1 Y1 157.05(10) . 3_577 ?
O2 Y1 C28 123.32(15) . . ?
O2 Y1 Y1 98.74(9) . 3_577 ?
O1 Y1 C28 127.25(14) 3_577 . ?
O1 Y1 C28 129.10(15) . . ?
O1 Y1 N1 67.52(13) . . ?
O1 Y1 N1 127.73(14) 3_577 . ?
O1 Y1 N3 114.96(13) 3_577 . ?
O1 Y1 N4 130.22(13) 3_577 . ?
O1 Y1 N4 156.89(14) . . ?
O1 Y1 O2 91.15(12) 3_577 . ?
O1 Y1 O2 103.72(12) . . ?
O1 Y1 Y1 31.44(8) . 3_577 ?
O1 Y1 Y1 31.92(8) 3_577 3_577 ?
O1 Y1 O1 63.36(14) 3_577 . ?
C9 O1 Y1 124.2(3) . . ?
C9 O1 Y1 115.3(3) . 3_577 ?
Y1 O1 Y1 116.63(14) 3_577 . ?

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 -179.9(6) . . . . ?
C1 C2 C3 C8 0.9(6) . . . . ?
C1 C9 N2 C10 -2.1(8) . . . . ?
C1 C9 O1 Y1 165.1(3) . . . 3_577 ?
C1 C9 O1 Y1 8.0(5) . . . . ?
C2 C1 C9 N2 -12.9(9) . . . . ?
C2 C1 C9 O1 168.5(5) . . . . ?
C2 C1 N1 C8 1.4(6) . . . . ?
C2 C1 N1 Y1 -172.9(3) . . . . ?
C2 C3 C4 C5 -178.3(6) . . . . ?
C2 C3 C8 C7 178.9(5) . . . . ?
C2 C3 C8 N1 0.0(6) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
C3 C8 N1 C1 -0.8(5) . . . . ?
C3 C8 N1 Y1 172.2(3) . . . . ?
C4 C3 C8 C7 -0.5(8) . . . . ?
C4 C3 C8 N1 -179.4(5) . . . . ?
C4 C5 C6 C7 -0.4(10) . . . . ?
C5 C6 C7 C8 0.7(9) . . . . ?
C6 C7 C8 C3 -0.2(8) . . . . ?
C6 C7 C8 N1 178.4(5) . . . . ?
C7 C8 N1 C1 -179.6(5) . . . . ?
C7 C8 N1 Y1 -6.6(8) . . . . ?
C8 C3 C4 C5 0.8(8) . . . . ?
C9 C1 C2 C3 -176.9(5) . . . . ?
C9 C1 N1 C8 177.7(4) . . . . ?
C9 C1 N1 Y1 3.4(6) . . . . ?
C10 C11 C12 C13 4.5(11) . . . . ?
C10 C11 C16 C17 105.1(8) . . . . ?
C10 C11 C16 C18 -133.4(6) . . . . ?
C10 C15 C19 C20 -119.7(7) . . . . ?
C10 C15 C19 C21 114.2(7) . . . . ?
C11 C10 C15 C14 2.7(9) . . . . ?
C11 C10 C15 C19 -174.5(5) . . . . ?
C11 C10 N2 C9 -89.4(6) . . . . ?
C11 C12 C13 C14 -1.0(12) . . . . ?
C12 C11 C16 C17 -71.7(9) . . . . ?
C12 C11 C16 C18 49.7(9) . . . . ?
C12 C13 C14 C15 -1.9(12) . . . . ?
C13 C14 C15 C10 1.0(10) . . . . ?
C13 C14 C15 C19 178.4(6) . . . . ?
C14 C15 C19 C20 63.1(8) . . . . ?
C14 C15 C19 C21 -63.0(7) . . . . ?
C15 C10 C11 C12 -5.4(9) . . . . ?
C15 C10 C11 C16 177.7(6) . . . . ?
C15 C10 N2 C9 94.9(6) . . . . ?
C16 C11 C12 C13 -178.5(7) . . . . ?
C23 C22 N3 C28 -133.3(5) . . . . ?
C23 C22 N3 Y1 35.0(7) . . . . ?
C24 C22 N3 C28 103.1(6) . . . . ?
C24 C22 N3 Y1 -88.7(7) . . . . ?
C26 C25 N4 C28 -96.8(6) . . . . ?
C26 C25 N4 Y1 62.6(7) . . . . ?
C27 C25 N4 C28 139.8(5) . . . . ?
C27 C25 N4 Y1 -60.8(7) . . . . ?
C28 C29 Si1 C30 -48.0(5) . . . . ?
C28 C29 Si1 C31 -168.4(5) . . . . ?
C28 C29 Si1 C32 72.0(6) . . . . ?
C29 C28 N3 C22 -8.4(8) . . . . ?
C29 C28 N3 Y1 179.0(4) . . . . ?
C29 C28 N4 C25 -11.0(8) . . . . ?
C29 C28 N4 Y1 -179.0(4) . . . . ?
C33 C34 C35 C36 4.5(11) . . . . ?
C34 C33 O2 C36 -6.4(8) . . . . ?
C34 C33 O2 Y1 176.5(5) . . . . ?
C34 C35 C36 O2 -8.6(9) . . . . ?
C35 C36 O2 C33 9.2(7) . . . . ?
C35 C36 O2 Y1 -173.6(4) . . . . ?
N1 C1 C2 C3 -1.5(6) . . . . ?
N1 C1 C9 N2 171.7(5) . . . . ?
N1 C1 C9 O1 -6.9(6) . . . . ?
N2 C9 O1 Y1 -13.8(5) . . . 3_577 ?
N2 C9 O1 Y1 -170.8(3) . . . . ?
N2 C10 C11 C12 179.0(6) . . . . ?
N2 C10 C11 C16 2.1(9) . . . . ?
N2 C10 C15 C14 178.4(5) . . . . ?
N2 C10 C15 C19 1.2(8) . . . . ?
N3 C28 C29 Si1 98.0(5) . . . . ?
N3 C28 N4 C25 169.0(4) . . . . ?
N3 C28 N4 Y1 1.0(4) . . . . ?
N4 C28 C29 Si1 -82.0(6) . . . . ?
N4 C28 N3 C22 171.6(5) . . . . ?
N4 C28 N3 Y1 -1.0(5) . . . . ?
O2 C33 C34 C35 1.1(10) . . . . ?
Y1 C28 N3 C22 172.6(5) . . . . ?
Y1 C28 N4 C25 168.0(5) . . . . ?
O1 C9 N2 C10 176.4(4) . . . . ?

_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_1d
_database_code_depnum_ccdc_archive 'CCDC 1574051'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H98 Er2 N4 O6 Si2'
_chemical_formula_sum            'C66 H98 Er2 N4 O6 Si2'
_chemical_formula_weight         1434.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8031(10)
_cell_length_b                   17.2359(15)
_cell_length_c                   17.5507(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.1660(10)
_cell_angle_gamma                90
_cell_volume                     3542.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.668
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39319
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5901
_reflns_number_total             8081
_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 SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         1.984
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         8081
_refine_ls_number_restraints     804
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+4.0342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1363
_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. Uiso/Uaniso restraints and constraints
C10 \\sim C15 \\sim C11 \\sim C14 \\sim C13 \\sim C12 \\sim C22 \\sim C3 \\sim
C8 \\sim C9 \\sim C1 \\sim C4 \\sim C26 \\sim C30 \\sim C29 \\sim C7 \\sim C19
\\sim C5 \\sim C33 \\sim C6 \\sim C16 \\sim C20 \\sim C21 \\sim C31 \\sim C17
\\sim C18 \\sim C32 \\sim C28 \\sim C27 \\sim C24 \\sim C25 \\sim C23 \\sim C2:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si1) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O2) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3.a Ternary CH refined with riding coordinates:
 C19(H19), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C26(H26A,H26B), C30(H30A,H30B), C29(H29A,H29B), C33(H33A,
 H33B), C31(H31A,H31B), C32(H32A,H32B), C28(H28A,H28B), C27(H27A,H27B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C12(H12), C4(H4), C7(H7), C5(H5), C6(H6), C2(H2)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C)
;
_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
Er1 Er 0.59533(2) 1.04882(2) 0.08104(2) 0.03864(10) Uani 1 1 d . . . . .
N2 N 0.5605(4) 0.8157(2) -0.0183(3) 0.0418(10) Uani 1 1 d . . . . .
C10 C 0.6161(5) 0.7426(3) -0.0204(4) 0.0493(11) Uani 1 1 d . U . . .
C15 C 0.7090(5) 0.7316(3) -0.0608(4) 0.0546(12) Uani 1 1 d . U . . .
C11 C 0.5674(6) 0.6788(3) 0.0145(4) 0.0587(13) Uani 1 1 d . U . . .
C14 C 0.7551(6) 0.6571(4) -0.0643(4) 0.0641(14) Uani 1 1 d . U . . .
H14 H 0.816790 0.648971 -0.091466 0.077 Uiso 1 1 calc R . . . .
C13 C 0.7105(7) 0.5963(4) -0.0282(5) 0.0706(15) Uani 1 1 d . U . . .
H13 H 0.743501 0.547426 -0.029959 0.085 Uiso 1 1 calc R . . . .
C12 C 0.6181(7) 0.6062(4) 0.0104(4) 0.0706(15) Uani 1 1 d . U . . .
H12 H 0.588510 0.563889 0.034201 0.085 Uiso 1 1 calc R . . . .
Si1 Si 0.4940(2) 1.02442(17) 0.27882(14) 0.0882(7) Uani 1 1 d . U . . .
O1 O 0.5379(3) 0.93661(18) 0.0219(2) 0.0416(8) Uani 1 1 d . . . . .
O3 O 0.7253(4) 1.0656(2) -0.0165(3) 0.0555(10) Uani 1 1 d . . . . .
N1 N 0.7182(4) 0.9470(3) 0.1216(3) 0.0479(11) Uani 1 1 d . . . . .
O2 O 0.7090(4) 1.1542(3) 0.1282(3) 0.0673(13) Uani 1 1 d . U . . .
C22 C 0.4756(7) 1.0573(4) 0.1793(4) 0.0700(18) Uani 1 1 d . U . . .
H22A H 0.459246 1.112281 0.182673 0.084 Uiso 1 1 calc R . . . .
H22B H 0.404586 1.033543 0.157152 0.084 Uiso 1 1 calc R . . . .
C3 C 0.8577(5) 0.8591(3) 0.1674(3) 0.0470(11) Uani 1 1 d . U . . .
C8 C 0.8157(5) 0.9354(3) 0.1729(3) 0.0492(11) Uani 1 1 d . U . . .
C9 C 0.5973(4) 0.8708(3) 0.0274(3) 0.0385(10) Uani 1 1 d . U . . .
C1 C 0.6996(5) 0.8758(3) 0.0859(3) 0.0433(10) Uani 1 1 d . U . . .
C4 C 0.9561(5) 0.8360(4) 0.2157(3) 0.0544(12) Uani 1 1 d . U . . .
H4 H 0.985495 0.786210 0.212400 0.065 Uiso 1 1 calc R . . . .
C26 C 0.6619(7) 1.2192(4) 0.1660(5) 0.0833(18) Uani 1 1 d . U . . .
H26A H 0.587133 1.232563 0.139838 0.100 Uiso 1 1 calc R . . . .
H26B H 0.653928 1.206062 0.218808 0.100 Uiso 1 1 calc R . . . .
C30 C 0.8195(6) 1.0182(5) -0.0302(5) 0.0742(16) Uani 1 1 d . U . . .
H30A H 0.793587 0.965985 -0.043484 0.089 Uiso 1 1 calc R . . . .
H30B H 0.874725 1.015698 0.015569 0.089 Uiso 1 1 calc R . . . .
C29 C 0.8256(7) 1.1744(5) 0.1196(6) 0.0867(17) Uani 1 1 d . U . . .
H29A H 0.877949 1.149094 0.158831 0.104 Uiso 1 1 calc R . . . .
H29B H 0.843900 1.158209 0.069595 0.104 Uiso 1 1 calc R . . . .
C7 C 0.8717(6) 0.9878(4) 0.2254(4) 0.0681(14) Uani 1 1 d . U . . .
H7 H 0.845424 1.038458 0.228752 0.082 Uiso 1 1 calc R . . . .
C19 C 0.7603(5) 0.7972(4) -0.1033(4) 0.0554(12) Uani 1 1 d . U . . .
H19 H 0.716539 0.844301 -0.095509 0.066 Uiso 1 1 calc R . . . .
C5 C 1.0076(6) 0.8880(4) 0.2675(4) 0.0653(14) Uani 1 1 d . U . . .
H5 H 1.071545 0.872962 0.300571 0.078 Uiso 1 1 calc R . . . .
C33 C 0.7055(7) 1.1223(5) -0.0769(5) 0.0851(18) Uani 1 1 d . U . . .
H33A H 0.635252 1.110664 -0.109807 0.102 Uiso 1 1 calc R . . . .
H33B H 0.699199 1.173717 -0.055476 0.102 Uiso 1 1 calc R . . . .
C6 C 0.9660(7) 0.9626(4) 0.2715(5) 0.0745(17) Uani 1 1 d . U . . .
H6 H 1.003686 0.996855 0.307007 0.089 Uiso 1 1 calc R . . . .
C16 C 0.4651(7) 0.6894(4) 0.0573(5) 0.0705(15) Uani 1 1 d . U . . .
H16 H 0.424919 0.735732 0.035842 0.085 Uiso 1 1 calc R . . . .
C20 C 0.8836(6) 0.8134(5) -0.0729(5) 0.081(2) Uani 1 1 d . U . . .
H20A H 0.890528 0.820211 -0.018191 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.908409 0.859667 -0.096282 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.930160 0.770461 -0.084810 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.7490(7) 0.7820(5) -0.1883(5) 0.083(2) Uani 1 1 d . U . . .
H21A H 0.788156 0.734805 -0.197663 0.124 Uiso 1 1 calc GR . . . .
H21B H 0.781975 0.824321 -0.213452 0.124 Uiso 1 1 calc GR . . . .
H21C H 0.669705 0.777175 -0.207944 0.124 Uiso 1 1 calc GR . . . .
C31 C 0.8705(10) 1.0522(6) -0.0924(6) 0.106(2) Uani 1 1 d . U . . .
H31A H 0.872985 1.014670 -0.133308 0.128 Uiso 1 1 calc R . . . .
H31B H 0.947975 1.068652 -0.074767 0.128 Uiso 1 1 calc R . . . .
C17 C 0.5012(8) 0.7058(5) 0.1400(5) 0.097(2) Uani 1 1 d . U . . .
H17A H 0.546446 0.663438 0.162494 0.146 Uiso 1 1 calc GR . . . .
H17B H 0.434856 0.711939 0.166000 0.146 Uiso 1 1 calc GR . . . .
H17C H 0.545571 0.752617 0.144874 0.146 Uiso 1 1 calc GR . . . .
C18 C 0.3783(8) 0.6224(5) 0.0477(6) 0.102(3) Uani 1 1 d . U . . .
H18A H 0.356876 0.612307 -0.005911 0.153 Uiso 1 1 calc GR . . . .
H18B H 0.311735 0.636498 0.070967 0.153 Uiso 1 1 calc GR . . . .
H18C H 0.412032 0.576704 0.072211 0.153 Uiso 1 1 calc GR . . . .
C32 C 0.8012(8) 1.1187(6) -0.1202(6) 0.109(2) Uani 1 1 d . U . . .
H32A H 0.845831 1.166040 -0.113054 0.131 Uiso 1 1 calc R . . . .
H32B H 0.774844 1.112878 -0.174483 0.131 Uiso 1 1 calc R . . . .
C28 C 0.8340(9) 1.2543(6) 0.1269(7) 0.114(2) Uani 1 1 d . U . . .
H28A H 0.833153 1.277792 0.076626 0.136 Uiso 1 1 calc R . . . .
H28B H 0.905518 1.267811 0.157458 0.136 Uiso 1 1 calc R . . . .
C27 C 0.7393(8) 1.2837(6) 0.1636(7) 0.107(2) Uani 1 1 d . U . . .
H27A H 0.765535 1.301929 0.215068 0.128 Uiso 1 1 calc R . . . .
H27B H 0.702033 1.326296 0.134214 0.128 Uiso 1 1 calc R . . . .
C24 C 0.3669(12) 1.0416(7) 0.3307(7) 0.148(4) Uani 1 1 d . U . . .
H24A H 0.298321 1.033873 0.295980 0.222 Uiso 1 1 calc GR . . . .
H24B H 0.368833 1.093879 0.349771 0.222 Uiso 1 1 calc GR . . . .
H24C H 0.368534 1.006015 0.372828 0.222 Uiso 1 1 calc GR . . . .
C25 C 0.5153(13) 0.9189(8) 0.2820(8) 0.153(4) Uani 1 1 d . U . . .
H25A H 0.442461 0.893415 0.274131 0.229 Uiso 1 1 calc GR . . . .
H25B H 0.554475 0.904498 0.331210 0.229 Uiso 1 1 calc GR . . . .
H25C H 0.559970 0.903754 0.242426 0.229 Uiso 1 1 calc GR . . . .
C23 C 0.6185(14) 1.0680(9) 0.3313(8) 0.174(5) Uani 1 1 d . U . . .
H23A H 0.643400 1.037197 0.375831 0.261 Uiso 1 1 calc GR . . . .
H23B H 0.600209 1.119371 0.347000 0.261 Uiso 1 1 calc GR . . . .
H23C H 0.678437 1.070689 0.299083 0.261 Uiso 1 1 calc GR . . . .
C2 C 0.7812(5) 0.8215(3) 0.1120(3) 0.0484(11) Uani 1 1 d . U . . .
H2 H 0.784629 0.770170 0.096052 0.058 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er1 3.7935(5) 3_675 ?
Er1 O1 2.256(4) 3_675 ?
Er1 O1 2.259(3) . ?
Er1 O3 2.454(4) . ?
Er1 N1 2.331(5) . ?
Er1 O2 2.347(4) . ?
Er1 C22 2.367(7) . ?
N2 C10 1.422(6) . ?
N2 C9 1.283(6) . ?
C10 C15 1.390(9) . ?
C10 C11 1.416(8) . ?
C15 C14 1.398(8) . ?
C15 C19 1.522(9) . ?
C11 C12 1.393(9) . ?
C11 C16 1.511(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.363(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.365(10) . ?
C12 H12 0.9300 . ?
Si1 C22 1.823(8) . ?
Si1 C24 1.873(12) . ?
Si1 C25 1.835(13) . ?
Si1 C23 1.798(15) . ?
O1 C9 1.330(6) . ?
O3 C30 1.423(8) . ?
O3 C33 1.440(9) . ?
N1 C8 1.384(8) . ?
N1 C1 1.384(7) . ?
O2 C26 1.449(8) . ?
O2 C29 1.445(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C3 C8 1.413(8) . ?
C3 C4 1.407(8) . ?
C3 C2 1.400(8) . ?
C8 C7 1.397(9) . ?
C9 C1 1.487(7) . ?
C1 C2 1.379(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.443(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.437(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.386(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.364(10) . ?
C19 H19 0.9800 . ?
C19 C20 1.513(9) . ?
C19 C21 1.504(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.439(11) . ?
C6 H6 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.488(12) . ?
C16 C18 1.539(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.456(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.449(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C2 H2 0.9300 . ?

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 Er1 Er1 32.86(8) 3_675 3_675 ?
O1 Er1 Er1 32.81(9) . 3_675 ?
O1 Er1 O1 65.68(14) 3_675 . ?
O1 Er1 O3 87.61(14) . . ?
O1 Er1 O3 82.11(15) 3_675 . ?
O1 Er1 N1 132.33(14) 3_675 . ?
O1 Er1 N1 68.61(15) . . ?
O1 Er1 O2 120.47(16) 3_675 . ?
O1 Er1 O2 161.85(14) . . ?
O1 Er1 C22 99.0(2) 3_675 . ?
O1 Er1 C22 102.5(2) . . ?
O3 Er1 Er1 83.89(11) . 3_675 ?
N1 Er1 Er1 100.56(11) . 3_675 ?
N1 Er1 O3 83.23(16) . . ?
N1 Er1 O2 99.68(18) . . ?
N1 Er1 C22 103.3(2) . . ?
O2 Er1 Er1 150.16(14) . 3_675 ?
O2 Er1 O3 76.98(15) . . ?
O2 Er1 C22 93.6(2) . . ?
C22 Er1 Er1 102.8(2) . 3_675 ?
C22 Er1 O3 169.4(2) . . ?
C9 N2 C10 123.4(5) . . ?
C15 C10 N2 122.0(5) . . ?
C15 C10 C11 120.1(5) . . ?
C11 C10 N2 117.6(5) . . ?
C10 C15 C14 119.0(6) . . ?
C10 C15 C19 122.3(5) . . ?
C14 C15 C19 118.7(6) . . ?
C10 C11 C16 121.0(5) . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 C16 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.7(7) . . ?
C13 C14 H14 119.7 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.9(6) . . ?
C12 C13 H13 119.6 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(7) . . ?
C13 C12 H12 119.6 . . ?
C22 Si1 C24 114.2(5) . . ?
C22 Si1 C25 109.7(5) . . ?
C25 Si1 C24 104.9(6) . . ?
C23 Si1 C22 110.7(6) . . ?
C23 Si1 C24 109.7(7) . . ?
C23 Si1 C25 107.4(7) . . ?
Er1 O1 Er1 114.32(14) 3_675 . ?
C9 O1 Er1 117.5(3) . 3_675 ?
C9 O1 Er1 124.9(3) . . ?
C30 O3 Er1 128.2(4) . . ?
C30 O3 C33 108.9(5) . . ?
C33 O3 Er1 122.4(4) . . ?
C8 N1 Er1 138.0(4) . . ?
C1 N1 Er1 118.2(4) . . ?
C1 N1 C8 103.7(5) . . ?
C26 O2 Er1 121.7(4) . . ?
C29 O2 Er1 131.3(4) . . ?
C29 O2 C26 106.7(5) . . ?
Er1 C22 H22A 104.3 . . ?
Er1 C22 H22B 104.3 . . ?
Si1 C22 Er1 131.9(4) . . ?
Si1 C22 H22A 104.3 . . ?
Si1 C22 H22B 104.3 . . ?
H22A C22 H22B 105.6 . . ?
C4 C3 C8 119.5(6) . . ?
C2 C3 C8 106.0(5) . . ?
C2 C3 C4 134.4(6) . . ?
N1 C8 C3 111.2(5) . . ?
N1 C8 C7 128.4(6) . . ?
C7 C8 C3 120.4(6) . . ?
N2 C9 O1 116.9(5) . . ?
N2 C9 C1 131.0(5) . . ?
O1 C9 C1 112.1(4) . . ?
N1 C1 C9 115.7(5) . . ?
C2 C1 N1 112.8(5) . . ?
C2 C1 C9 131.6(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
O2 C26 H26A 110.2 . . ?
O2 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 O2 107.6(6) . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
O3 C30 H30A 110.2 . . ?
O3 C30 H30B 110.2 . . ?
O3 C30 C31 107.7(7) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
O2 C29 H29A 110.4 . . ?
O2 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C28 C29 O2 106.7(7) . . ?
C28 C29 H29A 110.4 . . ?
C28 C29 H29B 110.4 . . ?
C8 C7 H7 121.0 . . ?
C6 C7 C8 118.0(7) . . ?
C6 C7 H7 121.0 . . ?
C15 C19 H19 107.4 . . ?
C20 C19 C15 112.8(6) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 C15 111.4(6) . . ?
C21 C19 H19 107.4 . . ?
C21 C19 C20 110.1(6) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
O3 C33 H33A 110.3 . . ?
O3 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C32 C33 O3 107.1(7) . . ?
C32 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
C7 C6 C5 122.4(7) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C11 C16 H16 106.6 . . ?
C11 C16 C18 114.7(6) . . ?
C17 C16 C11 111.0(7) . . ?
C17 C16 H16 106.6 . . ?
C17 C16 C18 110.8(7) . . ?
C18 C16 H16 106.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
C30 C31 C32 107.7(8) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C33 C32 C31 107.5(8) . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C29 C28 C27 109.8(8) . . ?
H28A C28 H28B 108.2 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C26 C27 C28 105.7(7) . . ?
C26 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C2 H2 126.9 . . ?
C1 C2 C3 106.2(5) . . ?
C1 C2 H2 126.9 . . ?

_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_1e
_database_code_depnum_ccdc_archive 'CCDC 1574052'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H49 N2 O3 Si Yb)'
_chemical_formula_sum            'C66 H98 N4 O6 Si2 Yb2'
_chemical_formula_weight         1445.74
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7367(7)
_cell_length_b                   18.4753(11)
_cell_length_c                   18.9841(12)
_cell_angle_alpha                87.5120(10)
_cell_angle_beta                 77.8380(10)
_cell_angle_gamma                75.5950(10)
_cell_volume                     3897.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44382
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10778
_reflns_number_total             17355
_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 SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         0.958
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         17355
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      0.827
_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)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0808
_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. Rigid bond restraints
 O2, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C49(H49), C52(H52)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C55(H55A,H55B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
  C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45), C46(H46), C47(H47)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_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 0.43115(2) 0.53410(2) 0.42029(2) 0.04510(6) Uani 1 1 d . . . . .
Si1 Si 0.65655(15) 0.46452(9) 0.24688(9) 0.0866(5) Uani 1 1 d . . . . .
O1 O 0.4946(2) 0.43610(13) 0.48783(14) 0.0460(6) Uani 1 1 d . . . . .
O2 O 0.2420(2) 0.56516(17) 0.50298(16) 0.0633(8) Uani 1 1 d . U . . .
O3 O 0.3156(3) 0.62974(17) 0.36035(18) 0.0698(9) Uani 1 1 d . . . . .
N1 N 0.3641(3) 0.43320(18) 0.39269(18) 0.0509(8) Uani 1 1 d . . . . .
N2 N 0.4995(3) 0.32209(18) 0.53309(19) 0.0533(9) Uani 1 1 d . . . . .
C1 C 0.3909(3) 0.3693(2) 0.4335(2) 0.0475(9) Uani 1 1 d . . . . .
C2 C 0.3442(3) 0.3132(2) 0.4142(2) 0.0542(11) Uani 1 1 d . . . . .
H2 H 0.350273 0.266004 0.434443 0.065 Uiso 1 1 calc R . . . .
C3 C 0.2853(3) 0.3421(2) 0.3573(2) 0.0506(10) Uani 1 1 d . . . . .
C4 C 0.2239(4) 0.3123(3) 0.3148(3) 0.0674(13) Uani 1 1 d . . . . .
H4 H 0.214432 0.263799 0.322032 0.081 Uiso 1 1 calc R . . . .
C5 C 0.1778(4) 0.3563(3) 0.2621(3) 0.0757(14) Uani 1 1 d . . . . .
H5 H 0.137011 0.337287 0.233158 0.091 Uiso 1 1 calc R . . . .
C6 C 0.1916(5) 0.4283(3) 0.2516(3) 0.0822(16) Uani 1 1 d . . . . .
H6 H 0.158893 0.457094 0.215996 0.099 Uiso 1 1 calc R . . . .
C7 C 0.2525(4) 0.4587(3) 0.2925(3) 0.0763(14) Uani 1 1 d . . . . .
H7 H 0.261674 0.507107 0.284476 0.092 Uiso 1 1 calc R . . . .
C8 C 0.3001(3) 0.4148(2) 0.3464(2) 0.0499(10) Uani 1 1 d . . . . .
C9 C 0.4640(3) 0.3705(2) 0.4884(2) 0.0454(9) Uani 1 1 d . . . . .
C10 C 0.4687(4) 0.2518(2) 0.5400(3) 0.0637(13) Uani 1 1 d . . . . .
C11 C 0.5441(5) 0.1909(3) 0.4977(3) 0.0783(15) Uani 1 1 d . . . . .
C12 C 0.5180(7) 0.1203(3) 0.5088(4) 0.106(2) Uani 1 1 d . . . . .
H12 H 0.566378 0.079345 0.481209 0.128 Uiso 1 1 calc R . . . .
C13 C 0.4203(8) 0.1121(4) 0.5608(5) 0.121(3) Uani 1 1 d . . . . .
H13 H 0.403710 0.065304 0.567740 0.145 Uiso 1 1 calc R . . . .
C14 C 0.3474(6) 0.1714(4) 0.6024(4) 0.103(2) Uani 1 1 d . . . . .
H14 H 0.283216 0.164116 0.637743 0.123 Uiso 1 1 calc R . . . .
C15 C 0.3688(5) 0.2433(3) 0.5920(3) 0.0726(14) Uani 1 1 d . . . . .
C16 C 0.6498(6) 0.1991(3) 0.4400(4) 0.108(2) Uani 1 1 d . . . . .
H16 H 0.645722 0.252619 0.434780 0.129 Uiso 1 1 calc R . . . .
C17 C 0.6518(8) 0.1686(5) 0.3657(5) 0.173(4) Uani 1 1 d . . . . .
H17A H 0.577413 0.191498 0.351321 0.259 Uiso 1 1 calc GR . . . .
H17B H 0.661756 0.115480 0.368180 0.259 Uiso 1 1 calc GR . . . .
H17C H 0.717365 0.179904 0.331142 0.259 Uiso 1 1 calc GR . . . .
C18 C 0.7662(7) 0.1627(5) 0.4638(6) 0.205(5) Uani 1 1 d . . . . .
H18A H 0.765341 0.183086 0.509582 0.308 Uiso 1 1 calc GR . . . .
H18B H 0.832810 0.172062 0.428761 0.308 Uiso 1 1 calc GR . . . .
H18C H 0.774215 0.109742 0.468018 0.308 Uiso 1 1 calc GR . . . .
C19 C 0.2848(5) 0.3074(3) 0.6364(3) 0.0890(17) Uani 1 1 d . . . . .
H19 H 0.317504 0.351307 0.624013 0.107 Uiso 1 1 calc R . . . .
C20 C 0.1597(6) 0.3260(4) 0.6189(4) 0.133(3) Uani 1 1 d . . . . .
H20A H 0.166018 0.335484 0.568290 0.199 Uiso 1 1 calc GR . . . .
H20B H 0.110597 0.369659 0.645754 0.199 Uiso 1 1 calc GR . . . .
H20C H 0.123723 0.284698 0.631696 0.199 Uiso 1 1 calc GR . . . .
C21 C 0.2778(7) 0.2945(4) 0.7174(3) 0.132(3) Uani 1 1 d . . . . .
H21A H 0.247545 0.251184 0.731453 0.198 Uiso 1 1 calc GR . . . .
H21B H 0.224901 0.337385 0.743813 0.198 Uiso 1 1 calc GR . . . .
H21C H 0.356542 0.286980 0.727722 0.198 Uiso 1 1 calc GR . . . .
C22 C 0.6016(4) 0.5238(3) 0.3292(3) 0.0696(13) Uani 1 1 d . . . . .
H22A H 0.596820 0.574399 0.311763 0.084 Uiso 1 1 calc R . . . .
H22B H 0.667963 0.512262 0.354178 0.084 Uiso 1 1 calc R . . . .
C23 C 0.5436(6) 0.4811(4) 0.1883(3) 0.114(2) Uani 1 1 d . . . . .
H23A H 0.476228 0.462018 0.211332 0.171 Uiso 1 1 calc GR . . . .
H23B H 0.579619 0.456124 0.142819 0.171 Uiso 1 1 calc GR . . . .
H23C H 0.516939 0.533800 0.180632 0.171 Uiso 1 1 calc GR . . . .
C24 C 0.7991(6) 0.4805(5) 0.1902(4) 0.165(3) Uani 1 1 d . . . . .
H24A H 0.791363 0.533193 0.183557 0.247 Uiso 1 1 calc GR . . . .
H24B H 0.814300 0.456515 0.144108 0.247 Uiso 1 1 calc GR . . . .
H24C H 0.864632 0.460032 0.213766 0.247 Uiso 1 1 calc GR . . . .
C25 C 0.6865(7) 0.3640(3) 0.2717(4) 0.142(3) Uani 1 1 d . . . . .
H25A H 0.730083 0.355850 0.309975 0.213 Uiso 1 1 calc GR . . . .
H25B H 0.733269 0.334171 0.230531 0.213 Uiso 1 1 calc GR . . . .
H25C H 0.611618 0.350157 0.287329 0.213 Uiso 1 1 calc GR . . . .
C26 C 0.1557(5) 0.5216(3) 0.5215(3) 0.0983(17) Uani 1 1 d . U . . .
H26A H 0.190798 0.474271 0.541809 0.118 Uiso 1 1 calc R . . . .
H26B H 0.128029 0.511531 0.479060 0.118 Uiso 1 1 calc R . . . .
C27 C 0.0558(6) 0.5651(4) 0.5744(4) 0.140(2) Uani 1 1 d . U . . .
H27A H -0.013562 0.583786 0.552652 0.168 Uiso 1 1 calc R . . . .
H27B H 0.033677 0.533921 0.614795 0.168 Uiso 1 1 calc R . . . .
C28 C 0.0923(5) 0.6252(4) 0.5981(4) 0.133(2) Uani 1 1 d . U . . .
H28A H 0.099881 0.618366 0.648042 0.160 Uiso 1 1 calc R . . . .
H28B H 0.033640 0.671849 0.594437 0.160 Uiso 1 1 calc R . . . .
C29 C 0.2084(5) 0.6267(3) 0.5520(3) 0.0936(16) Uani 1 1 d . U . . .
H29A H 0.202188 0.673274 0.525795 0.112 Uiso 1 1 calc R . . . .
H29B H 0.268499 0.622718 0.581081 0.112 Uiso 1 1 calc R . . . .
C30 C 0.1871(5) 0.6525(3) 0.3656(3) 0.0978(19) Uani 1 1 d . . . . .
H30A H 0.155429 0.609399 0.361645 0.117 Uiso 1 1 calc R . . . .
H30B H 0.147603 0.677260 0.411453 0.117 Uiso 1 1 calc R . . . .
C31 C 0.1674(7) 0.7032(5) 0.3068(4) 0.156(4) Uani 1 1 d . . . . .
H31A H 0.157304 0.677028 0.266169 0.187 Uiso 1 1 calc R . . . .
H31B H 0.095991 0.743342 0.321725 0.187 Uiso 1 1 calc R . . . .
C32 C 0.2717(8) 0.7322(5) 0.2876(5) 0.168(4) Uani 1 1 d . . . . .
H32A H 0.293865 0.736242 0.235608 0.202 Uiso 1 1 calc R . . . .
H32B H 0.255741 0.781482 0.308709 0.202 Uiso 1 1 calc R . . . .
C33 C 0.3666(5) 0.6821(4) 0.3140(4) 0.121(3) Uani 1 1 d . . . . .
H33A H 0.404671 0.709475 0.340587 0.146 Uiso 1 1 calc R . . . .
H33B H 0.426810 0.655900 0.274212 0.146 Uiso 1 1 calc R . . . .
Yb2 Yb 0.53176(2) 0.04336(2) 0.07907(2) 0.04569(6) Uani 1 1 d . . . . .
Si2 Si 0.37126(13) -0.01903(9) 0.25593(8) 0.0761(4) Uani 1 1 d . . . . .
O4 O 0.4398(2) 0.06088(14) -0.01450(14) 0.0494(7) Uani 1 1 d . . . . .
O5 O 0.6943(2) 0.07497(16) -0.00746(15) 0.0592(8) Uani 1 1 d . . . . .
O6 O 0.5574(3) 0.14557(17) 0.13610(18) 0.0704(9) Uani 1 1 d . . . . .
N3 N 0.3141(3) 0.04972(18) -0.10911(17) 0.0490(8) Uani 1 1 d . . . . .
N4 N 0.3382(3) 0.17225(18) 0.03165(18) 0.0489(8) Uani 1 1 d . . . . .
C34 C 0.2839(3) 0.1177(2) -0.0715(2) 0.0465(9) Uani 1 1 d . . . . .
C35 C 0.1937(3) 0.1699(3) -0.0956(2) 0.0563(11) Uani 1 1 d . . . . .
H35 H 0.158786 0.218428 -0.078497 0.068 Uiso 1 1 calc R . . . .
C36 C 0.1657(3) 0.1337(2) -0.1519(2) 0.0514(10) Uani 1 1 d . . . . .
C37 C 0.0832(4) 0.1569(3) -0.1979(3) 0.0660(13) Uani 1 1 d . . . . .
H37 H 0.033749 0.205006 -0.194696 0.079 Uiso 1 1 calc R . . . .
C38 C 0.0783(4) 0.1063(3) -0.2475(3) 0.0745(15) Uani 1 1 d . . . . .
H38 H 0.024310 0.120442 -0.278043 0.089 Uiso 1 1 calc R . . . .
C39 C 0.1532(5) 0.0339(3) -0.2527(3) 0.0803(15) Uani 1 1 d . . . . .
H39 H 0.148116 0.000991 -0.287031 0.096 Uiso 1 1 calc R . . . .
C40 C 0.2327(4) 0.0105(3) -0.2092(3) 0.0715(14) Uani 1 1 d . . . . .
H40 H 0.281717 -0.037823 -0.213281 0.086 Uiso 1 1 calc R . . . .
C41 C 0.2396(3) 0.0605(2) -0.1579(2) 0.0504(10) Uani 1 1 d . . . . .
C42 C 0.3505(3) 0.1222(2) -0.0150(2) 0.0451(9) Uani 1 1 d . . . . .
C43 C 0.2465(4) 0.2400(2) 0.0391(2) 0.0527(10) Uani 1 1 d . . . . .
C44 C 0.1326(4) 0.2433(3) 0.0820(3) 0.0631(12) Uani 1 1 d . . . . .
C45 C 0.0493(4) 0.3115(3) 0.0918(3) 0.0806(15) Uani 1 1 d . . . . .
H45 H -0.027439 0.314224 0.118930 0.097 Uiso 1 1 calc R . . . .
C46 C 0.0779(5) 0.3754(3) 0.0621(3) 0.0955(18) Uani 1 1 d . . . . .
H46 H 0.020967 0.420944 0.069826 0.115 Uiso 1 1 calc R . . . .
C47 C 0.1886(5) 0.3723(3) 0.0218(3) 0.0838(16) Uani 1 1 d . . . . .
H47 H 0.206473 0.415774 0.000987 0.101 Uiso 1 1 calc R . . . .
C48 C 0.2753(4) 0.3060(3) 0.0109(3) 0.0648(12) Uani 1 1 d . . . . .
C49 C 0.0968(4) 0.1752(3) 0.1171(3) 0.0729(14) Uani 1 1 d . . . . .
H49 H 0.166893 0.132705 0.104992 0.088 Uiso 1 1 calc R . . . .
C50 C 0.0631(5) 0.1820(3) 0.1986(3) 0.106(2) Uani 1 1 d . . . . .
H50A H 0.129751 0.189809 0.216557 0.159 Uiso 1 1 calc GR . . . .
H50B H 0.043378 0.136933 0.218449 0.159 Uiso 1 1 calc GR . . . .
H50C H -0.005050 0.223561 0.212266 0.159 Uiso 1 1 calc GR . . . .
C51 C -0.0063(4) 0.1571(3) 0.0875(4) 0.104(2) Uani 1 1 d . . . . .
H51A H -0.074994 0.199073 0.095931 0.156 Uiso 1 1 calc GR . . . .
H51B H -0.027440 0.114111 0.111610 0.156 Uiso 1 1 calc GR . . . .
H51C H 0.019617 0.147037 0.036720 0.156 Uiso 1 1 calc GR . . . .
C52 C 0.4029(5) 0.3047(3) -0.0307(3) 0.0877(17) Uani 1 1 d . . . . .
H52 H 0.457599 0.260807 -0.014935 0.105 Uiso 1 1 calc R . . . .
C53 C 0.4455(6) 0.3741(4) -0.0159(4) 0.132(3) Uani 1 1 d . . . . .
H53A H 0.528509 0.367688 -0.038785 0.197 Uiso 1 1 calc GR . . . .
H53B H 0.436296 0.380270 0.035130 0.197 Uiso 1 1 calc GR . . . .
H53C H 0.398013 0.417672 -0.034774 0.197 Uiso 1 1 calc GR . . . .
C54 C 0.4108(6) 0.2953(4) -0.1109(4) 0.131(3) Uani 1 1 d . . . . .
H54A H 0.396999 0.247768 -0.119713 0.196 Uiso 1 1 calc GR . . . .
H54B H 0.489267 0.297820 -0.136945 0.196 Uiso 1 1 calc GR . . . .
H54C H 0.351130 0.334499 -0.126720 0.196 Uiso 1 1 calc GR . . . .
C55 C 0.3708(4) 0.0287(3) 0.1684(2) 0.0621(12) Uani 1 1 d . . . . .
H55A H 0.322369 0.079063 0.180368 0.074 Uiso 1 1 calc R . . . .
H55B H 0.324123 0.005090 0.144417 0.074 Uiso 1 1 calc R . . . .
C56 C 0.4291(6) 0.0344(4) 0.3168(3) 0.106(2) Uani 1 1 d . . . . .
H56A H 0.514782 0.025790 0.301895 0.159 Uiso 1 1 calc GR . . . .
H56B H 0.409233 0.017989 0.365520 0.159 Uiso 1 1 calc GR . . . .
H56C H 0.392718 0.086856 0.314124 0.159 Uiso 1 1 calc GR . . . .
C57 C 0.2167(5) -0.0276(4) 0.3049(3) 0.120(2) Uani 1 1 d . . . . .
H57A H 0.163182 0.021254 0.312750 0.179 Uiso 1 1 calc GR . . . .
H57B H 0.222339 -0.051398 0.350429 0.179 Uiso 1 1 calc GR . . . .
H57C H 0.186281 -0.057028 0.276270 0.179 Uiso 1 1 calc GR . . . .
C58 C 0.4668(5) -0.1166(3) 0.2444(3) 0.104(2) Uani 1 1 d . . . . .
H58A H 0.434008 -0.145029 0.216261 0.157 Uiso 1 1 calc GR . . . .
H58B H 0.468535 -0.139090 0.290831 0.157 Uiso 1 1 calc GR . . . .
H58C H 0.547025 -0.115826 0.220205 0.157 Uiso 1 1 calc GR . . . .
C59 C 0.6789(4) 0.1329(3) -0.0608(3) 0.0758(14) Uani 1 1 d . . . . .
H59A H 0.647430 0.181560 -0.037500 0.091 Uiso 1 1 calc R . . . .
H59B H 0.623024 0.125234 -0.089130 0.091 Uiso 1 1 calc R . . . .
C60 C 0.7981(5) 0.1284(4) -0.1072(4) 0.126(3) Uani 1 1 d . . . . .
H60A H 0.796509 0.118697 -0.156712 0.151 Uiso 1 1 calc R . . . .
H60B H 0.820711 0.175207 -0.105268 0.151 Uiso 1 1 calc R . . . .
C61 C 0.8812(5) 0.0698(4) -0.0818(4) 0.134(3) Uani 1 1 d . . . . .
H61A H 0.941434 0.089548 -0.066458 0.161 Uiso 1 1 calc R . . . .
H61B H 0.921711 0.033873 -0.120361 0.161 Uiso 1 1 calc R . . . .
C62 C 0.8191(4) 0.0328(3) -0.0212(3) 0.0779(15) Uani 1 1 d . . . . .
H62A H 0.825634 -0.018687 -0.033423 0.093 Uiso 1 1 calc R . . . .
H62B H 0.853358 0.033497 0.020975 0.093 Uiso 1 1 calc R . . . .
C63 C 0.6606(5) 0.1776(3) 0.1285(4) 0.0962(19) Uani 1 1 d . . . . .
H63A H 0.700517 0.163555 0.168703 0.115 Uiso 1 1 calc R . . . .
H63B H 0.717849 0.160521 0.084122 0.115 Uiso 1 1 calc R . . . .
C64 C 0.6125(7) 0.2577(4) 0.1276(5) 0.149(3) Uani 1 1 d . . . . .
H64A H 0.609288 0.274623 0.078823 0.179 Uiso 1 1 calc R . . . .
H64B H 0.662355 0.283389 0.146767 0.179 Uiso 1 1 calc R . . . .
C65 C 0.4908(6) 0.2726(4) 0.1731(4) 0.142(3) Uani 1 1 d . . . . .
H65A H 0.435149 0.309960 0.151231 0.170 Uiso 1 1 calc R . . . .
H65B H 0.490831 0.290407 0.220421 0.170 Uiso 1 1 calc R . . . .
C66 C 0.4564(4) 0.2002(3) 0.1786(3) 0.0764(14) Uani 1 1 d . . . . .
H66A H 0.440971 0.184776 0.228513 0.092 Uiso 1 1 calc R . . . .
H66B H 0.384242 0.204647 0.159816 0.092 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb1 3.7515(4) 2_666 ?
Yb1 O1 2.237(2) . ?
Yb1 O1 2.251(2) 2_666 ?
Yb1 O2 2.387(3) . ?
Yb1 O3 2.354(3) . ?
Yb1 N1 2.315(3) . ?
Yb1 C1 3.186(4) . ?
Yb1 C9 3.143(4) 2_666 ?
Yb1 C9 3.201(4) . ?
Yb1 C22 2.326(5) . ?
Si1 C22 1.853(5) . ?
Si1 C23 1.864(6) . ?
Si1 C24 1.872(7) . ?
Si1 C25 1.861(6) . ?
O1 C9 1.347(4) . ?
O2 C26 1.425(5) . ?
O2 C29 1.425(5) . ?
O3 C30 1.444(5) . ?
O3 C33 1.435(6) . ?
N1 C1 1.389(5) . ?
N1 C8 1.372(5) . ?
N2 C9 1.262(5) . ?
N2 C10 1.426(5) . ?
C1 C2 1.381(5) . ?
C1 C9 1.486(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.419(5) . ?
C3 C4 1.398(5) . ?
C3 C8 1.398(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(6) . ?
C10 C11 1.406(7) . ?
C10 C15 1.402(7) . ?
C11 C12 1.410(7) . ?
C11 C16 1.506(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.411(7) . ?
C15 C19 1.498(7) . ?
C16 H16 0.9800 . ?
C16 C17 1.535(9) . ?
C16 C18 1.516(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.526(8) . ?
C19 C21 1.534(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.461(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.408(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.462(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.446(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.428(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.426(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
Yb2 Yb2 3.7537(4) 2_655 ?
Yb2 O4 2.244(3) 2_655 ?
Yb2 O4 2.238(3) . ?
Yb2 O5 2.415(3) . ?
Yb2 O6 2.329(3) . ?
Yb2 N3 2.315(3) 2_655 ?
Yb2 N4 3.102(3) . ?
Yb2 C34 3.204(4) 2_655 ?
Yb2 C42 3.203(4) 2_655 ?
Yb2 C42 3.109(4) . ?
Yb2 C55 2.320(4) . ?
Si2 C55 1.847(5) . ?
Si2 C56 1.880(6) . ?
Si2 C57 1.898(6) . ?
Si2 C58 1.865(6) . ?
O4 C42 1.340(4) . ?
O5 C59 1.445(5) . ?
O5 C62 1.452(5) . ?
O6 C63 1.454(5) . ?
O6 C66 1.465(5) . ?
N3 C34 1.401(5) . ?
N3 C41 1.379(5) . ?
N4 C42 1.268(5) . ?
N4 C43 1.424(5) . ?
C34 C35 1.384(5) . ?
C34 C42 1.471(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.420(6) . ?
C36 C37 1.414(6) . ?
C36 C41 1.407(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.401(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.355(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.399(6) . ?
C43 C44 1.400(6) . ?
C43 C48 1.400(6) . ?
C44 C45 1.382(6) . ?
C44 C49 1.507(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.351(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(6) . ?
C48 C52 1.534(6) . ?
C49 H49 0.9800 . ?
C49 C50 1.516(7) . ?
C49 C51 1.548(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.543(7) . ?
C52 C54 1.521(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.473(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.408(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.467(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.448(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.472(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.485(7) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 Yb1 33.18(6) 2_666 2_666 ?
O1 Yb1 Yb1 33.42(6) . 2_666 ?
O1 Yb1 O1 66.60(10) . 2_666 ?
O1 Yb1 O2 90.19(10) . . ?
O1 Yb1 O2 84.74(10) 2_666 . ?
O1 Yb1 O3 164.99(9) . . ?
O1 Yb1 O3 119.36(10) 2_666 . ?
O1 Yb1 N1 70.02(10) . . ?
O1 Yb1 N1 134.89(10) 2_666 . ?
O1 Yb1 C1 47.11(9) . . ?
O1 Yb1 C1 112.36(9) 2_666 . ?
O1 Yb1 C9 86.00(10) 2_666 . ?
O1 Yb1 C9 87.67(10) . 2_666 ?
O1 Yb1 C9 20.24(9) . . ?
O1 Yb1 C9 21.88(9) 2_666 2_666 ?
O1 Yb1 C22 100.25(14) . . ?
O1 Yb1 C22 98.58(13) 2_666 . ?
O2 Yb1 Yb1 86.96(7) . 2_666 ?
O2 Yb1 C1 83.70(10) . . ?
O2 Yb1 C9 86.15(10) . . ?
O2 Yb1 C9 90.29(10) . 2_666 ?
O3 Yb1 Yb1 150.49(8) . 2_666 ?
O3 Yb1 O2 77.20(11) . . ?
O3 Yb1 C1 122.16(10) . . ?
O3 Yb1 C9 147.54(10) . . ?
O3 Yb1 C9 100.33(11) . 2_666 ?
N1 Yb1 Yb1 102.69(8) . 2_666 ?
N1 Yb1 O2 83.60(11) . . ?
N1 Yb1 O3 100.11(11) . . ?
N1 Yb1 C1 22.97(10) . . ?
N1 Yb1 C9 49.87(11) . . ?
N1 Yb1 C9 156.77(11) . 2_666 ?
N1 Yb1 C22 100.65(14) . . ?
C1 Yb1 Yb1 79.77(7) . 2_666 ?
C1 Yb1 C9 26.91(9) . . ?
C9 Yb1 Yb1 54.47(8) 2_666 2_666 ?
C9 Yb1 Yb1 53.02(7) . 2_666 ?
C9 Yb1 C1 134.13(10) 2_666 . ?
C9 Yb1 C9 107.50(8) 2_666 . ?
C22 Yb1 Yb1 101.28(12) . 2_666 ?
C22 Yb1 O2 169.53(14) . . ?
C22 Yb1 O3 92.58(14) . . ?
C22 Yb1 C1 103.98(13) . . ?
C22 Yb1 C9 89.33(13) . 2_666 ?
C22 Yb1 C9 103.93(13) . . ?
C22 Si1 C23 111.7(3) . . ?
C22 Si1 C24 113.2(3) . . ?
C22 Si1 C25 110.1(3) . . ?
C23 Si1 C24 107.0(3) . . ?
C23 Si1 C25 107.4(3) . . ?
C25 Si1 C24 107.3(4) . . ?
Yb1 O1 Yb1 113.40(10) . 2_666 ?
C9 O1 Yb1 119.6(2) . 2_666 ?
C9 O1 Yb1 124.7(2) . . ?
C26 O2 Yb1 128.0(3) . . ?
C29 O2 Yb1 122.8(3) . . ?
C29 O2 C26 108.4(4) . . ?
C30 O3 Yb1 130.1(3) . . ?
C33 O3 Yb1 122.7(3) . . ?
C33 O3 C30 107.0(4) . . ?
C1 N1 Yb1 116.5(2) . . ?
C8 N1 Yb1 139.3(3) . . ?
C8 N1 C1 104.2(3) . . ?
C9 N2 C10 122.3(3) . . ?
N1 C1 Yb1 40.56(18) . . ?
N1 C1 C9 117.6(3) . . ?
C2 C1 Yb1 152.5(3) . . ?
C2 C1 N1 112.0(3) . . ?
C2 C1 C9 130.4(4) . . ?
C9 C1 Yb1 77.1(2) . . ?
C1 C2 H2 126.9 . . ?
C1 C2 C3 106.1(4) . . ?
C3 C2 H2 126.9 . . ?
C4 C3 C2 133.4(4) . . ?
C8 C3 C2 105.6(3) . . ?
C8 C3 C4 121.0(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(5) . . ?
C8 C7 H7 120.8 . . ?
N1 C8 C3 112.0(4) . . ?
N1 C8 C7 128.3(4) . . ?
C3 C8 C7 119.7(4) . . ?
Yb1 C9 Yb1 72.50(8) 2_666 . ?
O1 C9 Yb1 38.53(16) . 2_666 ?
O1 C9 Yb1 35.09(16) . . ?
O1 C9 C1 111.0(3) . . ?
N2 C9 Yb1 80.0(2) . 2_666 ?
N2 C9 Yb1 152.5(3) . . ?
N2 C9 O1 117.6(3) . . ?
N2 C9 C1 131.4(4) . . ?
C1 C9 Yb1 76.0(2) . . ?
C1 C9 Yb1 147.7(3) . 2_666 ?
C11 C10 N2 119.1(5) . . ?
C11 C10 C15 121.2(5) . . ?
C15 C10 N2 119.5(4) . . ?
C10 C11 C12 118.7(6) . . ?
C10 C11 C16 122.2(5) . . ?
C12 C11 C16 119.1(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(6) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 118.2(6) . . ?
C10 C15 C19 122.5(4) . . ?
C14 C15 C19 119.3(5) . . ?
C11 C16 H16 107.4 . . ?
C11 C16 C17 114.5(6) . . ?
C11 C16 C18 110.0(7) . . ?
C17 C16 H16 107.4 . . ?
C18 C16 H16 107.4 . . ?
C18 C16 C17 110.0(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 107.1 . . ?
C15 C19 C20 112.1(5) . . ?
C15 C19 C21 112.2(5) . . ?
C20 C19 H19 107.1 . . ?
C21 C19 H19 107.1 . . ?
C21 C19 C20 110.9(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Yb1 C22 H22A 104.5 . . ?
Yb1 C22 H22B 104.5 . . ?
Si1 C22 Yb1 131.0(2) . . ?
Si1 C22 H22A 104.5 . . ?
Si1 C22 H22B 104.5 . . ?
H22A C22 H22B 105.7 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 110.4 . . ?
O2 C26 H26B 110.4 . . ?
O2 C26 C27 106.8(5) . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
C26 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 C26 108.4(5) . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
C27 C28 C29 107.2(5) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
O2 C29 C28 107.9(5) . . ?
O2 C29 H29A 110.1 . . ?
O2 C29 H29B 110.1 . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
O3 C30 H30A 110.5 . . ?
O3 C30 H30B 110.5 . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 O3 106.4(5) . . ?
C31 C30 H30A 110.5 . . ?
C31 C30 H30B 110.5 . . ?
C30 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 C30 106.0(6) . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 C31 107.8(6) . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
O3 C33 H33A 110.1 . . ?
O3 C33 H33B 110.1 . . ?
C32 C33 O3 107.9(5) . . ?
C32 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O4 Yb2 Yb2 33.07(7) 2_655 2_655 ?
O4 Yb2 Yb2 33.17(6) . 2_655 ?
O4 Yb2 O4 66.24(11) . 2_655 ?
O4 Yb2 O5 83.24(9) . . ?
O4 Yb2 O5 88.33(10) 2_655 . ?
O4 Yb2 O6 120.03(11) . . ?
O4 Yb2 O6 164.77(9) 2_655 . ?
O4 Yb2 N3 69.45(10) 2_655 2_655 ?
O4 Yb2 N3 133.73(10) . 2_655 ?
O4 Yb2 N4 110.89(9) 2_655 . ?
O4 Yb2 N4 45.61(9) . . ?
O4 Yb2 C34 111.44(9) . 2_655 ?
O4 Yb2 C34 46.52(9) 2_655 2_655 ?
O4 Yb2 C42 20.10(9) 2_655 2_655 ?
O4 Yb2 C42 87.47(10) 2_655 . ?
O4 Yb2 C42 22.25(9) . . ?
O4 Yb2 C42 85.27(10) . 2_655 ?
O4 Yb2 C55 99.14(13) 2_655 . ?
O4 Yb2 C55 98.61(13) . . ?
O5 Yb2 Yb2 84.98(7) . 2_655 ?
O5 Yb2 N4 93.32(9) . . ?
O5 Yb2 C34 83.10(10) . 2_655 ?
O5 Yb2 C42 90.19(9) . . ?
O5 Yb2 C42 83.93(9) . 2_655 ?
O6 Yb2 Yb2 151.06(8) . 2_655 ?
O6 Yb2 O5 79.12(10) . . ?
O6 Yb2 N4 78.73(10) . . ?
O6 Yb2 C34 122.39(10) . 2_655 ?
O6 Yb2 C42 101.05(11) . . ?
O6 Yb2 C42 147.09(10) . 2_655 ?
N3 Yb2 Yb2 101.67(8) 2_655 2_655 ?
N3 Yb2 O5 82.82(10) 2_655 . ?
N3 Yb2 O6 100.14(11) 2_655 . ?
N3 Yb2 N4 176.13(10) 2_655 . ?
N3 Yb2 C34 22.95(10) 2_655 2_655 ?
N3 Yb2 C42 49.49(10) 2_655 2_655 ?
N3 Yb2 C42 155.98(11) 2_655 . ?
N3 Yb2 C55 100.86(14) 2_655 . ?
N4 Yb2 Yb2 78.23(6) . 2_655 ?
N4 Yb2 C34 157.02(9) . 2_655 ?
N4 Yb2 C42 130.60(9) . 2_655 ?
N4 Yb2 C42 23.57(9) . . ?
C34 Yb2 Yb2 78.84(7) 2_655 2_655 ?
C34 Yb2 C42 26.55(9) 2_655 2_655 ?
C42 Yb2 Yb2 52.37(7) 2_655 2_655 ?
C42 Yb2 Yb2 54.67(8) . 2_655 ?
C42 Yb2 C34 133.47(10) . 2_655 ?
C42 Yb2 C42 107.04(8) . 2_655 ?
C55 Yb2 Yb2 100.61(11) . 2_655 ?
C55 Yb2 O5 172.43(13) . . ?
C55 Yb2 O6 93.67(14) . . ?
C55 Yb2 N4 82.94(13) . . ?
C55 Yb2 C34 102.89(13) . 2_655 ?
C55 Yb2 C42 88.95(13) . . ?
C55 Yb2 C42 103.51(13) . 2_655 ?
C55 Si2 C56 109.7(2) . . ?
C55 Si2 C57 113.4(3) . . ?
C55 Si2 C58 111.4(2) . . ?
C56 Si2 C57 107.3(3) . . ?
C58 Si2 C56 109.3(3) . . ?
C58 Si2 C57 105.6(3) . . ?
Yb2 O4 Yb2 113.76(11) . 2_655 ?
C42 O4 Yb2 118.5(2) . . ?
C42 O4 Yb2 124.8(2) . 2_655 ?
C59 O5 Yb2 124.5(2) . . ?
C62 O5 Yb2 125.7(3) . . ?
C62 O5 C59 109.2(3) . . ?
C63 O6 Yb2 131.0(3) . . ?
C63 O6 C66 105.5(4) . . ?
C66 O6 Yb2 122.5(2) . . ?
C34 N3 Yb2 117.0(2) . 2_655 ?
C41 N3 Yb2 138.1(3) . 2_655 ?
C41 N3 C34 104.9(3) . . ?
C42 N4 Yb2 78.5(2) . . ?
C42 N4 C43 123.4(3) . . ?
C43 N4 Yb2 156.7(3) . . ?
N3 C34 Yb2 40.09(18) . 2_655 ?
N3 C34 C42 116.8(3) . . ?
C35 C34 Yb2 151.9(3) . 2_655 ?
C35 C34 N3 111.9(3) . . ?
C35 C34 C42 131.3(4) . . ?
C42 C34 Yb2 76.7(2) . 2_655 ?
C34 C35 H35 127.2 . . ?
C34 C35 C36 105.6(4) . . ?
C36 C35 H35 127.2 . . ?
C37 C36 C35 133.2(4) . . ?
C37 C36 C41 119.7(4) . . ?
C41 C36 C35 107.0(4) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 C36 118.2(5) . . ?
C38 C37 H37 120.9 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.7(5) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.6(5) . . ?
C41 C40 H40 120.7 . . ?
N3 C41 C36 110.5(4) . . ?
N3 C41 C40 128.8(4) . . ?
C40 C41 C36 120.7(4) . . ?
Yb2 C42 Yb2 72.96(8) . 2_655 ?
O4 C42 Yb2 35.14(16) . 2_655 ?
O4 C42 Yb2 39.23(16) . . ?
O4 C42 C34 111.5(3) . . ?
N4 C42 Yb2 150.8(3) . 2_655 ?
N4 C42 Yb2 77.9(2) . . ?
N4 C42 O4 116.5(3) . . ?
N4 C42 C34 132.1(4) . . ?
C34 C42 Yb2 149.3(3) . . ?
C34 C42 Yb2 76.7(2) . 2_655 ?
C44 C43 N4 120.7(4) . . ?
C44 C43 C48 119.5(4) . . ?
C48 C43 N4 119.3(4) . . ?
C43 C44 C49 122.6(4) . . ?
C45 C44 C43 118.5(5) . . ?
C45 C44 C49 118.9(4) . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(5) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.1(5) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C52 120.4(4) . . ?
C47 C48 C43 119.4(4) . . ?
C47 C48 C52 120.2(4) . . ?
C44 C49 H49 107.3 . . ?
C44 C49 C51 111.8(4) . . ?
C50 C49 C44 112.6(4) . . ?
C50 C49 H49 107.3 . . ?
C50 C49 C51 110.2(5) . . ?
C51 C49 H49 107.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52 107.6 . . ?
C53 C52 C48 113.2(5) . . ?
C53 C52 H52 107.6 . . ?
C54 C52 C48 109.8(5) . . ?
C54 C52 H52 107.6 . . ?
C54 C52 C53 110.9(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Yb2 C55 H55A 104.9 . . ?
Yb2 C55 H55B 104.9 . . ?
Si2 C55 Yb2 129.4(2) . . ?
Si2 C55 H55A 104.9 . . ?
Si2 C55 H55B 104.9 . . ?
H55A C55 H55B 105.8 . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si2 C57 H57A 109.5 . . ?
Si2 C57 H57B 109.5 . . ?
Si2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 C59 H59A 110.3 . . ?
O5 C59 H59B 110.3 . . ?
O5 C59 C60 107.0(4) . . ?
H59A C59 H59B 108.6 . . ?
C60 C59 H59A 110.3 . . ?
C60 C59 H59B 110.3 . . ?
C59 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
H60A C60 H60B 108.5 . . ?
C61 C60 C59 107.8(5) . . ?
C61 C60 H60A 110.1 . . ?
C61 C60 H60B 110.1 . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
C60 C61 C62 110.0(5) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
O5 C62 C61 105.8(4) . . ?
O5 C62 H62A 110.6 . . ?
O5 C62 H62B 110.6 . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
O6 C63 H63A 110.6 . . ?
O6 C63 H63B 110.6 . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 O6 105.5(5) . . ?
C64 C63 H63A 110.6 . . ?
C64 C63 H63B 110.6 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
C63 C64 C65 106.1(6) . . ?
H64A C64 H64B 108.7 . . ?
C65 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
C64 C65 H65A 110.6 . . ?
C64 C65 H65B 110.6 . . ?
C64 C65 C66 105.8(5) . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 H65A 110.6 . . ?
C66 C65 H65B 110.6 . . ?
O6 C66 C65 106.8(4) . . ?
O6 C66 H66A 110.4 . . ?
O6 C66 H66B 110.4 . . ?
C65 C66 H66A 110.4 . . ?
C65 C66 H66B 110.4 . . ?
H66A C66 H66B 108.6 . . ?

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

data_1ec
_database_code_depnum_ccdc_archive 'CCDC 1574055'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H49 N4 O2 Si Yb'
_chemical_formula_sum            'C38 H49 N4 O2 Si Yb'
_chemical_formula_weight         794.94
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0440(10)
_cell_length_b                   13.8601(10)
_cell_length_c                   14.8195(11)
_cell_angle_alpha                97.3780(10)
_cell_angle_beta                 113.2400(10)
_cell_angle_gamma                114.7870(10)
_cell_volume                     2091.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.21
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.657
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21203
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.324
_diffrn_reflns_theta_min         1.598
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5107
_reflns_number_total             7595
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         0.816
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     801
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      0.947
_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)+(0.0477P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1078
_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
 Yb1-C22
 2.5 with sigma of 0.01
 C36-C37
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C6, C7, C30, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Yb1, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C22, C23, C24, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C28: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Yb1 \\sim C22: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Si1 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(Si1) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
5.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C28(H28)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
C1 C 0.8091(7) 0.2087(6) 0.1817(5) 0.0518(15) Uani 1 1 d . U . . .
C2 C 0.9257(7) 0.2898(6) 0.2688(5) 0.0555(16) Uani 1 1 d . U . . .
H2 H 0.940861 0.350547 0.317758 0.067 Uiso 1 1 calc R . . . .
C3 C 1.0180(7) 0.2615(6) 0.2685(6) 0.0575(16) Uani 1 1 d . U . . .
C4 C 1.1524(7) 0.3074(7) 0.3338(6) 0.0691(19) Uani 1 1 d . U . . .
H4 H 1.200397 0.371996 0.393414 0.083 Uiso 1 1 calc R . . . .
C5 C 1.2107(8) 0.2567(7) 0.3090(6) 0.073(2) Uani 1 1 d . U . . .
H5 H 1.299171 0.286575 0.353148 0.088 Uiso 1 1 calc R . . . .
C6 C 1.1445(7) 0.1631(7) 0.2214(6) 0.072(2) Uani 1 1 d . U . . .
H6 H 1.188992 0.131453 0.206756 0.087 Uiso 1 1 calc R . . . .
C7 C 1.0126(7) 0.1142(7) 0.1540(6) 0.0679(18) Uani 1 1 d . U . . .
H7 H 0.968247 0.050607 0.094129 0.081 Uiso 1 1 calc R . . . .
C8 C 0.9470(7) 0.1631(6) 0.1781(6) 0.0543(16) Uani 1 1 d . U . . .
C9 C 0.6784(7) 0.1915(6) 0.1461(5) 0.0467(15) Uani 1 1 d . U . . .
C10 C 0.7239(7) 0.3521(6) 0.2668(5) 0.0523(15) Uani 1 1 d . U . . .
C11 C 0.7877(7) 0.4560(6) 0.2540(6) 0.0627(17) Uani 1 1 d . U . . .
C12 C 0.8643(8) 0.5554(7) 0.3407(6) 0.076(2) Uani 1 1 d . U . . .
H12 H 0.908852 0.624228 0.333769 0.091 Uiso 1 1 calc R . . . .
C13 C 0.8753(8) 0.5540(7) 0.4358(6) 0.078(2) Uani 1 1 d . U . . .
H13 H 0.927107 0.621903 0.492603 0.094 Uiso 1 1 calc R . . . .
C14 C 0.8126(8) 0.4563(7) 0.4492(6) 0.071(2) Uani 1 1 d . U . . .
H14 H 0.820799 0.457273 0.514612 0.086 Uiso 1 1 calc R . . . .
C15 C 0.7355(7) 0.3535(6) 0.3653(6) 0.0586(17) Uani 1 1 d . U . . .
C16 C 0.7734(8) 0.4610(7) 0.1485(6) 0.078(2) Uani 1 1 d . U . . .
H16 H 0.734531 0.383203 0.102947 0.093 Uiso 1 1 calc R . . . .
C17 C 0.8990(10) 0.5319(8) 0.1503(8) 0.126(4) Uani 1 1 d . U . . .
H17A H 0.933670 0.610637 0.185375 0.189 Uiso 1 1 calc GR . . . .
H17B H 0.883252 0.519731 0.079718 0.189 Uiso 1 1 calc GR . . . .
H17C H 0.960347 0.510440 0.187073 0.189 Uiso 1 1 calc GR . . . .
C18 C 0.6793(10) 0.5000(8) 0.0983(7) 0.112(3) Uani 1 1 d . U . . .
H18A H 0.600454 0.455927 0.099587 0.168 Uiso 1 1 calc GR . . . .
H18B H 0.659692 0.490102 0.027020 0.168 Uiso 1 1 calc GR . . . .
H18C H 0.717931 0.578801 0.136641 0.168 Uiso 1 1 calc GR . . . .
C19 C 0.6653(8) 0.2438(7) 0.3806(6) 0.0676(19) Uani 1 1 d . U . . .
H19 H 0.604152 0.184891 0.310675 0.081 Uiso 1 1 calc R . . . .
C20 C 0.7580(9) 0.2056(7) 0.4432(7) 0.092(3) Uani 1 1 d . U . . .
H20A H 0.809851 0.204783 0.412021 0.138 Uiso 1 1 calc GR . . . .
H20B H 0.707934 0.130721 0.442007 0.138 Uiso 1 1 calc GR . . . .
H20C H 0.813972 0.257453 0.514439 0.138 Uiso 1 1 calc GR . . . .
C21 C 0.5843(9) 0.2479(8) 0.4321(7) 0.100(3) Uani 1 1 d . U . . .
H21A H 0.641594 0.300441 0.503052 0.151 Uiso 1 1 calc GR . . . .
H21B H 0.533750 0.173729 0.431870 0.151 Uiso 1 1 calc GR . . . .
H21C H 0.527074 0.272224 0.393354 0.151 Uiso 1 1 calc GR . . . .
C22 C 0.6256(8) 0.0269(7) -0.1598(5) 0.0736(10) Uani 1 1 d D U . . .
H22A H 0.609757 -0.038935 -0.207927 0.088 Uiso 1 1 calc R . . . .
H22B H 0.547584 0.030969 -0.192656 0.088 Uiso 1 1 calc R . . . .
C23 C 0.8938(8) 0.1350(7) -0.1363(7) 0.0859(12) Uani 1 1 d . U . . .
H23A H 0.914882 0.109897 -0.077578 0.129 Uiso 1 1 calc GR . . . .
H23B H 0.966343 0.207437 -0.119801 0.129 Uiso 1 1 calc GR . . . .
H23C H 0.874996 0.080805 -0.196509 0.129 Uiso 1 1 calc GR . . . .
C24 C 0.6932(8) 0.1648(7) -0.2955(6) 0.0883(15) Uani 1 1 d . U . . .
H24A H 0.670920 0.099472 -0.347580 0.132 Uiso 1 1 calc GR . . . .
H24B H 0.761508 0.231642 -0.292649 0.132 Uiso 1 1 calc GR . . . .
H24C H 0.618110 0.171847 -0.313607 0.132 Uiso 1 1 calc GR . . . .
C25 C 0.8103(8) 0.2843(7) -0.0685(7) 0.0876(14) Uani 1 1 d . U . . .
H25A H 0.739920 0.297767 -0.082994 0.131 Uiso 1 1 calc GR . . . .
H25B H 0.877494 0.344592 -0.073269 0.131 Uiso 1 1 calc GR . . . .
H25C H 0.844846 0.281482 0.000875 0.131 Uiso 1 1 calc GR . . . .
C26 C 0.7724(9) -0.1867(7) 0.0219(7) 0.081(2) Uani 1 1 d . U . . .
H26 H 0.832671 -0.142613 0.092259 0.098 Uiso 1 1 calc R . . . .
C27 C 0.6189(8) -0.2495(7) -0.1352(7) 0.0715(19) Uani 1 1 d . U . . .
H27 H 0.552005 -0.256728 -0.195879 0.086 Uiso 1 1 calc R . . . .
N4 N 0.6579(6) -0.3251(5) -0.1289(5) 0.0683(18) Uani 1 1 d . . . . .
C29 C 0.6076(10) -0.4282(8) -0.2100(7) 0.0798(19) Uani 1 1 d . U . . .
C30 C 0.4813(10) -0.4868(8) -0.2872(7) 0.093(2) Uani 1 1 d . U . . .
H30 H 0.426051 -0.461221 -0.286473 0.112 Uiso 1 1 calc R . . . .
C31 C 0.4335(11) -0.5840(8) -0.3672(8) 0.102(2) Uani 1 1 d . U . . .
H31 H 0.346305 -0.625827 -0.419380 0.122 Uiso 1 1 calc R . . . .
C32 C 0.5211(11) -0.6170(9) -0.3666(8) 0.102(3) Uani 1 1 d . U . . .
H32 H 0.492159 -0.680420 -0.420951 0.122 Uiso 1 1 calc R . . . .
C33 C 0.6415(11) -0.5618(8) -0.2924(8) 0.098(2) Uani 1 1 d . U . . .
H33 H 0.696058 -0.588166 -0.293296 0.118 Uiso 1 1 calc R . . . .
C34 C 0.6907(10) -0.4645(8) -0.2121(8) 0.094(2) Uani 1 1 d . U . . .
H34 H 0.778094 -0.424281 -0.160365 0.112 Uiso 1 1 calc R . . . .
C35 C 0.5388(10) -0.2157(8) 0.1012(7) 0.105(3) Uani 1 1 d . U . . .
H35A H 0.531212 -0.266573 0.044298 0.127 Uiso 1 1 calc R . . . .
H35B H 0.454013 -0.224424 0.080258 0.127 Uiso 1 1 calc R . . . .
C36 C 0.5832(11) -0.2429(8) 0.1959(7) 0.129(3) Uani 1 1 d D U . . .
H36A H 0.633378 -0.278336 0.195622 0.154 Uiso 1 1 calc R . . . .
H36B H 0.510179 -0.293362 0.202685 0.154 Uiso 1 1 calc R . . . .
C37 C 0.6656(11) -0.1308(8) 0.2820(7) 0.132(4) Uani 1 1 d D U . . .
H37A H 0.615153 -0.115511 0.308938 0.158 Uiso 1 1 calc R . . . .
H37B H 0.738097 -0.128058 0.339046 0.158 Uiso 1 1 calc R . . . .
C38 C 0.7121(9) -0.0487(8) 0.2337(7) 0.096(3) Uani 1 1 d . U . . .
H38A H 0.708741 0.017757 0.257810 0.115 Uiso 1 1 calc R . . . .
H38B H 0.801630 -0.024798 0.253162 0.115 Uiso 1 1 calc R . . . .
N1 N 0.8181(5) 0.1298(4) 0.1244(4) 0.0483(14) Uani 1 1 d . . . . .
N2 N 0.6388(5) 0.2498(4) 0.1803(4) 0.0449(14) Uani 1 1 d . . . . .
N3 N 0.6865(6) -0.1629(5) -0.0451(5) 0.0629(17) Uani 1 1 d . . . . .
C28 C 0.7565(9) -0.2849(7) -0.0301(7) 0.083(2) Uani 1 1 d . U . . .
H28 H 0.804798 -0.318142 -0.002419 0.100 Uiso 1 1 calc R . . . .
O2 O 0.6312(5) -0.1016(4) 0.1232(4) 0.0650(14) Uani 1 1 d . . . . .
Si1 Si 0.7499(3) 0.1480(2) -0.1649(2) 0.0756(6) Uani 1 1 d . U . . .
Yb1 Yb 0.62616(3) -0.02482(3) -0.01174(2) 0.04321(12) Uani 1 1 d D U . . .
O1 O 0.5858(4) 0.0969(3) 0.0614(3) 0.0441(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.374(9) . ?
C1 C9 1.469(9) . ?
C1 N1 1.371(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.414(9) . ?
C3 C4 1.409(9) . ?
C3 C8 1.417(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.344(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.409(9) . ?
C8 N1 1.368(8) . ?
C9 N2 1.276(8) . ?
C9 Yb1 3.157(7) 2_655 ?
C9 O1 1.344(7) . ?
C10 C11 1.411(9) . ?
C10 C15 1.403(9) . ?
C10 N2 1.406(8) . ?
C11 C12 1.388(9) . ?
C11 C16 1.515(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.346(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(9) . ?
C15 C19 1.512(10) . ?
C16 H16 0.9800 . ?
C16 C17 1.502(12) . ?
C16 C18 1.514(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.544(10) . ?
C19 C21 1.542(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 Si1 1.816(7) . ?
C22 Yb1 2.393(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si1 1.848(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si1 1.865(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si1 1.844(8) . ?
C26 H26 0.9300 . ?
C26 N3 1.367(9) . ?
C26 C28 1.363(11) . ?
C27 H27 0.9300 . ?
C27 N4 1.342(9) . ?
C27 N3 1.332(9) . ?
N4 C29 1.437(10) . ?
N4 C28 1.346(10) . ?
C29 C30 1.354(11) . ?
C29 C34 1.383(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.294(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(11) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.459(11) . ?
C35 O2 1.421(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.485(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.465(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 O2 1.419(9) . ?
N1 Yb1 2.310(5) . ?
N3 Yb1 2.419(6) . ?
C28 H28 0.9300 . ?
O2 Yb1 2.374(5) . ?
Yb1 Yb1 3.7639(7) 2_655 ?
Yb1 O1 2.241(4) . ?
Yb1 O1 2.253(4) 2_655 ?

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 C9 129.6(7) . . ?
N1 C1 C2 113.4(6) . . ?
N1 C1 C9 116.8(6) . . ?
C1 C2 H2 127.2 . . ?
C1 C2 C3 105.6(6) . . ?
C3 C2 H2 127.2 . . ?
C2 C3 C8 105.3(6) . . ?
C4 C3 C2 135.4(7) . . ?
C4 C3 C8 119.3(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(8) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(8) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(7) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C3 119.4(7) . . ?
N1 C8 C3 111.6(6) . . ?
N1 C8 C7 129.0(7) . . ?
C1 C9 Yb1 148.2(5) . 2_655 ?
N2 C9 C1 131.8(6) . . ?
N2 C9 Yb1 79.0(4) . 2_655 ?
N2 C9 O1 115.8(6) . . ?
O1 C9 C1 112.4(6) . . ?
O1 C9 Yb1 37.9(3) . 2_655 ?
C15 C10 C11 119.0(6) . . ?
C15 C10 N2 119.8(6) . . ?
N2 C10 C11 120.8(6) . . ?
C10 C11 C16 121.7(6) . . ?
C12 C11 C10 118.6(7) . . ?
C12 C11 C16 119.8(7) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(8) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(8) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(8) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C19 120.1(6) . . ?
C14 C15 C10 119.8(7) . . ?
C14 C15 C19 120.1(7) . . ?
C11 C16 H16 106.9 . . ?
C17 C16 C11 114.9(7) . . ?
C17 C16 H16 106.9 . . ?
C17 C16 C18 110.1(8) . . ?
C18 C16 C11 110.7(8) . . ?
C18 C16 H16 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 107.0 . . ?
C15 C19 C20 112.6(7) . . ?
C15 C19 C21 113.2(7) . . ?
C20 C19 H19 107.0 . . ?
C21 C19 H19 107.0 . . ?
C21 C19 C20 109.6(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 105.8 . . ?
Si1 C22 H22A 104.9 . . ?
Si1 C22 H22B 104.9 . . ?
Si1 C22 Yb1 129.4(4) . . ?
Yb1 C22 H22A 104.9 . . ?
Yb1 C22 H22B 104.9 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
N3 C26 H26 125.2 . . ?
C28 C26 H26 125.2 . . ?
C28 C26 N3 109.6(8) . . ?
N4 C27 H27 123.7 . . ?
N3 C27 H27 123.7 . . ?
N3 C27 N4 112.7(7) . . ?
C27 N4 C29 128.1(7) . . ?
C27 N4 C28 106.1(7) . . ?
C28 N4 C29 125.8(7) . . ?
C30 C29 N4 120.7(8) . . ?
C30 C29 C34 119.7(9) . . ?
C34 C29 N4 119.5(9) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(10) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 121.3 . . ?
C30 C31 C32 117.4(10) . . ?
C32 C31 H31 121.3 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(10) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(10) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 H34 120.7 . . ?
C33 C34 C29 118.7(10) . . ?
C33 C34 H34 120.7 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
O2 C35 H35A 110.1 . . ?
O2 C35 H35B 110.1 . . ?
O2 C35 C36 108.2(7) . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C35 C36 C37 103.7(8) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C36 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C38 C37 C36 104.8(8) . . ?
C38 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
O2 C38 C37 108.3(7) . . ?
O2 C38 H38A 110.0 . . ?
O2 C38 H38B 110.0 . . ?
C1 N1 Yb1 117.4(4) . . ?
C8 N1 C1 104.0(5) . . ?
C8 N1 Yb1 137.9(4) . . ?
C9 N2 C10 122.6(6) . . ?
C26 N3 Yb1 130.9(5) . . ?
C27 N3 C26 104.1(6) . . ?
C27 N3 Yb1 123.8(5) . . ?
C26 C28 H28 126.3 . . ?
N4 C28 C26 107.4(7) . . ?
N4 C28 H28 126.3 . . ?
C35 O2 Yb1 121.8(4) . . ?
C38 O2 C35 107.8(6) . . ?
C38 O2 Yb1 130.2(5) . . ?
C22 Si1 C23 110.9(4) . . ?
C22 Si1 C24 113.2(4) . . ?
C22 Si1 C25 113.3(4) . . ?
C23 Si1 C24 106.7(4) . . ?
C25 Si1 C23 106.1(4) . . ?
C25 Si1 C24 106.1(4) . . ?
C9 Yb1 Yb1 53.97(13) 2_655 2_655 ?
C22 Yb1 C9 89.9(2) . 2_655 ?
C22 Yb1 N3 93.5(3) . . ?
C22 Yb1 Yb1 102.5(2) . 2_655 ?
N1 Yb1 C9 155.68(18) . 2_655 ?
N1 Yb1 C22 101.1(2) . . ?
N1 Yb1 N3 103.80(19) . . ?
N1 Yb1 O2 82.96(18) . . ?
N1 Yb1 Yb1 102.13(13) . 2_655 ?
N3 Yb1 C9 97.06(19) . 2_655 ?
N3 Yb1 Yb1 146.20(15) . 2_655 ?
O2 Yb1 C9 89.89(16) . 2_655 ?
O2 Yb1 C22 170.1(2) . . ?
O2 Yb1 N3 76.7(2) . . ?
O2 Yb1 Yb1 85.38(12) . 2_655 ?
O1 Yb1 C9 86.98(17) . 2_655 ?
O1 Yb1 C9 21.51(15) 2_655 2_655 ?
O1 Yb1 C22 101.6(2) . . ?
O1 Yb1 C22 99.2(2) 2_655 . ?
O1 Yb1 N1 69.66(16) . . ?
O1 Yb1 N1 134.18(17) 2_655 . ?
O1 Yb1 N3 164.44(18) . . ?
O1 Yb1 N3 115.47(17) 2_655 . ?
O1 Yb1 O2 83.96(16) 2_655 . ?
O1 Yb1 O2 88.31(16) . . ?
O1 Yb1 Yb1 33.22(10) . 2_655 ?
O1 Yb1 Yb1 33.01(10) 2_655 2_655 ?
O1 Yb1 O1 66.23(16) . 2_655 ?
C9 O1 Yb1 123.5(4) . . ?
C9 O1 Yb1 120.6(4) . 2_655 ?
Yb1 O1 Yb1 113.77(16) . 2_655 ?

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 -179.7(9) . . . . ?
C1 C2 C3 C8 0.3(8) . . . . ?
C1 C9 N2 C10 0.8(12) . . . . ?
C1 C9 O1 Yb1 165.2(4) . . . 2_655 ?
C1 C9 O1 Yb1 2.9(7) . . . . ?
C2 C1 C9 N2 5.9(13) . . . . ?
C2 C1 C9 Yb1 -157.5(6) . . . 2_655 ?
C2 C1 C9 O1 -174.8(7) . . . . ?
C2 C1 N1 C8 -0.1(8) . . . . ?
C2 C1 N1 Yb1 172.2(5) . . . . ?
C2 C3 C4 C5 179.9(8) . . . . ?
C2 C3 C8 C7 178.8(7) . . . . ?
C2 C3 C8 N1 -0.4(8) . . . . ?
C3 C4 C5 C6 1.2(13) . . . . ?
C3 C8 N1 C1 0.3(8) . . . . ?
C3 C8 N1 Yb1 -169.4(5) . . . . ?
C4 C3 C8 C7 -1.2(11) . . . . ?
C4 C3 C8 N1 179.6(7) . . . . ?
C4 C5 C6 C7 -1.0(14) . . . . ?
C5 C6 C7 C8 -0.4(12) . . . . ?
C6 C7 C8 C3 1.5(11) . . . . ?
C6 C7 C8 N1 -179.5(7) . . . . ?
C7 C8 N1 C1 -178.8(8) . . . . ?
C7 C8 N1 Yb1 11.5(12) . . . . ?
C8 C3 C4 C5 -0.1(12) . . . . ?
C9 C1 C2 C3 175.8(7) . . . . ?
C9 C1 N1 C8 -176.6(6) . . . . ?
C9 C1 N1 Yb1 -4.3(8) . . . . ?
C10 C11 C12 C13 -1.8(13) . . . . ?
C10 C11 C16 C17 -132.4(9) . . . . ?
C10 C11 C16 C18 102.1(9) . . . . ?
C10 C15 C19 C20 106.0(8) . . . . ?
C10 C15 C19 C21 -129.0(8) . . . . ?
C11 C10 C15 C14 -2.0(11) . . . . ?
C11 C10 C15 C19 178.3(7) . . . . ?
C11 C10 N2 C9 85.1(9) . . . . ?
C11 C12 C13 C14 0.1(14) . . . . ?
C12 C11 C16 C17 48.1(12) . . . . ?
C12 C11 C16 C18 -77.4(10) . . . . ?
C12 C13 C14 C15 0.6(13) . . . . ?
C13 C14 C15 C10 0.3(12) . . . . ?
C13 C14 C15 C19 180.0(8) . . . . ?
C14 C15 C19 C20 -73.6(9) . . . . ?
C14 C15 C19 C21 51.4(10) . . . . ?
C15 C10 C11 C12 2.7(11) . . . . ?
C15 C10 C11 C16 -176.8(7) . . . . ?
C15 C10 N2 C9 -101.6(8) . . . . ?
C16 C11 C12 C13 177.7(8) . . . . ?
C27 N4 C29 C30 -29.7(14) . . . . ?
C27 N4 C29 C34 146.9(9) . . . . ?
C27 N4 C28 C26 1.5(10) . . . . ?
N4 C27 N3 C26 -0.5(9) . . . . ?
N4 C27 N3 Yb1 -169.1(5) . . . . ?
N4 C29 C30 C31 178.0(8) . . . . ?
N4 C29 C34 C33 -178.0(8) . . . . ?
C29 N4 C28 C26 -179.1(8) . . . . ?
C29 C30 C31 C32 -1.8(15) . . . . ?
C30 C29 C34 C33 -1.3(14) . . . . ?
C30 C31 C32 C33 2.5(16) . . . . ?
C31 C32 C33 C34 -2.6(17) . . . . ?
C32 C33 C34 C29 2.0(15) . . . . ?
C34 C29 C30 C31 1.4(15) . . . . ?
C35 C36 C37 C38 -26.0(13) . . . . ?
C36 C35 O2 C38 -14.8(11) . . . . ?
C36 C35 O2 Yb1 168.8(7) . . . . ?
C36 C37 C38 O2 17.9(12) . . . . ?
C37 C38 O2 C35 -2.3(11) . . . . ?
C37 C38 O2 Yb1 173.7(6) . . . . ?
N1 C1 C2 C3 -0.2(8) . . . . ?
N1 C1 C9 N2 -178.2(7) . . . . ?
N1 C1 C9 Yb1 18.4(12) . . . 2_655 ?
N1 C1 C9 O1 1.1(9) . . . . ?
N2 C9 O1 Yb1 -177.6(4) . . . . ?
N2 C9 O1 Yb1 -15.3(8) . . . 2_655 ?
N2 C10 C11 C12 176.0(7) . . . . ?
N2 C10 C11 C16 -3.4(11) . . . . ?
N2 C10 C15 C14 -175.4(7) . . . . ?
N2 C10 C15 C19 5.0(10) . . . . ?
N3 C26 C28 N4 -1.9(10) . . . . ?
N3 C27 N4 C29 180.0(7) . . . . ?
N3 C27 N4 C28 -0.6(10) . . . . ?
C28 C26 N3 C27 1.4(10) . . . . ?
C28 C26 N3 Yb1 168.9(6) . . . . ?
C28 N4 C29 C30 151.1(9) . . . . ?
C28 N4 C29 C34 -32.3(13) . . . . ?
O2 C35 C36 C37 25.5(12) . . . . ?
Yb1 C9 N2 C10 171.9(6) 2_655 . . . ?
Yb1 C9 O1 Yb1 -162.3(6) 2_655 . . . ?
Yb1 C22 Si1 C23 69.8(6) . . . . ?
Yb1 C22 Si1 C24 -170.3(5) . . . . ?
Yb1 C22 Si1 C25 -49.4(7) . . . . ?
O1 C9 N2 C10 -178.5(6) . . . . ?

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

data_1eb
_database_code_depnum_ccdc_archive 'CCDC 1574054'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H92 N6 O4 Si2 Yb2'
_chemical_formula_sum            'C68 H92 N6 O4 Si2 Yb2'
_chemical_formula_weight         1459.73
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.113(2)
_cell_length_b                   14.1425(11)
_cell_length_c                   24.319(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.5790(10)
_cell_angle_gamma                90
_cell_volume                     8339.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41364
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         1.667
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                5937
_reflns_number_total             7672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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         0.937
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     659
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+15.7365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0929
_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. Rigid bond restraints
 C27, C28, C28, C29, N3, C30, C26, C27, C31, C32, C32, C33, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C1 \\sim C2 \\sim C3 \\sim C4
\\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12
\\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20
\\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C31 \\sim C32 \\sim C33
\\sim C34: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C2(H2), C4(H4), C5(H5),
 C6(H6), C7(H7), C12(H12), C13(H13), C14(H14)
4.d Fitted hexagon refined as free rotating group:
 N3(C26,C27,C28,C29,C30)
4.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
N3 N 0.27477(16) 0.5331(2) 0.62299(17) 0.0745(11) Uani 1 1 d . U . . .
C26 C 0.23066(14) 0.4801(3) 0.6206(2) 0.1232(19) Uani 1 1 d G U . . .
H26 H 0.194693 0.499264 0.595370 0.148 Uiso 1 1 calc R . . . .
C27 C 0.2403(2) 0.3985(4) 0.6557(3) 0.153(2) Uani 1 1 d G U . . .
H27 H 0.210797 0.363085 0.654111 0.184 Uiso 1 1 calc R . . . .
C28 C 0.2941(3) 0.3699(3) 0.6934(3) 0.172(3) Uani 1 1 d G U . . .
H28 H 0.300526 0.315352 0.716928 0.207 Uiso 1 1 calc R . . . .
C29 C 0.33818(19) 0.4229(4) 0.6958(3) 0.169(3) Uani 1 1 d G U . . .
H29 H 0.374152 0.403796 0.721003 0.202 Uiso 1 1 calc R . . . .
C30 C 0.32854(14) 0.5045(3) 0.6606(2) 0.137(2) Uani 1 1 d G U . . .
H30 H 0.358050 0.539975 0.662262 0.164 Uiso 1 1 calc R . . . .
C1 C 0.33429(18) 0.6773(3) 0.4389(2) 0.0467(9) Uani 1 1 d . U . . .
C2 C 0.37398(19) 0.6476(3) 0.4218(2) 0.0523(9) Uani 1 1 d . U . . .
H2 H 0.398466 0.597539 0.438566 0.063 Uiso 1 1 calc R . . . .
C3 C 0.36997(19) 0.7085(3) 0.3736(2) 0.0534(10) Uani 1 1 d . U . . .
C4 C 0.3984(2) 0.7164(4) 0.3377(2) 0.0635(11) Uani 1 1 d . U . . .
H4 H 0.427261 0.675496 0.343948 0.076 Uiso 1 1 calc R . . . .
C5 C 0.3831(2) 0.7846(4) 0.2936(3) 0.0706(12) Uani 1 1 d . U . . .
H5 H 0.402085 0.790582 0.270084 0.085 Uiso 1 1 calc R . . . .
C6 C 0.3392(2) 0.8457(4) 0.2832(3) 0.0710(13) Uani 1 1 d . U . . .
H6 H 0.329182 0.891030 0.252366 0.085 Uiso 1 1 calc R . . . .
C7 C 0.3108(2) 0.8400(4) 0.3174(2) 0.0625(11) Uani 1 1 d . U . . .
H7 H 0.281558 0.880828 0.309840 0.075 Uiso 1 1 calc R . . . .
C8 C 0.32612(19) 0.7724(3) 0.3636(2) 0.0514(9) Uani 1 1 d . U . . .
C9 C 0.31991(18) 0.6429(3) 0.4867(2) 0.0460(9) Uani 1 1 d . U . . .
C10 C 0.38405(19) 0.5186(3) 0.5275(2) 0.0531(9) Uani 1 1 d . U . . .
C11 C 0.4383(2) 0.5460(4) 0.5654(2) 0.0585(10) Uani 1 1 d . U . . .
C12 C 0.4813(2) 0.4868(4) 0.5686(3) 0.0727(12) Uani 1 1 d . U . . .
H12 H 0.517655 0.504073 0.593371 0.087 Uiso 1 1 calc R . . . .
C13 C 0.4704(2) 0.4043(4) 0.5358(3) 0.0756(13) Uani 1 1 d . U . . .
H13 H 0.499288 0.366016 0.538474 0.091 Uiso 1 1 calc R . . . .
C14 C 0.4173(2) 0.3784(4) 0.4993(3) 0.0750(13) Uani 1 1 d . U . . .
H14 H 0.410332 0.322041 0.477450 0.090 Uiso 1 1 calc R . . . .
C15 C 0.3731(2) 0.4341(3) 0.4940(2) 0.0617(11) Uani 1 1 d . U . . .
C16 C 0.4524(2) 0.6369(4) 0.6025(2) 0.0710(13) Uani 1 1 d . U . . .
H16 H 0.417413 0.668344 0.593705 0.085 Uiso 1 1 calc R . . . .
C17 C 0.4815(3) 0.6189(6) 0.6711(3) 0.103(2) Uani 1 1 d . U . . .
H17A H 0.516461 0.589229 0.681619 0.154 Uiso 1 1 calc GR . . . .
H17B H 0.459287 0.578213 0.682503 0.154 Uiso 1 1 calc GR . . . .
H17C H 0.487343 0.677866 0.692698 0.154 Uiso 1 1 calc GR . . . .
C18 C 0.4856(3) 0.7050(5) 0.5836(3) 0.0882(17) Uani 1 1 d . U . . .
H18A H 0.519504 0.675294 0.589531 0.132 Uiso 1 1 calc GR . . . .
H18B H 0.493716 0.761138 0.608322 0.132 Uiso 1 1 calc GR . . . .
H18C H 0.464688 0.721491 0.541058 0.132 Uiso 1 1 calc GR . . . .
C19 C 0.3140(2) 0.4027(4) 0.4521(3) 0.0838(15) Uani 1 1 d . U . . .
H19 H 0.289511 0.454902 0.450238 0.101 Uiso 1 1 calc R . . . .
C20 C 0.3045(3) 0.3830(7) 0.3883(4) 0.136(3) Uani 1 1 d . U . . .
H20A H 0.323727 0.326313 0.387648 0.204 Uiso 1 1 calc GR . . . .
H20B H 0.317937 0.434986 0.373437 0.204 Uiso 1 1 calc GR . . . .
H20C H 0.265743 0.374919 0.362467 0.204 Uiso 1 1 calc GR . . . .
C21 C 0.2982(4) 0.3201(6) 0.4779(5) 0.142(3) Uani 1 1 d . U . . .
H21A H 0.322338 0.268161 0.481797 0.213 Uiso 1 1 calc GR . . . .
H21B H 0.260874 0.302541 0.451068 0.213 Uiso 1 1 calc GR . . . .
H21C H 0.301194 0.336013 0.517661 0.213 Uiso 1 1 calc GR . . . .
C22 C 0.3405(2) 0.7511(4) 0.6444(2) 0.0663(13) Uani 1 1 d . U . . .
H22A H 0.367923 0.701152 0.657725 0.080 Uiso 1 1 calc R . . . .
H22B H 0.351852 0.795499 0.621774 0.080 Uiso 1 1 calc R . . . .
C23 C 0.2965(3) 0.9033(5) 0.6997(4) 0.118(2) Uani 1 1 d . U . . .
H23A H 0.262657 0.871538 0.691653 0.177 Uiso 1 1 calc GR . . . .
H23B H 0.291498 0.940678 0.664665 0.177 Uiso 1 1 calc GR . . . .
H23C H 0.306964 0.943567 0.734949 0.177 Uiso 1 1 calc GR . . . .
C24 C 0.3505(3) 0.7299(6) 0.7729(3) 0.121(2) Uani 1 1 d . U . . .
H24A H 0.313344 0.708952 0.760485 0.182 Uiso 1 1 calc GR . . . .
H24B H 0.364047 0.760726 0.812105 0.182 Uiso 1 1 calc GR . . . .
H24C H 0.373421 0.676377 0.776015 0.182 Uiso 1 1 calc GR . . . .
C25 C 0.4191(3) 0.8792(6) 0.7533(3) 0.118(2) Uani 1 1 d . U . . .
H25A H 0.449059 0.835176 0.765523 0.178 Uiso 1 1 calc GR . . . .
H25B H 0.421094 0.911743 0.788928 0.178 Uiso 1 1 calc GR . . . .
H25C H 0.421422 0.924255 0.725042 0.178 Uiso 1 1 calc GR . . . .
C31 C 0.1908(3) 0.5142(5) 0.4632(3) 0.0951(15) Uani 1 1 d . U . . .
H31A H 0.217571 0.468398 0.489560 0.114 Uiso 1 1 calc R . . . .
H31B H 0.204117 0.540658 0.435529 0.114 Uiso 1 1 calc R . . . .
C32 C 0.1372(3) 0.4683(6) 0.4279(4) 0.132(2) Uani 1 1 d . U . . .
H32A H 0.135012 0.409701 0.447429 0.158 Uiso 1 1 calc R . . . .
H32B H 0.131476 0.454581 0.386383 0.158 Uiso 1 1 calc R . . . .
C33 C 0.0945(3) 0.5396(6) 0.4274(4) 0.1187(19) Uani 1 1 d . U . . .
H33A H 0.077723 0.573511 0.388645 0.142 Uiso 1 1 calc R . . . .
H33B H 0.065757 0.508188 0.433969 0.142 Uiso 1 1 calc R . . . .
C34 C 0.1272(3) 0.6051(5) 0.4795(3) 0.0937(15) Uani 1 1 d . U . . .
H34A H 0.118741 0.670271 0.466048 0.112 Uiso 1 1 calc R . . . .
H34B H 0.117739 0.594920 0.513100 0.112 Uiso 1 1 calc R . . . .
N1 N 0.30446(14) 0.7541(2) 0.40415(16) 0.0459(8) Uani 1 1 d . . . . .
N2 N 0.33951(14) 0.5750(2) 0.52529(16) 0.0467(8) Uani 1 1 d . . . . .
O1 O 0.27853(12) 0.69271(18) 0.48864(14) 0.0472(7) Uani 1 1 d . . . . .
O2 O 0.18401(14) 0.5874(2) 0.49952(17) 0.0689(9) Uani 1 1 d . . . . .
Si1 Si 0.35186(7) 0.81381(13) 0.71513(8) 0.0767(4) Uani 1 1 d . . . . .
Yb1 Yb 0.26054(2) 0.68090(2) 0.56999(2) 0.04543(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C26 1.3900 . ?
N3 C30 1.3900 . ?
N3 Yb1 2.394(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C1 C2 1.382(6) . ?
C1 C9 1.465(6) . ?
C1 N1 1.392(5) . ?
C1 Yb1 3.191(4) 7_566 ?
C2 H2 0.9300 . ?
C2 C3 1.419(6) . ?
C3 C4 1.403(6) . ?
C3 C8 1.425(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(7) . ?
C8 N1 1.379(5) . ?
C9 N2 1.279(5) . ?
C9 O1 1.343(5) . ?
C9 Yb1 3.191(5) 7_566 ?
C10 C11 1.397(7) . ?
C10 C15 1.401(7) . ?
C10 N2 1.428(5) . ?
C11 C12 1.407(7) . ?
C11 C16 1.519(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(7) . ?
C15 C19 1.531(8) . ?
C16 H16 0.9800 . ?
C16 C17 1.515(8) . ?
C16 C18 1.524(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.481(9) . ?
C19 C21 1.476(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 Si1 1.835(5) . ?
C22 Yb1 2.335(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si1 1.868(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si1 1.852(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si1 1.877(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.468(9) . ?
C31 O2 1.424(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.532(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.499(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 O2 1.415(7) . ?
N1 Yb1 2.310(3) 7_566 ?
O1 Yb1 2.236(3) 7_566 ?
O1 Yb1 2.246(3) . ?
O2 Yb1 2.410(3) . ?
Yb1 Yb1 3.7411(5) 7_566 ?

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
C26 N3 C30 120.0 . . ?
C26 N3 Yb1 121.3(2) . . ?
C30 N3 Yb1 118.5(2) . . ?
N3 C26 H26 120.0 . . ?
N3 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
N3 C30 H30 120.0 . . ?
C29 C30 N3 120.0 . . ?
C29 C30 H30 120.0 . . ?
C2 C1 C9 131.1(4) . . ?
C2 C1 N1 112.0(4) . . ?
C2 C1 Yb1 152.1(3) . 7_566 ?
C9 C1 Yb1 76.7(2) . 7_566 ?
N1 C1 C9 116.9(4) . . ?
N1 C1 Yb1 40.24(18) . 7_566 ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 C8 106.0(4) . . ?
C4 C3 C2 134.5(5) . . ?
C4 C3 C8 119.5(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(5) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 119.9(4) . . ?
N1 C8 C3 110.4(4) . . ?
N1 C8 C7 129.7(4) . . ?
C1 C9 Yb1 76.7(2) . 7_566 ?
N2 C9 C1 131.3(4) . . ?
N2 C9 O1 116.6(4) . . ?
N2 C9 Yb1 151.9(3) . 7_566 ?
O1 C9 C1 112.1(4) . . ?
O1 C9 Yb1 35.41(18) . 7_566 ?
C11 C10 C15 120.4(4) . . ?
C11 C10 N2 119.6(4) . . ?
C15 C10 N2 119.9(4) . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 C16 122.5(4) . . ?
C12 C11 C16 119.3(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(5) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C19 121.4(4) . . ?
C14 C15 C10 118.6(5) . . ?
C14 C15 C19 120.0(5) . . ?
C11 C16 H16 107.1 . . ?
C11 C16 C18 112.4(5) . . ?
C17 C16 C11 112.4(5) . . ?
C17 C16 H16 107.1 . . ?
C17 C16 C18 110.5(5) . . ?
C18 C16 H16 107.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 107.3 . . ?
C20 C19 C15 113.0(6) . . ?
C20 C19 H19 107.3 . . ?
C21 C19 C15 111.3(6) . . ?
C21 C19 H19 107.3 . . ?
C21 C19 C20 110.5(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 105.8 . . ?
Si1 C22 H22A 104.8 . . ?
Si1 C22 H22B 104.8 . . ?
Si1 C22 Yb1 129.8(3) . . ?
Yb1 C22 H22A 104.8 . . ?
Yb1 C22 H22B 104.8 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O2 C31 H31A 110.0 . . ?
O2 C31 H31B 110.0 . . ?
O2 C31 C32 108.4(6) . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C31 C32 C33 105.1(6) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C34 C33 C32 103.9(6) . . ?
C34 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O2 C34 C33 108.8(6) . . ?
O2 C34 H34A 109.9 . . ?
O2 C34 H34B 109.9 . . ?
C1 N1 Yb1 116.9(2) . 7_566 ?
C8 N1 C1 105.3(3) . . ?
C8 N1 Yb1 137.8(3) . 7_566 ?
C9 N2 C10 120.9(4) . . ?
C9 O1 Yb1 124.2(2) . 7_566 ?
C9 O1 Yb1 120.4(3) . . ?
Yb1 O1 Yb1 113.18(11) 7_566 . ?
C31 O2 Yb1 122.0(3) . . ?
C34 O2 C31 109.8(5) . . ?
C34 O2 Yb1 127.3(3) . . ?
C22 Si1 C23 110.9(3) . . ?
C22 Si1 C24 110.5(3) . . ?
C22 Si1 C25 114.8(3) . . ?
C23 Si1 C25 106.3(4) . . ?
C24 Si1 C23 107.4(4) . . ?
C24 Si1 C25 106.6(4) . . ?
N3 Yb1 C1 121.07(12) . 7_566 ?
N3 Yb1 C9 145.99(12) . 7_566 ?
N3 Yb1 O2 77.52(13) . . ?
N3 Yb1 Yb1 150.24(9) . 7_566 ?
C1 Yb1 C9 26.55(10) 7_566 7_566 ?
C1 Yb1 Yb1 79.60(8) 7_566 7_566 ?
C9 Yb1 Yb1 53.26(7) 7_566 7_566 ?
C22 Yb1 N3 94.83(17) . . ?
C22 Yb1 C1 103.07(15) . 7_566 ?
C22 Yb1 C9 102.76(16) . 7_566 ?
C22 Yb1 O2 171.89(16) . . ?
C22 Yb1 Yb1 101.15(13) . 7_566 ?
N1 Yb1 N3 99.20(12) 7_566 . ?
N1 Yb1 C1 22.89(11) 7_566 7_566 ?
N1 Yb1 C9 49.43(11) 7_566 7_566 ?
N1 Yb1 C22 100.20(15) 7_566 . ?
N1 Yb1 O2 83.86(12) 7_566 . ?
N1 Yb1 Yb1 102.42(8) 7_566 7_566 ?
O1 Yb1 N3 119.53(11) . . ?
O1 Yb1 N3 163.22(12) 7_566 . ?
O1 Yb1 C1 112.30(10) . 7_566 ?
O1 Yb1 C1 46.90(10) 7_566 7_566 ?
O1 Yb1 C9 20.37(10) 7_566 7_566 ?
O1 Yb1 C9 86.38(10) . 7_566 ?
O1 Yb1 C22 99.10(15) . . ?
O1 Yb1 C22 99.48(16) 7_566 . ?
O1 Yb1 N1 69.75(11) 7_566 7_566 ?
O1 Yb1 N1 134.66(11) . 7_566 ?
O1 Yb1 O1 66.82(11) 7_566 . ?
O1 Yb1 O2 88.50(12) 7_566 . ?
O1 Yb1 O2 82.63(11) . . ?
O1 Yb1 Yb1 33.33(7) . 7_566 ?
O1 Yb1 Yb1 33.49(7) 7_566 7_566 ?
O2 Yb1 C1 83.42(11) . 7_566 ?
O2 Yb1 C9 85.23(12) . 7_566 ?
O2 Yb1 Yb1 84.68(9) . 7_566 ?

_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_1ed
_database_code_depnum_ccdc_archive 'CCDC 1574056'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H106 N12 O2 Si2 Yb2'
_chemical_formula_sum            'C78 H106 N12 O2 Si2 Yb2'
_chemical_formula_weight         1646.00
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1857(9)
_cell_length_b                   14.6994(10)
_cell_length_c                   15.6856(11)
_cell_angle_alpha                103.6230(10)
_cell_angle_beta                 112.0460(10)
_cell_angle_gamma                97.2230(10)
_cell_volume                     2458.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1287
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25275
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         1.472
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6738
_reflns_number_total             8980
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8980
_refine_ls_number_restraints     950
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.965
_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)+(0.0542P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1204
_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. Rigid bond restraints
 C19, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C9 \\sim C22 \\sim C26
\\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34
\\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C23 \\sim C24 \\sim C25
\\sim C16 \\sim C19 \\sim C18 \\sim C17 \\sim C20 \\sim C21: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si1) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq,
Uanis(N6) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(Si1) \\sim Ueq, Uanis(Yb1)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C26(H26), C27(H27), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37)
4.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C10(C11,C12,C13,C14,C15)
4.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C18(H18A,
 H18B,H18C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
C1 C 0.2388(5) 0.9215(4) 0.2861(4) 0.0462(11) Uani 1 1 d . U . . .
C2 C 0.1416(6) 0.8935(5) 0.1992(4) 0.0550(13) Uani 1 1 d . U . . .
H2 H 0.111760 0.932279 0.160980 0.066 Uiso 1 1 calc R . . . .
C3 C 0.0938(4) 0.7928(2) 0.1774(3) 0.0536(13) Uani 1 1 d . U . . .
C4 C -0.0029(4) 0.7234(3) 0.1007(3) 0.0666(15) Uani 1 1 d G U . . .
H4 H -0.053224 0.740212 0.048509 0.080 Uiso 1 1 calc R . . . .
C5 C -0.0242(4) 0.6287(3) 0.1020(3) 0.0777(18) Uani 1 1 d G U . . .
H5 H -0.088897 0.582175 0.050733 0.093 Uiso 1 1 calc R . . . .
C6 C 0.0510(4) 0.6035(2) 0.1800(3) 0.0827(19) Uani 1 1 d G U . . .
H6 H 0.036719 0.540112 0.180935 0.099 Uiso 1 1 calc R . . . .
C7 C 0.1477(4) 0.6729(3) 0.2567(3) 0.0700(16) Uani 1 1 d G U . . .
H7 H 0.198008 0.656086 0.308914 0.084 Uiso 1 1 calc R . . . .
C8 C 0.1690(3) 0.7676(3) 0.2554(2) 0.0540(13) Uani 1 1 d G U . . .
C10 C 0.2457(3) 1.1073(3) 0.2408(2) 0.0615(13) Uani 1 1 d . U . . .
C11 C 0.1432(4) 1.1362(3) 0.2454(2) 0.0623(14) Uani 1 1 d G U . . .
C12 C 0.0538(3) 1.1462(4) 0.1637(3) 0.0757(17) Uani 1 1 d G U . . .
H12 H -0.014755 1.165574 0.166741 0.091 Uiso 1 1 calc R . . . .
C13 C 0.0670(4) 1.1273(4) 0.0774(3) 0.0789(17) Uani 1 1 d G U . . .
H13 H 0.007177 1.134042 0.022697 0.095 Uiso 1 1 calc R . . . .
C14 C 0.1695(4) 1.0984(4) 0.0728(2) 0.0811(17) Uani 1 1 d G U . . .
H14 H 0.178245 1.085782 0.015061 0.097 Uiso 1 1 calc R . . . .
C15 C 0.2588(4) 1.0884(4) 0.1545(3) 0.0683(14) Uani 1 1 d G U . . .
C9 C 0.3303(5) 1.0144(4) 0.3424(4) 0.0444(11) Uani 1 1 d . U . . .
C22 C 0.3692(6) 0.7341(5) 0.5173(5) 0.0658(16) Uani 1 1 d . U . . .
H22A H 0.378813 0.682518 0.471164 0.079 Uiso 1 1 calc R . . . .
H22B H 0.437167 0.743725 0.578720 0.079 Uiso 1 1 calc R . . . .
C26 C 0.2300(6) 1.0065(5) 0.5278(5) 0.0567(13) Uani 1 1 d . U . . .
H26 H 0.202438 1.003196 0.462984 0.068 Uiso 1 1 calc R . . . .
C27 C 0.1833(6) 1.0615(5) 0.5822(5) 0.0607(14) Uani 1 1 d . U . . .
H27 H 0.123690 1.092112 0.553511 0.073 Uiso 1 1 calc R . . . .
C28 C 0.2242(6) 1.0721(5) 0.6799(5) 0.0599(14) Uani 1 1 d . U . . .
C29 C 0.3093(7) 1.0181(5) 0.7148(5) 0.0704(16) Uani 1 1 d . U . . .
H29 H 0.338652 1.019493 0.779124 0.084 Uiso 1 1 calc R . . . .
C30 C 0.3484(6) 0.9637(5) 0.6537(5) 0.0641(15) Uani 1 1 d . U . . .
H30 H 0.404323 0.928922 0.679141 0.077 Uiso 1 1 calc R . . . .
C31 C 0.0937(8) 1.1807(6) 0.6978(6) 0.085(2) Uani 1 1 d . U . . .
H31A H 0.018592 1.135224 0.652717 0.127 Uiso 1 1 calc GR . . . .
H31B H 0.121414 1.219666 0.665291 0.127 Uiso 1 1 calc GR . . . .
H31C H 0.080654 1.221184 0.749166 0.127 Uiso 1 1 calc GR . . . .
C32 C 0.2215(9) 1.1336(7) 0.8384(5) 0.097(2) Uani 1 1 d . U . . .
H32A H 0.188332 1.180720 0.868129 0.145 Uiso 1 1 calc GR . . . .
H32B H 0.308836 1.151314 0.871531 0.145 Uiso 1 1 calc GR . . . .
H32C H 0.191427 1.071643 0.841905 0.145 Uiso 1 1 calc GR . . . .
C33 C 0.5943(6) 0.7392(5) 0.4260(5) 0.0663(15) Uani 1 1 d . U . . .
H33 H 0.616580 0.744253 0.490781 0.080 Uiso 1 1 calc R . . . .
C34 C 0.6420(7) 0.6792(5) 0.3762(5) 0.0744(17) Uani 1 1 d . U . . .
H34 H 0.692719 0.643579 0.407070 0.089 Uiso 1 1 calc R . . . .
C35 C 0.6156(7) 0.6709(5) 0.2806(5) 0.0716(17) Uani 1 1 d . U . . .
C36 C 0.5349(7) 0.7231(5) 0.2391(5) 0.0707(16) Uani 1 1 d . U . . .
H36 H 0.510944 0.718755 0.174302 0.085 Uiso 1 1 calc R . . . .
C37 C 0.4904(7) 0.7812(5) 0.2940(5) 0.0699(16) Uani 1 1 d . U . . .
H37 H 0.437731 0.816158 0.264148 0.084 Uiso 1 1 calc R . . . .
C38 C 0.7463(8) 0.5585(7) 0.2730(7) 0.104(3) Uani 1 1 d . U . . .
H38A H 0.759109 0.513797 0.224119 0.157 Uiso 1 1 calc GR . . . .
H38B H 0.712635 0.523845 0.305734 0.157 Uiso 1 1 calc GR . . . .
H38C H 0.822730 0.601932 0.318649 0.157 Uiso 1 1 calc GR . . . .
C39 C 0.6229(9) 0.5972(7) 0.1254(6) 0.111(3) Uani 1 1 d . U . . .
H39A H 0.673952 0.562539 0.103695 0.167 Uiso 1 1 calc GR . . . .
H39B H 0.628764 0.658140 0.112963 0.167 Uiso 1 1 calc GR . . . .
H39C H 0.539864 0.560424 0.091532 0.167 Uiso 1 1 calc GR . . . .
N1 N 0.2576(4) 0.8451(3) 0.3242(3) 0.0437(11) Uani 1 1 d . U . . .
N2 N 0.3354(4) 1.0945(3) 0.3244(3) 0.0466(11) Uani 1 1 d . U . . .
N3 N 0.3132(5) 0.9566(4) 0.5614(4) 0.0529(13) Uani 1 1 d . U . . .
N4 N 0.1851(6) 1.1291(5) 0.7377(4) 0.0728(17) Uani 1 1 d . U . . .
N5 N 0.5173(5) 0.7915(4) 0.3874(4) 0.0577(13) Uani 1 1 d . U . . .
N6 N 0.6620(7) 0.6133(5) 0.2280(5) 0.095(2) Uani 1 1 d . U . . .
O1 O 0.4178(3) 1.0102(3) 0.4232(2) 0.0429(9) Uani 1 1 d . U . . .
Si1 Si 0.2330(2) 0.67803(16) 0.53221(17) 0.0776(6) Uani 1 1 d . U . . .
Yb1 Yb 0.41462(2) 0.87281(2) 0.47395(2) 0.04234(11) Uani 1 1 d . U . . .
C23 C 0.0950(7) 0.7234(7) 0.4752(7) 0.109(3) Uani 1 1 d . U . . .
H23A H 0.074856 0.711069 0.407541 0.163 Uiso 1 1 calc GR . . . .
H23B H 0.111577 0.791450 0.505636 0.163 Uiso 1 1 calc GR . . . .
H23C H 0.027726 0.690879 0.483126 0.163 Uiso 1 1 calc GR . . . .
C24 C 0.2583(9) 0.7067(8) 0.6608(7) 0.118(3) Uani 1 1 d . U . . .
H24A H 0.193090 0.667548 0.665828 0.177 Uiso 1 1 calc GR . . . .
H24B H 0.260625 0.773488 0.685562 0.177 Uiso 1 1 calc GR . . . .
H24C H 0.334330 0.693760 0.697645 0.177 Uiso 1 1 calc GR . . . .
C25 C 0.1841(10) 0.5442(7) 0.4772(8) 0.136(4) Uani 1 1 d . U . . .
H25A H 0.134846 0.528351 0.409055 0.204 Uiso 1 1 calc GR . . . .
H25B H 0.137482 0.517421 0.506795 0.204 Uiso 1 1 calc GR . . . .
H25C H 0.254662 0.518142 0.487318 0.204 Uiso 1 1 calc GR . . . .
C16 C 0.1234(6) 1.1599(5) 0.3371(5) 0.0679(16) Uani 1 1 d . U . . .
H16 H 0.192790 1.148827 0.387563 0.081 Uiso 1 1 calc R . . . .
C19 C 0.3695(7) 1.0574(6) 0.1468(5) 0.0829(17) Uani 1 1 d . U . . .
H19 H 0.421056 1.054719 0.210963 0.099 Uiso 1 1 calc R . . . .
C18 C 0.1223(9) 1.2652(6) 0.3709(6) 0.103(3) Uani 1 1 d . U . . .
H18A H 0.065714 1.281695 0.318456 0.155 Uiso 1 1 calc GR . . . .
H18B H 0.202381 1.304646 0.392448 0.155 Uiso 1 1 calc GR . . . .
H18C H 0.097931 1.275884 0.423337 0.155 Uiso 1 1 calc GR . . . .
C17 C 0.0092(8) 1.0960(7) 0.3275(6) 0.100(3) Uani 1 1 d . U . . .
H17A H 0.005355 1.109581 0.389090 0.150 Uiso 1 1 calc GR . . . .
H17B H 0.010955 1.029631 0.305766 0.150 Uiso 1 1 calc GR . . . .
H17C H -0.061055 1.108139 0.281485 0.150 Uiso 1 1 calc GR . . . .
C20 C 0.4459(9) 1.1338(8) 0.1260(8) 0.131(3) Uani 1 1 d . U . . .
H20A H 0.527843 1.125837 0.145652 0.197 Uiso 1 1 calc GR . . . .
H20B H 0.446576 1.197020 0.161279 0.197 Uiso 1 1 calc GR . . . .
H20C H 0.410862 1.126301 0.058012 0.197 Uiso 1 1 calc GR . . . .
C21 C 0.3437(10) 0.9628(8) 0.0810(8) 0.138(3) Uani 1 1 d . U . . .
H21A H 0.285319 0.919285 0.089101 0.207 Uiso 1 1 calc GR . . . .
H21B H 0.417407 0.940673 0.094343 0.207 Uiso 1 1 calc GR . . . .
H21C H 0.310976 0.965250 0.015829 0.207 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
C1 C2 1.354(8) . ?
C1 C9 1.482(8) . ?
C1 N1 1.396(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.429(7) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 N1 1.365(5) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 N2 1.429(5) . ?
C11 C12 1.3900 . ?
C11 C16 1.515(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 C19 1.515(9) . ?
C9 N2 1.273(7) . ?
C9 O1 1.336(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 Si1 1.878(7) . ?
C22 Yb1 2.362(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(8) . ?
C26 N3 1.346(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(9) . ?
C28 C29 1.412(9) . ?
C28 N4 1.349(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(9) . ?
C30 H30 0.9300 . ?
C30 N3 1.319(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 N4 1.456(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 N4 1.453(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(9) . ?
C33 N5 1.345(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(10) . ?
C35 C36 1.388(9) . ?
C35 N6 1.363(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.372(9) . ?
C37 H37 0.9300 . ?
C37 N5 1.343(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 N6 1.460(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 N6 1.445(11) . ?
N1 Yb1 2.307(4) . ?
N3 Yb1 2.405(5) . ?
N5 Yb1 2.392(5) . ?
O1 Yb1 2.251(4) 2_676 ?
O1 Yb1 2.339(4) . ?
Si1 C23 1.873(9) . ?
Si1 C24 1.855(10) . ?
Si1 C25 1.868(10) . ?
Yb1 Yb1 3.7825(5) 2_676 ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C18 1.517(10) . ?
C16 C17 1.513(11) . ?
C19 H19 0.9800 . ?
C19 C20 1.540(13) . ?
C19 C21 1.438(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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 C9 131.8(5) . . ?
C2 C1 N1 111.7(5) . . ?
N1 C1 C9 116.3(5) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.7(5) . . ?
C3 C2 H2 126.6 . . ?
C4 C3 C2 134.8(3) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C2 105.2(3) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
N1 C8 C3 111.8(3) . . ?
N1 C8 C7 128.1(3) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 N2 119.6(3) . . ?
C15 C10 N2 120.3(3) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 C16 123.1(4) . . ?
C12 C11 C16 116.9(4) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C19 121.6(4) . . ?
C14 C15 C10 120.0 . . ?
C14 C15 C19 118.4(4) . . ?
N2 C9 C1 129.3(5) . . ?
N2 C9 O1 117.9(5) . . ?
O1 C9 C1 112.9(5) . . ?
H22A C22 H22B 105.5 . . ?
Si1 C22 H22A 104.1 . . ?
Si1 C22 H22B 104.1 . . ?
Si1 C22 Yb1 132.4(3) . . ?
Yb1 C22 H22A 104.1 . . ?
Yb1 C22 H22B 104.1 . . ?
C27 C26 H26 117.7 . . ?
N3 C26 H26 117.7 . . ?
N3 C26 C27 124.5(6) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 115.1(6) . . ?
N4 C28 C27 122.7(6) . . ?
N4 C28 C29 122.2(6) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 117.4 . . ?
N3 C30 C29 125.2(6) . . ?
N3 C30 H30 117.4 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
C34 C33 H33 117.8 . . ?
N5 C33 H33 117.8 . . ?
N5 C33 C34 124.4(7) . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 115.8(6) . . ?
N6 C35 C34 123.1(7) . . ?
N6 C35 C36 121.1(7) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(7) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 117.6 . . ?
N5 C37 C36 124.9(7) . . ?
N5 C37 H37 117.6 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
C1 N1 Yb1 119.3(4) . . ?
C8 N1 C1 104.5(4) . . ?
C8 N1 Yb1 136.2(3) . . ?
C9 N2 C10 122.4(5) . . ?
C26 N3 Yb1 125.8(4) . . ?
C30 N3 C26 114.9(5) . . ?
C30 N3 Yb1 118.9(4) . . ?
C28 N4 C31 120.3(6) . . ?
C28 N4 C32 122.0(6) . . ?
C32 N4 C31 117.4(6) . . ?
C33 N5 Yb1 120.9(4) . . ?
C37 N5 C33 114.4(6) . . ?
C37 N5 Yb1 124.0(4) . . ?
C35 N6 C38 120.2(7) . . ?
C35 N6 C39 122.2(7) . . ?
C39 N6 C38 117.4(7) . . ?
C9 O1 Yb1 126.6(3) . 2_676 ?
C9 O1 Yb1 122.5(3) . . ?
Yb1 O1 Yb1 110.95(13) 2_676 . ?
C23 Si1 C22 113.1(4) . . ?
C24 Si1 C22 112.4(4) . . ?
C24 Si1 C23 103.8(5) . . ?
C24 Si1 C25 108.1(5) . . ?
C25 Si1 C22 113.4(4) . . ?
C25 Si1 C23 105.3(5) . . ?
C22 Yb1 N3 90.6(2) . . ?
C22 Yb1 N5 90.0(2) . . ?
C22 Yb1 Yb1 153.48(17) . 2_676 ?
N1 Yb1 C22 103.7(2) . . ?
N1 Yb1 N3 94.32(16) . . ?
N1 Yb1 N5 85.92(17) . . ?
N1 Yb1 O1 68.66(14) . . ?
N1 Yb1 Yb1 102.23(12) . 2_676 ?
N3 Yb1 Yb1 81.95(12) . 2_676 ?
N5 Yb1 N3 179.25(17) . . ?
N5 Yb1 Yb1 97.30(13) . 2_676 ?
O1 Yb1 C22 119.07(19) 2_676 . ?
O1 Yb1 C22 168.28(17) . . ?
O1 Yb1 N1 137.24(15) 2_676 . ?
O1 Yb1 N3 81.39(15) . . ?
O1 Yb1 N3 85.43(15) 2_676 . ?
O1 Yb1 N5 93.90(15) 2_676 . ?
O1 Yb1 N5 98.04(16) . . ?
O1 Yb1 O1 69.05(13) 2_676 . ?
O1 Yb1 Yb1 33.77(8) . 2_676 ?
O1 Yb1 Yb1 35.28(9) 2_676 2_676 ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C16 H16 107.3 . . ?
C11 C16 C18 111.5(6) . . ?
C18 C16 H16 107.3 . . ?
C17 C16 C11 112.9(6) . . ?
C17 C16 H16 107.3 . . ?
C17 C16 C18 110.3(7) . . ?
C15 C19 H19 106.1 . . ?
C15 C19 C20 111.4(7) . . ?
C20 C19 H19 106.1 . . ?
C21 C19 C15 114.6(8) . . ?
C21 C19 H19 106.1 . . ?
C21 C19 C20 111.9(9) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C1 C2 C3 C4 -179.8(4) . . . . ?
C1 C2 C3 C8 -0.3(5) . . . . ?
C1 C9 N2 C10 0.5(9) . . . . ?
C1 C9 O1 Yb1 174.3(3) . . . 2_676 ?
C1 C9 O1 Yb1 -4.6(6) . . . . ?
C2 C1 C9 N2 4.8(10) . . . . ?
C2 C1 C9 O1 -175.6(6) . . . . ?
C2 C1 N1 C8 1.5(6) . . . . ?
C2 C1 N1 Yb1 -178.5(4) . . . . ?
C2 C3 C4 C5 179.4(6) . . . . ?
C2 C3 C8 C7 -179.6(4) . . . . ?
C2 C3 C8 N1 1.3(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C8 N1 C1 -1.7(5) . . . . ?
C3 C8 N1 Yb1 178.3(3) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C3 C8 N1 -179.1(4) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C8 N1 179.0(5) . . . . ?
C7 C8 N1 C1 179.3(4) . . . . ?
C7 C8 N1 Yb1 -0.7(7) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C16 C18 115.4(6) . . . . ?
C10 C11 C16 C17 -119.7(6) . . . . ?
C10 C15 C19 C20 -114.7(6) . . . . ?
C10 C15 C19 C21 117.0(8) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C10 C15 C19 179.6(6) . . . . ?
C11 C10 N2 C9 89.5(6) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C18 -63.4(7) . . . . ?
C12 C11 C16 C17 61.4(7) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C13 C14 C15 C19 -179.6(6) . . . . ?
C14 C15 C19 C20 64.9(8) . . . . ?
C14 C15 C19 C21 -63.5(9) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C10 C11 C16 -178.8(5) . . . . ?
C15 C10 N2 C9 -88.7(6) . . . . ?
C9 C1 C2 C3 174.5(5) . . . . ?
C9 C1 N1 C8 -174.5(4) . . . . ?
C9 C1 N1 Yb1 5.5(6) . . . . ?
C26 C27 C28 C29 -3.7(10) . . . . ?
C26 C27 C28 N4 177.0(7) . . . . ?
C27 C26 N3 C30 0.3(10) . . . . ?
C27 C26 N3 Yb1 -172.8(5) . . . . ?
C27 C28 C29 C30 2.5(11) . . . . ?
C27 C28 N4 C31 1.7(12) . . . . ?
C27 C28 N4 C32 175.0(8) . . . . ?
C28 C29 C30 N3 0.2(12) . . . . ?
C29 C28 N4 C31 -177.6(7) . . . . ?
C29 C28 N4 C32 -4.3(12) . . . . ?
C29 C30 N3 C26 -1.6(11) . . . . ?
C29 C30 N3 Yb1 172.0(6) . . . . ?
C33 C34 C35 C36 -2.9(12) . . . . ?
C33 C34 C35 N6 179.1(8) . . . . ?
C34 C33 N5 C37 -0.7(11) . . . . ?
C34 C33 N5 Yb1 169.7(6) . . . . ?
C34 C35 C36 C37 2.4(12) . . . . ?
C34 C35 N6 C38 -1.7(13) . . . . ?
C34 C35 N6 C39 172.9(9) . . . . ?
C35 C36 C37 N5 -1.2(12) . . . . ?
C36 C35 N6 C38 -179.7(8) . . . . ?
C36 C35 N6 C39 -5.0(13) . . . . ?
C36 C37 N5 C33 0.2(11) . . . . ?
C36 C37 N5 Yb1 -169.8(6) . . . . ?
N1 C1 C2 C3 -0.7(7) . . . . ?
N1 C1 C9 N2 179.8(5) . . . . ?
N1 C1 C9 O1 -0.6(7) . . . . ?
N2 C10 C11 C12 -178.2(5) . . . . ?
N2 C10 C11 C16 3.0(6) . . . . ?
N2 C10 C15 C14 178.2(5) . . . . ?
N2 C10 C15 C19 -2.3(6) . . . . ?
N2 C9 O1 Yb1 175.0(4) . . . . ?
N2 C9 O1 Yb1 -6.0(7) . . . 2_676 ?
N3 C26 C27 C28 2.5(11) . . . . ?
N4 C28 C29 C30 -178.2(7) . . . . ?
N5 C33 C34 C35 2.1(12) . . . . ?
N6 C35 C36 C37 -179.4(8) . . . . ?
O1 C9 N2 C10 -179.1(4) . . . . ?
Yb1 C22 Si1 C23 16.3(6) . . . . ?
Yb1 C22 Si1 C24 -100.9(6) . . . . ?
Yb1 C22 Si1 C25 136.1(5) . . . . ?
C16 C11 C12 C13 178.9(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_1ea
_database_code_depnum_ccdc_archive 'CCDC 1574053'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C37 H43 N2 O3 Yb)'
_chemical_formula_sum            'C74 H86 N4 O6 Yb2'
_chemical_formula_weight         1473.54
_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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8086(16)
_cell_length_b                   16.837(2)
_cell_length_c                   20.863(3)
_cell_angle_alpha                79.527(2)
_cell_angle_beta                 76.232(2)
_cell_angle_gamma                89.163(2)
_cell_volume                     4295.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7075
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.97
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43638
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.409
_diffrn_reflns_theta_min         1.230
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_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                7621
_reflns_number_total             15663
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.014
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         15663
_refine_ls_number_restraints     1768
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      0.882
_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)+(0.0843P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1646
_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
 C72-C73 = C35-C36 = C68-C69 = C71-C72 = C19-C21 = C30-C31 = C31-C32 = C67-C68
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C27, C28, C28, C29, O6, C74, C50, C51, C65, C66, C73, C74, C34, C35, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C49, C50, C61, C62, C56, C58, C63, C64, C24, C29, C26, C27, O6, C71, C72, C73
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C52, C56, C59, C60, C61, C66, C69, C70, C53, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2, C9, O5, C70, O5, C67, O3, C37, O4, C46, O3, C34, C16, C17, N3, C45, C19,
 C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C1 \\sim C2 \\sim
C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19
\\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O5) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O6) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C53(H53), C56(H56)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C67(H67A,H67B),
 C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
  C73(H73A,H73B), C74(H74A,H74B)
5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C2(H2), C4(H4), C5(H5),
 C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66)
5.d Fitted hexagon refined as free rotating group:
 C24(C25,C26,C27,C28,C29), C61(C62,C63,C64,C65,C66)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C)
;
_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
C24 C 0.6115(6) 0.5242(5) 0.6662(5) 0.119(2) Uani 1 1 d . U . . .
C25 C 0.5099(7) 0.4883(4) 0.6783(5) 0.121(2) Uani 1 1 d G U . . .
H25 H 0.503029 0.434693 0.674136 0.146 Uiso 1 1 calc R . . . .
C26 C 0.4187(5) 0.5326(5) 0.6966(5) 0.129(3) Uani 1 1 d G U . . .
H26 H 0.350776 0.508566 0.704709 0.154 Uiso 1 1 calc R . . . .
C27 C 0.4291(6) 0.6127(5) 0.7028(5) 0.134(2) Uani 1 1 d G U . . .
H27 H 0.368031 0.642339 0.715060 0.161 Uiso 1 1 calc R . . . .
C28 C 0.5306(7) 0.6486(4) 0.6907(5) 0.135(3) Uani 1 1 d G U . . .
H28 H 0.537539 0.702240 0.694837 0.162 Uiso 1 1 calc R . . . .
C29 C 0.6218(5) 0.6044(5) 0.6724(5) 0.128(2) Uani 1 1 d G U . . .
H29 H 0.689793 0.628368 0.664264 0.154 Uiso 1 1 calc R . . . .
C1 C 0.9431(8) 0.3928(6) 0.3910(6) 0.0787(18) Uani 1 1 d . U . . .
C2 C 0.9035(8) 0.3459(6) 0.3553(5) 0.0810(18) Uani 1 1 d . U . . .
H2 H 0.879390 0.292305 0.369215 0.097 Uiso 1 1 calc R . . . .
C3 C 0.9065(9) 0.3957(7) 0.2927(6) 0.090(2) Uani 1 1 d . U . . .
C4 C 0.8748(10) 0.3850(7) 0.2325(6) 0.100(2) Uani 1 1 d . U . . .
H4 H 0.846767 0.336733 0.227019 0.121 Uiso 1 1 calc R . . . .
C5 C 0.8908(10) 0.4552(8) 0.1836(6) 0.104(2) Uani 1 1 d . U . . .
H5 H 0.869882 0.451098 0.144595 0.125 Uiso 1 1 calc R . . . .
C6 C 0.9305(11) 0.5254(8) 0.1844(7) 0.113(3) Uani 1 1 d . U . . .
H6 H 0.935003 0.567891 0.148400 0.135 Uiso 1 1 calc R . . . .
C7 C 0.9663(10) 0.5354(7) 0.2406(6) 0.104(2) Uani 1 1 d . U . . .
H7 H 0.998683 0.584015 0.241739 0.125 Uiso 1 1 calc R . . . .
C8 C 0.9527(10) 0.4713(7) 0.2952(6) 0.093(2) Uani 1 1 d . U . . .
C9 C 0.9535(8) 0.3773(6) 0.4589(5) 0.0749(17) Uani 1 1 d . U . . .
C10 C 0.8814(8) 0.2444(6) 0.4974(5) 0.0750(17) Uani 1 1 d . U . . .
C11 C 0.7673(8) 0.2362(6) 0.5068(5) 0.0802(18) Uani 1 1 d . U . . .
C12 C 0.7272(9) 0.1630(6) 0.4964(5) 0.085(2) Uani 1 1 d . U . . .
H12 H 0.653864 0.156613 0.500268 0.102 Uiso 1 1 calc R . . . .
C13 C 0.7921(9) 0.1029(6) 0.4813(5) 0.086(2) Uani 1 1 d . U . . .
H13 H 0.762264 0.055386 0.475640 0.103 Uiso 1 1 calc R . . . .
C14 C 0.9001(9) 0.1086(6) 0.4740(5) 0.085(2) Uani 1 1 d . U . . .
H14 H 0.942753 0.065378 0.463694 0.102 Uiso 1 1 calc R . . . .
C15 C 0.9483(8) 0.1810(6) 0.4821(5) 0.0789(17) Uani 1 1 d . U . . .
C16 C 0.6966(9) 0.3022(6) 0.5234(6) 0.0871(19) Uani 1 1 d . U . . .
H16 H 0.741944 0.347623 0.525475 0.105 Uiso 1 1 calc R . . . .
C17 C 0.6333(9) 0.3320(7) 0.4699(6) 0.106(3) Uani 1 1 d . U . . .
H17A H 0.682710 0.348004 0.427006 0.160 Uiso 1 1 calc GR . . . .
H17B H 0.591550 0.377264 0.481602 0.160 Uiso 1 1 calc GR . . . .
H17C H 0.586356 0.289144 0.467728 0.160 Uiso 1 1 calc GR . . . .
C18 C 0.6172(9) 0.2787(7) 0.5930(6) 0.114(3) Uani 1 1 d . U . . .
H18A H 0.568774 0.236333 0.591748 0.171 Uiso 1 1 calc GR . . . .
H18B H 0.576909 0.324949 0.603976 0.171 Uiso 1 1 calc GR . . . .
H18C H 0.656667 0.260267 0.626369 0.171 Uiso 1 1 calc GR . . . .
C19 C 1.0658(9) 0.1885(6) 0.4744(6) 0.087(2) Uani 1 1 d D U . . .
H19 H 1.075955 0.235331 0.494433 0.104 Uiso 1 1 calc R . . . .
C20 C 1.1300(10) 0.2065(8) 0.4081(6) 0.126(3) Uani 1 1 d . U . . .
H20A H 1.143319 0.157549 0.390347 0.188 Uiso 1 1 calc GR . . . .
H20B H 1.197157 0.231039 0.408125 0.188 Uiso 1 1 calc GR . . . .
H20C H 1.093141 0.243100 0.380664 0.188 Uiso 1 1 calc GR . . . .
C21 C 1.1140(10) 0.1186(7) 0.5137(7) 0.126(4) Uani 1 1 d D U . . .
H21A H 1.108672 0.070648 0.495641 0.190 Uiso 1 1 calc GR . . . .
H21B H 1.075562 0.109773 0.559976 0.190 Uiso 1 1 calc GR . . . .
H21C H 1.188260 0.131115 0.510186 0.190 Uiso 1 1 calc GR . . . .
C22 C 0.7932(10) 0.4529(7) 0.6240(7) 0.107(3) Uani 1 1 d . U . . .
C23 C 0.7086(11) 0.4805(7) 0.6456(7) 0.115(3) Uani 1 1 d . U . . .
C30 C 1.2439(8) 0.4560(8) 0.5788(7) 0.110(3) Uani 1 1 d D U . . .
H30A H 1.238900 0.444193 0.626708 0.132 Uiso 1 1 calc R . . . .
H30B H 1.235680 0.513552 0.565461 0.132 Uiso 1 1 calc R . . . .
C31 C 1.3505(8) 0.4308(7) 0.5411(6) 0.110(3) Uani 1 1 d D U . . .
H31A H 1.401200 0.422506 0.569481 0.132 Uiso 1 1 calc R . . . .
H31B H 1.380484 0.471246 0.501728 0.132 Uiso 1 1 calc R . . . .
C32 C 1.3249(9) 0.3522(7) 0.5214(7) 0.114(3) Uani 1 1 d D U . . .
H32A H 1.372789 0.345330 0.479211 0.137 Uiso 1 1 calc R . . . .
H32B H 1.330145 0.306165 0.555810 0.137 Uiso 1 1 calc R . . . .
C33 C 1.2121(9) 0.3627(7) 0.5147(6) 0.100(2) Uani 1 1 d . U . . .
H33A H 1.211068 0.389559 0.469619 0.120 Uiso 1 1 calc R . . . .
H33B H 1.174947 0.310617 0.523819 0.120 Uiso 1 1 calc R . . . .
C34 C 0.8743(10) 0.2658(7) 0.6835(7) 0.109(2) Uani 1 1 d . U . . .
H34A H 0.819536 0.287037 0.716240 0.131 Uiso 1 1 calc R . . . .
H34B H 0.845840 0.261937 0.644982 0.131 Uiso 1 1 calc R . . . .
C35 C 0.9072(10) 0.1877(7) 0.7124(7) 0.121(3) Uani 1 1 d D U . . .
H35A H 0.921444 0.152499 0.679495 0.146 Uiso 1 1 calc R . . . .
H35B H 0.851602 0.162454 0.750645 0.146 Uiso 1 1 calc R . . . .
C36 C 1.0082(9) 0.2036(8) 0.7338(7) 0.125(3) Uani 1 1 d D U . . .
H36A H 0.991148 0.213925 0.779395 0.150 Uiso 1 1 calc R . . . .
H36B H 1.055244 0.158056 0.731340 0.150 Uiso 1 1 calc R . . . .
C37 C 1.0574(9) 0.2740(7) 0.6869(6) 0.109(2) Uani 1 1 d . U . . .
H37A H 1.093965 0.307089 0.708791 0.131 Uiso 1 1 calc R . . . .
H37B H 1.109603 0.258114 0.649854 0.131 Uiso 1 1 calc R . . . .
C38 C 0.1689(8) 0.0500(6) 0.8475(5) 0.0713(17) Uani 1 1 d . U . . .
C39 C 0.2495(8) 0.0623(6) 0.7889(5) 0.0746(17) Uani 1 1 d . U . . .
H39 H 0.282098 0.023525 0.764845 0.089 Uiso 1 1 calc R . . . .
C40 C 0.2715(8) 0.1464(6) 0.7736(5) 0.0715(18) Uani 1 1 d . U . . .
C41 C 0.3434(8) 0.1966(6) 0.7229(5) 0.0765(19) Uani 1 1 d . U . . .
H41 H 0.390273 0.174763 0.689608 0.092 Uiso 1 1 calc R . . . .
C42 C 0.3460(8) 0.2784(6) 0.7213(5) 0.079(2) Uani 1 1 d . U . . .
H42 H 0.395499 0.311499 0.687529 0.094 Uiso 1 1 calc R . . . .
C43 C 0.2745(8) 0.3124(6) 0.7705(5) 0.082(2) Uani 1 1 d . U . . .
H43 H 0.273732 0.368170 0.767287 0.098 Uiso 1 1 calc R . . . .
C44 C 0.2042(8) 0.2630(6) 0.8244(5) 0.0757(19) Uani 1 1 d . U . . .
H44 H 0.160228 0.284909 0.858749 0.091 Uiso 1 1 calc R . . . .
C45 C 0.2022(8) 0.1806(6) 0.8247(5) 0.0723(18) Uani 1 1 d . U . . .
C46 C 0.1127(8) -0.0244(6) 0.8906(5) 0.0667(17) Uani 1 1 d . U . . .
C47 C 0.1929(9) -0.1221(6) 0.8283(5) 0.0778(17) Uani 1 1 d . U . . .
C48 C 0.1611(8) -0.1194(6) 0.7677(5) 0.0794(18) Uani 1 1 d . U . . .
C49 C 0.2320(9) -0.1500(6) 0.7163(5) 0.087(2) Uani 1 1 d . U . . .
H49 H 0.213955 -0.148413 0.675424 0.105 Uiso 1 1 calc R . . . .
C50 C 0.3282(9) -0.1824(6) 0.7253(6) 0.0921(19) Uani 1 1 d . U . . .
H50 H 0.373396 -0.202978 0.690655 0.110 Uiso 1 1 calc R . . . .
C51 C 0.3582(9) -0.1848(7) 0.7833(6) 0.094(2) Uani 1 1 d . U . . .
H51 H 0.424850 -0.204702 0.787318 0.113 Uiso 1 1 calc R . . . .
C52 C 0.2900(9) -0.1576(6) 0.8375(5) 0.0854(18) Uani 1 1 d . U . . .
C53 C 0.0555(9) -0.0872(7) 0.7584(5) 0.0857(19) Uani 1 1 d . U . . .
H53 H 0.023887 -0.061386 0.796817 0.103 Uiso 1 1 calc R . . . .
C54 C 0.0703(10) -0.0223(7) 0.6948(6) 0.112(3) Uani 1 1 d . U . . .
H54A H 0.106086 0.024614 0.700658 0.169 Uiso 1 1 calc GR . . . .
H54B H 0.001292 -0.007905 0.686502 0.169 Uiso 1 1 calc GR . . . .
H54C H 0.112937 -0.043017 0.657271 0.169 Uiso 1 1 calc GR . . . .
C55 C -0.0216(10) -0.1553(7) 0.7587(6) 0.117(3) Uani 1 1 d . U . . .
H55A H 0.011409 -0.186353 0.725353 0.176 Uiso 1 1 calc GR . . . .
H55B H -0.086554 -0.132912 0.748760 0.176 Uiso 1 1 calc GR . . . .
H55C H -0.038280 -0.189617 0.802130 0.176 Uiso 1 1 calc GR . . . .
C56 C 0.3206(9) -0.1635(7) 0.9026(5) 0.092(2) Uani 1 1 d . U . . .
H56 H 0.253896 -0.159183 0.936269 0.110 Uiso 1 1 calc R . . . .
C57 C 0.3673(11) -0.2435(8) 0.9260(6) 0.136(4) Uani 1 1 d . U . . .
H57A H 0.321081 -0.286875 0.923862 0.203 Uiso 1 1 calc GR . . . .
H57B H 0.373084 -0.246716 0.971433 0.203 Uiso 1 1 calc GR . . . .
H57C H 0.437290 -0.247822 0.897579 0.203 Uiso 1 1 calc GR . . . .
C58 C 0.3891(10) -0.0940(8) 0.9008(6) 0.115(3) Uani 1 1 d . U . . .
H58A H 0.451606 -0.091397 0.864320 0.172 Uiso 1 1 calc GR . . . .
H58B H 0.410837 -0.099640 0.942353 0.172 Uiso 1 1 calc GR . . . .
H58C H 0.349766 -0.045373 0.894618 0.172 Uiso 1 1 calc GR . . . .
C59 C -0.1353(13) 0.1442(10) 0.9350(8) 0.152(3) Uani 1 1 d . U . . .
C60 C -0.2065(14) 0.1715(11) 0.9111(8) 0.161(3) Uani 1 1 d . U . . .
C61 C -0.2889(8) 0.2140(7) 0.8796(5) 0.165(3) Uani 1 1 d . U . . .
C62 C -0.2844(8) 0.2972(7) 0.8575(6) 0.171(3) Uani 1 1 d G U . . .
H62 H -0.229895 0.328512 0.863895 0.205 Uiso 1 1 calc R . . . .
C63 C -0.3614(10) 0.3336(5) 0.8257(5) 0.174(3) Uani 1 1 d G U . . .
H63 H -0.358404 0.389210 0.810902 0.209 Uiso 1 1 calc R . . . .
C64 C -0.4429(8) 0.2868(7) 0.8161(5) 0.176(3) Uani 1 1 d G U . . .
H64 H -0.494440 0.311093 0.794864 0.211 Uiso 1 1 calc R . . . .
C65 C -0.4474(8) 0.2036(7) 0.8382(6) 0.176(3) Uani 1 1 d G U . . .
H65 H -0.501970 0.172276 0.831820 0.211 Uiso 1 1 calc R . . . .
C66 C -0.3704(10) 0.1672(5) 0.8700(5) 0.169(3) Uani 1 1 d G U . . .
H66 H -0.373461 0.111577 0.884813 0.202 Uiso 1 1 calc R . . . .
C67 C 0.1782(9) 0.0710(9) 1.0841(6) 0.123(3) Uani 1 1 d D U . . .
H67A H 0.152620 0.015058 1.095810 0.148 Uiso 1 1 calc R . . . .
H67B H 0.133239 0.101300 1.115006 0.148 Uiso 1 1 calc R . . . .
C68 C 0.2948(9) 0.0770(10) 1.0875(6) 0.147(3) Uani 1 1 d D U . . .
H68A H 0.303299 0.115070 1.115796 0.176 Uiso 1 1 calc R . . . .
H68B H 0.318748 0.024714 1.105827 0.176 Uiso 1 1 calc R . . . .
C69 C 0.3590(10) 0.1058(10) 1.0162(6) 0.144(3) Uani 1 1 d D U . . .
H69A H 0.402837 0.153133 1.014027 0.172 Uiso 1 1 calc R . . . .
H69B H 0.406084 0.063763 1.001249 0.172 Uiso 1 1 calc R . . . .
C70 C 0.2838(10) 0.1255(9) 0.9735(7) 0.122(2) Uani 1 1 d . U . . .
H70A H 0.299572 0.094991 0.937253 0.147 Uiso 1 1 calc R . . . .
H70B H 0.290110 0.182623 0.954033 0.147 Uiso 1 1 calc R . . . .
C71 C -0.0528(13) 0.3041(9) 0.9706(8) 0.161(3) Uani 1 1 d D U . . .
H71A H -0.125473 0.281197 0.985442 0.193 Uiso 1 1 calc R . . . .
H71B H -0.035948 0.321464 0.922216 0.193 Uiso 1 1 calc R . . . .
C72 C -0.0408(13) 0.3741(9) 1.0052(9) 0.172(3) Uani 1 1 d D U . . .
H72A H -0.021561 0.423750 0.972591 0.206 Uiso 1 1 calc R . . . .
H72B H -0.107286 0.381644 1.036994 0.206 Uiso 1 1 calc R . . . .
C73 C 0.0470(14) 0.3513(10) 1.0405(9) 0.172(3) Uani 1 1 d D U . . .
H73A H 0.104356 0.392346 1.025145 0.207 Uiso 1 1 calc R . . . .
H73B H 0.019355 0.347868 1.088455 0.207 Uiso 1 1 calc R . . . .
C74 C 0.0881(14) 0.2749(10) 1.0269(8) 0.152(3) Uani 1 1 d . U . . .
H74A H 0.162285 0.281831 1.001325 0.183 Uiso 1 1 calc R . . . .
H74B H 0.085802 0.237984 1.068772 0.183 Uiso 1 1 calc R . . . .
N1 N 0.9727(7) 0.4701(5) 0.3560(4) 0.081(2) Uani 1 1 d . . . . .
N2 N 0.9277(6) 0.3151(4) 0.5079(4) 0.0592(18) Uani 1 1 d . U . . .
N3 N 0.1393(5) 0.1215(4) 0.8709(3) 0.0555(17) Uani 1 1 d . U . . .
N4 N 0.1201(6) -0.0977(4) 0.8834(3) 0.062(2) Uani 1 1 d . . . . .
O1 O 0.9935(5) 0.4392(3) 0.4785(3) 0.0683(17) Uani 1 1 d . . . . .
O2 O 1.1612(5) 0.4110(4) 0.5628(3) 0.0725(18) Uani 1 1 d . . . . .
O3 O 0.9736(6) 0.3184(4) 0.6628(3) 0.086(2) Uani 1 1 d . U . . .
O4 O 0.0429(5) -0.0081(3) 0.9431(3) 0.0583(15) Uani 1 1 d . U . . .
O5 O 0.1752(6) 0.1050(4) 1.0148(4) 0.0891(19) Uani 1 1 d . U . . .
O6 O 0.0267(7) 0.2438(5) 0.9912(4) 0.110(2) Uani 1 1 d . U . . .
Yb1 Yb 0.97600(3) 0.43711(2) 0.58633(2) 0.06857(17) Uani 1 1 d . . . . .
Yb2 Yb 0.01886(3) 0.11221(2) 0.97407(2) 0.05403(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C24 C23 1.451(13) . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C1 C2 1.356(13) . ?
C1 C9 1.431(14) . ?
C1 N1 1.381(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(13) . ?
C3 C4 1.451(15) . ?
C3 C8 1.426(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.297(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(14) . ?
C8 N1 1.350(13) . ?
C9 N2 1.307(11) . ?
C9 O1 1.337(11) . ?
C9 Yb1 3.174(10) 2_766 ?
C10 C11 1.433(13) . ?
C10 C15 1.393(13) . ?
C10 N2 1.412(11) . ?
C11 C12 1.413(13) . ?
C11 C16 1.462(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.335(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.429(13) . ?
C15 C19 1.480(13) . ?
C16 H16 0.9800 . ?
C16 C17 1.539(14) . ?
C16 C18 1.548(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.413(14) . ?
C19 C21 1.519(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.192(14) . ?
C22 Yb1 2.314(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.502(8) . ?
C30 O2 1.446(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.517(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.489(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 O2 1.436(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.443(14) . ?
C34 O3 1.490(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.508(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.437(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 O3 1.435(11) . ?
C38 C39 1.384(12) . ?
C38 C46 1.485(13) . ?
C38 N3 1.394(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.411(12) . ?
C40 C41 1.384(12) . ?
C40 C45 1.420(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.372(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.403(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.402(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(13) . ?
C45 N3 1.367(11) . ?
C46 N4 1.269(11) . ?
C46 O4 1.307(10) . ?
C46 Yb2 3.047(10) 2_557 ?
C47 C48 1.410(13) . ?
C47 C52 1.411(13) . ?
C47 N4 1.418(11) . ?
C48 C49 1.402(13) . ?
C48 C53 1.492(13) . ?
C49 H49 0.9300 . ?
C49 C50 1.381(14) . ?
C50 H50 0.9300 . ?
C50 C51 1.346(14) . ?
C51 H51 0.9300 . ?
C51 C52 1.399(13) . ?
C52 C56 1.487(14) . ?
C53 H53 0.9800 . ?
C53 C54 1.534(14) . ?
C53 C55 1.523(14) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9800 . ?
C56 C57 1.512(14) . ?
C56 C58 1.463(15) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.189(17) . ?
C59 Yb2 2.330(15) . ?
C60 C61 1.482(16) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9300 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C65 1.3900 . ?
C65 H65 0.9300 . ?
C65 C66 1.3900 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.517(9) . ?
C67 O5 1.466(12) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.513(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.458(15) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 O5 1.460(13) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.517(9) . ?
C71 O6 1.509(15) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.494(9) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.433(18) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 O6 1.372(15) . ?
N1 Yb1 2.326(9) 2_766 ?
N3 Yb2 2.311(7) . ?
N4 Yb2 3.050(7) 2_557 ?
O1 Yb1 2.251(6) 2_766 ?
O1 Yb1 2.200(6) . ?
O2 Yb1 2.357(6) . ?
O3 Yb1 2.316(6) . ?
O4 Yb2 2.231(5) . ?
O4 Yb2 2.231(5) 2_557 ?
O5 Yb2 2.347(6) . ?
O6 Yb2 2.314(8) . ?
Yb1 Yb1 3.7481(9) 2_766 ?
Yb2 Yb2 3.7417(9) 2_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 C24 C29 120.0 . . ?
C25 C24 C23 121.6(8) . . ?
C29 C24 C23 118.4(8) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29 120.0 . . ?
C2 C1 C9 131.3(11) . . ?
C2 C1 N1 113.3(10) . . ?
N1 C1 C9 115.4(10) . . ?
C1 C2 H2 127.3 . . ?
C1 C2 C3 105.5(10) . . ?
C3 C2 H2 127.3 . . ?
C2 C3 C4 134.6(12) . . ?
C2 C3 C8 106.0(11) . . ?
C8 C3 C4 119.4(11) . . ?
C3 C4 H4 123.7 . . ?
C5 C4 C3 112.6(12) . . ?
C5 C4 H4 123.7 . . ?
C4 C5 H5 115.1 . . ?
C6 C5 C4 129.8(14) . . ?
C6 C5 H5 115.1 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.3(13) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(13) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C3 120.7(12) . . ?
N1 C8 C3 110.4(10) . . ?
N1 C8 C7 128.8(12) . . ?
C1 C9 Yb1 78.5(6) . 2_766 ?
N2 C9 C1 133.1(10) . . ?
N2 C9 O1 111.8(9) . . ?
N2 C9 Yb1 147.8(8) . 2_766 ?
O1 C9 C1 115.1(9) . . ?
O1 C9 Yb1 36.8(4) . 2_766 ?
C15 C10 C11 120.9(10) . . ?
C15 C10 N2 118.5(9) . . ?
N2 C10 C11 120.5(9) . . ?
C10 C11 C16 121.2(10) . . ?
C12 C11 C10 117.0(10) . . ?
C12 C11 C16 121.8(10) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(10) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.3(11) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(10) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 118.0(10) . . ?
C10 C15 C19 121.0(9) . . ?
C14 C15 C19 121.0(9) . . ?
C11 C16 H16 107.6 . . ?
C11 C16 C17 112.5(9) . . ?
C11 C16 C18 111.9(9) . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C18 109.5(9) . . ?
C18 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 105.0 . . ?
C15 C19 C21 114.9(10) . . ?
C20 C19 C15 116.6(10) . . ?
C20 C19 H19 105.1 . . ?
C20 C19 C21 108.9(10) . . ?
C21 C19 H19 105.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Yb1 162.3(11) . . ?
C22 C23 C24 172.4(14) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
O2 C30 H30A 110.2 . . ?
O2 C30 H30B 110.2 . . ?
O2 C30 C31 107.4(9) . . ?
C30 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C30 C31 C32 104.3(9) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 C31 102.7(9) . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
C32 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
O2 C33 C32 106.8(9) . . ?
O2 C33 H33A 110.4 . . ?
O2 C33 H33B 110.4 . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
C35 C34 O3 105.3(9) . . ?
O3 C34 H34A 110.7 . . ?
O3 C34 H34B 110.7 . . ?
C34 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
C34 C35 C36 105.8(10) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C37 C36 C35 104.2(10) . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
C36 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
O3 C37 C36 107.6(9) . . ?
O3 C37 H37A 110.2 . . ?
O3 C37 H37B 110.2 . . ?
C39 C38 C46 132.2(9) . . ?
C39 C38 N3 112.5(9) . . ?
N3 C38 C46 115.2(8) . . ?
C38 C39 H39 127.4 . . ?
C38 C39 C40 105.2(9) . . ?
C40 C39 H39 127.4 . . ?
C39 C40 C45 107.0(9) . . ?
C41 C40 C39 133.9(10) . . ?
C41 C40 C45 119.1(10) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(10) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(10) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(10) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 121.0 . . ?
C45 C44 C43 117.9(10) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C40 121.4(9) . . ?
N3 C45 C40 110.4(9) . . ?
N3 C45 C44 128.2(9) . . ?
C38 C46 Yb2 150.1(7) . 2_557 ?
N4 C46 C38 130.8(9) . . ?
N4 C46 O4 117.6(9) . . ?
N4 C46 Yb2 78.1(6) . 2_557 ?
O4 C46 C38 111.6(8) . . ?
O4 C46 Yb2 40.9(4) . 2_557 ?
C48 C47 C52 121.0(9) . . ?
C48 C47 N4 119.1(9) . . ?
C52 C47 N4 119.4(9) . . ?
C47 C48 C53 122.0(9) . . ?
C49 C48 C47 117.3(10) . . ?
C49 C48 C53 120.7(10) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 120.9(11) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.5(10) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.7(11) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C56 120.7(9) . . ?
C51 C52 C47 118.4(10) . . ?
C51 C52 C56 120.9(10) . . ?
C48 C53 H53 107.5 . . ?
C48 C53 C54 111.0(9) . . ?
C48 C53 C55 110.9(9) . . ?
C54 C53 H53 107.5 . . ?
C55 C53 H53 107.5 . . ?
C55 C53 C54 112.0(10) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56 106.2 . . ?
C52 C56 C57 114.2(10) . . ?
C57 C56 H56 106.2 . . ?
C58 C56 C52 110.2(10) . . ?
C58 C56 H56 106.2 . . ?
C58 C56 C57 113.1(11) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 Yb2 170.2(17) . . ?
C59 C60 C61 174(2) . . ?
C62 C61 C60 122.4(11) . . ?
C62 C61 C66 120.0 . . ?
C66 C61 C60 117.6(11) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
O5 C67 H67A 110.5 . . ?
O5 C67 H67B 110.5 . . ?
O5 C67 C68 106.3(10) . . ?
C67 C68 H68A 110.5 . . ?
C67 C68 H68B 110.5 . . ?
H68A C68 H68B 108.6 . . ?
C69 C68 C67 106.4(10) . . ?
C69 C68 H68A 110.5 . . ?
C69 C68 H68B 110.5 . . ?
C68 C69 H69A 110.0 . . ?
C68 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 C68 108.3(11) . . ?
C70 C69 H69A 110.0 . . ?
C70 C69 H69B 110.0 . . ?
C69 C70 H70A 110.1 . . ?
C69 C70 H70B 110.1 . . ?
C69 C70 O5 108.1(10) . . ?
H70A C70 H70B 108.4 . . ?
O5 C70 H70A 110.1 . . ?
O5 C70 H70B 110.1 . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
O6 C71 H71A 110.9 . . ?
O6 C71 H71B 110.9 . . ?
O6 C71 C72 104.3(12) . . ?
C71 C72 H72A 110.7 . . ?
C71 C72 H72B 110.7 . . ?
H72A C72 H72B 108.8 . . ?
C73 C72 C71 105.3(13) . . ?
C73 C72 H72A 110.7 . . ?
C73 C72 H72B 110.7 . . ?
C72 C73 H73A 109.8 . . ?
C72 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 C72 109.5(14) . . ?
C74 C73 H73A 109.8 . . ?
C74 C73 H73B 109.8 . . ?
C73 C74 H74A 109.9 . . ?
C73 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
O6 C74 C73 109.1(14) . . ?
O6 C74 H74A 109.9 . . ?
O6 C74 H74B 109.9 . . ?
C1 N1 Yb1 117.8(7) . 2_766 ?
C8 N1 C1 104.9(9) . . ?
C8 N1 Yb1 137.0(7) . 2_766 ?
C9 N2 C10 120.2(9) . . ?
C38 N3 Yb2 117.8(6) . . ?
C45 N3 C38 104.9(8) . . ?
C45 N3 Yb2 137.0(6) . . ?
C46 N4 C47 122.3(8) . . ?
C46 N4 Yb2 77.8(5) . 2_557 ?
C47 N4 Yb2 157.5(6) . 2_557 ?
C9 O1 Yb1 119.3(6) . . ?
C9 O1 Yb1 122.3(6) . 2_766 ?
Yb1 O1 Yb1 114.7(3) . 2_766 ?
C30 O2 Yb1 126.1(6) . . ?
C33 O2 C30 108.3(8) . . ?
C33 O2 Yb1 123.7(6) . . ?
C34 O3 Yb1 118.3(6) . . ?
C37 O3 C34 108.2(8) . . ?
C37 O3 Yb1 132.3(6) . . ?
C46 O4 Yb2 126.3(6) . . ?
C46 O4 Yb2 116.5(6) . 2_557 ?
Yb2 O4 Yb2 114.0(2) 2_557 . ?
C67 O5 Yb2 124.2(6) . . ?
C70 O5 C67 110.5(8) . . ?
C70 O5 Yb2 124.9(6) . . ?
C71 O6 Yb2 120.3(7) . . ?
C74 O6 C71 111.2(11) . . ?
C74 O6 Yb2 127.9(9) . . ?
C9 Yb1 Yb1 52.1(2) 2_766 2_766 ?
C22 Yb1 C9 98.1(3) . 2_766 ?
C22 Yb1 N1 95.3(4) . 2_766 ?
C22 Yb1 O2 172.2(4) . . ?
C22 Yb1 O3 92.5(4) . . ?
C22 Yb1 Yb1 100.2(3) . 2_766 ?
N1 Yb1 C9 48.2(3) 2_766 2_766 ?
N1 Yb1 O2 82.7(3) 2_766 . ?
N1 Yb1 Yb1 100.1(2) 2_766 2_766 ?
O1 Yb1 C9 84.8(3) . 2_766 ?
O1 Yb1 C9 20.8(2) 2_766 2_766 ?
O1 Yb1 C22 94.8(3) 2_766 . ?
O1 Yb1 C22 102.4(4) . . ?
O1 Yb1 N1 68.9(3) 2_766 2_766 ?
O1 Yb1 N1 131.9(3) . 2_766 ?
O1 Yb1 O1 65.3(3) . 2_766 ?
O1 Yb1 O2 91.5(2) 2_766 . ?
O1 Yb1 O2 84.4(2) . . ?
O1 Yb1 O3 167.7(2) 2_766 . ?
O1 Yb1 O3 122.6(2) . . ?
O1 Yb1 Yb1 32.22(16) 2_766 2_766 ?
O1 Yb1 Yb1 33.06(15) . 2_766 ?
O2 Yb1 C9 86.2(2) . 2_766 ?
O2 Yb1 Yb1 87.65(15) . 2_766 ?
O3 Yb1 C9 147.6(3) . 2_766 ?
O3 Yb1 N1 100.6(3) . 2_766 ?
O3 Yb1 O2 80.5(2) . . ?
O3 Yb1 Yb1 154.55(18) . 2_766 ?
C46 Yb2 N4 24.0(2) 2_557 2_557 ?
C46 Yb2 Yb2 54.81(19) 2_557 2_557 ?
C59 Yb2 C46 92.0(5) . 2_557 ?
C59 Yb2 N4 88.2(4) . 2_557 ?
C59 Yb2 O5 169.5(5) . . ?
C59 Yb2 Yb2 100.6(4) . 2_557 ?
N3 Yb2 C46 155.1(3) . 2_557 ?
N3 Yb2 C59 97.7(4) . . ?
N3 Yb2 N4 174.1(2) . 2_557 ?
N3 Yb2 O5 83.6(2) . . ?
N3 Yb2 O6 100.7(3) . . ?
N3 Yb2 Yb2 100.66(17) . 2_557 ?
N4 Yb2 Yb2 78.82(14) 2_557 2_557 ?
O4 Yb2 C46 22.6(2) 2_557 2_557 ?
O4 Yb2 C46 87.5(2) . 2_557 ?
O4 Yb2 C59 97.0(4) . . ?
O4 Yb2 C59 100.9(5) 2_557 . ?
O4 Yb2 N3 132.5(2) 2_557 . ?
O4 Yb2 N3 68.6(2) . . ?
O4 Yb2 N4 111.5(2) . 2_557 ?
O4 Yb2 N4 46.19(19) 2_557 2_557 ?
O4 Yb2 O4 66.0(2) 2_557 . ?
O4 Yb2 O5 93.2(2) . . ?
O4 Yb2 O5 85.6(2) 2_557 . ?
O4 Yb2 O6 168.5(2) . . ?
O4 Yb2 O6 123.1(2) 2_557 . ?
O4 Yb2 Yb2 33.01(13) 2_557 2_557 ?
O4 Yb2 Yb2 33.00(14) . 2_557 ?
O5 Yb2 C46 91.0(3) . 2_557 ?
O5 Yb2 N4 90.5(2) . 2_557 ?
O5 Yb2 Yb2 89.28(18) . 2_557 ?
O6 Yb2 C46 102.5(3) . 2_557 ?
O6 Yb2 C59 88.3(5) . . ?
O6 Yb2 N4 78.7(2) . 2_557 ?
O6 Yb2 O5 81.3(3) . . ?
O6 Yb2 Yb2 155.49(19) . 2_557 ?

_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_1ef
_database_code_depnum_ccdc_archive 'CCDC 1574058'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H106 N14 O3 Yb2'
_chemical_formula_sum            'C103 H106 N14 O3 Yb2'
_chemical_formula_weight         1934.09
_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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.7004(8)
_cell_length_b                   14.9519(9)
_cell_length_c                   23.7312(14)
_cell_angle_alpha                101.4710(10)
_cell_angle_beta                 96.2690(10)
_cell_angle_gamma                93.2780(10)
_cell_volume                     5064.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52092
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         1.394
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13281
_reflns_number_total             18488
_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'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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         1.562
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         18488
_refine_ls_number_restraints     2344
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.021
_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)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1187
_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. Rigid bond restraints
 N4, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N14, C97
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C98, C103
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N9, C74
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N13, C94
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C61, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C100, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C58, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C61, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C98, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C1 \\sim C2
\\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim
C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C37(H37), C40(H40), C58(H58), C61(H61)
4.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C77(H77A,H77B), C87(H87A,H87B), C97(H97A,H97B)
4.c Aromatic/amide H refined with riding coordinates:
 C99(H99), C100(H100), C101(H101), C102(H102), C103(H103), C2(H2), C4(H4),
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C54(H54), C55(H55), C56(H56), C64(H64),
 C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
  C75(H75), C76(H76), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96)
4.d Fitted hexagon refined as free rotating group:
 C98(C99,C100,C101,C102,C103)
4.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C)
;
_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
C98 C 0.6927(4) 0.7822(4) 0.5497(2) 0.1069(17) Uani 1 1 d . U . . .
C99 C 0.6484(5) 0.7775(4) 0.5980(3) 0.124(2) Uani 1 1 d G U . . .
H99 H 0.641041 0.722116 0.609809 0.149 Uiso 1 1 calc R . . . .
C100 C 0.6153(5) 0.8555(5) 0.6286(2) 0.146(2) Uani 1 1 d G U . . .
H100 H 0.585647 0.852351 0.660888 0.175 Uiso 1 1 calc R . . . .
C101 C 0.6263(5) 0.9382(4) 0.6109(3) 0.150(2) Uani 1 1 d G U . . .
H101 H 0.604109 0.990450 0.631339 0.180 Uiso 1 1 calc R . . . .
C102 C 0.6706(5) 0.9430(4) 0.5626(3) 0.151(2) Uani 1 1 d G U . . .
H102 H 0.677964 0.998314 0.550709 0.181 Uiso 1 1 calc R . . . .
C103 C 0.7038(4) 0.8649(5) 0.5320(2) 0.1249(19) Uani 1 1 d G U . . .
H103 H 0.733359 0.868080 0.499629 0.150 Uiso 1 1 calc R . . . .
C1 C 0.4836(4) 0.6944(3) 0.1600(2) 0.0427(11) Uani 1 1 d . U . . .
C2 C 0.4657(4) 0.7724(4) 0.1420(2) 0.0493(11) Uani 1 1 d . U . . .
H2 H 0.507258 0.822155 0.142964 0.059 Uiso 1 1 calc R . . . .
C3 C 0.3702(4) 0.7632(4) 0.1211(2) 0.0479(11) Uani 1 1 d . U . . .
C4 C 0.3109(4) 0.8191(4) 0.0979(3) 0.0598(13) Uani 1 1 d . U . . .
H4 H 0.332415 0.875761 0.091913 0.072 Uiso 1 1 calc R . . . .
C5 C 0.2198(4) 0.7889(4) 0.0839(3) 0.0653(14) Uani 1 1 d . U . . .
H5 H 0.179547 0.825919 0.068294 0.078 Uiso 1 1 calc R . . . .
C6 C 0.1858(5) 0.7037(4) 0.0924(3) 0.0697(15) Uani 1 1 d . U . . .
H6 H 0.123574 0.685196 0.082874 0.084 Uiso 1 1 calc R . . . .
C7 C 0.2443(4) 0.6477(4) 0.1148(3) 0.0592(13) Uani 1 1 d . U . . .
H7 H 0.222120 0.590982 0.120408 0.071 Uiso 1 1 calc R . . . .
C8 C 0.3366(4) 0.6764(4) 0.1289(2) 0.0462(11) Uani 1 1 d . U . . .
C9 C 0.5688(3) 0.6664(3) 0.1894(2) 0.0409(10) Uani 1 1 d . U . . .
C10 C 0.6505(4) 0.8130(4) 0.2264(2) 0.0492(11) Uani 1 1 d . U . . .
C11 C 0.7124(4) 0.8451(4) 0.1924(3) 0.0565(12) Uani 1 1 d . U . . .
C12 C 0.7264(5) 0.9400(4) 0.1983(3) 0.0683(14) Uani 1 1 d . U . . .
H12 H 0.765878 0.963488 0.175723 0.082 Uiso 1 1 calc R . . . .
C13 C 0.6837(5) 0.9988(4) 0.2363(3) 0.0716(15) Uani 1 1 d . U . . .
H13 H 0.694207 1.061618 0.239182 0.086 Uiso 1 1 calc R . . . .
C14 C 0.6249(5) 0.9662(4) 0.2706(3) 0.0699(15) Uani 1 1 d . U . . .
H14 H 0.596842 1.007294 0.296640 0.084 Uiso 1 1 calc R . . . .
C15 C 0.6073(4) 0.8721(4) 0.2664(3) 0.0573(12) Uani 1 1 d . U . . .
C16 C 0.7629(4) 0.7782(4) 0.1521(3) 0.0608(13) Uani 1 1 d . U . . .
H16 H 0.770833 0.724850 0.169835 0.073 Uiso 1 1 calc R . . . .
C17 C 0.8570(5) 0.8159(6) 0.1457(4) 0.101(2) Uani 1 1 d . U . . .
H17A H 0.851996 0.864804 0.125050 0.151 Uiso 1 1 calc GR . . . .
H17B H 0.888676 0.768278 0.124567 0.151 Uiso 1 1 calc GR . . . .
H17C H 0.890587 0.838645 0.183342 0.151 Uiso 1 1 calc GR . . . .
C18 C 0.7057(5) 0.7442(5) 0.0937(3) 0.0825(19) Uani 1 1 d . U . . .
H18A H 0.701564 0.793278 0.073117 0.124 Uiso 1 1 calc GR . . . .
H18B H 0.645190 0.722788 0.099320 0.124 Uiso 1 1 calc GR . . . .
H18C H 0.734117 0.694884 0.071575 0.124 Uiso 1 1 calc GR . . . .
C19 C 0.5443(4) 0.8396(4) 0.3049(3) 0.0648(14) Uani 1 1 d . U . . .
H19 H 0.543840 0.772713 0.297900 0.078 Uiso 1 1 calc R . . . .
C20 C 0.5786(5) 0.8773(5) 0.3703(3) 0.090(2) Uani 1 1 d . U . . .
H20A H 0.641388 0.864458 0.378285 0.135 Uiso 1 1 calc GR . . . .
H20B H 0.541404 0.848384 0.393467 0.135 Uiso 1 1 calc GR . . . .
H20C H 0.574103 0.942264 0.379384 0.135 Uiso 1 1 calc GR . . . .
C21 C 0.4448(5) 0.8631(5) 0.2907(3) 0.089(2) Uani 1 1 d . U . . .
H21A H 0.443115 0.928283 0.296103 0.134 Uiso 1 1 calc GR . . . .
H21B H 0.406619 0.840345 0.315904 0.134 Uiso 1 1 calc GR . . . .
H21C H 0.422659 0.835191 0.251143 0.134 Uiso 1 1 calc GR . . . .
C22 C 0.5243(4) 0.3410(4) 0.2489(2) 0.0491(11) Uani 1 1 d . U . . .
C23 C 0.5378(4) 0.2505(4) 0.2491(3) 0.0580(12) Uani 1 1 d . U . . .
H23 H 0.590251 0.228006 0.264887 0.070 Uiso 1 1 calc R . . . .
C24 C 0.4569(4) 0.1989(4) 0.2208(3) 0.0550(12) Uani 1 1 d . U . . .
C25 C 0.4281(5) 0.1047(4) 0.2067(3) 0.0643(14) Uani 1 1 d . U . . .
H25 H 0.467472 0.061617 0.215658 0.077 Uiso 1 1 calc R . . . .
C26 C 0.3415(5) 0.0780(4) 0.1796(3) 0.0667(14) Uani 1 1 d . U . . .
H26 H 0.321545 0.016090 0.170612 0.080 Uiso 1 1 calc R . . . .
C27 C 0.2824(5) 0.1411(4) 0.1652(3) 0.0697(14) Uani 1 1 d . U . . .
H27 H 0.223277 0.120464 0.147496 0.084 Uiso 1 1 calc R . . . .
C28 C 0.3085(4) 0.2340(4) 0.1765(3) 0.0601(13) Uani 1 1 d . U . . .
H28 H 0.268529 0.275363 0.165700 0.072 Uiso 1 1 calc R . . . .
C29 C 0.3967(4) 0.2635(4) 0.2045(2) 0.0491(11) Uani 1 1 d . U . . .
C30 C 0.5843(4) 0.4248(4) 0.2702(2) 0.0459(10) Uani 1 1 d . U . . .
C31 C 0.7187(4) 0.3630(4) 0.3061(3) 0.0603(12) Uani 1 1 d . U . . .
C32 C 0.7705(4) 0.3108(4) 0.2696(3) 0.0642(13) Uani 1 1 d . U . . .
C33 C 0.8153(5) 0.2403(5) 0.2887(3) 0.0771(15) Uani 1 1 d . U . . .
H33 H 0.850320 0.204155 0.264352 0.092 Uiso 1 1 calc R . . . .
C34 C 0.8081(5) 0.2239(5) 0.3428(3) 0.0826(16) Uani 1 1 d . U . . .
H34 H 0.836545 0.175283 0.354233 0.099 Uiso 1 1 calc R . . . .
C35 C 0.7599(5) 0.2779(5) 0.3800(3) 0.0816(16) Uani 1 1 d . U . . .
H35 H 0.758207 0.266890 0.417119 0.098 Uiso 1 1 calc R . . . .
C36 C 0.7126(4) 0.3497(4) 0.3639(3) 0.0658(13) Uani 1 1 d . U . . .
C37 C 0.7797(5) 0.3261(4) 0.2085(3) 0.0683(14) Uani 1 1 d . U . . .
H37 H 0.745377 0.378742 0.203332 0.082 Uiso 1 1 calc R . . . .
C38 C 0.7391(6) 0.2469(5) 0.1625(3) 0.099(2) Uani 1 1 d . U . . .
H38A H 0.775168 0.195595 0.163746 0.148 Uiso 1 1 calc GR . . . .
H38B H 0.738581 0.263029 0.125328 0.148 Uiso 1 1 calc GR . . . .
H38C H 0.677426 0.230914 0.168875 0.148 Uiso 1 1 calc GR . . . .
C39 C 0.8789(5) 0.3495(5) 0.2000(3) 0.0848(19) Uani 1 1 d . U . . .
H39A H 0.912204 0.295802 0.198060 0.127 Uiso 1 1 calc GR . . . .
H39B H 0.906848 0.396257 0.232020 0.127 Uiso 1 1 calc GR . . . .
H39C H 0.880183 0.371255 0.164657 0.127 Uiso 1 1 calc GR . . . .
C40 C 0.6586(5) 0.4098(5) 0.4059(3) 0.0726(15) Uani 1 1 d . U . . .
H40 H 0.651889 0.467193 0.392435 0.087 Uiso 1 1 calc R . . . .
C41 C 0.7061(6) 0.4339(6) 0.4670(3) 0.104(2) Uani 1 1 d . U . . .
H41A H 0.699363 0.382293 0.485048 0.156 Uiso 1 1 calc GR . . . .
H41B H 0.679181 0.484924 0.488420 0.156 Uiso 1 1 calc GR . . . .
H41C H 0.770174 0.449940 0.466486 0.156 Uiso 1 1 calc GR . . . .
C42 C 0.5631(5) 0.3661(6) 0.4055(3) 0.097(2) Uani 1 1 d . U . . .
H42A H 0.531243 0.354980 0.366900 0.146 Uiso 1 1 calc GR . . . .
H42B H 0.530132 0.406356 0.431172 0.146 Uiso 1 1 calc GR . . . .
H42C H 0.567284 0.309101 0.418060 0.146 Uiso 1 1 calc GR . . . .
C43 C 0.8827(4) 0.6073(4) 0.2288(2) 0.0464(11) Uani 1 1 d . U . . .
C44 C 0.9453(4) 0.6009(4) 0.1894(2) 0.0527(12) Uani 1 1 d . U . . .
H44 H 1.006917 0.622624 0.196525 0.063 Uiso 1 1 calc R . . . .
C45 C 0.8971(4) 0.5550(4) 0.1364(2) 0.0520(12) Uani 1 1 d . U . . .
C46 C 0.9218(4) 0.5283(4) 0.0792(2) 0.0599(13) Uani 1 1 d . U . . .
H46 H 0.980759 0.542324 0.071054 0.072 Uiso 1 1 calc R . . . .
C47 C 0.8559(4) 0.4813(4) 0.0367(3) 0.0653(14) Uani 1 1 d . U . . .
H47 H 0.871605 0.461484 -0.000421 0.078 Uiso 1 1 calc R . . . .
C48 C 0.7659(5) 0.4623(4) 0.0473(3) 0.0641(14) Uani 1 1 d . U . . .
H48 H 0.722733 0.431614 0.017001 0.077 Uiso 1 1 calc R . . . .
C49 C 0.7403(4) 0.4883(4) 0.1017(2) 0.0537(12) Uani 1 1 d . U . . .
H49 H 0.680320 0.475503 0.108570 0.064 Uiso 1 1 calc R . . . .
C50 C 0.8061(4) 0.5343(4) 0.1467(2) 0.0491(11) Uani 1 1 d . U . . .
C51 C 0.8909(4) 0.6517(4) 0.2914(2) 0.0506(11) Uani 1 1 d . U . . .
C52 C 0.9673(4) 0.7218(5) 0.3794(3) 0.0653(13) Uani 1 1 d . U . . .
C53 C 0.9895(4) 0.6635(5) 0.4180(3) 0.0706(14) Uani 1 1 d . U . . .
C54 C 0.9917(5) 0.7001(6) 0.4773(3) 0.0849(17) Uani 1 1 d . U . . .
H54 H 1.004246 0.662559 0.503683 0.102 Uiso 1 1 calc R . . . .
C55 C 0.9762(5) 0.7886(6) 0.4974(3) 0.0872(17) Uani 1 1 d . U . . .
H55 H 0.977737 0.810644 0.537000 0.105 Uiso 1 1 calc R . . . .
C56 C 0.9586(5) 0.8452(6) 0.4602(3) 0.0873(17) Uani 1 1 d . U . . .
H56 H 0.949506 0.906012 0.475041 0.105 Uiso 1 1 calc R . . . .
C57 C 0.9534(5) 0.8148(5) 0.3991(3) 0.0757(15) Uani 1 1 d . U . . .
C58 C 1.0072(5) 0.5666(5) 0.3961(3) 0.0805(16) Uani 1 1 d . U . . .
H58 H 1.025423 0.561910 0.357165 0.097 Uiso 1 1 calc R . . . .
C59 C 0.9222(6) 0.5021(6) 0.3912(4) 0.105(2) Uani 1 1 d . U . . .
H59A H 0.892969 0.517270 0.425782 0.157 Uiso 1 1 calc GR . . . .
H59B H 0.939226 0.440252 0.386526 0.157 Uiso 1 1 calc GR . . . .
H59C H 0.880415 0.507819 0.358348 0.157 Uiso 1 1 calc GR . . . .
C60 C 1.0835(6) 0.5353(6) 0.4328(4) 0.106(2) Uani 1 1 d . U . . .
H60A H 1.137617 0.576169 0.436467 0.159 Uiso 1 1 calc GR . . . .
H60B H 1.096076 0.474583 0.415019 0.159 Uiso 1 1 calc GR . . . .
H60C H 1.065672 0.535202 0.470547 0.159 Uiso 1 1 calc GR . . . .
C61 C 0.9348(6) 0.8778(5) 0.3580(3) 0.0935(18) Uani 1 1 d . U . . .
H61 H 0.951149 0.847826 0.320270 0.112 Uiso 1 1 calc R . . . .
C62 C 0.9911(7) 0.9693(6) 0.3764(5) 0.138(3) Uani 1 1 d . U . . .
H62A H 0.979664 0.998442 0.414486 0.207 Uiso 1 1 calc GR . . . .
H62B H 0.974114 1.007656 0.349564 0.207 Uiso 1 1 calc GR . . . .
H62C H 1.055150 0.959765 0.376624 0.207 Uiso 1 1 calc GR . . . .
C63 C 0.8335(6) 0.8941(6) 0.3498(4) 0.114(2) Uani 1 1 d . U . . .
H63A H 0.798030 0.836811 0.334657 0.171 Uiso 1 1 calc GR . . . .
H63B H 0.823642 0.934307 0.323211 0.171 Uiso 1 1 calc GR . . . .
H63C H 0.814934 0.921606 0.386456 0.171 Uiso 1 1 calc GR . . . .
C64 C 0.5013(4) 0.3231(4) 0.0972(2) 0.0523(12) Uani 1 1 d . U . . .
H64 H 0.510725 0.292728 0.127654 0.063 Uiso 1 1 calc R . . . .
C65 C 0.4690(4) 0.4245(4) 0.0485(2) 0.0544(13) Uani 1 1 d . U . . .
H65 H 0.451166 0.478604 0.038617 0.065 Uiso 1 1 calc R . . . .
C66 C 0.4965(4) 0.3520(4) 0.0114(3) 0.0597(14) Uani 1 1 d . U . . .
H66 H 0.500845 0.347047 -0.027932 0.072 Uiso 1 1 calc R . . . .
C67 C 0.5442(4) 0.1967(4) 0.0225(3) 0.0643(13) Uani 1 1 d . U . . .
H67A H 0.580934 0.177013 0.053570 0.077 Uiso 1 1 calc R . . . .
H67B H 0.582274 0.199268 -0.008165 0.077 Uiso 1 1 calc R . . . .
C68 C 0.4639(5) 0.1272(4) -0.0005(3) 0.0614(13) Uani 1 1 d . U . . .
C69 C 0.4627(5) 0.0679(4) -0.0536(3) 0.0662(14) Uani 1 1 d . U . . .
H69 H 0.511392 0.073121 -0.074981 0.079 Uiso 1 1 calc R . . . .
C70 C 0.3927(5) 0.0021(4) -0.0755(3) 0.0776(16) Uani 1 1 d . U . . .
H70 H 0.393595 -0.036404 -0.111369 0.093 Uiso 1 1 calc R . . . .
C71 C 0.3217(6) -0.0066(5) -0.0444(4) 0.0854(18) Uani 1 1 d . U . . .
H71 H 0.273091 -0.050373 -0.059456 0.102 Uiso 1 1 calc R . . . .
C72 C 0.3212(6) 0.0486(5) 0.0089(4) 0.0858(17) Uani 1 1 d . U . . .
H72 H 0.272902 0.041527 0.030279 0.103 Uiso 1 1 calc R . . . .
C73 C 0.3924(5) 0.1150(4) 0.0310(3) 0.0775(15) Uani 1 1 d . U . . .
H73 H 0.392061 0.151822 0.067512 0.093 Uiso 1 1 calc R . . . .
C74 C 0.2472(4) 0.4008(4) 0.0951(3) 0.0565(12) Uani 1 1 d . U . . .
H74 H 0.284526 0.384746 0.066051 0.068 Uiso 1 1 calc R . . . .
C75 C 0.1254(5) 0.4141(5) 0.1401(3) 0.0724(15) Uani 1 1 d . U . . .
H75 H 0.065286 0.409993 0.148710 0.087 Uiso 1 1 calc R . . . .
C76 C 0.2003(4) 0.4513(4) 0.1763(3) 0.0637(14) Uani 1 1 d . U . . .
H76 H 0.199739 0.478864 0.215018 0.076 Uiso 1 1 calc R . . . .
C77 C 0.0982(5) 0.3331(5) 0.0342(3) 0.0873(16) Uani 1 1 d . U . . .
H77A H 0.136651 0.318168 0.003444 0.105 Uiso 1 1 calc R . . . .
H77B H 0.052073 0.371500 0.021947 0.105 Uiso 1 1 calc R . . . .
C78 C 0.0521(5) 0.2467(5) 0.0447(3) 0.0832(16) Uani 1 1 d . U . . .
C79 C 0.0979(6) 0.1744(6) 0.0498(4) 0.1071(19) Uani 1 1 d . U . . .
H79 H 0.160754 0.177375 0.047743 0.128 Uiso 1 1 calc R . . . .
C80 C 0.0549(7) 0.0958(7) 0.0581(4) 0.121(2) Uani 1 1 d . U . . .
H80 H 0.087579 0.044490 0.058759 0.145 Uiso 1 1 calc R . . . .
C81 C -0.0371(7) 0.0919(7) 0.0654(4) 0.117(2) Uani 1 1 d . U . . .
H81 H -0.065279 0.041723 0.076244 0.140 Uiso 1 1 calc R . . . .
C82 C -0.0851(7) 0.1640(6) 0.0561(4) 0.113(2) Uani 1 1 d . U . . .
H82 H -0.148426 0.160333 0.056141 0.136 Uiso 1 1 calc R . . . .
C83 C -0.0403(5) 0.2423(6) 0.0467(4) 0.0971(18) Uani 1 1 d . U . . .
H83 H -0.073207 0.292082 0.041696 0.116 Uiso 1 1 calc R . . . .
C84 C 0.3156(4) 0.6393(4) 0.2829(3) 0.0606(13) Uani 1 1 d . U . . .
H84 H 0.314280 0.683689 0.260518 0.073 Uiso 1 1 calc R . . . .
C85 C 0.3435(4) 0.5187(5) 0.3150(3) 0.0655(15) Uani 1 1 d . U . . .
H85 H 0.365415 0.462867 0.318917 0.079 Uiso 1 1 calc R . . . .
C86 C 0.2929(5) 0.5685(5) 0.3515(3) 0.0738(16) Uani 1 1 d . U . . .
H86 H 0.273692 0.553337 0.384713 0.089 Uiso 1 1 calc R . . . .
C87 C 0.2232(5) 0.7205(5) 0.3557(3) 0.0778(15) Uani 1 1 d . U . . .
H87A H 0.161286 0.696617 0.358147 0.093 Uiso 1 1 calc R . . . .
H87B H 0.219042 0.763476 0.330067 0.093 Uiso 1 1 calc R . . . .
C88 C 0.2652(5) 0.7700(5) 0.4145(3) 0.0736(15) Uani 1 1 d . U . . .
C89 C 0.2105(6) 0.8144(5) 0.4525(3) 0.0876(17) Uani 1 1 d . U . . .
H89 H 0.147336 0.811481 0.442346 0.105 Uiso 1 1 calc R . . . .
C90 C 0.2512(6) 0.8652(6) 0.5079(4) 0.0973(18) Uani 1 1 d . U . . .
H90 H 0.214276 0.895403 0.533660 0.117 Uiso 1 1 calc R . . . .
C91 C 0.3413(6) 0.8697(5) 0.5228(4) 0.0976(19) Uani 1 1 d . U . . .
H91 H 0.366365 0.902613 0.559217 0.117 Uiso 1 1 calc R . . . .
C92 C 0.3978(6) 0.8271(5) 0.4861(4) 0.0963(19) Uani 1 1 d . U . . .
H92 H 0.460949 0.832053 0.496807 0.116 Uiso 1 1 calc R . . . .
C93 C 0.3593(5) 0.7757(5) 0.4319(3) 0.0847(16) Uani 1 1 d . U . . .
H93 H 0.397265 0.744905 0.407072 0.102 Uiso 1 1 calc R . . . .
C94 C 0.7104(5) 0.6740(5) 0.4070(2) 0.0736(16) Uani 1 1 d . U . . .
H94 H 0.771917 0.688768 0.404520 0.088 Uiso 1 1 calc R . . . .
C95 C 0.5672(5) 0.6340(4) 0.3846(3) 0.0652(14) Uani 1 1 d . U . . .
H95 H 0.510358 0.614385 0.363013 0.078 Uiso 1 1 calc R . . . .
C96 C 0.5820(5) 0.6541(5) 0.4423(3) 0.0855(17) Uani 1 1 d . U . . .
H96 H 0.538767 0.652509 0.467953 0.103 Uiso 1 1 calc R . . . .
C97 C 0.7253(6) 0.7050(6) 0.5145(3) 0.1001(18) Uani 1 1 d . U . . .
H97A H 0.720996 0.653511 0.533561 0.120 Uiso 1 1 calc R . . . .
H97B H 0.789713 0.718640 0.511433 0.120 Uiso 1 1 calc R . . . .
N1 N 0.4079(3) 0.6317(3) 0.15277(18) 0.0422(10) Uani 1 1 d . . . . .
N2 N 0.6373(3) 0.7159(3) 0.22147(17) 0.0389(10) Uani 1 1 d . . . . .
N3 N 0.4378(3) 0.3521(3) 0.22150(18) 0.0436(10) Uani 1 1 d . . . . .
N4 N 0.6706(3) 0.4365(3) 0.28986(18) 0.0445(10) Uani 1 1 d . U . . .
N5 N 0.7964(3) 0.5664(3) 0.20353(17) 0.0406(10) Uani 1 1 d . . . . .
N6 N 0.9665(3) 0.6872(3) 0.3197(2) 0.0519(12) Uani 1 1 d . . . . .
N7 N 0.4717(3) 0.4048(3) 0.10304(18) 0.0438(10) Uani 1 1 d . . . . .
N8 N 0.5164(3) 0.2879(3) 0.04401(19) 0.0513(12) Uani 1 1 d . . . . .
N9 N 0.2774(3) 0.4437(3) 0.1492(2) 0.0495(11) Uani 1 1 d . U . . .
N10 N 0.1555(3) 0.3838(4) 0.0882(2) 0.0639(14) Uani 1 1 d . . . . .
N11 N 0.3578(3) 0.5636(3) 0.27070(18) 0.0481(11) Uani 1 1 d . . . . .
N12 N 0.2749(3) 0.6452(4) 0.3310(2) 0.0630(14) Uani 1 1 d . . . . .
N13 N 0.6475(3) 0.6463(3) 0.36134(19) 0.0515(11) Uani 1 1 d . U . . .
N14 N 0.6756(4) 0.6780(4) 0.4560(2) 0.0784(17) Uani 1 1 d . U . . .
O1 O 0.5692(2) 0.5770(2) 0.18556(13) 0.0357(7) Uani 1 1 d . . . . .
O2 O 0.5452(2) 0.5009(2) 0.26521(14) 0.0391(8) Uani 1 1 d . . . . .
O3 O 0.8122(2) 0.6474(3) 0.31339(14) 0.0502(9) Uani 1 1 d . . . . .
Yb1 Yb 0.43430(2) 0.49700(2) 0.19048(2) 0.03556(8) Uani 1 1 d . . . . .
Yb2 Yb 0.68439(2) 0.58856(2) 0.26473(2) 0.03651(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C98 C99 1.3900 . ?
C98 C103 1.3900 . ?
C98 C97 1.424(8) . ?
C99 H99 0.9300 . ?
C99 C100 1.3900 . ?
C100 H100 0.9300 . ?
C100 C101 1.3900 . ?
C101 H101 0.9300 . ?
C101 C102 1.3900 . ?
C102 H102 0.9300 . ?
C102 C103 1.3900 . ?
C103 H103 0.9300 . ?
C1 C2 1.349(7) . ?
C1 C9 1.489(7) . ?
C1 N1 1.387(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.427(7) . ?
C3 C4 1.387(7) . ?
C3 C8 1.416(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(8) . ?
C8 N1 1.401(6) . ?
C9 N2 1.290(6) . ?
C9 O1 1.323(5) . ?
C9 Yb1 3.129(5) . ?
C9 Yb2 2.798(5) . ?
C10 C11 1.405(8) . ?
C10 C15 1.397(8) . ?
C10 N2 1.434(6) . ?
C11 C12 1.400(8) . ?
C11 C16 1.524(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(8) . ?
C15 C19 1.495(8) . ?
C16 H16 0.9800 . ?
C16 C17 1.498(9) . ?
C16 C18 1.519(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.559(9) . ?
C19 C21 1.541(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.380(7) . ?
C22 C30 1.459(7) . ?
C22 N3 1.397(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.404(8) . ?
C24 C25 1.411(8) . ?
C24 C29 1.427(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(8) . ?
C29 N3 1.388(6) . ?
C30 N4 1.292(7) . ?
C30 O2 1.325(6) . ?
C30 Yb1 3.128(5) . ?
C30 Yb2 2.817(5) . ?
C31 C32 1.371(9) . ?
C31 C36 1.437(8) . ?
C31 N4 1.434(7) . ?
C32 C33 1.397(8) . ?
C32 C37 1.532(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.362(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.405(8) . ?
C36 C40 1.525(9) . ?
C37 H37 0.9800 . ?
C37 C38 1.487(9) . ?
C37 C39 1.525(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.504(9) . ?
C40 C42 1.513(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.376(7) . ?
C43 C51 1.489(7) . ?
C43 N5 1.393(6) . ?
C43 Yb2 3.138(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.402(7) . ?
C45 C46 1.429(7) . ?
C45 C50 1.414(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.369(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.398(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.398(7) . ?
C50 N5 1.365(6) . ?
C51 N6 1.264(7) . ?
C51 O3 1.323(6) . ?
C51 Yb2 3.086(6) . ?
C52 C53 1.411(9) . ?
C52 C57 1.410(9) . ?
C52 N6 1.405(8) . ?
C53 C54 1.402(9) . ?
C53 C58 1.486(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.356(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.356(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.421(9) . ?
C57 C61 1.501(10) . ?
C58 H58 0.9800 . ?
C58 C59 1.515(10) . ?
C58 C60 1.498(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9800 . ?
C61 C62 1.517(10) . ?
C61 C63 1.520(11) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9300 . ?
C64 N7 1.307(6) . ?
C64 N8 1.315(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.365(8) . ?
C65 N7 1.380(7) . ?
C66 H66 0.9300 . ?
C66 N8 1.372(7) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.504(8) . ?
C67 N8 1.456(6) . ?
C68 C69 1.386(8) . ?
C68 C73 1.379(9) . ?
C69 H69 0.9300 . ?
C69 C70 1.365(9) . ?
C70 H70 0.9300 . ?
C70 C71 1.356(10) . ?
C71 H71 0.9300 . ?
C71 C72 1.367(10) . ?
C72 H72 0.9300 . ?
C72 C73 1.382(9) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C74 N9 1.331(7) . ?
C74 N10 1.345(7) . ?
C75 H75 0.9300 . ?
C75 C76 1.340(8) . ?
C75 N10 1.355(8) . ?
C76 H76 0.9300 . ?
C76 N9 1.363(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.501(9) . ?
C77 N10 1.494(8) . ?
C78 C79 1.325(10) . ?
C78 C83 1.364(10) . ?
C79 H79 0.9300 . ?
C79 C80 1.361(11) . ?
C80 H80 0.9300 . ?
C80 C81 1.381(12) . ?
C81 H81 0.9300 . ?
C81 C82 1.362(12) . ?
C82 H82 0.9300 . ?
C82 C83 1.380(11) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C84 N11 1.318(7) . ?
C84 N12 1.334(7) . ?
C85 H85 0.9300 . ?
C85 C86 1.343(8) . ?
C85 N11 1.384(7) . ?
C86 H86 0.9300 . ?
C86 N12 1.360(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.492(9) . ?
C87 N12 1.457(7) . ?
C88 C89 1.372(9) . ?
C88 C93 1.392(10) . ?
C89 H89 0.9300 . ?
C89 C90 1.427(10) . ?
C90 H90 0.9300 . ?
C90 C91 1.327(11) . ?
C91 H91 0.9300 . ?
C91 C92 1.361(10) . ?
C92 H92 0.9300 . ?
C92 C93 1.401(10) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C94 N13 1.325(7) . ?
C94 N14 1.312(8) . ?
C95 H95 0.9300 . ?
C95 C96 1.333(8) . ?
C95 N13 1.375(7) . ?
C96 H96 0.9300 . ?
C96 N14 1.388(9) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 N14 1.465(8) . ?
N1 Yb1 2.396(4) . ?
N2 Yb2 2.435(4) . ?
N3 Yb1 2.424(4) . ?
N4 Yb2 2.466(4) . ?
N5 Yb2 2.307(4) . ?
N7 Yb1 2.389(4) . ?
N9 Yb1 2.429(4) . ?
N11 Yb1 2.392(4) . ?
N13 Yb2 2.415(4) . ?
O1 Yb1 2.283(3) . ?
O1 Yb2 2.360(3) . ?
O2 Yb1 2.263(3) . ?
O2 Yb2 2.368(3) . ?
O3 Yb2 2.139(3) . ?
Yb1 Yb2 3.9426(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C99 C98 C103 120.0 . . ?
C99 C98 C97 123.7(6) . . ?
C103 C98 C97 116.3(6) . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C98 C103 H103 120.0 . . ?
C102 C103 C98 120.0 . . ?
C102 C103 H103 120.0 . . ?
C2 C1 C9 131.3(5) . . ?
C2 C1 N1 114.1(5) . . ?
N1 C1 C9 114.5(4) . . ?
C1 C2 H2 126.9 . . ?
C1 C2 C3 106.1(5) . . ?
C3 C2 H2 126.9 . . ?
C4 C3 C2 134.1(5) . . ?
C4 C3 C8 120.1(5) . . ?
C8 C3 C2 105.8(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(6) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 120.4(5) . . ?
C7 C8 N1 129.1(5) . . ?
N1 C8 C3 110.5(5) . . ?
C1 C9 Yb1 80.6(3) . . ?
C1 C9 Yb2 160.4(3) . . ?
N2 C9 C1 130.0(5) . . ?
N2 C9 O1 116.1(5) . . ?
N2 C9 Yb1 139.6(4) . . ?
N2 C9 Yb2 60.4(3) . . ?
O1 C9 C1 113.7(4) . . ?
O1 C9 Yb1 40.1(2) . . ?
O1 C9 Yb2 57.2(2) . . ?
Yb2 C9 Yb1 83.20(13) . . ?
C11 C10 N2 117.3(5) . . ?
C15 C10 C11 122.3(5) . . ?
C15 C10 N2 120.2(5) . . ?
C10 C11 C16 120.6(5) . . ?
C12 C11 C10 117.0(6) . . ?
C12 C11 C16 122.3(6) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(6) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(6) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 117.7(6) . . ?
C10 C15 C19 123.3(5) . . ?
C14 C15 C19 119.1(6) . . ?
C11 C16 H16 106.8 . . ?
C17 C16 C11 113.2(5) . . ?
C17 C16 H16 106.8 . . ?
C17 C16 C18 111.6(6) . . ?
C18 C16 C11 111.2(5) . . ?
C18 C16 H16 106.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 107.4 . . ?
C15 C19 C20 112.0(5) . . ?
C15 C19 C21 112.2(6) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C21 C19 C20 110.2(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C30 131.7(5) . . ?
C23 C22 N3 112.6(5) . . ?
N3 C22 C30 115.7(5) . . ?
C22 C23 H23 126.7 . . ?
C22 C23 C24 106.7(5) . . ?
C24 C23 H23 126.7 . . ?
C23 C24 C25 134.4(6) . . ?
C23 C24 C29 105.9(5) . . ?
C25 C24 C29 119.7(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(6) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(6) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.1(6) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 121.1 . . ?
C27 C28 C29 117.9(6) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 C24 120.2(5) . . ?
N3 C29 C24 111.0(5) . . ?
N3 C29 C28 128.7(5) . . ?
C22 C30 Yb1 80.1(3) . . ?
C22 C30 Yb2 157.2(4) . . ?
N4 C30 C22 130.6(5) . . ?
N4 C30 O2 114.8(5) . . ?
N4 C30 Yb1 142.5(4) . . ?
N4 C30 Yb2 61.0(3) . . ?
O2 C30 C22 114.5(5) . . ?
O2 C30 Yb1 39.3(2) . . ?
O2 C30 Yb2 56.8(2) . . ?
Yb2 C30 Yb1 82.91(13) . . ?
C32 C31 C36 121.8(6) . . ?
C32 C31 N4 122.2(5) . . ?
N4 C31 C36 115.9(6) . . ?
C31 C32 C33 118.7(6) . . ?
C31 C32 C37 122.3(5) . . ?
C33 C32 C37 119.0(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(7) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(7) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C40 122.5(6) . . ?
C35 C36 C31 116.0(7) . . ?
C35 C36 C40 121.5(6) . . ?
C32 C37 H37 107.2 . . ?
C38 C37 C32 112.7(6) . . ?
C38 C37 H37 107.2 . . ?
C38 C37 C39 109.8(6) . . ?
C39 C37 C32 112.4(6) . . ?
C39 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 107.4 . . ?
C41 C40 C36 113.5(6) . . ?
C41 C40 H40 107.4 . . ?
C41 C40 C42 109.6(6) . . ?
C42 C40 C36 111.4(6) . . ?
C42 C40 H40 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C51 131.5(5) . . ?
C44 C43 N5 112.0(5) . . ?
C44 C43 Yb2 153.8(4) . . ?
C51 C43 Yb2 74.2(3) . . ?
N5 C43 C51 116.5(5) . . ?
N5 C43 Yb2 42.3(2) . . ?
C43 C44 H44 127.1 . . ?
C43 C44 C45 105.8(5) . . ?
C45 C44 H44 127.1 . . ?
C44 C45 C46 133.7(6) . . ?
C44 C45 C50 107.0(5) . . ?
C50 C45 C46 119.4(5) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 C45 118.0(6) . . ?
C47 C46 H46 121.0 . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.1(6) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.9(6) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.8(6) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 C45 120.8(5) . . ?
N5 C50 C45 110.2(5) . . ?
N5 C50 C49 128.9(5) . . ?
C43 C51 Yb2 78.1(3) . . ?
N6 C51 C43 122.3(5) . . ?
N6 C51 O3 124.7(5) . . ?
N6 C51 Yb2 159.6(4) . . ?
O3 C51 C43 112.9(5) . . ?
O3 C51 Yb2 34.9(2) . . ?
C57 C52 C53 122.0(6) . . ?
N6 C52 C53 118.3(6) . . ?
N6 C52 C57 119.5(6) . . ?
C52 C53 C58 121.0(6) . . ?
C54 C53 C52 117.3(7) . . ?
C54 C53 C58 121.7(7) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.8(8) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(8) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 118.9 . . ?
C55 C56 C57 122.2(8) . . ?
C57 C56 H56 118.9 . . ?
C52 C57 C56 116.1(7) . . ?
C52 C57 C61 121.8(6) . . ?
C56 C57 C61 122.1(7) . . ?
C53 C58 H58 107.7 . . ?
C53 C58 C59 111.9(7) . . ?
C53 C58 C60 112.7(6) . . ?
C59 C58 H58 107.7 . . ?
C60 C58 H58 107.7 . . ?
C60 C58 C59 108.8(6) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61 107.6 . . ?
C57 C61 C62 113.3(7) . . ?
C57 C61 C63 111.3(7) . . ?
C62 C61 H61 107.6 . . ?
C62 C61 C63 109.2(8) . . ?
C63 C61 H61 107.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 H64 123.2 . . ?
N7 C64 N8 113.6(5) . . ?
N8 C64 H64 123.2 . . ?
C66 C65 H65 125.4 . . ?
C66 C65 N7 109.3(5) . . ?
N7 C65 H65 125.4 . . ?
C65 C66 H66 127.1 . . ?
C65 C66 N8 105.7(5) . . ?
N8 C66 H66 127.1 . . ?
H67A C67 H67B 107.8 . . ?
C68 C67 H67A 109.0 . . ?
C68 C67 H67B 109.0 . . ?
N8 C67 H67A 109.0 . . ?
N8 C67 H67B 109.0 . . ?
N8 C67 C68 112.9(5) . . ?
C69 C68 C67 120.2(6) . . ?
C73 C68 C67 122.5(6) . . ?
C73 C68 C69 117.1(6) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 C68 122.3(7) . . ?
C70 C69 H69 118.8 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.3(7) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.4(7) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.1(8) . . ?
C73 C72 H72 120.0 . . ?
C68 C73 C72 120.6(7) . . ?
C68 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
N9 C74 H74 124.7 . . ?
N9 C74 N10 110.7(5) . . ?
N10 C74 H74 124.7 . . ?
C76 C75 H75 127.2 . . ?
C76 C75 N10 105.6(6) . . ?
N10 C75 H75 127.2 . . ?
C75 C76 H76 124.3 . . ?
C75 C76 N9 111.3(6) . . ?
N9 C76 H76 124.3 . . ?
H77A C77 H77B 108.1 . . ?
C78 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
N10 C77 H77A 109.6 . . ?
N10 C77 H77B 109.6 . . ?
N10 C77 C78 110.1(6) . . ?
C79 C78 C77 122.1(8) . . ?
C79 C78 C83 119.6(8) . . ?
C83 C78 C77 118.3(8) . . ?
C78 C79 H79 119.3 . . ?
C78 C79 C80 121.5(9) . . ?
C80 C79 H79 119.3 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.3(10) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 121.2 . . ?
C82 C81 C80 117.7(10) . . ?
C82 C81 H81 121.2 . . ?
C81 C82 H82 119.8 . . ?
C81 C82 C83 120.5(9) . . ?
C83 C82 H82 119.8 . . ?
C78 C83 C82 119.9(9) . . ?
C78 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
N11 C84 H84 123.6 . . ?
N11 C84 N12 112.7(6) . . ?
N12 C84 H84 123.6 . . ?
C86 C85 H85 125.4 . . ?
C86 C85 N11 109.2(6) . . ?
N11 C85 H85 125.4 . . ?
C85 C86 H86 126.3 . . ?
C85 C86 N12 107.5(6) . . ?
N12 C86 H86 126.3 . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
N12 C87 H87A 108.9 . . ?
N12 C87 H87B 108.9 . . ?
N12 C87 C88 113.2(6) . . ?
C89 C88 C87 119.5(7) . . ?
C89 C88 C93 118.2(7) . . ?
C93 C88 C87 122.2(6) . . ?
C88 C89 H89 120.2 . . ?
C88 C89 C90 119.5(8) . . ?
C90 C89 H89 120.2 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.7(8) . . ?
C91 C90 H90 119.7 . . ?
C90 C91 H91 119.3 . . ?
C90 C91 C92 121.5(8) . . ?
C92 C91 H91 119.3 . . ?
C91 C92 H92 120.5 . . ?
C91 C92 C93 118.9(8) . . ?
C93 C92 H92 120.5 . . ?
C88 C93 C92 121.2(7) . . ?
C88 C93 H93 119.4 . . ?
C92 C93 H93 119.4 . . ?
N13 C94 H94 123.9 . . ?
N14 C94 H94 123.9 . . ?
N14 C94 N13 112.2(6) . . ?
C96 C95 H95 124.7 . . ?
C96 C95 N13 110.6(6) . . ?
N13 C95 H95 124.7 . . ?
C95 C96 H96 127.3 . . ?
C95 C96 N14 105.5(6) . . ?
N14 C96 H96 127.3 . . ?
C98 C97 H97A 108.7 . . ?
C98 C97 H97B 108.7 . . ?
C98 C97 N14 114.3(7) . . ?
H97A C97 H97B 107.6 . . ?
N14 C97 H97A 108.7 . . ?
N14 C97 H97B 108.7 . . ?
C1 N1 C8 103.4(4) . . ?
C1 N1 Yb1 115.1(3) . . ?
C8 N1 Yb1 141.1(3) . . ?
C9 N2 C10 122.8(4) . . ?
C9 N2 Yb2 92.2(3) . . ?
C10 N2 Yb2 144.1(3) . . ?
C22 N3 Yb1 111.8(3) . . ?
C29 N3 C22 103.8(4) . . ?
C29 N3 Yb1 139.1(4) . . ?
C30 N4 C31 121.1(5) . . ?
C30 N4 Yb2 91.7(3) . . ?
C31 N4 Yb2 146.0(4) . . ?
C43 N5 Yb2 113.7(3) . . ?
C50 N5 C43 105.1(4) . . ?
C50 N5 Yb2 140.7(4) . . ?
C51 N6 C52 117.3(5) . . ?
C64 N7 C65 104.5(5) . . ?
C64 N7 Yb1 126.4(4) . . ?
C65 N7 Yb1 129.1(4) . . ?
C64 N8 C66 106.9(5) . . ?
C64 N8 C67 127.2(5) . . ?
C66 N8 C67 125.9(5) . . ?
C74 N9 C76 104.4(5) . . ?
C74 N9 Yb1 127.9(4) . . ?
C76 N9 Yb1 127.6(4) . . ?
C74 N10 C75 107.9(5) . . ?
C74 N10 C77 125.8(6) . . ?
C75 N10 C77 126.2(5) . . ?
C84 N11 C85 104.4(5) . . ?
C84 N11 Yb1 133.4(4) . . ?
C85 N11 Yb1 122.1(4) . . ?
C84 N12 C86 106.2(5) . . ?
C84 N12 C87 125.7(6) . . ?
C86 N12 C87 128.1(5) . . ?
C94 N13 C95 104.4(5) . . ?
C94 N13 Yb2 123.4(4) . . ?
C95 N13 Yb2 129.6(4) . . ?
C94 N14 C96 107.3(6) . . ?
C94 N14 C97 126.7(6) . . ?
C96 N14 C97 126.0(6) . . ?
C9 O1 Yb1 117.9(3) . . ?
C9 O1 Yb2 94.7(3) . . ?
Yb1 O1 Yb2 116.24(13) . . ?
C30 O2 Yb1 119.0(3) . . ?
C30 O2 Yb2 95.2(3) . . ?
Yb1 O2 Yb2 116.69(13) . . ?
C51 O3 Yb2 124.4(3) . . ?
C9 Yb1 Yb2 44.81(10) . . ?
C30 Yb1 C9 89.90(13) . . ?
C30 Yb1 Yb2 45.15(10) . . ?
N1 Yb1 C9 49.80(14) . . ?
N1 Yb1 C30 139.03(14) . . ?
N1 Yb1 N3 171.29(14) . . ?
N1 Yb1 N9 86.06(14) . . ?
N1 Yb1 Yb2 94.07(10) . . ?
N3 Yb1 C9 138.81(14) . . ?
N3 Yb1 C30 49.66(14) . . ?
N3 Yb1 N9 85.25(15) . . ?
N3 Yb1 Yb2 94.64(10) . . ?
N7 Yb1 C9 96.06(13) . . ?
N7 Yb1 C30 94.30(15) . . ?
N7 Yb1 N1 96.79(14) . . ?
N7 Yb1 N3 81.70(14) . . ?
N7 Yb1 N9 83.60(15) . . ?
N7 Yb1 N11 164.15(14) . . ?
N7 Yb1 Yb2 99.18(10) . . ?
N9 Yb1 C9 135.65(14) . . ?
N9 Yb1 C30 134.44(14) . . ?
N9 Yb1 Yb2 177.18(11) . . ?
N11 Yb1 C9 98.20(14) . . ?
N11 Yb1 C30 92.60(15) . . ?
N11 Yb1 N1 87.22(15) . . ?
N11 Yb1 N3 92.01(15) . . ?
N11 Yb1 N9 81.39(15) . . ?
N11 Yb1 Yb2 95.80(10) . . ?
O1 Yb1 C9 21.93(11) . . ?
O1 Yb1 C30 73.94(12) . . ?
O1 Yb1 N1 68.68(12) . . ?
O1 Yb1 N3 119.39(13) . . ?
O1 Yb1 N7 82.42(12) . . ?
O1 Yb1 N9 149.28(13) . . ?
O1 Yb1 N11 113.23(13) . . ?
O1 Yb1 Yb2 32.47(8) . . ?
O2 Yb1 C9 75.18(12) . . ?
O2 Yb1 C30 21.74(12) . . ?
O2 Yb1 N1 120.53(12) . . ?
O2 Yb1 N3 67.74(13) . . ?
O2 Yb1 N7 111.32(14) . . ?
O2 Yb1 N9 145.83(13) . . ?
O2 Yb1 N11 79.17(14) . . ?
O2 Yb1 O1 64.87(11) . . ?
O2 Yb1 Yb2 32.46(8) . . ?
C9 Yb2 C30 103.85(14) . . ?
C9 Yb2 C43 106.99(14) . . ?
C9 Yb2 C51 120.65(14) . . ?
C9 Yb2 Yb1 52.00(10) . . ?
C30 Yb2 C43 126.47(15) . . ?
C30 Yb2 C51 132.30(15) . . ?
C30 Yb2 Yb1 51.93(11) . . ?
C43 Yb2 Yb1 138.23(10) . . ?
C51 Yb2 C43 27.67(14) . . ?
C51 Yb2 Yb1 165.71(10) . . ?
N2 Yb2 C9 27.43(13) . . ?
N2 Yb2 C30 130.10(14) . . ?
N2 Yb2 C43 92.07(13) . . ?
N2 Yb2 C51 96.92(14) . . ?
N2 Yb2 N4 157.21(14) . . ?
N2 Yb2 Yb1 78.37(9) . . ?
N4 Yb2 C9 130.17(14) . . ?
N4 Yb2 C30 27.29(14) . . ?
N4 Yb2 C43 104.83(14) . . ?
N4 Yb2 C51 105.16(14) . . ?
N4 Yb2 Yb1 78.85(10) . . ?
N5 Yb2 C9 94.07(14) . . ?
N5 Yb2 C30 113.15(15) . . ?
N5 Yb2 C43 24.00(13) . . ?
N5 Yb2 C51 51.64(14) . . ?
N5 Yb2 N2 89.13(14) . . ?
N5 Yb2 N4 100.07(14) . . ?
N5 Yb2 N13 147.45(15) . . ?
N5 Yb2 O1 91.29(13) . . ?
N5 Yb2 O2 130.82(13) . . ?
N5 Yb2 Yb1 114.41(10) . . ?
N13 Yb2 C9 106.83(15) . . ?
N13 Yb2 C30 86.21(16) . . ?
N13 Yb2 C43 123.54(14) . . ?
N13 Yb2 C51 95.87(15) . . ?
N13 Yb2 N2 98.02(15) . . ?
N13 Yb2 N4 85.44(15) . . ?
N13 Yb2 Yb1 98.14(11) . . ?
O1 Yb2 C9 28.10(12) . . ?
O1 Yb2 C30 79.34(13) . . ?
O1 Yb2 C43 112.32(12) . . ?
O1 Yb2 C51 136.20(12) . . ?
O1 Yb2 N2 55.04(12) . . ?
O1 Yb2 N4 103.57(12) . . ?
O1 Yb2 N13 118.82(13) . . ?
O1 Yb2 O2 62.09(11) . . ?
O1 Yb2 Yb1 31.29(7) . . ?
O2 Yb2 C9 80.66(12) . . ?
O2 Yb2 C30 27.92(13) . . ?
O2 Yb2 C43 151.12(12) . . ?
O2 Yb2 C51 158.59(13) . . ?
O2 Yb2 N2 104.24(12) . . ?
O2 Yb2 N4 54.22(13) . . ?
O2 Yb2 N13 78.18(13) . . ?
O2 Yb2 Yb1 30.85(8) . . ?
O3 Yb2 C9 127.55(14) . . ?
O3 Yb2 C30 128.31(15) . . ?
O3 Yb2 C43 48.38(13) . . ?
O3 Yb2 C51 20.72(13) . . ?
O3 Yb2 N2 100.40(14) . . ?
O3 Yb2 N4 102.25(14) . . ?
O3 Yb2 N5 72.30(13) . . ?
O3 Yb2 N13 75.17(14) . . ?
O3 Yb2 O1 151.44(12) . . ?
O3 Yb2 O2 145.78(12) . . ?
O3 Yb2 Yb1 173.03(9) . . ?

_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_2a
_database_code_depnum_ccdc_archive 'CCDC 1574059'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H90 Gd2 N4 O6 Si2'
_chemical_formula_sum            'C62 H90 Gd2 N4 O6 Si2'
_chemical_formula_weight         1358.05
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   30.2539(18)
_cell_length_b                   14.9846(9)
_cell_length_c                   22.6708(13)
_cell_angle_alpha                90
_cell_angle_beta                 117.5380(10)
_cell_angle_gamma                90
_cell_volume                     9113.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38364
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5292
_reflns_number_total             10322
_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       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'SAINT v7.34A (Bruker, 200?)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         10322
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      0.803
_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)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0788
_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. Rigid bond restraints
 C24, C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C28 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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
Gd1 Gd 0.26080(2) 0.73078(2) 0.92206(2) 0.05008(7) Uani 1 1 d . . . . .
Si1 Si 0.13951(5) 0.80145(9) 0.76815(6) 0.0838(4) Uani 1 1 d . . . . .
O1 O 0.26294(10) 0.67167(18) 1.01801(11) 0.0554(7) Uani 1 1 d . . . . .
O2 O 0.35313(11) 0.7391(2) 0.99974(13) 0.0759(8) Uani 1 1 d . . . . .
O3 O 0.29684(11) 0.67062(18) 0.85456(13) 0.0714(8) Uani 1 1 d . . . . .
N1 N 0.22234(12) 0.61563(18) 1.08956(14) 0.0511(8) Uani 1 1 d . . . . .
N2 N 0.24898(13) 0.5561(2) 0.95218(15) 0.0600(9) Uani 1 1 d . . . . .
C1 C 0.22263(15) 0.5561(2) 1.04187(18) 0.0533(10) Uani 1 1 d . . . . .
C2 C 0.20153(16) 0.4757(3) 1.04343(19) 0.0675(12) Uani 1 1 d . . . . .
H2 H 0.197352 0.426879 1.016037 0.081 Uiso 1 1 calc R . . . .
C3 C 0.18737(16) 0.4812(3) 1.09454(19) 0.0621(11) Uani 1 1 d . . . . .
C4 C 0.16308(18) 0.4241(3) 1.1200(2) 0.0818(14) Uani 1 1 d . . . . .
H4 H 0.152427 0.367738 1.101720 0.098 Uiso 1 1 calc R . . . .
C5 C 0.15544(19) 0.4529(3) 1.1719(2) 0.0916(16) Uani 1 1 d . . . . .
H5 H 0.139521 0.415364 1.188803 0.110 Uiso 1 1 calc R . . . .
C6 C 0.17088(18) 0.5369(3) 1.2001(2) 0.0821(14) Uani 1 1 d . . . . .
H6 H 0.165794 0.554089 1.235888 0.099 Uiso 1 1 calc R . . . .
C7 C 0.19355(17) 0.5945(3) 1.1755(2) 0.0700(12) Uani 1 1 d . . . . .
H7 H 0.203829 0.650686 1.194342 0.084 Uiso 1 1 calc R . . . .
C8 C 0.20102(15) 0.5678(3) 1.12164(18) 0.0566(11) Uani 1 1 d . . . . .
C9 C 0.24477(15) 0.5902(3) 1.00170(19) 0.0562(11) Uani 1 1 d . . . . .
C10 C 0.2260(2) 0.4732(3) 0.9235(2) 0.0721(14) Uani 1 1 d . . . . .
C11 C 0.2530(3) 0.3943(3) 0.9323(3) 0.0862(16) Uani 1 1 d . . . . .
C12 C 0.2262(3) 0.3188(4) 0.9005(3) 0.122(2) Uani 1 1 d . . . . .
H12 H 0.243342 0.265197 0.906785 0.146 Uiso 1 1 calc R . . . .
C13 C 0.1764(4) 0.3191(5) 0.8608(4) 0.143(3) Uani 1 1 d . . . . .
H13 H 0.160248 0.266553 0.840205 0.171 Uiso 1 1 calc R . . . .
C14 C 0.1490(3) 0.3974(5) 0.8506(3) 0.127(2) Uani 1 1 d . . . . .
H14 H 0.114730 0.398991 0.823600 0.153 Uiso 1 1 calc R . . . .
C15 C 0.1762(2) 0.4740(3) 0.8833(2) 0.0888(16) Uani 1 1 d . . . . .
H15 H 0.159194 0.527670 0.877053 0.107 Uiso 1 1 calc R . . . .
C16 C 0.3090(3) 0.3894(3) 0.9745(3) 0.1068(19) Uani 1 1 d . . . . .
C17 C 0.3358(2) 0.4514(3) 0.9457(3) 0.123(2) Uani 1 1 d . . . . .
H17A H 0.327526 0.432945 0.901218 0.185 Uiso 1 1 calc GR . . . .
H17B H 0.371239 0.447439 0.973071 0.185 Uiso 1 1 calc GR . . . .
H17C H 0.325228 0.511934 0.945060 0.185 Uiso 1 1 calc GR . . . .
C18 C 0.3253(2) 0.4157(3) 1.0471(3) 0.1138(19) Uani 1 1 d . . . . .
H18A H 0.316421 0.476704 1.048937 0.171 Uiso 1 1 calc GR . . . .
H18B H 0.360793 0.408870 1.072507 0.171 Uiso 1 1 calc GR . . . .
H18C H 0.309015 0.377826 1.065191 0.171 Uiso 1 1 calc GR . . . .
C19 C 0.3317(3) 0.2947(3) 0.9774(3) 0.163(3) Uani 1 1 d . . . . .
H19A H 0.317468 0.252898 0.995945 0.244 Uiso 1 1 calc GR . . . .
H19B H 0.367158 0.296891 1.004716 0.244 Uiso 1 1 calc GR . . . .
H19C H 0.324366 0.276105 0.933270 0.244 Uiso 1 1 calc GR . . . .
C20 C 0.17570(16) 0.7186(2) 0.83458(19) 0.0684(12) Uani 1 1 d . . . . .
H20A H 0.174675 0.663796 0.811231 0.082 Uiso 1 1 calc R . . . .
H20B H 0.155784 0.707667 0.857271 0.082 Uiso 1 1 calc R . . . .
C21 C 0.14260(19) 0.9158(3) 0.8042(2) 0.0986(16) Uani 1 1 d . . . . .
H21A H 0.176766 0.934430 0.828073 0.148 Uiso 1 1 calc GR . . . .
H21B H 0.128182 0.914023 0.834078 0.148 Uiso 1 1 calc GR . . . .
H21C H 0.124439 0.957308 0.768972 0.148 Uiso 1 1 calc GR . . . .
C22 C 0.1664(2) 0.8132(3) 0.7097(2) 0.1124(18) Uani 1 1 d . . . . .
H22A H 0.199330 0.837691 0.732798 0.169 Uiso 1 1 calc GR . . . .
H22B H 0.145738 0.852224 0.673888 0.169 Uiso 1 1 calc GR . . . .
H22C H 0.167878 0.755643 0.692047 0.169 Uiso 1 1 calc GR . . . .
C23 C 0.0714(2) 0.7736(4) 0.7170(3) 0.158(3) Uani 1 1 d . . . . .
H23A H 0.054493 0.822867 0.688338 0.236 Uiso 1 1 calc GR . . . .
H23B H 0.056880 0.762121 0.746039 0.236 Uiso 1 1 calc GR . . . .
H23C H 0.068017 0.721510 0.690561 0.236 Uiso 1 1 calc GR . . . .
C24 C 0.3870(2) 0.8137(4) 1.0151(3) 0.1187(19) Uani 1 1 d . U . . .
H24A H 0.376466 0.862454 1.033857 0.142 Uiso 1 1 calc R . . . .
H24B H 0.387837 0.834788 0.975182 0.142 Uiso 1 1 calc R . . . .
C25 C 0.4359(3) 0.7814(5) 1.0631(4) 0.177(3) Uani 1 1 d . U . . .
H25A H 0.457463 0.776166 1.042230 0.213 Uiso 1 1 calc R . . . .
H25B H 0.451017 0.822750 1.100004 0.213 Uiso 1 1 calc R . . . .
C26 C 0.4294(2) 0.6960(5) 1.0863(4) 0.164(3) Uani 1 1 d . U . . .
H26A H 0.435530 0.700200 1.132106 0.197 Uiso 1 1 calc R . . . .
H26B H 0.452576 0.653224 1.083860 0.197 Uiso 1 1 calc R . . . .
C27 C 0.3791(2) 0.6685(4) 1.0444(3) 0.1104(18) Uani 1 1 d . . . . .
H27A H 0.378871 0.615621 1.019563 0.132 Uiso 1 1 calc R . . . .
H27B H 0.362840 0.654027 1.071372 0.132 Uiso 1 1 calc R . . . .
C28 C 0.2659(2) 0.6183(4) 0.7963(2) 0.1139(19) Uani 1 1 d . U . . .
H28A H 0.235044 0.649600 0.768824 0.137 Uiso 1 1 calc R . . . .
H28B H 0.257815 0.561281 0.809231 0.137 Uiso 1 1 calc R . . . .
C29 C 0.2942(3) 0.6050(5) 0.7601(3) 0.159(2) Uani 1 1 d . U . . .
H29A H 0.297785 0.541635 0.754575 0.191 Uiso 1 1 calc R . . . .
H29B H 0.276668 0.631648 0.716226 0.191 Uiso 1 1 calc R . . . .
C30 C 0.3408(3) 0.6437(5) 0.7945(3) 0.157(2) Uani 1 1 d . U . . .
H30A H 0.343506 0.695324 0.770584 0.188 Uiso 1 1 calc R . . . .
H30B H 0.366570 0.601352 0.799664 0.188 Uiso 1 1 calc R . . . .
C31 C 0.34668(19) 0.6712(3) 0.8614(2) 0.0951(16) Uani 1 1 d . . . . .
H31A H 0.367846 0.629479 0.895500 0.114 Uiso 1 1 calc R . . . .
H31B H 0.361199 0.730360 0.873100 0.114 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.9219(4) 7_567 ?
Gd1 O1 2.324(2) 7_567 ?
Gd1 O1 2.321(2) . ?
Gd1 O2 2.524(3) . ?
Gd1 O3 2.426(2) . ?
Gd1 N1 2.398(3) 7_567 ?
Gd1 N2 2.770(3) . ?
Gd1 C9 2.957(4) . ?
Gd1 C20 2.424(4) . ?
Si1 C20 1.866(4) . ?
Si1 C21 1.883(5) . ?
Si1 C22 1.856(5) . ?
Si1 C23 1.887(6) . ?
O1 C9 1.320(4) . ?
O2 C24 1.446(5) . ?
O2 C27 1.423(5) . ?
O3 C28 1.447(5) . ?
O3 C31 1.443(5) . ?
N1 C1 1.405(4) . ?
N1 C8 1.376(4) . ?
N2 C9 1.292(4) . ?
N2 C10 1.424(5) . ?
C1 C2 1.371(5) . ?
C1 C9 1.451(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.411(5) . ?
C3 C4 1.414(5) . ?
C3 C8 1.412(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(5) . ?
C10 C11 1.398(6) . ?
C10 C15 1.353(6) . ?
C11 C12 1.384(7) . ?
C11 C16 1.514(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.352(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.408(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.561(7) . ?
C16 C18 1.535(6) . ?
C16 C19 1.565(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.455(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.430(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.433(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.449(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.384(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.500(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 Gd1 32.43(6) . 7_567 ?
O1 Gd1 Gd1 32.39(6) 7_567 7_567 ?
O1 Gd1 O1 64.82(11) . 7_567 ?
O1 Gd1 O2 95.89(9) 7_567 . ?
O1 Gd1 O2 79.78(9) . . ?
O1 Gd1 O3 162.36(9) 7_567 . ?
O1 Gd1 O3 128.55(9) . . ?
O1 Gd1 N1 66.39(9) 7_567 7_567 ?
O1 Gd1 N1 123.64(9) . 7_567 ?
O1 Gd1 N2 50.16(9) . . ?
O1 Gd1 N2 109.90(9) 7_567 . ?
O1 Gd1 C9 84.78(11) 7_567 . ?
O1 Gd1 C9 25.51(9) . . ?
O1 Gd1 C20 107.28(11) . . ?
O1 Gd1 C20 91.56(11) 7_567 . ?
O2 Gd1 Gd1 87.47(6) . 7_567 ?
O2 Gd1 N2 95.84(10) . . ?
O2 Gd1 C9 92.87(10) . . ?
O3 Gd1 Gd1 159.00(7) . 7_567 ?
O3 Gd1 O2 77.47(10) . . ?
O3 Gd1 N2 87.20(9) . . ?
O3 Gd1 C9 111.64(10) . . ?
N1 Gd1 Gd1 95.20(7) 7_567 7_567 ?
N1 Gd1 O2 78.84(10) 7_567 . ?
N1 Gd1 O3 96.13(9) 7_567 . ?
N1 Gd1 N2 172.91(10) 7_567 . ?
N1 Gd1 C9 148.67(10) 7_567 . ?
N1 Gd1 C20 100.47(11) 7_567 . ?
N2 Gd1 Gd1 79.77(6) . 7_567 ?
N2 Gd1 C9 25.82(9) . . ?
C9 Gd1 Gd1 53.97(8) . 7_567 ?
C20 Gd1 Gd1 101.06(9) . 7_567 ?
C20 Gd1 O2 171.46(11) . . ?
C20 Gd1 O3 94.19(11) . . ?
C20 Gd1 N2 85.48(11) . . ?
C20 Gd1 C9 91.95(12) . . ?
C20 Si1 C21 111.22(19) . . ?
C20 Si1 C23 114.5(2) . . ?
C21 Si1 C23 106.8(3) . . ?
C22 Si1 C20 110.6(2) . . ?
C22 Si1 C21 105.9(2) . . ?
C22 Si1 C23 107.2(3) . . ?
Gd1 O1 Gd1 115.18(11) . 7_567 ?
C9 O1 Gd1 123.0(2) . 7_567 ?
C9 O1 Gd1 105.2(2) . . ?
C24 O2 Gd1 129.6(3) . . ?
C27 O2 Gd1 121.9(3) . . ?
C27 O2 C24 107.9(4) . . ?
C28 O3 Gd1 119.2(3) . . ?
C31 O3 Gd1 133.0(2) . . ?
C31 O3 C28 107.8(3) . . ?
C1 N1 Gd1 116.6(2) . 7_567 ?
C8 N1 Gd1 137.2(2) . 7_567 ?
C8 N1 C1 104.3(3) . . ?
C9 N2 Gd1 85.2(2) . . ?
C9 N2 C10 121.2(3) . . ?
C10 N2 Gd1 143.4(3) . . ?
N1 C1 C9 115.4(3) . . ?
C2 C1 N1 111.7(3) . . ?
C2 C1 C9 133.0(4) . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 106.9(3) . . ?
C3 C2 H2 126.5 . . ?
C2 C3 C4 135.4(4) . . ?
C2 C3 C8 105.8(3) . . ?
C8 C3 C4 118.8(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(4) . . ?
C8 C7 H7 120.4 . . ?
N1 C8 C3 111.3(3) . . ?
N1 C8 C7 128.0(4) . . ?
C7 C8 C3 120.7(4) . . ?
O1 C9 Gd1 49.24(16) . . ?
O1 C9 C1 113.8(3) . . ?
N2 C9 Gd1 69.0(2) . . ?
N2 C9 O1 114.4(3) . . ?
N2 C9 C1 131.7(4) . . ?
C1 C9 Gd1 152.7(3) . . ?
C11 C10 N2 122.9(5) . . ?
C15 C10 N2 117.1(5) . . ?
C15 C10 C11 119.9(5) . . ?
C10 C11 C16 122.6(5) . . ?
C12 C11 C10 117.1(6) . . ?
C12 C11 C16 120.3(6) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.2(8) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(8) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 121.9 . . ?
C13 C14 C15 116.2(7) . . ?
C15 C14 H14 121.9 . . ?
C10 C15 C14 123.0(6) . . ?
C10 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C11 C16 C17 110.7(5) . . ?
C11 C16 C18 112.1(4) . . ?
C11 C16 C19 114.3(5) . . ?
C17 C16 C19 104.7(5) . . ?
C18 C16 C17 108.9(5) . . ?
C18 C16 C19 105.6(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Gd1 C20 H20A 105.3 . . ?
Gd1 C20 H20B 105.3 . . ?
Si1 C20 Gd1 127.97(19) . . ?
Si1 C20 H20A 105.3 . . ?
Si1 C20 H20B 105.3 . . ?
H20A C20 H20B 106.0 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 110.4 . . ?
O2 C24 H24B 110.4 . . ?
O2 C24 C25 106.5(5) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 C24 107.9(6) . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
C25 C26 C27 107.4(6) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
O2 C27 C26 109.0(5) . . ?
O2 C27 H27A 109.9 . . ?
O2 C27 H27B 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O3 C28 H28A 110.4 . . ?
O3 C28 H28B 110.4 . . ?
O3 C28 C29 106.8(5) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 C28 109.7(5) . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
C29 C30 C31 107.5(5) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
O3 C31 C30 105.1(4) . . ?
O3 C31 H31A 110.7 . . ?
O3 C31 H31B 110.7 . . ?
C30 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?

_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_1ee
_database_code_depnum_ccdc_archive 'CCDC 1574057'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C79 H90 N14 O3 Yb2'
_chemical_formula_sum            'C79 H90 N14 O3 Yb2'
_chemical_formula_weight         1629.72
_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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5555(10)
_cell_length_b                   30.698(2)
_cell_length_c                   20.3236(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.8790(10)
_cell_angle_gamma                90
_cell_volume                     9069.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92129
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_min         1.203
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13928
_reflns_number_total             16660
_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'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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         1.385
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         16660
_refine_ls_number_restraints     1759
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+20.5669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1019
_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. Rigid bond restraints
 C54, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C57) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C37(H37), C40(H40), C58(H58), C61(H61)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35),
  C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C54(H54), C55(H55),
 C56(H56), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C72(H72),
  C73(H73), C74(H74), C76(H76), C77(H77), C78(H78)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C67(H67A,H67B,H67C), C71(H71A,H71B,H71C), C75(H75A,H75B,
 H75C), C79(H79A,H79B,H79C)
;
_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
C1 C 0.5174(3) 0.58951(16) 0.8336(2) 0.0488(10) Uani 1 1 d . U . . .
C2 C 0.6098(3) 0.59585(19) 0.8275(3) 0.0582(11) Uani 1 1 d . U . . .
H2 H 0.644922 0.619218 0.843527 0.070 Uiso 1 1 calc R . . . .
C3 C 0.6406(4) 0.55989(19) 0.7922(3) 0.0593(11) Uani 1 1 d . U . . .
C4 C 0.7272(4) 0.5482(2) 0.7687(3) 0.0743(14) Uani 1 1 d . U . . .
H4 H 0.778890 0.565282 0.778559 0.089 Uiso 1 1 calc R . . . .
C5 C 0.7333(5) 0.5117(2) 0.7316(3) 0.0791(14) Uani 1 1 d . U . . .
H5 H 0.790003 0.503612 0.716194 0.095 Uiso 1 1 calc R . . . .
C6 C 0.6569(5) 0.4862(2) 0.7162(3) 0.0787(15) Uani 1 1 d . U . . .
H6 H 0.663203 0.461668 0.689850 0.094 Uiso 1 1 calc R . . . .
C7 C 0.5710(4) 0.4962(2) 0.7390(3) 0.0692(12) Uani 1 1 d . U . . .
H7 H 0.520287 0.478554 0.728827 0.083 Uiso 1 1 calc R . . . .
C8 C 0.5630(4) 0.53349(18) 0.7778(3) 0.0577(11) Uani 1 1 d . U . . .
C9 C 0.4458(3) 0.61732(16) 0.8594(2) 0.0448(9) Uani 1 1 d . U . . .
C10 C 0.5221(3) 0.68657(17) 0.8592(3) 0.0532(10) Uani 1 1 d . U . . .
C11 C 0.5676(4) 0.70079(18) 0.9177(3) 0.0583(11) Uani 1 1 d . U . . .
C12 C 0.6450(4) 0.7271(2) 0.9125(3) 0.0735(14) Uani 1 1 d . U . . .
H12 H 0.677188 0.736274 0.950692 0.088 Uiso 1 1 calc R . . . .
C13 C 0.6748(4) 0.7400(2) 0.8525(4) 0.0763(14) Uani 1 1 d . U . . .
H13 H 0.727369 0.757055 0.850408 0.092 Uiso 1 1 calc R . . . .
C14 C 0.6279(4) 0.7277(2) 0.7962(3) 0.0732(13) Uani 1 1 d . U . . .
H14 H 0.647449 0.737644 0.755984 0.088 Uiso 1 1 calc R . . . .
C15 C 0.5509(4) 0.70063(18) 0.7972(3) 0.0613(11) Uani 1 1 d . U . . .
C16 C 0.5353(4) 0.68637(19) 0.9844(3) 0.0633(12) Uani 1 1 d . U . . .
H16 H 0.469026 0.681059 0.978379 0.076 Uiso 1 1 calc R . . . .
C17 C 0.5780(5) 0.6441(2) 1.0062(3) 0.0894(19) Uani 1 1 d . U . . .
H17A H 0.563336 0.622087 0.973821 0.134 Uiso 1 1 calc GR . . . .
H17B H 0.554553 0.635682 1.047591 0.134 Uiso 1 1 calc GR . . . .
H17C H 0.643567 0.647511 1.011085 0.134 Uiso 1 1 calc GR . . . .
C18 C 0.5476(5) 0.7208(3) 1.0377(4) 0.095(2) Uani 1 1 d . U . . .
H18A H 0.513922 0.712427 1.075131 0.143 Uiso 1 1 calc GR . . . .
H18B H 0.525088 0.748231 1.021114 0.143 Uiso 1 1 calc GR . . . .
H18C H 0.611737 0.723398 1.050719 0.143 Uiso 1 1 calc GR . . . .
C19 C 0.5011(4) 0.6885(2) 0.7334(3) 0.0694(13) Uani 1 1 d . U . . .
H19 H 0.451788 0.668173 0.743543 0.083 Uiso 1 1 calc R . . . .
C20 C 0.5631(6) 0.6656(3) 0.6865(4) 0.103(2) Uani 1 1 d . U . . .
H20A H 0.613502 0.684420 0.676974 0.154 Uiso 1 1 calc GR . . . .
H20B H 0.528596 0.658793 0.646293 0.154 Uiso 1 1 calc GR . . . .
H20C H 0.586491 0.639255 0.706376 0.154 Uiso 1 1 calc GR . . . .
C21 C 0.4568(5) 0.7283(3) 0.7001(4) 0.099(2) Uani 1 1 d . U . . .
H21A H 0.417893 0.742577 0.730272 0.148 Uiso 1 1 calc GR . . . .
H21B H 0.420605 0.719336 0.661712 0.148 Uiso 1 1 calc GR . . . .
H21C H 0.503848 0.748071 0.687527 0.148 Uiso 1 1 calc GR . . . .
C22 C 0.1013(3) 0.55302(16) 0.8158(2) 0.0482(10) Uani 1 1 d . U . . .
C23 C 0.0133(4) 0.53797(17) 0.8245(3) 0.0570(11) Uani 1 1 d . U . . .
H23 H -0.037171 0.554376 0.835983 0.068 Uiso 1 1 calc R . . . .
C24 C 0.0155(4) 0.49287(17) 0.8127(3) 0.0579(11) Uani 1 1 d . U . . .
C25 C -0.0517(5) 0.45995(19) 0.8128(3) 0.0697(13) Uani 1 1 d . U . . .
H25 H -0.112232 0.466561 0.821671 0.084 Uiso 1 1 calc R . . . .
C26 C -0.0268(5) 0.4185(2) 0.7997(3) 0.0759(14) Uani 1 1 d . U . . .
H26 H -0.070588 0.396411 0.799965 0.091 Uiso 1 1 calc R . . . .
C27 C 0.0627(5) 0.4085(2) 0.7860(4) 0.0862(16) Uani 1 1 d . U . . .
H27 H 0.077723 0.379672 0.777242 0.103 Uiso 1 1 calc R . . . .
C28 C 0.1309(5) 0.4400(2) 0.7850(3) 0.0778(13) Uani 1 1 d . U . . .
H28 H 0.190859 0.432558 0.775799 0.093 Uiso 1 1 calc R . . . .
C29 C 0.1074(4) 0.48301(17) 0.7982(3) 0.0575(11) Uani 1 1 d . U . . .
C30 C 0.1431(3) 0.59625(15) 0.8234(2) 0.0433(9) Uani 1 1 d . U . . .
C31 C 0.0216(3) 0.63536(17) 0.8718(3) 0.0535(10) Uani 1 1 d . U . . .
C32 C 0.0004(4) 0.62683(18) 0.9361(3) 0.0582(11) Uani 1 1 d . U . . .
C33 C -0.0902(4) 0.6340(2) 0.9538(3) 0.0723(13) Uani 1 1 d . U . . .
H33 H -0.105940 0.628605 0.996863 0.087 Uiso 1 1 calc R . . . .
C34 C -0.1560(4) 0.6488(2) 0.9084(3) 0.0753(14) Uani 1 1 d . U . . .
H34 H -0.216102 0.652853 0.920775 0.090 Uiso 1 1 calc R . . . .
C35 C -0.1341(4) 0.6575(2) 0.8458(4) 0.0775(14) Uani 1 1 d . U . . .
H35 H -0.179433 0.667807 0.815885 0.093 Uiso 1 1 calc R . . . .
C36 C -0.0448(4) 0.6515(2) 0.8250(3) 0.0663(12) Uani 1 1 d . U . . .
C37 C -0.0204(5) 0.6635(2) 0.7567(3) 0.0800(15) Uani 1 1 d . U . . .
H37 H 0.046699 0.661834 0.755616 0.096 Uiso 1 1 calc R . . . .
C38 C -0.0473(7) 0.7077(3) 0.7360(5) 0.135(3) Uani 1 1 d . U . . .
H38A H -0.025378 0.713388 0.693090 0.203 Uiso 1 1 calc GR . . . .
H38B H -0.020869 0.728403 0.766908 0.203 Uiso 1 1 calc GR . . . .
H38C H -0.113077 0.710186 0.734561 0.203 Uiso 1 1 calc GR . . . .
C39 C -0.0582(8) 0.6328(3) 0.7074(5) 0.140(3) Uani 1 1 d . U . . .
H39A H -0.041247 0.603644 0.720068 0.210 Uiso 1 1 calc GR . . . .
H39B H -0.034098 0.639331 0.665387 0.210 Uiso 1 1 calc GR . . . .
H39C H -0.124020 0.635260 0.704284 0.210 Uiso 1 1 calc GR . . . .
C40 C 0.0706(4) 0.6093(2) 0.9873(3) 0.0649(12) Uani 1 1 d . U . . .
H40 H 0.129834 0.607695 0.966587 0.078 Uiso 1 1 calc R . . . .
C41 C 0.0825(5) 0.6400(2) 1.0464(3) 0.0857(18) Uani 1 1 d . U . . .
H41A H 0.099116 0.668476 1.031542 0.129 Uiso 1 1 calc GR . . . .
H41B H 0.130159 0.629063 1.076396 0.129 Uiso 1 1 calc GR . . . .
H41C H 0.025832 0.641694 1.068475 0.129 Uiso 1 1 calc GR . . . .
C42 C 0.0470(5) 0.5637(2) 1.0101(4) 0.0893(19) Uani 1 1 d . U . . .
H42A H -0.011400 0.564090 1.029985 0.134 Uiso 1 1 calc GR . . . .
H42B H 0.093621 0.553731 1.041642 0.134 Uiso 1 1 calc GR . . . .
H42C H 0.043926 0.544302 0.972895 0.134 Uiso 1 1 calc GR . . . .
C43 C 0.2846(4) 0.70257(16) 1.0071(2) 0.0503(10) Uani 1 1 d . U . . .
C44 C 0.3091(4) 0.70528(18) 1.0728(3) 0.0588(11) Uani 1 1 d . U . . .
H44 H 0.310831 0.730190 1.098869 0.071 Uiso 1 1 calc R . . . .
C45 C 0.3311(4) 0.66250(17) 1.0927(3) 0.0586(11) Uani 1 1 d . U . . .
C46 C 0.3585(5) 0.6436(2) 1.1535(3) 0.0749(14) Uani 1 1 d . U . . .
H46 H 0.366718 0.660664 1.191051 0.090 Uiso 1 1 calc R . . . .
C47 C 0.3726(5) 0.5999(2) 1.1564(3) 0.0786(14) Uani 1 1 d . U . . .
H47 H 0.388970 0.587114 1.196809 0.094 Uiso 1 1 calc R . . . .
C48 C 0.3632(4) 0.5736(2) 1.1002(3) 0.0733(14) Uani 1 1 d . U . . .
H48 H 0.375342 0.543929 1.103580 0.088 Uiso 1 1 calc R . . . .
C49 C 0.3359(4) 0.59127(18) 1.0396(3) 0.0603(11) Uani 1 1 d . U . . .
H49 H 0.328755 0.573787 1.002302 0.072 Uiso 1 1 calc R . . . .
C50 C 0.3195(4) 0.63606(16) 1.0360(2) 0.0514(10) Uani 1 1 d . U . . .
C51 C 0.2559(4) 0.73765(16) 0.9602(3) 0.0541(11) Uani 1 1 d . U . . .
C52 C 0.2194(5) 0.80810(19) 0.9302(3) 0.0742(13) Uani 1 1 d . U . . .
C53 C 0.2895(6) 0.8293(2) 0.8987(4) 0.0837(15) Uani 1 1 d . U . . .
C54 C 0.2670(6) 0.8620(3) 0.8529(4) 0.1007(16) Uani 1 1 d . U . . .
H54 H 0.312648 0.876975 0.831823 0.121 Uiso 1 1 calc R . . . .
C55 C 0.1778(7) 0.8714(3) 0.8403(4) 0.1049(16) Uani 1 1 d . U . . .
H55 H 0.162973 0.892542 0.808675 0.126 Uiso 1 1 calc R . . . .
C56 C 0.1085(7) 0.8520(3) 0.8707(4) 0.1056(18) Uani 1 1 d . U . . .
H56 H 0.048050 0.860690 0.861257 0.127 Uiso 1 1 calc R . . . .
C57 C 0.1278(6) 0.8181(2) 0.9173(4) 0.0906(15) Uani 1 1 d . U . . .
C58 C 0.3886(6) 0.8163(3) 0.9105(4) 0.0973(17) Uani 1 1 d . U . . .
H58 H 0.382722 0.787889 0.931886 0.117 Uiso 1 1 calc R . . . .
C59 C 0.4352(9) 0.8404(4) 0.9600(7) 0.179(4) Uani 1 1 d . U . . .
H59A H 0.442189 0.869883 0.945533 0.269 Uiso 1 1 calc GR . . . .
H59B H 0.494770 0.827768 0.969535 0.269 Uiso 1 1 calc GR . . . .
H59C H 0.400698 0.839964 0.999058 0.269 Uiso 1 1 calc GR . . . .
C60 C 0.4374(8) 0.8054(4) 0.8552(5) 0.155(3) Uani 1 1 d . U . . .
H60A H 0.395444 0.794511 0.821133 0.233 Uiso 1 1 calc GR . . . .
H60B H 0.482106 0.783402 0.866981 0.233 Uiso 1 1 calc GR . . . .
H60C H 0.467980 0.830808 0.839626 0.233 Uiso 1 1 calc GR . . . .
C61 C 0.0534(6) 0.7955(3) 0.9524(5) 0.1067(18) Uani 1 1 d . U . . .
H61 H 0.085578 0.778268 0.986981 0.128 Uiso 1 1 calc R . . . .
C62 C -0.0113(9) 0.8237(4) 0.9876(6) 0.169(3) Uani 1 1 d . U . . .
H62A H -0.063470 0.830546 0.958682 0.253 Uiso 1 1 calc GR . . . .
H62B H 0.019372 0.850165 1.001166 0.253 Uiso 1 1 calc GR . . . .
H62C H -0.031477 0.808634 1.025641 0.253 Uiso 1 1 calc GR . . . .
C63 C 0.0031(8) 0.7634(4) 0.9100(6) 0.166(3) Uani 1 1 d . U . . .
H63A H -0.049735 0.777050 0.888656 0.250 Uiso 1 1 calc GR . . . .
H63B H -0.016367 0.739531 0.936424 0.250 Uiso 1 1 calc GR . . . .
H63C H 0.042836 0.752739 0.877247 0.250 Uiso 1 1 calc GR . . . .
C64 C 0.2509(4) 0.49440(17) 0.9427(3) 0.0582(12) Uani 1 1 d . U . . .
H64 H 0.190356 0.500155 0.928593 0.070 Uiso 1 1 calc R . . . .
C65 C 0.3958(4) 0.48857(19) 0.9461(3) 0.0663(14) Uani 1 1 d . U . . .
H65 H 0.456677 0.489723 0.934240 0.080 Uiso 1 1 calc R . . . .
C66 C 0.3683(5) 0.47359(19) 1.0039(3) 0.0690(14) Uani 1 1 d . U . . .
H66 H 0.405573 0.462674 1.038580 0.083 Uiso 1 1 calc R . . . .
C67 C 0.2152(5) 0.4677(3) 1.0559(4) 0.100(2) Uani 1 1 d . U . . .
H67A H 0.152156 0.468859 1.039777 0.150 Uiso 1 1 calc GR . . . .
H67B H 0.225319 0.488709 1.090495 0.150 Uiso 1 1 calc GR . . . .
H67C H 0.228834 0.439053 1.072785 0.150 Uiso 1 1 calc GR . . . .
C68 C 0.3765(4) 0.43320(19) 0.7953(3) 0.0705(14) Uani 1 1 d . U . . .
H68 H 0.391477 0.432631 0.840268 0.085 Uiso 1 1 calc R . . . .
C69 C 0.3363(5) 0.4545(2) 0.6992(4) 0.0856(16) Uani 1 1 d . U . . .
H69 H 0.316850 0.472253 0.664106 0.103 Uiso 1 1 calc R . . . .
C70 C 0.3537(6) 0.4114(2) 0.6939(4) 0.0921(19) Uani 1 1 d . U . . .
H70 H 0.349592 0.394478 0.655899 0.111 Uiso 1 1 calc R . . . .
C71 C 0.4019(7) 0.3534(2) 0.7762(5) 0.123(3) Uani 1 1 d . U . . .
H71A H 0.425415 0.353701 0.821167 0.185 Uiso 1 1 calc GR . . . .
H71B H 0.447820 0.341980 0.748627 0.185 Uiso 1 1 calc GR . . . .
H71C H 0.347927 0.335443 0.772366 0.185 Uiso 1 1 calc GR . . . .
C72 C 0.2493(5) 0.5688(2) 0.6525(3) 0.0751(15) Uani 1 1 d . U . . .
H72 H 0.189304 0.563442 0.663903 0.090 Uiso 1 1 calc R . . . .
C73 C 0.3953(6) 0.5735(3) 0.6567(4) 0.0996(19) Uani 1 1 d . U . . .
H73 H 0.456759 0.571914 0.671473 0.120 Uiso 1 1 calc R . . . .
C74 C 0.3641(7) 0.5889(3) 0.5975(4) 0.120(2) Uani 1 1 d . U . . .
H74 H 0.399636 0.599708 0.564388 0.144 Uiso 1 1 calc R . . . .
C75 C 0.2072(7) 0.5991(3) 0.5409(4) 0.134(3) Uani 1 1 d . U . . .
H75A H 0.145264 0.592847 0.552208 0.200 Uiso 1 1 calc GR . . . .
H75B H 0.220668 0.583461 0.501629 0.200 Uiso 1 1 calc GR . . . .
H75C H 0.213628 0.629771 0.533496 0.200 Uiso 1 1 calc GR . . . .
C76 C 0.2101(4) 0.73726(17) 0.7642(3) 0.0586(13) Uani 1 1 d . U . . .
H76 H 0.206813 0.755617 0.800459 0.070 Uiso 1 1 calc R . . . .
C77 C 0.2346(4) 0.68204(19) 0.7031(3) 0.0645(13) Uani 1 1 d . U . . .
H77 H 0.251665 0.654436 0.689323 0.077 Uiso 1 1 calc R . . . .
C78 C 0.1980(5) 0.71321(19) 0.6638(3) 0.0707(15) Uani 1 1 d . U . . .
H78 H 0.185819 0.711358 0.618495 0.085 Uiso 1 1 calc R . . . .
C79 C 0.1384(5) 0.7895(2) 0.6836(4) 0.091(2) Uani 1 1 d . U . . .
H79A H 0.155367 0.797339 0.640106 0.136 Uiso 1 1 calc GR . . . .
H79B H 0.158597 0.811818 0.714157 0.136 Uiso 1 1 calc GR . . . .
H79C H 0.072805 0.786585 0.684025 0.136 Uiso 1 1 calc GR . . . .
N1 N 0.4860(3) 0.55109(13) 0.8049(2) 0.0490(10) Uani 1 1 d . . . . .
N2 N 0.4419(3) 0.66010(12) 0.86499(19) 0.0430(9) Uani 1 1 d . . . . .
N3 N 0.1613(3) 0.51998(12) 0.7996(2) 0.0493(10) Uani 1 1 d . . . . .
N4 N 0.1144(2) 0.63110(12) 0.85254(18) 0.0422(9) Uani 1 1 d . . . . .
N5 N 0.2899(3) 0.66076(11) 0.98253(18) 0.0405(8) Uani 1 1 d . . . . .
N6 N 0.2431(3) 0.77661(13) 0.9804(2) 0.0589(11) Uani 1 1 d . . . . .
N7 N 0.3221(3) 0.50189(13) 0.9070(2) 0.0515(10) Uani 1 1 d . . . . .
N8 N 0.2757(3) 0.47750(15) 1.0018(2) 0.0658(13) Uani 1 1 d . . . . .
N9 N 0.3507(3) 0.46846(14) 0.7619(2) 0.0624(12) Uani 1 1 d . . . . .
N10 N 0.3781(4) 0.39814(17) 0.7553(3) 0.0833(16) Uani 1 1 d . . . . .
N11 N 0.3225(3) 0.56082(15) 0.6913(2) 0.0603(11) Uani 1 1 d . . . . .
N12 N 0.2715(5) 0.5854(2) 0.5953(3) 0.0929(18) Uani 1 1 d . . . . .
N13 N 0.2431(3) 0.69700(13) 0.7669(2) 0.0545(10) Uani 1 1 d . . . . .
N14 N 0.1821(3) 0.74797(15) 0.7028(2) 0.0657(13) Uani 1 1 d . . . . .
O1 O 0.36927(19) 0.59687(9) 0.87151(14) 0.0394(7) Uani 1 1 d . . . . .
O2 O 0.22732(19) 0.59929(9) 0.80278(15) 0.0403(7) Uani 1 1 d . . . . .
O3 O 0.2460(3) 0.72428(10) 0.89917(16) 0.0526(8) Uani 1 1 d . . . . .
Yb1 Yb 0.32174(2) 0.54056(2) 0.80492(2) 0.04261(7) Uani 1 1 d . . . . .
Yb2 Yb 0.27388(2) 0.65849(2) 0.86882(2) 0.03732(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.371(7) . ?
C1 C9 1.465(6) . ?
C1 N1 1.383(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(7) . ?
C3 C4 1.416(7) . ?
C3 C8 1.408(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(8) . ?
C8 N1 1.383(6) . ?
C9 N2 1.320(6) . ?
C9 O1 1.313(5) . ?
C10 C11 1.402(7) . ?
C10 C15 1.417(7) . ?
C10 N2 1.431(6) . ?
C11 C12 1.394(8) . ?
C11 C16 1.522(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.355(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(8) . ?
C15 C19 1.499(8) . ?
C16 H16 0.9800 . ?
C16 C17 1.495(9) . ?
C16 C18 1.518(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.517(9) . ?
C19 C21 1.525(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.382(7) . ?
C22 C30 1.465(6) . ?
C22 N3 1.388(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.406(7) . ?
C24 C25 1.407(7) . ?
C24 C29 1.417(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(8) . ?
C29 N3 1.379(6) . ?
C30 N4 1.302(6) . ?
C30 O2 1.318(5) . ?
C31 C32 1.383(7) . ?
C31 C36 1.412(8) . ?
C31 N4 1.432(6) . ?
C32 C33 1.401(7) . ?
C32 C40 1.519(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.355(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(8) . ?
C36 C37 1.496(9) . ?
C37 H37 0.9800 . ?
C37 C38 1.468(11) . ?
C37 C39 1.463(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.530(8) . ?
C40 C42 1.521(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.367(7) . ?
C43 C51 1.484(7) . ?
C43 N5 1.381(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.406(7) . ?
C45 C46 1.405(8) . ?
C45 C50 1.412(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.357(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.400(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.397(7) . ?
C50 N5 1.376(6) . ?
C51 N6 1.282(6) . ?
C51 O3 1.307(6) . ?
C52 C53 1.392(10) . ?
C52 C57 1.380(10) . ?
C52 N6 1.435(7) . ?
C53 C54 1.398(10) . ?
C53 C58 1.504(11) . ?
C54 H54 0.9300 . ?
C54 C55 1.341(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.349(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.426(11) . ?
C57 C61 1.496(11) . ?
C58 H58 0.9800 . ?
C58 C59 1.396(12) . ?
C58 C60 1.400(12) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9800 . ?
C61 C62 1.488(13) . ?
C61 C63 1.481(13) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9300 . ?
C64 N7 1.314(7) . ?
C64 N8 1.341(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.342(8) . ?
C65 N7 1.366(7) . ?
C66 H66 0.9300 . ?
C66 N8 1.352(8) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 N8 1.474(8) . ?
C68 H68 0.9300 . ?
C68 N9 1.321(7) . ?
C68 N10 1.349(7) . ?
C69 H69 0.9300 . ?
C69 C70 1.353(9) . ?
C69 N9 1.352(8) . ?
C70 H70 0.9300 . ?
C70 N10 1.343(9) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 N10 1.473(9) . ?
C72 H72 0.9300 . ?
C72 N11 1.315(7) . ?
C72 N12 1.324(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.351(10) . ?
C73 N11 1.358(8) . ?
C74 H74 0.9300 . ?
C74 N12 1.350(10) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C75 N12 1.473(9) . ?
C76 H76 0.9300 . ?
C76 N13 1.326(6) . ?
C76 N14 1.336(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.340(8) . ?
C77 N13 1.375(7) . ?
C78 H78 0.9300 . ?
C78 N14 1.356(8) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79 N14 1.469(7) . ?
N1 Yb1 2.413(4) . ?
N2 Yb2 2.452(4) . ?
N3 Yb1 2.416(4) . ?
N4 Yb2 2.475(4) . ?
N5 Yb2 2.312(4) . ?
N7 Yb1 2.390(4) . ?
N9 Yb1 2.424(4) . ?
N11 Yb1 2.392(4) . ?
N13 Yb2 2.408(4) . ?
O1 Yb1 2.281(3) . ?
O1 Yb2 2.345(3) . ?
O2 Yb1 2.266(3) . ?
O2 Yb2 2.339(3) . ?
O3 Yb2 2.156(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 132.0(5) . . ?
C2 C1 N1 112.8(4) . . ?
N1 C1 C9 115.0(4) . . ?
C1 C2 H2 127.0 . . ?
C1 C2 C3 105.9(5) . . ?
C3 C2 H2 127.0 . . ?
C2 C3 C4 133.1(6) . . ?
C2 C3 C8 106.6(5) . . ?
C8 C3 C4 120.2(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(6) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.1(6) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C3 120.0(5) . . ?
N1 C8 C3 110.5(5) . . ?
N1 C8 C7 129.5(6) . . ?
N2 C9 C1 130.2(4) . . ?
O1 C9 C1 114.5(4) . . ?
O1 C9 N2 114.8(4) . . ?
C11 C10 C15 120.8(5) . . ?
C11 C10 N2 117.4(5) . . ?
C15 C10 N2 121.6(5) . . ?
C10 C11 C16 120.7(5) . . ?
C12 C11 C10 117.7(5) . . ?
C12 C11 C16 121.6(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(6) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(6) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C19 122.8(5) . . ?
C14 C15 C10 117.8(6) . . ?
C14 C15 C19 119.3(5) . . ?
C11 C16 H16 106.5 . . ?
C17 C16 C11 111.9(5) . . ?
C17 C16 H16 106.5 . . ?
C17 C16 C18 111.0(6) . . ?
C18 C16 C11 113.8(5) . . ?
C18 C16 H16 106.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19 107.7 . . ?
C15 C19 C20 112.5(6) . . ?
C15 C19 C21 111.0(6) . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C21 110.1(6) . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C30 132.2(5) . . ?
C23 C22 N3 112.6(4) . . ?
N3 C22 C30 115.1(4) . . ?
C22 C23 H23 126.9 . . ?
C22 C23 C24 106.2(5) . . ?
C24 C23 H23 126.9 . . ?
C23 C24 C25 133.3(6) . . ?
C23 C24 C29 106.0(5) . . ?
C25 C24 C29 120.7(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(6) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(6) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.1(7) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.4(7) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C24 119.0(5) . . ?
N3 C29 C24 111.2(5) . . ?
N3 C29 C28 129.7(6) . . ?
N4 C30 C22 130.6(4) . . ?
N4 C30 O2 114.3(4) . . ?
O2 C30 C22 114.7(4) . . ?
C32 C31 C36 121.7(5) . . ?
C32 C31 N4 120.0(5) . . ?
C36 C31 N4 118.1(5) . . ?
C31 C32 C33 118.1(5) . . ?
C31 C32 C40 122.7(5) . . ?
C33 C32 C40 119.3(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(6) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C37 121.7(5) . . ?
C35 C36 C31 117.3(6) . . ?
C35 C36 C37 121.0(6) . . ?
C36 C37 H37 107.0 . . ?
C38 C37 C36 114.9(7) . . ?
C38 C37 H37 107.0 . . ?
C39 C37 C36 112.3(7) . . ?
C39 C37 H37 107.0 . . ?
C39 C37 C38 108.3(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 H40 107.5 . . ?
C32 C40 C41 111.5(5) . . ?
C32 C40 C42 112.4(5) . . ?
C41 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
C42 C40 C41 110.3(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C51 129.4(5) . . ?
C44 C43 N5 113.1(4) . . ?
N5 C43 C51 117.5(4) . . ?
C43 C44 H44 127.2 . . ?
C43 C44 C45 105.5(5) . . ?
C45 C44 H44 127.2 . . ?
C44 C45 C50 106.6(5) . . ?
C46 C45 C44 133.6(5) . . ?
C46 C45 C50 119.8(5) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 118.9(6) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.6(6) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.9 . . ?
C48 C49 C50 118.2(5) . . ?
C50 C49 H49 120.9 . . ?
C49 C50 C45 120.7(5) . . ?
N5 C50 C45 110.3(4) . . ?
N5 C50 C49 129.0(5) . . ?
N6 C51 C43 120.8(5) . . ?
N6 C51 O3 125.9(5) . . ?
O3 C51 C43 113.3(4) . . ?
C53 C52 N6 119.1(6) . . ?
C57 C52 C53 122.2(7) . . ?
C57 C52 N6 118.6(7) . . ?
C52 C53 C54 119.3(8) . . ?
C52 C53 C58 121.5(7) . . ?
C54 C53 C58 119.2(8) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 C53 118.3(9) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 H55 118.1 . . ?
C54 C55 C56 123.8(9) . . ?
C56 C55 H55 118.1 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0(8) . . ?
C57 C56 H56 120.0 . . ?
C52 C57 C56 116.4(8) . . ?
C52 C57 C61 121.5(7) . . ?
C56 C57 C61 122.1(8) . . ?
C53 C58 H58 101.6 . . ?
C59 C58 C53 113.8(8) . . ?
C59 C58 H58 101.6 . . ?
C59 C58 C60 117.2(10) . . ?
C60 C58 C53 117.1(8) . . ?
C60 C58 H58 101.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61 105.1 . . ?
C62 C61 C57 116.8(8) . . ?
C62 C61 H61 105.1 . . ?
C63 C61 C57 112.2(9) . . ?
C63 C61 H61 105.1 . . ?
C63 C61 C62 111.2(9) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 H64 123.9 . . ?
N7 C64 N8 112.3(5) . . ?
N8 C64 H64 123.9 . . ?
C66 C65 H65 124.7 . . ?
C66 C65 N7 110.6(6) . . ?
N7 C65 H65 124.7 . . ?
C65 C66 H66 126.8 . . ?
C65 C66 N8 106.5(5) . . ?
N8 C66 H66 126.8 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C67 H67A 109.5 . . ?
N8 C67 H67B 109.5 . . ?
N8 C67 H67C 109.5 . . ?
N9 C68 H68 124.5 . . ?
N9 C68 N10 111.0(6) . . ?
N10 C68 H68 124.5 . . ?
C70 C69 H69 124.3 . . ?
N9 C69 H69 124.3 . . ?
N9 C69 C70 111.3(6) . . ?
C69 C70 H70 127.3 . . ?
N10 C70 C69 105.3(6) . . ?
N10 C70 H70 127.3 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N10 C71 H71A 109.5 . . ?
N10 C71 H71B 109.5 . . ?
N10 C71 H71C 109.5 . . ?
N11 C72 H72 124.1 . . ?
N11 C72 N12 111.8(6) . . ?
N12 C72 H72 124.1 . . ?
C74 C73 H73 125.5 . . ?
C74 C73 N11 108.9(7) . . ?
N11 C73 H73 125.5 . . ?
C73 C74 H74 126.5 . . ?
N12 C74 C73 107.0(7) . . ?
N12 C74 H74 126.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N12 C75 H75A 109.5 . . ?
N12 C75 H75B 109.5 . . ?
N12 C75 H75C 109.5 . . ?
N13 C76 H76 124.5 . . ?
N13 C76 N14 111.1(5) . . ?
N14 C76 H76 124.5 . . ?
C78 C77 H77 125.1 . . ?
C78 C77 N13 109.8(5) . . ?
N13 C77 H77 125.1 . . ?
C77 C78 H78 126.6 . . ?
C77 C78 N14 106.7(5) . . ?
N14 C78 H78 126.6 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N14 C79 H79A 109.5 . . ?
N14 C79 H79B 109.5 . . ?
N14 C79 H79C 109.5 . . ?
C1 N1 C8 104.1(4) . . ?
C1 N1 Yb1 114.9(3) . . ?
C8 N1 Yb1 140.4(4) . . ?
C9 N2 C10 121.3(4) . . ?
C9 N2 Yb2 91.7(3) . . ?
C10 N2 Yb2 146.4(3) . . ?
C22 N3 Yb1 114.6(3) . . ?
C29 N3 C22 104.1(4) . . ?
C29 N3 Yb1 139.8(3) . . ?
C30 N4 C31 121.9(4) . . ?
C30 N4 Yb2 91.1(3) . . ?
C31 N4 Yb2 145.5(3) . . ?
C43 N5 Yb2 112.6(3) . . ?
C50 N5 C43 104.3(4) . . ?
C50 N5 Yb2 141.7(3) . . ?
C51 N6 C52 115.7(4) . . ?
C64 N7 C65 104.2(5) . . ?
C64 N7 Yb1 126.8(3) . . ?
C65 N7 Yb1 128.4(4) . . ?
C64 N8 C66 106.6(5) . . ?
C64 N8 C67 127.2(6) . . ?
C66 N8 C67 126.2(5) . . ?
C68 N9 C69 104.5(5) . . ?
C68 N9 Yb1 127.8(4) . . ?
C69 N9 Yb1 127.4(4) . . ?
C68 N10 C71 125.6(7) . . ?
C70 N10 C68 107.8(6) . . ?
C70 N10 C71 126.6(6) . . ?
C72 N11 C73 105.4(5) . . ?
C72 N11 Yb1 125.7(4) . . ?
C73 N11 Yb1 128.0(4) . . ?
C72 N12 C74 106.8(6) . . ?
C72 N12 C75 126.5(7) . . ?
C74 N12 C75 126.7(7) . . ?
C76 N13 C77 105.0(4) . . ?
C76 N13 Yb2 122.9(4) . . ?
C77 N13 Yb2 130.6(3) . . ?
C76 N14 C78 107.5(5) . . ?
C76 N14 C79 124.7(5) . . ?
C78 N14 C79 127.8(5) . . ?
C9 O1 Yb1 119.1(3) . . ?
C9 O1 Yb2 96.7(3) . . ?
Yb1 O1 Yb2 115.83(12) . . ?
C30 O2 Yb1 120.7(3) . . ?
C30 O2 Yb2 96.9(3) . . ?
Yb1 O2 Yb2 116.69(12) . . ?
C51 O3 Yb2 123.5(3) . . ?
N1 Yb1 N3 172.11(13) . . ?
N1 Yb1 N9 86.12(15) . . ?
N3 Yb1 N9 85.99(15) . . ?
N7 Yb1 N1 96.19(14) . . ?
N7 Yb1 N3 82.45(14) . . ?
N7 Yb1 N9 82.32(15) . . ?
N7 Yb1 N11 165.28(15) . . ?
N11 Yb1 N1 84.99(15) . . ?
N11 Yb1 N3 94.37(15) . . ?
N11 Yb1 N9 83.12(16) . . ?
O1 Yb1 N1 68.13(12) . . ?
O1 Yb1 N3 119.22(12) . . ?
O1 Yb1 N7 82.77(12) . . ?
O1 Yb1 N9 148.50(14) . . ?
O1 Yb1 N11 111.09(14) . . ?
O2 Yb1 N1 119.57(12) . . ?
O2 Yb1 N3 67.88(12) . . ?
O2 Yb1 N7 112.74(13) . . ?
O2 Yb1 N9 146.69(14) . . ?
O2 Yb1 N11 78.86(13) . . ?
O2 Yb1 O1 64.79(10) . . ?
N2 Yb2 N4 158.91(12) . . ?
N5 Yb2 N2 88.87(13) . . ?
N5 Yb2 N4 101.01(13) . . ?
N5 Yb2 N13 148.25(13) . . ?
N5 Yb2 O1 88.35(11) . . ?
N5 Yb2 O2 127.51(11) . . ?
N13 Yb2 N2 96.05(14) . . ?
N13 Yb2 N4 85.36(14) . . ?
O1 Yb2 N2 55.01(11) . . ?
O1 Yb2 N4 106.22(11) . . ?
O1 Yb2 N13 120.01(13) . . ?
O2 Yb2 N2 104.96(11) . . ?
O2 Yb2 N4 54.32(11) . . ?
O2 Yb2 N13 81.47(12) . . ?
O2 Yb2 O1 62.68(10) . . ?
O3 Yb2 N2 101.11(13) . . ?
O3 Yb2 N4 99.65(13) . . ?
O3 Yb2 N5 72.35(12) . . ?
O3 Yb2 N13 75.92(13) . . ?
O3 Yb2 O1 150.28(12) . . ?
O3 Yb2 O2 146.98(12) . . ?

_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_3a
_database_code_depnum_ccdc_archive 'CCDC 1574066'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H53 N4 Si3 Yb'
_chemical_formula_sum            'C26 H53 N4 Si3 Yb'
_chemical_formula_weight         679.03
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.477(3)
_cell_length_b                   12.806(4)
_cell_length_c                   13.939(4)
_cell_angle_alpha                93.672(3)
_cell_angle_beta                 105.014(3)
_cell_angle_gamma                92.303(3)
_cell_volume                     1799.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1655
_diffrn_reflns_av_unetI/netI     0.1442
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18060
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4018
_reflns_number_total             6652
_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 SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         1.633
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     471
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2082
_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
 C3-C4
 2.5 with sigma of 0.02
3. Rigid bond restraints
 Si1, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si3, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si2, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si2, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si2, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si2, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si3, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si3, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si3, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N4, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C16, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C1 \\sim C2 \\sim C3 \\sim C4
\\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12
\\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C25
\\sim C26: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(Si2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(Si3) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C24(H24), C13(H13), C14(H14), C16(H16), C17(H17)
5.c Fitted hexagon refined as free rotating group:
 N3(C20,C21,C22,C23,C24)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C)
;
_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
N3 N 0.7400(8) 0.6722(6) 0.4218(5) 0.078(3) Uani 1 1 d . . . . .
C20 C 0.7667(9) 0.5718(6) 0.4507(6) 0.092(2) Uani 1 1 d G U . . .
H20 H 0.806361 0.526609 0.413700 0.110 Uiso 1 1 calc R . . . .
C21 C 0.7343(9) 0.5388(5) 0.5350(7) 0.092(3) Uani 1 1 d G U . . .
H21 H 0.752181 0.471589 0.554328 0.111 Uiso 1 1 calc R . . . .
C22 C 0.6751(9) 0.6063(7) 0.5903(5) 0.083(2) Uani 1 1 d G U . . .
C23 C 0.6483(9) 0.7067(6) 0.5614(6) 0.084(2) Uani 1 1 d G U . . .
H23 H 0.608707 0.751836 0.598437 0.101 Uiso 1 1 calc R . . . .
C24 C 0.6808(8) 0.7397(5) 0.4772(6) 0.086(2) Uani 1 1 d G U . . .
H24 H 0.662886 0.806858 0.457809 0.103 Uiso 1 1 calc R . . . .
C1 C 0.7228(13) 0.8867(11) 0.2849(11) 0.092(3) Uani 1 1 d . U . . .
H1A H 0.745730 0.910995 0.354887 0.110 Uiso 1 1 calc R . . . .
H1B H 0.772536 0.932972 0.253463 0.110 Uiso 1 1 calc R . . . .
C2 C 0.4319(18) 0.7971(14) 0.2283(16) 0.140(5) Uani 1 1 d . U . . .
H2A H 0.449514 0.742944 0.183451 0.211 Uiso 1 1 calc GR . . . .
H2B H 0.342137 0.816327 0.204645 0.211 Uiso 1 1 calc GR . . . .
H2C H 0.444702 0.771984 0.293386 0.211 Uiso 1 1 calc GR . . . .
C3 C 0.504(2) 0.9048(16) 0.0932(13) 0.157(4) Uani 1 1 d D U . . .
H3A H 0.576665 0.934739 0.071803 0.236 Uiso 1 1 calc GR . . . .
H3B H 0.426477 0.942366 0.067948 0.236 Uiso 1 1 calc GR . . . .
H3C H 0.487469 0.832551 0.068242 0.236 Uiso 1 1 calc GR . . . .
C4 C 0.503(2) 1.0414(14) 0.2285(15) 0.169(5) Uani 1 1 d D U . . .
H4A H 0.409128 1.042498 0.202243 0.254 Uiso 1 1 calc GR . . . .
H4B H 0.546896 1.075943 0.185576 0.254 Uiso 1 1 calc GR . . . .
H4C H 0.529054 1.077084 0.293876 0.254 Uiso 1 1 calc GR . . . .
C5 C 1.0308(12) 0.6972(10) 0.3699(10) 0.084(3) Uani 1 1 d . U . . .
H5A H 1.027553 0.632322 0.401773 0.101 Uiso 1 1 calc R . . . .
H5B H 1.082545 0.685148 0.322127 0.101 Uiso 1 1 calc R . . . .
C6 C 1.0396(15) 0.8176(13) 0.5631(11) 0.107(3) Uani 1 1 d . U . . .
H6A H 0.961279 0.854069 0.537201 0.161 Uiso 1 1 calc GR . . . .
H6B H 1.097221 0.859329 0.618220 0.161 Uiso 1 1 calc GR . . . .
H6C H 1.015555 0.751882 0.585160 0.161 Uiso 1 1 calc GR . . . .
C7 C 1.2983(14) 0.7567(13) 0.5263(13) 0.118(4) Uani 1 1 d . U . . .
H7A H 1.304790 0.744328 0.594579 0.177 Uiso 1 1 calc GR . . . .
H7B H 1.360556 0.812776 0.523612 0.177 Uiso 1 1 calc GR . . . .
H7C H 1.317569 0.694224 0.492127 0.177 Uiso 1 1 calc GR . . . .
C8 C 1.1387(17) 0.9207(12) 0.4128(12) 0.112(4) Uani 1 1 d . U . . .
H8A H 1.199271 0.917363 0.371614 0.167 Uiso 1 1 calc GR . . . .
H8B H 1.170384 0.974250 0.466083 0.167 Uiso 1 1 calc GR . . . .
H8C H 1.053132 0.936920 0.373418 0.167 Uiso 1 1 calc GR . . . .
C9 C 0.6939(14) 0.5763(12) 0.1856(11) 0.098(3) Uani 1 1 d . U . . .
H9A H 0.646599 0.545275 0.229073 0.117 Uiso 1 1 calc R . . . .
H9B H 0.627129 0.603794 0.132814 0.117 Uiso 1 1 calc R . . . .
C10 C 0.770(2) 0.4914(16) 0.0033(13) 0.144(4) Uani 1 1 d . U . . .
H10A H 0.720520 0.551453 -0.017181 0.216 Uiso 1 1 calc GR . . . .
H10B H 0.733117 0.431880 -0.042470 0.216 Uiso 1 1 calc GR . . . .
H10C H 0.860544 0.505220 0.004046 0.216 Uiso 1 1 calc GR . . . .
C11 C 0.638(2) 0.3458(15) 0.0772(16) 0.150(5) Uani 1 1 d . U . . .
H11A H 0.549789 0.368494 0.057862 0.225 Uiso 1 1 calc GR . . . .
H11B H 0.645544 0.298729 0.128983 0.225 Uiso 1 1 calc GR . . . .
H11C H 0.659157 0.310529 0.020763 0.225 Uiso 1 1 calc GR . . . .
C12 C 0.9051(19) 0.4261(16) 0.2045(15) 0.158(5) Uani 1 1 d . U . . .
H12A H 0.952195 0.384801 0.166572 0.237 Uiso 1 1 calc GR . . . .
H12B H 0.883737 0.385202 0.254144 0.237 Uiso 1 1 calc GR . . . .
H12C H 0.959519 0.487144 0.236268 0.237 Uiso 1 1 calc GR . . . .
C13 C 1.0123(13) 0.7989(11) 0.1339(10) 0.090(2) Uani 1 1 d . U . . .
H13 H 1.078940 0.792777 0.191772 0.108 Uiso 1 1 calc R . . . .
C14 C 1.0480(14) 0.8331(11) 0.0535(10) 0.092(3) Uani 1 1 d . U . . .
H14 H 1.136271 0.853566 0.060492 0.111 Uiso 1 1 calc R . . . .
C15 C 0.9572(14) 0.8388(12) -0.0391(11) 0.090(2) Uani 1 1 d . U . . .
C16 C 0.8299(14) 0.8135(12) -0.0333(11) 0.099(2) Uani 1 1 d . U . . .
H16 H 0.760385 0.818761 -0.089590 0.119 Uiso 1 1 calc R . . . .
C17 C 0.8010(15) 0.7814(12) 0.0502(11) 0.098(2) Uani 1 1 d . U . . .
H17 H 0.712748 0.763829 0.046485 0.118 Uiso 1 1 calc R . . . .
C18 C 1.1256(16) 0.9019(14) -0.1141(12) 0.111(4) Uani 1 1 d . U . . .
H18A H 1.172513 0.927075 -0.047443 0.167 Uiso 1 1 calc GR . . . .
H18B H 1.126342 0.956521 -0.158092 0.167 Uiso 1 1 calc GR . . . .
H18C H 1.167837 0.842644 -0.135028 0.167 Uiso 1 1 calc GR . . . .
C19 C 0.8907(19) 0.8754(16) -0.2049(13) 0.127(4) Uani 1 1 d . U . . .
H19A H 0.860953 0.805514 -0.233204 0.191 Uiso 1 1 calc GR . . . .
H19B H 0.924832 0.912834 -0.251252 0.191 Uiso 1 1 calc GR . . . .
H19C H 0.817810 0.910825 -0.190811 0.191 Uiso 1 1 calc GR . . . .
C25 C 0.6580(16) 0.4668(12) 0.7005(12) 0.109(4) Uani 1 1 d . U . . .
H25A H 0.578863 0.423865 0.669837 0.164 Uiso 1 1 calc GR . . . .
H25B H 0.676851 0.465866 0.771564 0.164 Uiso 1 1 calc GR . . . .
H25C H 0.730603 0.439991 0.678263 0.164 Uiso 1 1 calc GR . . . .
C26 C 0.5702(16) 0.6367(12) 0.7266(12) 0.104(4) Uani 1 1 d . U . . .
H26A H 0.628673 0.693355 0.763805 0.156 Uiso 1 1 calc GR . . . .
H26B H 0.538255 0.595394 0.771549 0.156 Uiso 1 1 calc GR . . . .
H26C H 0.496780 0.664516 0.680931 0.156 Uiso 1 1 calc GR . . . .
N1 N 0.8878(10) 0.7734(8) 0.1352(8) 0.077(2) Uani 1 1 d . U . . .
N2 N 0.9901(14) 0.8709(10) -0.1169(9) 0.101(4) Uani 1 1 d . . . . .
N4 N 0.6394(12) 0.5732(9) 0.6729(9) 0.091(3) Uani 1 1 d . U . . .
Si1 Si 0.5474(4) 0.9142(4) 0.2352(4) 0.1073(14) Uani 1 1 d . U . . .
Si2 Si 1.1256(3) 0.7934(3) 0.4648(3) 0.0799(9) Uani 1 1 d . U . . .
Si3 Si 0.7593(5) 0.4645(4) 0.1250(4) 0.1006(12) Uani 1 1 d . U . . .
Yb1 Yb 0.81337(5) 0.72108(4) 0.27715(4) 0.0638(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C20 1.3900 . ?
N3 C24 1.3900 . ?
N3 Yb1 2.444(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 N4 1.385(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 Si1 1.845(13) . ?
C1 Yb1 2.366(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 Si1 1.870(18) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 Si1 1.908(18) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 Si1 1.712(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 Si2 1.807(14) . ?
C5 Yb1 2.353(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si2 1.842(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si2 1.883(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si2 1.841(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 Si3 1.859(14) . ?
C9 Yb1 2.306(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 Si3 1.781(17) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 Si3 1.907(19) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 Si3 1.748(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(17) . ?
C13 N1 1.337(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(18) . ?
C15 C16 1.383(19) . ?
C15 N2 1.305(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(19) . ?
C17 H17 0.9300 . ?
C17 N1 1.306(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 N2 1.450(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 N2 1.39(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 N4 1.447(16) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 N4 1.413(17) . ?
N1 Yb1 2.429(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 N3 C24 120.0 . . ?
C20 N3 Yb1 115.9(4) . . ?
C24 N3 Yb1 124.0(4) . . ?
N3 C20 H20 120.0 . . ?
N3 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
N4 C22 C21 120.4(7) . . ?
N4 C22 C23 119.6(7) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
N3 C24 H24 120.0 . . ?
C23 C24 N3 120.0 . . ?
C23 C24 H24 120.0 . . ?
H1A C1 H1B 106.2 . . ?
Si1 C1 H1A 105.8 . . ?
Si1 C1 H1B 105.8 . . ?
Si1 C1 Yb1 125.9(8) . . ?
Yb1 C1 H1A 105.8 . . ?
Yb1 C1 H1B 105.8 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H5A C5 H5B 106.6 . . ?
Si2 C5 H5A 106.6 . . ?
Si2 C5 H5B 106.6 . . ?
Si2 C5 Yb1 122.8(7) . . ?
Yb1 C5 H5A 106.6 . . ?
Yb1 C5 H5B 106.6 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H9A C9 H9B 106.1 . . ?
Si3 C9 H9A 105.5 . . ?
Si3 C9 H9B 105.5 . . ?
Si3 C9 Yb1 127.1(7) . . ?
Yb1 C9 H9A 105.5 . . ?
Yb1 C9 H9B 105.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
C14 C13 H13 117.8 . . ?
N1 C13 H13 117.8 . . ?
N1 C13 C14 124.4(13) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.7(13) . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 110.6(13) . . ?
N2 C15 C14 123.4(14) . . ?
N2 C15 C16 125.9(14) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.5(14) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 117.5 . . ?
N1 C17 C16 124.9(14) . . ?
N1 C17 H17 117.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
C13 N1 Yb1 126.7(9) . . ?
C17 N1 C13 113.8(12) . . ?
C17 N1 Yb1 119.5(9) . . ?
C15 N2 C18 122.0(13) . . ?
C15 N2 C19 118.4(14) . . ?
C19 N2 C18 119.6(13) . . ?
C22 N4 C25 120.6(11) . . ?
C22 N4 C26 122.0(11) . . ?
C26 N4 C25 117.0(11) . . ?
C1 Si1 C2 112.9(8) . . ?
C1 Si1 C3 109.5(8) . . ?
C2 Si1 C3 89.0(9) . . ?
C4 Si1 C1 119.6(9) . . ?
C4 Si1 C2 125.6(10) . . ?
C4 Si1 C3 86.8(8) . . ?
C5 Si2 C6 110.3(7) . . ?
C5 Si2 C7 114.5(7) . . ?
C5 Si2 C8 110.6(7) . . ?
C6 Si2 C7 107.7(8) . . ?
C8 Si2 C6 105.4(8) . . ?
C8 Si2 C7 107.8(8) . . ?
C9 Si3 C11 115.7(9) . . ?
C10 Si3 C9 111.2(8) . . ?
C10 Si3 C11 93.3(10) . . ?
C12 Si3 C9 110.4(9) . . ?
C12 Si3 C10 115.5(11) . . ?
C12 Si3 C11 110.0(10) . . ?
C1 Yb1 N3 90.9(4) . . ?
C1 Yb1 N1 88.2(4) . . ?
C5 Yb1 N3 87.5(4) . . ?
C5 Yb1 C1 120.2(5) . . ?
C5 Yb1 N1 92.3(4) . . ?
C9 Yb1 N3 89.5(4) . . ?
C9 Yb1 C1 122.6(5) . . ?
C9 Yb1 C5 117.2(5) . . ?
C9 Yb1 N1 91.7(4) . . ?
N1 Yb1 N3 178.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C20 C21 C22 0.0 . . . . ?
C20 N3 C24 C23 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 N4 178.4(10) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 N4 C25 -2.6(16) . . . . ?
C21 C22 N4 C26 -175.2(11) . . . . ?
C22 C23 C24 N3 0.0 . . . . ?
C23 C22 N4 C25 175.8(11) . . . . ?
C23 C22 N4 C26 3.2(16) . . . . ?
C24 N3 C20 C21 0.0 . . . . ?
C13 C14 C15 C16 5(2) . . . . ?
C13 C14 C15 N2 -179.6(15) . . . . ?
C14 C13 N1 C17 2(2) . . . . ?
C14 C13 N1 Yb1 -176.3(11) . . . . ?
C14 C15 C16 C17 -4(2) . . . . ?
C14 C15 N2 C18 1(2) . . . . ?
C14 C15 N2 C19 -178.7(15) . . . . ?
C15 C16 C17 N1 2(3) . . . . ?
C16 C15 N2 C18 176.1(15) . . . . ?
C16 C15 N2 C19 -4(2) . . . . ?
C16 C17 N1 C13 -1(2) . . . . ?
C16 C17 N1 Yb1 177.5(12) . . . . ?
N1 C13 C14 C15 -4(2) . . . . ?
N2 C15 C16 C17 -179.3(16) . . . . ?
N4 C22 C23 C24 -178.4(10) . . . . ?
Yb1 N3 C20 C21 177.0(5) . . . . ?
Yb1 N3 C24 C23 -176.7(6) . . . . ?
Yb1 C1 Si1 C2 25.9(12) . . . . ?
Yb1 C1 Si1 C3 -71.5(11) . . . . ?
Yb1 C1 Si1 C4 -169.2(10) . . . . ?
Yb1 C5 Si2 C6 59.5(10) . . . . ?
Yb1 C5 Si2 C7 -178.8(8) . . . . ?
Yb1 C5 Si2 C8 -56.8(10) . . . . ?
Yb1 C9 Si3 C10 -86.9(11) . . . . ?
Yb1 C9 Si3 C11 168.4(10) . . . . ?
Yb1 C9 Si3 C12 42.7(13) . . . . ?

_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_2e
_database_code_depnum_ccdc_archive 'CCDC 1574063'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H90 N4 O6 Si2 Yb2'
_chemical_formula_sum            'C62 H90 N4 O6 Si2 Yb2'
_chemical_formula_weight         1389.63
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   30.273(4)
_cell_length_b                   15.0332(17)
_cell_length_c                   22.541(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.311(3)
_cell_angle_gamma                90
_cell_volume                     9031(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.664
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1596
_diffrn_reflns_av_unetI/netI     0.1545
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49016
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         1.555
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4794
_reflns_number_total             10228
_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 SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         2.770
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     691
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      0.950
_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)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1610
_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
 C25-C26
 1.54 with sigma of 0.01
 C29-C30
 1.54 with sigma of 0.01
3. Rigid bond restraints
 Si1, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C10, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C25, C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C25 \\sim C26 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Si1) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O2) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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
C1 C 0.2792(4) 0.9441(5) 0.9609(5) 0.0591(16) Uani 1 1 d . U . . .
C2 C 0.2996(4) 1.0241(5) 0.9582(4) 0.0634(16) Uani 1 1 d . U . . .
H2 H 0.304390 1.073207 0.985689 0.076 Uiso 1 1 calc R . . . .
C3 C 0.3120(4) 1.0178(5) 0.9060(4) 0.0622(17) Uani 1 1 d . U . . .
C4 C 0.3351(4) 1.0754(6) 0.8788(5) 0.0685(19) Uani 1 1 d . U . . .
H4 H 0.345410 1.132247 0.896145 0.082 Uiso 1 1 calc R . . . .
C5 C 0.3419(4) 1.0443(6) 0.8254(5) 0.0707(19) Uani 1 1 d . U . . .
H5 H 0.357748 1.080639 0.807877 0.085 Uiso 1 1 calc R . . . .
C6 C 0.3257(4) 0.9615(6) 0.7980(5) 0.0663(19) Uani 1 1 d . U . . .
H6 H 0.329809 0.943889 0.761362 0.080 Uiso 1 1 calc R . . . .
C7 C 0.3034(4) 0.9032(6) 0.8237(5) 0.0654(17) Uani 1 1 d . U . . .
H7 H 0.291995 0.847571 0.804432 0.078 Uiso 1 1 calc R . . . .
C8 C 0.2987(4) 0.9313(5) 0.8793(4) 0.0613(16) Uani 1 1 d . U . . .
C9 C 0.2579(4) 0.9112(5) 1.0025(4) 0.0586(16) Uani 1 1 d . U . . .
C10 C 0.2759(5) 1.0285(6) 1.0806(5) 0.0703(18) Uani 1 1 d . U . . .
C11 C 0.2491(5) 1.1084(6) 1.0700(5) 0.0732(18) Uani 1 1 d . U . . .
C12 C 0.2770(5) 1.1832(7) 1.1037(5) 0.088(2) Uani 1 1 d . U . . .
H12 H 0.260428 1.237079 1.098534 0.105 Uiso 1 1 calc R . . . .
C13 C 0.3257(5) 1.1804(7) 1.1423(6) 0.089(2) Uani 1 1 d . U . . .
H13 H 0.341973 1.232898 1.162945 0.106 Uiso 1 1 calc R . . . .
C14 C 0.3540(5) 1.1063(6) 1.1543(5) 0.087(2) Uani 1 1 d . U . . .
H14 H 0.388497 1.105709 1.182324 0.104 Uiso 1 1 calc R . . . .
C15 C 0.3260(5) 1.0288(6) 1.1200(5) 0.0756(19) Uani 1 1 d . U . . .
H15 H 0.343433 0.975900 1.125200 0.091 Uiso 1 1 calc R . . . .
C16 C 0.1938(5) 1.1122(6) 1.0290(5) 0.080(2) Uani 1 1 d . U . . .
C17 C 0.1719(5) 1.2080(7) 1.0247(6) 0.110(3) Uani 1 1 d . U . . .
H17A H 0.184606 1.232002 1.069252 0.165 Uiso 1 1 calc GR . . . .
H17B H 0.135983 1.204979 1.003541 0.165 Uiso 1 1 calc GR . . . .
H17C H 0.181839 1.245529 0.998605 0.165 Uiso 1 1 calc GR . . . .
C18 C 0.1668(5) 1.0510(7) 1.0568(6) 0.096(3) Uani 1 1 d . U . . .
H18A H 0.179975 0.991819 1.062181 0.143 Uiso 1 1 calc GR . . . .
H18B H 0.131457 1.050203 1.025830 0.143 Uiso 1 1 calc GR . . . .
H18C H 0.172052 1.073165 1.099630 0.143 Uiso 1 1 calc GR . . . .
C19 C 0.1755(4) 1.0851(7) 0.9532(5) 0.093(3) Uani 1 1 d . U . . .
H19A H 0.193290 1.119572 0.935513 0.140 Uiso 1 1 calc GR . . . .
H19B H 0.140174 1.096274 0.927197 0.140 Uiso 1 1 calc GR . . . .
H19C H 0.181971 1.023029 0.950932 0.140 Uiso 1 1 calc GR . . . .
C20 C 0.1780(4) 0.7237(5) 0.8379(4) 0.062(2) Uani 1 1 d . U . . .
H20A H 0.177478 0.668866 0.814886 0.075 Uiso 1 1 calc R . . . .
H20B H 0.158157 0.712409 0.860501 0.075 Uiso 1 1 calc R . . . .
C21 C 0.1446(4) 0.9199(6) 0.8035(5) 0.079(3) Uani 1 1 d . U . . .
H21A H 0.125556 0.923293 0.827429 0.118 Uiso 1 1 calc GR . . . .
H21B H 0.131157 0.960995 0.766491 0.118 Uiso 1 1 calc GR . . . .
H21C H 0.179000 0.934762 0.833446 0.118 Uiso 1 1 calc GR . . . .
C22 C 0.1658(4) 0.8108(7) 0.7092(5) 0.087(3) Uani 1 1 d . U . . .
H22A H 0.197721 0.840352 0.729894 0.131 Uiso 1 1 calc GR . . . .
H22B H 0.142716 0.843861 0.670332 0.131 Uiso 1 1 calc GR . . . .
H22C H 0.169705 0.752013 0.695664 0.131 Uiso 1 1 calc GR . . . .
C23 C 0.0730(5) 0.7752(8) 0.7213(6) 0.118(4) Uani 1 1 d . U . . .
H23A H 0.057935 0.777596 0.750430 0.177 Uiso 1 1 calc GR . . . .
H23B H 0.069284 0.716446 0.702943 0.177 Uiso 1 1 calc GR . . . .
H23C H 0.056651 0.817275 0.685312 0.177 Uiso 1 1 calc GR . . . .
C24 C 0.3753(4) 0.6644(7) 1.0450(6) 0.089(3) Uani 1 1 d . U . . .
H24A H 0.361745 0.652783 1.075562 0.107 Uiso 1 1 calc R . . . .
H24B H 0.370275 0.611639 1.017712 0.107 Uiso 1 1 calc R . . . .
C25 C 0.4274(5) 0.6834(7) 1.0825(7) 0.121(3) Uani 1 1 d D U . . .
H25A H 0.446652 0.642519 1.070427 0.145 Uiso 1 1 calc R . . . .
H25B H 0.438673 0.677959 1.130471 0.145 Uiso 1 1 calc R . . . .
C26 C 0.4340(5) 0.7774(7) 1.0651(7) 0.130(4) Uani 1 1 d D U . . .
H26A H 0.450571 0.812739 1.105809 0.156 Uiso 1 1 calc R . . . .
H26B H 0.454591 0.777910 1.042753 0.156 Uiso 1 1 calc R . . . .
C27 C 0.3854(4) 0.8143(7) 1.0212(6) 0.093(2) Uani 1 1 d . U . . .
H27A H 0.384889 0.840189 0.981536 0.112 Uiso 1 1 calc R . . . .
H27B H 0.376788 0.859996 1.044388 0.112 Uiso 1 1 calc R . . . .
C28 C 0.3469(4) 0.6789(7) 0.8682(5) 0.084(2) Uani 1 1 d . U . . .
H28A H 0.368712 0.637704 0.902893 0.101 Uiso 1 1 calc R . . . .
H28B H 0.360900 0.738272 0.880045 0.101 Uiso 1 1 calc R . . . .
C29 C 0.3408(4) 0.6519(8) 0.8006(6) 0.105(3) Uani 1 1 d D U . . .
H29A H 0.369451 0.617476 0.805560 0.126 Uiso 1 1 calc R . . . .
H29B H 0.337351 0.703831 0.773171 0.126 Uiso 1 1 calc R . . . .
C30 C 0.2936(4) 0.5963(8) 0.7693(6) 0.109(3) Uani 1 1 d D U . . .
H30A H 0.274810 0.607500 0.721237 0.130 Uiso 1 1 calc R . . . .
H30B H 0.301790 0.533550 0.776314 0.130 Uiso 1 1 calc R . . . .
C31 C 0.2642(4) 0.6222(7) 0.8022(5) 0.086(2) Uani 1 1 d . U . . .
H31A H 0.234895 0.655751 0.771353 0.103 Uiso 1 1 calc R . . . .
H31B H 0.253033 0.569730 0.816454 0.103 Uiso 1 1 calc R . . . .
N1 N 0.2775(3) 0.8841(4) 0.9124(3) 0.0518(18) Uani 1 1 d . . . . .
N2 N 0.2532(3) 0.9465(4) 1.0518(3) 0.056(2) Uani 1 1 d . . . . .
O1 O 0.2404(2) 0.8294(3) 0.9869(2) 0.0484(15) Uani 1 1 d . U . . .
O2 O 0.3494(2) 0.7387(4) 1.0021(3) 0.0667(16) Uani 1 1 d . U . . .
O3 O 0.2959(3) 0.6761(4) 0.8600(3) 0.0624(17) Uani 1 1 d . U . . .
Si1 Si 0.14106(12) 0.80330(18) 0.77050(13) 0.0683(8) Uani 1 1 d . U . . .
Yb1 Yb 0.26085(2) 0.73766(2) 0.92462(2) 0.04601(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.369(11) . ?
C1 C9 1.453(10) . ?
C1 N1 1.398(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(10) . ?
C3 C4 1.422(11) . ?
C3 C8 1.409(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(11) . ?
C8 N1 1.388(9) . ?
C9 N2 1.298(9) . ?
C9 O1 1.320(9) . ?
C9 Yb1 2.986(8) 7_567 ?
C10 C11 1.405(13) . ?
C10 C15 1.348(14) . ?
C10 N2 1.410(11) . ?
C11 C12 1.395(14) . ?
C11 C16 1.482(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.311(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.432(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.568(13) . ?
C16 C18 1.547(13) . ?
C16 C19 1.579(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 Si1 1.838(9) . ?
C20 Yb1 2.346(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si1 1.887(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si1 1.862(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si1 1.868(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.422(14) . ?
C24 O2 1.441(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.505(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.439(15) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 O2 1.489(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.500(13) . ?
C28 O3 1.467(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.512(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.455(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 O3 1.446(11) . ?
N1 Yb1 2.304(6) . ?
N2 Yb1 2.888(6) 7_567 ?
O1 Yb1 2.251(5) 7_567 ?
O1 Yb1 2.254(4) . ?
O2 Yb1 2.408(6) . ?
O3 Yb1 2.359(5) . ?
Yb1 Yb1 3.7731(8) 7_567 ?

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 C9 132.6(8) . . ?
C2 C1 N1 112.4(7) . . ?
N1 C1 C9 115.0(7) . . ?
C1 C2 H2 126.7 . . ?
C1 C2 C3 106.6(7) . . ?
C3 C2 H2 126.7 . . ?
C2 C3 C4 134.8(8) . . ?
C2 C3 C8 106.6(7) . . ?
C8 C3 C4 118.5(8) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(8) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(8) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(8) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.5(8) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 C3 122.2(8) . . ?
N1 C8 C3 110.7(7) . . ?
N1 C8 C7 126.9(8) . . ?
C1 C9 Yb1 150.2(6) . 7_567 ?
N2 C9 C1 132.5(8) . . ?
N2 C9 O1 114.6(7) . . ?
N2 C9 Yb1 73.1(4) . 7_567 ?
O1 C9 C1 112.9(7) . . ?
O1 C9 Yb1 44.8(3) . 7_567 ?
C11 C10 N2 123.6(11) . . ?
C15 C10 C11 119.2(10) . . ?
C15 C10 N2 117.2(9) . . ?
C10 C11 C16 121.9(9) . . ?
C12 C11 C10 116.5(12) . . ?
C12 C11 C16 121.5(10) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.3(11) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 117.7 . . ?
C12 C13 C14 124.5(12) . . ?
C14 C13 H13 117.7 . . ?
C13 C14 H14 123.0 . . ?
C13 C14 C15 114.0(12) . . ?
C15 C14 H14 123.0 . . ?
C10 C15 C14 123.4(10) . . ?
C10 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C11 C16 C17 113.1(9) . . ?
C11 C16 C18 112.6(9) . . ?
C11 C16 C19 112.1(9) . . ?
C17 C16 C19 104.4(8) . . ?
C18 C16 C17 106.4(9) . . ?
C18 C16 C19 107.7(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 105.9 . . ?
Si1 C20 H20A 105.2 . . ?
Si1 C20 H20B 105.2 . . ?
Si1 C20 Yb1 128.4(5) . . ?
Yb1 C20 H20A 105.2 . . ?
Yb1 C20 H20B 105.2 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C25 C24 O2 109.9(9) . . ?
O2 C24 H24A 109.7 . . ?
O2 C24 H24B 109.7 . . ?
C24 C25 H25A 110.5 . . ?
C24 C25 H25B 110.5 . . ?
C24 C25 C26 106.2(10) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 C25 108.8(10) . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C26 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
C26 C27 O2 105.9(9) . . ?
H27A C27 H27B 108.7 . . ?
O2 C27 H27A 110.6 . . ?
O2 C27 H27B 110.6 . . ?
H28A C28 H28B 108.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
O3 C28 H28A 110.9 . . ?
O3 C28 H28B 110.9 . . ?
O3 C28 C29 104.5(9) . . ?
C28 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
C28 C29 C30 104.9(9) . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 C29 106.6(10) . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C30 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O3 C31 C30 107.7(9) . . ?
O3 C31 H31A 110.2 . . ?
O3 C31 H31B 110.2 . . ?
C1 N1 Yb1 116.9(5) . . ?
C8 N1 C1 103.6(7) . . ?
C8 N1 Yb1 137.4(5) . . ?
C9 N2 C10 121.6(7) . . ?
C9 N2 Yb1 81.5(4) . 7_567 ?
C10 N2 Yb1 146.7(6) . 7_567 ?
C9 O1 Yb1 122.9(5) . . ?
C9 O1 Yb1 110.8(4) . 7_567 ?
Yb1 O1 Yb1 113.8(2) 7_567 . ?
C24 O2 C27 107.9(8) . . ?
C24 O2 Yb1 123.1(6) . . ?
C27 O2 Yb1 128.7(5) . . ?
C28 O3 Yb1 131.8(5) . . ?
C31 O3 C28 109.7(7) . . ?
C31 O3 Yb1 118.4(6) . . ?
C20 Si1 C21 112.3(4) . . ?
C20 Si1 C22 110.6(4) . . ?
C20 Si1 C23 114.3(5) . . ?
C22 Si1 C21 105.6(5) . . ?
C22 Si1 C23 107.0(6) . . ?
C23 Si1 C21 106.5(5) . . ?
C9 Yb1 Yb1 54.44(15) 7_567 7_567 ?
C20 Yb1 C9 89.1(3) . 7_567 ?
C20 Yb1 N2 82.8(2) . 7_567 ?
C20 Yb1 O2 170.9(2) . . ?
C20 Yb1 O3 93.8(3) . . ?
C20 Yb1 Yb1 100.7(2) . 7_567 ?
N1 Yb1 C9 153.1(2) . 7_567 ?
N1 Yb1 C20 101.2(3) . . ?
N1 Yb1 N2 176.0(2) . 7_567 ?
N1 Yb1 O2 81.3(2) . . ?
N1 Yb1 O3 96.5(2) . . ?
N1 Yb1 Yb1 98.91(16) . 7_567 ?
N2 Yb1 C9 25.47(18) 7_567 7_567 ?
N2 Yb1 Yb1 79.91(13) 7_567 7_567 ?
O1 Yb1 C9 86.3(2) . 7_567 ?
O1 Yb1 C9 24.4(2) 7_567 7_567 ?
O1 Yb1 C20 94.2(3) . . ?
O1 Yb1 C20 103.7(3) 7_567 . ?
O1 Yb1 N1 68.3(2) . . ?
O1 Yb1 N1 129.1(2) 7_567 . ?
O1 Yb1 N2 111.33(18) . 7_567 ?
O1 Yb1 N2 48.85(17) 7_567 7_567 ?
O1 Yb1 O1 66.2(2) 7_567 . ?
O1 Yb1 O2 94.8(2) . . ?
O1 Yb1 O2 80.9(2) 7_567 . ?
O1 Yb1 O3 124.95(19) 7_567 . ?
O1 Yb1 O3 163.94(19) . . ?
O1 Yb1 Yb1 33.08(12) . 7_567 ?
O1 Yb1 Yb1 33.13(12) 7_567 7_567 ?
O2 Yb1 C9 92.4(2) . 7_567 ?
O2 Yb1 N2 94.8(2) . 7_567 ?
O2 Yb1 Yb1 87.44(15) . 7_567 ?
O3 Yb1 C9 107.7(2) . 7_567 ?
O3 Yb1 N2 83.47(19) . 7_567 ?
O3 Yb1 O2 77.2(2) . . ?
O3 Yb1 Yb1 156.31(14) . 7_567 ?

_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_2eb
_database_code_depnum_ccdc_archive 'CCDC 1574065'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H84 N6 O6 Si2 Yb2'
_chemical_formula_sum            'C68 H84 N6 O6 Si2 Yb2'
_chemical_formula_weight         1483.67
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.095(4)
_cell_length_b                   14.589(6)
_cell_length_c                   16.114(6)
_cell_angle_alpha                112.592(4)
_cell_angle_beta                 91.520(5)
_cell_angle_gamma                110.684(5)
_cell_volume                     2212.8(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1349 before and 0.0755 after correction. The Ratio of minimum to maximum transmission is 0.5543. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21550
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.711
_diffrn_reflns_theta_min         1.394
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_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                6607
_reflns_number_total             8258
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         4.153
_refine_diff_density_min         -3.401
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     679
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.094
_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)+(0.1398P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2032
_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
 C32-C33
 1.5 with sigma of 0.02
 C33-C34
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Yb1, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 N1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N3, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N3, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Yb1 \\sim C26: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.007
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si1) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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
C1 C 0.2866(7) 0.5573(6) 0.4249(5) 0.0514(13) Uani 1 1 d . U . . .
C2 C 0.1954(8) 0.5667(7) 0.3716(6) 0.0579(14) Uani 1 1 d . U . . .
H2 H 0.127214 0.510106 0.325379 0.070 Uiso 1 1 calc R . . . .
C3 C 0.2250(8) 0.6777(6) 0.4004(6) 0.0567(14) Uani 1 1 d . U . . .
C4 C 0.1710(9) 0.7389(7) 0.3759(7) 0.0700(17) Uani 1 1 d . U . . .
H4 H 0.098843 0.705739 0.328699 0.084 Uiso 1 1 calc R . . . .
C5 C 0.2254(9) 0.8464(7) 0.4220(7) 0.0708(17) Uani 1 1 d . U . . .
H5 H 0.187533 0.886654 0.406583 0.085 Uiso 1 1 calc R . . . .
C6 C 0.3362(9) 0.9021(8) 0.4923(7) 0.0701(18) Uani 1 1 d . U . . .
H6 H 0.369571 0.977120 0.521955 0.084 Uiso 1 1 calc R . . . .
C7 C 0.3952(9) 0.8459(7) 0.5171(7) 0.0653(16) Uani 1 1 d . U . . .
H7 H 0.470216 0.881826 0.562313 0.078 Uiso 1 1 calc R . . . .
C8 C 0.3393(7) 0.7325(6) 0.4722(5) 0.0532(13) Uani 1 1 d . U . . .
C9 C 0.3013(7) 0.4648(6) 0.4308(5) 0.0494(13) Uani 1 1 d . U . . .
C10 C 0.1798(7) 0.3303(7) 0.2871(5) 0.0559(14) Uani 1 1 d . U . . .
C11 C 0.0437(9) 0.2688(8) 0.2628(6) 0.0680(17) Uani 1 1 d . U . . .
C12 C -0.0165(10) 0.2424(8) 0.1746(7) 0.0791(19) Uani 1 1 d . U . . .
H12 H -0.107019 0.205287 0.157468 0.095 Uiso 1 1 calc R . . . .
C13 C 0.0540(10) 0.2697(8) 0.1122(7) 0.083(2) Uani 1 1 d . U . . .
H13 H 0.010978 0.249886 0.053871 0.100 Uiso 1 1 calc R . . . .
C14 C 0.1836(10) 0.3243(8) 0.1357(6) 0.079(2) Uani 1 1 d . U . . .
H14 H 0.230154 0.341528 0.092892 0.095 Uiso 1 1 calc R . . . .
C15 C 0.2504(9) 0.3561(7) 0.2222(5) 0.0634(16) Uani 1 1 d . U . . .
H15 H 0.340879 0.394126 0.237427 0.076 Uiso 1 1 calc R . . . .
C16 C -0.0377(9) 0.2327(8) 0.3301(7) 0.0730(19) Uani 1 1 d . U . . .
C17 C -0.0269(11) 0.3296(9) 0.4164(8) 0.089(3) Uani 1 1 d . U . . .
H17A H -0.052058 0.377995 0.400176 0.134 Uiso 1 1 calc GR . . . .
H17B H 0.061963 0.366372 0.449315 0.134 Uiso 1 1 calc GR . . . .
H17C H -0.083877 0.305649 0.454251 0.134 Uiso 1 1 calc GR . . . .
C18 C 0.0119(11) 0.1573(9) 0.3521(8) 0.093(3) Uani 1 1 d . U . . .
H18A H 0.103081 0.195271 0.380039 0.140 Uiso 1 1 calc GR . . . .
H18B H 0.000901 0.095662 0.296651 0.140 Uiso 1 1 calc GR . . . .
H18C H -0.037341 0.133821 0.393446 0.140 Uiso 1 1 calc GR . . . .
C19 C -0.1816(10) 0.1684(9) 0.2842(9) 0.095(3) Uani 1 1 d . U . . .
H19A H -0.232386 0.151702 0.327631 0.143 Uiso 1 1 calc GR . . . .
H19B H -0.190820 0.102529 0.233629 0.143 Uiso 1 1 calc GR . . . .
H19C H -0.212365 0.210347 0.262348 0.143 Uiso 1 1 calc GR . . . .
C20 C 0.4122(10) 0.6663(8) 0.7560(7) 0.0711(17) Uani 1 1 d . U . . .
C21 C 0.2846(11) 0.6020(9) 0.7153(9) 0.090(2) Uani 1 1 d . U . . .
H21 H 0.256173 0.586718 0.654878 0.107 Uiso 1 1 calc R . . . .
C22 C 0.1937(13) 0.5576(10) 0.7652(10) 0.102(2) Uani 1 1 d . U . . .
H22 H 0.106793 0.512184 0.737861 0.123 Uiso 1 1 calc R . . . .
C23 C 0.2377(13) 0.5833(10) 0.8493(10) 0.103(2) Uani 1 1 d . U . . .
H23 H 0.177133 0.558265 0.882402 0.124 Uiso 1 1 calc R . . . .
C24 C 0.3656(12) 0.6444(9) 0.8949(9) 0.098(3) Uani 1 1 d . U . . .
H24 H 0.392017 0.657060 0.954885 0.118 Uiso 1 1 calc R . . . .
C25 C 0.4534(11) 0.6863(9) 0.8452(8) 0.088(2) Uani 1 1 d . U . . .
H25 H 0.540985 0.728297 0.872691 0.105 Uiso 1 1 calc R . . . .
C26 C 0.5568(9) 0.8080(7) 0.7194(6) 0.0621(15) Uani 1 1 d . U . . .
C27 C 0.5486(9) 0.9023(7) 0.7973(7) 0.0737(19) Uani 1 1 d . U . . .
H27A H 0.489932 0.874964 0.833653 0.088 Uiso 1 1 calc R . . . .
H27B H 0.509130 0.938061 0.772261 0.088 Uiso 1 1 calc R . . . .
C28 C 0.8094(15) 0.9525(13) 0.9130(12) 0.136(4) Uani 1 1 d . U . . .
H28A H 0.815651 0.894147 0.861369 0.204 Uiso 1 1 calc GR . . . .
H28B H 0.771821 0.926325 0.956566 0.204 Uiso 1 1 calc GR . . . .
H28C H 0.895410 1.008137 0.941092 0.204 Uiso 1 1 calc GR . . . .
C29 C 0.6745(15) 1.1154(11) 0.9597(11) 0.136(5) Uani 1 1 d . U . . .
H29A H 0.755435 1.176941 0.990166 0.204 Uiso 1 1 calc GR . . . .
H29B H 0.632674 1.092522 1.003745 0.204 Uiso 1 1 calc GR . . . .
H29C H 0.617855 1.134473 0.929469 0.204 Uiso 1 1 calc GR . . . .
C30 C 0.8210(15) 1.0639(13) 0.8055(12) 0.151(5) Uani 1 1 d . U . . .
H30A H 0.910286 1.095813 0.836955 0.226 Uiso 1 1 calc GR . . . .
H30B H 0.798374 1.118022 0.797239 0.226 Uiso 1 1 calc GR . . . .
H30C H 0.811306 1.007147 0.746804 0.226 Uiso 1 1 calc GR . . . .
C31 C 0.7180(13) 0.8360(9) 0.4796(9) 0.092(2) Uani 1 1 d . U . . .
H31A H 0.748659 0.887783 0.543155 0.110 Uiso 1 1 calc R . . . .
H31B H 0.642463 0.843000 0.455117 0.110 Uiso 1 1 calc R . . . .
C32 C 0.8226(15) 0.8552(10) 0.4266(10) 0.114(3) Uani 1 1 d D U . . .
H32A H 0.809905 0.894809 0.393021 0.136 Uiso 1 1 calc R . . . .
H32B H 0.907640 0.896681 0.466973 0.136 Uiso 1 1 calc R . . . .
C33 C 0.8154(15) 0.7514(10) 0.3647(10) 0.113(3) Uani 1 1 d D U . . .
H33A H 0.902447 0.750685 0.362877 0.136 Uiso 1 1 calc R . . . .
H33B H 0.773963 0.732605 0.303454 0.136 Uiso 1 1 calc R . . . .
C34 C 0.7374(15) 0.6761(10) 0.3999(9) 0.104(3) Uani 1 1 d D U . . .
H34A H 0.667484 0.616237 0.351375 0.125 Uiso 1 1 calc R . . . .
H34B H 0.792077 0.647413 0.421330 0.125 Uiso 1 1 calc R . . . .
N1 N 0.3759(6) 0.6601(5) 0.4873(4) 0.0476(12) Uani 1 1 d . U . . .
N2 N 0.2557(6) 0.3640(5) 0.3742(4) 0.0458(12) Uani 1 1 d . U . . .
N3 N 0.4998(6) 0.7062(5) 0.7037(4) 0.0561(13) Uani 1 1 d . U . . .
O1 O 0.3846(5) 0.4905(3) 0.5067(3) 0.0487(11) Uani 1 1 d . . . . .
O2 O 0.6245(6) 0.8283(4) 0.6616(4) 0.0656(14) Uani 1 1 d . . . . .
O3 O 0.6838(6) 0.7281(5) 0.4720(4) 0.0687(14) Uani 1 1 d . U . . .
Si1 Si 0.7080(3) 1.0061(2) 0.8757(2) 0.0983(10) Uani 1 1 d . U . . .
Yb1 Yb 0.55663(3) 0.65562(2) 0.56051(2) 0.04938(17) Uani 1 1 d . 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
C1 C2 1.386(11) . ?
C1 C9 1.453(10) . ?
C1 N1 1.407(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.408(12) . ?
C3 C4 1.396(11) . ?
C3 C8 1.443(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.337(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.407(12) . ?
C8 N1 1.354(9) . ?
C9 N2 1.292(9) . ?
C9 O1 1.354(8) . ?
C9 Yb1 2.779(7) 2_666 ?
C10 C11 1.407(12) . ?
C10 C15 1.408(12) . ?
C10 N2 1.427(9) . ?
C11 C12 1.401(12) . ?
C11 C16 1.556(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.332(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.520(14) . ?
C16 C18 1.535(14) . ?
C16 C19 1.524(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.362(15) . ?
C20 C25 1.381(15) . ?
C20 N3 1.419(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.436(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.289(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.498(11) . ?
C26 N3 1.307(10) . ?
C26 O2 1.270(10) . ?
C26 Yb1 2.669(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 Si1 1.880(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si1 1.785(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 Si1 1.816(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 Si1 1.905(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.471(15) . ?
C31 O3 1.437(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.429(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.452(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 O3 1.399(12) . ?
N1 Yb1 2.333(6) . ?
N2 Yb1 2.462(6) 2_666 ?
N3 Yb1 2.316(6) . ?
O1 Yb1 2.321(4) 2_666 ?
O1 Yb1 2.293(5) . ?
O2 Yb1 2.238(5) . ?
O3 Yb1 2.314(6) . ?
Yb1 Yb1 3.8774(17) 2_666 ?

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 C9 132.7(7) . . ?
C2 C1 N1 110.5(7) . . ?
N1 C1 C9 116.7(6) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 C3 107.3(7) . . ?
C3 C2 H2 126.3 . . ?
C2 C3 C8 105.5(6) . . ?
C4 C3 C2 135.5(8) . . ?
C4 C3 C8 119.0(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(8) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.0 . . ?
C4 C5 C6 124.0(8) . . ?
C6 C5 H5 118.0 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(9) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(9) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C3 120.4(7) . . ?
N1 C8 C3 110.5(7) . . ?
N1 C8 C7 129.1(7) . . ?
C1 C9 Yb1 154.0(5) . 2_666 ?
N2 C9 C1 131.6(7) . . ?
N2 C9 O1 114.5(6) . . ?
N2 C9 Yb1 62.4(4) . 2_666 ?
O1 C9 C1 113.8(6) . . ?
O1 C9 Yb1 56.4(3) . 2_666 ?
C11 C10 C15 120.3(7) . . ?
C11 C10 N2 123.5(7) . . ?
C15 C10 N2 116.1(7) . . ?
C10 C11 C16 122.5(8) . . ?
C12 C11 C10 116.5(9) . . ?
C12 C11 C16 121.0(8) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(9) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(9) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(9) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.3(8) . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C11 111.1(8) . . ?
C17 C16 C18 111.4(9) . . ?
C17 C16 C19 108.8(9) . . ?
C18 C16 C11 108.1(8) . . ?
C19 C16 C11 109.9(8) . . ?
C19 C16 C18 107.6(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.0(10) . . ?
C21 C20 N3 118.7(10) . . ?
C25 C20 N3 122.2(9) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(12) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.2(12) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 H23 116.9 . . ?
C22 C23 C24 126.3(13) . . ?
C24 C23 H23 116.9 . . ?
C23 C24 H24 122.1 . . ?
C23 C24 C25 115.8(13) . . ?
C25 C24 H24 122.1 . . ?
C20 C25 C24 121.2(11) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 Yb1 169.0(6) . . ?
N3 C26 C27 126.8(8) . . ?
N3 C26 Yb1 60.2(4) . . ?
O2 C26 C27 117.0(8) . . ?
O2 C26 N3 116.2(7) . . ?
O2 C26 Yb1 56.6(4) . . ?
C26 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
C26 C27 Si1 116.2(6) . . ?
H27A C27 H27B 107.4 . . ?
Si1 C27 H27A 108.2 . . ?
Si1 C27 H27B 108.2 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
O3 C31 H31A 110.4 . . ?
O3 C31 H31B 110.4 . . ?
O3 C31 C32 106.5(9) . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 C31 106.7(10) . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C32 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C32 C33 C34 105.7(10) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O3 C34 C33 110.2(9) . . ?
O3 C34 H34A 109.6 . . ?
O3 C34 H34B 109.6 . . ?
C1 N1 Yb1 113.3(4) . . ?
C8 N1 C1 106.2(6) . . ?
C8 N1 Yb1 139.0(5) . . ?
C9 N2 C10 119.2(6) . . ?
C9 N2 Yb1 89.9(4) . 2_666 ?
C10 N2 Yb1 139.4(5) . 2_666 ?
C20 N3 Yb1 142.3(6) . . ?
C26 N3 C20 124.7(7) . . ?
C26 N3 Yb1 90.5(5) . . ?
C9 O1 Yb1 115.7(4) . . ?
C9 O1 Yb1 94.6(4) . 2_666 ?
Yb1 O1 Yb1 114.3(2) . 2_666 ?
C26 O2 Yb1 95.1(5) . . ?
C31 O3 Yb1 125.3(6) . . ?
C34 O3 C31 107.2(7) . . ?
C34 O3 Yb1 127.5(6) . . ?
C27 Si1 C30 108.3(6) . . ?
C28 Si1 C27 114.9(6) . . ?
C28 Si1 C29 119.3(8) . . ?
C28 Si1 C30 97.4(9) . . ?
C29 Si1 C27 108.0(6) . . ?
C29 Si1 C30 107.6(8) . . ?
C9 Yb1 Yb1 52.99(15) 2_666 2_666 ?
C26 Yb1 C9 116.2(2) . 2_666 ?
C26 Yb1 Yb1 139.63(19) . 2_666 ?
N1 Yb1 C9 147.4(2) . 2_666 ?
N1 Yb1 C26 92.1(2) . . ?
N1 Yb1 N2 174.90(18) . 2_666 ?
N1 Yb1 Yb1 95.16(15) . 2_666 ?
N2 Yb1 C9 27.7(2) 2_666 2_666 ?
N2 Yb1 C26 92.9(2) 2_666 . ?
N2 Yb1 Yb1 80.30(15) 2_666 2_666 ?
N3 Yb1 C9 102.1(2) . 2_666 ?
N3 Yb1 C26 29.3(2) . . ?
N3 Yb1 N1 95.2(2) . . ?
N3 Yb1 N2 88.6(2) . 2_666 ?
N3 Yb1 O1 123.8(2) . 2_666 ?
N3 Yb1 Yb1 110.34(16) . 2_666 ?
O1 Yb1 C9 29.06(18) 2_666 2_666 ?
O1 Yb1 C9 82.36(19) . 2_666 ?
O1 Yb1 C26 144.5(2) 2_666 . ?
O1 Yb1 C26 117.6(2) . . ?
O1 Yb1 N1 119.54(19) 2_666 . ?
O1 Yb1 N1 69.71(19) . . ?
O1 Yb1 N2 55.38(18) 2_666 2_666 ?
O1 Yb1 N2 106.88(19) . 2_666 ?
O1 Yb1 N3 91.4(2) . . ?
O1 Yb1 O1 65.7(2) . 2_666 ?
O1 Yb1 O3 125.7(2) . . ?
O1 Yb1 Yb1 33.06(12) . 2_666 ?
O1 Yb1 Yb1 32.60(12) 2_666 2_666 ?
O2 Yb1 C9 119.4(2) . 2_666 ?
O2 Yb1 C26 28.3(2) . . ?
O2 Yb1 N1 93.2(2) . . ?
O2 Yb1 N2 91.7(2) . 2_666 ?
O2 Yb1 N3 57.4(2) . . ?
O2 Yb1 O1 143.6(2) . . ?
O2 Yb1 O1 145.5(2) . 2_666 ?
O2 Yb1 O3 83.9(2) . . ?
O2 Yb1 Yb1 165.85(15) . 2_666 ?
O3 Yb1 C9 94.6(2) . 2_666 ?
O3 Yb1 C26 112.1(2) . . ?
O3 Yb1 N1 88.7(2) . . ?
O3 Yb1 N2 90.5(2) . 2_666 ?
O3 Yb1 N3 141.2(2) . . ?
O3 Yb1 O1 86.07(19) . 2_666 ?
O3 Yb1 Yb1 107.71(16) . 2_666 ?

_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_2d
_database_code_depnum_ccdc_archive 'CCDC 1574062'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H90 Er2 N4 O6 Si2'
_chemical_formula_sum            'C62 H90 Er2 N4 O6 Si2'
_chemical_formula_weight         1378.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   30.328(5)
_cell_length_b                   14.9950(19)
_cell_length_c                   22.623(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.215(3)
_cell_angle_gamma                90
_cell_volume                     9066(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36649
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         1.524
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6978
_reflns_number_total             10241
_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 SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         2.235
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         10241
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.064
_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)+(0.0416P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0876
_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. Rigid bond restraints
 C29, C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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
C1 C 0.22201(13) 0.4440(2) 0.04048(17) 0.0473(8) Uani 1 1 d . . . . .
C2 C 0.20118(15) 0.5244(2) 0.04253(18) 0.0605(10) Uani 1 1 d . . . . .
H2 H 0.196912 0.573767 0.015427 0.073 Uiso 1 1 calc R . . . .
C3 C 0.18759(15) 0.5174(2) 0.09369(18) 0.0576(9) Uani 1 1 d . . . . .
C4 C 0.16445(17) 0.5750(3) 0.1202(2) 0.0752(12) Uani 1 1 d . . . . .
H4 H 0.154235 0.631831 0.102480 0.090 Uiso 1 1 calc R . . . .
C5 C 0.15732(18) 0.5460(3) 0.1724(2) 0.0830(14) Uani 1 1 d . . . . .
H5 H 0.141620 0.583371 0.189540 0.100 Uiso 1 1 calc R . . . .
C6 C 0.17319(18) 0.4611(3) 0.2006(2) 0.0784(13) Uani 1 1 d . . . . .
H6 H 0.169118 0.443984 0.237228 0.094 Uiso 1 1 calc R . . . .
C7 C 0.19438(16) 0.4039(3) 0.1750(2) 0.0662(11) Uani 1 1 d . . . . .
H7 H 0.203984 0.347109 0.193168 0.079 Uiso 1 1 calc R . . . .
C8 C 0.20172(14) 0.4311(2) 0.12089(17) 0.0516(9) Uani 1 1 d . . . . .
C9 C 0.24352(12) 0.4099(2) -0.00092(15) 0.0468(8) Uani 1 1 d . . . . .
C10 C 0.22464(19) 0.5274(2) -0.0789(2) 0.0649(11) Uani 1 1 d . . . . .
C11 C 0.2525(2) 0.6069(3) -0.0689(2) 0.0751(13) Uani 1 1 d . . . . .
C12 C 0.2247(3) 0.6820(3) -0.1020(3) 0.110(2) Uani 1 1 d . . . . .
H12 H 0.241746 0.735689 -0.095810 0.132 Uiso 1 1 calc R . . . .
C13 C 0.1751(3) 0.6821(4) -0.1423(3) 0.121(2) Uani 1 1 d . . . . .
H13 H 0.158882 0.734481 -0.163442 0.146 Uiso 1 1 calc R . . . .
C14 C 0.1479(2) 0.6041(4) -0.1524(2) 0.1026(18) Uani 1 1 d . . . . .
H14 H 0.113381 0.603058 -0.179755 0.123 Uiso 1 1 calc R . . . .
C15 C 0.17415(19) 0.5270(3) -0.1200(2) 0.0757(12) Uani 1 1 d . . . . .
H15 H 0.156680 0.473750 -0.126713 0.091 Uiso 1 1 calc R . . . .
C16 C 0.3082(2) 0.6120(3) -0.0267(3) 0.0927(16) Uani 1 1 d . . . . .
C17 C 0.3254(2) 0.5849(3) 0.0474(2) 0.0951(15) Uani 1 1 d . . . . .
H17A H 0.309672 0.622983 0.065992 0.143 Uiso 1 1 calc GR . . . .
H17B H 0.361107 0.590767 0.073017 0.143 Uiso 1 1 calc GR . . . .
H17C H 0.316099 0.524060 0.048970 0.143 Uiso 1 1 calc GR . . . .
C18 C 0.3299(3) 0.7062(4) -0.0234(3) 0.141(3) Uani 1 1 d . . . . .
H18A H 0.322452 0.724970 -0.067756 0.211 Uiso 1 1 calc GR . . . .
H18B H 0.365472 0.705013 0.004723 0.211 Uiso 1 1 calc GR . . . .
H18C H 0.315126 0.747243 -0.005250 0.211 Uiso 1 1 calc GR . . . .
C19 C 0.3345(2) 0.5504(3) -0.0554(3) 0.114(2) Uani 1 1 d . . . . .
H19A H 0.324053 0.489881 -0.055684 0.171 Uiso 1 1 calc GR . . . .
H19B H 0.370111 0.554588 -0.027903 0.171 Uiso 1 1 calc GR . . . .
H19C H 0.325644 0.568473 -0.100333 0.171 Uiso 1 1 calc GR . . . .
C20 C 0.32365(14) 0.2213(2) 0.16328(18) 0.0551(9) Uani 1 1 d . . . . .
H20A H 0.324928 0.165731 0.185946 0.066 Uiso 1 1 calc R . . . .
H20B H 0.343525 0.211996 0.140546 0.066 Uiso 1 1 calc R . . . .
C21 C 0.4272(2) 0.2721(4) 0.2813(3) 0.129(2) Uani 1 1 d . . . . .
H21A H 0.430316 0.215881 0.303223 0.194 Uiso 1 1 calc GR . . . .
H21B H 0.444015 0.317472 0.314292 0.194 Uiso 1 1 calc GR . . . .
H21C H 0.442152 0.267734 0.252201 0.194 Uiso 1 1 calc GR . . . .
C22 C 0.35586(19) 0.4175(3) 0.1970(2) 0.0894(14) Uani 1 1 d . . . . .
H22A H 0.371895 0.418534 0.169188 0.134 Uiso 1 1 calc GR . . . .
H22B H 0.372603 0.458069 0.233780 0.134 Uiso 1 1 calc GR . . . .
H22C H 0.321500 0.435057 0.170979 0.134 Uiso 1 1 calc GR . . . .
C23 C 0.3344(2) 0.3103(3) 0.2915(2) 0.0969(16) Uani 1 1 d . . . . .
H23A H 0.299436 0.325097 0.268161 0.145 Uiso 1 1 calc GR . . . .
H23B H 0.352285 0.355904 0.323730 0.145 Uiso 1 1 calc GR . . . .
H23C H 0.338720 0.254205 0.314043 0.145 Uiso 1 1 calc GR . . . .
C24 C 0.15362(17) 0.1747(3) 0.1328(2) 0.0808(12) Uani 1 1 d . . . . .
H24A H 0.132248 0.133165 0.098246 0.097 Uiso 1 1 calc R . . . .
H24B H 0.139240 0.233998 0.121008 0.097 Uiso 1 1 calc R . . . .
C25 C 0.1600(3) 0.1469(5) 0.2007(3) 0.138(3) Uani 1 1 d . . . . .
H25A H 0.161232 0.198945 0.226869 0.166 Uiso 1 1 calc R . . . .
H25B H 0.132352 0.109490 0.195486 0.166 Uiso 1 1 calc R . . . .
C26 C 0.2046(3) 0.1002(6) 0.2320(4) 0.160(3) Uani 1 1 d . . . . .
H26A H 0.197842 0.036674 0.229478 0.192 Uiso 1 1 calc R . . . .
H26B H 0.222639 0.116892 0.278980 0.192 Uiso 1 1 calc R . . . .
C27 C 0.23494(19) 0.1200(3) 0.1995(2) 0.0905(15) Uani 1 1 d . . . . .
H27A H 0.264744 0.152807 0.229620 0.109 Uiso 1 1 calc R . . . .
H27B H 0.245017 0.065376 0.186259 0.109 Uiso 1 1 calc R . . . .
C28 C 0.12275(18) 0.1661(3) -0.0465(2) 0.0882(14) Uani 1 1 d . . . . .
H28A H 0.124687 0.113638 -0.020274 0.106 Uiso 1 1 calc R . . . .
H28B H 0.137874 0.152203 -0.074738 0.106 Uiso 1 1 calc R . . . .
C29 C 0.0709(2) 0.1926(5) -0.0874(4) 0.158(3) Uani 1 1 d . U . . .
H29A H 0.062365 0.192972 -0.134471 0.190 Uiso 1 1 calc R . . . .
H29B H 0.048779 0.151246 -0.081240 0.190 Uiso 1 1 calc R . . . .
C30 C 0.0659(3) 0.2780(5) -0.0668(4) 0.163(3) Uani 1 1 d . U . . .
H30A H 0.044889 0.275568 -0.045150 0.196 Uiso 1 1 calc R . . . .
H30B H 0.049893 0.316790 -0.105537 0.196 Uiso 1 1 calc R . . . .
C31 C 0.11420(18) 0.3133(3) -0.0208(3) 0.0982(15) Uani 1 1 d . U . . .
H31A H 0.113723 0.337603 0.018658 0.118 Uiso 1 1 calc R . . . .
H31B H 0.123798 0.360224 -0.041957 0.118 Uiso 1 1 calc R . . . .
Er1 Er 0.23901(2) 0.23459(2) 0.07594(2) 0.04413(6) Uani 1 1 d . . . . .
N1 N 0.22246(11) 0.38413(17) 0.08780(13) 0.0491(7) Uani 1 1 d . . . . .
N2 N 0.24806(12) 0.44414(17) -0.04993(14) 0.0534(7) Uani 1 1 d . . . . .
O1 O 0.26155(9) 0.32771(13) 0.01569(11) 0.0493(6) Uani 1 1 d . . . . .
O2 O 0.20378(10) 0.17344(16) 0.14104(13) 0.0631(7) Uani 1 1 d . . . . .
O3 O 0.14854(10) 0.23962(16) -0.00274(14) 0.0636(7) Uani 1 1 d . . . . .
Si1 Si 0.35892(5) 0.30174(8) 0.23022(6) 0.0664(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.373(4) . ?
C1 C9 1.463(4) . ?
C1 N1 1.392(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(5) . ?
C3 C4 1.413(5) . ?
C3 C8 1.411(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.355(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(5) . ?
C8 N1 1.377(4) . ?
C9 Er1 2.951(3) 7 ?
C9 N2 1.287(4) . ?
C9 O1 1.329(4) . ?
C10 C11 1.416(6) . ?
C10 C15 1.365(6) . ?
C10 N2 1.433(4) . ?
C11 C12 1.395(7) . ?
C11 C16 1.499(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.342(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.557(6) . ?
C16 C18 1.545(6) . ?
C16 C19 1.548(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 Er1 2.395(4) . ?
C20 Si1 1.833(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si1 1.888(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si1 1.876(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si1 1.862(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.512(6) . ?
C24 O2 1.443(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.385(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.454(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 O2 1.450(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.454(7) . ?
C28 O3 1.440(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.395(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.439(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 O3 1.439(5) . ?
Er1 Er1 3.8249(6) 7 ?
Er1 N1 2.341(3) . ?
Er1 N2 2.811(3) 7 ?
Er1 O1 2.266(2) 7 ?
Er1 O1 2.2708(19) . ?
Er1 O2 2.375(2) . ?
Er1 O3 2.467(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 132.8(3) . . ?
C2 C1 N1 112.2(3) . . ?
N1 C1 C9 115.0(3) . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.3(3) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 C4 134.6(3) . . ?
C2 C3 C8 106.3(3) . . ?
C8 C3 C4 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 120.4(3) . . ?
N1 C8 C3 110.8(3) . . ?
N1 C8 C7 128.8(3) . . ?
C1 C9 Er1 151.6(2) . 7 ?
N2 C9 C1 132.4(3) . . ?
N2 C9 Er1 71.08(17) . 7 ?
N2 C9 O1 114.6(3) . . ?
O1 C9 C1 113.0(3) . . ?
O1 C9 Er1 47.12(13) . 7 ?
C11 C10 N2 122.1(4) . . ?
C15 C10 C11 120.4(4) . . ?
C15 C10 N2 117.5(4) . . ?
C10 C11 C16 123.6(4) . . ?
C12 C11 C10 115.5(5) . . ?
C12 C11 C16 120.9(5) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 C11 124.4(6) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.6(6) . . ?
C15 C14 H14 121.2 . . ?
C10 C15 C14 122.1(5) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C11 C16 C17 112.0(4) . . ?
C11 C16 C18 113.7(5) . . ?
C11 C16 C19 110.5(4) . . ?
C18 C16 C17 105.6(4) . . ?
C18 C16 C19 106.0(4) . . ?
C19 C16 C17 108.6(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 106.1 . . ?
Er1 C20 H20A 105.5 . . ?
Er1 C20 H20B 105.5 . . ?
Si1 C20 H20A 105.5 . . ?
Si1 C20 H20B 105.5 . . ?
Si1 C20 Er1 127.32(18) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
O2 C24 H24A 110.9 . . ?
O2 C24 H24B 110.9 . . ?
O2 C24 C25 104.1(4) . . ?
C24 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 C24 106.6(5) . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C25 C26 C27 109.6(5) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
O2 C27 C26 106.2(4) . . ?
O2 C27 H27A 110.5 . . ?
O2 C27 H27B 110.5 . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
O3 C28 H28A 110.2 . . ?
O3 C28 H28B 110.2 . . ?
O3 C28 C29 107.6(4) . . ?
C28 C29 H29A 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 C28 107.1(5) . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C29 C30 C31 110.2(6) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
C30 C31 O3 106.0(4) . . ?
H31A C31 H31B 108.7 . . ?
O3 C31 H31A 110.5 . . ?
O3 C31 H31B 110.5 . . ?
C9 Er1 Er1 54.35(6) 7 7 ?
C20 Er1 C9 89.99(11) . 7 ?
C20 Er1 Er1 100.21(9) . 7 ?
C20 Er1 N2 83.83(10) . 7 ?
C20 Er1 O3 172.08(11) . . ?
N1 Er1 C9 151.16(8) . 7 ?
N1 Er1 C20 100.90(11) . . ?
N1 Er1 Er1 97.18(6) . 7 ?
N1 Er1 N2 174.90(9) . 7 ?
N1 Er1 O2 96.61(9) . . ?
N1 Er1 O3 80.08(9) . . ?
N2 Er1 C9 25.66(7) 7 7 ?
N2 Er1 Er1 80.00(5) 7 7 ?
O1 Er1 C9 25.44(8) 7 7 ?
O1 Er1 C9 85.38(8) . 7 ?
O1 Er1 C20 105.20(11) 7 . ?
O1 Er1 C20 92.11(11) . . ?
O1 Er1 Er1 32.58(5) 7 7 ?
O1 Er1 Er1 32.50(5) . 7 ?
O1 Er1 N1 126.18(8) 7 . ?
O1 Er1 N1 67.75(8) . . ?
O1 Er1 N2 49.98(7) 7 7 ?
O1 Er1 N2 110.44(7) . 7 ?
O1 Er1 O1 65.08(9) 7 . ?
O1 Er1 O2 163.97(8) . . ?
O1 Er1 O2 126.66(8) 7 . ?
O1 Er1 O3 95.50(9) . . ?
O1 Er1 O3 80.08(9) 7 . ?
O2 Er1 C9 109.20(8) . 7 ?
O2 Er1 C20 94.43(11) . . ?
O2 Er1 Er1 157.57(6) . 7 ?
O2 Er1 N2 84.83(8) . 7 ?
O2 Er1 O3 77.65(9) . . ?
O3 Er1 C9 92.77(9) . 7 ?
O3 Er1 Er1 87.41(7) . 7 ?
O3 Er1 N2 95.50(9) . 7 ?
C1 N1 Er1 117.01(19) . . ?
C8 N1 C1 104.3(3) . . ?
C8 N1 Er1 136.9(2) . . ?
C9 N2 C10 120.7(3) . . ?
C9 N2 Er1 83.26(18) . 7 ?
C10 N2 Er1 145.4(2) . 7 ?
C9 O1 Er1 122.67(18) . . ?
C9 O1 Er1 107.44(18) . 7 ?
Er1 O1 Er1 114.92(9) 7 . ?
C24 O2 C27 108.6(3) . . ?
C24 O2 Er1 132.1(2) . . ?
C27 O2 Er1 119.2(2) . . ?
C28 O3 Er1 122.0(3) . . ?
C31 O3 C28 107.9(4) . . ?
C31 O3 Er1 129.6(3) . . ?
C20 Si1 C21 113.2(2) . . ?
C20 Si1 C22 112.23(19) . . ?
C20 Si1 C23 112.2(2) . . ?
C22 Si1 C21 107.2(3) . . ?
C23 Si1 C21 105.7(3) . . ?
C23 Si1 C22 105.9(2) . . ?

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

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1574060'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H90 Dy2 N4 O6 Si2'
_chemical_formula_sum            'C62 H90 Dy2 N4 O6 Si2'
_chemical_formula_weight         1368.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   30.336(3)
_cell_length_b                   14.9931(15)
_cell_length_c                   22.644(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.1020(10)
_cell_angle_gamma                90
_cell_volume                     9085.0(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.522
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7273
_reflns_number_total             10299
_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       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'SAINT v7.34A (Bruker, 200?)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.132
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         10299
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+2.8251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0828
_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. Rigid bond restraints
 C24, C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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
Dy1 Dy 0.26087(2) 0.73255(2) 0.92311(2) 0.04575(6) Uani 1 1 d . . . . .
Si1 Si 0.14073(4) 0.80117(7) 0.76904(5) 0.0694(3) Uani 1 1 d . . . . .
O1 O 0.26261(8) 0.67220(12) 1.01725(10) 0.0509(5) Uani 1 1 d . . . . .
O2 O 0.35247(9) 0.73904(16) 1.00196(12) 0.0685(6) Uani 1 1 d . . . . .
O3 O 0.29680(9) 0.67200(16) 0.85687(11) 0.0685(6) Uani 1 1 d . . . . .
N1 N 0.22249(10) 0.61626(16) 1.08844(11) 0.0509(6) Uani 1 1 d . . . . .
N2 N 0.24837(11) 0.55627(15) 0.95077(13) 0.0563(7) Uani 1 1 d . . . . .
C1 C 0.22199(12) 0.55619(19) 1.04103(15) 0.0508(7) Uani 1 1 d . . . . .
C2 C 0.20086(13) 0.4757(2) 1.04272(16) 0.0616(9) Uani 1 1 d . . . . .
H2 H 0.196529 0.426495 1.015537 0.074 Uiso 1 1 calc R . . . .
C3 C 0.18711(13) 0.4828(2) 1.09377(16) 0.0595(8) Uani 1 1 d . . . . .
C4 C 0.16353(16) 0.4246(2) 1.11955(19) 0.0769(11) Uani 1 1 d . . . . .
H4 H 0.153195 0.368015 1.101557 0.092 Uiso 1 1 calc R . . . .
C5 C 0.15636(17) 0.4540(3) 1.1717(2) 0.0850(12) Uani 1 1 d . . . . .
H5 H 0.140844 0.416466 1.188979 0.102 Uiso 1 1 calc R . . . .
C6 C 0.17173(16) 0.5390(3) 1.1998(2) 0.0804(12) Uani 1 1 d . . . . .
H6 H 0.166749 0.556571 1.235604 0.096 Uiso 1 1 calc R . . . .
C7 C 0.19390(15) 0.5959(2) 1.17494(17) 0.0680(9) Uani 1 1 d . . . . .
H7 H 0.204076 0.652279 1.193588 0.082 Uiso 1 1 calc R . . . .
C8 C 0.20119(12) 0.56883(19) 1.12119(15) 0.0533(8) Uani 1 1 d . . . . .
C9 C 0.24408(11) 0.5901(2) 1.00012(14) 0.0497(7) Uani 1 1 d . . . . .
C10 C 0.22493(16) 0.4733(2) 0.92185(17) 0.0673(10) Uani 1 1 d . . . . .
C11 C 0.25257(19) 0.3936(2) 0.93147(19) 0.0794(12) Uani 1 1 d . . . . .
C12 C 0.2243(3) 0.3188(3) 0.8980(3) 0.1119(18) Uani 1 1 d . . . . .
H12 H 0.240937 0.264859 0.903503 0.134 Uiso 1 1 calc R . . . .
C13 C 0.1746(3) 0.3200(4) 0.8584(3) 0.125(2) Uani 1 1 d . . . . .
H13 H 0.158017 0.267802 0.837381 0.150 Uiso 1 1 calc R . . . .
C14 C 0.1480(2) 0.3975(4) 0.8487(2) 0.1075(16) Uani 1 1 d . . . . .
H14 H 0.113586 0.398813 0.821544 0.129 Uiso 1 1 calc R . . . .
C15 C 0.17426(17) 0.4742(3) 0.88085(18) 0.0790(11) Uani 1 1 d . . . . .
H15 H 0.156918 0.527526 0.874313 0.095 Uiso 1 1 calc R . . . .
C16 C 0.3083(2) 0.3887(3) 0.9738(3) 0.0965(15) Uani 1 1 d . . . . .
C17 C 0.3300(3) 0.2947(3) 0.9767(3) 0.146(3) Uani 1 1 d . . . . .
H17A H 0.316585 0.253954 0.996837 0.219 Uiso 1 1 calc GR . . . .
H17B H 0.365719 0.296553 1.002825 0.219 Uiso 1 1 calc GR . . . .
H17C H 0.321137 0.274989 0.932108 0.219 Uiso 1 1 calc GR . . . .
C18 C 0.32489(18) 0.4145(3) 1.0471(2) 0.0978(14) Uani 1 1 d . . . . .
H18A H 0.314404 0.474460 1.048843 0.147 Uiso 1 1 calc GR . . . .
H18B H 0.360618 0.410740 1.072506 0.147 Uiso 1 1 calc GR . . . .
H18C H 0.309951 0.374518 1.065686 0.147 Uiso 1 1 calc GR . . . .
C19 C 0.3345(2) 0.4500(3) 0.9447(3) 0.1178(18) Uani 1 1 d . . . . .
H19A H 0.325761 0.431346 0.900033 0.177 Uiso 1 1 calc GR . . . .
H19B H 0.370015 0.446260 0.972236 0.177 Uiso 1 1 calc GR . . . .
H19C H 0.323793 0.510490 0.943974 0.177 Uiso 1 1 calc GR . . . .
C20 C 0.17586(13) 0.7202(2) 0.83493(16) 0.0581(8) Uani 1 1 d . . . . .
H20A H 0.174677 0.665099 0.811781 0.070 Uiso 1 1 calc R . . . .
H20B H 0.155900 0.709988 0.857440 0.070 Uiso 1 1 calc R . . . .
C21 C 0.07279(19) 0.7722(4) 0.7179(3) 0.132(2) Uani 1 1 d . . . . .
H21A H 0.069685 0.716724 0.695022 0.198 Uiso 1 1 calc GR . . . .
H21B H 0.056131 0.818439 0.685634 0.198 Uiso 1 1 calc GR . . . .
H21C H 0.057830 0.766543 0.746774 0.198 Uiso 1 1 calc GR . . . .
C22 C 0.16612(19) 0.8113(3) 0.7089(2) 0.1000(14) Uani 1 1 d . . . . .
H22A H 0.199998 0.832144 0.731982 0.150 Uiso 1 1 calc GR . . . .
H22B H 0.146223 0.852798 0.674225 0.150 Uiso 1 1 calc GR . . . .
H22C H 0.165234 0.754009 0.689338 0.150 Uiso 1 1 calc GR . . . .
C23 C 0.14343(18) 0.9158(3) 0.8030(2) 0.0928(13) Uani 1 1 d . . . . .
H23A H 0.126880 0.916120 0.830168 0.139 Uiso 1 1 calc GR . . . .
H23B H 0.127116 0.957005 0.766598 0.139 Uiso 1 1 calc GR . . . .
H23C H 0.177695 0.933199 0.829690 0.139 Uiso 1 1 calc GR . . . .
C24 C 0.38617(16) 0.8136(3) 1.0183(2) 0.1038(15) Uani 1 1 d . U . . .
H24A H 0.376040 0.861480 1.038196 0.125 Uiso 1 1 calc R . . . .
H24B H 0.386746 0.836163 0.978557 0.125 Uiso 1 1 calc R . . . .
C25 C 0.4348(2) 0.7797(4) 1.0656(4) 0.170(3) Uani 1 1 d . U . . .
H25A H 0.456072 0.776107 1.044503 0.204 Uiso 1 1 calc R . . . .
H25B H 0.450300 0.819822 1.103579 0.204 Uiso 1 1 calc R . . . .
C26 C 0.4294(2) 0.6948(5) 1.0875(4) 0.164(3) Uani 1 1 d . U . . .
H26A H 0.436810 0.697079 1.134108 0.197 Uiso 1 1 calc R . . . .
H26B H 0.452288 0.652999 1.083470 0.197 Uiso 1 1 calc R . . . .
C27 C 0.37833(17) 0.6668(3) 1.0459(2) 0.0932(13) Uani 1 1 d . . . . .
H27A H 0.377382 0.614374 1.020276 0.112 Uiso 1 1 calc R . . . .
H27B H 0.362702 0.652214 1.073500 0.112 Uiso 1 1 calc R . . . .
C28 C 0.34644(15) 0.6732(3) 0.8643(2) 0.0866(12) Uani 1 1 d . . . . .
H28A H 0.367935 0.632095 0.899061 0.104 Uiso 1 1 calc R . . . .
H28B H 0.360681 0.732588 0.875648 0.104 Uiso 1 1 calc R . . . .
C29 C 0.3405(2) 0.6449(5) 0.7976(3) 0.147(3) Uani 1 1 d . . . . .
H29A H 0.341113 0.696530 0.772181 0.176 Uiso 1 1 calc R . . . .
H29B H 0.367418 0.605177 0.803287 0.176 Uiso 1 1 calc R . . . .
C30 C 0.2948(3) 0.6014(6) 0.7642(3) 0.171(3) Uani 1 1 d . . . . .
H30A H 0.300234 0.537764 0.763237 0.205 Uiso 1 1 calc R . . . .
H30B H 0.277013 0.622576 0.718391 0.205 Uiso 1 1 calc R . . . .
C31 C 0.26523(17) 0.6185(3) 0.7984(2) 0.0961(14) Uani 1 1 d . . . . .
H31A H 0.234911 0.650620 0.769301 0.115 Uiso 1 1 calc R . . . .
H31B H 0.256153 0.562909 0.811761 0.115 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8728(4) 7_567 ?
Dy1 O1 2.2973(18) 7_567 ?
Dy1 O1 2.2933(18) . ?
Dy1 O2 2.499(3) . ?
Dy1 O3 2.409(2) . ?
Dy1 N1 2.364(2) 7_567 ?
Dy1 N2 2.783(2) . ?
Dy1 C9 2.949(3) . ?
Dy1 C20 2.413(3) . ?
Si1 C20 1.827(3) . ?
Si1 C21 1.879(5) . ?
Si1 C22 1.860(4) . ?
Si1 C23 1.869(4) . ?
O1 C9 1.333(4) . ?
O2 C24 1.441(5) . ?
O2 C27 1.429(4) . ?
O3 C28 1.434(4) . ?
O3 C31 1.456(4) . ?
N1 C1 1.396(4) . ?
N1 C8 1.387(4) . ?
N2 C9 1.288(3) . ?
N2 C10 1.429(4) . ?
C1 C2 1.375(4) . ?
C1 C9 1.467(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(4) . ?
C3 C4 1.417(4) . ?
C3 C8 1.407(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(4) . ?
C10 C11 1.417(5) . ?
C10 C15 1.371(5) . ?
C11 C12 1.399(6) . ?
C11 C16 1.503(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.344(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.544(6) . ?
C16 C18 1.541(6) . ?
C16 C19 1.548(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.446(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.404(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.446(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.496(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.389(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.458(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Dy1 32.50(5) . 7_567 ?
O1 Dy1 Dy1 32.44(5) 7_567 7_567 ?
O1 Dy1 O1 64.95(8) . 7_567 ?
O1 Dy1 O2 95.97(8) 7_567 . ?
O1 Dy1 O2 79.64(8) . . ?
O1 Dy1 O3 163.13(7) 7_567 . ?
O1 Dy1 O3 127.67(8) . . ?
O1 Dy1 N1 67.07(7) 7_567 7_567 ?
O1 Dy1 N1 124.66(7) . 7_567 ?
O1 Dy1 N2 50.36(7) . . ?
O1 Dy1 N2 110.19(7) 7_567 . ?
O1 Dy1 C9 25.77(7) . . ?
O1 Dy1 C9 85.11(8) 7_567 . ?
O1 Dy1 C20 106.66(10) . . ?
O1 Dy1 C20 91.59(10) 7_567 . ?
O2 Dy1 Dy1 87.44(6) . 7_567 ?
O2 Dy1 N2 95.72(8) . . ?
O2 Dy1 C9 92.83(8) . . ?
O3 Dy1 Dy1 158.36(6) . 7_567 ?
O3 Dy1 O2 77.44(9) . . ?
O3 Dy1 N2 86.09(8) . . ?
O3 Dy1 C9 110.50(8) . . ?
O3 Dy1 C20 94.39(10) . . ?
N1 Dy1 Dy1 96.06(6) 7_567 7_567 ?
N1 Dy1 O2 79.52(8) 7_567 . ?
N1 Dy1 O3 96.30(8) 7_567 . ?
N1 Dy1 N2 174.04(8) 7_567 . ?
N1 Dy1 C9 149.92(8) 7_567 . ?
N1 Dy1 C20 100.53(10) 7_567 . ?
N2 Dy1 Dy1 80.04(5) . 7_567 ?
N2 Dy1 C9 25.77(7) . . ?
C9 Dy1 Dy1 54.28(6) . 7_567 ?
C20 Dy1 Dy1 100.73(8) . 7_567 ?
C20 Dy1 O2 171.76(10) . . ?
C20 Dy1 N2 84.70(10) . . ?
C20 Dy1 C9 91.08(10) . . ?
C20 Si1 C21 113.5(2) . . ?
C20 Si1 C22 111.64(19) . . ?
C20 Si1 C23 112.29(17) . . ?
C22 Si1 C21 106.2(3) . . ?
C22 Si1 C23 105.9(2) . . ?
C23 Si1 C21 106.8(2) . . ?
Dy1 O1 Dy1 115.05(8) . 7_567 ?
C9 O1 Dy1 105.78(16) . . ?
C9 O1 Dy1 122.69(17) . 7_567 ?
C24 O2 Dy1 129.0(2) . . ?
C27 O2 Dy1 121.9(2) . . ?
C27 O2 C24 108.6(3) . . ?
C28 O3 Dy1 132.9(2) . . ?
C28 O3 C31 108.5(3) . . ?
C31 O3 Dy1 118.5(2) . . ?
C1 N1 Dy1 117.33(18) . 7_567 ?
C8 N1 Dy1 136.75(19) . 7_567 ?
C8 N1 C1 104.0(2) . . ?
C9 N2 Dy1 84.34(17) . . ?
C9 N2 C10 120.5(3) . . ?
C10 N2 Dy1 144.5(2) . . ?
N1 C1 C9 114.8(3) . . ?
C2 C1 N1 112.4(3) . . ?
C2 C1 C9 132.8(3) . . ?
C1 C2 H2 126.9 . . ?
C1 C2 C3 106.2(3) . . ?
C3 C2 H2 126.9 . . ?
C2 C3 C4 134.0(3) . . ?
C2 C3 C8 106.6(3) . . ?
C8 C3 C4 119.3(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
N1 C8 C3 110.8(3) . . ?
N1 C8 C7 128.5(3) . . ?
C7 C8 C3 120.7(3) . . ?
O1 C9 Dy1 48.44(13) . . ?
O1 C9 C1 113.1(2) . . ?
N2 C9 Dy1 69.89(16) . . ?
N2 C9 O1 114.5(3) . . ?
N2 C9 C1 132.4(3) . . ?
C1 C9 Dy1 151.9(2) . . ?
C11 C10 N2 122.2(4) . . ?
C15 C10 N2 117.3(3) . . ?
C15 C10 C11 120.4(4) . . ?
C10 C11 C16 123.1(4) . . ?
C12 C11 C10 115.2(5) . . ?
C12 C11 C16 121.7(4) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 C11 124.1(5) . . ?
C13 C12 H12 118.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 117.9(6) . . ?
C15 C14 H14 121.0 . . ?
C10 C15 C14 121.9(5) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C11 C16 C17 113.6(5) . . ?
C11 C16 C18 111.8(3) . . ?
C11 C16 C19 110.3(4) . . ?
C17 C16 C19 105.5(4) . . ?
C18 C16 C17 105.6(4) . . ?
C18 C16 C19 109.6(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Dy1 C20 H20A 105.4 . . ?
Dy1 C20 H20B 105.4 . . ?
Si1 C20 Dy1 127.58(17) . . ?
Si1 C20 H20A 105.4 . . ?
Si1 C20 H20B 105.4 . . ?
H20A C20 H20B 106.0 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 110.6 . . ?
O2 C24 H24B 110.6 . . ?
O2 C24 C25 105.6(4) . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 C24 109.5(5) . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
C25 C26 C27 107.4(5) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
O2 C27 C26 107.6(4) . . ?
O2 C27 H27A 110.2 . . ?
O2 C27 H27B 110.2 . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O3 C28 H28A 110.8 . . ?
O3 C28 H28B 110.8 . . ?
O3 C28 C29 104.9(4) . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 H28A 110.8 . . ?
C29 C28 H28B 110.8 . . ?
C28 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C30 C29 C28 107.4(4) . . ?
C30 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C29 C30 C31 109.5(5) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
O3 C31 C30 105.9(4) . . ?
O3 C31 H31A 110.6 . . ?
O3 C31 H31B 110.6 . . ?
C30 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?

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

data_2ea
_database_code_depnum_ccdc_archive 'CCDC 1574064'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H90 N8 O6 Yb2'
_chemical_formula_sum            'C84 H90 N8 O6 Yb2'
_chemical_formula_weight         1653.71
_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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   32.297(7)
_cell_length_b                   14.388(3)
_cell_length_c                   25.203(9)
_cell_angle_alpha                90
_cell_angle_beta                 128.886(2)
_cell_angle_gamma                90
_cell_volume                     9116(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.680
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43301
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_min         1.620
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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                6348
_reflns_number_total             8320
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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         3.127
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8320
_refine_ls_number_restraints     961
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.032
_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)+(0.0844P)²+67.9736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O3, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C16, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O3, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31), C32(H32),
  C33(H33), C34(H34), N4(H4A)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_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
C1 C 0.7593(3) 0.4668(5) 0.5058(4) 0.0517(13) Uani 1 1 d . U . . .
C2 C 0.7533(3) 0.5561(5) 0.4824(4) 0.0587(15) Uani 1 1 d . U . . .
H2 H 0.769522 0.582138 0.465730 0.070 Uiso 1 1 calc R . . . .
C3 C 0.7172(3) 0.6004(5) 0.4888(5) 0.0621(16) Uani 1 1 d . U . . .
C4 C 0.6942(4) 0.6881(6) 0.4743(5) 0.074(2) Uani 1 1 d . U . . .
H4 H 0.701530 0.733144 0.454782 0.088 Uiso 1 1 calc R . . . .
C5 C 0.6606(4) 0.7082(6) 0.4888(6) 0.082(2) Uani 1 1 d . U . . .
H5 H 0.645858 0.767320 0.479854 0.098 Uiso 1 1 calc R . . . .
C6 C 0.6486(4) 0.6412(6) 0.5166(5) 0.078(2) Uani 1 1 d . U . . .
H6 H 0.625623 0.655997 0.525832 0.094 Uiso 1 1 calc R . . . .
C7 C 0.6701(3) 0.5519(6) 0.5311(5) 0.0685(17) Uani 1 1 d . U . . .
H7 H 0.661951 0.506970 0.549836 0.082 Uiso 1 1 calc R . . . .
C8 C 0.7040(3) 0.5329(5) 0.5164(4) 0.0571(15) Uani 1 1 d . U . . .
C9 C 0.7900(3) 0.3867(5) 0.5119(4) 0.0468(12) Uani 1 1 d . U . . .
C10 C 0.8262(3) 0.4450(5) 0.4596(4) 0.0539(13) Uani 1 1 d . U . . .
C11 C 0.8743(3) 0.4950(6) 0.4976(5) 0.0620(15) Uani 1 1 d . U . . .
C12 C 0.8790(4) 0.5605(7) 0.4603(5) 0.080(2) Uani 1 1 d . U . . .
H12 H 0.910048 0.595307 0.483125 0.096 Uiso 1 1 calc R . . . .
C13 C 0.8408(4) 0.5751(7) 0.3935(6) 0.088(2) Uani 1 1 d . U . . .
H13 H 0.845989 0.620311 0.371873 0.106 Uiso 1 1 calc R . . . .
C14 C 0.7951(4) 0.5263(7) 0.3568(5) 0.083(2) Uani 1 1 d . U . . .
H14 H 0.769420 0.536566 0.310248 0.099 Uiso 1 1 calc R . . . .
C15 C 0.7871(4) 0.4595(6) 0.3903(5) 0.0682(17) Uani 1 1 d . U . . .
H15 H 0.755791 0.425255 0.366064 0.082 Uiso 1 1 calc R . . . .
C16 C 0.9189(4) 0.4829(6) 0.5744(5) 0.0708(17) Uani 1 1 d . U . . .
C17 C 0.9012(4) 0.5170(7) 0.6151(5) 0.083(2) Uani 1 1 d . U . . .
H17A H 0.872079 0.479660 0.603883 0.125 Uiso 1 1 calc GR . . . .
H17B H 0.890198 0.580715 0.603823 0.125 Uiso 1 1 calc GR . . . .
H17C H 0.930387 0.511885 0.662949 0.125 Uiso 1 1 calc GR . . . .
C18 C 0.9344(4) 0.3806(7) 0.5917(6) 0.092(3) Uani 1 1 d . U . . .
H18A H 0.966133 0.375304 0.638204 0.138 Uiso 1 1 calc GR . . . .
H18B H 0.940722 0.355367 0.562110 0.138 Uiso 1 1 calc GR . . . .
H18C H 0.906069 0.346944 0.585722 0.138 Uiso 1 1 calc GR . . . .
C19 C 0.9697(4) 0.5351(9) 0.6006(7) 0.112(3) Uani 1 1 d . U . . .
H19A H 0.962078 0.600326 0.591632 0.168 Uiso 1 1 calc GR . . . .
H19B H 0.982847 0.512589 0.577826 0.168 Uiso 1 1 calc GR . . . .
H19C H 0.996000 0.525331 0.648773 0.168 Uiso 1 1 calc GR . . . .
C20 C 0.7431(3) 0.2674(6) 0.6747(4) 0.0534(14) Uani 1 1 d . U . . .
C21 C 0.7785(3) 0.2516(6) 0.7433(4) 0.0604(16) Uani 1 1 d . U . . .
H21 H 0.770550 0.240010 0.772311 0.073 Uiso 1 1 calc R . . . .
C22 C 0.8294(3) 0.2565(6) 0.7611(4) 0.0617(16) Uani 1 1 d . U . . .
C23 C 0.8819(4) 0.2503(7) 0.8228(5) 0.072(2) Uani 1 1 d . U . . .
H23 H 0.888134 0.234854 0.863074 0.087 Uiso 1 1 calc R . . . .
C24 C 0.9231(4) 0.2670(7) 0.8230(5) 0.078(2) Uani 1 1 d . U . . .
H24 H 0.957629 0.263688 0.863862 0.093 Uiso 1 1 calc R . . . .
C25 C 0.9151(4) 0.2889(6) 0.7636(5) 0.072(2) Uani 1 1 d . U . . .
H25 H 0.944170 0.300334 0.765239 0.086 Uiso 1 1 calc R . . . .
C26 C 0.8643(3) 0.2940(6) 0.7021(5) 0.0616(17) Uani 1 1 d . U . . .
H26 H 0.859028 0.308364 0.662237 0.074 Uiso 1 1 calc R . . . .
C27 C 0.8213(3) 0.2773(5) 0.7007(4) 0.0543(15) Uani 1 1 d . U . . .
C28 C 0.6855(3) 0.2784(6) 0.6276(5) 0.0570(15) Uani 1 1 d . U . . .
C29 C 0.6012(4) 0.2739(7) 0.6068(5) 0.0718(16) Uani 1 1 d . U . . .
C30 C 0.5746(4) 0.3458(8) 0.6105(6) 0.0826(18) Uani 1 1 d . U . . .
C31 C 0.5181(5) 0.3356(9) 0.5658(6) 0.096(2) Uani 1 1 d . U . . .
H31 H 0.497785 0.381083 0.566078 0.115 Uiso 1 1 calc R . . . .
C32 C 0.4934(5) 0.2638(9) 0.5239(7) 0.099(2) Uani 1 1 d . U . . .
H32 H 0.456416 0.262619 0.495117 0.118 Uiso 1 1 calc R . . . .
C33 C 0.5188(5) 0.1930(8) 0.5208(7) 0.094(2) Uani 1 1 d . U . . .
H33 H 0.500450 0.142870 0.491652 0.113 Uiso 1 1 calc R . . . .
C34 C 0.5740(4) 0.1986(7) 0.5637(6) 0.083(2) Uani 1 1 d . U . . .
H34 H 0.593175 0.150683 0.563405 0.099 Uiso 1 1 calc R . . . .
C35 C 0.6024(5) 0.4294(9) 0.6578(7) 0.097(2) Uani 1 1 d . U . . .
C36 C 0.6390(5) 0.4021(10) 0.7319(7) 0.128(4) Uani 1 1 d . U . . .
H36A H 0.668261 0.366787 0.741578 0.192 Uiso 1 1 calc GR . . . .
H36B H 0.619802 0.365018 0.741728 0.192 Uiso 1 1 calc GR . . . .
H36C H 0.652245 0.456978 0.759722 0.192 Uiso 1 1 calc GR . . . .
C37 C 0.5640(5) 0.4964(10) 0.6531(8) 0.130(4) Uani 1 1 d . U . . .
H37A H 0.544216 0.464511 0.664069 0.195 Uiso 1 1 calc GR . . . .
H37B H 0.540018 0.520634 0.607541 0.195 Uiso 1 1 calc GR . . . .
H37C H 0.583593 0.546681 0.684533 0.195 Uiso 1 1 calc GR . . . .
C38 C 0.6349(5) 0.4827(9) 0.6423(7) 0.109(3) Uani 1 1 d . U . . .
H38A H 0.649457 0.537851 0.669827 0.164 Uiso 1 1 calc GR . . . .
H38B H 0.612199 0.499655 0.594994 0.164 Uiso 1 1 calc GR . . . .
H38C H 0.663246 0.444035 0.652434 0.164 Uiso 1 1 calc GR . . . .
C39 C 0.5794(4) 0.3651(8) 0.4187(6) 0.090(2) Uani 1 1 d . U . . .
H39A H 0.564080 0.307555 0.419322 0.109 Uiso 1 1 calc R . . . .
H39B H 0.585805 0.405566 0.453963 0.109 Uiso 1 1 calc R . . . .
C40 C 0.5449(5) 0.4073(11) 0.3559(7) 0.127(4) Uani 1 1 d . U . . .
H40A H 0.535504 0.468783 0.361017 0.153 Uiso 1 1 calc R . . . .
H40B H 0.512584 0.370925 0.326644 0.153 Uiso 1 1 calc R . . . .
C41 C 0.5716(5) 0.4142(10) 0.3252(7) 0.122(3) Uani 1 1 d . U . . .
H41A H 0.556199 0.370595 0.287837 0.146 Uiso 1 1 calc R . . . .
H41B H 0.568098 0.476528 0.308070 0.146 Uiso 1 1 calc R . . . .
C42 C 0.6260(4) 0.3928(8) 0.3782(5) 0.0821(19) Uani 1 1 d . U . . .
H42A H 0.647116 0.449139 0.395714 0.098 Uiso 1 1 calc R . . . .
H42B H 0.639433 0.352465 0.361217 0.098 Uiso 1 1 calc R . . . .
N1 N 0.7302(2) 0.4505(4) 0.5275(3) 0.0472(14) Uani 1 1 d . . . . .
N2 N 0.8164(2) 0.3735(4) 0.4901(3) 0.0480(13) Uani 1 1 d . U . . .
N3 N 0.7681(2) 0.2827(4) 0.6466(3) 0.0465(14) Uani 1 1 d . . . . .
N4 N 0.6582(3) 0.2686(5) 0.6505(4) 0.0619(18) Uani 1 1 d . . . . .
H4A H 0.675453 0.258594 0.693260 0.074 Uiso 1 1 calc R . . . .
O1 O 0.78346(19) 0.3102(3) 0.5353(2) 0.0414(11) Uani 1 1 d . . . . .
O2 O 0.66274(19) 0.3010(3) 0.5660(3) 0.0486(12) Uani 1 1 d . . . . .
O3 O 0.6286(2) 0.3463(4) 0.4312(3) 0.0647(14) Uani 1 1 d . U . . .
Yb1 Yb 0.71072(2) 0.29603(2) 0.52942(2) 0.04079(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(10) . ?
C1 C9 1.463(10) . ?
C1 N1 1.372(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.428(11) . ?
C3 C4 1.391(11) . ?
C3 C8 1.407(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.396(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(11) . ?
C8 N1 1.380(9) . ?
C9 N2 1.286(8) . ?
C9 O1 1.328(8) . ?
C9 Yb1 2.823(7) 7_656 ?
C10 C11 1.407(11) . ?
C10 C15 1.385(12) . ?
C10 N2 1.434(9) . ?
C11 C12 1.404(11) . ?
C11 C16 1.533(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.339(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.406(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.535(13) . ?
C16 C18 1.527(13) . ?
C16 C19 1.526(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.365(11) . ?
C20 C28 1.456(11) . ?
C20 N3 1.386(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.407(11) . ?
C22 C23 1.412(12) . ?
C22 C27 1.408(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.348(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(11) . ?
C27 N3 1.370(10) . ?
C28 N4 1.329(9) . ?
C28 O2 1.275(10) . ?
C29 C30 1.383(14) . ?
C29 C34 1.388(13) . ?
C29 N4 1.438(11) . ?
C30 C31 1.429(15) . ?
C30 C35 1.528(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.325(17) . ?
C32 H32 0.9300 . ?
C32 C33 1.340(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.506(18) . ?
C35 C37 1.514(16) . ?
C35 C38 1.535(15) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.380(15) . ?
C39 O3 1.438(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.480(18) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.419(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 O3 1.449(11) . ?
N1 Yb1 2.319(6) . ?
N2 Yb1 2.534(6) 7_656 ?
N3 Yb1 2.307(6) . ?
N4 H4A 0.8600 . ?
O1 Yb1 2.268(4) . ?
O1 Yb1 2.328(4) 7_656 ?
O2 Yb1 2.247(4) . ?
O3 Yb1 2.332(5) . ?
Yb1 Yb1 3.8879(8) 7_656 ?

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 C9 133.2(7) . . ?
N1 C1 C2 112.5(6) . . ?
N1 C1 C9 114.3(6) . . ?
C1 C2 H2 127.1 . . ?
C1 C2 C3 105.9(7) . . ?
C3 C2 H2 127.1 . . ?
C4 C3 C2 135.7(8) . . ?
C4 C3 C8 118.6(8) . . ?
C8 C3 C2 105.7(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(9) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(8) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(9) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.4 . . ?
C8 C7 C6 117.3(9) . . ?
C8 C7 H7 121.4 . . ?
C7 C8 C3 122.0(7) . . ?
N1 C8 C3 110.8(6) . . ?
N1 C8 C7 127.1(7) . . ?
C1 C9 Yb1 147.9(5) . 7_656 ?
N2 C9 C1 131.2(6) . . ?
N2 C9 O1 113.6(6) . . ?
N2 C9 Yb1 63.8(4) . 7_656 ?
O1 C9 C1 114.5(5) . . ?
O1 C9 Yb1 54.9(3) . 7_656 ?
C11 C10 N2 121.5(7) . . ?
C15 C10 C11 121.6(7) . . ?
C15 C10 N2 116.9(7) . . ?
C10 C11 C16 124.3(7) . . ?
C12 C11 C10 115.1(8) . . ?
C12 C11 C16 120.6(8) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.1(10) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 122.0(10) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(10) . . ?
C15 C14 H14 120.7 . . ?
C10 C15 C14 119.7(9) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C11 C16 C17 110.9(7) . . ?
C18 C16 C11 110.5(8) . . ?
C18 C16 C17 108.0(8) . . ?
C19 C16 C11 113.2(8) . . ?
C19 C16 C17 107.6(9) . . ?
C19 C16 C18 106.3(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C28 132.5(7) . . ?
C21 C20 N3 112.4(7) . . ?
N3 C20 C28 115.0(7) . . ?
C20 C21 H21 126.9 . . ?
C20 C21 C22 106.1(7) . . ?
C22 C21 H21 126.9 . . ?
C21 C22 C23 134.8(9) . . ?
C21 C22 C27 106.3(7) . . ?
C27 C22 C23 118.8(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(9) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(9) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(9) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(9) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C22 120.5(8) . . ?
N3 C27 C22 110.6(7) . . ?
N3 C27 C26 128.8(8) . . ?
N4 C28 C20 119.4(8) . . ?
O2 C28 C20 119.1(7) . . ?
O2 C28 N4 121.5(7) . . ?
C30 C29 C34 121.5(9) . . ?
C30 C29 N4 122.6(9) . . ?
C34 C29 N4 115.8(9) . . ?
C29 C30 C31 114.2(11) . . ?
C29 C30 C35 123.8(9) . . ?
C31 C30 C35 122.0(10) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.7(12) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 118.2 . . ?
C31 C32 C33 123.6(12) . . ?
C33 C32 H32 118.2 . . ?
C32 C33 H33 121.8 . . ?
C32 C33 C34 116.3(12) . . ?
C34 C33 H33 121.8 . . ?
C29 C34 C33 121.7(10) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C30 C35 C38 110.8(10) . . ?
C36 C35 C30 112.5(11) . . ?
C36 C35 C37 103.3(11) . . ?
C36 C35 C38 108.5(11) . . ?
C37 C35 C30 112.9(10) . . ?
C37 C35 C38 108.5(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
C40 C39 O3 108.7(10) . . ?
O3 C39 H39A 110.0 . . ?
O3 C39 H39B 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
C39 C40 C41 108.3(11) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
C40 C41 H41A 110.5 . . ?
C40 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 C40 106.1(11) . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
C41 C42 O3 106.9(9) . . ?
H42A C42 H42B 108.6 . . ?
O3 C42 H42A 110.3 . . ?
O3 C42 H42B 110.3 . . ?
C1 N1 C8 105.1(6) . . ?
C1 N1 Yb1 115.8(4) . . ?
C8 N1 Yb1 133.4(5) . . ?
C9 N2 C10 123.5(6) . . ?
C9 N2 Yb1 89.1(4) . 7_656 ?
C10 N2 Yb1 138.8(5) . 7_656 ?
C20 N3 Yb1 114.2(5) . . ?
C27 N3 C20 104.6(6) . . ?
C27 N3 Yb1 140.9(5) . . ?
C28 N4 C29 122.9(7) . . ?
C28 N4 H4A 118.6 . . ?
C29 N4 H4A 118.6 . . ?
C9 O1 Yb1 119.5(4) . . ?
C9 O1 Yb1 97.3(4) . 7_656 ?
Yb1 O1 Yb1 115.55(19) . 7_656 ?
C28 O2 Yb1 118.2(4) . . ?
C39 O3 C42 107.1(7) . . ?
C39 O3 Yb1 130.9(6) . . ?
C42 O3 Yb1 119.5(5) . . ?
C9 Yb1 Yb1 52.99(13) 7_656 7_656 ?
N1 Yb1 C9 145.52(19) . 7_656 ?
N1 Yb1 N2 169.7(2) . 7_656 ?
N1 Yb1 O1 118.15(17) . 7_656 ?
N1 Yb1 O3 79.8(2) . . ?
N1 Yb1 Yb1 93.87(13) . 7_656 ?
N2 Yb1 C9 27.10(18) 7_656 7_656 ?
N2 Yb1 Yb1 80.02(13) 7_656 7_656 ?
N3 Yb1 C9 102.1(2) . 7_656 ?
N3 Yb1 N1 95.5(2) . . ?
N3 Yb1 N2 94.08(19) . 7_656 ?
N3 Yb1 O1 119.31(18) . 7_656 ?
N3 Yb1 O3 148.1(2) . . ?
N3 Yb1 Yb1 105.53(14) . 7_656 ?
O1 Yb1 C9 82.87(17) . 7_656 ?
O1 Yb1 C9 27.80(16) 7_656 7_656 ?
O1 Yb1 N1 68.38(16) . . ?
O1 Yb1 N2 108.47(17) . 7_656 ?
O1 Yb1 N2 53.27(16) 7_656 7_656 ?
O1 Yb1 N3 87.50(18) . . ?
O1 Yb1 O1 64.45(19) . 7_656 ?
O1 Yb1 O3 118.86(19) . . ?
O1 Yb1 O3 89.90(19) 7_656 . ?
O1 Yb1 Yb1 31.76(11) 7_656 7_656 ?
O1 Yb1 Yb1 32.70(11) . 7_656 ?
O2 Yb1 C9 109.47(18) . 7_656 ?
O2 Yb1 N1 104.14(18) . . ?
O2 Yb1 N2 82.37(18) . 7_656 ?
O2 Yb1 N3 71.60(19) . . ?
O2 Yb1 O1 133.52(16) . 7_656 ?
O2 Yb1 O1 157.34(19) . . ?
O2 Yb1 O3 78.9(2) . . ?
O2 Yb1 Yb1 161.92(12) . 7_656 ?
O3 Yb1 C9 99.0(2) . 7_656 ?
O3 Yb1 N2 93.9(2) . 7_656 ?
O3 Yb1 Yb1 106.29(15) . 7_656 ?

_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_2c
_database_code_depnum_ccdc_archive 'CCDC 1574061'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2018-03-27 deposited with the CCDC.	2019-03-07 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H90 N4 O6 Si2 Y2'
_chemical_formula_sum            'C62 H90 N4 O6 Si2 Y2'
_chemical_formula_weight         1221.37
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   30.302(4)
_cell_length_b                   14.9856(15)
_cell_length_c                   22.640(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.104(2)
_cell_angle_gamma                90
_cell_volume                     9068.6(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.895
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48881
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         1.654
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5477
_reflns_number_total             10204
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         0.513
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         10204
_refine_ls_number_restraints     566
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.017
_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)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1389
_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
 C25-C26
 1.54 with sigma of 0.01
3. Rigid bond restraints
 N2, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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
Y1 Y 0.26098(2) 0.73341(2) 0.42376(2) 0.04611(12) Uani 1 1 d . . . . .
Si1 Si 0.14074(4) 0.80139(7) 0.26940(5) 0.0693(3) Uani 1 1 d . . . . .
O1 O 0.26175(8) 0.67203(12) 0.51648(10) 0.0505(5) Uani 1 1 d . . . . .
O2 O 0.29614(9) 0.67260(14) 0.35771(11) 0.0650(6) Uani 1 1 d . . . . .
O3 O 0.35148(9) 0.73915(15) 0.50237(11) 0.0662(6) Uani 1 1 d . . . . .
N1 N 0.22234(10) 0.61540(15) 0.58863(12) 0.0506(6) Uani 1 1 d . . . . .
N2 N 0.24844(11) 0.55624(15) 0.45073(13) 0.0579(7) Uani 1 1 d . U . . .
C1 C 0.22210(13) 0.55611(19) 0.54091(16) 0.0543(7) Uani 1 1 d . U . . .
C2 C 0.20131(14) 0.4754(2) 0.54284(16) 0.0632(8) Uani 1 1 d . U . . .
H2 H 0.197081 0.426161 0.515700 0.076 Uiso 1 1 calc R . . . .
C3 C 0.18764(14) 0.4823(2) 0.59431(16) 0.0605(8) Uani 1 1 d . U . . .
C4 C 0.16451(15) 0.4246(2) 0.62054(19) 0.0747(9) Uani 1 1 d . U . . .
H4 H 0.154603 0.367586 0.603001 0.090 Uiso 1 1 calc R . . . .
C5 C 0.15689(16) 0.4538(3) 0.6722(2) 0.0780(10) Uani 1 1 d . U . . .
H5 H 0.140928 0.416481 0.689028 0.094 Uiso 1 1 calc R . . . .
C6 C 0.17246(16) 0.5382(3) 0.70038(19) 0.0763(10) Uani 1 1 d . U . . .
H6 H 0.167894 0.555299 0.736619 0.092 Uiso 1 1 calc R . . . .
C7 C 0.19433(14) 0.5961(2) 0.67537(17) 0.0674(9) Uani 1 1 d . U . . .
H7 H 0.204452 0.652509 0.693942 0.081 Uiso 1 1 calc R . . . .
C8 C 0.20123(13) 0.5683(2) 0.62078(15) 0.0559(8) Uani 1 1 d . U . . .
C9 C 0.24406(12) 0.5899(2) 0.50005(15) 0.0516(8) Uani 1 1 d . U . . .
C10 C 0.22529(17) 0.4730(2) 0.42174(18) 0.0690(8) Uani 1 1 d . U . . .
C11 C 0.25263(18) 0.3940(2) 0.43122(19) 0.0791(9) Uani 1 1 d . U . . .
C12 C 0.2243(2) 0.3183(3) 0.3980(2) 0.0997(12) Uani 1 1 d . U . . .
H12 H 0.240876 0.264158 0.404002 0.120 Uiso 1 1 calc R . . . .
C13 C 0.1763(3) 0.3202(3) 0.3595(2) 0.1097(14) Uani 1 1 d . U . . .
H13 H 0.159931 0.267775 0.338577 0.132 Uiso 1 1 calc R . . . .
C14 C 0.1488(2) 0.3967(3) 0.3487(2) 0.1047(13) Uani 1 1 d . U . . .
H14 H 0.114330 0.397198 0.321120 0.126 Uiso 1 1 calc R . . . .
C15 C 0.17450(18) 0.4735(3) 0.38060(19) 0.0792(10) Uani 1 1 d . U . . .
H15 H 0.156931 0.526630 0.373968 0.095 Uiso 1 1 calc R . . . .
C16 C 0.3092(2) 0.3882(3) 0.4741(2) 0.0932(12) Uani 1 1 d . U . . .
C17 C 0.3345(2) 0.4497(3) 0.4447(3) 0.1103(15) Uani 1 1 d . U . . .
H17A H 0.327830 0.428156 0.401406 0.165 Uiso 1 1 calc GR . . . .
H17B H 0.369929 0.450264 0.473884 0.165 Uiso 1 1 calc GR . . . .
H17C H 0.321496 0.509119 0.440618 0.165 Uiso 1 1 calc GR . . . .
C18 C 0.32591(19) 0.4153(3) 0.5476(2) 0.1017(14) Uani 1 1 d . U . . .
H18A H 0.316606 0.476185 0.549053 0.153 Uiso 1 1 calc GR . . . .
H18B H 0.361553 0.409258 0.573343 0.153 Uiso 1 1 calc GR . . . .
H18C H 0.309939 0.377267 0.565963 0.153 Uiso 1 1 calc GR . . . .
C19 C 0.3299(2) 0.2938(3) 0.4771(3) 0.1316(18) Uani 1 1 d . U . . .
H19A H 0.317619 0.254665 0.499675 0.197 Uiso 1 1 calc GR . . . .
H19B H 0.365771 0.295301 0.501058 0.197 Uiso 1 1 calc GR . . . .
H19C H 0.319198 0.272333 0.432448 0.197 Uiso 1 1 calc GR . . . .
C20 C 0.17602(13) 0.7207(2) 0.33532(16) 0.0623(9) Uani 1 1 d . U . . .
H20A H 0.175020 0.665590 0.312192 0.075 Uiso 1 1 calc R . . . .
H20B H 0.155975 0.710135 0.357708 0.075 Uiso 1 1 calc R . . . .
C21 C 0.07285(19) 0.7716(4) 0.2184(3) 0.1248(19) Uani 1 1 d . U . . .
H21A H 0.069872 0.717045 0.194625 0.187 Uiso 1 1 calc GR . . . .
H21B H 0.055773 0.818571 0.187003 0.187 Uiso 1 1 calc GR . . . .
H21C H 0.058183 0.764059 0.247552 0.187 Uiso 1 1 calc GR . . . .
C22 C 0.1658(2) 0.8101(3) 0.2089(2) 0.1005(14) Uani 1 1 d . U . . .
H22A H 0.200134 0.828823 0.231966 0.151 Uiso 1 1 calc GR . . . .
H22B H 0.146598 0.853080 0.174932 0.151 Uiso 1 1 calc GR . . . .
H22C H 0.163618 0.753056 0.188425 0.151 Uiso 1 1 calc GR . . . .
C23 C 0.14387(18) 0.9162(3) 0.3034(2) 0.0934(13) Uani 1 1 d . U . . .
H23A H 0.128285 0.916391 0.331804 0.140 Uiso 1 1 calc GR . . . .
H23B H 0.126701 0.957151 0.267062 0.140 Uiso 1 1 calc GR . . . .
H23C H 0.178217 0.933989 0.328878 0.140 Uiso 1 1 calc GR . . . .
C24 C 0.26508(16) 0.6189(3) 0.2999(2) 0.0904(12) Uani 1 1 d . U . . .
H24A H 0.235129 0.651612 0.270159 0.109 Uiso 1 1 calc R . . . .
H24B H 0.255152 0.564522 0.313658 0.109 Uiso 1 1 calc R . . . .
C25 C 0.2941(2) 0.5979(5) 0.2660(3) 0.1425(18) Uani 1 1 d D U . . .
H25A H 0.276055 0.616008 0.219423 0.171 Uiso 1 1 calc R . . . .
H25B H 0.300100 0.534176 0.267647 0.171 Uiso 1 1 calc R . . . .
C26 C 0.3418(2) 0.6463(4) 0.3001(3) 0.1295(16) Uani 1 1 d D U . . .
H26A H 0.341708 0.697755 0.274086 0.155 Uiso 1 1 calc R . . . .
H26B H 0.369456 0.607718 0.306598 0.155 Uiso 1 1 calc R . . . .
C27 C 0.34636(17) 0.6745(3) 0.3654(2) 0.0893(11) Uani 1 1 d . U . . .
H27A H 0.367959 0.633950 0.400605 0.107 Uiso 1 1 calc R . . . .
H27B H 0.360245 0.734179 0.376671 0.107 Uiso 1 1 calc R . . . .
C28 C 0.38553(17) 0.8132(3) 0.5198(3) 0.1070(14) Uani 1 1 d . U . . .
H28A H 0.375814 0.860006 0.540944 0.128 Uiso 1 1 calc R . . . .
H28B H 0.385445 0.837533 0.480007 0.128 Uiso 1 1 calc R . . . .
C29 C 0.4350(2) 0.7794(4) 0.5658(4) 0.158(2) Uani 1 1 d . U . . .
H29A H 0.455768 0.776358 0.543860 0.189 Uiso 1 1 calc R . . . .
H29B H 0.451088 0.818339 0.604433 0.189 Uiso 1 1 calc R . . . .
C30 C 0.4286(2) 0.6943(4) 0.5858(3) 0.149(2) Uani 1 1 d . U . . .
H30A H 0.436942 0.695031 0.632733 0.179 Uiso 1 1 calc R . . . .
H30B H 0.450647 0.652303 0.580062 0.179 Uiso 1 1 calc R . . . .
C31 C 0.37803(17) 0.6672(3) 0.5464(2) 0.0972(13) Uani 1 1 d . U . . .
H31A H 0.363222 0.653174 0.575095 0.117 Uiso 1 1 calc R . . . .
H31B H 0.376417 0.614340 0.520731 0.117 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.8435(7) 7_566 ?
Y1 O1 2.2819(18) . ?
Y1 O1 2.2785(18) 7_566 ?
Y1 O2 2.388(2) . ?
Y1 O3 2.469(2) . ?
Y1 N1 2.367(2) 7_566 ?
Y1 N2 2.790(2) . ?
Y1 C9 2.950(3) . ?
Y1 C20 2.412(3) . ?
Si1 C20 1.825(3) . ?
Si1 C21 1.878(5) . ?
Si1 C22 1.858(4) . ?
Si1 C23 1.869(4) . ?
O1 C9 1.324(3) . ?
O2 C24 1.444(4) . ?
O2 C27 1.448(5) . ?
O3 C28 1.438(5) . ?
O3 C31 1.432(4) . ?
N1 C1 1.396(4) . ?
N1 C8 1.369(4) . ?
N2 C9 1.288(3) . ?
N2 C10 1.430(4) . ?
C1 C2 1.373(4) . ?
C1 C9 1.461(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(4) . ?
C3 C4 1.408(4) . ?
C3 C8 1.399(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(4) . ?
C10 C11 1.402(5) . ?
C10 C15 1.373(6) . ?
C11 C12 1.407(6) . ?
C11 C16 1.522(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.298(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.536(6) . ?
C16 C18 1.548(6) . ?
C16 C19 1.537(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.447(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.470(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.480(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.456(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.397(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.421(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 Y1 32.53(5) . 7_566 ?
O1 Y1 Y1 32.59(5) 7_566 7_566 ?
O1 Y1 O1 65.12(8) 7_566 . ?
O1 Y1 O2 163.35(7) 7_566 . ?
O1 Y1 O2 127.44(8) . . ?
O1 Y1 O3 79.89(8) . . ?
O1 Y1 O3 95.40(8) 7_566 . ?
O1 Y1 N1 67.43(7) 7_566 7_566 ?
O1 Y1 N1 125.79(7) . 7_566 ?
O1 Y1 N2 50.10(7) . . ?
O1 Y1 N2 110.58(7) 7_566 . ?
O1 Y1 C9 85.47(8) 7_566 . ?
O1 Y1 C9 25.43(7) . . ?
O1 Y1 C20 106.03(10) . . ?
O1 Y1 C20 92.25(10) 7_566 . ?
O2 Y1 Y1 158.26(6) . 7_566 ?
O2 Y1 O3 78.05(8) . . ?
O2 Y1 N2 85.46(8) . . ?
O2 Y1 C9 109.90(8) . . ?
O2 Y1 C20 93.81(10) . . ?
O3 Y1 Y1 87.22(6) . 7_566 ?
O3 Y1 N2 95.45(8) . . ?
O3 Y1 C9 92.51(8) . . ?
N1 Y1 Y1 96.87(6) 7_566 7_566 ?
N1 Y1 O2 96.19(8) 7_566 . ?
N1 Y1 O3 79.95(8) 7_566 . ?
N1 Y1 N2 174.63(9) 7_566 . ?
N1 Y1 C9 150.79(8) 7_566 . ?
N1 Y1 C20 100.46(10) 7_566 . ?
N2 Y1 Y1 80.07(5) . 7_566 ?
N2 Y1 C9 25.74(7) . . ?
C9 Y1 Y1 54.34(6) . 7_566 ?
C20 Y1 Y1 100.79(8) . 7_566 ?
C20 Y1 O3 171.83(10) . . ?
C20 Y1 N2 84.50(10) . . ?
C20 Y1 C9 90.94(10) . . ?
C20 Si1 C21 113.3(2) . . ?
C20 Si1 C22 111.37(19) . . ?
C20 Si1 C23 112.13(17) . . ?
C22 Si1 C21 105.9(3) . . ?
C22 Si1 C23 106.3(2) . . ?
C23 Si1 C21 107.5(2) . . ?
Y1 O1 Y1 114.88(8) 7_566 . ?
C9 O1 Y1 106.80(16) . . ?
C9 O1 Y1 123.32(17) . 7_566 ?
C24 O2 Y1 119.2(2) . . ?
C24 O2 C27 108.6(3) . . ?
C27 O2 Y1 132.1(2) . . ?
C28 O3 Y1 129.4(2) . . ?
C31 O3 Y1 123.0(2) . . ?
C31 O3 C28 107.2(3) . . ?
C1 N1 Y1 116.17(18) . 7_566 ?
C8 N1 Y1 137.34(19) . 7_566 ?
C8 N1 C1 104.5(2) . . ?
C9 N2 Y1 84.09(17) . . ?
C9 N2 C10 120.7(3) . . ?
C10 N2 Y1 144.8(2) . . ?
N1 C1 C9 115.5(3) . . ?
C2 C1 N1 111.8(3) . . ?
C2 C1 C9 132.7(3) . . ?
C1 C2 H2 126.9 . . ?
C1 C2 C3 106.2(3) . . ?
C3 C2 H2 126.9 . . ?
C4 C3 C2 134.5(3) . . ?
C8 C3 C2 106.2(3) . . ?
C8 C3 C4 119.3(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.5(3) . . ?
C8 C7 H7 120.7 . . ?
N1 C8 C3 111.3(3) . . ?
N1 C8 C7 127.9(3) . . ?
C3 C8 C7 120.8(3) . . ?
O1 C9 Y1 47.77(12) . . ?
O1 C9 C1 112.9(2) . . ?
N2 C9 Y1 70.17(16) . . ?
N2 C9 O1 114.5(3) . . ?
N2 C9 C1 132.6(3) . . ?
C1 C9 Y1 151.6(2) . . ?
C11 C10 N2 122.6(4) . . ?
C15 C10 N2 117.2(3) . . ?
C15 C10 C11 120.1(4) . . ?
C10 C11 C12 115.5(5) . . ?
C10 C11 C16 123.5(3) . . ?
C12 C11 C16 121.0(4) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 C11 123.4(5) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 121.4 . . ?
C13 C14 C15 117.1(5) . . ?
C15 C14 H14 121.4 . . ?
C10 C15 C14 121.6(4) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C11 C16 C17 109.4(4) . . ?
C11 C16 C18 111.8(4) . . ?
C11 C16 C19 113.2(4) . . ?
C17 C16 C18 109.3(4) . . ?
C17 C16 C19 107.2(4) . . ?
C19 C16 C18 105.9(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Y1 C20 H20A 105.4 . . ?
Y1 C20 H20B 105.4 . . ?
Si1 C20 Y1 127.69(17) . . ?
Si1 C20 H20A 105.4 . . ?
Si1 C20 H20B 105.4 . . ?
H20A C20 H20B 106.0 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 H24A 110.2 . . ?
O2 C24 H24B 110.2 . . ?
O2 C24 C25 107.6(4) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
C24 C25 C26 107.9(4) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C25 C26 H26A 110.6 . . ?
C25 C26 H26B 110.6 . . ?
C25 C26 C27 105.7(4) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
O2 C27 C26 106.0(4) . . ?
O2 C27 H27A 110.5 . . ?
O2 C27 H27B 110.5 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
O3 C28 H28A 110.3 . . ?
O3 C28 H28B 110.3 . . ?
O3 C28 C29 106.9(4) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
C28 C29 H29A 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
C30 C29 C28 107.2(5) . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C29 C30 C31 109.4(5) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
O3 C31 H31A 110.1 . . ?
O3 C31 H31B 110.1 . . ?
C30 C31 O3 107.9(4) . . ?
C30 C31 H31A 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
