# 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_111213a
_database_code_depnum_ccdc_archive 'CCDC 1896417'
loop_
_audit_author_name
_audit_author_address
'Zhijun Feng'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-02-10 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H51 Er N4 Si4'
_chemical_formula_sum            'C25 H51 Er N4 Si4'
_chemical_formula_weight         687.31
_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'
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/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                   18.1565(16)
_cell_length_b                   11.6742(10)
_cell_length_c                   17.3053(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.1190(10)
_cell_angle_gamma                90
_cell_volume                     3465.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.639
_cell_measurement_theta_min      2.383
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    2.578
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.679
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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                6944
_reflns_number_total             8062
_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       '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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.032
_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)+(0.0352P)²+2.0554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0744
_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. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.93821(18) 0.5191(2) 0.34926(19) 0.0468(7) Uani 1 1 d . . . . .
C2 C 1.0025(2) 0.4722(3) 0.4067(2) 0.0589(8) Uani 1 1 d . . . . .
H2 H 1.048669 0.509719 0.434916 0.071 Uiso 1 1 calc R . . . .
C3 C 0.98494(18) 0.3570(3) 0.41448(19) 0.0524(7) Uani 1 1 d . . . . .
C4 C 1.0248(2) 0.2653(3) 0.4627(2) 0.0677(9) Uani 1 1 d . . . . .
H4 H 1.074886 0.275667 0.499261 0.081 Uiso 1 1 calc R . . . .
C5 C 0.9896(2) 0.1616(3) 0.4556(2) 0.0722(10) Uani 1 1 d . . . . .
H5 H 1.015837 0.100854 0.487748 0.087 Uiso 1 1 calc R . . . .
C6 C 0.9147(2) 0.1445(3) 0.4009(2) 0.0726(10) Uani 1 1 d . . . . .
H6 H 0.892129 0.072313 0.396915 0.087 Uiso 1 1 calc R . . . .
C7 C 0.8733(2) 0.2319(3) 0.3525(2) 0.0637(9) Uani 1 1 d . . . . .
H7 H 0.823376 0.219677 0.316114 0.076 Uiso 1 1 calc R . . . .
C8 C 0.90856(17) 0.3396(2) 0.35955(17) 0.0456(6) Uani 1 1 d . . . . .
C9 C 0.92871(19) 0.6350(3) 0.32135(19) 0.0526(7) Uani 1 1 d . . . . .
H9 H 0.969467 0.686104 0.343455 0.063 Uiso 1 1 calc R . . . .
C10 C 0.8610(2) 0.7970(3) 0.2463(2) 0.0614(8) Uani 1 1 d . . . . .
C11 C 0.9384(3) 0.8594(4) 0.2701(3) 0.1021(16) Uani 1 1 d . . . . .
H11A H 0.962567 0.856698 0.328368 0.153 Uiso 1 1 calc GR . . . .
H11B H 0.929900 0.937725 0.252567 0.153 Uiso 1 1 calc GR . . . .
H11C H 0.971806 0.823222 0.244293 0.153 Uiso 1 1 calc GR . . . .
C12 C 0.8122(3) 0.8508(4) 0.2947(3) 0.1005(15) Uani 1 1 d . . . . .
H12A H 0.763269 0.811306 0.281929 0.151 Uiso 1 1 calc GR . . . .
H12B H 0.802958 0.930085 0.280144 0.151 Uiso 1 1 calc GR . . . .
H12C H 0.839926 0.844446 0.352225 0.151 Uiso 1 1 calc GR . . . .
C13 C 0.8187(4) 0.8079(4) 0.1563(3) 0.121(2) Uani 1 1 d . U . . .
H13A H 0.846900 0.767428 0.126567 0.181 Uiso 1 1 calc GR . . . .
H13B H 0.814864 0.887351 0.141111 0.181 Uiso 1 1 calc GR . . . .
H13C H 0.767402 0.776012 0.143545 0.181 Uiso 1 1 calc GR . . . .
C14 C 0.7731(3) 0.5172(5) 0.4372(3) 0.1020(18) Uani 1 1 d . . . . .
H14A H 0.771585 0.438409 0.420861 0.153 Uiso 1 1 calc GR . . . .
H14B H 0.776676 0.521322 0.493691 0.153 Uiso 1 1 calc GR . . . .
H14C H 0.817760 0.553851 0.429924 0.153 Uiso 1 1 calc GR . . . .
C15 C 0.6876(5) 0.7394(5) 0.4144(4) 0.154(3) Uani 1 1 d . . . . .
H15A H 0.736643 0.773289 0.417424 0.230 Uiso 1 1 calc GR . . . .
H15B H 0.683072 0.736740 0.468140 0.230 Uiso 1 1 calc GR . . . .
H15C H 0.645856 0.784398 0.379116 0.230 Uiso 1 1 calc GR . . . .
C16 C 0.5989(4) 0.5207(5) 0.3933(4) 0.124(2) Uani 1 1 d . . . . .
H16A H 0.551459 0.559185 0.363246 0.186 Uiso 1 1 calc GR . . . .
H16B H 0.606101 0.524440 0.450747 0.186 Uiso 1 1 calc GR . . . .
H16C H 0.596087 0.442044 0.376466 0.186 Uiso 1 1 calc GR . . . .
C17 C 0.5770(3) 0.7901(4) 0.1992(4) 0.1170(19) Uani 1 1 d . . . . .
H17A H 0.556695 0.801137 0.243410 0.176 Uiso 1 1 calc GR . . . .
H17B H 0.538921 0.814074 0.148873 0.176 Uiso 1 1 calc GR . . . .
H17C H 0.623635 0.834564 0.209017 0.176 Uiso 1 1 calc GR . . . .
C18 C 0.5073(2) 0.5555(5) 0.1744(3) 0.0965(14) Uani 1 1 d . . . . .
H18A H 0.516129 0.475368 0.168522 0.145 Uiso 1 1 calc GR . . . .
H18B H 0.468964 0.583220 0.125357 0.145 Uiso 1 1 calc GR . . . .
H18C H 0.488960 0.566663 0.219914 0.145 Uiso 1 1 calc GR . . . .
C19 C 0.6260(2) 0.6180(4) 0.0953(2) 0.0834(13) Uani 1 1 d . . . . .
H19A H 0.669443 0.666473 0.098013 0.125 Uiso 1 1 calc GR . . . .
H19B H 0.582076 0.639135 0.048877 0.125 Uiso 1 1 calc GR . . . .
H19C H 0.639546 0.539618 0.089925 0.125 Uiso 1 1 calc GR . . . .
C20 C 0.6424(3) 0.2756(4) 0.2509(3) 0.0844(12) Uani 1 1 d . . . . .
H20A H 0.689456 0.263794 0.295963 0.127 Uiso 1 1 calc GR . . . .
H20B H 0.604436 0.219244 0.252608 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.622335 0.350783 0.254582 0.127 Uiso 1 1 calc GR . . . .
C21 C 0.5698(2) 0.2777(4) 0.0667(3) 0.0942(14) Uani 1 1 d . . . . .
H21A H 0.553262 0.356254 0.062508 0.141 Uiso 1 1 calc GR . . . .
H21B H 0.530601 0.230313 0.076710 0.141 Uiso 1 1 calc GR . . . .
H21C H 0.577294 0.254551 0.016622 0.141 Uiso 1 1 calc GR . . . .
C22 C 0.6967(3) 0.1118(4) 0.1467(3) 0.1045(16) Uani 1 1 d . . . . .
H22A H 0.702120 0.099304 0.094019 0.157 Uiso 1 1 calc GR . . . .
H22B H 0.659107 0.059134 0.154431 0.157 Uiso 1 1 calc GR . . . .
H22C H 0.746118 0.099697 0.188536 0.157 Uiso 1 1 calc GR . . . .
C23 C 0.8404(3) 0.4951(3) 0.0980(3) 0.0790(12) Uani 1 1 d . . . . .
H23A H 0.805917 0.559411 0.091595 0.119 Uiso 1 1 calc GR . . . .
H23B H 0.866539 0.499412 0.058051 0.119 Uiso 1 1 calc GR . . . .
H23C H 0.878214 0.496282 0.151885 0.119 Uiso 1 1 calc GR . . . .
C24 C 0.7200(3) 0.3539(5) -0.0261(2) 0.1055(18) Uani 1 1 d . . . . .
H24A H 0.688523 0.285985 -0.035970 0.158 Uiso 1 1 calc GR . . . .
H24B H 0.752470 0.353217 -0.060155 0.158 Uiso 1 1 calc GR . . . .
H24C H 0.686968 0.420217 -0.038537 0.158 Uiso 1 1 calc GR . . . .
C25 C 0.8555(3) 0.2403(4) 0.1021(3) 0.0970(15) Uani 1 1 d . . . . .
H25A H 0.885206 0.237371 0.159269 0.146 Uiso 1 1 calc GR . . . .
H25B H 0.889809 0.254097 0.071083 0.146 Uiso 1 1 calc GR . . . .
H25C H 0.828980 0.168726 0.085585 0.146 Uiso 1 1 calc GR . . . .
Er1 Er 0.76839(2) 0.51430(2) 0.22917(2) 0.04119(5) Uani 1 1 d . . . . .
N1 N 0.87883(13) 0.4399(2) 0.31929(14) 0.0448(5) Uani 1 1 d . . . . .
N2 N 0.86656(14) 0.6717(2) 0.26722(15) 0.0476(5) Uani 1 1 d . . . . .
N3 N 0.67668(14) 0.5858(2) 0.27204(15) 0.0494(6) Uani 1 1 d . . . . .
N4 N 0.73162(13) 0.3625(2) 0.15085(14) 0.0468(5) Uani 1 1 d . . . . .
Si1 Si 0.68239(6) 0.59133(10) 0.37304(6) 0.0657(3) Uani 1 1 d . . . . .
Si2 Si 0.59986(6) 0.63528(9) 0.19227(7) 0.0643(3) Uani 1 1 d . . . . .
Si3 Si 0.66341(6) 0.26210(8) 0.15311(6) 0.0591(2) Uani 1 1 d . . . . .
Si4 Si 0.78248(5) 0.35840(9) 0.08335(6) 0.0585(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(4) . ?
C1 C9 1.428(4) . ?
C1 N1 1.386(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.416(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(4) . ?
C8 N1 1.378(4) . ?
C9 H9 0.9300 . ?
C9 N2 1.282(4) . ?
C10 C11 1.516(5) . ?
C10 C12 1.539(6) . ?
C10 C13 1.500(5) . ?
C10 N2 1.502(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.870(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.861(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si1 1.857(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.867(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.856(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si2 1.898(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.860(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.869(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si3 1.872(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.882(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.862(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si4 1.866(4) . ?
Er1 N1 2.271(2) . ?
Er1 N2 2.493(2) . ?
Er1 N3 2.197(2) . ?
Er1 N4 2.197(2) . ?
N3 Si1 1.718(3) . ?
N3 Si2 1.710(3) . ?
N4 Si3 1.715(3) . ?
N4 Si4 1.711(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 127.0(3) . . ?
C2 C1 N1 112.1(3) . . ?
N1 C1 C9 120.8(3) . . ?
C1 C2 H2 126.7 . . ?
C1 C2 C3 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
C2 C3 C4 134.5(3) . . ?
C2 C3 C8 106.1(3) . . ?
C4 C3 C8 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.1(3) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C3 120.5(3) . . ?
N1 C8 C3 110.7(3) . . ?
N1 C8 C7 128.8(3) . . ?
C1 C9 H9 118.5 . . ?
N2 C9 C1 123.0(3) . . ?
N2 C9 H9 118.5 . . ?
C11 C10 C12 107.7(4) . . ?
C13 C10 C11 110.7(4) . . ?
C13 C10 C12 109.9(4) . . ?
C13 C10 N2 107.7(3) . . ?
N2 C10 C11 114.8(3) . . ?
N2 C10 C12 105.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
N1 Er1 N2 72.94(8) . . ?
N3 Er1 N1 120.63(9) . . ?
N3 Er1 N2 100.73(9) . . ?
N4 Er1 N1 97.86(8) . . ?
N4 Er1 N2 143.46(8) . . ?
N4 Er1 N3 113.81(9) . . ?
C1 N1 Er1 113.91(18) . . ?
C8 N1 C1 104.5(2) . . ?
C8 N1 Er1 141.6(2) . . ?
C9 N2 C10 118.4(3) . . ?
C9 N2 Er1 109.20(19) . . ?
C10 N2 Er1 131.91(19) . . ?
Si1 N3 Er1 123.91(13) . . ?
Si2 N3 Er1 111.33(12) . . ?
Si2 N3 Si1 124.76(15) . . ?
Si3 N4 Er1 127.81(13) . . ?
Si4 N4 Er1 108.72(13) . . ?
Si4 N4 Si3 123.47(15) . . ?
C15 Si1 C14 106.1(3) . . ?
C16 Si1 C14 107.3(3) . . ?
C16 Si1 C15 106.3(3) . . ?
N3 Si1 C14 109.53(17) . . ?
N3 Si1 C15 113.9(2) . . ?
N3 Si1 C16 113.2(2) . . ?
C17 Si2 C19 106.6(2) . . ?
C18 Si2 C17 106.7(2) . . ?
C18 Si2 C19 105.9(2) . . ?
N3 Si2 C17 114.5(2) . . ?
N3 Si2 C18 114.82(19) . . ?
N3 Si2 C19 107.70(14) . . ?
C20 Si3 C21 108.4(2) . . ?
C20 Si3 C22 107.5(2) . . ?
C21 Si3 C22 105.7(2) . . ?
N4 Si3 C20 109.14(16) . . ?
N4 Si3 C21 112.94(17) . . ?
N4 Si3 C22 112.96(19) . . ?
C24 Si4 C23 106.7(3) . . ?
C24 Si4 C25 108.5(2) . . ?
C25 Si4 C23 105.6(2) . . ?
N4 Si4 C23 106.65(16) . . ?
N4 Si4 C24 114.22(16) . . ?
N4 Si4 C25 114.4(2) . . ?

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 -179.0(4) . . . . ?
C1 C2 C3 C8 0.0(4) . . . . ?
C1 C9 N2 C10 176.2(3) . . . . ?
C1 C9 N2 Er1 3.4(4) . . . . ?
C2 C1 C9 N2 179.9(3) . . . . ?
C2 C1 N1 C8 -0.7(4) . . . . ?
C2 C1 N1 Er1 176.8(2) . . . . ?
C2 C3 C4 C5 179.2(4) . . . . ?
C2 C3 C8 C7 180.0(3) . . . . ?
C2 C3 C8 N1 -0.5(4) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C3 C8 N1 C1 0.8(3) . . . . ?
C3 C8 N1 Er1 -175.7(2) . . . . ?
C4 C3 C8 C7 -0.8(5) . . . . ?
C4 C3 C8 N1 178.7(3) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C7 C8 C3 0.7(5) . . . . ?
C6 C7 C8 N1 -178.7(3) . . . . ?
C7 C8 N1 C1 -179.8(3) . . . . ?
C7 C8 N1 Er1 3.8(5) . . . . ?
C8 C3 C4 C5 0.3(5) . . . . ?
C9 C1 C2 C3 179.6(3) . . . . ?
C9 C1 N1 C8 -179.9(3) . . . . ?
C9 C1 N1 Er1 -2.4(4) . . . . ?
C11 C10 N2 C9 19.4(5) . . . . ?
C11 C10 N2 Er1 -169.8(3) . . . . ?
C12 C10 N2 C9 -99.2(4) . . . . ?
C12 C10 N2 Er1 71.6(4) . . . . ?
C13 C10 N2 C9 143.3(4) . . . . ?
C13 C10 N2 Er1 -45.9(5) . . . . ?
Er1 N3 Si1 C14 -4.7(3) . . . . ?
Er1 N3 Si1 C15 113.9(3) . . . . ?
Er1 N3 Si1 C16 -124.4(3) . . . . ?
Er1 N3 Si2 C17 -121.9(2) . . . . ?
Er1 N3 Si2 C18 114.1(2) . . . . ?
Er1 N3 Si2 C19 -3.6(2) . . . . ?
Er1 N4 Si3 C20 -15.6(2) . . . . ?
Er1 N4 Si3 C21 105.0(2) . . . . ?
Er1 N4 Si3 C22 -135.0(2) . . . . ?
Er1 N4 Si4 C23 -6.0(2) . . . . ?
Er1 N4 Si4 C24 -123.7(2) . . . . ?
Er1 N4 Si4 C25 110.41(19) . . . . ?
N1 C1 C2 C3 0.4(4) . . . . ?
N1 C1 C9 N2 -1.0(5) . . . . ?
Si1 N3 Si2 C17 57.8(3) . . . . ?
Si1 N3 Si2 C18 -66.2(3) . . . . ?
Si1 N3 Si2 C19 176.2(2) . . . . ?
Si2 N3 Si1 C14 175.7(2) . . . . ?
Si2 N3 Si1 C15 -65.7(3) . . . . ?
Si2 N3 Si1 C16 55.9(3) . . . . ?
Si3 N4 Si4 C23 173.6(2) . . . . ?
Si3 N4 Si4 C24 56.0(3) . . . . ?
Si3 N4 Si4 C25 -70.0(2) . . . . ?
Si4 N4 Si3 C20 164.9(2) . . . . ?
Si4 N4 Si3 C21 -74.5(3) . . . . ?
Si4 N4 Si3 C22 45.4(3) . . . . ?

_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_120111b
_database_code_depnum_ccdc_archive 'CCDC 1896420'
loop_
_audit_author_name
_audit_author_address
'Zhijun Feng'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-02-10 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H51 N4 Si4 Y'
_chemical_formula_sum            'C25 H51 N4 Si4 Y'
_chemical_formula_weight         608.96
_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'
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                   18.1922(16)
_cell_length_b                   11.6913(10)
_cell_length_c                   17.2934(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.9890(10)
_cell_angle_gamma                90
_cell_volume                     3478.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.530
_cell_measurement_theta_min      2.243
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.833
_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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29572
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                4774
_reflns_number_total             7994
_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       '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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.002
_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)+(0.0401P)²+1.2187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1080
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06129(18) 1.0176(3) 0.15019(19) 0.0502(8) Uani 1 1 d . . . . .
C2 C -0.00302(19) 0.9711(3) 0.0932(2) 0.0636(10) Uani 1 1 d . . . . .
H2 H -0.049026 1.008910 0.065429 0.076 Uiso 1 1 calc R . . . .
C3 C 0.01411(18) 0.8554(3) 0.0850(2) 0.0540(8) Uani 1 1 d . . . . .
C4 C -0.0259(2) 0.7640(3) 0.0376(2) 0.0708(10) Uani 1 1 d . . . . .
H4 H -0.075899 0.774449 0.001350 0.085 Uiso 1 1 calc R . . . .
C5 C 0.0086(2) 0.6603(3) 0.0449(2) 0.0763(11) Uani 1 1 d . . . . .
H5 H -0.017746 0.599544 0.013117 0.092 Uiso 1 1 calc R . . . .
C6 C 0.0836(2) 0.6436(3) 0.0999(2) 0.0753(11) Uani 1 1 d . . . . .
H6 H 0.106083 0.571450 0.104061 0.090 Uiso 1 1 calc R . . . .
C7 C 0.1249(2) 0.7305(3) 0.1477(2) 0.0664(10) Uani 1 1 d . . . . .
H7 H 0.174637 0.718237 0.184031 0.080 Uiso 1 1 calc R . . . .
C8 C 0.08980(18) 0.8384(3) 0.14029(18) 0.0474(8) Uani 1 1 d . . . . .
C9 C 0.07106(19) 1.1333(3) 0.1776(2) 0.0572(9) Uani 1 1 d . . . . .
H9 H 0.030767 1.184689 0.154857 0.069 Uiso 1 1 calc R . . . .
C10 C 0.1390(2) 1.2952(3) 0.2530(2) 0.0636(9) Uani 1 1 d . . . . .
C11 C 0.0617(3) 1.3570(3) 0.2299(3) 0.1027(16) Uani 1 1 d . . . . .
H11A H 0.036754 1.352766 0.171792 0.154 Uiso 1 1 calc GR . . . .
H11B H 0.070182 1.435719 0.246218 0.154 Uiso 1 1 calc GR . . . .
H11C H 0.029141 1.321800 0.257062 0.154 Uiso 1 1 calc GR . . . .
C12 C 0.1872(3) 1.3486(3) 0.2047(3) 0.1016(15) Uani 1 1 d . . . . .
H12A H 0.236796 1.311268 0.218992 0.152 Uiso 1 1 calc GR . . . .
H12B H 0.194562 1.428499 0.217626 0.152 Uiso 1 1 calc GR . . . .
H12C H 0.160404 1.339509 0.147250 0.152 Uiso 1 1 calc GR . . . .
C13 C 0.1811(3) 1.3052(4) 0.3425(3) 0.125(2) Uani 1 1 d . . . . .
H13A H 0.153692 1.263154 0.372165 0.188 Uiso 1 1 calc GR . . . .
H13B H 0.184178 1.384263 0.358221 0.188 Uiso 1 1 calc GR . . . .
H13C H 0.232636 1.274716 0.354578 0.188 Uiso 1 1 calc GR . . . .
C14 C 0.2282(3) 1.0192(4) 0.0639(2) 0.1042(16) Uani 1 1 d . . . . .
H14A H 0.230209 0.939893 0.078759 0.156 Uiso 1 1 calc GR . . . .
H14B H 0.223725 1.025682 0.007169 0.156 Uiso 1 1 calc GR . . . .
H14C H 0.184103 1.054628 0.072862 0.156 Uiso 1 1 calc GR . . . .
C15 C 0.3146(4) 1.2406(4) 0.0864(3) 0.152(2) Uani 1 1 d . . . . .
H15A H 0.267953 1.277288 0.088097 0.228 Uiso 1 1 calc GR . . . .
H15B H 0.314484 1.237435 0.030885 0.228 Uiso 1 1 calc GR . . . .
H15C H 0.358996 1.283200 0.118922 0.228 Uiso 1 1 calc GR . . . .
C16 C 0.4011(3) 1.0196(5) 0.1060(3) 0.125(2) Uani 1 1 d . . . . .
H16A H 0.449177 1.054964 0.137229 0.187 Uiso 1 1 calc GR . . . .
H16B H 0.394372 1.025953 0.048748 0.187 Uiso 1 1 calc GR . . . .
H16C H 0.401960 0.940278 0.120669 0.187 Uiso 1 1 calc GR . . . .
C17 C 0.4233(3) 1.2895(4) 0.3027(3) 0.1223(19) Uani 1 1 d . . . . .
H17A H 0.445568 1.300952 0.259971 0.184 Uiso 1 1 calc GR . . . .
H17B H 0.459531 1.313991 0.353897 0.184 Uiso 1 1 calc GR . . . .
H17C H 0.376273 1.333276 0.290921 0.184 Uiso 1 1 calc GR . . . .
C18 C 0.4935(2) 1.0553(4) 0.3261(3) 0.0998(15) Uani 1 1 d . . . . .
H18A H 0.483859 0.974673 0.327445 0.150 Uiso 1 1 calc GR . . . .
H18B H 0.530492 1.078382 0.377321 0.150 Uiso 1 1 calc GR . . . .
H18C H 0.513854 1.071577 0.282617 0.150 Uiso 1 1 calc GR . . . .
C19 C 0.3747(2) 1.1169(4) 0.4049(2) 0.0870(13) Uani 1 1 d . . . . .
H19A H 0.327817 1.158302 0.399657 0.131 Uiso 1 1 calc GR . . . .
H19B H 0.416101 1.145834 0.450724 0.131 Uiso 1 1 calc GR . . . .
H19C H 0.366933 1.037193 0.413132 0.131 Uiso 1 1 calc GR . . . .
C20 C 0.3569(2) 0.7753(4) 0.2494(2) 0.0912(13) Uani 1 1 d . . . . .
H20A H 0.309329 0.768476 0.204428 0.137 Uiso 1 1 calc GR . . . .
H20B H 0.392282 0.716333 0.245719 0.137 Uiso 1 1 calc GR . . . .
H20C H 0.379725 0.848831 0.247578 0.137 Uiso 1 1 calc GR . . . .
C21 C 0.4299(2) 0.7758(4) 0.4331(3) 0.0968(14) Uani 1 1 d . . . . .
H21A H 0.447936 0.853297 0.435389 0.145 Uiso 1 1 calc GR . . . .
H21B H 0.468024 0.725165 0.424526 0.145 Uiso 1 1 calc GR . . . .
H21C H 0.421705 0.756867 0.483741 0.145 Uiso 1 1 calc GR . . . .
C22 C 0.3022(3) 0.6101(3) 0.3515(3) 0.1100(16) Uani 1 1 d . . . . .
H22A H 0.296271 0.596734 0.403911 0.165 Uiso 1 1 calc GR . . . .
H22B H 0.339778 0.557639 0.343662 0.165 Uiso 1 1 calc GR . . . .
H22C H 0.253180 0.598817 0.309296 0.165 Uiso 1 1 calc GR . . . .
C23 C 0.1605(3) 0.9932(3) 0.4034(3) 0.0875(13) Uani 1 1 d . . . . .
H23A H 0.195403 1.057119 0.412903 0.131 Uiso 1 1 calc GR . . . .
H23B H 0.132231 0.995527 0.441629 0.131 Uiso 1 1 calc GR . . . .
H23C H 0.124606 0.996854 0.348690 0.131 Uiso 1 1 calc GR . . . .
C24 C 0.2798(2) 0.8524(5) 0.5266(2) 0.1123(18) Uani 1 1 d . . . . .
H24A H 0.309144 0.782619 0.537194 0.168 Uiso 1 1 calc GR . . . .
H24B H 0.247600 0.856067 0.560897 0.168 Uiso 1 1 calc GR . . . .
H24C H 0.314722 0.916449 0.538120 0.168 Uiso 1 1 calc GR . . . .
C25 C 0.1450(2) 0.7390(4) 0.3988(3) 0.1033(16) Uani 1 1 d . . . . .
H25A H 0.115559 0.735564 0.341628 0.155 Uiso 1 1 calc GR . . . .
H25B H 0.110489 0.752937 0.429638 0.155 Uiso 1 1 calc GR . . . .
H25C H 0.171448 0.667606 0.415679 0.155 Uiso 1 1 calc GR . . . .
Y1 Y 0.23197(2) 1.01218(2) 0.27029(2) 0.04499(10) Uani 1 1 d . . . . .
N1 N 0.11980(14) 0.9388(2) 0.18026(15) 0.0491(6) Uani 1 1 d . . . . .
N2 N 0.13281(15) 1.1699(2) 0.23202(15) 0.0499(6) Uani 1 1 d . . . . .
N3 N 0.32429(14) 1.0861(2) 0.22857(15) 0.0527(7) Uani 1 1 d . . . . .
N4 N 0.26821(14) 0.8601(2) 0.34998(15) 0.0498(6) Uani 1 1 d . . . . .
Si1 Si 0.31920(7) 1.09216(10) 0.12782(6) 0.0708(3) Uani 1 1 d . . . . .
Si2 Si 0.40100(6) 1.13506(9) 0.30880(7) 0.0686(3) Uani 1 1 d . . . . .
Si3 Si 0.33613(6) 0.76043(8) 0.34678(6) 0.0630(3) Uani 1 1 d . . . . .
Si4 Si 0.21739(6) 0.85665(9) 0.41725(6) 0.0634(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 1.426(4) . ?
C1 N1 1.375(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(4) . ?
C3 C4 1.398(4) . ?
C3 C8 1.412(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.352(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(4) . ?
C8 N1 1.382(4) . ?
C9 H9 0.9300 . ?
C9 N2 1.282(4) . ?
C10 C11 1.514(5) . ?
C10 C12 1.527(5) . ?
C10 C13 1.491(5) . ?
C10 N2 1.504(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.870(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.869(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si1 1.857(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.861(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.861(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si2 1.884(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.849(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.875(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si3 1.874(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.875(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.863(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si4 1.859(4) . ?
Y1 N1 2.293(2) . ?
Y1 N2 2.513(2) . ?
Y1 N3 2.208(2) . ?
Y1 N4 2.214(2) . ?
N3 Si1 1.716(3) . ?
N3 Si2 1.715(3) . ?
N4 Si3 1.713(3) . ?
N4 Si4 1.706(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 126.8(3) . . ?
C2 C1 N1 112.4(3) . . ?
N1 C1 C9 120.8(3) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.7(3) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C8 105.5(3) . . ?
C4 C3 C2 134.8(3) . . ?
C4 C3 C8 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C3 120.3(3) . . ?
N1 C8 C3 111.0(3) . . ?
N1 C8 C7 128.7(3) . . ?
C1 C9 H9 118.5 . . ?
N2 C9 C1 123.1(3) . . ?
N2 C9 H9 118.5 . . ?
C11 C10 C12 108.0(3) . . ?
C13 C10 C11 110.9(4) . . ?
C13 C10 C12 110.0(4) . . ?
C13 C10 N2 107.5(3) . . ?
N2 C10 C11 114.3(3) . . ?
N2 C10 C12 106.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
N1 Y1 N2 72.04(8) . . ?
N3 Y1 N1 121.87(9) . . ?
N3 Y1 N2 100.61(9) . . ?
N3 Y1 N4 114.41(10) . . ?
N4 Y1 N1 98.12(9) . . ?
N4 Y1 N2 142.73(9) . . ?
C1 N1 C8 104.4(2) . . ?
C1 N1 Y1 114.51(19) . . ?
C8 N1 Y1 141.0(2) . . ?
C9 N2 C10 118.7(3) . . ?
C9 N2 Y1 109.3(2) . . ?
C10 N2 Y1 131.3(2) . . ?
Si1 N3 Y1 123.54(13) . . ?
Si2 N3 Y1 111.81(13) . . ?
Si2 N3 Si1 124.65(15) . . ?
Si3 N4 Y1 126.73(14) . . ?
Si4 N4 Y1 109.02(13) . . ?
Si4 N4 Si3 124.24(15) . . ?
C15 Si1 C14 106.0(3) . . ?
C16 Si1 C14 106.6(2) . . ?
C16 Si1 C15 106.6(3) . . ?
N3 Si1 C14 109.06(16) . . ?
N3 Si1 C15 114.13(19) . . ?
N3 Si1 C16 113.94(18) . . ?
C17 Si2 C19 106.4(2) . . ?
C18 Si2 C17 107.0(2) . . ?
C18 Si2 C19 106.1(2) . . ?
N3 Si2 C17 114.39(19) . . ?
N3 Si2 C18 114.71(18) . . ?
N3 Si2 C19 107.62(15) . . ?
C20 Si3 C21 108.3(2) . . ?
C20 Si3 C22 107.2(2) . . ?
C22 Si3 C21 106.4(2) . . ?
N4 Si3 C20 109.17(16) . . ?
N4 Si3 C21 112.83(16) . . ?
N4 Si3 C22 112.69(18) . . ?
C24 Si4 C23 106.3(2) . . ?
C25 Si4 C23 106.1(2) . . ?
C25 Si4 C24 108.5(2) . . ?
N4 Si4 C23 106.99(15) . . ?
N4 Si4 C24 114.00(16) . . ?
N4 Si4 C25 114.32(19) . . ?

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 -179.5(4) . . . . ?
C1 C2 C3 C8 0.9(4) . . . . ?
C1 C9 N2 C10 176.5(3) . . . . ?
C1 C9 N2 Y1 4.6(4) . . . . ?
C2 C1 C9 N2 179.1(3) . . . . ?
C2 C1 N1 C8 -0.5(4) . . . . ?
C2 C1 N1 Y1 176.6(2) . . . . ?
C2 C3 C4 C5 -180.0(4) . . . . ?
C2 C3 C8 C7 179.7(3) . . . . ?
C2 C3 C8 N1 -1.2(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C8 N1 C1 1.1(3) . . . . ?
C3 C8 N1 Y1 -174.8(2) . . . . ?
C4 C3 C8 C7 0.1(5) . . . . ?
C4 C3 C8 N1 179.1(3) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C7 C8 C3 0.2(5) . . . . ?
C6 C7 C8 N1 -178.7(3) . . . . ?
C7 C8 N1 C1 180.0(3) . . . . ?
C7 C8 N1 Y1 4.2(6) . . . . ?
C8 C3 C4 C5 -0.4(6) . . . . ?
C9 C1 C2 C3 179.1(3) . . . . ?
C9 C1 N1 C8 -179.9(3) . . . . ?
C9 C1 N1 Y1 -2.8(4) . . . . ?
C11 C10 N2 C9 20.5(5) . . . . ?
C11 C10 N2 Y1 -169.6(3) . . . . ?
C12 C10 N2 C9 -98.4(4) . . . . ?
C12 C10 N2 Y1 71.5(4) . . . . ?
C13 C10 N2 C9 144.0(4) . . . . ?
C13 C10 N2 Y1 -46.2(4) . . . . ?
Y1 N3 Si1 C14 -3.6(2) . . . . ?
Y1 N3 Si1 C15 114.8(3) . . . . ?
Y1 N3 Si1 C16 -122.5(2) . . . . ?
Y1 N3 Si2 C17 -122.0(2) . . . . ?
Y1 N3 Si2 C18 113.8(2) . . . . ?
Y1 N3 Si2 C19 -4.0(2) . . . . ?
Y1 N4 Si3 C20 -15.1(2) . . . . ?
Y1 N4 Si3 C21 105.4(2) . . . . ?
Y1 N4 Si3 C22 -134.0(2) . . . . ?
Y1 N4 Si4 C23 -6.6(2) . . . . ?
Y1 N4 Si4 C24 -123.8(2) . . . . ?
Y1 N4 Si4 C25 110.55(18) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
N1 C1 C9 N2 -1.6(5) . . . . ?
Si1 N3 Si2 C17 58.4(3) . . . . ?
Si1 N3 Si2 C18 -65.8(3) . . . . ?
Si1 N3 Si2 C19 176.4(2) . . . . ?
Si2 N3 Si1 C14 176.0(2) . . . . ?
Si2 N3 Si1 C15 -65.7(3) . . . . ?
Si2 N3 Si1 C16 57.1(3) . . . . ?
Si3 N4 Si4 C23 173.3(2) . . . . ?
Si3 N4 Si4 C24 56.1(3) . . . . ?
Si3 N4 Si4 C25 -69.6(2) . . . . ?
Si4 N4 Si3 C20 165.1(2) . . . . ?
Si4 N4 Si3 C21 -74.4(2) . . . . ?
Si4 N4 Si3 C22 46.1(3) . . . . ?

_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_111213b
_database_code_depnum_ccdc_archive 'CCDC 1896418'
loop_
_audit_author_name
_audit_author_address
'Zhijun Feng'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-02-10 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H51 Dy N4 Si4'
_chemical_formula_sum            'C25 H51 Dy N4 Si4'
_chemical_formula_weight         682.55
_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'
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/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                   18.233(3)
_cell_length_b                   11.728(2)
_cell_length_c                   17.281(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.947(2)
_cell_angle_gamma                90
_cell_volume                     3495.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.098
_cell_measurement_theta_min      2.237
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.7548
_exptl_absorpt_correction_T_min  0.399494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2004/1 (Bruker,2004) was used for absorption correction. R(int) was 0.1333 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.3995. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28487
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.656
_diffrn_reflns_theta_min         2.100
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_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                5563
_reflns_number_total             8052
_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       '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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.194
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.005
_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)+(0.0905P)²+1.7492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1586
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9392(4) 0.5165(5) 0.3493(4) 0.0508(14) Uani 1 1 d . . . . .
C2 C 1.0034(4) 0.4707(5) 0.4066(4) 0.0615(17) Uani 1 1 d . . . . .
H2 H 1.049158 0.508515 0.434577 0.074 Uiso 1 1 calc R . . . .
C3 C 0.9864(4) 0.3558(5) 0.4145(4) 0.0553(15) Uani 1 1 d . . . . .
C4 C 1.0267(4) 0.2640(6) 0.4628(5) 0.071(2) Uani 1 1 d . . . . .
H4 H 1.076682 0.274220 0.498823 0.085 Uiso 1 1 calc R . . . .
C5 C 0.9912(4) 0.1599(6) 0.4559(5) 0.075(2) Uani 1 1 d . . . . .
H5 H 1.017101 0.099395 0.488124 0.090 Uiso 1 1 calc R . . . .
C6 C 0.9173(5) 0.1437(6) 0.4017(5) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.895149 0.071588 0.397662 0.091 Uiso 1 1 calc R . . . .
C7 C 0.8747(4) 0.2308(5) 0.3528(5) 0.0676(18) Uani 1 1 d . . . . .
H7 H 0.824858 0.218657 0.316853 0.081 Uiso 1 1 calc R . . . .
C8 C 0.9104(3) 0.3377(5) 0.3605(3) 0.0475(13) Uani 1 1 d . . . . .
C9 C 0.9282(4) 0.6337(5) 0.3220(4) 0.0579(16) Uani 1 1 d . . . . .
H9 H 0.968224 0.685362 0.344326 0.069 Uiso 1 1 calc R . . . .
C10 C 0.8607(4) 0.7939(5) 0.2475(4) 0.0643(17) Uani 1 1 d . . . . .
C11 C 0.9372(5) 0.8551(7) 0.2694(6) 0.107(3) Uani 1 1 d . . . . .
H11A H 0.962276 0.852050 0.327500 0.160 Uiso 1 1 calc GR . . . .
H11B H 0.928594 0.933202 0.252193 0.160 Uiso 1 1 calc GR . . . .
H11C H 0.969481 0.819111 0.242344 0.160 Uiso 1 1 calc GR . . . .
C12 C 0.8132(6) 0.8477(6) 0.2969(6) 0.102(3) Uani 1 1 d . . . . .
H12A H 0.762666 0.813374 0.281252 0.153 Uiso 1 1 calc GR . . . .
H12B H 0.808034 0.928140 0.286164 0.153 Uiso 1 1 calc GR . . . .
H12C H 0.839100 0.835297 0.354235 0.153 Uiso 1 1 calc GR . . . .
C13 C 0.8181(7) 0.8035(8) 0.1574(6) 0.131(5) Uani 1 1 d . . . . .
H13A H 0.846484 0.763922 0.127563 0.197 Uiso 1 1 calc GR . . . .
H13B H 0.813226 0.882445 0.141813 0.197 Uiso 1 1 calc GR . . . .
H13C H 0.767508 0.770379 0.145216 0.197 Uiso 1 1 calc GR . . . .
C14 C 0.7731(6) 0.5231(9) 0.4357(6) 0.109(4) Uani 1 1 d . . . . .
H14A H 0.774554 0.446038 0.417619 0.164 Uiso 1 1 calc GR . . . .
H14B H 0.776123 0.523177 0.492226 0.164 Uiso 1 1 calc GR . . . .
H14C H 0.816212 0.564795 0.429598 0.164 Uiso 1 1 calc GR . . . .
C15 C 0.6845(9) 0.7384(10) 0.4147(7) 0.163(6) Uani 1 1 d . . . . .
H15A H 0.730792 0.775696 0.412825 0.245 Uiso 1 1 calc GR . . . .
H15B H 0.684910 0.734575 0.470279 0.245 Uiso 1 1 calc GR . . . .
H15C H 0.639955 0.780736 0.382523 0.245 Uiso 1 1 calc GR . . . .
C16 C 0.6006(7) 0.5181(10) 0.3948(7) 0.125(4) Uani 1 1 d . . . . .
H16A H 0.552156 0.552460 0.363851 0.188 Uiso 1 1 calc GR . . . .
H16B H 0.607443 0.524071 0.452176 0.188 Uiso 1 1 calc GR . . . .
H16C H 0.600481 0.439246 0.380027 0.188 Uiso 1 1 calc GR . . . .
C17 C 0.5756(6) 0.7897(8) 0.1949(7) 0.122(4) Uani 1 1 d . . . . .
H17A H 0.558335 0.803818 0.240947 0.183 Uiso 1 1 calc GR . . . .
H17B H 0.535411 0.810788 0.145437 0.183 Uiso 1 1 calc GR . . . .
H17C H 0.621239 0.833924 0.200275 0.183 Uiso 1 1 calc GR . . . .
C18 C 0.5056(5) 0.5561(10) 0.1745(6) 0.105(3) Uani 1 1 d . . . . .
H18A H 0.511038 0.479569 0.157386 0.158 Uiso 1 1 calc GR . . . .
H18B H 0.464541 0.593740 0.132936 0.158 Uiso 1 1 calc GR . . . .
H18C H 0.493522 0.554251 0.224564 0.158 Uiso 1 1 calc GR . . . .
C19 C 0.6244(5) 0.6138(8) 0.0935(4) 0.088(3) Uani 1 1 d . . . . .
H19A H 0.664165 0.666899 0.092655 0.132 Uiso 1 1 calc GR . . . .
H19B H 0.579235 0.626310 0.046607 0.132 Uiso 1 1 calc GR . . . .
H19C H 0.642785 0.537368 0.092123 0.132 Uiso 1 1 calc GR . . . .
C20 C 0.6444(5) 0.2760(8) 0.2519(5) 0.092(3) Uani 1 1 d . . . . .
H20A H 0.691826 0.292129 0.295198 0.138 Uiso 1 1 calc GR . . . .
H20B H 0.622397 0.206559 0.263899 0.138 Uiso 1 1 calc GR . . . .
H20C H 0.608541 0.337515 0.247352 0.138 Uiso 1 1 calc GR . . . .
C21 C 0.5717(5) 0.2729(8) 0.0687(6) 0.099(3) Uani 1 1 d . . . . .
H21A H 0.551850 0.348936 0.067498 0.148 Uiso 1 1 calc GR . . . .
H21B H 0.534942 0.219536 0.076951 0.148 Uiso 1 1 calc GR . . . .
H21C H 0.579974 0.256759 0.017734 0.148 Uiso 1 1 calc GR . . . .
C22 C 0.6984(6) 0.1091(7) 0.1505(7) 0.110(3) Uani 1 1 d . . . . .
H22A H 0.707161 0.095866 0.099374 0.165 Uiso 1 1 calc GR . . . .
H22B H 0.659363 0.057550 0.155650 0.165 Uiso 1 1 calc GR . . . .
H22C H 0.745716 0.096904 0.194732 0.165 Uiso 1 1 calc GR . . . .
C23 C 0.8395(6) 0.4936(6) 0.0968(6) 0.088(3) Uani 1 1 d . . . . .
H23A H 0.804820 0.557065 0.090774 0.132 Uiso 1 1 calc GR . . . .
H23B H 0.865305 0.498840 0.056498 0.132 Uiso 1 1 calc GR . . . .
H23C H 0.877310 0.494908 0.150493 0.132 Uiso 1 1 calc GR . . . .
C24 C 0.7207(5) 0.3523(10) -0.0264(5) 0.111(4) Uani 1 1 d . . . . .
H24A H 0.691447 0.282660 -0.036603 0.167 Uiso 1 1 calc GR . . . .
H24B H 0.752577 0.355669 -0.060970 0.167 Uiso 1 1 calc GR . . . .
H24C H 0.685838 0.416069 -0.037861 0.167 Uiso 1 1 calc GR . . . .
C25 C 0.8553(5) 0.2390(8) 0.0994(7) 0.104(3) Uani 1 1 d . . . . .
H25A H 0.885818 0.236154 0.156249 0.157 Uiso 1 1 calc GR . . . .
H25B H 0.888570 0.252299 0.067182 0.157 Uiso 1 1 calc GR . . . .
H25C H 0.828618 0.167810 0.083552 0.157 Uiso 1 1 calc GR . . . .
Dy1 Dy 0.76753(2) 0.51171(2) 0.23026(2) 0.04602(12) Uani 1 1 d . . . . .
N1 N 0.8804(3) 0.4374(4) 0.3198(3) 0.0513(12) Uani 1 1 d . . . . .
N2 N 0.8670(3) 0.6689(4) 0.2693(3) 0.0503(11) Uani 1 1 d . . . . .
N3 N 0.6749(3) 0.5882(4) 0.2720(3) 0.0548(12) Uani 1 1 d . . . . .
N4 N 0.7325(3) 0.3594(4) 0.1503(3) 0.0492(11) Uani 1 1 d . . . . .
Si1 Si 0.68039(13) 0.5922(2) 0.37281(13) 0.0714(6) Uani 1 1 d . . . . .
Si2 Si 0.59825(12) 0.63523(18) 0.19111(14) 0.0696(5) Uani 1 1 d . . . . .
Si3 Si 0.66493(12) 0.26011(16) 0.15378(13) 0.0637(5) Uani 1 1 d . . . . .
Si4 Si 0.78302(11) 0.35700(18) 0.08217(12) 0.0634(5) 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 1.445(8) . ?
C1 N1 1.384(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(8) . ?
C3 C4 1.413(8) . ?
C3 C8 1.413(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(8) . ?
C8 N1 1.383(7) . ?
C9 H9 0.9300 . ?
C9 N2 1.260(7) . ?
C10 C11 1.503(10) . ?
C10 C12 1.536(11) . ?
C10 C13 1.502(10) . ?
C10 N2 1.508(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.871(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.854(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si1 1.837(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.864(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.866(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si2 1.913(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.861(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.858(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si3 1.880(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.877(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.852(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si4 1.867(8) . ?
Dy1 N1 2.306(5) . ?
Dy1 N2 2.520(5) . ?
Dy1 N3 2.230(5) . ?
Dy1 N4 2.221(4) . ?
Dy1 Si2 3.2751(19) . ?
N3 Si1 1.712(5) . ?
N3 Si2 1.715(5) . ?
N4 Si3 1.710(5) . ?
N4 Si4 1.715(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 127.0(6) . . ?
C2 C1 N1 112.3(5) . . ?
N1 C1 C9 120.6(5) . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.4(5) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 C4 134.6(6) . . ?
C2 C3 C8 106.4(5) . . ?
C8 C3 C4 119.0(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(6) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.7(7) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 121.7 . . ?
C6 C7 C8 116.7(6) . . ?
C8 C7 H7 121.7 . . ?
C7 C8 C3 121.6(5) . . ?
N1 C8 C3 110.5(5) . . ?
N1 C8 C7 127.8(6) . . ?
C1 C9 H9 118.5 . . ?
N2 C9 C1 122.9(6) . . ?
N2 C9 H9 118.5 . . ?
C11 C10 C12 108.0(7) . . ?
C11 C10 N2 114.4(6) . . ?
C13 C10 C11 110.5(8) . . ?
C13 C10 C12 110.5(8) . . ?
C13 C10 N2 107.7(6) . . ?
N2 C10 C12 105.8(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
N1 Dy1 N2 71.91(16) . . ?
N1 Dy1 Si2 151.80(13) . . ?
N2 Dy1 Si2 106.23(12) . . ?
N3 Dy1 N1 122.65(18) . . ?
N3 Dy1 N2 100.01(18) . . ?
N3 Dy1 Si2 29.15(13) . . ?
N4 Dy1 N1 97.31(16) . . ?
N4 Dy1 N2 142.33(17) . . ?
N4 Dy1 N3 115.45(19) . . ?
N4 Dy1 Si2 99.53(12) . . ?
C1 N1 Dy1 114.2(4) . . ?
C8 N1 C1 104.3(5) . . ?
C8 N1 Dy1 141.3(4) . . ?
C9 N2 C10 118.5(5) . . ?
C9 N2 Dy1 110.2(4) . . ?
C10 N2 Dy1 130.9(4) . . ?
Si1 N3 Dy1 122.7(3) . . ?
Si1 N3 Si2 125.7(3) . . ?
Si2 N3 Dy1 111.6(3) . . ?
Si3 N4 Dy1 126.2(3) . . ?
Si3 N4 Si4 124.5(3) . . ?
Si4 N4 Dy1 109.3(2) . . ?
C15 Si1 C14 105.0(6) . . ?
C16 Si1 C14 107.6(5) . . ?
C16 Si1 C15 106.9(6) . . ?
N3 Si1 C14 108.8(4) . . ?
N3 Si1 C15 113.8(4) . . ?
N3 Si1 C16 114.2(4) . . ?
C17 Si2 C18 106.8(5) . . ?
C17 Si2 C19 106.3(5) . . ?
C17 Si2 Dy1 128.9(4) . . ?
C18 Si2 C19 105.7(4) . . ?
C18 Si2 Dy1 123.9(3) . . ?
C19 Si2 Dy1 68.7(2) . . ?
N3 Si2 C17 114.5(4) . . ?
N3 Si2 C18 115.0(4) . . ?
N3 Si2 C19 107.9(3) . . ?
N3 Si2 Dy1 39.29(17) . . ?
C20 Si3 C22 106.6(5) . . ?
C21 Si3 C20 108.1(4) . . ?
C21 Si3 C22 105.9(4) . . ?
N4 Si3 C20 108.9(3) . . ?
N4 Si3 C21 113.7(3) . . ?
N4 Si3 C22 113.3(4) . . ?
C24 Si4 C23 106.9(5) . . ?
C24 Si4 C25 108.0(5) . . ?
C25 Si4 C23 106.5(4) . . ?
N4 Si4 C23 106.7(3) . . ?
N4 Si4 C24 114.0(3) . . ?
N4 Si4 C25 114.3(4) . . ?

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 -179.2(8) . . . . ?
C1 C2 C3 C8 -0.4(8) . . . . ?
C1 C9 N2 C10 177.8(6) . . . . ?
C1 C9 N2 Dy1 4.5(8) . . . . ?
C2 C1 C9 N2 -179.5(7) . . . . ?
C2 C1 N1 C8 -0.6(8) . . . . ?
C2 C1 N1 Dy1 175.8(5) . . . . ?
C2 C3 C4 C5 178.8(8) . . . . ?
C2 C3 C8 C7 -180.0(6) . . . . ?
C2 C3 C8 N1 0.0(8) . . . . ?
C3 C4 C5 C6 0.9(12) . . . . ?
C3 C8 N1 C1 0.4(7) . . . . ?
C3 C8 N1 Dy1 -174.4(5) . . . . ?
C4 C3 C8 C7 -0.9(10) . . . . ?
C4 C3 C8 N1 179.0(6) . . . . ?
C4 C5 C6 C7 -1.2(13) . . . . ?
C5 C6 C7 C8 0.4(12) . . . . ?
C6 C7 C8 C3 0.6(11) . . . . ?
C6 C7 C8 N1 -179.3(7) . . . . ?
C7 C8 N1 C1 -179.7(7) . . . . ?
C7 C8 N1 Dy1 5.5(11) . . . . ?
C8 C3 C4 C5 0.1(11) . . . . ?
C9 C1 C2 C3 178.2(7) . . . . ?
C9 C1 N1 C8 -178.4(6) . . . . ?
C9 C1 N1 Dy1 -2.0(8) . . . . ?
C11 C10 N2 C9 19.8(9) . . . . ?
C11 C10 N2 Dy1 -168.5(6) . . . . ?
C12 C10 N2 C9 -98.9(7) . . . . ?
C12 C10 N2 Dy1 72.8(7) . . . . ?
C13 C10 N2 C9 142.9(8) . . . . ?
C13 C10 N2 Dy1 -45.4(9) . . . . ?
Dy1 N3 Si1 C14 -0.3(5) . . . . ?
Dy1 N3 Si1 C15 116.4(6) . . . . ?
Dy1 N3 Si1 C16 -120.5(5) . . . . ?
Dy1 N3 Si2 C17 -122.1(5) . . . . ?
Dy1 N3 Si2 C18 113.6(4) . . . . ?
Dy1 N3 Si2 C19 -4.0(4) . . . . ?
Dy1 N4 Si3 C20 -15.3(5) . . . . ?
Dy1 N4 Si3 C21 105.3(4) . . . . ?
Dy1 N4 Si3 C22 -133.7(4) . . . . ?
Dy1 N4 Si4 C23 -5.9(4) . . . . ?
Dy1 N4 Si4 C24 -123.7(4) . . . . ?
Dy1 N4 Si4 C25 111.5(4) . . . . ?
N1 C1 C2 C3 0.6(9) . . . . ?
N1 C1 C9 N2 -2.1(11) . . . . ?
Si1 N3 Si2 C17 60.5(6) . . . . ?
Si1 N3 Si2 C18 -63.7(6) . . . . ?
Si1 N3 Si2 C19 178.6(4) . . . . ?
Si1 N3 Si2 Dy1 -177.4(6) . . . . ?
Si2 N3 Si1 C14 176.7(5) . . . . ?
Si2 N3 Si1 C15 -66.5(7) . . . . ?
Si2 N3 Si1 C16 56.5(6) . . . . ?
Si3 N4 Si4 C23 173.2(4) . . . . ?
Si3 N4 Si4 C24 55.5(5) . . . . ?
Si3 N4 Si4 C25 -69.4(5) . . . . ?
Si4 N4 Si3 C20 165.7(4) . . . . ?
Si4 N4 Si3 C21 -73.7(5) . . . . ?
Si4 N4 Si3 C22 47.3(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_111226a
_database_code_depnum_ccdc_archive 'CCDC 1896419'
loop_
_audit_author_name
_audit_author_address
'Zhijun Feng'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-02-10 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H51 N4 Nd Si4'
_chemical_formula_sum            'C25 H51 N4 Nd Si4'
_chemical_formula_weight         664.29
_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'
Nd Nd -0.1943 3.0179 '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/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                   18.3322(11)
_cell_length_b                   11.7260(7)
_cell_length_c                   17.2138(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.5360(10)
_cell_angle_gamma                90
_cell_volume                     3508.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.584
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.635
_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    1.258
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                6617
_reflns_number_total             8097
_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       '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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.059
_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     322
_refine_ls_number_reflns         8097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.016
_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)+(0.0293P)²+1.3324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0657
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.94301(14) 0.51546(19) 0.35188(16) 0.0470(5) Uani 1 1 d . . . . .
C2 C 1.00663(15) 0.4688(2) 0.40815(17) 0.0574(7) Uani 1 1 d . . . . .
H2 H 1.052277 0.506361 0.435496 0.069 Uiso 1 1 calc R . . . .
C3 C 0.98977(14) 0.3541(2) 0.41659(15) 0.0496(6) Uani 1 1 d . . . . .
C4 C 1.02958(17) 0.2625(2) 0.46434(18) 0.0653(7) Uani 1 1 d . . . . .
H4 H 1.078941 0.273027 0.500627 0.078 Uiso 1 1 calc R . . . .
C5 C 0.99535(18) 0.1590(2) 0.4570(2) 0.0684(8) Uani 1 1 d . . . . .
H5 H 1.021526 0.098496 0.488635 0.082 Uiso 1 1 calc R . . . .
C6 C 0.92157(19) 0.1417(2) 0.40274(19) 0.0699(8) Uani 1 1 d . . . . .
H6 H 0.899653 0.069514 0.398637 0.084 Uiso 1 1 calc R . . . .
C7 C 0.88038(17) 0.2286(2) 0.35517(18) 0.0629(7) Uani 1 1 d . . . . .
H7 H 0.831187 0.216060 0.319062 0.075 Uiso 1 1 calc R . . . .
C8 C 0.91441(14) 0.33657(19) 0.36247(14) 0.0453(5) Uani 1 1 d . . . . .
C9 C 0.93312(15) 0.6317(2) 0.32461(15) 0.0508(6) Uani 1 1 d . . . . .
H9 H 0.973709 0.682146 0.345842 0.061 Uiso 1 1 calc R . . . .
C10 C 0.86481(16) 0.7936(2) 0.25132(17) 0.0587(7) Uani 1 1 d . . . . .
C11 C 0.9419(2) 0.8566(3) 0.2732(2) 0.0890(11) Uani 1 1 d . . . . .
H11A H 0.966477 0.854316 0.331432 0.133 Uiso 1 1 calc GR . . . .
H11B H 0.933232 0.934442 0.255463 0.133 Uiso 1 1 calc GR . . . .
H11C H 0.974359 0.820353 0.246377 0.133 Uiso 1 1 calc GR . . . .
C12 C 0.8164(2) 0.8465(3) 0.2998(2) 0.0862(10) Uani 1 1 d . . . . .
H12A H 0.768201 0.806955 0.287284 0.129 Uiso 1 1 calc GR . . . .
H12B H 0.807124 0.925470 0.285243 0.129 Uiso 1 1 calc GR . . . .
H12C H 0.843517 0.840366 0.357420 0.129 Uiso 1 1 calc GR . . . .
C13 C 0.8229(2) 0.8027(3) 0.1608(2) 0.0995(13) Uani 1 1 d . . . . .
H13A H 0.851479 0.763265 0.130988 0.149 Uiso 1 1 calc GR . . . .
H13B H 0.817761 0.881542 0.144936 0.149 Uiso 1 1 calc GR . . . .
H13C H 0.772790 0.769049 0.148681 0.149 Uiso 1 1 calc GR . . . .
C14 C 0.7708(2) 0.5297(4) 0.4332(2) 0.0984(13) Uani 1 1 d . . . . .
H14A H 0.771065 0.451666 0.416377 0.148 Uiso 1 1 calc GR . . . .
H14B H 0.776712 0.532518 0.490594 0.148 Uiso 1 1 calc GR . . . .
H14C H 0.812563 0.569883 0.423135 0.148 Uiso 1 1 calc GR . . . .
C15 C 0.6796(3) 0.7453(4) 0.4152(3) 0.142(2) Uani 1 1 d . . . . .
H15A H 0.724883 0.784081 0.412522 0.214 Uiso 1 1 calc GR . . . .
H15B H 0.680420 0.741416 0.471182 0.214 Uiso 1 1 calc GR . . . .
H15C H 0.634711 0.786221 0.383373 0.214 Uiso 1 1 calc GR . . . .
C16 C 0.5992(3) 0.5202(4) 0.3987(3) 0.1161(16) Uani 1 1 d . . . . .
H16A H 0.550680 0.555425 0.370916 0.174 Uiso 1 1 calc GR . . . .
H16B H 0.608436 0.522786 0.456792 0.174 Uiso 1 1 calc GR . . . .
H16C H 0.598330 0.442214 0.381417 0.174 Uiso 1 1 calc GR . . . .
C17 C 0.5747(3) 0.7953(3) 0.1954(3) 0.1301(18) Uani 1 1 d . . . . .
H17A H 0.560364 0.811005 0.243350 0.195 Uiso 1 1 calc GR . . . .
H17B H 0.533443 0.816666 0.147402 0.195 Uiso 1 1 calc GR . . . .
H17C H 0.619971 0.838290 0.197758 0.195 Uiso 1 1 calc GR . . . .
C18 C 0.50305(19) 0.5618(4) 0.1758(3) 0.1015(12) Uani 1 1 d . . . . .
H18A H 0.510959 0.481973 0.169048 0.152 Uiso 1 1 calc GR . . . .
H18B H 0.464609 0.590359 0.127813 0.152 Uiso 1 1 calc GR . . . .
H18C H 0.486200 0.572681 0.222722 0.152 Uiso 1 1 calc GR . . . .
C19 C 0.62119(19) 0.6158(3) 0.09478(18) 0.0859(10) Uani 1 1 d . . . . .
H19A H 0.664435 0.662682 0.095926 0.129 Uiso 1 1 calc GR . . . .
H19B H 0.578172 0.635191 0.047839 0.129 Uiso 1 1 calc GR . . . .
H19C H 0.634245 0.537000 0.091609 0.129 Uiso 1 1 calc GR . . . .
C20 C 0.6476(2) 0.2831(3) 0.2527(2) 0.0866(10) Uani 1 1 d . . . . .
H20A H 0.695360 0.281790 0.296798 0.130 Uiso 1 1 calc GR . . . .
H20B H 0.614403 0.224191 0.260890 0.130 Uiso 1 1 calc GR . . . .
H20C H 0.623283 0.355938 0.251279 0.130 Uiso 1 1 calc GR . . . .
C21 C 0.57284(19) 0.2690(4) 0.0690(2) 0.0989(12) Uani 1 1 d . . . . .
H21A H 0.552861 0.344961 0.067065 0.148 Uiso 1 1 calc GR . . . .
H21B H 0.536851 0.215799 0.078709 0.148 Uiso 1 1 calc GR . . . .
H21C H 0.580716 0.251469 0.017785 0.148 Uiso 1 1 calc GR . . . .
C22 C 0.7000(2) 0.1083(3) 0.1535(3) 0.1073(13) Uani 1 1 d . . . . .
H22A H 0.705991 0.091219 0.101322 0.161 Uiso 1 1 calc GR . . . .
H22B H 0.662894 0.057380 0.163340 0.161 Uiso 1 1 calc GR . . . .
H22C H 0.748545 0.098957 0.195853 0.161 Uiso 1 1 calc GR . . . .
C23 C 0.8394(2) 0.4917(3) 0.0935(2) 0.0860(11) Uani 1 1 d . . . . .
H23A H 0.805291 0.555616 0.087321 0.129 Uiso 1 1 calc GR . . . .
H23B H 0.865801 0.496519 0.053583 0.129 Uiso 1 1 calc GR . . . .
H23C H 0.876239 0.492439 0.147533 0.129 Uiso 1 1 calc GR . . . .
C24 C 0.7201(2) 0.3547(4) -0.0312(2) 0.1110(15) Uani 1 1 d . . . . .
H24A H 0.692568 0.283822 -0.043113 0.166 Uiso 1 1 calc GR . . . .
H24B H 0.751589 0.362809 -0.066112 0.166 Uiso 1 1 calc GR . . . .
H24C H 0.684212 0.416725 -0.040791 0.166 Uiso 1 1 calc GR . . . .
C25 C 0.8529(2) 0.2367(3) 0.0941(3) 0.1008(13) Uani 1 1 d . . . . .
H25A H 0.883926 0.234144 0.150728 0.151 Uiso 1 1 calc GR . . . .
H25B H 0.885295 0.248728 0.060675 0.151 Uiso 1 1 calc GR . . . .
H25C H 0.825764 0.165909 0.079225 0.151 Uiso 1 1 calc GR . . . .
N1 N 0.88472(11) 0.43622(16) 0.32222(12) 0.0468(5) Uani 1 1 d . . . . .
N2 N 0.87133(12) 0.66947(16) 0.27259(12) 0.0473(5) Uani 1 1 d . . . . .
N3 N 0.66988(12) 0.59246(18) 0.27179(12) 0.0513(5) Uani 1 1 d . . . . .
N4 N 0.73245(11) 0.35729(17) 0.14639(12) 0.0489(5) Uani 1 1 d . . . . .
Nd1 Nd 0.76612(2) 0.51071(2) 0.23239(2) 0.04184(5) Uani 1 1 d . . . . .
Si1 Si 0.67742(5) 0.59801(8) 0.37355(5) 0.0678(2) Uani 1 1 d . . . . .
Si2 Si 0.59504(5) 0.64022(7) 0.19120(6) 0.0670(2) Uani 1 1 d . . . . .
Si3 Si 0.66638(5) 0.25856(6) 0.15362(5) 0.06015(19) Uani 1 1 d . . . . .
Si4 Si 0.78242(4) 0.35590(7) 0.07809(5) 0.05937(19) 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(3) . ?
C1 C9 1.434(3) . ?
C1 N1 1.385(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(3) . ?
C3 C4 1.407(3) . ?
C3 C8 1.414(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(3) . ?
C8 N1 1.379(3) . ?
C9 H9 0.9300 . ?
C9 N2 1.279(3) . ?
C10 C11 1.532(4) . ?
C10 C12 1.530(4) . ?
C10 C13 1.507(4) . ?
C10 N2 1.497(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.873(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.866(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si1 1.863(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.863(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.864(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si2 1.890(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.866(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.868(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si3 1.867(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.876(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.865(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si4 1.863(3) . ?
N1 Nd1 2.3967(19) . ?
N2 Nd1 2.611(2) . ?
N3 Nd1 2.292(2) . ?
N3 Si1 1.714(2) . ?
N3 Si2 1.706(2) . ?
N4 Nd1 2.2865(19) . ?
N4 Si3 1.708(2) . ?
N4 Si4 1.705(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 126.9(2) . . ?
C2 C1 N1 112.1(2) . . ?
N1 C1 C9 121.0(2) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.9(2) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C4 134.8(2) . . ?
C2 C3 C8 105.9(2) . . ?
C4 C3 C8 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C3 120.3(2) . . ?
N1 C8 C3 110.8(2) . . ?
N1 C8 C7 128.9(2) . . ?
C1 C9 H9 118.3 . . ?
N2 C9 C1 123.4(2) . . ?
N2 C9 H9 118.3 . . ?
C12 C10 C11 108.7(3) . . ?
C13 C10 C11 110.3(3) . . ?
C13 C10 C12 110.0(3) . . ?
N2 C10 C11 114.4(2) . . ?
N2 C10 C12 106.0(2) . . ?
N2 C10 C13 107.2(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
C1 N1 Nd1 115.38(15) . . ?
C8 N1 C1 104.37(19) . . ?
C8 N1 Nd1 139.92(16) . . ?
C9 N2 C10 119.5(2) . . ?
C9 N2 Nd1 110.70(15) . . ?
C10 N2 Nd1 129.34(15) . . ?
Si1 N3 Nd1 119.92(11) . . ?
Si2 N3 Nd1 113.11(10) . . ?
Si2 N3 Si1 126.96(13) . . ?
Si3 N4 Nd1 122.53(11) . . ?
Si4 N4 Nd1 111.12(10) . . ?
Si4 N4 Si3 126.34(12) . . ?
N1 Nd1 N2 69.30(6) . . ?
N3 Nd1 N1 125.97(7) . . ?
N3 Nd1 N2 101.34(7) . . ?
N4 Nd1 N1 97.69(7) . . ?
N4 Nd1 N2 139.22(7) . . ?
N4 Nd1 N3 116.49(7) . . ?
C15 Si1 C14 106.3(2) . . ?
C16 Si1 C14 107.4(2) . . ?
C16 Si1 C15 106.8(2) . . ?
N3 Si1 C14 107.85(14) . . ?
N3 Si1 C15 114.38(17) . . ?
N3 Si1 C16 113.65(17) . . ?
C17 Si2 C18 107.7(2) . . ?
C17 Si2 C19 107.0(2) . . ?
C18 Si2 C19 105.72(18) . . ?
N3 Si2 C17 114.06(17) . . ?
N3 Si2 C18 114.26(15) . . ?
N3 Si2 C19 107.54(12) . . ?
C20 Si3 C21 108.17(18) . . ?
C20 Si3 C22 107.66(18) . . ?
C22 Si3 C21 106.42(19) . . ?
N4 Si3 C20 107.65(13) . . ?
N4 Si3 C21 113.29(14) . . ?
N4 Si3 C22 113.41(15) . . ?
C24 Si4 C23 106.5(2) . . ?
C25 Si4 C23 106.68(18) . . ?
C25 Si4 C24 108.47(19) . . ?
N4 Si4 C23 106.93(13) . . ?
N4 Si4 C24 113.90(14) . . ?
N4 Si4 C25 113.85(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.0(3) . . . . ?
C1 C2 C3 C8 0.5(3) . . . . ?
C1 C9 N2 C10 176.6(2) . . . . ?
C1 C9 N2 Nd1 3.7(3) . . . . ?
C2 C1 C9 N2 -178.9(3) . . . . ?
C2 C1 N1 C8 0.0(3) . . . . ?
C2 C1 N1 Nd1 174.73(18) . . . . ?
C2 C3 C4 C5 -179.8(3) . . . . ?
C2 C3 C8 C7 179.0(3) . . . . ?
C2 C3 C8 N1 -0.6(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C3 C8 N1 C1 0.3(3) . . . . ?
C3 C8 N1 Nd1 -172.24(18) . . . . ?
C4 C3 C8 C7 -1.4(4) . . . . ?
C4 C3 C8 N1 179.1(2) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 C3 1.1(4) . . . . ?
C6 C7 C8 N1 -179.5(3) . . . . ?
C7 C8 N1 C1 -179.1(3) . . . . ?
C7 C8 N1 Nd1 8.3(4) . . . . ?
C8 C3 C4 C5 0.7(4) . . . . ?
C9 C1 C2 C3 178.8(3) . . . . ?
C9 C1 N1 C8 -179.2(2) . . . . ?
C9 C1 N1 Nd1 -4.5(3) . . . . ?
C11 C10 N2 C9 18.7(4) . . . . ?
C11 C10 N2 Nd1 -169.8(2) . . . . ?
C12 C10 N2 C9 -101.1(3) . . . . ?
C12 C10 N2 Nd1 70.4(3) . . . . ?
C13 C10 N2 C9 141.4(3) . . . . ?
C13 C10 N2 Nd1 -47.1(3) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
N1 C1 C9 N2 0.3(4) . . . . ?
Nd1 N3 Si1 C14 0.0(2) . . . . ?
Nd1 N3 Si1 C15 118.0(2) . . . . ?
Nd1 N3 Si1 C16 -119.04(19) . . . . ?
Nd1 N3 Si2 C17 -121.8(2) . . . . ?
Nd1 N3 Si2 C18 113.70(18) . . . . ?
Nd1 N3 Si2 C19 -3.30(18) . . . . ?
Nd1 N4 Si3 C20 -12.06(18) . . . . ?
Nd1 N4 Si3 C21 107.49(18) . . . . ?
Nd1 N4 Si3 C22 -131.06(17) . . . . ?
Nd1 N4 Si4 C23 -5.76(18) . . . . ?
Nd1 N4 Si4 C24 -123.12(18) . . . . ?
Nd1 N4 Si4 C25 111.80(16) . . . . ?
Si1 N3 Si2 C17 59.5(3) . . . . ?
Si1 N3 Si2 C18 -65.0(2) . . . . ?
Si1 N3 Si2 C19 177.99(18) . . . . ?
Si2 N3 Si1 C14 178.6(2) . . . . ?
Si2 N3 Si1 C15 -63.4(3) . . . . ?
Si2 N3 Si1 C16 59.6(2) . . . . ?
Si3 N4 Si4 C23 175.15(18) . . . . ?
Si3 N4 Si4 C24 57.8(2) . . . . ?
Si3 N4 Si4 C25 -67.3(2) . . . . ?
Si4 N4 Si3 C20 166.93(17) . . . . ?
Si4 N4 Si3 C21 -73.5(2) . . . . ?
Si4 N4 Si3 C22 47.9(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_test_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1896423'
loop_
_audit_author_name
_audit_author_address
'Zhijun Feng'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-02-10 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C62 H78 N8 Si2 Yb2'
_chemical_formula_sum            'C62 H78 N8 Si2 Yb2'
_chemical_formula_weight         1337.58
_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                   12.6269(9)
_cell_length_b                   12.9123(10)
_cell_length_c                   22.4030(17)
_cell_angle_alpha                77.3030(10)
_cell_angle_beta                 80.6500(10)
_cell_angle_gamma                61.7530(10)
_cell_volume                     3131.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.399
_cell_measurement_theta_min      2.301
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.541
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1200 before and 0.0429 after correction. The Ratio of minimum to maximum transmission is 0.4911. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31940
_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         25.408
_diffrn_reflns_theta_min         1.815
_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                9534
_reflns_number_total             11514
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.077
_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     704
_refine_ls_number_reflns         11514
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+3.4755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0654
_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. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
3. Rigid body (RIGU) restrains
 C11, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11A, C12A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C11A(H11D,H11E,H11F), C13A(H13D,H13E,H13F), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1662(4) 0.3401(4) 0.5624(2) 0.0586(12) Uani 1 1 d . . . . .
C2 C 0.1509(6) 0.4240(5) 0.5105(2) 0.0870(18) Uani 1 1 d . . . . .
H2 H 0.135728 0.420129 0.472053 0.104 Uiso 1 1 calc R . . . .
C3 C 0.1627(5) 0.5169(5) 0.5268(2) 0.0704(14) Uani 1 1 d . . . . .
C4 C 0.1553(6) 0.6265(6) 0.4957(3) 0.100(2) Uani 1 1 d . . . . .
H4 H 0.138500 0.651019 0.454628 0.121 Uiso 1 1 calc R . . . .
C5 C 0.1727(7) 0.6958(6) 0.5258(3) 0.107(2) Uani 1 1 d . . . . .
H5 H 0.168359 0.768349 0.505023 0.129 Uiso 1 1 calc R . . . .
C6 C 0.1972(6) 0.6608(6) 0.5880(3) 0.097(2) Uani 1 1 d . . . . .
H6 H 0.208824 0.710642 0.607713 0.117 Uiso 1 1 calc R . . . .
C7 C 0.2044(5) 0.5546(5) 0.6202(2) 0.0748(15) Uani 1 1 d . . . . .
H7 H 0.221311 0.531344 0.661331 0.090 Uiso 1 1 calc R . . . .
C8 C 0.1854(4) 0.4823(4) 0.5894(2) 0.0559(11) Uani 1 1 d . . . . .
C9 C 0.1613(5) 0.2310(5) 0.5680(2) 0.0678(14) Uani 1 1 d . . . . .
H9 H 0.145782 0.212568 0.533562 0.081 Uiso 1 1 calc R . . . .
C10 C 0.1750(5) 0.0404(5) 0.6185(2) 0.0660(13) Uani 1 1 d . . . . .
C11 C 0.2910(12) -0.0562(8) 0.6439(8) 0.107(4) Uani 0.80(2) 1 d . U P A 1
H11A H 0.295434 -0.045892 0.684381 0.160 Uiso 0.80(2) 1 calc GR . P A 1
H11B H 0.357708 -0.051916 0.617859 0.160 Uiso 0.80(2) 1 calc GR . P A 1
H11C H 0.294120 -0.132505 0.645553 0.160 Uiso 0.80(2) 1 calc GR . P A 1
C12 C 0.0676(10) 0.0385(10) 0.6584(7) 0.100(4) Uani 0.80(2) 1 d . U P A 1
H12A H 0.058488 -0.029058 0.653890 0.151 Uiso 0.80(2) 1 calc GR . P A 1
H12B H -0.003629 0.110363 0.646381 0.151 Uiso 0.80(2) 1 calc GR . P A 1
H12C H 0.079438 0.032901 0.700498 0.151 Uiso 0.80(2) 1 calc GR . P A 1
C13 C 0.1654(16) 0.0231(11) 0.5532(5) 0.111(4) Uani 0.80(2) 1 d . U P A 1
H13A H 0.234833 0.020543 0.527392 0.167 Uiso 0.80(2) 1 calc GR . P A 1
H13B H 0.093937 0.088266 0.536122 0.167 Uiso 0.80(2) 1 calc GR . P A 1
H13C H 0.161512 -0.050347 0.556028 0.167 Uiso 0.80(2) 1 calc GR . P A 1
C14 C 0.1028(4) 0.0978(4) 0.80283(18) 0.0457(10) Uani 1 1 d . . . . .
C15 C 0.1127(4) 0.0024(4) 0.8481(2) 0.0550(11) Uani 1 1 d . . . . .
H15 H 0.049847 -0.007979 0.871955 0.066 Uiso 1 1 calc R . . . .
C16 C 0.2359(4) -0.0755(4) 0.85102(19) 0.0523(11) Uani 1 1 d . . . . .
C17 C 0.3031(5) -0.1837(4) 0.8883(2) 0.0651(13) Uani 1 1 d . . . . .
H17 H 0.264843 -0.219127 0.918436 0.078 Uiso 1 1 calc R . . . .
C18 C 0.4261(6) -0.2363(4) 0.8797(2) 0.0685(14) Uani 1 1 d . . . . .
H18 H 0.471750 -0.307947 0.904199 0.082 Uiso 1 1 calc R . . . .
C19 C 0.4835(5) -0.1840(4) 0.8347(2) 0.0636(13) Uani 1 1 d . . . . .
H19 H 0.567225 -0.221901 0.829761 0.076 Uiso 1 1 calc R . . . .
C20 C 0.4211(4) -0.0785(4) 0.7973(2) 0.0552(11) Uani 1 1 d . . . . .
H20 H 0.461148 -0.045111 0.767203 0.066 Uiso 1 1 calc R . . . .
C21 C 0.2956(4) -0.0225(4) 0.80585(19) 0.0459(10) Uani 1 1 d . . . . .
C22 C -0.0044(4) 0.2010(4) 0.7827(2) 0.0522(11) Uani 1 1 d . . . . .
H22 H -0.077901 0.208576 0.802396 0.063 Uiso 1 1 calc R . . . .
C23 C -0.1235(4) 0.3861(4) 0.7205(2) 0.0562(12) Uani 1 1 d . . . . .
C24 C -0.1893(5) 0.4490(5) 0.7749(3) 0.096(2) Uani 1 1 d . . . . .
H24A H -0.138448 0.471929 0.790530 0.143 Uiso 1 1 calc GR . . . .
H24B H -0.209343 0.396161 0.806403 0.143 Uiso 1 1 calc GR . . . .
H24C H -0.261790 0.518709 0.762138 0.143 Uiso 1 1 calc GR . . . .
C25 C -0.1963(5) 0.3397(5) 0.6981(3) 0.095(2) Uani 1 1 d . . . . .
H25A H -0.267222 0.405472 0.680793 0.143 Uiso 1 1 calc GR . . . .
H25B H -0.219457 0.292494 0.731839 0.143 Uiso 1 1 calc GR . . . .
H25C H -0.148848 0.291427 0.667408 0.143 Uiso 1 1 calc GR . . . .
C26 C -0.0998(5) 0.4712(5) 0.6697(3) 0.0842(17) Uani 1 1 d . . . . .
H26A H -0.050368 0.498220 0.683440 0.126 Uiso 1 1 calc GR . . . .
H26B H -0.174847 0.538250 0.657921 0.126 Uiso 1 1 calc GR . . . .
H26C H -0.058903 0.431679 0.635095 0.126 Uiso 1 1 calc GR . . . .
C27 C 0.4074(4) 0.1920(3) 0.72132(18) 0.0417(9) Uani 1 1 d . . . . .
C28 C 0.4626(4) 0.1433(4) 0.67754(19) 0.0477(10) Uani 1 1 d . . . . .
C29 C 0.6150(6) -0.0854(5) 0.6264(3) 0.113(2) Uani 1 1 d . . . . .
H29A H 0.546961 -0.099540 0.626253 0.170 Uiso 1 1 calc GR . . . .
H29B H 0.648979 -0.119452 0.665584 0.170 Uiso 1 1 calc GR . . . .
H29C H 0.674580 -0.121541 0.594891 0.170 Uiso 1 1 calc GR . . . .
C30 C 0.7022(5) 0.0972(6) 0.6087(3) 0.103(2) Uani 1 1 d . . . . .
H30A H 0.759428 0.057463 0.577379 0.154 Uiso 1 1 calc GR . . . .
H30B H 0.737339 0.064251 0.647634 0.154 Uiso 1 1 calc GR . . . .
H30C H 0.680332 0.180729 0.599498 0.154 Uiso 1 1 calc GR . . . .
C31 C 0.4865(6) 0.1516(7) 0.5413(3) 0.131(3) Uani 1 1 d . U . . .
H31A H 0.542858 0.130734 0.506395 0.196 Uiso 1 1 calc GR . . . .
H31B H 0.449340 0.236344 0.539964 0.196 Uiso 1 1 calc GR . . . .
H31C H 0.425813 0.127214 0.540764 0.196 Uiso 1 1 calc GR . . . .
C32 C 0.4218(4) 0.5075(3) 0.79114(19) 0.0465(10) Uani 1 1 d . . . . .
C33 C 0.4519(4) 0.5942(4) 0.7564(2) 0.0623(13) Uani 1 1 d . . . . .
H33 H 0.451609 0.657364 0.770035 0.075 Uiso 1 1 calc R . . . .
C34 C 0.4827(4) 0.5677(4) 0.6968(2) 0.0518(11) Uani 1 1 d . . . . .
C35 C 0.5234(5) 0.6190(4) 0.6414(3) 0.0704(15) Uani 1 1 d . . . . .
H35 H 0.531962 0.687293 0.639673 0.084 Uiso 1 1 calc R . . . .
C36 C 0.5498(5) 0.5677(5) 0.5911(2) 0.0785(16) Uani 1 1 d . . . . .
H36 H 0.576498 0.601433 0.554577 0.094 Uiso 1 1 calc R . . . .
C37 C 0.5379(5) 0.4648(5) 0.5927(2) 0.0756(15) Uani 1 1 d . . . . .
H37 H 0.556924 0.430882 0.557384 0.091 Uiso 1 1 calc R . . . .
C38 C 0.4981(4) 0.4132(4) 0.6462(2) 0.0604(12) Uani 1 1 d . . . . .
H38 H 0.489989 0.344882 0.647006 0.072 Uiso 1 1 calc R . . . .
C39 C 0.4702(4) 0.4639(3) 0.69857(19) 0.0439(10) Uani 1 1 d . . . . .
C40 C 0.3844(4) 0.4986(4) 0.8545(2) 0.0506(11) Uani 1 1 d . . . . .
H40 H 0.383039 0.553027 0.876233 0.061 Uiso 1 1 calc R . . . .
C41 C 0.3134(4) 0.4181(4) 0.95101(18) 0.0524(11) Uani 1 1 d . . . . .
C42 C 0.3775(6) 0.2910(4) 0.9838(2) 0.0770(16) Uani 1 1 d . . . . .
H42A H 0.353114 0.241667 0.969115 0.116 Uiso 1 1 calc GR . . . .
H42B H 0.357053 0.288709 1.027134 0.116 Uiso 1 1 calc GR . . . .
H42C H 0.463022 0.262216 0.976068 0.116 Uiso 1 1 calc GR . . . .
C43 C 0.3426(6) 0.4975(5) 0.9801(2) 0.0847(18) Uani 1 1 d . . . . .
H43A H 0.426081 0.478652 0.970785 0.127 Uiso 1 1 calc GR . . . .
H43B H 0.326634 0.484116 1.023729 0.127 Uiso 1 1 calc GR . . . .
H43C H 0.293431 0.579647 0.963950 0.127 Uiso 1 1 calc GR . . . .
C44 C 0.1788(5) 0.4584(6) 0.9571(2) 0.0861(18) Uani 1 1 d . . . . .
H44A H 0.137634 0.540516 0.938546 0.129 Uiso 1 1 calc GR . . . .
H44B H 0.152215 0.449884 0.999777 0.129 Uiso 1 1 calc GR . . . .
H44C H 0.161240 0.410487 0.936995 0.129 Uiso 1 1 calc GR . . . .
C45 C 0.3683(4) 0.0882(3) 0.91012(17) 0.0398(9) Uani 1 1 d . . . . .
C46 C 0.3226(4) 0.0254(4) 0.95502(18) 0.0491(10) Uani 1 1 d . . . . .
H46 H 0.366239 -0.048099 0.978723 0.059 Uiso 1 1 calc R . . . .
C47 C 0.1965(4) 0.0948(4) 0.95786(18) 0.0480(10) Uani 1 1 d . . . . .
C48 C 0.0989(5) 0.0815(5) 0.9927(2) 0.0656(13) Uani 1 1 d . . . . .
H48 H 0.112452 0.014387 1.022342 0.079 Uiso 1 1 calc R . . . .
C49 C -0.0142(5) 0.1671(5) 0.9826(2) 0.0737(15) Uani 1 1 d . . . . .
H49 H -0.078447 0.158709 1.006076 0.088 Uiso 1 1 calc R . . . .
C50 C -0.0377(4) 0.2681(5) 0.9379(2) 0.0642(13) Uani 1 1 d . . . . .
H50 H -0.116973 0.325171 0.932053 0.077 Uiso 1 1 calc R . . . .
C51 C 0.0544(4) 0.2849(4) 0.9024(2) 0.0513(11) Uani 1 1 d . . . . .
H51 H 0.038477 0.352406 0.872733 0.062 Uiso 1 1 calc R . . . .
C52 C 0.1729(4) 0.1973(3) 0.91222(17) 0.0410(9) Uani 1 1 d . . . . .
C53 C 0.4923(4) 0.0576(3) 0.89314(17) 0.0426(9) Uani 1 1 d . . . . .
H53 H 0.550819 -0.015305 0.911006 0.051 Uiso 1 1 calc R . . . .
C54 C 0.6569(4) 0.0951(4) 0.8416(2) 0.0496(10) Uani 1 1 d . . . . .
C55 C 0.6819(4) 0.1137(5) 0.7730(2) 0.0769(16) Uani 1 1 d . . . . .
H55A H 0.665843 0.061127 0.755795 0.115 Uiso 1 1 calc GR . . . .
H55B H 0.764790 0.096958 0.763520 0.115 Uiso 1 1 calc GR . . . .
H55C H 0.630949 0.194791 0.756116 0.115 Uiso 1 1 calc GR . . . .
C56 C 0.7406(4) -0.0317(4) 0.8686(3) 0.0744(15) Uani 1 1 d . . . . .
H56A H 0.727634 -0.042291 0.912483 0.112 Uiso 1 1 calc GR . . . .
H56B H 0.822721 -0.046898 0.857264 0.112 Uiso 1 1 calc GR . . . .
H56C H 0.724491 -0.086208 0.853184 0.112 Uiso 1 1 calc GR . . . .
C57 C 0.6775(5) 0.1821(5) 0.8693(3) 0.0744(15) Uani 1 1 d . . . . .
H57A H 0.626160 0.262425 0.851373 0.112 Uiso 1 1 calc GR . . . .
H57B H 0.760141 0.166863 0.861083 0.112 Uiso 1 1 calc GR . . . .
H57C H 0.658886 0.171625 0.912828 0.112 Uiso 1 1 calc GR . . . .
C58 C 0.1573(4) 0.4011(3) 0.76265(18) 0.0431(9) Uani 1 1 d . . . . .
C59 C 0.1058(4) 0.4987(4) 0.7772(2) 0.0503(10) Uani 1 1 d . . . . .
C60 C -0.0822(7) 0.7382(5) 0.7258(3) 0.129(3) Uani 1 1 d . . . . .
H60A H -0.120684 0.821804 0.727931 0.193 Uiso 1 1 calc GR . . . .
H60B H -0.142383 0.712988 0.725364 0.193 Uiso 1 1 calc GR . . . .
H60C H -0.030060 0.723907 0.689036 0.193 Uiso 1 1 calc GR . . . .
C61 C -0.0946(6) 0.6441(5) 0.8623(3) 0.106(2) Uani 1 1 d . . . . .
H61A H -0.050919 0.574131 0.890968 0.159 Uiso 1 1 calc GR . . . .
H61B H -0.161776 0.639648 0.850352 0.159 Uiso 1 1 calc GR . . . .
H61C H -0.123229 0.713535 0.881067 0.159 Uiso 1 1 calc GR . . . .
C62 C 0.0983(6) 0.7241(5) 0.8040(4) 0.113(2) Uani 1 1 d . . . . .
H62A H 0.160703 0.712336 0.771584 0.170 Uiso 1 1 calc GR . . . .
H62B H 0.133968 0.688774 0.842751 0.170 Uiso 1 1 calc GR . . . .
H62C H 0.047799 0.807955 0.803463 0.170 Uiso 1 1 calc GR . . . .
N1 N 0.1874(3) 0.3728(3) 0.61154(16) 0.0537(9) Uani 1 1 d . . . . .
N2 N 0.1773(3) 0.1563(3) 0.61822(16) 0.0563(9) Uani 1 1 d . . . . .
N3 N 0.2140(3) 0.0854(3) 0.77542(15) 0.0447(8) Uani 1 1 d . . . . .
N4 N -0.0045(3) 0.2842(3) 0.73872(15) 0.0468(8) Uani 1 1 d . . . . .
N5 N 0.4319(3) 0.4264(3) 0.75678(14) 0.0407(7) Uani 1 1 d . . . . .
N6 N 0.3523(3) 0.4187(3) 0.88359(14) 0.0430(8) Uani 1 1 d . . . . .
N7 N 0.2786(3) 0.1944(3) 0.88257(14) 0.0383(7) Uani 1 1 d . . . . .
N8 N 0.5258(3) 0.1271(3) 0.85421(14) 0.0390(7) Uani 1 1 d . . . . .
Si1 Si 0.56629(13) 0.07618(13) 0.61200(6) 0.0646(4) Uani 1 1 d . . . . .
Si2 Si 0.00703(14) 0.65373(12) 0.79314(8) 0.0730(4) Uani 1 1 d . . . . .
Yb1 Yb 0.19836(2) 0.24515(2) 0.70159(2) 0.03906(6) Uani 1 1 d . . . . .
Yb2 Yb 0.35399(2) 0.30036(2) 0.80889(2) 0.03307(5) Uani 1 1 d . . . . .
C11A C 0.231(5) -0.057(4) 0.6751(19) 0.088(13) Uani 0.20(2) 1 d . U P A 2
H11D H 0.228015 -0.128120 0.671811 0.132 Uiso 0.20(2) 1 calc GR . P A 2
H11E H 0.185373 -0.028180 0.711923 0.132 Uiso 0.20(2) 1 calc GR . P A 2
H11F H 0.312777 -0.072891 0.676531 0.132 Uiso 0.20(2) 1 calc GR . P A 2
C13A C 0.239(6) -0.021(5) 0.564(2) 0.111(4) Uani 0.20(2) 1 d . U P A 2
H13D H 0.323335 -0.042957 0.562952 0.167 Uiso 0.20(2) 1 calc GR . P A 2
H13E H 0.206123 0.032350 0.527215 0.167 Uiso 0.20(2) 1 calc GR . P A 2
H13F H 0.228555 -0.090894 0.567699 0.167 Uiso 0.20(2) 1 calc GR . P A 2
C12A C 0.048(5) 0.065(4) 0.622(3) 0.100(4) Uani 0.20(2) 1 d . U P A 2
H12D H 0.041420 -0.007090 0.637371 0.151 Uiso 0.20(2) 1 calc GR . P A 2
H12E H 0.017282 0.098162 0.582243 0.151 Uiso 0.20(2) 1 calc GR . P A 2
H12F H 0.001590 0.121693 0.649622 0.151 Uiso 0.20(2) 1 calc GR . 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 1.371(6) . ?
C1 C9 1.416(7) . ?
C1 N1 1.368(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(8) . ?
C3 C4 1.399(8) . ?
C3 C8 1.408(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.342(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(7) . ?
C8 N1 1.381(6) . ?
C9 H9 0.9300 . ?
C9 N2 1.285(6) . ?
C10 C11 1.502(11) . ?
C10 C12 1.506(11) . ?
C10 C13 1.558(11) . ?
C10 N2 1.509(6) . ?
C10 C11A 1.56(4) . ?
C10 C13A 1.50(5) . ?
C10 C12A 1.47(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.381(6) . ?
C14 C22 1.428(6) . ?
C14 N3 1.387(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(6) . ?
C16 C17 1.403(6) . ?
C16 C21 1.413(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(6) . ?
C21 N3 1.385(5) . ?
C22 H22 0.9300 . ?
C22 N4 1.288(5) . ?
C23 C24 1.517(7) . ?
C23 C25 1.504(7) . ?
C23 C26 1.498(6) . ?
C23 N4 1.499(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.216(5) . ?
C27 Yb1 2.483(4) . ?
C27 Yb2 2.479(4) . ?
C28 Si1 1.866(4) . ?
C28 Yb1 2.954(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 Si1 1.841(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 Si1 1.847(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si1 1.839(6) . ?
C32 C33 1.389(6) . ?
C32 C40 1.420(6) . ?
C32 N5 1.378(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(6) . ?
C34 C35 1.413(6) . ?
C34 C39 1.413(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.348(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(6) . ?
C39 N5 1.381(5) . ?
C40 H40 0.9300 . ?
C40 N6 1.292(5) . ?
C41 C42 1.515(6) . ?
C41 C43 1.530(6) . ?
C41 C44 1.515(7) . ?
C41 N6 1.510(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.378(5) . ?
C45 C53 1.429(5) . ?
C45 N7 1.389(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.408(6) . ?
C47 C48 1.409(6) . ?
C47 C52 1.420(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.347(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.396(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.400(6) . ?
C52 N7 1.378(5) . ?
C53 H53 0.9300 . ?
C53 N8 1.281(5) . ?
C54 C55 1.506(6) . ?
C54 C56 1.516(6) . ?
C54 C57 1.533(6) . ?
C54 N8 1.498(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.205(5) . ?
C58 Yb1 2.488(4) . ?
C58 Yb2 2.473(4) . ?
C59 Si2 1.870(5) . ?
C59 Yb2 3.035(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 Si2 1.844(7) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 Si2 1.866(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 Si2 1.843(6) . ?
N1 Yb1 2.285(3) . ?
N2 Yb1 2.504(4) . ?
N3 Yb1 2.292(3) . ?
N4 Yb1 2.404(3) . ?
N5 Yb2 2.300(3) . ?
N6 Yb2 2.493(3) . ?
N7 Yb2 2.287(3) . ?
N8 Yb2 2.422(3) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 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 126.9(5) . . ?
N1 C1 C2 112.1(5) . . ?
N1 C1 C9 121.0(4) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
C2 C3 C8 105.6(4) . . ?
C4 C3 C2 134.8(5) . . ?
C4 C3 C8 119.6(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.9(5) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 C3 120.6(5) . . ?
N1 C8 C3 110.6(4) . . ?
N1 C8 C7 128.8(4) . . ?
C1 C9 H9 118.3 . . ?
N2 C9 C1 123.4(4) . . ?
N2 C9 H9 118.3 . . ?
C11 C10 C12 111.4(7) . . ?
C11 C10 C13 110.0(6) . . ?
C11 C10 N2 105.8(5) . . ?
C12 C10 C13 108.0(6) . . ?
C12 C10 N2 109.1(5) . . ?
N2 C10 C13 112.7(6) . . ?
N2 C10 C11A 113.9(14) . . ?
C13A C10 N2 116(2) . . ?
C13A C10 C11A 104(2) . . ?
C12A C10 N2 107.5(17) . . ?
C12A C10 C11A 106(2) . . ?
C12A C10 C13A 109(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C22 128.0(4) . . ?
C15 C14 N3 112.3(4) . . ?
N3 C14 C22 119.7(4) . . ?
C14 C15 H15 126.7 . . ?
C14 C15 C16 106.5(4) . . ?
C16 C15 H15 126.7 . . ?
C15 C16 C17 134.0(4) . . ?
C15 C16 C21 106.1(4) . . ?
C17 C16 C21 119.9(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.2(5) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.0(4) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 C16 120.3(4) . . ?
N3 C21 C16 111.0(4) . . ?
N3 C21 C20 128.6(4) . . ?
C14 C22 H22 118.3 . . ?
N4 C22 C14 123.3(4) . . ?
N4 C22 H22 118.3 . . ?
C25 C23 C24 110.9(5) . . ?
C26 C23 C24 109.5(5) . . ?
C26 C23 C25 109.5(4) . . ?
C26 C23 N4 108.1(4) . . ?
N4 C23 C24 109.6(4) . . ?
N4 C23 C25 109.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Yb1 100.3(3) . . ?
C28 C27 Yb2 161.4(3) . . ?
Yb2 C27 Yb1 96.77(14) . . ?
C27 C28 Si1 170.5(4) . . ?
C27 C28 Yb1 55.8(3) . . ?
Si1 C28 Yb1 132.6(2) . . ?
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 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 . . ?
C33 C32 C40 126.3(4) . . ?
N5 C32 C33 112.0(4) . . ?
N5 C32 C40 121.7(3) . . ?
C32 C33 H33 126.8 . . ?
C32 C33 C34 106.4(4) . . ?
C34 C33 H33 126.8 . . ?
C33 C34 C35 134.2(4) . . ?
C33 C34 C39 106.1(4) . . ?
C35 C34 C39 119.6(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.3(4) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C34 119.8(4) . . ?
N5 C39 C34 110.9(4) . . ?
N5 C39 C38 129.3(4) . . ?
C32 C40 H40 118.4 . . ?
N6 C40 C32 123.2(4) . . ?
N6 C40 H40 118.4 . . ?
C42 C41 C43 108.6(4) . . ?
C42 C41 C44 109.3(4) . . ?
C44 C41 C43 110.3(4) . . ?
N6 C41 C42 107.8(3) . . ?
N6 C41 C43 113.8(4) . . ?
N6 C41 C44 107.0(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C53 127.1(4) . . ?
C46 C45 N7 112.5(4) . . ?
N7 C45 C53 120.2(3) . . ?
C45 C46 H46 126.9 . . ?
C45 C46 C47 106.3(4) . . ?
C47 C46 H46 126.9 . . ?
C46 C47 C48 134.9(4) . . ?
C46 C47 C52 106.0(3) . . ?
C48 C47 C52 119.1(4) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.3(5) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.7(4) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(5) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 121.0 . . ?
C50 C51 C52 118.0(4) . . ?
C52 C51 H51 121.0 . . ?
C51 C52 C47 120.6(4) . . ?
N7 C52 C47 110.9(4) . . ?
N7 C52 C51 128.5(4) . . ?
C45 C53 H53 118.8 . . ?
N8 C53 C45 122.4(4) . . ?
N8 C53 H53 118.8 . . ?
C55 C54 C56 109.5(4) . . ?
C55 C54 C57 109.9(4) . . ?
C56 C54 C57 109.4(4) . . ?
N8 C54 C55 107.6(4) . . ?
N8 C54 C56 114.1(4) . . ?
N8 C54 C57 106.4(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 Yb1 156.1(4) . . ?
C59 C58 Yb2 106.0(3) . . ?
Yb2 C58 Yb1 96.79(14) . . ?
C58 C59 Si2 171.5(4) . . ?
C58 C59 Yb2 51.6(3) . . ?
Si2 C59 Yb2 137.0(2) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si2 C61 H61A 109.5 . . ?
Si2 C61 H61B 109.5 . . ?
Si2 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si2 C62 H62A 109.5 . . ?
Si2 C62 H62B 109.5 . . ?
Si2 C62 H62C 109.5 . . ?
C1 N1 C8 104.9(4) . . ?
C1 N1 Yb1 114.2(3) . . ?
C8 N1 Yb1 140.6(3) . . ?
C9 N2 C10 118.9(4) . . ?
C9 N2 Yb1 108.7(3) . . ?
C10 N2 Yb1 132.3(3) . . ?
C14 N3 Yb1 112.5(3) . . ?
C21 N3 C14 104.0(3) . . ?
C21 N3 Yb1 143.5(3) . . ?
C22 N4 C23 118.2(4) . . ?
C22 N4 Yb1 110.4(3) . . ?
C23 N4 Yb1 131.4(3) . . ?
C32 N5 C39 104.6(3) . . ?
C32 N5 Yb2 112.7(2) . . ?
C39 N5 Yb2 141.7(3) . . ?
C40 N6 C41 118.7(3) . . ?
C40 N6 Yb2 108.8(3) . . ?
C41 N6 Yb2 132.4(2) . . ?
C45 N7 Yb2 112.7(2) . . ?
C52 N7 C45 104.3(3) . . ?
C52 N7 Yb2 143.0(3) . . ?
C53 N8 C54 120.2(3) . . ?
C53 N8 Yb2 111.0(3) . . ?
C54 N8 Yb2 128.8(2) . . ?
C29 Si1 C28 109.2(3) . . ?
C29 Si1 C30 107.3(3) . . ?
C30 Si1 C28 108.3(2) . . ?
C31 Si1 C28 108.1(2) . . ?
C31 Si1 C29 112.6(4) . . ?
C31 Si1 C30 111.1(4) . . ?
C60 Si2 C59 106.9(3) . . ?
C60 Si2 C61 110.0(4) . . ?
C61 Si2 C59 107.4(2) . . ?
C62 Si2 C59 110.8(2) . . ?
C62 Si2 C60 109.5(4) . . ?
C62 Si2 C61 112.1(3) . . ?
C27 Yb1 C28 23.88(11) . . ?
C27 Yb1 C58 79.94(13) . . ?
C27 Yb1 N2 116.13(13) . . ?
C58 Yb1 C28 101.45(12) . . ?
C58 Yb1 N2 157.97(13) . . ?
N1 Yb1 C27 97.01(12) . . ?
N1 Yb1 C28 86.14(12) . . ?
N1 Yb1 C58 91.63(13) . . ?
N1 Yb1 N2 72.28(13) . . ?
N1 Yb1 N3 165.29(13) . . ?
N1 Yb1 N4 107.22(12) . . ?
N2 Yb1 C28 92.57(12) . . ?
N3 Yb1 C27 86.99(12) . . ?
N3 Yb1 C28 92.16(11) . . ?
N3 Yb1 C58 103.02(12) . . ?
N3 Yb1 N2 93.23(12) . . ?
N3 Yb1 N4 73.95(12) . . ?
N4 Yb1 C27 150.26(12) . . ?
N4 Yb1 C28 166.11(11) . . ?
N4 Yb1 C58 82.35(12) . . ?
N4 Yb1 N2 88.08(12) . . ?
C27 Yb2 C59 100.52(13) . . ?
C27 Yb2 N6 163.18(12) . . ?
C58 Yb2 C27 80.31(13) . . ?
C58 Yb2 C59 22.43(12) . . ?
C58 Yb2 N6 109.33(12) . . ?
N5 Yb2 C27 92.40(12) . . ?
N5 Yb2 C58 98.31(12) . . ?
N5 Yb2 C59 87.85(11) . . ?
N5 Yb2 N6 72.90(11) . . ?
N5 Yb2 N8 104.28(11) . . ?
N6 Yb2 C59 87.33(11) . . ?
N7 Yb2 C27 102.29(11) . . ?
N7 Yb2 C58 88.24(12) . . ?
N7 Yb2 C59 93.34(11) . . ?
N7 Yb2 N5 164.76(11) . . ?
N7 Yb2 N6 91.97(11) . . ?
N7 Yb2 N8 73.41(11) . . ?
N8 Yb2 C27 85.01(12) . . ?
N8 Yb2 C58 153.49(12) . . ?
N8 Yb2 C59 166.54(11) . . ?
N8 Yb2 N6 90.66(11) . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10 C13A H13D 109.5 . . ?
C10 C13A H13E 109.5 . . ?
C10 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 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 -179.0(7) . . . . ?
C1 C2 C3 C8 0.1(6) . . . . ?
C1 C9 N2 C10 -177.6(5) . . . . ?
C1 C9 N2 Yb1 4.9(6) . . . . ?
C2 C1 C9 N2 179.6(5) . . . . ?
C2 C1 N1 C8 0.0(6) . . . . ?
C2 C1 N1 Yb1 175.2(4) . . . . ?
C2 C3 C4 C5 -179.5(7) . . . . ?
C2 C3 C8 C7 178.7(5) . . . . ?
C2 C3 C8 N1 -0.2(6) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
C3 C8 N1 C1 0.1(5) . . . . ?
C3 C8 N1 Yb1 -173.0(4) . . . . ?
C4 C3 C8 C7 -2.1(8) . . . . ?
C4 C3 C8 N1 179.1(5) . . . . ?
C4 C5 C6 C7 0.0(12) . . . . ?
C5 C6 C7 C8 -0.6(10) . . . . ?
C6 C7 C8 C3 1.6(8) . . . . ?
C6 C7 C8 N1 -179.8(5) . . . . ?
C7 C8 N1 C1 -178.6(5) . . . . ?
C7 C8 N1 Yb1 8.3(8) . . . . ?
C8 C3 C4 C5 1.5(10) . . . . ?
C9 C1 C2 C3 179.6(5) . . . . ?
C9 C1 N1 C8 -179.7(4) . . . . ?
C9 C1 N1 Yb1 -4.5(6) . . . . ?
C11 C10 N2 C9 126.0(8) . . . . ?
C11 C10 N2 Yb1 -57.3(9) . . . . ?
C12 C10 N2 C9 -114.2(8) . . . . ?
C12 C10 N2 Yb1 62.6(8) . . . . ?
C13 C10 N2 C9 5.8(9) . . . . ?
C13 C10 N2 Yb1 -177.5(7) . . . . ?
C14 C15 C16 C17 177.4(5) . . . . ?
C14 C15 C16 C21 -0.6(5) . . . . ?
C14 C22 N4 C23 177.9(4) . . . . ?
C14 C22 N4 Yb1 -3.5(5) . . . . ?
C15 C14 C22 N4 -178.1(4) . . . . ?
C15 C14 N3 C21 -0.4(5) . . . . ?
C15 C14 N3 Yb1 -178.8(3) . . . . ?
C15 C16 C17 C18 -178.2(5) . . . . ?
C15 C16 C21 C20 179.6(4) . . . . ?
C15 C16 C21 N3 0.3(5) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C16 C21 N3 C14 0.1(4) . . . . ?
C16 C21 N3 Yb1 177.6(3) . . . . ?
C17 C16 C21 C20 1.3(6) . . . . ?
C17 C16 C21 N3 -178.0(4) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C20 C21 C16 -1.3(6) . . . . ?
C19 C20 C21 N3 177.8(4) . . . . ?
C20 C21 N3 C14 -179.1(4) . . . . ?
C20 C21 N3 Yb1 -1.6(8) . . . . ?
C21 C16 C17 C18 -0.5(7) . . . . ?
C22 C14 C15 C16 -179.7(4) . . . . ?
C22 C14 N3 C21 179.8(4) . . . . ?
C22 C14 N3 Yb1 1.4(5) . . . . ?
C24 C23 N4 C22 59.8(6) . . . . ?
C24 C23 N4 Yb1 -118.4(4) . . . . ?
C25 C23 N4 C22 -61.9(6) . . . . ?
C25 C23 N4 Yb1 119.9(4) . . . . ?
C26 C23 N4 C22 179.0(4) . . . . ?
C26 C23 N4 Yb1 0.8(6) . . . . ?
C32 C33 C34 C35 -178.2(5) . . . . ?
C32 C33 C34 C39 -0.4(5) . . . . ?
C32 C40 N6 C41 -179.6(4) . . . . ?
C32 C40 N6 Yb2 -4.0(5) . . . . ?
C33 C32 C40 N6 176.7(4) . . . . ?
C33 C32 N5 C39 0.3(5) . . . . ?
C33 C32 N5 Yb2 -170.8(3) . . . . ?
C33 C34 C35 C36 177.5(5) . . . . ?
C33 C34 C39 C38 -178.1(4) . . . . ?
C33 C34 C39 N5 0.6(5) . . . . ?
C34 C35 C36 C37 -0.1(8) . . . . ?
C34 C39 N5 C32 -0.5(4) . . . . ?
C34 C39 N5 Yb2 166.0(3) . . . . ?
C35 C34 C39 C38 0.0(6) . . . . ?
C35 C34 C39 N5 178.7(4) . . . . ?
C35 C36 C37 C38 0.2(9) . . . . ?
C36 C37 C38 C39 -0.2(8) . . . . ?
C37 C38 C39 C34 0.1(7) . . . . ?
C37 C38 C39 N5 -178.4(4) . . . . ?
C38 C39 N5 C32 178.1(4) . . . . ?
C38 C39 N5 Yb2 -15.4(7) . . . . ?
C39 C34 C35 C36 0.0(7) . . . . ?
C40 C32 C33 C34 -179.9(4) . . . . ?
C40 C32 N5 C39 -179.7(4) . . . . ?
C40 C32 N5 Yb2 9.2(5) . . . . ?
C42 C41 N6 C40 -132.8(4) . . . . ?
C42 C41 N6 Yb2 52.8(5) . . . . ?
C43 C41 N6 C40 -12.4(6) . . . . ?
C43 C41 N6 Yb2 173.2(3) . . . . ?
C44 C41 N6 C40 109.7(5) . . . . ?
C44 C41 N6 Yb2 -64.7(5) . . . . ?
C45 C46 C47 C48 179.2(5) . . . . ?
C45 C46 C47 C52 1.2(4) . . . . ?
C45 C53 N8 C54 175.3(4) . . . . ?
C45 C53 N8 Yb2 -5.4(5) . . . . ?
C46 C45 C53 N8 -173.9(4) . . . . ?
C46 C45 N7 C52 0.4(4) . . . . ?
C46 C45 N7 Yb2 179.2(3) . . . . ?
C46 C47 C48 C49 -178.9(5) . . . . ?
C46 C47 C52 C51 179.2(4) . . . . ?
C46 C47 C52 N7 -1.0(4) . . . . ?
C47 C48 C49 C50 0.9(8) . . . . ?
C47 C52 N7 C45 0.4(4) . . . . ?
C47 C52 N7 Yb2 -177.8(3) . . . . ?
C48 C47 C52 C51 0.8(6) . . . . ?
C48 C47 C52 N7 -179.4(4) . . . . ?
C48 C49 C50 C51 -0.4(8) . . . . ?
C49 C50 C51 C52 0.2(7) . . . . ?
C50 C51 C52 C47 -0.4(6) . . . . ?
C50 C51 C52 N7 179.9(4) . . . . ?
C51 C52 N7 C45 -179.8(4) . . . . ?
C51 C52 N7 Yb2 2.0(7) . . . . ?
C52 C47 C48 C49 -1.1(7) . . . . ?
C53 C45 C46 C47 175.6(4) . . . . ?
C53 C45 N7 C52 -176.5(3) . . . . ?
C53 C45 N7 Yb2 2.3(4) . . . . ?
C55 C54 N8 C53 132.7(4) . . . . ?
C55 C54 N8 Yb2 -46.4(5) . . . . ?
C56 C54 N8 C53 11.1(6) . . . . ?
C56 C54 N8 Yb2 -168.0(3) . . . . ?
C57 C54 N8 C53 -109.6(4) . . . . ?
C57 C54 N8 Yb2 71.3(4) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N1 C1 C9 N2 -0.7(8) . . . . ?
N3 C14 C15 C16 0.6(5) . . . . ?
N3 C14 C22 N4 1.6(6) . . . . ?
N5 C32 C33 C34 0.1(5) . . . . ?
N5 C32 C40 N6 -3.3(7) . . . . ?
N7 C45 C46 C47 -1.0(5) . . . . ?
N7 C45 C53 N8 2.5(6) . . . . ?
Yb1 C28 Si1 C29 -90.2(4) . . . . ?
Yb1 C28 Si1 C30 153.2(3) . . . . ?
Yb1 C28 Si1 C31 32.7(4) . . . . ?
Yb1 C58 C59 Yb2 -162.2(9) . . . . ?
Yb2 C27 C28 Yb1 -156.6(11) . . . . ?
Yb2 C59 Si2 C60 148.2(4) . . . . ?
Yb2 C59 Si2 C61 -93.8(4) . . . . ?
Yb2 C59 Si2 C62 28.9(4) . . . . ?
C11A C10 N2 C9 163(2) . . . . ?
C11A C10 N2 Yb1 -20(2) . . . . ?
C13A C10 N2 C9 42(3) . . . . ?
C13A C10 N2 Yb1 -141(3) . . . . ?
C12A C10 N2 C9 -80(2) . . . . ?
C12A C10 N2 Yb1 97(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_120112b
_database_code_depnum_ccdc_archive 'CCDC 1896421'
loop_
_audit_author_name
_audit_author_address
'Zhijun Feng'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-02-10 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H51 N4 Si4 Sm'
_chemical_formula_sum            'C25 H51 N4 Si4 Sm'
_chemical_formula_weight         670.40
_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'
Sm Sm -0.1638 3.4418 '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                   18.356(4)
_cell_length_b                   11.757(3)
_cell_length_c                   17.248(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.672(3)
_cell_angle_gamma                90
_cell_volume                     3526.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.861
_cell_measurement_theta_min      2.234
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.819
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_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                4245
_reflns_number_total             8093
_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       '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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.166
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.028
_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)+(0.0669P)²+4.8541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1671
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0578(4) 0.4849(6) 0.6489(5) 0.0520(18) Uani 1 1 d . . . . .
C2 C -0.0055(5) 0.5320(7) 0.5920(5) 0.065(2) Uani 1 1 d . . . . .
H2 H -0.051016 0.494690 0.564048 0.078 Uiso 1 1 calc R . . . .
C3 C 0.0112(4) 0.6456(6) 0.5843(5) 0.0541(19) Uani 1 1 d . . . . .
C4 C -0.0289(5) 0.7369(8) 0.5363(5) 0.072(2) Uani 1 1 d . . . . .
H4 H -0.078366 0.726226 0.500256 0.086 Uiso 1 1 calc R . . . .
C5 C 0.0051(6) 0.8395(8) 0.5430(6) 0.077(3) Uani 1 1 d . . . . .
H5 H -0.021256 0.899544 0.511115 0.093 Uiso 1 1 calc R . . . .
C6 C 0.0789(6) 0.8574(7) 0.5968(6) 0.076(3) Uani 1 1 d . . . . .
H6 H 0.100567 0.929452 0.600250 0.091 Uiso 1 1 calc R . . . .
C7 C 0.1215(5) 0.7698(7) 0.6461(5) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.170548 0.782298 0.682610 0.080 Uiso 1 1 calc R . . . .
C8 C 0.0866(4) 0.6630(6) 0.6376(4) 0.0505(18) Uani 1 1 d . . . . .
C9 C 0.0684(5) 0.3689(6) 0.6764(5) 0.056(2) Uani 1 1 d . . . . .
H9 H 0.027468 0.318743 0.656250 0.067 Uiso 1 1 calc R . . . .
C10 C 0.1373(5) 0.2067(7) 0.7491(5) 0.064(2) Uani 1 1 d . . . . .
C11 C 0.0600(6) 0.1447(8) 0.7276(7) 0.108(4) Uani 1 1 d . . . . .
H11A H 0.033603 0.151386 0.669893 0.162 Uiso 1 1 calc GR . . . .
H11B H 0.029240 0.178010 0.757358 0.162 Uiso 1 1 calc GR . . . .
H11C H 0.068630 0.065800 0.741913 0.162 Uiso 1 1 calc GR . . . .
C12 C 0.1844(6) 0.1539(8) 0.7006(6) 0.095(3) Uani 1 1 d . . . . .
H12A H 0.233002 0.192155 0.713428 0.143 Uiso 1 1 calc GR . . . .
H12B H 0.157192 0.161315 0.643138 0.143 Uiso 1 1 calc GR . . . .
H12C H 0.192732 0.074831 0.714422 0.143 Uiso 1 1 calc GR . . . .
C13 C 0.1788(7) 0.1970(9) 0.8402(6) 0.111(4) Uani 1 1 d . . . . .
H13A H 0.149741 0.235396 0.869655 0.167 Uiso 1 1 calc GR . . . .
H13B H 0.228766 0.231109 0.852946 0.167 Uiso 1 1 calc GR . . . .
H13C H 0.184218 0.118170 0.855567 0.167 Uiso 1 1 calc GR . . . .
C14 C 0.2293(6) 0.4712(11) 0.5655(6) 0.113(4) Uani 1 1 d . . . . .
H14A H 0.237279 0.550948 0.559247 0.170 Uiso 1 1 calc GR . . . .
H14B H 0.191924 0.461276 0.593125 0.170 Uiso 1 1 calc GR . . . .
H14C H 0.211148 0.435999 0.512563 0.170 Uiso 1 1 calc GR . . . .
C15 C 0.3195(9) 0.2580(11) 0.5853(7) 0.149(6) Uani 1 1 d . . . . .
H15A H 0.279214 0.215372 0.596161 0.224 Uiso 1 1 calc GR . . . .
H15B H 0.367935 0.221196 0.610787 0.224 Uiso 1 1 calc GR . . . .
H15C H 0.309886 0.261949 0.527261 0.224 Uiso 1 1 calc GR . . . .
C16 C 0.4012(7) 0.4785(11) 0.6026(7) 0.124(5) Uani 1 1 d . . . . .
H16A H 0.449728 0.446956 0.634762 0.185 Uiso 1 1 calc GR . . . .
H16B H 0.399929 0.558017 0.614845 0.185 Uiso 1 1 calc GR . . . .
H16C H 0.394979 0.469255 0.545518 0.185 Uiso 1 1 calc GR . . . .
C17 C 0.4256(7) 0.2067(10) 0.8050(8) 0.138(5) Uani 1 1 d . . . . .
H17A H 0.443026 0.192528 0.758990 0.207 Uiso 1 1 calc GR . . . .
H17B H 0.379893 0.163372 0.799238 0.207 Uiso 1 1 calc GR . . . .
H17C H 0.464974 0.184819 0.854466 0.207 Uiso 1 1 calc GR . . . .
C18 C 0.4961(5) 0.4379(11) 0.8256(7) 0.110(4) Uani 1 1 d . . . . .
H18A H 0.490041 0.516500 0.837340 0.164 Uiso 1 1 calc GR . . . .
H18B H 0.510783 0.432456 0.777015 0.164 Uiso 1 1 calc GR . . . .
H18C H 0.535315 0.404238 0.870692 0.164 Uiso 1 1 calc GR . . . .
C19 C 0.3780(5) 0.3829(10) 0.9050(5) 0.092(3) Uani 1 1 d . . . . .
H19A H 0.336781 0.332361 0.904420 0.137 Uiso 1 1 calc GR . . . .
H19B H 0.362049 0.460107 0.907613 0.137 Uiso 1 1 calc GR . . . .
H19C H 0.421924 0.366788 0.951891 0.137 Uiso 1 1 calc GR . . . .
C20 C 0.3543(6) 0.7212(9) 0.7481(6) 0.091(3) Uani 1 1 d . . . . .
H20A H 0.308729 0.737328 0.703102 0.136 Uiso 1 1 calc GR . . . .
H20B H 0.369945 0.644068 0.744214 0.136 Uiso 1 1 calc GR . . . .
H20C H 0.394701 0.771930 0.746213 0.136 Uiso 1 1 calc GR . . . .
C21 C 0.4275(5) 0.7296(10) 0.9316(6) 0.099(3) Uani 1 1 d . . . . .
H21A H 0.439870 0.650902 0.943747 0.149 Uiso 1 1 calc GR . . . .
H21B H 0.422709 0.766881 0.979270 0.149 Uiso 1 1 calc GR . . . .
H21C H 0.467652 0.765261 0.915802 0.149 Uiso 1 1 calc GR . . . .
C22 C 0.2997(7) 0.8906(8) 0.8468(7) 0.114(4) Uani 1 1 d . . . . .
H22A H 0.289770 0.904465 0.897379 0.171 Uiso 1 1 calc GR . . . .
H22B H 0.253265 0.901625 0.801859 0.171 Uiso 1 1 calc GR . . . .
H22C H 0.338378 0.942456 0.841910 0.171 Uiso 1 1 calc GR . . . .
C23 C 0.1599(6) 0.5087(8) 0.9056(6) 0.091(3) Uani 1 1 d . . . . .
H23A H 0.194222 0.445177 0.922197 0.137 Uiso 1 1 calc GR . . . .
H23B H 0.129852 0.500510 0.849018 0.137 Uiso 1 1 calc GR . . . .
H23C H 0.126329 0.511317 0.938339 0.137 Uiso 1 1 calc GR . . . .
C24 C 0.2794(6) 0.6478(11) 1.0285(5) 0.112(4) Uani 1 1 d . . . . .
H24A H 0.308732 0.716978 1.038792 0.168 Uiso 1 1 calc GR . . . .
H24B H 0.313695 0.583852 1.039443 0.168 Uiso 1 1 calc GR . . . .
H24C H 0.247903 0.644480 1.063423 0.168 Uiso 1 1 calc GR . . . .
C25 C 0.1461(6) 0.7614(9) 0.9040(8) 0.109(4) Uani 1 1 d . . . . .
H25A H 0.121795 0.773221 0.846385 0.164 Uiso 1 1 calc GR . . . .
H25B H 0.171891 0.829839 0.928418 0.164 Uiso 1 1 calc GR . . . .
H25C H 0.107994 0.741620 0.928879 0.164 Uiso 1 1 calc GR . . . .
N1 N 0.1168(3) 0.5637(5) 0.6782(3) 0.0514(15) Uani 1 1 d . . . . .
N2 N 0.1305(4) 0.3308(5) 0.7267(4) 0.0559(16) Uani 1 1 d . . . . .
N3 N 0.3280(4) 0.4105(5) 0.7285(4) 0.0557(16) Uani 1 1 d . . . . .
N4 N 0.2673(3) 0.6428(5) 0.8515(3) 0.0516(15) Uani 1 1 d . . . . .
Si1 Si 0.32217(16) 0.4039(2) 0.62704(16) 0.0743(7) Uani 1 1 d . . . . .
Si2 Si 0.40418(15) 0.3620(2) 0.80944(17) 0.0732(7) Uani 1 1 d . . . . .
Si3 Si 0.33415(15) 0.7411(2) 0.84556(16) 0.0668(7) Uani 1 1 d . . . . .
Si4 Si 0.21724(14) 0.6442(2) 0.91991(15) 0.0660(7) Uani 1 1 d . . . . .
Sm1 Sm 0.23339(2) 0.48933(3) 0.76759(2) 0.04798(15) 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 1.436(10) . ?
C1 N1 1.391(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(10) . ?
C3 C4 1.410(10) . ?
C3 C8 1.409(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.403(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(11) . ?
C8 N1 1.383(9) . ?
C9 H9 0.9300 . ?
C9 N2 1.274(9) . ?
C10 C11 1.532(12) . ?
C10 C12 1.516(12) . ?
C10 C13 1.514(11) . ?
C10 N2 1.504(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.871(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.855(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si1 1.857(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.874(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.850(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si2 1.874(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.849(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.879(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si3 1.871(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.882(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.855(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si4 1.856(10) . ?
N1 Sm1 2.368(6) . ?
N2 Sm1 2.586(6) . ?
N3 Si1 1.720(6) . ?
N3 Si2 1.726(7) . ?
N3 Sm1 2.255(6) . ?
N4 Si3 1.713(6) . ?
N4 Si4 1.712(6) . ?
N4 Sm1 2.271(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 127.7(7) . . ?
C2 C1 N1 111.9(7) . . ?
N1 C1 C9 120.4(7) . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 107.1(7) . . ?
C3 C2 H2 126.5 . . ?
C2 C3 C4 134.4(8) . . ?
C2 C3 C8 106.1(7) . . ?
C8 C3 C4 119.5(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(8) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(8) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.7 . . ?
C8 C7 C6 116.6(8) . . ?
C8 C7 H7 121.7 . . ?
C7 C8 C3 121.4(7) . . ?
N1 C8 C3 111.0(6) . . ?
N1 C8 C7 127.6(7) . . ?
C1 C9 H9 118.1 . . ?
N2 C9 C1 123.7(7) . . ?
N2 C9 H9 118.1 . . ?
C12 C10 C11 108.6(8) . . ?
C13 C10 C11 109.6(8) . . ?
C13 C10 C12 110.8(8) . . ?
N2 C10 C11 113.9(7) . . ?
N2 C10 C12 105.7(7) . . ?
N2 C10 C13 108.2(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
C1 N1 Sm1 115.2(5) . . ?
C8 N1 C1 103.8(6) . . ?
C8 N1 Sm1 140.7(5) . . ?
C9 N2 C10 119.9(7) . . ?
C9 N2 Sm1 110.4(5) . . ?
C10 N2 Sm1 129.5(5) . . ?
Si1 N3 Si2 125.4(4) . . ?
Si1 N3 Sm1 121.3(3) . . ?
Si2 N3 Sm1 113.3(3) . . ?
Si3 N4 Sm1 123.6(3) . . ?
Si4 N4 Si3 126.0(3) . . ?
Si4 N4 Sm1 110.4(3) . . ?
C15 Si1 C14 105.4(6) . . ?
C15 Si1 C16 105.9(6) . . ?
C16 Si1 C14 107.9(6) . . ?
N3 Si1 C14 107.9(4) . . ?
N3 Si1 C15 114.9(5) . . ?
N3 Si1 C16 114.3(5) . . ?
C17 Si2 C19 106.2(6) . . ?
C18 Si2 C17 106.4(6) . . ?
C18 Si2 C19 106.4(5) . . ?
N3 Si2 C17 114.5(5) . . ?
N3 Si2 C18 115.2(4) . . ?
N3 Si2 C19 107.4(4) . . ?
C20 Si3 C21 108.2(5) . . ?
C20 Si3 C22 107.2(5) . . ?
C22 Si3 C21 106.5(5) . . ?
N4 Si3 C20 109.0(4) . . ?
N4 Si3 C21 113.3(4) . . ?
N4 Si3 C22 112.4(4) . . ?
C24 Si4 C23 106.8(5) . . ?
C24 Si4 C25 108.0(5) . . ?
C25 Si4 C23 105.8(5) . . ?
N4 Si4 C23 107.6(3) . . ?
N4 Si4 C24 113.8(4) . . ?
N4 Si4 C25 114.3(5) . . ?
N1 Sm1 N2 70.1(2) . . ?
N3 Sm1 N1 125.4(2) . . ?
N3 Sm1 N2 100.8(2) . . ?
N3 Sm1 N4 115.9(2) . . ?
N4 Sm1 N1 97.3(2) . . ?
N4 Sm1 N2 140.7(2) . . ?

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 179.2(9) . . . . ?
C1 C2 C3 C8 0.7(9) . . . . ?
C1 C9 N2 C10 -177.4(7) . . . . ?
C1 C9 N2 Sm1 -1.5(9) . . . . ?
C2 C1 C9 N2 176.6(8) . . . . ?
C2 C1 N1 C8 0.9(9) . . . . ?
C2 C1 N1 Sm1 -174.7(6) . . . . ?
C2 C3 C4 C5 -179.3(10) . . . . ?
C2 C3 C8 C7 -178.9(8) . . . . ?
C2 C3 C8 N1 -0.2(9) . . . . ?
C3 C4 C5 C6 -0.4(15) . . . . ?
C3 C8 N1 C1 -0.4(8) . . . . ?
C3 C8 N1 Sm1 173.2(5) . . . . ?
C4 C3 C8 C7 2.3(12) . . . . ?
C4 C3 C8 N1 -178.9(7) . . . . ?
C4 C5 C6 C7 0.4(15) . . . . ?
C5 C6 C7 C8 0.9(13) . . . . ?
C6 C7 C8 C3 -2.2(12) . . . . ?
C6 C7 C8 N1 179.2(8) . . . . ?
C7 C8 N1 C1 178.2(8) . . . . ?
C7 C8 N1 Sm1 -8.1(13) . . . . ?
C8 C3 C4 C5 -0.9(13) . . . . ?
C9 C1 C2 C3 -178.8(8) . . . . ?
C9 C1 N1 C8 178.8(7) . . . . ?
C9 C1 N1 Sm1 3.3(9) . . . . ?
C11 C10 N2 C9 -16.8(11) . . . . ?
C11 C10 N2 Sm1 168.2(6) . . . . ?
C12 C10 N2 C9 102.3(9) . . . . ?
C12 C10 N2 Sm1 -72.6(8) . . . . ?
C13 C10 N2 C9 -139.0(9) . . . . ?
C13 C10 N2 Sm1 46.1(10) . . . . ?
N1 C1 C2 C3 -1.0(10) . . . . ?
N1 C1 C9 N2 -1.1(12) . . . . ?
Si1 N3 Si2 C17 -59.2(7) . . . . ?
Si1 N3 Si2 C18 64.7(7) . . . . ?
Si1 N3 Si2 C19 -176.9(5) . . . . ?
Si2 N3 Si1 C14 -178.6(6) . . . . ?
Si2 N3 Si1 C15 64.3(7) . . . . ?
Si2 N3 Si1 C16 -58.5(7) . . . . ?
Si3 N4 Si4 C23 -174.2(5) . . . . ?
Si3 N4 Si4 C24 -56.0(7) . . . . ?
Si3 N4 Si4 C25 68.7(6) . . . . ?
Si4 N4 Si3 C20 -166.8(5) . . . . ?
Si4 N4 Si3 C21 72.7(6) . . . . ?
Si4 N4 Si3 C22 -48.1(6) . . . . ?
Sm1 N3 Si1 C14 0.3(6) . . . . ?
Sm1 N3 Si1 C15 -116.9(6) . . . . ?
Sm1 N3 Si1 C16 120.3(5) . . . . ?
Sm1 N3 Si2 C17 121.8(6) . . . . ?
Sm1 N3 Si2 C18 -114.3(5) . . . . ?
Sm1 N3 Si2 C19 4.1(5) . . . . ?
Sm1 N4 Si3 C20 13.6(5) . . . . ?
Sm1 N4 Si3 C21 -106.9(5) . . . . ?
Sm1 N4 Si3 C22 132.3(5) . . . . ?
Sm1 N4 Si4 C23 5.5(5) . . . . ?
Sm1 N4 Si4 C24 123.6(5) . . . . ?
Sm1 N4 Si4 C25 -111.7(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_140617b
_database_code_depnum_ccdc_archive 'CCDC 1896422'
loop_
_audit_author_name
_audit_author_address
'Zhijun Feng'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-02-10 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H70 N8 Y2'
_chemical_formula_sum            'C68 H70 N8 Y2'
_chemical_formula_weight         1177.14
_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'
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                   12.995(3)
_cell_length_b                   20.995(5)
_cell_length_c                   23.338(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.16
_cell_angle_gamma                90
_cell_volume                     6116(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.698
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    1.935
_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    1.278
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1758
_diffrn_reflns_av_unetI/netI     0.1459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.632
_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                4939
_reflns_number_total             10794
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10794
_refine_ls_number_restraints     1572
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      0.990
_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)+(0.1079P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2264
_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
 C44, C45, C46, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C10, C11, C12, C13
 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: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C44 \\sim C45 \\sim C46 \\sim C47: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C49(H49),
 C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C64(H64), C65(H65), C66(H66),
  C67(H67), C68(H68)
4.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9745(7) 0.2965(5) 0.7953(4) 0.0778(16) Uani 1 1 d . U . . .
C2 C 1.0653(7) 0.2977(5) 0.8436(4) 0.0788(15) Uani 1 1 d . U . . .
H2 H 1.107430 0.263128 0.860751 0.095 Uiso 1 1 calc R . . . .
C3 C 1.0806(7) 0.3614(5) 0.8611(4) 0.0757(15) Uani 1 1 d . U . . .
C4 C 1.1575(7) 0.3949(5) 0.9074(4) 0.0836(17) Uani 1 1 d . U . . .
H4 H 1.212255 0.373356 0.934806 0.100 Uiso 1 1 calc R . . . .
C5 C 1.1479(7) 0.4574(5) 0.9098(4) 0.0830(18) Uani 1 1 d . U . . .
H5 H 1.199269 0.479164 0.938942 0.100 Uiso 1 1 calc R . . . .
C6 C 1.0674(7) 0.4930(5) 0.8723(4) 0.0818(17) Uani 1 1 d . U . . .
H6 H 1.064210 0.536852 0.877103 0.098 Uiso 1 1 calc R . . . .
C7 C 0.9911(7) 0.4619(4) 0.8271(4) 0.0776(16) Uani 1 1 d . U . . .
H7 H 0.936941 0.484942 0.800806 0.093 Uiso 1 1 calc R . . . .
C8 C 0.9966(7) 0.3976(5) 0.8219(4) 0.0734(15) Uani 1 1 d . U . . .
C9 C 0.9250(8) 0.2431(5) 0.7621(5) 0.0872(19) Uani 1 1 d . U . . .
H9 H 0.956672 0.203589 0.773223 0.105 Uiso 1 1 calc R . . . .
C10 C 0.7985(11) 0.1851(6) 0.6904(6) 0.136(2) Uani 1 1 d . U . . .
C11 C 0.8137(10) 0.1866(6) 0.6275(5) 0.139(2) Uani 1 1 d . U . . .
H11A H 0.773197 0.221210 0.605289 0.208 Uiso 1 1 calc GR . . . .
H11B H 0.789079 0.147141 0.607491 0.208 Uiso 1 1 calc GR . . . .
H11C H 0.888204 0.192257 0.630244 0.208 Uiso 1 1 calc GR . . . .
C12 C 0.8565(10) 0.1262(5) 0.7138(6) 0.138(2) Uani 1 1 d . U . . .
H12A H 0.829604 0.091760 0.686637 0.207 Uiso 1 1 calc GR . . . .
H12B H 0.846115 0.116466 0.751968 0.207 Uiso 1 1 calc GR . . . .
H12C H 0.931520 0.131856 0.717939 0.207 Uiso 1 1 calc GR . . . .
C13 C 0.6876(10) 0.1793(5) 0.6804(6) 0.139(2) Uani 1 1 d . U . . .
H13A H 0.652812 0.216699 0.660258 0.208 Uiso 1 1 calc GR . . . .
H13B H 0.671443 0.174859 0.717884 0.208 Uiso 1 1 calc GR . . . .
H13C H 0.662495 0.142514 0.656143 0.208 Uiso 1 1 calc GR . . . .
C14 C 0.6839(8) 0.3494(4) 0.5626(4) 0.0781(17) Uani 1 1 d . U . . .
C15 C 0.6081(8) 0.3330(4) 0.5105(4) 0.0842(19) Uani 1 1 d . U . . .
H15 H 0.618464 0.330435 0.472719 0.101 Uiso 1 1 calc R . . . .
C16 C 0.5137(8) 0.3212(4) 0.5251(4) 0.0816(18) Uani 1 1 d . U . . .
C17 C 0.4086(8) 0.2994(4) 0.4937(4) 0.092(2) Uani 1 1 d . U . . .
H17 H 0.391952 0.291585 0.452938 0.111 Uiso 1 1 calc R . . . .
C18 C 0.3353(8) 0.2904(4) 0.5223(4) 0.093(2) Uani 1 1 d . U . . .
H18 H 0.268165 0.274817 0.501643 0.111 Uiso 1 1 calc R . . . .
C19 C 0.3564(8) 0.3034(4) 0.5814(4) 0.091(2) Uani 1 1 d . U . . .
H19 H 0.302893 0.298112 0.600475 0.109 Uiso 1 1 calc R . . . .
C20 C 0.4569(7) 0.3246(4) 0.6137(4) 0.0853(18) Uani 1 1 d . U . . .
H20 H 0.470243 0.334354 0.653935 0.102 Uiso 1 1 calc R . . . .
C21 C 0.5362(8) 0.3310(4) 0.5862(4) 0.0783(18) Uani 1 1 d . U . . .
C22 C 0.7948(8) 0.3610(4) 0.5709(4) 0.0798(18) Uani 1 1 d . U . . .
H22 H 0.820410 0.361021 0.537425 0.096 Uiso 1 1 calc R . . . .
C23 C 0.9783(7) 0.3822(5) 0.6243(4) 0.080(2) Uani 1 1 d . U . . .
C24 C 1.0285(8) 0.4215(5) 0.6791(4) 0.106(3) Uani 1 1 d . U . . .
H24A H 1.026064 0.398197 0.714101 0.158 Uiso 1 1 calc GR . . . .
H24B H 0.989671 0.460703 0.677291 0.158 Uiso 1 1 calc GR . . . .
H24C H 1.101676 0.430620 0.680809 0.158 Uiso 1 1 calc GR . . . .
C25 C 1.0312(8) 0.3179(5) 0.6301(5) 0.110(3) Uani 1 1 d . U . . .
H25A H 0.994270 0.291369 0.597283 0.165 Uiso 1 1 calc GR . . . .
H25B H 1.028625 0.298432 0.666907 0.165 Uiso 1 1 calc GR . . . .
H25C H 1.104524 0.322745 0.629825 0.165 Uiso 1 1 calc GR . . . .
C26 C 0.9917(8) 0.4172(5) 0.5710(4) 0.101(3) Uani 1 1 d . U . . .
H26A H 0.955190 0.457415 0.567504 0.151 Uiso 1 1 calc GR . . . .
H26B H 0.961911 0.392405 0.535698 0.151 Uiso 1 1 calc GR . . . .
H26C H 1.066487 0.424364 0.575526 0.151 Uiso 1 1 calc GR . . . .
C27 C 0.7228(6) 0.4619(4) 0.7350(3) 0.0646(16) Uani 1 1 d . U . . .
C28 C 0.7458(6) 0.4904(4) 0.6958(4) 0.0665(16) Uani 1 1 d . U . . .
C29 C 0.7721(7) 0.5267(4) 0.6487(4) 0.0756(17) Uani 1 1 d . U . . .
C30 C 0.8622(7) 0.5658(4) 0.6621(4) 0.0851(18) Uani 1 1 d . U . . .
H30 H 0.903629 0.570056 0.701452 0.102 Uiso 1 1 calc R . . . .
C31 C 0.8904(8) 0.5986(5) 0.6167(5) 0.095(2) Uani 1 1 d . U . . .
H31 H 0.950617 0.624703 0.624616 0.114 Uiso 1 1 calc R . . . .
C32 C 0.8268(9) 0.5907(5) 0.5614(5) 0.096(2) Uani 1 1 d . U . . .
H32 H 0.845986 0.612285 0.531122 0.115 Uiso 1 1 calc R . . . .
C33 C 0.7387(8) 0.5550(5) 0.5453(4) 0.091(2) Uani 1 1 d . U . . .
H33 H 0.697683 0.552478 0.505755 0.110 Uiso 1 1 calc R . . . .
C34 C 0.7105(8) 0.5214(4) 0.5908(4) 0.0845(17) Uani 1 1 d . U . . .
H34 H 0.649905 0.495631 0.581555 0.101 Uiso 1 1 calc R . . . .
C35 C 0.8462(7) 0.4316(4) 0.9239(4) 0.0688(15) Uani 1 1 d . U . . .
C36 C 0.9294(7) 0.4066(4) 0.9689(4) 0.0768(15) Uani 1 1 d . U . . .
H36 H 0.975614 0.429555 0.999589 0.092 Uiso 1 1 calc R . . . .
C37 C 0.9314(7) 0.3417(4) 0.9602(4) 0.0733(15) Uani 1 1 d . U . . .
C38 C 0.9961(7) 0.2901(4) 0.9887(4) 0.0818(17) Uani 1 1 d . U . . .
H38 H 1.052803 0.296861 1.022586 0.098 Uiso 1 1 calc R . . . .
C39 C 0.9741(7) 0.2312(5) 0.9659(4) 0.0834(18) Uani 1 1 d . U . . .
H39 H 1.019240 0.197934 0.983349 0.100 Uiso 1 1 calc R . . . .
C40 C 0.8875(7) 0.2181(4) 0.9179(4) 0.0823(18) Uani 1 1 d . U . . .
H40 H 0.873707 0.176143 0.905519 0.099 Uiso 1 1 calc R . . . .
C41 C 0.8200(7) 0.2659(4) 0.8875(4) 0.0747(15) Uani 1 1 d . U . . .
H41 H 0.762178 0.256958 0.854757 0.090 Uiso 1 1 calc R . . . .
C42 C 0.8437(6) 0.3286(4) 0.9089(4) 0.0679(14) Uani 1 1 d . U . . .
C43 C 0.8134(7) 0.4962(4) 0.9144(4) 0.0733(16) Uani 1 1 d . U . . .
H43 H 0.852007 0.526973 0.940231 0.088 Uiso 1 1 calc R . . . .
C44 C 0.7070(10) 0.5823(5) 0.8650(5) 0.1107(17) Uani 1 1 d . U . . .
C45 C 0.6093(9) 0.5920(5) 0.8162(5) 0.1141(19) Uani 1 1 d . U . . .
H45A H 0.604147 0.635880 0.804267 0.171 Uiso 1 1 calc GR . . . .
H45B H 0.548037 0.580601 0.829312 0.171 Uiso 1 1 calc GR . . . .
H45C H 0.611783 0.565695 0.782891 0.171 Uiso 1 1 calc GR . . . .
C46 C 0.7945(9) 0.6155(5) 0.8436(5) 0.1135(18) Uani 1 1 d . U . . .
H46A H 0.779682 0.660356 0.839433 0.170 Uiso 1 1 calc GR . . . .
H46B H 0.795904 0.598187 0.805766 0.170 Uiso 1 1 calc GR . . . .
H46C H 0.862722 0.608876 0.872184 0.170 Uiso 1 1 calc GR . . . .
C47 C 0.7107(9) 0.6141(5) 0.9220(5) 0.1140(18) Uani 1 1 d . U . . .
H47A H 0.646334 0.604636 0.932947 0.171 Uiso 1 1 calc GR . . . .
H47B H 0.716530 0.659294 0.917654 0.171 Uiso 1 1 calc GR . . . .
H47C H 0.771570 0.598944 0.952609 0.171 Uiso 1 1 calc GR . . . .
C48 C 0.3981(6) 0.4575(4) 0.7928(4) 0.0668(16) Uani 1 1 d . U . . .
C49 C 0.3012(7) 0.4821(4) 0.7615(4) 0.0765(18) Uani 1 1 d . U . . .
H49 H 0.239502 0.484572 0.774230 0.092 Uiso 1 1 calc R . . . .
C50 C 0.3131(7) 0.5026(4) 0.7067(4) 0.0769(17) Uani 1 1 d . U . . .
C51 C 0.2452(7) 0.5330(4) 0.6555(4) 0.0846(19) Uani 1 1 d . U . . .
H51 H 0.175452 0.543816 0.654736 0.101 Uiso 1 1 calc R . . . .
C52 C 0.2809(8) 0.5460(5) 0.6089(4) 0.091(2) Uani 1 1 d . U . . .
H52 H 0.236658 0.566495 0.575774 0.109 Uiso 1 1 calc R . . . .
C53 C 0.3853(7) 0.5290(4) 0.6095(4) 0.089(2) Uani 1 1 d . U . . .
H53 H 0.408292 0.537257 0.575873 0.107 Uiso 1 1 calc R . . . .
C54 C 0.4556(7) 0.5003(4) 0.6583(4) 0.0789(17) Uani 1 1 d . U . . .
H54 H 0.525170 0.489958 0.658246 0.095 Uiso 1 1 calc R . . . .
C55 C 0.4181(7) 0.4877(4) 0.7074(4) 0.0738(17) Uani 1 1 d . U . . .
C56 C 0.4257(7) 0.4321(4) 0.8517(4) 0.0671(16) Uani 1 1 d . U . . .
H56 H 0.373173 0.431016 0.871777 0.080 Uiso 1 1 calc R . . . .
C57 C 0.5407(6) 0.3854(4) 0.9399(4) 0.0637(18) Uani 1 1 d . U . . .
C58 C 0.4410(7) 0.3771(5) 0.9611(4) 0.088(3) Uani 1 1 d . U . . .
H58A H 0.390544 0.350558 0.933490 0.133 Uiso 1 1 calc GR . . . .
H58B H 0.409362 0.418051 0.963319 0.133 Uiso 1 1 calc GR . . . .
H58C H 0.460212 0.357638 0.999818 0.133 Uiso 1 1 calc GR . . . .
C59 C 0.6172(7) 0.4293(4) 0.9827(4) 0.089(2) Uani 1 1 d . U . . .
H59A H 0.588300 0.471658 0.978623 0.134 Uiso 1 1 calc GR . . . .
H59B H 0.684983 0.429446 0.973697 0.134 Uiso 1 1 calc GR . . . .
H59C H 0.626995 0.414687 1.022794 0.134 Uiso 1 1 calc GR . . . .
C60 C 0.5905(7) 0.3200(4) 0.9399(4) 0.081(2) Uani 1 1 d . U . . .
H60A H 0.641965 0.321408 0.917321 0.122 Uiso 1 1 calc GR . . . .
H60B H 0.535565 0.289643 0.922220 0.122 Uiso 1 1 calc GR . . . .
H60C H 0.625597 0.307452 0.980190 0.122 Uiso 1 1 calc GR . . . .
C61 C 0.6405(7) 0.3217(4) 0.7569(4) 0.0684(16) Uani 1 1 d . U . . .
C62 C 0.5703(7) 0.2953(4) 0.7697(4) 0.0703(16) Uani 1 1 d . U . . .
C63 C 0.4818(7) 0.2630(4) 0.7832(4) 0.0702(17) Uani 1 1 d . U . . .
C64 C 0.4970(7) 0.2053(4) 0.8128(4) 0.0807(18) Uani 1 1 d . U . . .
H64 H 0.564536 0.186550 0.823179 0.097 Uiso 1 1 calc R . . . .
C65 C 0.4127(8) 0.1752(5) 0.8270(4) 0.087(2) Uani 1 1 d . U . . .
H65 H 0.422517 0.135776 0.845893 0.105 Uiso 1 1 calc R . . . .
C66 C 0.3179(8) 0.2033(5) 0.8134(4) 0.087(2) Uani 1 1 d . U . . .
H66 H 0.262439 0.183877 0.824911 0.105 Uiso 1 1 calc R . . . .
C67 C 0.2982(7) 0.2600(5) 0.7829(4) 0.0855(19) Uani 1 1 d . U . . .
H67 H 0.230007 0.277771 0.772517 0.103 Uiso 1 1 calc R . . . .
C68 C 0.3813(7) 0.2898(4) 0.7681(4) 0.0776(17) Uani 1 1 d . U . . .
H68 H 0.369466 0.328407 0.747688 0.093 Uiso 1 1 calc R . . . .
N1 N 0.9292(5) 0.3567(3) 0.7807(3) 0.0644(18) Uani 1 1 d . . . . .
N2 N 0.8422(6) 0.2443(3) 0.7190(3) 0.077(2) Uani 1 1 d . . . . .
N3 N 0.6426(5) 0.3478(3) 0.6111(3) 0.0698(19) Uani 1 1 d . . . . .
N4 N 0.8609(5) 0.3715(3) 0.6213(3) 0.0668(18) Uani 1 1 d . . . . .
N5 N 0.7900(5) 0.3844(3) 0.8866(3) 0.0563(16) Uani 1 1 d . . . . .
N6 N 0.7322(5) 0.5142(3) 0.8714(2) 0.0528(15) Uani 1 1 d . . . . .
N7 N 0.4715(5) 0.4590(3) 0.7610(3) 0.0620(17) Uani 1 1 d . . . . .
N8 N 0.5200(5) 0.4104(3) 0.8788(3) 0.0576(16) Uani 1 1 d . . . . .
Y1 Y 0.77284(6) 0.35434(4) 0.70239(3) 0.0571(3) Uani 1 1 d . . . . .
Y2 Y 0.64307(6) 0.42360(3) 0.81380(3) 0.0507(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.386(11) . ?
C1 C9 1.412(12) . ?
C1 N1 1.397(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(11) . ?
C3 C4 1.436(12) . ?
C3 C8 1.432(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.321(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(11) . ?
C8 N1 1.398(10) . ?
C9 H9 0.9300 . ?
C9 N2 1.253(11) . ?
C10 C11 1.535(16) . ?
C10 C12 1.473(15) . ?
C10 C13 1.400(15) . ?
C10 N2 1.449(13) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.377(11) . ?
C14 C22 1.421(12) . ?
C14 N3 1.382(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(12) . ?
C16 C17 1.433(12) . ?
C16 C21 1.390(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.321(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.358(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.363(12) . ?
C21 N3 1.388(10) . ?
C22 H22 0.9300 . ?
C22 N4 1.268(10) . ?
C23 C24 1.510(12) . ?
C23 C25 1.504(12) . ?
C23 C26 1.497(11) . ?
C23 N4 1.524(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.198(10) . ?
C27 Y1 2.524(8) . ?
C27 Y2 2.483(8) . ?
C28 C29 1.454(11) . ?
C28 Y1 2.877(8) . ?
C29 C30 1.393(11) . ?
C29 C34 1.370(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.335(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.332(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.405(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(11) . ?
C35 C43 1.422(11) . ?
C35 N5 1.385(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(11) . ?
C37 C38 1.418(11) . ?
C37 C42 1.432(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.344(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.410(11) . ?
C42 N5 1.389(10) . ?
C43 H43 0.9300 . ?
C43 N6 1.293(9) . ?
C44 C45 1.464(14) . ?
C44 C46 1.531(14) . ?
C44 C47 1.478(14) . ?
C44 N6 1.465(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.369(10) . ?
C48 C56 1.425(10) . ?
C48 N7 1.361(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.399(11) . ?
C50 C51 1.425(11) . ?
C50 C55 1.396(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.324(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.399(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(11) . ?
C54 H54 0.9300 . ?
C54 C55 1.390(11) . ?
C55 N7 1.389(9) . ?
C56 H56 0.9300 . ?
C56 N8 1.295(9) . ?
C57 C58 1.519(10) . ?
C57 C59 1.510(11) . ?
C57 C60 1.518(11) . ?
C57 N8 1.472(9) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
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 C62 1.176(10) . ?
C61 Y1 2.502(8) . ?
C61 Y2 2.513(8) . ?
C62 C63 1.444(11) . ?
C62 Y2 2.943(8) . ?
C63 C64 1.380(11) . ?
C63 C68 1.376(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.384(11) . ?
C65 H65 0.9300 . ?
C65 C66 1.321(12) . ?
C66 H66 0.9300 . ?
C66 C67 1.374(12) . ?
C67 H67 0.9300 . ?
C67 C68 1.373(11) . ?
C68 H68 0.9300 . ?
N1 Y1 2.325(6) . ?
N2 Y1 2.470(7) . ?
N3 Y1 2.328(6) . ?
N4 Y1 2.494(6) . ?
N5 Y2 2.324(6) . ?
N6 Y2 2.429(6) . ?
N7 Y2 2.347(6) . ?
N8 Y2 2.508(6) . ?
Y1 Y2 3.7629(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 127.9(10) . . ?
C2 C1 N1 112.8(9) . . ?
N1 C1 C9 119.3(9) . . ?
C1 C2 H2 127.0 . . ?
C1 C2 C3 106.0(9) . . ?
C3 C2 H2 127.0 . . ?
C2 C3 C4 134.6(9) . . ?
C2 C3 C8 107.4(8) . . ?
C8 C3 C4 118.0(9) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.6(9) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 117.4 . . ?
C4 C5 C6 125.1(10) . . ?
C6 C5 H5 117.4 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.7(9) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(9) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 121.2(9) . . ?
C7 C8 N1 129.2(9) . . ?
N1 C8 C3 109.5(8) . . ?
C1 C9 H9 117.2 . . ?
N2 C9 C1 125.7(10) . . ?
N2 C9 H9 117.2 . . ?
C12 C10 C11 100.5(11) . . ?
C13 C10 C11 104.1(12) . . ?
C13 C10 C12 112.7(12) . . ?
C13 C10 N2 113.8(11) . . ?
N2 C10 C11 106.6(11) . . ?
N2 C10 C12 117.1(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C22 127.8(9) . . ?
C15 C14 N3 111.8(8) . . ?
N3 C14 C22 120.2(8) . . ?
C14 C15 H15 126.5 . . ?
C14 C15 C16 107.1(8) . . ?
C16 C15 H15 126.5 . . ?
C15 C16 C17 135.7(9) . . ?
C15 C16 C21 106.2(9) . . ?
C21 C16 C17 118.0(10) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(9) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(10) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(10) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(9) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 119.9(9) . . ?
C20 C21 N3 128.6(8) . . ?
N3 C21 C16 111.5(9) . . ?
C14 C22 H22 118.1 . . ?
N4 C22 C14 123.7(8) . . ?
N4 C22 H22 118.1 . . ?
C24 C23 N4 108.0(7) . . ?
C25 C23 C24 109.6(9) . . ?
C25 C23 N4 107.4(8) . . ?
C26 C23 C24 108.2(8) . . ?
C26 C23 C25 111.1(8) . . ?
C26 C23 N4 112.4(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Y1 94.5(6) . . ?
C28 C27 Y2 166.2(7) . . ?
Y2 C27 Y1 97.4(3) . . ?
C27 C28 C29 178.3(9) . . ?
C27 C28 Y1 61.0(5) . . ?
C29 C28 Y1 120.6(5) . . ?
C30 C29 C28 119.9(8) . . ?
C34 C29 C28 120.6(8) . . ?
C34 C29 C30 119.6(9) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(9) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 121.6 . . ?
C32 C31 C30 116.7(10) . . ?
C32 C31 H31 121.6 . . ?
C31 C32 H32 116.7 . . ?
C33 C32 C31 126.5(10) . . ?
C33 C32 H32 116.7 . . ?
C32 C33 H33 121.5 . . ?
C32 C33 C34 117.0(10) . . ?
C34 C33 H33 121.5 . . ?
C29 C34 C33 120.1(9) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C43 128.1(9) . . ?
C36 C35 N5 111.8(8) . . ?
N5 C35 C43 120.1(8) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 C35 107.7(9) . . ?
C37 C36 H36 126.1 . . ?
C36 C37 C38 135.9(9) . . ?
C36 C37 C42 105.7(8) . . ?
C38 C37 C42 118.4(9) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 118.9(9) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 118.6 . . ?
C38 C39 C40 122.7(9) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 121.9(9) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 121.7 . . ?
C40 C41 C42 116.6(9) . . ?
C42 C41 H41 121.7 . . ?
C41 C42 C37 121.3(8) . . ?
N5 C42 C37 110.6(8) . . ?
N5 C42 C41 128.1(8) . . ?
C35 C43 H43 118.5 . . ?
N6 C43 C35 123.0(8) . . ?
N6 C43 H43 118.5 . . ?
C45 C44 C46 104.2(9) . . ?
C45 C44 C47 116.3(10) . . ?
C45 C44 N6 109.6(9) . . ?
C47 C44 C46 104.3(9) . . ?
N6 C44 C46 108.2(9) . . ?
N6 C44 C47 113.4(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C56 127.0(8) . . ?
N7 C48 C49 112.5(8) . . ?
N7 C48 C56 120.5(7) . . ?
C48 C49 H49 126.8 . . ?
C48 C49 C50 106.5(8) . . ?
C50 C49 H49 126.8 . . ?
C49 C50 C51 134.9(9) . . ?
C55 C50 C49 106.1(8) . . ?
C55 C50 C51 119.0(8) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(9) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(9) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.4(9) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 H54 121.4 . . ?
C53 C54 C55 117.3(8) . . ?
C55 C54 H54 121.4 . . ?
C54 C55 C50 121.0(8) . . ?
N7 C55 C50 110.4(8) . . ?
N7 C55 C54 128.6(8) . . ?
C48 C56 H56 118.2 . . ?
N8 C56 C48 123.6(7) . . ?
N8 C56 H56 118.2 . . ?
C59 C57 C58 108.6(7) . . ?
C59 C57 C60 110.5(7) . . ?
C60 C57 C58 107.4(7) . . ?
N8 C57 C58 114.4(7) . . ?
N8 C57 C59 109.3(7) . . ?
N8 C57 C60 106.6(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 Y1 161.9(7) . . ?
C62 C61 Y2 99.4(6) . . ?
Y1 C61 Y2 97.2(3) . . ?
C61 C62 C63 177.9(9) . . ?
C61 C62 Y2 57.4(5) . . ?
C63 C62 Y2 123.5(5) . . ?
C64 C63 C62 120.6(8) . . ?
C68 C63 C62 120.5(8) . . ?
C68 C63 C64 118.8(8) . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.5(9) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.1(10) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 118.8 . . ?
C65 C66 C67 122.5(9) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 H67 120.6 . . ?
C68 C67 C66 118.7(9) . . ?
C68 C67 H67 120.6 . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.3(9) . . ?
C67 C68 H68 119.8 . . ?
C1 N1 C8 104.3(7) . . ?
C1 N1 Y1 112.9(5) . . ?
C8 N1 Y1 142.8(6) . . ?
C9 N2 C10 119.4(9) . . ?
C9 N2 Y1 109.8(6) . . ?
C10 N2 Y1 130.6(7) . . ?
C14 N3 C21 103.5(7) . . ?
C14 N3 Y1 113.5(5) . . ?
C21 N3 Y1 141.6(6) . . ?
C22 N4 C23 118.5(7) . . ?
C22 N4 Y1 110.1(6) . . ?
C23 N4 Y1 130.7(5) . . ?
C35 N5 C42 104.2(7) . . ?
C35 N5 Y2 112.8(5) . . ?
C42 N5 Y2 142.9(6) . . ?
C43 N6 C44 118.4(8) . . ?
C43 N6 Y2 111.1(5) . . ?
C44 N6 Y2 130.5(6) . . ?
C48 N7 C55 104.5(7) . . ?
C48 N7 Y2 114.5(5) . . ?
C55 N7 Y2 140.7(5) . . ?
C56 N8 C57 119.5(6) . . ?
C56 N8 Y2 109.9(5) . . ?
C57 N8 Y2 130.5(5) . . ?
C27 Y1 C28 24.5(2) . . ?
C27 Y1 Y2 40.88(18) . . ?
C28 Y1 Y2 65.28(15) . . ?
C61 Y1 C27 79.7(3) . . ?
C61 Y1 C28 102.0(2) . . ?
C61 Y1 Y2 41.50(18) . . ?
N1 Y1 C27 89.2(2) . . ?
N1 Y1 C28 95.0(2) . . ?
N1 Y1 C61 100.4(2) . . ?
N1 Y1 N2 72.3(2) . . ?
N1 Y1 N3 167.1(2) . . ?
N1 Y1 N4 96.2(2) . . ?
N1 Y1 Y2 84.84(15) . . ?
N2 Y1 C27 154.5(2) . . ?
N2 Y1 C28 166.0(2) . . ?
N2 Y1 C61 86.4(2) . . ?
N2 Y1 N4 91.7(2) . . ?
N2 Y1 Y2 117.84(16) . . ?
N3 Y1 C27 98.4(2) . . ?
N3 Y1 C28 87.9(2) . . ?
N3 Y1 C61 91.2(3) . . ?
N3 Y1 N2 103.2(2) . . ?
N3 Y1 N4 71.6(2) . . ?
N3 Y1 Y2 107.69(16) . . ?
N4 Y1 C27 108.1(2) . . ?
N4 Y1 C28 83.8(2) . . ?
N4 Y1 C61 161.8(2) . . ?
N4 Y1 Y2 148.95(15) . . ?
C27 Y2 C61 80.2(3) . . ?
C27 Y2 C62 101.3(2) . . ?
C27 Y2 N8 162.2(2) . . ?
C27 Y2 Y1 41.70(18) . . ?
C61 Y2 C62 23.2(2) . . ?
C61 Y2 Y1 41.26(19) . . ?
C62 Y2 Y1 64.35(16) . . ?
N5 Y2 C27 103.2(2) . . ?
N5 Y2 C61 88.4(2) . . ?
N5 Y2 C62 92.9(2) . . ?
N5 Y2 N6 72.8(2) . . ?
N5 Y2 N7 164.3(2) . . ?
N5 Y2 N8 93.0(2) . . ?
N5 Y2 Y1 86.15(14) . . ?
N6 Y2 C27 85.6(2) . . ?
N6 Y2 C61 153.3(2) . . ?
N6 Y2 C62 165.3(2) . . ?
N6 Y2 N8 92.15(19) . . ?
N6 Y2 Y1 116.66(13) . . ?
N7 Y2 C27 92.3(2) . . ?
N7 Y2 C61 97.0(2) . . ?
N7 Y2 C62 86.6(2) . . ?
N7 Y2 N6 106.2(2) . . ?
N7 Y2 N8 71.3(2) . . ?
N7 Y2 Y1 107.61(15) . . ?
N8 Y2 C61 108.0(2) . . ?
N8 Y2 C62 85.1(2) . . ?
N8 Y2 Y1 149.26(14) . . ?

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 179.4(9) . . . . ?
C1 C2 C3 C8 -0.2(9) . . . . ?
C1 C9 N2 C10 -178.0(10) . . . . ?
C1 C9 N2 Y1 -2.1(11) . . . . ?
C2 C1 C9 N2 179.4(9) . . . . ?
C2 C1 N1 C8 0.7(9) . . . . ?
C2 C1 N1 Y1 -177.6(5) . . . . ?
C2 C3 C4 C5 178.5(9) . . . . ?
C2 C3 C8 C7 -178.7(7) . . . . ?
C2 C3 C8 N1 0.6(9) . . . . ?
C3 C4 C5 C6 2.2(13) . . . . ?
C3 C8 N1 C1 -0.8(8) . . . . ?
C3 C8 N1 Y1 176.6(6) . . . . ?
C4 C3 C8 C7 1.6(12) . . . . ?
C4 C3 C8 N1 -179.0(7) . . . . ?
C4 C5 C6 C7 -1.8(13) . . . . ?
C5 C6 C7 C8 1.3(12) . . . . ?
C6 C7 C8 C3 -1.2(12) . . . . ?
C6 C7 C8 N1 179.5(7) . . . . ?
C7 C8 N1 C1 178.5(8) . . . . ?
C7 C8 N1 Y1 -4.1(14) . . . . ?
C8 C3 C4 C5 -2.0(12) . . . . ?
C9 C1 C2 C3 -179.1(8) . . . . ?
C9 C1 N1 C8 179.6(7) . . . . ?
C9 C1 N1 Y1 1.3(9) . . . . ?
C11 C10 N2 C9 -112.4(11) . . . . ?
C11 C10 N2 Y1 72.7(13) . . . . ?
C12 C10 N2 C9 -0.9(17) . . . . ?
C12 C10 N2 Y1 -175.8(8) . . . . ?
C13 C10 N2 C9 133.5(12) . . . . ?
C13 C10 N2 Y1 -41.4(17) . . . . ?
C14 C15 C16 C17 -175.9(11) . . . . ?
C14 C15 C16 C21 0.0(11) . . . . ?
C14 C22 N4 C23 178.9(8) . . . . ?
C14 C22 N4 Y1 7.4(11) . . . . ?
C15 C14 C22 N4 -174.8(9) . . . . ?
C15 C14 N3 C21 -1.3(10) . . . . ?
C15 C14 N3 Y1 168.2(6) . . . . ?
C15 C16 C17 C18 177.0(11) . . . . ?
C15 C16 C21 C20 178.2(9) . . . . ?
C15 C16 C21 N3 -0.9(11) . . . . ?
C16 C17 C18 C19 2.2(16) . . . . ?
C16 C21 N3 C14 1.3(10) . . . . ?
C16 C21 N3 Y1 -163.1(7) . . . . ?
C17 C16 C21 C20 -5.1(14) . . . . ?
C17 C16 C21 N3 175.9(8) . . . . ?
C17 C18 C19 C20 -2.2(16) . . . . ?
C18 C19 C20 C21 -1.5(15) . . . . ?
C19 C20 C21 C16 5.1(14) . . . . ?
C19 C20 C21 N3 -176.0(9) . . . . ?
C20 C21 N3 C14 -177.6(10) . . . . ?
C20 C21 N3 Y1 18.0(16) . . . . ?
C21 C16 C17 C18 1.4(15) . . . . ?
C22 C14 C15 C16 174.9(9) . . . . ?
C22 C14 N3 C21 -175.9(8) . . . . ?
C22 C14 N3 Y1 -6.4(10) . . . . ?
C24 C23 N4 C22 154.6(8) . . . . ?
C24 C23 N4 Y1 -35.9(10) . . . . ?
C25 C23 N4 C22 -87.3(10) . . . . ?
C25 C23 N4 Y1 82.2(8) . . . . ?
C26 C23 N4 C22 35.2(11) . . . . ?
C26 C23 N4 Y1 -155.2(6) . . . . ?
C28 C29 C30 C31 177.2(8) . . . . ?
C28 C29 C34 C33 -177.8(8) . . . . ?
C29 C30 C31 C32 0.6(15) . . . . ?
C30 C29 C34 C33 0.4(14) . . . . ?
C30 C31 C32 C33 0.5(17) . . . . ?
C31 C32 C33 C34 -1.1(17) . . . . ?
C32 C33 C34 C29 0.6(14) . . . . ?
C34 C29 C30 C31 -1.0(14) . . . . ?
C35 C36 C37 C38 178.3(9) . . . . ?
C35 C36 C37 C42 -1.7(9) . . . . ?
C35 C43 N6 C44 -178.6(8) . . . . ?
C35 C43 N6 Y2 2.2(9) . . . . ?
C36 C35 C43 N6 -178.1(7) . . . . ?
C36 C35 N5 C42 -1.9(8) . . . . ?
C36 C35 N5 Y2 176.4(5) . . . . ?
C36 C37 C38 C39 -178.7(9) . . . . ?
C36 C37 C42 C41 -178.7(7) . . . . ?
C36 C37 C42 N5 0.6(9) . . . . ?
C37 C38 C39 C40 -3.8(14) . . . . ?
C37 C42 N5 C35 0.8(8) . . . . ?
C37 C42 N5 Y2 -176.6(6) . . . . ?
C38 C37 C42 C41 1.3(12) . . . . ?
C38 C37 C42 N5 -179.5(7) . . . . ?
C38 C39 C40 C41 3.7(14) . . . . ?
C39 C40 C41 C42 -1.0(12) . . . . ?
C40 C41 C42 C37 -1.4(11) . . . . ?
C40 C41 C42 N5 179.5(7) . . . . ?
C41 C42 N5 C35 180.0(8) . . . . ?
C41 C42 N5 Y2 2.6(13) . . . . ?
C42 C37 C38 C39 1.3(12) . . . . ?
C43 C35 C36 C37 -179.9(8) . . . . ?
C43 C35 N5 C42 -179.9(7) . . . . ?
C43 C35 N5 Y2 -1.5(9) . . . . ?
C45 C44 N6 C43 -176.8(8) . . . . ?
C45 C44 N6 Y2 2.2(13) . . . . ?
C46 C44 N6 C43 70.3(10) . . . . ?
C46 C44 N6 Y2 -110.8(8) . . . . ?
C47 C44 N6 C43 -45.0(13) . . . . ?
C47 C44 N6 Y2 134.0(8) . . . . ?
C48 C49 C50 C51 -178.5(10) . . . . ?
C48 C49 C50 C55 1.4(10) . . . . ?
C48 C56 N8 C57 179.7(8) . . . . ?
C48 C56 N8 Y2 1.8(10) . . . . ?
C49 C48 C56 N8 -179.0(8) . . . . ?
C49 C48 N7 C55 1.7(10) . . . . ?
C49 C48 N7 Y2 176.4(6) . . . . ?
C49 C50 C51 C52 -179.2(10) . . . . ?
C49 C50 C55 C54 178.2(8) . . . . ?
C49 C50 C55 N7 -0.4(10) . . . . ?
C50 C51 C52 C53 1.0(15) . . . . ?
C50 C55 N7 C48 -0.7(9) . . . . ?
C50 C55 N7 Y2 -173.1(6) . . . . ?
C51 C50 C55 C54 -1.9(13) . . . . ?
C51 C50 C55 N7 179.5(8) . . . . ?
C51 C52 C53 C54 -2.1(15) . . . . ?
C52 C53 C54 C55 1.1(14) . . . . ?
C53 C54 C55 C50 0.9(13) . . . . ?
C53 C54 C55 N7 179.2(8) . . . . ?
C54 C55 N7 C48 -179.2(9) . . . . ?
C54 C55 N7 Y2 8.4(15) . . . . ?
C55 C50 C51 C52 1.0(14) . . . . ?
C56 C48 C49 C50 178.4(8) . . . . ?
C56 C48 N7 C55 -178.7(7) . . . . ?
C56 C48 N7 Y2 -4.0(10) . . . . ?
C58 C57 N8 C56 10.2(11) . . . . ?
C58 C57 N8 Y2 -172.4(5) . . . . ?
C59 C57 N8 C56 -111.8(8) . . . . ?
C59 C57 N8 Y2 65.6(8) . . . . ?
C60 C57 N8 C56 128.8(7) . . . . ?
C60 C57 N8 Y2 -53.8(9) . . . . ?
C62 C63 C64 C65 178.4(8) . . . . ?
C62 C63 C68 C67 -177.7(8) . . . . ?
C63 C64 C65 C66 -1.9(14) . . . . ?
C64 C63 C68 C67 0.8(13) . . . . ?
C64 C65 C66 C67 3.3(15) . . . . ?
C65 C66 C67 C68 -2.6(14) . . . . ?
C66 C67 C68 C63 0.5(13) . . . . ?
C68 C63 C64 C65 -0.2(13) . . . . ?
N1 C1 C2 C3 -0.3(9) . . . . ?
N1 C1 C9 N2 0.7(14) . . . . ?
N3 C14 C15 C16 0.9(11) . . . . ?
N3 C14 C22 N4 -1.2(14) . . . . ?
N5 C35 C36 C37 2.3(9) . . . . ?
N5 C35 C43 N6 -0.6(12) . . . . ?
N7 C48 C49 C50 -2.0(10) . . . . ?
N7 C48 C56 N8 1.4(13) . . . . ?
Y1 C28 C29 C30 -108.5(8) . . . . ?
Y1 C28 C29 C34 69.7(10) . . . . ?
Y1 C61 C62 Y2 -157(3) . . . . ?
Y2 C27 C28 Y1 -150(3) . . . . ?
Y2 C62 C63 C64 -120.1(8) . . . . ?
Y2 C62 C63 C68 58.5(10) . . . . ?

_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_111212c
_database_code_depnum_ccdc_archive 'CCDC 1899087'
loop_
_audit_author_name
_audit_author_address
'Zhijun Feng'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-02-23 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
_audit_creation_date             2019-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H51 N4 Si4 Yb'
_chemical_formula_sum            'C25 H51 N4 Si4 Yb'
_chemical_formula_weight         693.09
_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'
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           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                   18.1425(13)
_cell_length_b                   11.6936(8)
_cell_length_c                   17.2342(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.0750(10)
_cell_angle_gamma                90
_cell_volume                     3455.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.622
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.657
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.6899
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.623
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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                6723
_reflns_number_total             7948
_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       '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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.088
_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     322
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.036
_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)+(0.0290P)²+1.5637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0641
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.93853(17) 0.4825(2) 0.34967(18) 0.0454(6) Uani 1 1 d . . . . .
C2 C 1.00326(18) 0.5289(3) 0.4068(2) 0.0574(8) Uani 1 1 d . . . . .
H2 H 1.049532 0.491298 0.434570 0.069 Uiso 1 1 calc R . . . .
C3 C 0.98581(17) 0.6440(2) 0.41480(17) 0.0498(7) Uani 1 1 d . . . . .
C4 C 1.0265(2) 0.7351(3) 0.4630(2) 0.0651(9) Uani 1 1 d . . . . .
H4 H 1.076742 0.724528 0.499272 0.078 Uiso 1 1 calc R . . . .
C5 C 0.9913(2) 0.8394(3) 0.4558(2) 0.0691(9) Uani 1 1 d . . . . .
H5 H 1.018022 0.900167 0.487397 0.083 Uiso 1 1 calc R . . . .
C6 C 0.9160(2) 0.8564(3) 0.4018(2) 0.0681(9) Uani 1 1 d . . . . .
H6 H 0.893325 0.928340 0.398722 0.082 Uiso 1 1 calc R . . . .
C7 C 0.87411(19) 0.7696(3) 0.3528(2) 0.0596(8) Uani 1 1 d . . . . .
H7 H 0.824292 0.782106 0.316102 0.071 Uiso 1 1 calc R . . . .
C8 C 0.90954(16) 0.6616(2) 0.36051(16) 0.0434(6) Uani 1 1 d . . . . .
C9 C 0.92785(17) 0.3669(2) 0.32173(17) 0.0488(6) Uani 1 1 d . . . . .
H9 H 0.968439 0.315342 0.343182 0.059 Uiso 1 1 calc R . . . .
C10 C 0.85771(19) 0.2062(3) 0.2469(2) 0.0586(8) Uani 1 1 d . . . . .
C11 C 0.9353(3) 0.1434(3) 0.2683(3) 0.1026(15) Uani 1 1 d . . . . .
H11A H 0.967480 0.179262 0.240783 0.154 Uiso 1 1 calc GR . . . .
H11B H 0.926253 0.065141 0.251014 0.154 Uiso 1 1 calc GR . . . .
H11C H 0.961142 0.146308 0.326549 0.154 Uiso 1 1 calc GR . . . .
C12 C 0.8112(3) 0.1518(3) 0.2974(3) 0.0963(14) Uani 1 1 d . . . . .
H12A H 0.840284 0.158424 0.354805 0.145 Uiso 1 1 calc GR . . . .
H12B H 0.802170 0.072530 0.283043 0.145 Uiso 1 1 calc GR . . . .
H12C H 0.762167 0.190538 0.285987 0.145 Uiso 1 1 calc GR . . . .
C13 C 0.8129(3) 0.1959(4) 0.1574(2) 0.119(2) Uani 1 1 d . . . . .
H13A H 0.762541 0.230532 0.146212 0.178 Uiso 1 1 calc GR . . . .
H13B H 0.806662 0.116541 0.142278 0.178 Uiso 1 1 calc GR . . . .
H13C H 0.840771 0.233925 0.126100 0.178 Uiso 1 1 calc GR . . . .
C14 C 0.6434(2) 0.7266(4) 0.2530(2) 0.0822(11) Uani 1 1 d . . . . .
H14A H 0.616853 0.655802 0.253594 0.123 Uiso 1 1 calc GR . . . .
H14B H 0.610938 0.789292 0.257550 0.123 Uiso 1 1 calc GR . . . .
H14C H 0.691297 0.728349 0.298327 0.123 Uiso 1 1 calc GR . . . .
C15 C 0.5711(2) 0.7250(4) 0.0681(2) 0.0902(13) Uani 1 1 d . . . . .
H15A H 0.580043 0.739418 0.017100 0.135 Uiso 1 1 calc GR . . . .
H15B H 0.534182 0.779397 0.075191 0.135 Uiso 1 1 calc GR . . . .
H15C H 0.550910 0.649052 0.067696 0.135 Uiso 1 1 calc GR . . . .
C16 C 0.6997(3) 0.8887(3) 0.1488(3) 0.0984(14) Uani 1 1 d . . . . .
H16A H 0.748779 0.900395 0.191373 0.148 Uiso 1 1 calc GR . . . .
H16B H 0.662032 0.941864 0.155699 0.148 Uiso 1 1 calc GR . . . .
H16C H 0.706106 0.900604 0.096245 0.148 Uiso 1 1 calc GR . . . .
C17 C 0.7208(2) 0.6456(5) -0.0253(2) 0.1025(16) Uani 1 1 d . . . . .
H17A H 0.683806 0.584091 -0.036123 0.154 Uiso 1 1 calc GR . . . .
H17B H 0.752720 0.637850 -0.059773 0.154 Uiso 1 1 calc GR . . . .
H17C H 0.693549 0.717278 -0.036492 0.154 Uiso 1 1 calc GR . . . .
C18 C 0.8568(2) 0.7586(4) 0.1026(3) 0.0936(13) Uani 1 1 d . . . . .
H18A H 0.830333 0.830312 0.087214 0.140 Uiso 1 1 calc GR . . . .
H18B H 0.890122 0.745359 0.070189 0.140 Uiso 1 1 calc GR . . . .
H18C H 0.887617 0.760507 0.159673 0.140 Uiso 1 1 calc GR . . . .
C19 C 0.8393(3) 0.5038(3) 0.0975(3) 0.0816(13) Uani 1 1 d . . . . .
H19A H 0.878127 0.501855 0.150919 0.122 Uiso 1 1 calc GR . . . .
H19B H 0.864149 0.498427 0.056246 0.122 Uiso 1 1 calc GR . . . .
H19C H 0.804109 0.440649 0.091887 0.122 Uiso 1 1 calc GR . . . .
C20 C 0.6238(2) 0.3873(4) 0.0926(2) 0.0807(11) Uani 1 1 d . . . . .
H20A H 0.634198 0.466590 0.086065 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.580594 0.362515 0.046564 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.669037 0.342690 0.095718 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.5767(3) 0.2128(4) 0.1962(3) 0.1171(18) Uani 1 1 d . . . . .
H21A H 0.623641 0.168951 0.205968 0.176 Uiso 1 1 calc GR . . . .
H21B H 0.539006 0.189156 0.145290 0.176 Uiso 1 1 calc GR . . . .
H21C H 0.556108 0.200479 0.240200 0.176 Uiso 1 1 calc GR . . . .
C22 C 0.5063(2) 0.4473(5) 0.1741(3) 0.0957(13) Uani 1 1 d . . . . .
H22A H 0.488349 0.435057 0.220050 0.144 Uiso 1 1 calc GR . . . .
H22B H 0.467646 0.420363 0.124890 0.144 Uiso 1 1 calc GR . . . .
H22C H 0.514978 0.527529 0.168915 0.144 Uiso 1 1 calc GR . . . .
C23 C 0.5993(3) 0.4834(5) 0.3935(3) 0.119(2) Uani 1 1 d . . . . .
H23A H 0.598194 0.562412 0.378043 0.179 Uiso 1 1 calc GR . . . .
H23B H 0.606301 0.478061 0.451072 0.179 Uiso 1 1 calc GR . . . .
H23C H 0.551039 0.447561 0.362612 0.179 Uiso 1 1 calc GR . . . .
C24 C 0.7729(3) 0.4817(4) 0.4372(2) 0.0948(15) Uani 1 1 d . . . . .
H24A H 0.817278 0.440777 0.432830 0.142 Uiso 1 1 calc GR . . . .
H24B H 0.774394 0.482018 0.493382 0.142 Uiso 1 1 calc GR . . . .
H24C H 0.774170 0.558996 0.418832 0.142 Uiso 1 1 calc GR . . . .
C25 C 0.6836(4) 0.2627(4) 0.4128(3) 0.144(2) Uani 1 1 d . . . . .
H25A H 0.639769 0.220282 0.378415 0.216 Uiso 1 1 calc GR . . . .
H25B H 0.681255 0.265854 0.467618 0.216 Uiso 1 1 calc GR . . . .
H25C H 0.731050 0.225621 0.413512 0.216 Uiso 1 1 calc GR . . . .
N1 N 0.87958(13) 0.56150(19) 0.31982(13) 0.0434(5) Uani 1 1 d . . . . .
N2 N 0.86481(13) 0.33098(19) 0.26837(13) 0.0448(5) Uani 1 1 d . . . . .
N3 N 0.73293(12) 0.63772(19) 0.15256(13) 0.0442(5) Uani 1 1 d . . . . .
N4 N 0.67670(14) 0.4163(2) 0.27039(13) 0.0473(5) Uani 1 1 d . . . . .
Si1 Si 0.66523(5) 0.73897(7) 0.15488(5) 0.0561(2) Uani 1 1 d . . . . .
Si2 Si 0.78366(5) 0.64109(8) 0.08448(5) 0.0557(2) Uani 1 1 d . . . . .
Si3 Si 0.59898(5) 0.36800(8) 0.19052(6) 0.0627(2) Uani 1 1 d . . . . .
Si4 Si 0.68123(6) 0.41035(9) 0.37195(6) 0.0632(2) Uani 1 1 d . . . . .
Yb1 Yb 0.76881(2) 0.48844(2) 0.23108(2) 0.03978(5) 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(4) . ?
C1 C9 1.426(4) . ?
C1 N1 1.379(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.409(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.404(4) . ?
C8 N1 1.381(3) . ?
C9 H9 0.9300 . ?
C9 N2 1.282(3) . ?
C10 C11 1.522(5) . ?
C10 C12 1.534(5) . ?
C10 C13 1.495(5) . ?
C10 N2 1.501(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.864(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.873(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si1 1.874(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.863(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.864(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si2 1.870(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.896(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.869(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si3 1.860(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.854(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.873(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si4 1.860(5) . ?
N1 Yb1 2.258(2) . ?
N2 Yb1 2.471(2) . ?
N3 Si1 1.716(2) . ?
N3 Si2 1.712(2) . ?
N3 Yb1 2.174(2) . ?
N4 Si3 1.713(2) . ?
N4 Si4 1.727(2) . ?
N4 Yb1 2.169(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 127.3(3) . . ?
C2 C1 N1 112.3(2) . . ?
N1 C1 C9 120.4(3) . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.4(3) . . ?
C3 C2 H2 126.8 . . ?
C2 C3 C4 134.1(3) . . ?
C2 C3 C8 106.2(2) . . ?
C4 C3 C8 119.6(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.3 . . ?
C6 C7 C8 117.5(3) . . ?
C8 C7 H7 121.3 . . ?
C7 C8 C3 120.9(3) . . ?
N1 C8 C3 110.6(2) . . ?
N1 C8 C7 128.5(3) . . ?
C1 C9 H9 118.5 . . ?
N2 C9 C1 122.9(3) . . ?
N2 C9 H9 118.5 . . ?
C11 C10 C12 107.4(3) . . ?
C13 C10 C11 111.0(3) . . ?
C13 C10 C12 109.8(4) . . ?
C13 C10 N2 107.9(3) . . ?
N2 C10 C11 114.3(3) . . ?
N2 C10 C12 106.3(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
C1 N1 C8 104.5(2) . . ?
C1 N1 Yb1 114.14(17) . . ?
C8 N1 Yb1 141.25(18) . . ?
C9 N2 C10 118.7(2) . . ?
C9 N2 Yb1 109.27(18) . . ?
C10 N2 Yb1 131.61(18) . . ?
Si1 N3 Yb1 127.63(12) . . ?
Si2 N3 Si1 123.32(13) . . ?
Si2 N3 Yb1 109.05(11) . . ?
Si3 N4 Si4 123.75(14) . . ?
Si3 N4 Yb1 113.16(11) . . ?
Si4 N4 Yb1 123.09(12) . . ?
C14 Si1 C15 108.0(2) . . ?
C14 Si1 C16 107.3(2) . . ?
C15 Si1 C16 105.7(2) . . ?
N3 Si1 C14 109.47(15) . . ?
N3 Si1 C15 113.20(15) . . ?
N3 Si1 C16 112.88(17) . . ?
C17 Si2 C18 108.4(2) . . ?
C17 Si2 C19 105.8(2) . . ?
C18 Si2 C19 106.6(2) . . ?
N3 Si2 C17 114.13(15) . . ?
N3 Si2 C18 114.52(17) . . ?
N3 Si2 C19 106.75(15) . . ?
C21 Si3 C20 106.3(2) . . ?
C22 Si3 C20 105.7(2) . . ?
C22 Si3 C21 107.0(2) . . ?
N4 Si3 C20 107.67(14) . . ?
N4 Si3 C21 114.41(18) . . ?
N4 Si3 C22 115.09(18) . . ?
C23 Si4 C24 106.7(2) . . ?
C23 Si4 C25 105.8(3) . . ?
C25 Si4 C24 106.3(3) . . ?
N4 Si4 C23 114.14(19) . . ?
N4 Si4 C24 109.24(16) . . ?
N4 Si4 C25 114.11(18) . . ?
N1 Yb1 N2 73.15(7) . . ?
N3 Yb1 N1 97.87(8) . . ?
N3 Yb1 N2 143.37(8) . . ?
N4 Yb1 N1 122.81(8) . . ?
N4 Yb1 N2 100.27(8) . . ?
N4 Yb1 N3 113.72(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 179.2(4) . . . . ?
C1 C2 C3 C8 -0.2(4) . . . . ?
C1 C9 N2 C10 -176.4(3) . . . . ?
C1 C9 N2 Yb1 -2.8(3) . . . . ?
C2 C1 C9 N2 179.5(3) . . . . ?
C2 C1 N1 C8 0.0(3) . . . . ?
C2 C1 N1 Yb1 -176.6(2) . . . . ?
C2 C3 C4 C5 -179.7(4) . . . . ?
C2 C3 C8 C7 -179.4(3) . . . . ?
C2 C3 C8 N1 0.2(3) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C3 C8 N1 C1 -0.2(3) . . . . ?
C3 C8 N1 Yb1 175.0(2) . . . . ?
C4 C3 C8 C7 1.1(5) . . . . ?
C4 C3 C8 N1 -179.3(3) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C5 C6 C7 C8 1.4(5) . . . . ?
C6 C7 C8 C3 -1.6(5) . . . . ?
C6 C7 C8 N1 178.9(3) . . . . ?
C7 C8 N1 C1 179.4(3) . . . . ?
C7 C8 N1 Yb1 -5.4(5) . . . . ?
C8 C3 C4 C5 -0.4(5) . . . . ?
C9 C1 C2 C3 -179.0(3) . . . . ?
C9 C1 N1 C8 179.2(3) . . . . ?
C9 C1 N1 Yb1 2.5(3) . . . . ?
C11 C10 N2 C9 -20.1(4) . . . . ?
C11 C10 N2 Yb1 168.1(3) . . . . ?
C12 C10 N2 C9 98.2(3) . . . . ?
C12 C10 N2 Yb1 -73.6(3) . . . . ?
C13 C10 N2 C9 -144.1(4) . . . . ?
C13 C10 N2 Yb1 44.1(4) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N1 C1 C9 N2 0.4(5) . . . . ?
Si1 N3 Si2 C17 -56.1(3) . . . . ?
Si1 N3 Si2 C18 69.6(2) . . . . ?
Si1 N3 Si2 C19 -172.6(2) . . . . ?
Si2 N3 Si1 C14 -165.13(18) . . . . ?
Si2 N3 Si1 C15 74.3(2) . . . . ?
Si2 N3 Si1 C16 -45.7(2) . . . . ?
Si3 N4 Si4 C23 -56.6(3) . . . . ?
Si3 N4 Si4 C24 -175.9(2) . . . . ?
Si3 N4 Si4 C25 65.3(3) . . . . ?
Si4 N4 Si3 C20 -177.59(19) . . . . ?
Si4 N4 Si3 C21 -59.7(3) . . . . ?
Si4 N4 Si3 C22 64.8(3) . . . . ?
Yb1 N3 Si1 C14 14.9(2) . . . . ?
Yb1 N3 Si1 C15 -105.6(2) . . . . ?
Yb1 N3 Si1 C16 134.4(2) . . . . ?
Yb1 N3 Si2 C17 123.9(2) . . . . ?
Yb1 N3 Si2 C18 -110.42(18) . . . . ?
Yb1 N3 Si2 C19 7.3(2) . . . . ?
Yb1 N4 Si3 C20 3.3(2) . . . . ?
Yb1 N4 Si3 C21 121.2(2) . . . . ?
Yb1 N4 Si3 C22 -114.3(2) . . . . ?
Yb1 N4 Si4 C23 122.4(2) . . . . ?
Yb1 N4 Si4 C24 3.1(2) . . . . ?
Yb1 N4 Si4 C25 -115.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
