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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1a
_database_code_depnum_ccdc_archive 'CCDC 1568349'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H66 N3 O Si2 Y'
_chemical_formula_sum            'C37 H66 N3 O Si2 Y'
_chemical_formula_weight         714.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   23.3415(14)
_cell_length_b                   19.3496(11)
_cell_length_c                   21.0787(13)
_cell_angle_alpha                90
_cell_angle_beta                 116.3900(10)
_cell_angle_gamma                90
_cell_volume                     8528.1(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.8337
_exptl_absorpt_correction_T_min  0.8009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.1278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.683
_diffrn_reflns_theta_min         1.434
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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                8178
_reflns_number_total             19928
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         19928
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-Si4 \\sim C67'-Si4'
 with sigma of 0.02
 Si4-C68 \\sim Si4-C69 \\sim Si4-C70 \\sim Si4'-C68' \\sim Si4'-C69' \\sim
Si4'-C70'
 with sigma of 0.02
 C68'-C69' \\sim C69'-C70' \\sim C70'-C68'
 with sigma of 0.02
 C68-C69 \\sim C69-C70 \\sim C70-C68
 with sigma of 0.02
 C34-C35 \\sim C34-C35'
 with sigma of 0.02
 C35-C36 \\sim C35'-C36'
 with sigma of 0.02
 C36-C37 \\sim C36'-C37
 with sigma of 0.02
 C71-C72 \\sim C71-C72'
 with sigma of 0.02
 C72-C73 \\sim C72'-C73'
 with sigma of 0.02
3. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C68, C69, C70, C68', C69', C70'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C68 \\sim C69 \\sim C70 \\sim C68' \\sim C69' \\sim C70': within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C67')=Sof(H67C)=Sof(H67D)=Sof(C68')=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C69')=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70')=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(Si4')=1-FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=
 Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(Si4)=
 FVAR(1)
 Fixed Sof: H34A(0.5) H34B(0.5) H34C(0.5) H34D(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) C36'(0.5) H36A(0.5) H36B(0.5) H37C(0.5) H37D(0.5) H37A(0.5)
 H37B(0.5) H71A(0.5) H71B(0.5) H71C(0.5) H71D(0.5) C72(0.5) H72A(0.5) H72B(0.5)
 C73'(0.5) H73A(0.5) H73B(0.5) H0AC(0.5) H0AD(0.5) H0AA(0.5) H0AB(0.5)
 C35'(0.5) H35C(0.5) H35D(0.5) C36(0.5) H36C(0.5) H36D(0.5) C72'(0.5) H72C(0.5)
 H72D(0.5) C73(0.5) H73C(0.5) H73D(0.5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10), C39(H39), C47(H47)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C30(H30A,H30B), C34(H34A,
 H34B), C34(H34C,H34D), C35(H35A,H35B), C36'(H36A,H36B), C37(H37C,H37D),
 C37(H37A,H37B), C55(H55A,H55B), C56(H56A,H56B), C63(H63A,H63B), C67(H67A,H67B),
  C67'(H67C,H67D), C71(H71A,H71B), C71(H71C,H71D), C72(H72A,H72B), C73'(H73A,
 H73B), C0AA(H0AC,H0AD), C0AA(H0AA,H0AB), C35'(H35C,H35D), C36(H36C,H36D),
 C72'(H72C,H72D), C73(H73C,H73D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C22(H22), C23(H23), C42(H42), C43(H43),
 C44(H44), C52(H52), C59(H59), C60(H60)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C68'(H68D,H68E,H68F), C69'(H69D,H69E,
 H69F), C70'(H70D,H70E,H70F)
;
_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 0.5494(3) 0.7927(3) 0.5917(4) 0.173(3) Uani 1 1 d . . . . .
H1A H 0.571824 0.810791 0.566652 0.260 Uiso 1 1 calc GR . . . .
H1B H 0.567365 0.748818 0.612157 0.260 Uiso 1 1 calc GR . . . .
H1C H 0.553280 0.824239 0.628521 0.260 Uiso 1 1 calc GR . . . .
C2 C 0.4798(3) 0.7835(2) 0.5410(2) 0.0866(14) Uani 1 1 d . . . . .
H2 H 0.477909 0.749042 0.506084 0.104 Uiso 1 1 calc R . . . .
C3 C 0.4448(2) 0.7530(2) 0.5800(3) 0.1073(17) Uani 1 1 d . . . . .
H3A H 0.449409 0.783041 0.618258 0.161 Uiso 1 1 calc GR . . . .
H3B H 0.462417 0.708489 0.598558 0.161 Uiso 1 1 calc GR . . . .
H3C H 0.400232 0.748156 0.547943 0.161 Uiso 1 1 calc GR . . . .
C4 C 0.44986(19) 0.8492(2) 0.5002(2) 0.0667(11) Uani 1 1 d . . . . .
C5 C 0.4411(2) 0.9054(3) 0.5369(3) 0.0833(14) Uani 1 1 d . . . . .
H5 H 0.451146 0.900686 0.584597 0.100 Uiso 1 1 calc R . . . .
C6 C 0.4180(2) 0.9668(3) 0.5037(3) 0.0889(15) Uani 1 1 d . . . . .
H6 H 0.411597 1.003450 0.528383 0.107 Uiso 1 1 calc R . . . .
C7 C 0.4042(2) 0.9742(2) 0.4339(3) 0.0869(14) Uani 1 1 d . . . . .
H7 H 0.389834 1.016816 0.412322 0.104 Uiso 1 1 calc R . . . .
C8 C 0.41090(18) 0.9203(2) 0.3939(2) 0.0667(11) Uani 1 1 d . . . . .
C9 C 0.43269(17) 0.8570(2) 0.4277(2) 0.0572(10) Uani 1 1 d . . . . .
C10 C 0.3969(2) 0.9316(2) 0.3168(2) 0.0849(14) Uani 1 1 d . U . . .
H10 H 0.403281 0.887644 0.297785 0.102 Uiso 1 1 calc R . . . .
C11 C 0.4404(3) 0.9858(4) 0.3076(3) 0.161(3) Uani 1 1 d . U . . .
H11A H 0.430834 0.989161 0.258465 0.241 Uiso 1 1 calc GR . . . .
H11B H 0.484313 0.972346 0.334575 0.241 Uiso 1 1 calc GR . . . .
H11C H 0.433507 1.029795 0.324068 0.241 Uiso 1 1 calc GR . . . .
C12 C 0.3297(2) 0.9547(3) 0.2724(3) 0.141(2) Uani 1 1 d . . . . .
H12A H 0.300767 0.918322 0.269602 0.211 Uiso 1 1 calc GR . . . .
H12B H 0.324327 0.965820 0.225664 0.211 Uiso 1 1 calc GR . . . .
H12C H 0.320955 0.994885 0.293346 0.211 Uiso 1 1 calc GR . . . .
C13 C 0.54392(19) 0.8413(2) 0.4115(3) 0.1007(17) Uani 1 1 d . . . . .
H13A H 0.532574 0.877693 0.434745 0.151 Uiso 1 1 calc GR . . . .
H13B H 0.552951 0.860485 0.374966 0.151 Uiso 1 1 calc GR . . . .
H13C H 0.581111 0.817641 0.445432 0.151 Uiso 1 1 calc GR . . . .
C14 C 0.48829(19) 0.7902(2) 0.3788(2) 0.0626(11) Uani 1 1 d . . . . .
C15 C 0.49856(18) 0.7363(2) 0.3415(2) 0.0634(11) Uani 1 1 d . . . . .
H15 H 0.532843 0.742363 0.330814 0.076 Uiso 1 1 calc R . . . .
C16 C 0.46493(18) 0.6740(2) 0.31754(19) 0.0555(10) Uani 1 1 d . . . . .
C17 C 0.49277(19) 0.6256(2) 0.2812(2) 0.0713(12) Uani 1 1 d . . . . .
H17A H 0.516026 0.589099 0.313163 0.107 Uiso 1 1 calc GR . . . .
H17B H 0.521097 0.650989 0.267927 0.107 Uiso 1 1 calc GR . . . .
H17C H 0.458697 0.606153 0.239644 0.107 Uiso 1 1 calc GR . . . .
C18 C 0.38912(17) 0.58682(18) 0.31132(19) 0.0584(10) Uani 1 1 d . . . . .
H18A H 0.397406 0.568392 0.273400 0.070 Uiso 1 1 calc R . . . .
H18B H 0.343117 0.588402 0.294462 0.070 Uiso 1 1 calc R . . . .
C19 C 0.41748(18) 0.53821(19) 0.3741(2) 0.0632(11) Uani 1 1 d . . . . .
H19A H 0.413867 0.559480 0.413876 0.076 Uiso 1 1 calc R . . . .
H19B H 0.392357 0.496071 0.362413 0.076 Uiso 1 1 calc R . . . .
C20 C 0.5293(2) 0.6089(2) 0.4939(2) 0.0859(14) Uani 1 1 d . . . . .
H20A H 0.570463 0.619486 0.531925 0.129 Uiso 1 1 calc GR . . . .
H20B H 0.500624 0.595371 0.513107 0.129 Uiso 1 1 calc GR . . . .
H20C H 0.512693 0.648929 0.464543 0.129 Uiso 1 1 calc GR . . . .
C21 C 0.5359(2) 0.5510(2) 0.4507(2) 0.0649(11) Uani 1 1 d . . . . .
C22 C 0.5891(2) 0.5188(3) 0.4554(2) 0.0814(13) Uani 1 1 d . . . . .
H22 H 0.630859 0.528896 0.487971 0.098 Uiso 1 1 calc R . . . .
C23 C 0.5705(2) 0.4674(2) 0.4028(3) 0.0792(13) Uani 1 1 d . . . . .
H23 H 0.597780 0.437820 0.394409 0.095 Uiso 1 1 calc R . . . .
C24 C 0.5061(2) 0.4685(2) 0.3665(2) 0.0670(12) Uani 1 1 d . . . . .
C25 C 0.4617(2) 0.4243(2) 0.3073(2) 0.0994(16) Uani 1 1 d . . . . .
H25A H 0.435970 0.452919 0.267560 0.149 Uiso 1 1 calc GR . . . .
H25B H 0.434475 0.398986 0.322304 0.149 Uiso 1 1 calc GR . . . .
H25C H 0.485936 0.392543 0.293870 0.149 Uiso 1 1 calc GR . . . .
C26 C 0.2641(2) 0.7143(3) 0.2207(2) 0.0909(15) Uani 1 1 d . . . . .
H26A H 0.249175 0.667128 0.218395 0.109 Uiso 1 1 calc R . . . .
H26B H 0.228223 0.743627 0.214320 0.109 Uiso 1 1 calc R . . . .
C27 C 0.2012(3) 0.7419(3) 0.0593(3) 0.148(2) Uani 1 1 d . . . . .
H27A H 0.172565 0.703556 0.050286 0.222 Uiso 1 1 calc GR . . . .
H27B H 0.211693 0.747198 0.020353 0.222 Uiso 1 1 calc GR . . . .
H27C H 0.181043 0.783309 0.064496 0.222 Uiso 1 1 calc GR . . . .
C28 C 0.3132(2) 0.6481(2) 0.1226(2) 0.1106(18) Uani 1 1 d . . . . .
H28A H 0.354528 0.640515 0.161582 0.166 Uiso 1 1 calc GR . . . .
H28B H 0.317940 0.655723 0.080177 0.166 Uiso 1 1 calc GR . . . .
H28C H 0.286772 0.608239 0.116561 0.166 Uiso 1 1 calc GR . . . .
C29 C 0.3312(3) 0.7998(3) 0.1540(3) 0.150(2) Uani 1 1 d . . . . .
H29A H 0.314146 0.841237 0.164064 0.225 Uiso 1 1 calc GR . . . .
H29B H 0.336360 0.806215 0.111657 0.225 Uiso 1 1 calc GR . . . .
H29C H 0.372032 0.789747 0.192859 0.225 Uiso 1 1 calc GR . . . .
C30 C 0.31466(17) 0.65982(19) 0.41707(19) 0.0609(11) Uani 1 1 d . . . . .
H30A H 0.349767 0.627314 0.438149 0.073 Uiso 1 1 calc R . . . .
H30B H 0.317746 0.690013 0.455195 0.073 Uiso 1 1 calc R . . . .
C31 C 0.2379(2) 0.5324(2) 0.3382(3) 0.119(2) Uani 1 1 d . . . . .
H31A H 0.232138 0.548064 0.292488 0.179 Uiso 1 1 calc GR . . . .
H31B H 0.202484 0.503685 0.332722 0.179 Uiso 1 1 calc GR . . . .
H31C H 0.276865 0.506383 0.360315 0.179 Uiso 1 1 calc GR . . . .
C32 C 0.1691(2) 0.6620(2) 0.3467(2) 0.1029(16) Uani 1 1 d . . . . .
H32A H 0.172044 0.703101 0.373483 0.154 Uiso 1 1 calc GR . . . .
H32B H 0.132089 0.635952 0.341135 0.154 Uiso 1 1 calc GR . . . .
H32C H 0.165364 0.674383 0.300968 0.154 Uiso 1 1 calc GR . . . .
C33 C 0.2357(2) 0.5726(2) 0.4738(2) 0.1045(17) Uani 1 1 d . . . . .
H33A H 0.268022 0.538107 0.495966 0.157 Uiso 1 1 calc GR . . . .
H33B H 0.194198 0.552240 0.459038 0.157 Uiso 1 1 calc GR . . . .
H33C H 0.241411 0.609208 0.506836 0.157 Uiso 1 1 calc GR . . . .
C34 C 0.2100(2) 0.8424(2) 0.2977(2) 0.0905(15) Uani 1 1 d D . . . .
H34A H 0.184364 0.803288 0.271534 0.109 Uiso 0.5 1 calc R . P A 1
H34B H 0.215822 0.873206 0.264755 0.109 Uiso 0.5 1 calc R . P A 1
H34C H 0.178008 0.806335 0.286046 0.109 Uiso 0.5 1 calc R . P B 2
H34D H 0.213117 0.855803 0.255020 0.109 Uiso 0.5 1 calc R . P B 2
C35 C 0.1775(10) 0.8799(12) 0.3360(11) 0.127(11) Uani 0.5 1 d D . P C 1
H35A H 0.150262 0.849107 0.346766 0.152 Uiso 0.5 1 calc R . P C 1
H35B H 0.152418 0.918712 0.308518 0.152 Uiso 0.5 1 calc R . P C 1
C36' C 0.2154(7) 0.8754(9) 0.4062(9) 0.084(5) Uani 0.5 1 d D . P C 2
H36A H 0.220837 0.912085 0.439821 0.101 Uiso 0.5 1 calc R . P C 2
H36B H 0.185395 0.841562 0.407961 0.101 Uiso 0.5 1 calc R . P C 2
C37 C 0.2775(2) 0.8430(2) 0.4200(2) 0.0873(14) Uani 1 1 d D . . . .
H37C H 0.311948 0.876388 0.440462 0.105 Uiso 0.5 1 calc R . P C 2
H37D H 0.286630 0.804488 0.452530 0.105 Uiso 0.5 1 calc R . P C 2
H37A H 0.321468 0.855532 0.450912 0.105 Uiso 0.5 1 calc R . P C 1
H37B H 0.264151 0.807296 0.442860 0.105 Uiso 0.5 1 calc R . P C 1
C38 C 0.0729(3) 0.0321(3) 0.1487(3) 0.163(3) Uani 1 1 d . . . . .
H38A H 0.051785 -0.007256 0.120098 0.245 Uiso 1 1 calc GR . . . .
H38B H 0.042202 0.067992 0.141255 0.245 Uiso 1 1 calc GR . . . .
H38C H 0.092658 0.018970 0.197729 0.245 Uiso 1 1 calc GR . . . .
C39 C 0.1225(2) 0.0576(2) 0.1286(3) 0.0881(15) Uani 1 1 d . . . . .
H39 H 0.141306 0.099180 0.156787 0.106 Uiso 1 1 calc R . . . .
C40 C 0.1754(2) 0.0024(3) 0.1521(3) 0.158(3) Uani 1 1 d . . . . .
H40A H 0.195258 -0.001340 0.202832 0.238 Uiso 1 1 calc GR . . . .
H40B H 0.206825 0.015416 0.136671 0.238 Uiso 1 1 calc GR . . . .
H40C H 0.157008 -0.041303 0.131605 0.238 Uiso 1 1 calc GR . . . .
C41 C 0.09677(18) 0.0779(2) 0.0514(2) 0.0658(11) Uani 1 1 d . . . . .
C42 C 0.1035(2) 0.0352(2) 0.0027(3) 0.0913(16) Uani 1 1 d . . . . .
H42 H 0.123963 -0.007133 0.017831 0.110 Uiso 1 1 calc R . . . .
C43 C 0.0811(2) 0.0530(3) -0.0666(3) 0.0996(17) Uani 1 1 d . . . . .
H43 H 0.087147 0.023376 -0.097847 0.120 Uiso 1 1 calc R . . . .
C44 C 0.0499(2) 0.1140(3) -0.0904(2) 0.0880(14) Uani 1 1 d . . . . .
H44 H 0.034377 0.125402 -0.137996 0.106 Uiso 1 1 calc R . . . .
C45 C 0.04067(18) 0.1598(2) -0.0446(2) 0.0649(11) Uani 1 1 d . . . . .
C46 C 0.06543(17) 0.1420(2) 0.0274(2) 0.0571(10) Uani 1 1 d . . . . .
C47 C 0.0035(2) 0.2262(2) -0.0740(2) 0.0742(12) Uani 1 1 d . . . . .
H47 H -0.002250 0.248993 -0.035706 0.089 Uiso 1 1 calc R . . . .
C48 C 0.0403(2) 0.2752(2) -0.0987(2) 0.1012(16) Uani 1 1 d . . . . .
H48A H 0.082030 0.283317 -0.060683 0.152 Uiso 1 1 calc GR . . . .
H48B H 0.017675 0.318249 -0.113042 0.152 Uiso 1 1 calc GR . . . .
H48C H 0.044481 0.255089 -0.138092 0.152 Uiso 1 1 calc GR . . . .
C49 C -0.0633(2) 0.2121(3) -0.1350(3) 0.1137(18) Uani 1 1 d . . . . .
H49A H -0.058859 0.190484 -0.173563 0.171 Uiso 1 1 calc GR . . . .
H49B H -0.085921 0.255021 -0.150814 0.171 Uiso 1 1 calc GR . . . .
H49C H -0.086720 0.182182 -0.118651 0.171 Uiso 1 1 calc GR . . . .
C50 C -0.04664(18) 0.1431(2) 0.0434(2) 0.0850(14) Uani 1 1 d . . . . .
H50A H -0.074674 0.162658 -0.001729 0.127 Uiso 1 1 calc GR . . . .
H50B H -0.070185 0.134363 0.070028 0.127 Uiso 1 1 calc GR . . . .
H50C H -0.029198 0.100519 0.036229 0.127 Uiso 1 1 calc GR . . . .
C51 C 0.00750(19) 0.1935(2) 0.0838(2) 0.0598(11) Uani 1 1 d . . . . .
C52 C -0.00417(18) 0.2406(2) 0.1264(2) 0.0642(11) Uani 1 1 d . . . . .
H52 H -0.039320 0.230227 0.134418 0.077 Uiso 1 1 calc R . . . .
C53 C 0.02821(19) 0.3011(2) 0.1592(2) 0.0593(11) Uani 1 1 d . . . . .
C54 C -0.0022(2) 0.3408(2) 0.1987(2) 0.0857(14) Uani 1 1 d . . . . .
H54A H 0.030616 0.357926 0.242568 0.129 Uiso 1 1 calc GR . . . .
H54B H -0.030096 0.310621 0.208363 0.129 Uiso 1 1 calc GR . . . .
H54C H -0.026454 0.378870 0.170242 0.129 Uiso 1 1 calc GR . . . .
C55 C 0.10567(19) 0.3919(2) 0.1822(2) 0.0673(11) Uani 1 1 d . . . . .
H55A H 0.151786 0.390646 0.200065 0.081 Uiso 1 1 calc R . . . .
H55B H 0.096486 0.402537 0.221729 0.081 Uiso 1 1 calc R . . . .
C56 C 0.0791(2) 0.4494(2) 0.1277(2) 0.0736(12) Uani 1 1 d . . . . .
H56A H 0.104205 0.490811 0.147293 0.088 Uiso 1 1 calc R . . . .
H56B H 0.084484 0.436386 0.086289 0.088 Uiso 1 1 calc R . . . .
C57 C 0.0308(2) 0.5446(2) 0.2073(3) 0.1165(19) Uani 1 1 d . . . . .
H57A H 0.005319 0.572800 0.222398 0.175 Uiso 1 1 calc GR . . . .
H57B H 0.060748 0.573153 0.199599 0.175 Uiso 1 1 calc GR . . . .
H57C H 0.053630 0.510928 0.243198 0.175 Uiso 1 1 calc GR . . . .
C58 C -0.0111(3) 0.5090(2) 0.1409(3) 0.0795(13) Uani 1 1 d . . . . .
C59 C -0.0751(3) 0.5108(3) 0.1020(3) 0.0979(16) Uani 1 1 d . . . . .
H59 H -0.103383 0.536156 0.113019 0.118 Uiso 1 1 calc R . . . .
C60 C -0.0923(2) 0.4684(3) 0.0423(3) 0.0942(15) Uani 1 1 d . . . . .
H60 H -0.133636 0.460435 0.007326 0.113 Uiso 1 1 calc R . . . .
C61 C -0.0379(2) 0.4412(2) 0.0449(3) 0.0720(12) Uani 1 1 d . . . . .
C62 C -0.0288(2) 0.3940(2) -0.0052(2) 0.0930(15) Uani 1 1 d . . . . .
H62A H -0.069627 0.382605 -0.043323 0.140 Uiso 1 1 calc GR . . . .
H62B H -0.007991 0.352479 0.019082 0.140 Uiso 1 1 calc GR . . . .
H62C H -0.002796 0.416249 -0.023945 0.140 Uiso 1 1 calc GR . . . .
C63 C 0.18293(17) 0.34516(18) 0.07194(19) 0.0610(11) Uani 1 1 d . . . . .
H63A H 0.180253 0.323253 0.029320 0.073 Uiso 1 1 calc R . . . .
H63B H 0.148960 0.379273 0.056593 0.073 Uiso 1 1 calc R . . . .
C64 C 0.3273(2) 0.3339(2) 0.1549(3) 0.1069(17) Uani 1 1 d . . . . .
H64A H 0.325490 0.314228 0.195815 0.160 Uiso 1 1 calc GR . . . .
H64B H 0.366497 0.359214 0.169400 0.160 Uiso 1 1 calc GR . . . .
H64C H 0.325495 0.297685 0.123012 0.160 Uiso 1 1 calc GR . . . .
C65 C 0.2596(2) 0.4578(3) 0.1762(3) 0.122(2) Uani 1 1 d . . . . .
H65A H 0.223418 0.488136 0.154776 0.183 Uiso 1 1 calc GR . . . .
H65B H 0.298302 0.484382 0.192907 0.183 Uiso 1 1 calc GR . . . .
H65C H 0.257876 0.434007 0.215256 0.183 Uiso 1 1 calc GR . . . .
C66 C 0.2747(3) 0.4430(3) 0.0425(3) 0.125(2) Uani 1 1 d . . . . .
H66A H 0.271990 0.412322 0.005521 0.188 Uiso 1 1 calc GR . . . .
H66B H 0.316877 0.462573 0.065308 0.188 Uiso 1 1 calc GR . . . .
H66C H 0.243848 0.479399 0.022660 0.188 Uiso 1 1 calc GR . . . .
C67 C 0.2347(14) 0.2624(13) 0.2639(10) 0.068(6) Uani 0.514(6) 1 d D . P D 1
H67A H 0.276642 0.253837 0.266509 0.082 Uiso 0.514(6) 1 calc R . P D 1
H67B H 0.234991 0.309423 0.279960 0.082 Uiso 0.514(6) 1 calc R . P D 1
C68 C 0.2737(9) 0.2446(12) 0.4181(9) 0.190(8) Uani 0.514(6) 1 d D U P D 1
H68A H 0.246994 0.251317 0.441453 0.285 Uiso 0.514(6) 1 calc GR . P D 1
H68B H 0.290016 0.288406 0.412121 0.285 Uiso 0.514(6) 1 calc GR . P D 1
H68C H 0.308773 0.214821 0.446299 0.285 Uiso 0.514(6) 1 calc GR . P D 1
C69 C 0.1420(6) 0.1969(10) 0.3167(13) 0.218(9) Uani 0.514(6) 1 d D U P D 1
H69A H 0.140248 0.165279 0.350934 0.327 Uiso 0.514(6) 1 calc GR . P D 1
H69B H 0.115170 0.180292 0.269870 0.327 Uiso 0.514(6) 1 calc GR . P D 1
H69C H 0.127189 0.241538 0.322989 0.327 Uiso 0.514(6) 1 calc GR . P D 1
C70 C 0.2577(5) 0.1168(4) 0.3340(5) 0.137(5) Uani 0.514(6) 1 d D U P D 1
H70A H 0.260808 0.094236 0.375952 0.205 Uiso 0.514(6) 1 calc GR . P D 1
H70B H 0.299327 0.119530 0.335479 0.205 Uiso 0.514(6) 1 calc GR . P D 1
H70C H 0.229646 0.090972 0.293036 0.205 Uiso 0.514(6) 1 calc GR . P D 1
C67' C 0.2224(13) 0.2467(13) 0.2497(9) 0.065(6) Uani 0.486(6) 1 d D . P D 2
H67C H 0.248538 0.207533 0.250137 0.078 Uiso 0.486(6) 1 calc R . P D 2
H67D H 0.250054 0.286603 0.258789 0.078 Uiso 0.486(6) 1 calc R . P D 2
C68' C 0.1745(5) 0.3087(6) 0.3520(5) 0.155(7) Uani 0.486(6) 1 d D U P D 2
H68D H 0.130974 0.310103 0.316037 0.232 Uiso 0.486(6) 1 calc GR . P D 2
H68E H 0.195349 0.351377 0.351974 0.232 Uiso 0.486(6) 1 calc GR . P D 2
H68F H 0.175062 0.302028 0.397434 0.232 Uiso 0.486(6) 1 calc GR . P D 2
C69' C 0.2906(8) 0.2172(11) 0.4171(9) 0.156(6) Uani 0.486(6) 1 d D U P D 2
H69D H 0.279535 0.210586 0.455371 0.233 Uiso 0.486(6) 1 calc GR . P D 2
H69E H 0.320005 0.255090 0.427848 0.233 Uiso 0.486(6) 1 calc GR . P D 2
H69F H 0.310299 0.175905 0.410626 0.233 Uiso 0.486(6) 1 calc GR . P D 2
C70' C 0.1622(9) 0.1591(8) 0.3149(16) 0.240(11) Uani 0.486(6) 1 d D U P D 2
H70D H 0.155606 0.149027 0.355822 0.360 Uiso 0.486(6) 1 calc GR . P D 2
H70E H 0.181365 0.119971 0.303949 0.360 Uiso 0.486(6) 1 calc GR . P D 2
H70F H 0.121783 0.169142 0.275420 0.360 Uiso 0.486(6) 1 calc GR . P D 2
C71 C 0.2226(2) 0.1733(2) 0.0419(2) 0.0759(13) Uani 1 1 d D . . . .
H71A H 0.235633 0.215523 0.026997 0.091 Uiso 0.5 1 calc R . P E 1
H71B H 0.179573 0.161533 0.007397 0.091 Uiso 0.5 1 calc R . P E 1
H71C H 0.218044 0.218300 0.019754 0.091 Uiso 0.5 1 calc R . P F 2
H71D H 0.185776 0.145477 0.012454 0.091 Uiso 0.5 1 calc R . P F 2
C72 C 0.2676(8) 0.1164(10) 0.0502(9) 0.087(6) Uani 0.5 1 d D . P G 1
H72A H 0.246704 0.071787 0.043222 0.105 Uiso 0.5 1 calc R . P G 1
H72B H 0.286004 0.121097 0.017202 0.105 Uiso 0.5 1 calc R . P G 1
C73' C 0.3077(15) 0.100(2) 0.1161(13) 0.133(14) Uani 0.5 1 d D . P G 2
H73A H 0.353989 0.096335 0.137515 0.160 Uiso 0.5 1 calc R . P G 2
H73B H 0.289260 0.054166 0.109356 0.160 Uiso 0.5 1 calc R . P G 2
C0AA C 0.2846(2) 0.1476(3) 0.1627(3) 0.0936(15) Uani 1 1 d . . . . .
H0AC H 0.276204 0.119702 0.195881 0.112 Uiso 0.5 1 calc R . P G 2
H0AD H 0.316892 0.181768 0.189017 0.112 Uiso 0.5 1 calc R . P G 2
H0AA H 0.310882 0.180002 0.199182 0.112 Uiso 0.5 1 calc R . P G 1
H0AB H 0.274507 0.108776 0.185054 0.112 Uiso 0.5 1 calc R . P G 1
N1 N 0.43611(14) 0.79838(15) 0.38801(15) 0.0533(8) Uani 1 1 d . . . . .
N2 N 0.41441(13) 0.65745(15) 0.32712(14) 0.0496(8) Uani 1 1 d . . . . .
N3 N 0.48424(16) 0.52015(16) 0.39603(17) 0.0585(8) Uani 1 1 d . . . . .
N4 N 0.06184(13) 0.19029(15) 0.07702(15) 0.0530(8) Uani 1 1 d . . . . .
N5 N 0.07982(14) 0.32286(16) 0.15486(15) 0.0546(8) Uani 1 1 d . . . . .
N6 N 0.01222(18) 0.46575(16) 0.10551(19) 0.0663(9) Uani 1 1 d . . . . .
O1 O 0.27147(12) 0.81910(13) 0.35185(14) 0.0651(7) Uani 1 1 d . . . . .
O2 O 0.22615(12) 0.18109(13) 0.11204(14) 0.0657(7) Uani 1 1 d . . . . .
Si1 Si 0.27489(7) 0.72594(8) 0.14125(7) 0.0858(4) Uani 1 1 d . . . . .
Si2 Si 0.24222(6) 0.60851(6) 0.39447(7) 0.0691(3) Uani 1 1 d . . . . .
Si3 Si 0.25797(6) 0.39365(6) 0.10939(7) 0.0778(4) Uani 1 1 d . . . . .
Si4 Si 0.2258(4) 0.2040(3) 0.3292(4) 0.0889(16) Uani 0.514(6) 1 d D . P D 1
Si4' Si 0.2167(4) 0.2365(4) 0.3339(4) 0.109(2) Uani 0.486(6) 1 d D . P D 2
Y1 Y 0.34124(2) 0.73099(2) 0.34106(2) 0.04903(12) Uani 1 1 d . . . . .
Y2 Y 0.15484(2) 0.25792(2) 0.13436(2) 0.05004(12) Uani 1 1 d . . . . .
C35' C 0.1934(10) 0.9040(9) 0.3308(9) 0.092(7) Uani 0.5 1 d D . P C 2
H35C H 0.147903 0.913919 0.307868 0.111 Uiso 0.5 1 calc R . P C 2
H35D H 0.217115 0.944948 0.330335 0.111 Uiso 0.5 1 calc R . P C 2
C36 C 0.2350(7) 0.9043(7) 0.4037(13) 0.105(7) Uani 0.5 1 d D . P C 1
H36C H 0.254796 0.945036 0.395206 0.126 Uiso 0.5 1 calc R . P C 1
H36D H 0.223052 0.913740 0.441430 0.126 Uiso 0.5 1 calc R . P C 1
C72' C 0.2828(11) 0.1390(13) 0.0486(15) 0.152(15) Uani 0.5 1 d D . P G 2
H72C H 0.273671 0.107992 0.009106 0.182 Uiso 0.5 1 calc R . P G 2
H72D H 0.313647 0.173214 0.049772 0.182 Uiso 0.5 1 calc R . P G 2
C73 C 0.3165(12) 0.1251(19) 0.1240(12) 0.117(11) Uani 0.5 1 d D . P G 1
H73C H 0.338125 0.081658 0.142691 0.140 Uiso 0.5 1 calc R . P G 1
H73D H 0.348116 0.159003 0.126471 0.140 Uiso 0.5 1 calc R . P G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.505(6) . ?
C2 H2 0.9800 . ?
C2 C3 1.514(6) . ?
C2 C4 1.520(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.401(5) . ?
C4 C9 1.405(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(6) . ?
C8 C9 1.393(5) . ?
C8 C10 1.525(6) . ?
C9 N1 1.433(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.531(6) . ?
C10 C12 1.493(6) . ?
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 . ?
C13 C14 1.531(5) . ?
C14 C15 1.389(5) . ?
C14 N1 1.325(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(5) . ?
C16 C17 1.527(5) . ?
C16 N2 1.321(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.516(5) . ?
C18 N2 1.467(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N3 1.458(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.494(5) . ?
C21 C22 1.352(5) . ?
C21 N3 1.380(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.408(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.350(5) . ?
C24 C25 1.488(5) . ?
C24 N3 1.388(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Si1 1.815(4) . ?
C26 Y1 2.392(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si1 1.843(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si1 1.881(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 Si1 1.879(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 Si2 1.832(4) . ?
C30 Y1 2.394(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si2 1.865(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 Si2 1.863(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si2 1.878(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 C35 1.516(13) . ?
C34 O1 1.452(4) . ?
C34 C35' 1.516(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.535(15) . ?
C36' H36A 0.9700 . ?
C36' H36B 0.9700 . ?
C36' C37 1.487(11) . ?
C36' C35' 1.541(14) . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 O1 1.454(4) . ?
C37 C36 1.485(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.483(6) . ?
C39 H39 0.9800 . ?
C39 C40 1.538(6) . ?
C39 C41 1.515(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.378(6) . ?
C41 C46 1.414(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.360(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.361(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.394(5) . ?
C45 C46 1.407(5) . ?
C45 C47 1.520(5) . ?
C46 N4 1.432(4) . ?
C47 H47 0.9800 . ?
C47 C48 1.519(6) . ?
C47 C49 1.542(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.522(5) . ?
C51 C52 1.389(5) . ?
C51 N4 1.340(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.398(5) . ?
C53 C54 1.522(5) . ?
C53 N5 1.318(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.520(5) . ?
C55 N5 1.473(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N6 1.451(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.474(6) . ?
C58 C59 1.349(6) . ?
C58 N6 1.383(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.403(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.354(6) . ?
C61 C62 1.482(5) . ?
C61 N6 1.378(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 Si3 1.828(4) . ?
C63 Y2 2.404(3) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 Si3 1.869(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 Si3 1.865(4) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 Si3 1.882(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 Si4 1.862(13) . ?
C67 Y2 2.53(2) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 Si4 1.875(12) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 Si4 1.860(11) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 Si4 1.829(9) . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C67' Si4' 1.847(13) . ?
C67' Y2 2.24(2) . ?
C68' H68D 0.9600 . ?
C68' H68E 0.9600 . ?
C68' H68F 0.9600 . ?
C68' Si4' 1.845(10) . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
C69' Si4' 1.872(11) . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C70' Si4' 1.889(13) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C71 H71D 0.9700 . ?
C71 C72 1.477(12) . ?
C71 O2 1.452(4) . ?
C71 C72' 1.503(13) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.475(18) . ?
C73' H73A 0.9700 . ?
C73' H73B 0.9700 . ?
C73' C0AA 1.60(3) . ?
C73' C72' 1.481(19) . ?
C0AA H0AC 0.9700 . ?
C0AA H0AD 0.9700 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA O2 1.458(4) . ?
C0AA C73 1.40(3) . ?
N1 Y1 2.374(3) . ?
N2 Y1 2.340(3) . ?
N4 Y2 2.357(3) . ?
N5 Y2 2.346(3) . ?
O1 Y1 2.437(2) . ?
O2 Y2 2.429(2) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
C72' H72C 0.9700 . ?
C72' H72D 0.9700 . ?
C73 H73C 0.9700 . ?
C73 H73D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 106.7 . . ?
C1 C2 C3 109.5(4) . . ?
C1 C2 C4 112.5(4) . . ?
C3 C2 H2 106.7 . . ?
C3 C2 C4 114.2(4) . . ?
C4 C2 H2 106.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 118.6(4) . . ?
C5 C4 C9 118.4(4) . . ?
C9 C4 C2 122.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.5(5) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C9 117.5(4) . . ?
C7 C8 C10 120.6(4) . . ?
C9 C8 C10 121.9(4) . . ?
C4 C9 N1 119.1(4) . . ?
C8 C9 C4 120.9(4) . . ?
C8 C9 N1 120.0(4) . . ?
C8 C10 H10 108.2 . . ?
C8 C10 C11 113.2(4) . . ?
C11 C10 H10 108.2 . . ?
C12 C10 C8 112.3(4) . . ?
C12 C10 H10 108.2 . . ?
C12 C10 C11 106.7(4) . . ?
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 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 114.5(4) . . ?
N1 C14 C13 120.5(4) . . ?
N1 C14 C15 125.0(4) . . ?
C14 C15 H15 115.2 . . ?
C14 C15 C16 129.6(3) . . ?
C16 C15 H15 115.2 . . ?
C15 C16 C17 114.4(3) . . ?
N2 C16 C15 123.2(3) . . ?
N2 C16 C17 122.4(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
N2 C18 C19 113.8(3) . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N3 C19 C18 114.6(3) . . ?
N3 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 129.8(5) . . ?
C22 C21 N3 107.2(4) . . ?
N3 C21 C20 123.0(4) . . ?
C21 C22 H22 125.8 . . ?
C21 C22 C23 108.4(4) . . ?
C23 C22 H22 125.8 . . ?
C22 C23 H23 125.9 . . ?
C24 C23 C22 108.1(4) . . ?
C24 C23 H23 125.9 . . ?
C23 C24 C25 130.6(4) . . ?
C23 C24 N3 107.2(4) . . ?
N3 C24 C25 122.1(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 106.0 . . ?
Si1 C26 H26A 105.3 . . ?
Si1 C26 H26B 105.3 . . ?
Si1 C26 Y1 127.9(2) . . ?
Y1 C26 H26A 105.3 . . ?
Y1 C26 H26B 105.3 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H30A C30 H30B 105.9 . . ?
Si2 C30 H30A 105.2 . . ?
Si2 C30 H30B 105.2 . . ?
Si2 C30 Y1 128.43(18) . . ?
Y1 C30 H30A 105.2 . . ?
Y1 C30 H30B 105.2 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H34A C34 H34B 108.6 . . ?
H34C C34 H34D 108.9 . . ?
C35 C34 H34A 110.4 . . ?
C35 C34 H34B 110.4 . . ?
O1 C34 H34A 110.4 . . ?
O1 C34 H34B 110.4 . . ?
O1 C34 H34C 110.9 . . ?
O1 C34 H34D 110.9 . . ?
O1 C34 C35 106.4(9) . . ?
O1 C34 C35' 104.4(8) . . ?
C35' C34 H34C 110.9 . . ?
C35' C34 H34D 110.9 . . ?
C34 C35 H35A 111.4 . . ?
C34 C35 H35B 111.4 . . ?
C34 C35 C36 101.8(15) . . ?
H35A C35 H35B 109.3 . . ?
C36 C35 H35A 111.4 . . ?
C36 C35 H35B 111.4 . . ?
H36A C36' H36B 109.3 . . ?
C37 C36' H36A 111.5 . . ?
C37 C36' H36B 111.5 . . ?
C37 C36' C35' 101.6(11) . . ?
C35' C36' H36A 111.5 . . ?
C35' C36' H36B 111.5 . . ?
C36' C37 H37C 110.4 . . ?
C36' C37 H37D 110.4 . . ?
H37C C37 H37D 108.6 . . ?
H37A C37 H37B 108.8 . . ?
O1 C37 C36' 106.5(8) . . ?
O1 C37 H37C 110.4 . . ?
O1 C37 H37D 110.4 . . ?
O1 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
O1 C37 C36 105.3(10) . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C38 C39 H39 107.2 . . ?
C38 C39 C40 107.0(4) . . ?
C38 C39 C41 113.9(4) . . ?
C40 C39 H39 107.2 . . ?
C41 C39 H39 107.2 . . ?
C41 C39 C40 113.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C39 121.5(4) . . ?
C42 C41 C46 118.2(4) . . ?
C46 C41 C39 120.3(4) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 122.1(5) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 118.4(4) . . ?
C44 C45 C47 119.4(4) . . ?
C46 C45 C47 122.2(4) . . ?
C41 C46 N4 120.1(4) . . ?
C45 C46 C41 119.9(4) . . ?
C45 C46 N4 119.9(3) . . ?
C45 C47 H47 107.9 . . ?
C45 C47 C49 111.9(4) . . ?
C48 C47 C45 111.1(4) . . ?
C48 C47 H47 107.9 . . ?
C48 C47 C49 109.9(4) . . ?
C49 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C52 C51 C50 115.5(4) . . ?
N4 C51 C50 120.0(4) . . ?
N4 C51 C52 124.5(4) . . ?
C51 C52 H52 114.7 . . ?
C51 C52 C53 130.6(4) . . ?
C53 C52 H52 114.7 . . ?
C52 C53 C54 114.3(4) . . ?
N5 C53 C52 122.9(4) . . ?
N5 C53 C54 122.7(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
N5 C55 H55A 108.7 . . ?
N5 C55 H55B 108.7 . . ?
N5 C55 C56 114.2(3) . . ?
C55 C56 H56A 108.5 . . ?
C55 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
N6 C56 C55 115.0(3) . . ?
N6 C56 H56A 108.5 . . ?
N6 C56 H56B 108.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C59 C58 C57 130.8(5) . . ?
C59 C58 N6 106.5(5) . . ?
N6 C58 C57 122.8(5) . . ?
C58 C59 H59 125.4 . . ?
C58 C59 C60 109.1(5) . . ?
C60 C59 H59 125.4 . . ?
C59 C60 H60 126.2 . . ?
C61 C60 C59 107.6(5) . . ?
C61 C60 H60 126.2 . . ?
C60 C61 C62 129.9(5) . . ?
C60 C61 N6 107.3(4) . . ?
N6 C61 C62 122.8(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 106.4 . . ?
Si3 C63 H63A 106.2 . . ?
Si3 C63 H63B 106.2 . . ?
Si3 C63 Y2 124.49(18) . . ?
Y2 C63 H63A 106.2 . . ?
Y2 C63 H63B 106.2 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si3 C64 H64A 109.5 . . ?
Si3 C64 H64B 109.5 . . ?
Si3 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si3 C66 H66A 109.5 . . ?
Si3 C66 H66B 109.5 . . ?
Si3 C66 H66C 109.5 . . ?
H67A C67 H67B 106.9 . . ?
Si4 C67 H67A 107.2 . . ?
Si4 C67 H67B 107.2 . . ?
Si4 C67 Y2 120.4(12) . . ?
Y2 C67 H67A 107.2 . . ?
Y2 C67 H67B 107.2 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si4 C68 H68A 109.5 . . ?
Si4 C68 H68B 109.5 . . ?
Si4 C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si4 C69 H69A 109.5 . . ?
Si4 C69 H69B 109.5 . . ?
Si4 C69 H69C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si4 C70 H70A 109.5 . . ?
Si4 C70 H70B 109.5 . . ?
Si4 C70 H70C 109.5 . . ?
H67C C67' H67D 105.0 . . ?
Si4' C67' H67C 102.8 . . ?
Si4' C67' H67D 102.8 . . ?
Si4' C67' Y2 137.3(15) . . ?
Y2 C67' H67C 102.8 . . ?
Y2 C67' H67D 102.8 . . ?
H68D C68' H68E 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
Si4' C68' H68D 109.5 . . ?
Si4' C68' H68E 109.5 . . ?
Si4' C68' H68F 109.5 . . ?
H69D C69' H69E 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
Si4' C69' H69D 109.5 . . ?
Si4' C69' H69E 109.5 . . ?
Si4' C69' H69F 109.5 . . ?
H70D C70' H70E 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
Si4' C70' H70D 109.5 . . ?
Si4' C70' H70E 109.5 . . ?
Si4' C70' H70F 109.5 . . ?
H71A C71 H71B 109.0 . . ?
H71C C71 H71D 108.3 . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
O2 C71 H71A 111.0 . . ?
O2 C71 H71B 111.0 . . ?
O2 C71 H71C 109.9 . . ?
O2 C71 H71D 109.9 . . ?
O2 C71 C72 103.9(7) . . ?
O2 C71 C72' 108.8(11) . . ?
C72' C71 H71C 109.9 . . ?
C72' C71 H71D 109.9 . . ?
C71 C72 H72A 111.3 . . ?
C71 C72 H72B 111.3 . . ?
H72A C72 H72B 109.2 . . ?
C73 C72 C71 102.5(14) . . ?
C73 C72 H72A 111.3 . . ?
C73 C72 H72B 111.3 . . ?
H73A C73' H73B 109.3 . . ?
C0AA C73' H73A 111.5 . . ?
C0AA C73' H73B 111.5 . . ?
C72' C73' H73A 111.5 . . ?
C72' C73' H73B 111.5 . . ?
C72' C73' C0AA 102(2) . . ?
C73' C0AA H0AC 110.7 . . ?
C73' C0AA H0AD 110.7 . . ?
H0AC C0AA H0AD 108.8 . . ?
H0AA C0AA H0AB 108.7 . . ?
O2 C0AA C73' 105.4(9) . . ?
O2 C0AA H0AC 110.7 . . ?
O2 C0AA H0AD 110.7 . . ?
O2 C0AA H0AA 110.5 . . ?
O2 C0AA H0AB 110.5 . . ?
C73 C0AA H0AA 110.5 . . ?
C73 C0AA H0AB 110.5 . . ?
C73 C0AA O2 106.2(8) . . ?
C9 N1 Y1 113.3(2) . . ?
C14 N1 C9 118.3(3) . . ?
C14 N1 Y1 128.4(3) . . ?
C16 N2 C18 119.2(3) . . ?
C16 N2 Y1 128.5(2) . . ?
C18 N2 Y1 110.6(2) . . ?
C21 N3 C19 125.1(4) . . ?
C21 N3 C24 109.1(4) . . ?
C24 N3 C19 125.8(4) . . ?
C46 N4 Y2 113.4(2) . . ?
C51 N4 C46 118.3(3) . . ?
C51 N4 Y2 128.3(3) . . ?
C53 N5 C55 119.4(3) . . ?
C53 N5 Y2 128.4(3) . . ?
C55 N5 Y2 110.4(2) . . ?
C58 N6 C56 125.6(4) . . ?
C61 N6 C56 124.9(4) . . ?
C61 N6 C58 109.5(4) . . ?
C34 O1 C37 107.8(3) . . ?
C34 O1 Y1 127.7(2) . . ?
C37 O1 Y1 122.6(2) . . ?
C71 O2 C0AA 108.1(3) . . ?
C71 O2 Y2 121.8(2) . . ?
C0AA O2 Y2 128.9(2) . . ?
C26 Si1 C27 115.6(2) . . ?
C26 Si1 C28 111.5(2) . . ?
C26 Si1 C29 109.8(2) . . ?
C27 Si1 C28 105.7(3) . . ?
C27 Si1 C29 108.0(3) . . ?
C29 Si1 C28 105.8(3) . . ?
C30 Si2 C31 112.07(19) . . ?
C30 Si2 C32 110.98(19) . . ?
C30 Si2 C33 113.57(19) . . ?
C31 Si2 C33 105.8(2) . . ?
C32 Si2 C31 108.5(2) . . ?
C32 Si2 C33 105.6(2) . . ?
C63 Si3 C64 110.42(19) . . ?
C63 Si3 C65 111.20(19) . . ?
C63 Si3 C66 114.5(2) . . ?
C64 Si3 C66 106.1(2) . . ?
C65 Si3 C64 107.5(2) . . ?
C65 Si3 C66 106.6(2) . . ?
C67 Si4 C68 105.8(13) . . ?
C69 Si4 C67 113.4(12) . . ?
C69 Si4 C68 107.2(8) . . ?
C70 Si4 C67 115.0(10) . . ?
C70 Si4 C68 106.5(7) . . ?
C70 Si4 C69 108.4(7) . . ?
C67' Si4' C69' 119.4(12) . . ?
C67' Si4' C70' 102.2(13) . . ?
C68' Si4' C67' 113.0(10) . . ?
C68' Si4' C69' 108.2(6) . . ?
C68' Si4' C70' 105.7(7) . . ?
C69' Si4' C70' 107.1(8) . . ?
C26 Y1 C30 109.58(14) . . ?
C26 Y1 O1 88.52(12) . . ?
C30 Y1 O1 87.55(11) . . ?
N1 Y1 C26 129.75(13) . . ?
N1 Y1 C30 120.54(11) . . ?
N1 Y1 O1 96.60(9) . . ?
N2 Y1 C26 91.84(12) . . ?
N2 Y1 C30 98.92(11) . . ?
N2 Y1 N1 77.80(10) . . ?
N2 Y1 O1 172.98(9) . . ?
C63 Y2 C67 108.5(4) . . ?
C63 Y2 O2 86.94(11) . . ?
C67' Y2 C63 115.5(5) . . ?
C67' Y2 N4 123.0(5) . . ?
C67' Y2 N5 94.3(7) . . ?
C67' Y2 O2 86.5(7) . . ?
N4 Y2 C63 121.49(11) . . ?
N4 Y2 C67 129.9(4) . . ?
N4 Y2 O2 96.61(10) . . ?
N5 Y2 C63 97.59(11) . . ?
N5 Y2 C67 92.0(7) . . ?
N5 Y2 N4 78.41(11) . . ?
N5 Y2 O2 174.52(10) . . ?
O2 Y2 C67 89.4(7) . . ?
C34 C35' C36' 99.0(12) . . ?
C34 C35' H35C 112.0 . . ?
C34 C35' H35D 112.0 . . ?
C36' C35' H35C 112.0 . . ?
C36' C35' H35D 112.0 . . ?
H35C C35' H35D 109.6 . . ?
C35 C36 H36C 111.6 . . ?
C35 C36 H36D 111.6 . . ?
C37 C36 C35 100.8(13) . . ?
C37 C36 H36C 111.6 . . ?
C37 C36 H36D 111.6 . . ?
H36C C36 H36D 109.4 . . ?
C71 C72' H72C 110.6 . . ?
C71 C72' H72D 110.6 . . ?
C73' C72' C71 105.5(17) . . ?
C73' C72' H72C 110.6 . . ?
C73' C72' H72D 110.6 . . ?
H72C C72' H72D 108.8 . . ?
C72 C73 H73C 110.4 . . ?
C72 C73 H73D 110.4 . . ?
C0AA C73 C72 106.7(16) . . ?
C0AA C73 H73C 110.4 . . ?
C0AA C73 H73D 110.4 . . ?
H73C C73 H73D 108.6 . . ?

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

data_4d
_database_code_depnum_ccdc_archive 'CCDC 1568357'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H55 N4 Si Yb'
_chemical_formula_weight         793.01

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'

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

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

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

_cell_length_a                   11.0943(11)
_cell_length_b                   11.3822(12)
_cell_length_c                   17.1060(17)
_cell_angle_alpha                103.6830(10)
_cell_angle_beta                 97.0660(10)
_cell_angle_gamma                100.4450(10)
_cell_volume                     2032.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.22

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             814
_exptl_transmission_factor_min   0.4527
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.360
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_T_max  0.6627
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23378
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.244
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9136
_reflns_number_gt                7732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9136
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1178(4) 0.4841(5) 0.3100(4) 0.151(2) Uani 1 1 d . . . . .
H1A H -0.105783 0.486282 0.366916 0.227 Uiso 1 1 calc R U . . .
H1B H -0.202443 0.444751 0.285316 0.227 Uiso 1 1 calc R U . . .
H1C H -0.099983 0.567082 0.304327 0.227 Uiso 1 1 calc R U . . .
C2 C -0.0316(3) 0.4120(4) 0.2683(3) 0.0935(13) Uani 1 1 d . . . . .
H2 H -0.024477 0.432991 0.216460 0.112 Uiso 1 1 calc R U . . .
C3 C -0.0912(5) 0.2755(5) 0.2495(3) 0.145(2) Uani 1 1 d . . . . .
H3A H -0.030353 0.227341 0.236051 0.217 Uiso 1 1 calc R U . . .
H3B H -0.158536 0.254106 0.204162 0.217 Uiso 1 1 calc R U . . .
H3C H -0.122526 0.258382 0.296488 0.217 Uiso 1 1 calc R U . . .
C4 C 0.0973(3) 0.4439(3) 0.31914(19) 0.0641(8) Uani 1 1 d . . . . .
C6 C 0.2277(4) 0.4450(4) 0.4428(2) 0.0862(11) Uani 1 1 d . . . . .
H6 H 0.235603 0.429723 0.494034 0.103 Uiso 1 1 calc R U . . .
C7 C 0.3313(4) 0.4899(4) 0.4141(2) 0.0781(10) Uani 1 1 d . . . . .
H7 H 0.409034 0.503716 0.446259 0.094 Uiso 1 1 calc R U . . .
C8 C 0.3243(3) 0.5154(3) 0.33868(17) 0.0575(7) Uani 1 1 d . . . . .
C9 C 0.2058(3) 0.4902(2) 0.29025(16) 0.0507(6) Uani 1 1 d . . . . .
C10 C 0.5414(4) 0.6558(4) 0.3734(3) 0.1012(13) Uani 1 1 d . . . . .
H10A H 0.506147 0.719644 0.403443 0.152 Uiso 1 1 calc R U . . .
H10B H 0.605679 0.692102 0.348058 0.152 Uiso 1 1 calc R U . . .
H10C H 0.576208 0.613574 0.410039 0.152 Uiso 1 1 calc R U . . .
C11 C 0.4409(3) 0.5642(3) 0.3084(2) 0.0724(9) Uani 1 1 d . . . . .
H11 H 0.416082 0.608021 0.268249 0.087 Uiso 1 1 calc R U . . .
C12 C 0.4946(5) 0.4613(5) 0.2647(3) 0.140(2) Uani 1 1 d . . . . .
H12A H 0.522683 0.417590 0.302528 0.211 Uiso 1 1 calc R U . . .
H12B H 0.563494 0.494861 0.241882 0.211 Uiso 1 1 calc R U . . .
H12C H 0.432000 0.405259 0.221717 0.211 Uiso 1 1 calc R U . . .
C13 C 0.1809(4) 0.3076(3) 0.1385(2) 0.0731(9) Uani 1 1 d . . . . .
H13A H 0.225616 0.301139 0.188549 0.110 Uiso 1 1 calc R U . . .
H13B H 0.219202 0.273023 0.093700 0.110 Uiso 1 1 calc R U . . .
H13C H 0.096204 0.263148 0.130408 0.110 Uiso 1 1 calc R U . . .
C14 C 0.1839(2) 0.4441(3) 0.14330(17) 0.0512(6) Uani 1 1 d . . . . .
C15 C 0.1745(3) 0.4739(3) 0.06892(16) 0.0548(7) Uani 1 1 d . . . . .
H15 H 0.161406 0.406680 0.023294 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1676(3) 0.5845(3) -0.03874(17) 0.0675(9) Uani 1 1 d . . . . .
H17A H 0.112198 0.635994 -0.050828 0.101 Uiso 1 1 calc R U . . .
H17B H 0.134308 0.500682 -0.070737 0.101 Uiso 1 1 calc R U . . .
H17C H 0.247510 0.613890 -0.051663 0.101 Uiso 1 1 calc R U . . .
C5 C 0.1132(4) 0.4227(3) 0.3966(2) 0.0790(10) Uani 1 1 d . . . . .
H5 H 0.043515 0.392554 0.417075 0.095 Uiso 1 1 calc R U . . .
N2 N 0.1999(2) 0.6940(2) 0.10965(13) 0.0503(5) Uani 1 1 d . . . . .
C18 C 0.2189(3) 0.8130(3) 0.08883(19) 0.0605(7) Uani 1 1 d . . . . .
H18A H 0.182667 0.869699 0.125782 0.073 Uiso 1 1 calc R U . . .
H18B H 0.174646 0.800522 0.033935 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3544(3) 0.8727(3) 0.09307(18) 0.0615(7) Uani 1 1 d . . . . .
H19A H 0.359969 0.958649 0.092836 0.074 Uiso 1 1 calc R U . . .
H19B H 0.401169 0.871872 0.144645 0.074 Uiso 1 1 calc R U . . .
C20 C 0.5069(3) 0.6762(4) 0.1026(3) 0.0920(12) Uani 1 1 d . . . . .
H20A H 0.564144 0.622685 0.092840 0.138 Uiso 1 1 calc R U . . .
H20B H 0.430338 0.630221 0.111187 0.138 Uiso 1 1 calc R U . . .
H20C H 0.542175 0.743533 0.150266 0.138 Uiso 1 1 calc R U . . .
C21 C 0.4818(3) 0.7264(3) 0.0304(2) 0.0698(9) Uani 1 1 d . . . . .
C22 C 0.5174(4) 0.6955(4) -0.0429(3) 0.0903(12) Uani 1 1 d . . . . .
H22 H 0.565681 0.638103 -0.058434 0.108 Uiso 1 1 calc R U . . .
C23 C 0.4686(4) 0.7655(4) -0.0918(2) 0.0888(11) Uani 1 1 d . . . . .
H23 H 0.479050 0.762000 -0.145322 0.107 Uiso 1 1 calc R U . . .
C24 C 0.4039(3) 0.8386(3) -0.04748(18) 0.0623(8) Uani 1 1 d . . . . .
C25 C 0.3359(3) 0.9297(3) -0.0696(2) 0.0773(10) Uani 1 1 d . . . . .
H25A H 0.343243 0.933061 -0.124391 0.116 Uiso 1 1 calc R U . . .
H25B H 0.370733 1.009956 -0.032647 0.116 Uiso 1 1 calc R U . . .
H25C H 0.249716 0.905290 -0.066051 0.116 Uiso 1 1 calc R U . . .
C26 C 0.3655(3) 0.8827(3) 0.31089(18) 0.0598(7) Uani 1 1 d . . . . .
H26A H 0.399873 0.857052 0.357430 0.072 Uiso 1 1 calc R U . . .
H26B H 0.424271 0.876206 0.273385 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5301(5) 1.1475(5) 0.3752(4) 0.146(2) Uani 1 1 d . . . . .
H27A H 0.578164 1.123388 0.417002 0.220 Uiso 1 1 calc R U . . .
H27B H 0.525926 1.232671 0.394822 0.220 Uiso 1 1 calc R U . . .
H27C H 0.568897 1.137412 0.327600 0.220 Uiso 1 1 calc R U . . .
C28 C 0.2797(5) 1.1097(4) 0.2736(3) 0.131(2) Uani 1 1 d . . . . .
H28A H 0.316787 1.102602 0.225300 0.197 Uiso 1 1 calc R U . . .
H28B H 0.280487 1.195131 0.297502 0.197 Uiso 1 1 calc R U . . .
H28C H 0.195375 1.062655 0.259383 0.197 Uiso 1 1 calc R U . . .
C29 C 0.2964(5) 1.0771(4) 0.4421(3) 0.1177(16) Uani 1 1 d . . . . .
H29A H 0.211020 1.033009 0.428805 0.177 Uiso 1 1 calc R U . . .
H29B H 0.300272 1.164223 0.461972 0.177 Uiso 1 1 calc R U . . .
H29C H 0.340094 1.048803 0.483575 0.177 Uiso 1 1 calc R U . . .
C30 C 0.1658(3) 0.7525(3) 0.44197(19) 0.0645(8) Uani 1 1 d . . . . .
H30 H 0.236770 0.720127 0.439196 0.077 Uiso 1 1 calc R U . . .
C31 C 0.1275(4) 0.7812(3) 0.5157(2) 0.0759(10) Uani 1 1 d . . . . .
H31 H 0.171998 0.770341 0.562236 0.091 Uiso 1 1 calc R U . . .
C32 C 0.0218(4) 0.8263(3) 0.5188(2) 0.0837(11) Uani 1 1 d . . . . .
H32 H -0.007872 0.845265 0.567750 0.100 Uiso 1 1 calc R U . . .
C33 C -0.0399(3) 0.8435(3) 0.4499(2) 0.0732(9) Uani 1 1 d . . . . .
H33 H -0.111814 0.874478 0.452161 0.088 Uiso 1 1 calc R U . . .
C34 C 0.0034(3) 0.8151(3) 0.37624(18) 0.0565(7) Uani 1 1 d . . . . .
C35 C -0.0564(3) 0.8332(3) 0.29865(19) 0.0574(7) Uani 1 1 d . . . . .
C36 C -0.0063(3) 0.7948(3) 0.22801(18) 0.0587(7) Uani 1 1 d . . . . .
C37 C -0.0714(3) 0.8102(3) 0.1561(2) 0.0741(9) Uani 1 1 d . . . . .
H37 H -0.043826 0.783792 0.107020 0.089 Uiso 1 1 calc R U . . .
C38 C -0.1746(4) 0.8628(4) 0.1556(3) 0.0920(12) Uani 1 1 d . . . . .
H38 H -0.214240 0.872202 0.106966 0.110 Uiso 1 1 calc R U . . .
C39 C -0.2172(4) 0.9004(4) 0.2254(3) 0.0984(13) Uani 1 1 d . . . . .
H39 H -0.286390 0.935836 0.224814 0.118 Uiso 1 1 calc R U . . .
C40 C -0.1601(3) 0.8872(3) 0.2975(2) 0.0802(10) Uani 1 1 d . . . . .
H40 H -0.190133 0.913978 0.345523 0.096 Uiso 1 1 calc R U . . .
N1 N 0.19397(19) 0.5262(2) 0.21487(13) 0.0467(5) Uani 1 1 d . . . . .
C16 C 0.1818(2) 0.5891(3) 0.05165(16) 0.0511(7) Uani 1 1 d . . . . .
N3 N 0.4124(2) 0.8143(2) 0.02769(15) 0.0549(6) Uani 1 1 d . . . . .
N4 N 0.1069(2) 0.7685(2) 0.37377(14) 0.0559(6) Uani 1 1 d . . . . .
Si1 Si 0.37018(9) 1.04852(9) 0.34859(6) 0.0702(2) Uani 1 1 d . . . . .
Yb1 Yb 0.18454(2) 0.72941(2) 0.24534(2) 0.04826(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 1.507(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.513(5) . ?
C2 C3 1.515(6) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.398(4) . ?
C4 C9 1.418(4) . ?
C6 C5 1.357(5) . ?
C6 C7 1.367(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(4) . ?
C8 C11 1.514(5) . ?
C9 N1 1.441(3) . ?
C10 C11 1.514(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.494(5) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.530(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.331(3) . ?
C14 C15 1.389(4) . ?
C15 C16 1.401(4) . ?
C15 H15 0.9300 . ?
C17 C16 1.522(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 H5 0.9300 . ?
N2 C16 1.324(4) . ?
N2 C18 1.466(4) . ?
N2 Yb1 2.293(2) . ?
C18 C19 1.518(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.445(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.496(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.346(5) . ?
C21 N3 1.374(4) . ?
C22 C23 1.410(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.354(5) . ?
C23 H23 0.9300 . ?
C24 N3 1.373(4) . ?
C24 C25 1.479(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si1 1.833(3) . ?
C26 Yb1 2.363(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 Si1 1.860(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 Si1 1.870(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 Si1 1.873(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N4 1.333(4) . ?
C30 C31 1.365(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.362(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(4) . ?
C33 H33 0.9300 . ?
C34 N4 1.351(4) . ?
C34 C35 1.486(4) . ?
C35 C40 1.399(4) . ?
C35 C36 1.401(4) . ?
C36 C37 1.412(4) . ?
C36 Yb1 2.377(3) . ?
C37 C38 1.385(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.344(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
N1 Yb1 2.272(2) . ?
N4 Yb1 2.431(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 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C4 112.0(4) . . ?
C1 C2 C3 107.8(4) . . ?
C4 C2 C3 112.2(4) . . ?
C1 C2 H2 108.2 . . ?
C4 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 117.4(3) . . ?
C5 C4 C2 119.8(3) . . ?
C9 C4 C2 122.7(3) . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 122.2(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 117.7(3) . . ?
C7 C8 C11 120.9(3) . . ?
C9 C8 C11 121.4(3) . . ?
C8 C9 C4 120.9(3) . . ?
C8 C9 N1 119.1(3) . . ?
C4 C9 N1 119.6(2) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 111.5(3) . . ?
C12 C11 C10 109.4(3) . . ?
C8 C11 C10 114.9(3) . . ?
C12 C11 H11 106.9 . . ?
C8 C11 H11 106.9 . . ?
C10 C11 H11 106.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 123.6(3) . . ?
N1 C14 C13 120.9(3) . . ?
C15 C14 C13 115.5(3) . . ?
C14 C15 C16 130.3(3) . . ?
C14 C15 H15 114.8 . . ?
C16 C15 H15 114.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C16 N2 C18 120.2(2) . . ?
C16 N2 Yb1 130.84(18) . . ?
C18 N2 Yb1 108.51(17) . . ?
N2 C18 C19 114.2(2) . . ?
N2 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N3 C19 C18 115.1(3) . . ?
N3 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
N3 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 107.0(3) . . ?
C22 C21 C20 128.8(4) . . ?
N3 C21 C20 124.1(3) . . ?
C21 C22 C23 108.0(3) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
C24 C23 C22 108.4(3) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
C23 C24 N3 106.5(3) . . ?
C23 C24 C25 130.2(3) . . ?
N3 C24 C25 123.3(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 Yb1 125.02(15) . . ?
Si1 C26 H26A 106.1 . . ?
Yb1 C26 H26A 106.1 . . ?
Si1 C26 H26B 106.1 . . ?
Yb1 C26 H26B 106.1 . . ?
H26A C26 H26B 106.3 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 123.6(3) . . ?
N4 C30 H30 118.2 . . ?
C31 C30 H30 118.2 . . ?
C32 C31 C30 117.8(3) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
N4 C34 C33 118.9(3) . . ?
N4 C34 C35 116.7(2) . . ?
C33 C34 C35 124.3(3) . . ?
C40 C35 C36 121.8(3) . . ?
C40 C35 C34 120.0(3) . . ?
C36 C35 C34 118.2(3) . . ?
C35 C36 C37 114.9(3) . . ?
C35 C36 Yb1 116.8(2) . . ?
C37 C36 Yb1 128.1(2) . . ?
C38 C37 C36 122.7(4) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.9(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C14 N1 C9 121.1(2) . . ?
C14 N1 Yb1 130.99(18) . . ?
C9 N1 Yb1 107.79(15) . . ?
N2 C16 C15 122.5(2) . . ?
N2 C16 C17 122.6(3) . . ?
C15 C16 C17 114.9(3) . . ?
C24 N3 C21 110.1(3) . . ?
C24 N3 C19 124.0(3) . . ?
C21 N3 C19 125.8(3) . . ?
C30 N4 C34 119.3(3) . . ?
C30 N4 Yb1 122.9(2) . . ?
C34 N4 Yb1 117.74(19) . . ?
C26 Si1 C27 113.8(2) . . ?
C26 Si1 C28 112.73(17) . . ?
C27 Si1 C28 106.7(3) . . ?
C26 Si1 C29 109.94(17) . . ?
C27 Si1 C29 107.7(3) . . ?
C28 Si1 C29 105.5(3) . . ?
N1 Yb1 N2 79.37(8) . . ?
N1 Yb1 C26 119.69(9) . . ?
N2 Yb1 C26 103.42(9) . . ?
N1 Yb1 C36 122.40(9) . . ?
N2 Yb1 C36 93.87(9) . . ?
C26 Yb1 C36 117.52(10) . . ?
N1 Yb1 N4 105.34(8) . . ?
N2 Yb1 N4 163.35(8) . . ?
C26 Yb1 N4 88.27(9) . . ?
C36 Yb1 N4 70.00(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 C4 C5 60.8(5) . . . . ?
C3 C2 C4 C5 -60.6(5) . . . . ?
C1 C2 C4 C9 -122.0(4) . . . . ?
C3 C2 C4 C9 116.6(4) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
C6 C7 C8 C11 -179.6(3) . . . . ?
C7 C8 C9 C4 1.9(4) . . . . ?
C11 C8 C9 C4 179.7(3) . . . . ?
C7 C8 C9 N1 174.3(3) . . . . ?
C11 C8 C9 N1 -7.9(4) . . . . ?
C5 C4 C9 C8 -0.9(4) . . . . ?
C2 C4 C9 C8 -178.2(3) . . . . ?
C5 C4 C9 N1 -173.3(3) . . . . ?
C2 C4 C9 N1 9.4(5) . . . . ?
C7 C8 C11 C12 87.2(4) . . . . ?
C9 C8 C11 C12 -90.5(4) . . . . ?
C7 C8 C11 C10 -37.9(5) . . . . ?
C9 C8 C11 C10 144.3(3) . . . . ?
N1 C14 C15 C16 4.8(5) . . . . ?
C13 C14 C15 C16 -175.6(3) . . . . ?
C7 C6 C5 C4 0.3(6) . . . . ?
C9 C4 C5 C6 -0.2(5) . . . . ?
C2 C4 C5 C6 177.2(4) . . . . ?
C16 N2 C18 C19 -91.9(3) . . . . ?
Yb1 N2 C18 C19 94.9(2) . . . . ?
N2 C18 C19 N3 73.2(3) . . . . ?
N3 C21 C22 C23 -0.2(4) . . . . ?
C20 C21 C22 C23 178.4(4) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 N3 0.0(4) . . . . ?
C22 C23 C24 C25 179.4(3) . . . . ?
N4 C30 C31 C32 1.3(5) . . . . ?
C30 C31 C32 C33 -1.3(6) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 N4 0.9(5) . . . . ?
C32 C33 C34 C35 -178.7(3) . . . . ?
N4 C34 C35 C40 -176.6(3) . . . . ?
C33 C34 C35 C40 3.0(5) . . . . ?
N4 C34 C35 C36 3.5(4) . . . . ?
C33 C34 C35 C36 -176.9(3) . . . . ?
C40 C35 C36 C37 -2.5(5) . . . . ?
C34 C35 C36 C37 177.4(3) . . . . ?
C40 C35 C36 Yb1 172.4(2) . . . . ?
C34 C35 C36 Yb1 -7.7(4) . . . . ?
C35 C36 C37 C38 2.0(5) . . . . ?
Yb1 C36 C37 C38 -172.2(3) . . . . ?
C36 C37 C38 C39 -0.8(6) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
C38 C39 C40 C35 -0.4(7) . . . . ?
C36 C35 C40 C39 1.8(5) . . . . ?
C34 C35 C40 C39 -178.1(3) . . . . ?
C15 C14 N1 C9 -178.7(3) . . . . ?
C13 C14 N1 C9 1.7(4) . . . . ?
C15 C14 N1 Yb1 5.6(4) . . . . ?
C13 C14 N1 Yb1 -173.9(2) . . . . ?
C8 C9 N1 C14 100.5(3) . . . . ?
C4 C9 N1 C14 -87.0(3) . . . . ?
C8 C9 N1 Yb1 -83.0(3) . . . . ?
C4 C9 N1 Yb1 89.5(3) . . . . ?
C18 N2 C16 C15 174.0(3) . . . . ?
Yb1 N2 C16 C15 -14.6(4) . . . . ?
C18 N2 C16 C17 -5.8(4) . . . . ?
Yb1 N2 C16 C17 165.6(2) . . . . ?
C14 C15 C16 N2 -0.2(5) . . . . ?
C14 C15 C16 C17 179.7(3) . . . . ?
C23 C24 N3 C21 -0.2(4) . . . . ?
C25 C24 N3 C21 -179.6(3) . . . . ?
C23 C24 N3 C19 -179.3(3) . . . . ?
C25 C24 N3 C19 1.3(4) . . . . ?
C22 C21 N3 C24 0.2(4) . . . . ?
C20 C21 N3 C24 -178.5(3) . . . . ?
C22 C21 N3 C19 179.3(3) . . . . ?
C20 C21 N3 C19 0.6(5) . . . . ?
C18 C19 N3 C24 83.9(3) . . . . ?
C18 C19 N3 C21 -95.0(3) . . . . ?
C31 C30 N4 C34 -0.2(5) . . . . ?
C31 C30 N4 Yb1 175.9(3) . . . . ?
C33 C34 N4 C30 -0.9(4) . . . . ?
C35 C34 N4 C30 178.7(3) . . . . ?
C33 C34 N4 Yb1 -177.2(2) . . . . ?
C35 C34 N4 Yb1 2.5(3) . . . . ?
Yb1 C26 Si1 C27 -166.8(3) . . . . ?
Yb1 C26 Si1 C28 -45.1(3) . . . . ?
Yb1 C26 Si1 C29 72.3(3) . . . . ?

_refine_diff_density_max         0.788
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 1568358'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H104 Er2 N6 Si2'
_chemical_formula_sum            'C74 H104 Er2 N6 Si2'
_chemical_formula_weight         1468.33
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8774(14)
_cell_length_b                   13.9863(17)
_cell_length_c                   15.4143(19)
_cell_angle_alpha                88.1770(10)
_cell_angle_beta                 68.3690(10)
_cell_angle_gamma                76.2840(10)
_cell_volume                     2308.0(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.674
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  0.6954
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4890
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            8088
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.424
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5837
_reflns_number_total             8088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker APEX2'
_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 2008)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.043
_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)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3
 1.5 with sigma of 0.02
 C1-C3
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C24 \\sim C23 \\sim C22 \\sim C21 \\sim C25 \\sim C20 \\sim C19 \\sim C18 \\sim
C17 \\sim C16 \\sim C15 \\sim C13 \\sim C14 \\sim C9 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim C3 \\sim C1 \\sim C2 \\sim C10 \\sim C12 \\sim C11
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(Si1) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C26(H26A,H26B)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C15(H15), C5(H5), C6(H6), C7(H7), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37)
5.d Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C37)
5.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C14(H14A,H14B,
 H14C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_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
C24 C 0.5365(10) 0.6257(8) 0.4281(6) 0.124(3) Uani 1 1 d . U . . .
C23 C 0.4769(11) 0.7122(8) 0.4771(6) 0.141(3) Uani 1 1 d . U . . .
H23 H 0.515204 0.753340 0.496724 0.169 Uiso 1 1 calc R . . . .
C22 C 0.3511(11) 0.7318(8) 0.4944(7) 0.153(3) Uani 1 1 d . U . . .
H22 H 0.289913 0.786523 0.527946 0.183 Uiso 1 1 calc R . . . .
C21 C 0.3346(11) 0.6557(8) 0.4528(7) 0.143(3) Uani 1 1 d . U . . .
C25 C 0.6630(10) 0.5724(10) 0.3958(7) 0.167(4) Uani 1 1 d . U . . .
H25A H 0.667340 0.503437 0.403645 0.251 Uiso 1 1 calc GR . . . .
H25B H 0.704522 0.595061 0.431132 0.251 Uiso 1 1 calc GR . . . .
H25C H 0.703056 0.582614 0.330868 0.251 Uiso 1 1 calc GR . . . .
C20 C 0.2183(9) 0.6413(9) 0.4450(8) 0.191(5) Uani 1 1 d . U . . .
H20A H 0.156846 0.703020 0.459160 0.287 Uiso 1 1 calc GR . . . .
H20B H 0.186810 0.594310 0.488276 0.287 Uiso 1 1 calc GR . . . .
H20C H 0.236336 0.617262 0.382478 0.287 Uiso 1 1 calc GR . . . .
C19 C 0.4687(6) 0.4977(5) 0.3612(4) 0.0856(17) Uani 1 1 d . U . . .
H19A H 0.390970 0.477266 0.379582 0.103 Uiso 1 1 calc R . . . .
H19B H 0.528357 0.446476 0.376414 0.103 Uiso 1 1 calc R . . . .
C18 C 0.5171(6) 0.5085(4) 0.2575(4) 0.0752(15) Uani 1 1 d . U . . .
H18A H 0.465755 0.567463 0.243927 0.090 Uiso 1 1 calc R . . . .
H18B H 0.601435 0.517015 0.237684 0.090 Uiso 1 1 calc R . . . .
C17 C 0.7191(6) 0.3329(5) 0.2101(5) 0.0915(19) Uani 1 1 d . U . . .
H17A H 0.744459 0.393825 0.198965 0.137 Uiso 1 1 calc GR . . . .
H17B H 0.785435 0.280414 0.171419 0.137 Uiso 1 1 calc GR . . . .
H17C H 0.700350 0.319174 0.274673 0.137 Uiso 1 1 calc GR . . . .
C16 C 0.6040(5) 0.3410(4) 0.1868(4) 0.0645(13) Uani 1 1 d . U . . .
C15 C 0.5931(5) 0.2546(4) 0.1512(4) 0.0688(14) Uani 1 1 d . U . . .
H15 H 0.667376 0.206579 0.125258 0.083 Uiso 1 1 calc R . . . .
C13 C 0.4872(5) 0.2293(4) 0.1486(4) 0.0645(13) Uani 1 1 d . U . . .
C14 C 0.4972(6) 0.1199(4) 0.1377(5) 0.0923(19) Uani 1 1 d . U . . .
H14A H 0.428570 0.102569 0.186649 0.138 Uiso 1 1 calc GR . . . .
H14B H 0.574375 0.083193 0.141566 0.138 Uiso 1 1 calc GR . . . .
H14C H 0.495153 0.104798 0.078129 0.138 Uiso 1 1 calc GR . . . .
C9 C 0.2672(5) 0.2650(4) 0.1838(4) 0.0607(12) Uani 1 1 d . U . . .
C4 C 0.1937(5) 0.2706(5) 0.2790(4) 0.0771(14) Uani 1 1 d . U . . .
C5 C 0.0797(6) 0.2454(5) 0.3069(5) 0.0908(17) Uani 1 1 d . U . . .
H5 H 0.031140 0.246514 0.370113 0.109 Uiso 1 1 calc R . . . .
C6 C 0.0386(6) 0.2187(5) 0.2401(5) 0.0894(17) Uani 1 1 d . U . . .
H6 H -0.038445 0.202965 0.259070 0.107 Uiso 1 1 calc R . . . .
C7 C 0.1088(6) 0.2150(4) 0.1473(5) 0.0787(15) Uani 1 1 d . U . . .
H7 H 0.078801 0.197652 0.103725 0.094 Uiso 1 1 calc R . . . .
C8 C 0.2245(5) 0.2369(4) 0.1169(4) 0.0645(12) Uani 1 1 d . U . . .
C3 C 0.2330(6) 0.3082(6) 0.3494(5) 0.1027(19) Uani 1 1 d D U . . .
H3 H 0.296176 0.344733 0.317338 0.123 Uiso 1 1 calc R . . . .
C1 C 0.1420(8) 0.3672(7) 0.4297(5) 0.133(3) Uani 1 1 d D U . . .
H1A H 0.083966 0.415209 0.411085 0.200 Uiso 1 1 calc GR . . . .
H1B H 0.182726 0.400244 0.458438 0.200 Uiso 1 1 calc GR . . . .
H1C H 0.098015 0.325856 0.473480 0.200 Uiso 1 1 calc GR . . . .
C2 C 0.2973(10) 0.2134(8) 0.3881(7) 0.175(4) Uani 1 1 d D U . . .
H2A H 0.315996 0.232711 0.439490 0.262 Uiso 1 1 calc GR . . . .
H2B H 0.373117 0.179603 0.339325 0.262 Uiso 1 1 calc GR . . . .
H2C H 0.241713 0.170323 0.409000 0.262 Uiso 1 1 calc GR . . . .
C10 C 0.3003(6) 0.2322(4) 0.0126(4) 0.0779(15) Uani 1 1 d . U . . .
H10 H 0.381547 0.243230 0.005777 0.093 Uiso 1 1 calc R . . . .
C12 C 0.2424(7) 0.3128(7) -0.0355(6) 0.120(3) Uani 1 1 d . U . . .
H12A H 0.157110 0.311427 -0.021714 0.179 Uiso 1 1 calc GR . . . .
H12B H 0.287731 0.303177 -0.101861 0.179 Uiso 1 1 calc GR . . . .
H12C H 0.245229 0.375484 -0.013869 0.179 Uiso 1 1 calc GR . . . .
C11 C 0.3259(8) 0.1278(6) -0.0327(6) 0.129(3) Uani 1 1 d . U . . .
H11A H 0.347985 0.078916 0.007168 0.194 Uiso 1 1 calc GR . . . .
H11B H 0.393329 0.119969 -0.092429 0.194 Uiso 1 1 calc GR . . . .
H11C H 0.252241 0.119967 -0.040935 0.194 Uiso 1 1 calc GR . . . .
C26 C 0.2001(5) 0.5387(5) 0.2006(5) 0.0905(19) Uani 1 1 d . U . . .
H26A H 0.166848 0.495157 0.248379 0.109 Uiso 1 1 calc R . . . .
H26B H 0.210575 0.592292 0.232996 0.109 Uiso 1 1 calc R . . . .
C27 C -0.0211(7) 0.5040(6) 0.1622(7) 0.130(3) Uani 1 1 d . U . . .
H27A H 0.030281 0.450113 0.117396 0.195 Uiso 1 1 calc GR . . . .
H27B H -0.090386 0.536570 0.145556 0.195 Uiso 1 1 calc GR . . . .
H27C H -0.051466 0.479418 0.223218 0.195 Uiso 1 1 calc GR . . . .
C28 C 0.1347(9) 0.6330(8) 0.0418(7) 0.162(4) Uani 1 1 d . U . . .
H28A H 0.188941 0.675342 0.038071 0.244 Uiso 1 1 calc GR . . . .
H28B H 0.066372 0.667908 0.025110 0.244 Uiso 1 1 calc GR . . . .
H28C H 0.180449 0.575950 -0.000414 0.244 Uiso 1 1 calc GR . . . .
C29 C -0.0369(10) 0.7033(7) 0.2421(9) 0.188(5) Uani 1 1 d . U . . .
H29A H -0.016055 0.707403 0.296143 0.282 Uiso 1 1 calc GR . . . .
H29B H -0.120972 0.696166 0.261303 0.282 Uiso 1 1 calc GR . . . .
H29C H -0.030061 0.762389 0.209098 0.282 Uiso 1 1 calc GR . . . .
C30 C 0.4901(6) 0.5986(4) 0.0556(4) 0.0700(14) Uani 1 1 d . U . . .
C31 C 0.4371(6) 0.6757(4) 0.1005(4) 0.0690(14) Uani 1 1 d . U . . .
C32 C 0.3767(4) 0.7701(3) 0.1516(3) 0.0839(16) Uani 1 1 d . U . . .
C33 C 0.2990(5) 0.8410(4) 0.1203(3) 0.108(2) Uani 1 1 d G U . . .
H33 H 0.283272 0.826502 0.068036 0.129 Uiso 1 1 calc R . . . .
C34 C 0.2446(4) 0.9335(3) 0.1672(4) 0.137(3) Uani 1 1 d G U . . .
H34 H 0.192579 0.980888 0.146282 0.164 Uiso 1 1 calc R . . . .
C35 C 0.2681(5) 0.9551(3) 0.2454(4) 0.137(3) Uani 1 1 d G U . . .
H35 H 0.231703 1.017031 0.276770 0.164 Uiso 1 1 calc R . . . .
C36 C 0.3458(6) 0.8843(4) 0.2767(3) 0.133(3) Uani 1 1 d G U . . .
H36 H 0.361519 0.898790 0.329014 0.159 Uiso 1 1 calc R . . . .
C37 C 0.4002(5) 0.7918(3) 0.2298(3) 0.108(2) Uani 1 1 d G U . . .
H37 H 0.452214 0.744403 0.250770 0.130 Uiso 1 1 calc R . . . .
Er1 Er 0.40453(2) 0.44974(2) 0.11161(2) 0.06008(12) Uani 1 1 d . . . . .
N3 N 0.4476(6) 0.5891(5) 0.4137(4) 0.0931(16) Uani 1 1 d . . . . .
N2 N 0.5177(4) 0.4235(3) 0.2032(3) 0.0588(10) Uani 1 1 d . . . . .
N1 N 0.3836(4) 0.2950(3) 0.1561(3) 0.0548(10) Uani 1 1 d . . . . .
Si1 Si 0.07341(17) 0.59367(14) 0.16297(16) 0.0940(6) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C24 C23 1.339(13) . ?
C24 C25 1.416(13) . ?
C24 N3 1.365(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.377(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.348(12) . ?
C21 C20 1.490(13) . ?
C21 N3 1.371(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.502(8) . ?
C19 N3 1.455(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N2 1.472(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.516(7) . ?
C16 C15 1.396(7) . ?
C16 N2 1.309(7) . ?
C15 H15 0.9300 . ?
C15 C13 1.399(7) . ?
C13 C14 1.515(7) . ?
C13 N1 1.319(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 C4 1.397(8) . ?
C9 C8 1.406(7) . ?
C9 N1 1.449(6) . ?
C4 C5 1.390(8) . ?
C4 C3 1.483(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(7) . ?
C8 C10 1.521(8) . ?
C3 H3 0.9800 . ?
C3 C1 1.427(9) . ?
C3 C2 1.582(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C12 1.500(9) . ?
C10 C11 1.553(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Er1 2.355(6) . ?
C26 Si1 1.805(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si1 1.873(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si1 1.855(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 Si1 1.883(9) . ?
C30 C31 1.201(7) . ?
C30 Er1 2.521(5) . ?
C30 Er1 2.449(6) 2_665 ?
C31 C32 1.442(6) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
Er1 Er1 3.7961(6) 2_665 ?
Er1 N2 2.251(4) . ?
Er1 N1 2.291(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 C24 C25 132.2(9) . . ?
C23 C24 N3 106.4(9) . . ?
N3 C24 C25 121.4(9) . . ?
C24 C23 H23 124.7 . . ?
C24 C23 C22 110.5(9) . . ?
C22 C23 H23 124.7 . . ?
C23 C22 H22 127.0 . . ?
C21 C22 C23 106.0(10) . . ?
C21 C22 H22 127.0 . . ?
C22 C21 C20 129.0(11) . . ?
C22 C21 N3 108.5(10) . . ?
N3 C21 C20 122.5(8) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
N3 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
N3 C19 C18 112.1(5) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
N2 C18 C19 113.4(5) . . ?
N2 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C15 C16 C17 116.1(5) . . ?
N2 C16 C17 121.5(5) . . ?
N2 C16 C15 122.3(5) . . ?
C16 C15 H15 115.1 . . ?
C16 C15 C13 129.7(5) . . ?
C13 C15 H15 115.1 . . ?
C15 C13 C14 115.8(5) . . ?
N1 C13 C15 123.2(5) . . ?
N1 C13 C14 121.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C9 C8 120.4(5) . . ?
C4 C9 N1 118.2(4) . . ?
C8 C9 N1 121.3(5) . . ?
C9 C4 C3 120.7(5) . . ?
C5 C4 C9 119.2(5) . . ?
C5 C4 C3 120.0(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(6) . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C10 121.9(5) . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 C10 119.3(5) . . ?
C4 C3 H3 108.3 . . ?
C4 C3 C2 105.5(6) . . ?
C1 C3 C4 120.0(6) . . ?
C1 C3 H3 108.3 . . ?
C1 C3 C2 105.9(7) . . ?
C2 C3 H3 108.3 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C10 H10 106.8 . . ?
C8 C10 C11 110.9(5) . . ?
C12 C10 C8 112.1(6) . . ?
C12 C10 H10 106.8 . . ?
C12 C10 C11 113.1(6) . . ?
C11 C10 H10 106.8 . . ?
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 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 . . ?
H26A C26 H26B 105.8 . . ?
Er1 C26 H26A 104.9 . . ?
Er1 C26 H26B 104.9 . . ?
Si1 C26 H26A 104.9 . . ?
Si1 C26 H26B 104.9 . . ?
Si1 C26 Er1 129.4(4) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
C31 C30 Er1 118.2(5) . . ?
C31 C30 Er1 134.7(4) . 2_665 ?
Er1 C30 Er1 99.59(18) 2_665 . ?
C30 C31 C32 177.7(6) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 C37 120.0 . . ?
C37 C32 C31 120.2(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C26 Er1 C30 131.9(2) . 2_665 ?
C26 Er1 C30 96.0(2) . . ?
C26 Er1 Er1 119.96(17) . 2_665 ?
C30 Er1 C30 80.41(18) 2_665 . ?
C30 Er1 Er1 40.91(12) 2_665 2_665 ?
C30 Er1 Er1 39.50(13) . 2_665 ?
N2 Er1 C26 108.9(2) . . ?
N2 Er1 C30 118.82(18) . 2_665 ?
N2 Er1 C30 88.36(16) . . ?
N2 Er1 Er1 106.98(10) . 2_665 ?
N2 Er1 N1 80.38(14) . . ?
N1 Er1 C26 98.3(2) . . ?
N1 Er1 C30 95.11(16) . 2_665 ?
N1 Er1 C30 164.07(17) . . ?
N1 Er1 Er1 134.12(10) . 2_665 ?
C24 N3 C21 108.5(8) . . ?
C24 N3 C19 126.3(7) . . ?
C21 N3 C19 125.1(7) . . ?
C18 N2 Er1 118.3(3) . . ?
C16 N2 C18 122.0(4) . . ?
C16 N2 Er1 117.2(3) . . ?
C13 N1 C9 119.6(4) . . ?
C13 N1 Er1 116.3(3) . . ?
C9 N1 Er1 123.9(3) . . ?
C26 Si1 C27 111.6(4) . . ?
C26 Si1 C28 110.5(4) . . ?
C26 Si1 C29 111.8(4) . . ?
C27 Si1 C29 107.0(4) . . ?
C28 Si1 C27 106.8(4) . . ?
C28 Si1 C29 109.0(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
C24 C23 C22 C21 -1.3(13) . . . . ?
C23 C24 N3 C21 1.4(10) . . . . ?
C23 C24 N3 C19 178.0(7) . . . . ?
C23 C22 C21 C20 -176.4(12) . . . . ?
C23 C22 C21 N3 2.1(13) . . . . ?
C22 C21 N3 C24 -2.2(11) . . . . ?
C22 C21 N3 C19 -178.9(7) . . . . ?
C25 C24 C23 C22 -178.0(11) . . . . ?
C25 C24 N3 C21 179.6(9) . . . . ?
C25 C24 N3 C19 -3.8(13) . . . . ?
C20 C21 N3 C24 176.4(10) . . . . ?
C20 C21 N3 C19 -0.3(15) . . . . ?
C19 C18 N2 C16 -78.1(7) . . . . ?
C19 C18 N2 Er1 120.2(5) . . . . ?
C18 C19 N3 C24 -78.9(9) . . . . ?
C18 C19 N3 C21 97.2(9) . . . . ?
C17 C16 C15 C13 159.1(6) . . . . ?
C17 C16 N2 C18 -9.3(8) . . . . ?
C17 C16 N2 Er1 152.6(4) . . . . ?
C16 C15 C13 C14 -158.9(6) . . . . ?
C16 C15 C13 N1 20.4(10) . . . . ?
C15 C16 N2 C18 167.6(5) . . . . ?
C15 C16 N2 Er1 -30.4(7) . . . . ?
C15 C13 N1 C9 -159.5(5) . . . . ?
C15 C13 N1 Er1 25.3(7) . . . . ?
C14 C13 N1 C9 19.7(8) . . . . ?
C14 C13 N1 Er1 -155.4(5) . . . . ?
C9 C4 C5 C6 -2.3(10) . . . . ?
C9 C4 C3 C1 142.8(7) . . . . ?
C9 C4 C3 C2 -97.9(8) . . . . ?
C9 C8 C10 C12 -109.5(6) . . . . ?
C9 C8 C10 C11 123.1(6) . . . . ?
C4 C9 C8 C7 0.0(8) . . . . ?
C4 C9 C8 C10 178.6(5) . . . . ?
C4 C9 N1 C13 90.4(6) . . . . ?
C4 C9 N1 Er1 -94.8(5) . . . . ?
C4 C5 C6 C7 1.1(10) . . . . ?
C5 C4 C3 C1 -33.8(11) . . . . ?
C5 C4 C3 C2 85.5(8) . . . . ?
C5 C6 C7 C8 0.8(10) . . . . ?
C6 C7 C8 C9 -1.3(9) . . . . ?
C6 C7 C8 C10 -179.9(5) . . . . ?
C7 C8 C10 C12 69.1(7) . . . . ?
C7 C8 C10 C11 -58.3(7) . . . . ?
C8 C9 C4 C5 1.8(9) . . . . ?
C8 C9 C4 C3 -174.8(6) . . . . ?
C8 C9 N1 C13 -93.6(6) . . . . ?
C8 C9 N1 Er1 81.1(5) . . . . ?
C3 C4 C5 C6 174.3(7) . . . . ?
C31 C32 C33 C34 -177.4(5) . . . . ?
C31 C32 C37 C36 177.4(5) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
Er1 C26 Si1 C27 88.1(5) . . . . ?
Er1 C26 Si1 C28 -30.5(6) . . . . ?
Er1 C26 Si1 C29 -152.0(5) . . . . ?
N3 C24 C23 C22 0.0(12) . . . . ?
N3 C19 C18 N2 -169.5(5) . . . . ?
N2 C16 C15 C13 -18.0(9) . . . . ?
N1 C9 C4 C5 177.8(5) . . . . ?
N1 C9 C4 C3 1.2(9) . . . . ?
N1 C9 C8 C7 -175.9(5) . . . . ?
N1 C9 C8 C10 2.7(8) . . . . ?

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

data_1d
_database_code_depnum_ccdc_archive 'CCDC 1568352'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H66 N3 O Si2 Yb'
_chemical_formula_sum            'C37 H66 N3 O Si2 Yb'
_chemical_formula_weight         798.14
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   23.2648(19)
_cell_length_b                   19.3033(16)
_cell_length_c                   21.0600(18)
_cell_angle_alpha                90
_cell_angle_beta                 116.2920(10)
_cell_angle_gamma                90
_cell_volume                     8479.4(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  0.7550
_exptl_absorpt_correction_T_min  0.6833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64308
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.509
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                12136
_reflns_number_total             16631
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         16631
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+9.1670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-Si4 \\sim C67'-Si4'
 with sigma of 0.02
 Si4-C68 \\sim Si4-C69 \\sim Si4-C70 \\sim Si4'-C68' \\sim Si4'-C69' \\sim
Si4'-C70'
 with sigma of 0.02
 C68'-C69' \\sim C69'-C70' \\sim C70'-C68'
 with sigma of 0.02
 C34-C35 \\sim C34-C35'
 with sigma of 0.02
 C35-C36' \\sim C35'-C36
 with sigma of 0.02
 C36'-C37 \\sim C36-C37
 with sigma of 0.02
 C71-C72' \\sim C71-C72
 with sigma of 0.02
 C73-C74 \\sim C73'-C74
 with sigma of 0.02
 C68-C69 \\sim C69-C70 \\sim C70-C68
 with sigma of 0.02
3. Rigid bond restraints
 C68, C69, C70, C68', C69', C70'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si4, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Yb1, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C68 \\sim C69 \\sim C70 \\sim C68' \\sim C69' \\sim C70': within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C67')=Sof(H67C)=Sof(H67D)=Sof(C68')=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C69')=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70')=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(Si4')=1-FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=
 Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(Si4)=
 FVAR(1)
 Fixed Sof: H34A(0.5) H34B(0.5) H34C(0.5) H34D(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C35'(0.5) H35C(0.5) H35D(0.5) C36'(0.5)
 H36C(0.5) H36D(0.5) H37A(0.5) H37B(0.5) H37C(0.5) H37D(0.5) H71A(0.5)
 H71B(0.5) H71C(0.5) H71D(0.5) C72(0.5) H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5)
 H73B(0.5) C72'(0.5) H72C(0.5) H72D(0.5) C73'(0.5) H73C(0.5) H73D(0.5)
 H74A(0.5) H74B(0.5) H74C(0.5) H74D(0.5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10), C39(H39), C47(H47)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C30(H30A,H30B), C34(H34A,
 H34B), C34(H34C,H34D), C35(H35A,H35B), C36(H36A,H36B), C35'(H35C,H35D),
 C36'(H36C,H36D), C37(H37A,H37B), C37(H37C,H37D), C55(H55A,H55B), C56(H56A,
 H56B), C63(H63A,H63B), C67(H67A,H67B), C67'(H67C,H67D), C71(H71A,H71B),
 C71(H71C,H71D), C72(H72A,H72B), C73(H73A,H73B), C72'(H72C,H72D), C73'(H73C,
 H73D), C74(H74A,H74B), C74(H74C,H74D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C22(H22), C23(H23), C42(H42), C43(H43),
 C44(H44), C52(H52), C59(H59), C60(H60)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C68'(H68D,H68E,H68F), C69'(H69D,H69E,
 H69F), C70'(H70D,H70E,H70F)
;
_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 0.5481(3) 0.7911(5) 0.5912(5) 0.178(4) Uani 1 1 d . . . . .
H1A H 0.570915 0.806405 0.565411 0.266 Uiso 1 1 calc GR . . . .
H1B H 0.565596 0.747844 0.614114 0.266 Uiso 1 1 calc GR . . . .
H1C H 0.552171 0.825098 0.626260 0.266 Uiso 1 1 calc GR . . . .
C2 C 0.4782(3) 0.7816(3) 0.5408(3) 0.0843(16) Uani 1 1 d . . . . .
H2 H 0.475621 0.746840 0.505740 0.101 Uiso 1 1 calc R . . . .
C3 C 0.4433(3) 0.7531(3) 0.5805(3) 0.0957(18) Uani 1 1 d . . . . .
H3A H 0.447343 0.784732 0.617377 0.143 Uiso 1 1 calc GR . . . .
H3B H 0.461585 0.709172 0.600988 0.143 Uiso 1 1 calc GR . . . .
H3C H 0.398838 0.747028 0.548488 0.143 Uiso 1 1 calc GR . . . .
C4 C 0.4488(2) 0.8484(2) 0.5009(3) 0.0637(12) Uani 1 1 d . . . . .
C5 C 0.4409(3) 0.9044(3) 0.5379(3) 0.0807(15) Uani 1 1 d . . . . .
H5 H 0.451378 0.899887 0.585748 0.097 Uiso 1 1 calc R . . . .
C6 C 0.4176(3) 0.9666(3) 0.5040(4) 0.0884(17) Uani 1 1 d . . . . .
H6 H 0.411130 1.003166 0.528963 0.106 Uiso 1 1 calc R . . . .
C7 C 0.4039(2) 0.9753(3) 0.4347(3) 0.0822(16) Uani 1 1 d . . . . .
H7 H 0.389754 1.018189 0.413384 0.099 Uiso 1 1 calc R . . . .
C8 C 0.4107(2) 0.9207(2) 0.3948(3) 0.0666(13) Uani 1 1 d . . . . .
C9 C 0.43184(19) 0.8563(2) 0.4287(2) 0.0541(10) Uani 1 1 d . . . . .
C10 C 0.3971(3) 0.9326(3) 0.3176(3) 0.0854(17) Uani 1 1 d . . . . .
H10 H 0.402641 0.888348 0.298206 0.102 Uiso 1 1 calc R . . . .
C11 C 0.4413(4) 0.9851(5) 0.3088(4) 0.170(4) Uani 1 1 d . . . . .
H11A H 0.432982 0.987072 0.259971 0.254 Uiso 1 1 calc GR . . . .
H11B H 0.485026 0.971640 0.337245 0.254 Uiso 1 1 calc GR . . . .
H11C H 0.433901 1.029840 0.323693 0.254 Uiso 1 1 calc GR . . . .
C12 C 0.3297(3) 0.9572(4) 0.2731(4) 0.148(3) Uani 1 1 d . . . . .
H12A H 0.299972 0.922332 0.272429 0.221 Uiso 1 1 calc GR . . . .
H12B H 0.323740 0.965685 0.225680 0.221 Uiso 1 1 calc GR . . . .
H12C H 0.322348 0.999178 0.292798 0.221 Uiso 1 1 calc GR . . . .
C13 C 0.5430(2) 0.8403(3) 0.4128(3) 0.100(2) Uani 1 1 d . . . . .
H13A H 0.532787 0.874321 0.439454 0.150 Uiso 1 1 calc GR . . . .
H13B H 0.550325 0.862816 0.376424 0.150 Uiso 1 1 calc GR . . . .
H13C H 0.580876 0.815528 0.443784 0.150 Uiso 1 1 calc GR . . . .
C14 C 0.4871(2) 0.7895(2) 0.3789(3) 0.0589(11) Uani 1 1 d . . . . .
C15 C 0.4974(2) 0.7354(2) 0.3409(2) 0.0613(11) Uani 1 1 d . . . . .
H15 H 0.531857 0.741615 0.330268 0.074 Uiso 1 1 calc R . . . .
C16 C 0.4638(2) 0.6735(2) 0.3166(2) 0.0515(10) Uani 1 1 d . . . . .
C17 C 0.4919(2) 0.6253(2) 0.2807(2) 0.0673(12) Uani 1 1 d . . . . .
H17A H 0.514133 0.588065 0.312226 0.101 Uiso 1 1 calc GR . . . .
H17B H 0.521263 0.650570 0.268715 0.101 Uiso 1 1 calc GR . . . .
H17C H 0.457964 0.606788 0.238354 0.101 Uiso 1 1 calc GR . . . .
C18 C 0.3878(2) 0.5863(2) 0.3111(2) 0.0556(10) Uani 1 1 d . . . . .
H18A H 0.395384 0.568148 0.272552 0.067 Uiso 1 1 calc R . . . .
H18B H 0.341816 0.587855 0.295213 0.067 Uiso 1 1 calc R . . . .
C19 C 0.4173(2) 0.5369(2) 0.3739(2) 0.0609(11) Uani 1 1 d . . . . .
H19A H 0.413412 0.557617 0.413839 0.073 Uiso 1 1 calc R . . . .
H19B H 0.392390 0.494470 0.361930 0.073 Uiso 1 1 calc R . . . .
C20 C 0.5291(3) 0.6079(2) 0.4932(2) 0.0784(15) Uani 1 1 d . . . . .
H20A H 0.570191 0.618276 0.531523 0.118 Uiso 1 1 calc GR . . . .
H20B H 0.499914 0.594501 0.512021 0.118 Uiso 1 1 calc GR . . . .
H20C H 0.512798 0.648265 0.464014 0.118 Uiso 1 1 calc GR . . . .
C21 C 0.5357(2) 0.5504(2) 0.4502(2) 0.0619(12) Uani 1 1 d . . . . .
C22 C 0.5891(2) 0.5180(3) 0.4543(3) 0.0754(14) Uani 1 1 d . . . . .
H22 H 0.631095 0.528282 0.486492 0.091 Uiso 1 1 calc R . . . .
C23 C 0.5705(3) 0.4664(3) 0.4020(3) 0.0755(14) Uani 1 1 d . . . . .
H23 H 0.597776 0.436765 0.393454 0.091 Uiso 1 1 calc R . . . .
C24 C 0.5057(2) 0.4673(2) 0.3662(3) 0.0650(12) Uani 1 1 d . . . . .
C25 C 0.4610(3) 0.4237(3) 0.3065(3) 0.0924(17) Uani 1 1 d . . . . .
H25A H 0.438866 0.452150 0.265390 0.139 Uiso 1 1 calc GR . . . .
H25B H 0.430400 0.402292 0.319405 0.139 Uiso 1 1 calc GR . . . .
H25C H 0.484817 0.388538 0.296258 0.139 Uiso 1 1 calc GR . . . .
C26 C 0.2648(2) 0.7134(3) 0.2227(2) 0.0809(15) Uani 1 1 d . U . . .
H26A H 0.250303 0.665955 0.220473 0.097 Uiso 1 1 calc R . . . .
H26B H 0.228743 0.742425 0.216623 0.097 Uiso 1 1 calc R . . . .
C27 C 0.2002(3) 0.7440(4) 0.0617(3) 0.139(3) Uani 1 1 d . . . . .
H27A H 0.171011 0.705964 0.052219 0.208 Uiso 1 1 calc GR . . . .
H27B H 0.210050 0.750187 0.022299 0.208 Uiso 1 1 calc GR . . . .
H27C H 0.180818 0.785511 0.068449 0.208 Uiso 1 1 calc GR . . . .
C28 C 0.3122(3) 0.6473(3) 0.1221(3) 0.104(2) Uani 1 1 d . . . . .
H28A H 0.350681 0.634751 0.163190 0.156 Uiso 1 1 calc GR . . . .
H28B H 0.322372 0.657923 0.083734 0.156 Uiso 1 1 calc GR . . . .
H28C H 0.282453 0.609415 0.108934 0.156 Uiso 1 1 calc GR . . . .
C29 C 0.3314(4) 0.7998(4) 0.1563(4) 0.136(3) Uani 1 1 d . . . . .
H29A H 0.315914 0.840234 0.170379 0.203 Uiso 1 1 calc GR . . . .
H29B H 0.333953 0.809147 0.112798 0.203 Uiso 1 1 calc GR . . . .
H29C H 0.373249 0.788126 0.192484 0.203 Uiso 1 1 calc GR . . . .
C30 C 0.3151(2) 0.6608(2) 0.4157(2) 0.0556(10) Uani 1 1 d . . . . .
H30A H 0.350244 0.628168 0.436833 0.067 Uiso 1 1 calc R . . . .
H30B H 0.318364 0.691348 0.453739 0.067 Uiso 1 1 calc R . . . .
C31 C 0.2370(3) 0.5330(3) 0.3370(4) 0.113(2) Uani 1 1 d . . . . .
H31A H 0.230610 0.548436 0.291038 0.170 Uiso 1 1 calc GR . . . .
H31B H 0.201679 0.504300 0.332411 0.170 Uiso 1 1 calc GR . . . .
H31C H 0.276093 0.506786 0.358620 0.170 Uiso 1 1 calc GR . . . .
C32 C 0.1689(2) 0.6636(3) 0.3460(3) 0.0950(18) Uani 1 1 d . . . . .
H32A H 0.171455 0.704235 0.373368 0.143 Uiso 1 1 calc GR . . . .
H32B H 0.131695 0.637149 0.339444 0.143 Uiso 1 1 calc GR . . . .
H32C H 0.165686 0.677016 0.300646 0.143 Uiso 1 1 calc GR . . . .
C33 C 0.2369(3) 0.5744(3) 0.4738(3) 0.0993(19) Uani 1 1 d . . . . .
H33A H 0.275542 0.549638 0.502682 0.149 Uiso 1 1 calc GR . . . .
H33B H 0.200934 0.543520 0.459138 0.149 Uiso 1 1 calc GR . . . .
H33C H 0.231444 0.611889 0.500544 0.149 Uiso 1 1 calc GR . . . .
C34 C 0.2114(2) 0.8417(3) 0.2968(3) 0.0856(16) Uani 1 1 d D . . . .
H34A H 0.179815 0.804889 0.283295 0.103 Uiso 0.5 1 calc R . P A 1
H34B H 0.215574 0.856994 0.255199 0.103 Uiso 0.5 1 calc R . P A 1
H34C H 0.183969 0.802473 0.273956 0.103 Uiso 0.5 1 calc R . P B 2
H34D H 0.217474 0.868404 0.261250 0.103 Uiso 0.5 1 calc R . P B 2
C35 C 0.193(2) 0.9007(14) 0.3297(19) 0.108(13) Uani 0.5 1 d D . P C 1
H35A H 0.146604 0.908491 0.306476 0.129 Uiso 0.5 1 calc R . P C 1
H35B H 0.214570 0.943078 0.328900 0.129 Uiso 0.5 1 calc R . P C 1
C36 C 0.2144(7) 0.8740(8) 0.4036(12) 0.084(5) Uani 0.5 1 d D . P C 1
H36A H 0.219427 0.911438 0.436423 0.101 Uiso 0.5 1 calc R . P C 1
H36B H 0.184595 0.840183 0.405977 0.101 Uiso 0.5 1 calc R . P C 1
C35' C 0.182(2) 0.8857(18) 0.333(2) 0.150(18) Uani 0.5 1 d D . P C 2
H35C H 0.164147 0.927525 0.306114 0.180 Uiso 0.5 1 calc R . P C 2
H35D H 0.148302 0.860577 0.338220 0.180 Uiso 0.5 1 calc R . P C 2
C36' C 0.2348(8) 0.9030(7) 0.4038(13) 0.099(6) Uani 0.5 1 d D . P C 2
H36C H 0.256908 0.944983 0.402037 0.119 Uiso 0.5 1 calc R . P C 2
H36D H 0.218865 0.908301 0.439011 0.119 Uiso 0.5 1 calc R . P C 2
C37 C 0.2770(3) 0.8418(3) 0.4188(3) 0.0837(16) Uani 1 1 d D . . . .
H37A H 0.311338 0.875241 0.440276 0.100 Uiso 0.5 1 calc R . P C 1
H37B H 0.285338 0.803008 0.451039 0.100 Uiso 0.5 1 calc R . P C 1
H37C H 0.320831 0.854045 0.450659 0.100 Uiso 0.5 1 calc R . P C 2
H37D H 0.263007 0.805527 0.440752 0.100 Uiso 0.5 1 calc R . P C 2
C38 C 0.0736(3) 0.0320(4) 0.1459(4) 0.132(3) Uani 1 1 d . . . . .
H38A H 0.050340 -0.006009 0.116278 0.199 Uiso 1 1 calc GR . . . .
H38B H 0.044659 0.069559 0.140177 0.199 Uiso 1 1 calc GR . . . .
H38C H 0.093358 0.017391 0.194475 0.199 Uiso 1 1 calc GR . . . .
C39 C 0.1241(2) 0.0555(2) 0.1252(3) 0.0765(14) Uani 1 1 d . . . . .
H39 H 0.144345 0.096491 0.153898 0.092 Uiso 1 1 calc R . . . .
C40 C 0.1756(3) -0.0006(3) 0.1464(4) 0.132(3) Uani 1 1 d . . . . .
H40A H 0.196332 -0.005300 0.197034 0.199 Uiso 1 1 calc GR . . . .
H40B H 0.206786 0.012063 0.130173 0.199 Uiso 1 1 calc GR . . . .
H40C H 0.156179 -0.043901 0.125350 0.199 Uiso 1 1 calc GR . . . .
C41 C 0.09789(19) 0.0773(2) 0.0480(3) 0.0630(12) Uani 1 1 d . . . . .
C42 C 0.1041(2) 0.0349(2) -0.0020(4) 0.0822(16) Uani 1 1 d . . . . .
H42 H 0.124501 -0.007673 0.012548 0.099 Uiso 1 1 calc R . . . .
C43 C 0.0816(3) 0.0530(3) -0.0710(3) 0.0885(17) Uani 1 1 d . . . . .
H43 H 0.087615 0.023662 -0.102603 0.106 Uiso 1 1 calc R . . . .
C44 C 0.0501(2) 0.1146(3) -0.0941(3) 0.0781(14) Uani 1 1 d . . . . .
H44 H 0.034304 0.126603 -0.141591 0.094 Uiso 1 1 calc R . . . .
C45 C 0.0412(2) 0.1597(2) -0.0472(2) 0.0589(11) Uani 1 1 d . . . . .
C46 C 0.06631(19) 0.1413(2) 0.0244(2) 0.0530(10) Uani 1 1 d . . . . .
C47 C 0.0037(2) 0.2262(2) -0.0762(2) 0.0709(13) Uani 1 1 d . . . . .
H47 H -0.002047 0.248789 -0.037793 0.085 Uiso 1 1 calc R . . . .
C48 C 0.0410(3) 0.2757(3) -0.1007(3) 0.0981(19) Uani 1 1 d . . . . .
H48A H 0.082331 0.284730 -0.062162 0.147 Uiso 1 1 calc GR . . . .
H48B H 0.017804 0.318399 -0.116198 0.147 Uiso 1 1 calc GR . . . .
H48C H 0.046449 0.255127 -0.139234 0.147 Uiso 1 1 calc GR . . . .
C49 C -0.0627(3) 0.2126(3) -0.1368(3) 0.107(2) Uani 1 1 d . . . . .
H49A H -0.058399 0.197205 -0.177850 0.160 Uiso 1 1 calc GR . . . .
H49B H -0.087443 0.254565 -0.147909 0.160 Uiso 1 1 calc GR . . . .
H49C H -0.084080 0.177574 -0.122811 0.160 Uiso 1 1 calc GR . . . .
C50 C -0.0457(2) 0.1421(2) 0.0402(3) 0.0736(14) Uani 1 1 d . . . . .
H50A H -0.075926 0.164115 -0.002362 0.110 Uiso 1 1 calc GR . . . .
H50B H -0.066819 0.128874 0.068550 0.110 Uiso 1 1 calc GR . . . .
H50C H -0.028542 0.101604 0.028295 0.110 Uiso 1 1 calc GR . . . .
C51 C 0.00873(19) 0.1924(2) 0.0820(2) 0.0546(10) Uani 1 1 d . . . . .
C52 C -0.0031(2) 0.2391(2) 0.1241(3) 0.0624(12) Uani 1 1 d . . . . .
H52 H -0.038686 0.228580 0.131469 0.075 Uiso 1 1 calc R . . . .
C53 C 0.0290(2) 0.2994(2) 0.1577(2) 0.0535(10) Uani 1 1 d . . . . .
C54 C -0.0023(2) 0.3389(3) 0.1966(3) 0.0762(14) Uani 1 1 d . . . . .
H54A H 0.030280 0.356775 0.240276 0.114 Uiso 1 1 calc GR . . . .
H54B H -0.029847 0.308279 0.206497 0.114 Uiso 1 1 calc GR . . . .
H54C H -0.027074 0.376565 0.167654 0.114 Uiso 1 1 calc GR . . . .
C55 C 0.1059(2) 0.3912(2) 0.1808(2) 0.0636(12) Uani 1 1 d . . . . .
H55A H 0.152124 0.390530 0.198380 0.076 Uiso 1 1 calc R . . . .
H55B H 0.096824 0.401153 0.220571 0.076 Uiso 1 1 calc R . . . .
C56 C 0.0789(2) 0.4495(2) 0.1273(3) 0.0692(13) Uani 1 1 d . . . . .
H56A H 0.103744 0.491016 0.147623 0.083 Uiso 1 1 calc R . . . .
H56B H 0.084738 0.437537 0.085785 0.083 Uiso 1 1 calc R . . . .
C57 C 0.0306(3) 0.5433(3) 0.2078(3) 0.111(2) Uani 1 1 d . . . . .
H57A H 0.005258 0.572685 0.222281 0.166 Uiso 1 1 calc GR . . . .
H57B H 0.061618 0.570823 0.200642 0.166 Uiso 1 1 calc GR . . . .
H57C H 0.052331 0.509392 0.243911 0.166 Uiso 1 1 calc GR . . . .
C58 C -0.0117(3) 0.5078(2) 0.1407(3) 0.0769(14) Uani 1 1 d . . . . .
C59 C -0.0761(3) 0.5095(3) 0.1019(3) 0.0937(18) Uani 1 1 d . . . . .
H59 H -0.104612 0.534467 0.113068 0.112 Uiso 1 1 calc R . . . .
C60 C -0.0927(3) 0.4673(3) 0.0419(3) 0.0895(17) Uani 1 1 d . . . . .
H60 H -0.134009 0.459508 0.006588 0.107 Uiso 1 1 calc R . . . .
C61 C -0.0382(3) 0.4402(2) 0.0446(3) 0.0705(13) Uani 1 1 d . . . . .
C62 C -0.0289(3) 0.3937(3) -0.0064(3) 0.0885(16) Uani 1 1 d . . . . .
H62A H -0.069659 0.384431 -0.045849 0.133 Uiso 1 1 calc GR . . . .
H62B H -0.010042 0.350930 0.016667 0.133 Uiso 1 1 calc GR . . . .
H62C H -0.001127 0.415647 -0.023067 0.133 Uiso 1 1 calc GR . . . .
C63 C 0.1823(2) 0.3432(2) 0.0719(2) 0.0558(11) Uani 1 1 d . . . . .
H63A H 0.179758 0.321195 0.029310 0.067 Uiso 1 1 calc R . . . .
H63B H 0.148226 0.377323 0.056447 0.067 Uiso 1 1 calc R . . . .
C64 C 0.3271(2) 0.3328(3) 0.1540(3) 0.0977(19) Uani 1 1 d . . . . .
H64A H 0.324806 0.311587 0.193993 0.147 Uiso 1 1 calc GR . . . .
H64B H 0.366260 0.358700 0.169659 0.147 Uiso 1 1 calc GR . . . .
H64C H 0.326267 0.297467 0.121417 0.147 Uiso 1 1 calc GR . . . .
C65 C 0.2596(3) 0.4565(3) 0.1762(4) 0.122(3) Uani 1 1 d . . . . .
H65A H 0.223208 0.486738 0.155384 0.183 Uiso 1 1 calc GR . . . .
H65B H 0.298300 0.483315 0.192301 0.183 Uiso 1 1 calc GR . . . .
H65C H 0.258604 0.432554 0.215663 0.183 Uiso 1 1 calc GR . . . .
C66 C 0.2726(3) 0.4416(3) 0.0406(4) 0.119(2) Uani 1 1 d . . . . .
H66A H 0.311320 0.468025 0.063794 0.179 Uiso 1 1 calc GR . . . .
H66B H 0.237302 0.472329 0.015271 0.179 Uiso 1 1 calc GR . . . .
H66C H 0.276844 0.409649 0.008037 0.179 Uiso 1 1 calc GR . . . .
C67 C 0.2269(8) 0.2544(13) 0.2556(8) 0.067(6) Uani 0.538(7) 1 d D U P D 1
H67A H 0.268349 0.244397 0.257253 0.080 Uiso 0.538(7) 1 calc R . P D 1
H67B H 0.229253 0.301870 0.271690 0.080 Uiso 0.538(7) 1 calc R . P D 1
C68 C 0.1395(7) 0.1915(11) 0.3110(15) 0.219(10) Uani 0.538(7) 1 d D U P D 1
H68A H 0.122006 0.235854 0.313667 0.328 Uiso 0.538(7) 1 calc GR . P D 1
H68B H 0.138438 0.161460 0.346737 0.328 Uiso 0.538(7) 1 calc GR . P D 1
H68C H 0.114529 0.171606 0.265082 0.328 Uiso 0.538(7) 1 calc GR . P D 1
C69 C 0.2700(10) 0.2446(13) 0.4139(9) 0.190(9) Uani 0.538(7) 1 d D U P D 1
H69A H 0.293664 0.283316 0.408937 0.285 Uiso 0.538(7) 1 calc GR . P D 1
H69B H 0.299205 0.211689 0.446300 0.285 Uiso 0.538(7) 1 calc GR . P D 1
H69C H 0.240797 0.260484 0.431665 0.285 Uiso 0.538(7) 1 calc GR . P D 1
C70 C 0.2589(6) 0.1156(5) 0.3325(6) 0.125(5) Uani 0.538(7) 1 d D U P D 1
H70A H 0.229515 0.086602 0.295193 0.188 Uiso 0.538(7) 1 calc GR . P D 1
H70B H 0.267262 0.095674 0.377493 0.188 Uiso 0.538(7) 1 calc GR . P D 1
H70C H 0.298362 0.119178 0.328459 0.188 Uiso 0.538(7) 1 calc GR . P D 1
C67' C 0.2263(14) 0.2524(19) 0.2507(11) 0.095(11) Uani 0.462(7) 1 d D . P D 2
H67C H 0.258126 0.219024 0.252548 0.114 Uiso 0.462(7) 1 calc R . P D 2
H67D H 0.247679 0.297017 0.260344 0.114 Uiso 0.462(7) 1 calc R . P D 2
C68' C 0.1616(10) 0.1569(10) 0.312(2) 0.242(13) Uani 0.462(7) 1 d D U P D 2
H68D H 0.121655 0.165595 0.271282 0.364 Uiso 0.462(7) 1 calc GR . P D 2
H68E H 0.153801 0.148501 0.352448 0.364 Uiso 0.462(7) 1 calc GR . P D 2
H68F H 0.181873 0.117087 0.303423 0.364 Uiso 0.462(7) 1 calc GR . P D 2
C69' C 0.1746(7) 0.3075(8) 0.3488(7) 0.146(8) Uani 0.462(7) 1 d D U P D 2
H69D H 0.206096 0.338629 0.381313 0.219 Uiso 0.462(7) 1 calc GR . P D 2
H69E H 0.148028 0.290377 0.369559 0.219 Uiso 0.462(7) 1 calc GR . P D 2
H69F H 0.148541 0.331657 0.305707 0.219 Uiso 0.462(7) 1 calc GR . P D 2
C70' C 0.2903(9) 0.2161(13) 0.4119(9) 0.153(7) Uani 0.462(7) 1 d D U P D 2
H70D H 0.309853 0.174455 0.405812 0.230 Uiso 0.462(7) 1 calc GR . P D 2
H70E H 0.279984 0.210454 0.451006 0.230 Uiso 0.462(7) 1 calc GR . P D 2
H70F H 0.319551 0.254124 0.421345 0.230 Uiso 0.462(7) 1 calc GR . P D 2
C71 C 0.2221(2) 0.1750(3) 0.0401(3) 0.0717(13) Uani 1 1 d D . . . .
H71A H 0.238140 0.216668 0.027698 0.086 Uiso 0.5 1 calc R . P E 1
H71B H 0.178640 0.166496 0.004417 0.086 Uiso 0.5 1 calc R . P E 1
H71C H 0.219692 0.220534 0.019615 0.086 Uiso 0.5 1 calc R . P F 2
H71D H 0.184590 0.148705 0.009048 0.086 Uiso 0.5 1 calc R . P F 2
C72 C 0.2639(11) 0.1152(9) 0.0465(18) 0.086(7) Uani 0.5 1 d D . P G 1
H72A H 0.278475 0.115506 0.009878 0.104 Uiso 0.5 1 calc R . P G 1
H72B H 0.242619 0.071551 0.044979 0.104 Uiso 0.5 1 calc R . P G 1
C73 C 0.3182(12) 0.1286(9) 0.1187(14) 0.094(7) Uani 0.5 1 d D . P G 1
H73A H 0.344394 0.087575 0.137513 0.113 Uiso 0.5 1 calc R . P G 1
H73B H 0.345058 0.166506 0.117585 0.113 Uiso 0.5 1 calc R . P G 1
C72' C 0.2813(11) 0.1389(11) 0.0482(19) 0.106(9) Uani 0.5 1 d D . P G 2
H72C H 0.313246 0.171996 0.049644 0.127 Uiso 0.5 1 calc R . P G 2
H72D H 0.272086 0.107097 0.009206 0.127 Uiso 0.5 1 calc R . P G 2
C73' C 0.3050(14) 0.0993(8) 0.1191(14) 0.097(7) Uani 0.5 1 d D . P G 2
H73C H 0.285309 0.053901 0.112609 0.116 Uiso 0.5 1 calc R . P G 2
H73D H 0.351258 0.094342 0.141729 0.116 Uiso 0.5 1 calc R . P G 2
C74 C 0.2824(2) 0.1471(3) 0.1608(3) 0.0854(16) Uani 1 1 d D . . . .
H74A H 0.272062 0.105944 0.180048 0.102 Uiso 0.5 1 calc R . P G 1
H74B H 0.307572 0.178127 0.199443 0.102 Uiso 0.5 1 calc R . P G 1
H74C H 0.273497 0.120732 0.194613 0.102 Uiso 0.5 1 calc R . P G 2
H74D H 0.315198 0.181200 0.186464 0.102 Uiso 0.5 1 calc R . P G 2
Yb1 Yb 0.34139(2) 0.73020(2) 0.34054(2) 0.04560(5) Uani 1 1 d . U . . .
Yb2 Yb 0.15424(2) 0.25745(2) 0.13272(2) 0.04558(5) Uani 1 1 d . . . . .
N1 N 0.43444(15) 0.79784(16) 0.38755(18) 0.0522(8) Uani 1 1 d . . . . .
N2 N 0.41309(15) 0.65691(15) 0.32675(17) 0.0473(8) Uani 1 1 d . . . . .
N3 N 0.48386(17) 0.51936(17) 0.39591(19) 0.0563(9) Uani 1 1 d . . . . .
N4 N 0.06305(15) 0.18986(16) 0.07466(17) 0.0470(8) Uani 1 1 d . . . . .
N5 N 0.08095(16) 0.32215(16) 0.15359(17) 0.0507(8) Uani 1 1 d . . . . .
N6 N 0.01192(19) 0.46506(18) 0.1050(2) 0.0649(10) Uani 1 1 d . . . . .
O1 O 0.27266(13) 0.81834(15) 0.35150(16) 0.0614(8) Uani 1 1 d . . . . .
O2 O 0.22456(13) 0.18111(15) 0.11004(16) 0.0605(7) Uani 1 1 d . . . . .
Si1 Si 0.27517(8) 0.72563(8) 0.14294(7) 0.0770(4) Uani 1 1 d . . . . .
Si2 Si 0.24239(6) 0.60970(7) 0.39363(8) 0.0646(3) Uani 1 1 d . . . . .
Si3 Si 0.25728(7) 0.39216(7) 0.10879(8) 0.0726(4) Uani 1 1 d . . . . .
Si4 Si 0.2238(3) 0.2025(3) 0.3253(3) 0.0832(14) Uani 0.538(7) 1 d D U P D 1
Si4' Si 0.2153(4) 0.2342(5) 0.3294(3) 0.098(2) Uani 0.462(7) 1 d D . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.508(9) . ?
C2 H2 0.9800 . ?
C2 C3 1.503(7) . ?
C2 C4 1.525(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.392(6) . ?
C4 C9 1.399(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(7) . ?
C8 C9 1.408(6) . ?
C8 C10 1.528(7) . ?
C9 N1 1.441(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.513(8) . ?
C10 C12 1.503(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 . ?
C13 C14 1.529(6) . ?
C14 C15 1.400(6) . ?
C14 N1 1.327(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(6) . ?
C16 C17 1.516(5) . ?
C16 N2 1.329(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.525(6) . ?
C18 N2 1.462(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N3 1.447(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.485(6) . ?
C21 C22 1.359(6) . ?
C21 N3 1.379(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.404(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.354(6) . ?
C24 C25 1.487(7) . ?
C24 N3 1.392(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Yb1 2.350(5) . ?
C26 Si1 1.814(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si1 1.859(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si1 1.885(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 Si1 1.876(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 Yb1 2.351(4) . ?
C30 Si2 1.832(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si2 1.870(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 Si2 1.869(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si2 1.877(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 C35 1.495(14) . ?
C34 C35' 1.492(14) . ?
C34 O1 1.452(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9600 . ?
C35 C36 1.50(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.481(12) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C35' C36' 1.49(5) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C36' C37 1.477(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 O1 1.449(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.492(7) . ?
C39 H39 0.9800 . ?
C39 C40 1.529(7) . ?
C39 C41 1.521(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.391(7) . ?
C41 C46 1.412(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.355(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.368(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.399(6) . ?
C45 C46 1.399(6) . ?
C45 C47 1.520(6) . ?
C46 N4 1.441(5) . ?
C47 H47 0.9800 . ?
C47 C48 1.526(7) . ?
C47 C49 1.530(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.528(6) . ?
C51 C52 1.375(6) . ?
C51 N4 1.340(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.395(6) . ?
C53 C54 1.520(6) . ?
C53 N5 1.325(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.517(6) . ?
C55 N5 1.465(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N6 1.447(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.485(7) . ?
C58 C59 1.352(7) . ?
C58 N6 1.384(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.406(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.350(7) . ?
C61 C62 1.488(7) . ?
C61 N6 1.376(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 Yb2 2.356(4) . ?
C63 Si3 1.826(4) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 Si3 1.869(6) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 Si3 1.870(5) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 Si3 1.884(6) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 Yb2 2.384(16) . ?
C67 Si4 1.804(12) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 Si4 1.859(12) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 Si4 1.877(12) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 Si4 1.843(9) . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C67' Yb2 2.30(2) . ?
C67' Si4' 1.818(13) . ?
C68' H68D 0.9600 . ?
C68' H68E 0.9600 . ?
C68' H68F 0.9600 . ?
C68' Si4' 1.874(14) . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
C69' Si4' 1.848(12) . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C70' Si4' 1.871(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C71 H71D 0.9700 . ?
C71 C72 1.477(12) . ?
C71 C72' 1.483(13) . ?
C71 O2 1.454(5) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.51(4) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.503(13) . ?
C72' H72C 0.9700 . ?
C72' H72D 0.9700 . ?
C72' C73' 1.55(4) . ?
C73' H73C 0.9700 . ?
C73' H73D 0.9700 . ?
C73' C74 1.519(12) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C74 H74D 0.9700 . ?
C74 O2 1.453(5) . ?
Yb1 N1 2.339(3) . ?
Yb1 N2 2.302(3) . ?
Yb1 O1 2.415(3) . ?
Yb2 N4 2.324(3) . ?
Yb2 N5 2.307(3) . ?
Yb2 O2 2.402(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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.5 . . ?
C1 C2 C4 111.4(5) . . ?
C3 C2 C1 109.4(5) . . ?
C3 C2 H2 107.5 . . ?
C3 C2 C4 113.3(5) . . ?
C4 C2 H2 107.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 119.1(5) . . ?
C5 C4 C9 118.6(5) . . ?
C9 C4 C2 122.2(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 117.8(5) . . ?
C7 C8 C10 120.0(5) . . ?
C9 C8 C10 122.3(4) . . ?
C4 C9 C8 121.0(4) . . ?
C4 C9 N1 120.1(4) . . ?
C8 C9 N1 118.9(4) . . ?
C8 C10 H10 108.0 . . ?
C11 C10 C8 113.5(5) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 C8 112.3(5) . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 106.8(5) . . ?
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 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 114.8(4) . . ?
N1 C14 C13 120.3(4) . . ?
N1 C14 C15 124.9(4) . . ?
C14 C15 H15 115.1 . . ?
C16 C15 C14 129.7(4) . . ?
C16 C15 H15 115.1 . . ?
C15 C16 C17 114.4(4) . . ?
N2 C16 C15 122.7(4) . . ?
N2 C16 C17 122.8(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
N2 C18 C19 114.0(3) . . ?
C18 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
N3 C19 C18 115.5(4) . . ?
N3 C19 H19A 108.4 . . ?
N3 C19 H19B 108.4 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 130.2(5) . . ?
C22 C21 N3 107.0(4) . . ?
N3 C21 C20 122.8(4) . . ?
C21 C22 H22 125.7 . . ?
C21 C22 C23 108.6(5) . . ?
C23 C22 H22 125.7 . . ?
C22 C23 H23 126.0 . . ?
C24 C23 C22 108.0(4) . . ?
C24 C23 H23 126.0 . . ?
C23 C24 C25 130.7(5) . . ?
C23 C24 N3 107.2(4) . . ?
N3 C24 C25 122.1(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 106.0 . . ?
Yb1 C26 H26A 105.4 . . ?
Yb1 C26 H26B 105.4 . . ?
Si1 C26 H26A 105.4 . . ?
Si1 C26 H26B 105.4 . . ?
Si1 C26 Yb1 127.6(3) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H30A C30 H30B 105.9 . . ?
Yb1 C30 H30A 105.2 . . ?
Yb1 C30 H30B 105.2 . . ?
Si2 C30 H30A 105.2 . . ?
Si2 C30 H30B 105.2 . . ?
Si2 C30 Yb1 128.5(2) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H34A C34 H34B 108.9 . . ?
H34C C34 H34D 108.7 . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C35' C34 H34C 110.5 . . ?
C35' C34 H34D 110.5 . . ?
O1 C34 H34A 110.8 . . ?
O1 C34 H34B 110.8 . . ?
O1 C34 H34C 110.5 . . ?
O1 C34 H34D 110.5 . . ?
O1 C34 C35 104.8(18) . . ?
O1 C34 C35' 106.3(18) . . ?
C34 C35 H35A 111.6 . . ?
C34 C35 H35B 111.6 . . ?
C34 C35 C36 100.7(17) . . ?
H35A C35 H35B 109.4 . . ?
C36 C35 H35A 111.6 . . ?
C36 C35 H35B 111.6 . . ?
C35 C36 H36A 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
C37 C36 C35 102.6(16) . . ?
C37 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C34 C35' H35C 110.5 . . ?
C34 C35' H35D 110.5 . . ?
H35C C35' H35D 108.7 . . ?
C36' C35' C34 106(2) . . ?
C36' C35' H35C 110.5 . . ?
C36' C35' H35D 110.5 . . ?
C35' C36' H36C 111.4 . . ?
C35' C36' H36D 111.4 . . ?
H36C C36' H36D 109.2 . . ?
C37 C36' C35' 102.1(13) . . ?
C37 C36' H36C 111.4 . . ?
C37 C36' H36D 111.4 . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
C36' C37 H37C 110.4 . . ?
C36' C37 H37D 110.4 . . ?
H37A C37 H37B 108.6 . . ?
H37C C37 H37D 108.6 . . ?
O1 C37 C36 106.5(10) . . ?
O1 C37 C36' 106.8(10) . . ?
O1 C37 H37A 110.4 . . ?
O1 C37 H37B 110.4 . . ?
O1 C37 H37C 110.4 . . ?
O1 C37 H37D 110.4 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C38 C39 H39 106.9 . . ?
C38 C39 C40 108.4(5) . . ?
C38 C39 C41 113.6(4) . . ?
C40 C39 H39 106.9 . . ?
C41 C39 H39 106.9 . . ?
C41 C39 C40 113.5(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C39 121.3(4) . . ?
C42 C41 C46 117.4(5) . . ?
C46 C41 C39 121.2(4) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 C41 122.7(5) . . ?
C43 C42 H42 118.6 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.9(5) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C47 118.6(4) . . ?
C46 C45 C44 118.8(4) . . ?
C46 C45 C47 122.6(4) . . ?
C41 C46 N4 119.9(4) . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 N4 119.6(4) . . ?
C45 C47 H47 107.9 . . ?
C45 C47 C48 110.8(4) . . ?
C45 C47 C49 112.2(4) . . ?
C48 C47 H47 107.9 . . ?
C48 C47 C49 109.9(4) . . ?
C49 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C52 C51 C50 115.9(4) . . ?
N4 C51 C50 119.6(4) . . ?
N4 C51 C52 124.5(4) . . ?
C51 C52 H52 114.4 . . ?
C51 C52 C53 131.3(4) . . ?
C53 C52 H52 114.4 . . ?
C52 C53 C54 114.6(4) . . ?
N5 C53 C52 122.8(4) . . ?
N5 C53 C54 122.6(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
N5 C55 H55A 108.5 . . ?
N5 C55 H55B 108.5 . . ?
N5 C55 C56 115.0(4) . . ?
C55 C56 H56A 108.4 . . ?
C55 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
N6 C56 C55 115.3(4) . . ?
N6 C56 H56A 108.4 . . ?
N6 C56 H56B 108.4 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C59 C58 C57 130.8(5) . . ?
C59 C58 N6 106.7(5) . . ?
N6 C58 C57 122.5(5) . . ?
C58 C59 H59 125.7 . . ?
C58 C59 C60 108.6(5) . . ?
C60 C59 H59 125.7 . . ?
C59 C60 H60 126.0 . . ?
C61 C60 C59 107.9(5) . . ?
C61 C60 H60 126.0 . . ?
C60 C61 C62 129.6(6) . . ?
C60 C61 N6 107.4(5) . . ?
N6 C61 C62 122.9(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 106.3 . . ?
Yb2 C63 H63A 106.1 . . ?
Yb2 C63 H63B 106.1 . . ?
Si3 C63 H63A 106.1 . . ?
Si3 C63 H63B 106.1 . . ?
Si3 C63 Yb2 125.1(2) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si3 C64 H64A 109.5 . . ?
Si3 C64 H64B 109.5 . . ?
Si3 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si3 C66 H66A 109.5 . . ?
Si3 C66 H66B 109.5 . . ?
Si3 C66 H66C 109.5 . . ?
H67A C67 H67B 105.8 . . ?
Yb2 C67 H67A 105.0 . . ?
Yb2 C67 H67B 105.0 . . ?
Si4 C67 H67A 105.0 . . ?
Si4 C67 H67B 105.0 . . ?
Si4 C67 Yb2 129.2(10) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si4 C68 H68A 109.5 . . ?
Si4 C68 H68B 109.5 . . ?
Si4 C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si4 C69 H69A 109.5 . . ?
Si4 C69 H69B 109.5 . . ?
Si4 C69 H69C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si4 C70 H70A 109.5 . . ?
Si4 C70 H70B 109.5 . . ?
Si4 C70 H70C 109.5 . . ?
H67C C67' H67D 105.6 . . ?
Yb2 C67' H67C 104.4 . . ?
Yb2 C67' H67D 104.4 . . ?
Si4' C67' H67C 104.4 . . ?
Si4' C67' H67D 104.4 . . ?
Si4' C67' Yb2 131.5(15) . . ?
H68D C68' H68E 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
Si4' C68' H68D 109.5 . . ?
Si4' C68' H68E 109.5 . . ?
Si4' C68' H68F 109.5 . . ?
H69D C69' H69E 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
Si4' C69' H69D 109.5 . . ?
Si4' C69' H69E 109.5 . . ?
Si4' C69' H69F 109.5 . . ?
H70D C70' H70E 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
Si4' C70' H70D 109.5 . . ?
Si4' C70' H70E 109.5 . . ?
Si4' C70' H70F 109.5 . . ?
H71A C71 H71B 109.0 . . ?
H71C C71 H71D 108.5 . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
C72' C71 H71C 110.2 . . ?
C72' C71 H71D 110.2 . . ?
O2 C71 H71A 111.0 . . ?
O2 C71 H71B 111.0 . . ?
O2 C71 H71C 110.2 . . ?
O2 C71 H71D 110.2 . . ?
O2 C71 C72 104.0(13) . . ?
O2 C71 C72' 107.7(14) . . ?
C71 C72 H72A 111.7 . . ?
C71 C72 H72B 111.7 . . ?
C71 C72 C73 100.4(17) . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72A 111.7 . . ?
C73 C72 H72B 111.7 . . ?
C72 C73 H73A 111.5 . . ?
C72 C73 H73B 111.5 . . ?
H73A C73 H73B 109.3 . . ?
C74 C73 C72 101.6(15) . . ?
C74 C73 H73A 111.5 . . ?
C74 C73 H73B 111.5 . . ?
C71 C72' H72C 110.7 . . ?
C71 C72' H72D 110.7 . . ?
C71 C72' C73' 105.0(17) . . ?
H72C C72' H72D 108.8 . . ?
C73' C72' H72C 110.7 . . ?
C73' C72' H72D 110.7 . . ?
C72' C73' H73C 111.6 . . ?
C72' C73' H73D 111.6 . . ?
H73C C73' H73D 109.4 . . ?
C74 C73' C72' 101.0(15) . . ?
C74 C73' H73C 111.6 . . ?
C74 C73' H73D 111.6 . . ?
C73 C74 H74A 110.9 . . ?
C73 C74 H74B 110.9 . . ?
C73' C74 H74C 110.3 . . ?
C73' C74 H74D 110.3 . . ?
H74A C74 H74B 108.9 . . ?
H74C C74 H74D 108.6 . . ?
O2 C74 C73 104.4(12) . . ?
O2 C74 C73' 107.1(13) . . ?
O2 C74 H74A 110.9 . . ?
O2 C74 H74B 110.9 . . ?
O2 C74 H74C 110.3 . . ?
O2 C74 H74D 110.3 . . ?
C26 Yb1 C30 109.34(17) . . ?
C26 Yb1 O1 88.52(14) . . ?
C30 Yb1 O1 87.50(12) . . ?
N1 Yb1 C26 130.57(16) . . ?
N1 Yb1 C30 120.04(13) . . ?
N1 Yb1 O1 95.40(10) . . ?
N2 Yb1 C26 91.96(14) . . ?
N2 Yb1 C30 98.85(13) . . ?
N2 Yb1 N1 79.04(11) . . ?
N2 Yb1 O1 173.06(10) . . ?
C63 Yb2 C67 112.0(4) . . ?
C63 Yb2 O2 86.87(12) . . ?
C67 Yb2 O2 89.0(6) . . ?
C67' Yb2 C63 111.8(7) . . ?
C67' Yb2 N4 127.0(7) . . ?
C67' Yb2 N5 93.6(8) . . ?
C67' Yb2 O2 87.4(8) . . ?
N4 Yb2 C63 121.13(13) . . ?
N4 Yb2 C67 126.9(4) . . ?
N4 Yb2 O2 95.42(10) . . ?
N5 Yb2 C63 97.46(13) . . ?
N5 Yb2 C67 92.0(6) . . ?
N5 Yb2 N4 79.90(11) . . ?
N5 Yb2 O2 174.81(11) . . ?
C9 N1 Yb1 114.5(2) . . ?
C14 N1 C9 117.7(3) . . ?
C14 N1 Yb1 127.7(3) . . ?
C16 N2 C18 119.0(3) . . ?
C16 N2 Yb1 128.2(3) . . ?
C18 N2 Yb1 111.1(2) . . ?
C21 N3 C19 125.7(4) . . ?
C21 N3 C24 109.1(4) . . ?
C24 N3 C19 125.2(4) . . ?
C46 N4 Yb2 114.8(2) . . ?
C51 N4 C46 117.9(3) . . ?
C51 N4 Yb2 127.4(3) . . ?
C53 N5 C55 119.4(3) . . ?
C53 N5 Yb2 127.3(3) . . ?
C55 N5 Yb2 111.6(2) . . ?
C58 N6 C56 125.3(4) . . ?
C61 N6 C56 125.3(4) . . ?
C61 N6 C58 109.4(4) . . ?
C34 O1 Yb1 127.0(3) . . ?
C37 O1 C34 107.3(3) . . ?
C37 O1 Yb1 123.5(3) . . ?
C71 O2 Yb2 121.8(2) . . ?
C74 O2 C71 108.4(3) . . ?
C74 O2 Yb2 128.4(3) . . ?
C26 Si1 C27 115.0(3) . . ?
C26 Si1 C28 111.9(3) . . ?
C26 Si1 C29 109.3(3) . . ?
C27 Si1 C28 106.2(3) . . ?
C27 Si1 C29 107.4(4) . . ?
C29 Si1 C28 106.7(3) . . ?
C30 Si2 C31 112.4(2) . . ?
C30 Si2 C32 111.1(2) . . ?
C30 Si2 C33 113.0(2) . . ?
C31 Si2 C33 105.9(3) . . ?
C32 Si2 C31 108.2(3) . . ?
C32 Si2 C33 105.9(3) . . ?
C63 Si3 C64 110.5(2) . . ?
C63 Si3 C65 111.6(2) . . ?
C63 Si3 C66 113.9(3) . . ?
C64 Si3 C65 107.1(3) . . ?
C64 Si3 C66 106.5(3) . . ?
C65 Si3 C66 106.9(3) . . ?
C67 Si4 C68 110.5(11) . . ?
C67 Si4 C69 110.8(13) . . ?
C67 Si4 C70 113.4(9) . . ?
C68 Si4 C69 108.0(8) . . ?
C70 Si4 C68 107.9(7) . . ?
C70 Si4 C69 106.0(7) . . ?
C67' Si4' C68' 109.1(18) . . ?
C67' Si4' C69' 110.2(12) . . ?
C67' Si4' C70' 115.7(13) . . ?
C69' Si4' C68' 106.9(9) . . ?
C69' Si4' C70' 107.2(7) . . ?
C70' Si4' C68' 107.4(9) . . ?

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

data_3a
_database_code_depnum_ccdc_archive 'CCDC 1568354'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H56 N5 Y'
_chemical_formula_weight         707.81

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

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

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

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

_cell_length_a                   11.7518(16)
_cell_length_b                   17.743(2)
_cell_length_c                   19.507(3)
_cell_angle_alpha                72.717(2)
_cell_angle_beta                 85.830(2)
_cell_angle_gamma                86.011(2)
_cell_volume                     3868.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7862
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      23.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   0.4802
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.541
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39430
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.095
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14116
_reflns_number_gt                8380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.7377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14116
_refine_ls_number_parameters     871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1731
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C25 C 0.7410(5) 0.6371(3) 0.2522(3) 0.0637(17) Uani 1 1 d . . . . .
H25A H 0.725666 0.683821 0.213289 0.096 Uiso 1 1 calc R U . . .
H25B H 0.689716 0.637331 0.292801 0.096 Uiso 1 1 calc R U . . .
H25C H 0.730361 0.591186 0.237502 0.096 Uiso 1 1 calc R U . . .
C24 C 0.8596(5) 0.6356(3) 0.2724(3) 0.0534(14) Uani 1 1 d . . . . .
C23 C 0.9452(6) 0.6833(4) 0.2409(4) 0.0693(18) Uani 1 1 d . . . . .
H23 H 0.940296 0.725468 0.199150 0.083 Uiso 1 1 calc R U . . .
C22 C 1.0416(6) 0.6595(4) 0.2804(4) 0.0717(19) Uani 1 1 d . . . . .
H22 H 1.112008 0.682468 0.269414 0.086 Uiso 1 1 calc R U . . .
C21 C 1.0156(5) 0.5970(4) 0.3378(4) 0.0636(17) Uani 1 1 d . . . . .
C20 C 1.0851(6) 0.5488(5) 0.3980(4) 0.097(3) Uani 1 1 d . . . . .
H20A H 1.095690 0.495596 0.395307 0.145 Uiso 1 1 calc R U . . .
H20B H 1.046193 0.548593 0.443098 0.145 Uiso 1 1 calc R U . . .
H20C H 1.158170 0.571126 0.394472 0.145 Uiso 1 1 calc R U . . .
C19 C 0.8414(5) 0.5176(3) 0.3832(3) 0.0537(15) Uani 1 1 d . . . . .
H19A H 0.760632 0.533020 0.383256 0.064 Uiso 1 1 calc R U . . .
H19B H 0.866003 0.510550 0.431221 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8568(5) 0.4390(3) 0.3675(3) 0.0490(14) Uani 1 1 d . . . . .
H18A H 0.937750 0.425411 0.362732 0.059 Uiso 1 1 calc R U . . .
H18B H 0.823954 0.398510 0.407778 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9934(4) 0.4643(3) 0.2353(3) 0.0503(14) Uani 1 1 d . . . . .
H17A H 1.010478 0.512397 0.244478 0.075 Uiso 1 1 calc R U . . .
H17B H 1.024141 0.464464 0.188331 0.075 Uiso 1 1 calc R U . . .
H17C H 1.026773 0.420014 0.270738 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8650(4) 0.4577(3) 0.2392(3) 0.0389(12) Uani 1 1 d . . . . .
C15 C 0.8183(4) 0.4751(3) 0.1727(3) 0.0423(13) Uani 1 1 d . . . . .
H15 H 0.871710 0.484091 0.133975 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7045(4) 0.4815(3) 0.1538(3) 0.0416(12) Uani 1 1 d . . . . .
C13 C 0.6864(5) 0.5249(4) 0.0756(3) 0.0623(17) Uani 1 1 d . . . . .
H13A H 0.608762 0.520833 0.065458 0.093 Uiso 1 1 calc R U . . .
H13B H 0.737031 0.501849 0.045607 0.093 Uiso 1 1 calc R U . . .
H13C H 0.702042 0.579553 0.066204 0.093 Uiso 1 1 calc R U . . .
C9 C 0.5037(4) 0.4615(3) 0.1709(2) 0.0361(11) Uani 1 1 d . . . . .
C4 C 0.4730(4) 0.4074(3) 0.1353(2) 0.0358(11) Uani 1 1 d . . . . .
C5 C 0.3621(4) 0.4137(3) 0.1131(3) 0.0437(13) Uani 1 1 d . . . . .
H5 H 0.340706 0.378792 0.089552 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2839(4) 0.4694(4) 0.1246(3) 0.0519(15) Uani 1 1 d . . . . .
H6 H 0.209866 0.471410 0.110049 0.062 Uiso 1 1 calc R U . . .
C7 C 0.3144(4) 0.5224(3) 0.1577(3) 0.0524(15) Uani 1 1 d . . . . .
H7 H 0.260627 0.560859 0.164489 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4245(4) 0.5202(3) 0.1815(3) 0.0423(12) Uani 1 1 d . . . . .
C3 C 0.5547(4) 0.3435(3) 0.1189(3) 0.0460(13) Uani 1 1 d . . . . .
H3 H 0.626236 0.342798 0.142044 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5062(5) 0.2623(3) 0.1478(3) 0.0609(16) Uani 1 1 d . . . . .
H2A H 0.486466 0.251718 0.198238 0.091 Uiso 1 1 calc R U . . .
H2B H 0.562343 0.223126 0.140372 0.091 Uiso 1 1 calc R U . . .
H2C H 0.439244 0.260818 0.122924 0.091 Uiso 1 1 calc R U . . .
C1 C 0.5815(6) 0.3609(4) 0.0378(3) 0.079(2) Uani 1 1 d . . . . .
H1A H 0.512648 0.359917 0.014486 0.119 Uiso 1 1 calc R U . . .
H1B H 0.636154 0.321576 0.029013 0.119 Uiso 1 1 calc R U . . .
H1C H 0.612460 0.412148 0.019022 0.119 Uiso 1 1 calc R U . . .
C10 C 0.4557(5) 0.5842(3) 0.2133(3) 0.0544(15) Uani 1 1 d . . . . .
H10 H 0.527894 0.566437 0.236635 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3684(6) 0.5980(4) 0.2705(4) 0.085(2) Uani 1 1 d . . . . .
H11A H 0.397193 0.633996 0.292523 0.128 Uiso 1 1 calc R U . . .
H11B H 0.354773 0.548633 0.306409 0.128 Uiso 1 1 calc R U . . .
H11C H 0.298242 0.619983 0.248657 0.128 Uiso 1 1 calc R U . . .
C12 C 0.4767(7) 0.6601(4) 0.1546(4) 0.088(2) Uani 1 1 d . . . . .
H12A H 0.538365 0.651219 0.122439 0.133 Uiso 1 1 calc R U . . .
H12B H 0.496128 0.699743 0.175567 0.133 Uiso 1 1 calc R U . . .
H12C H 0.408819 0.677532 0.128539 0.133 Uiso 1 1 calc R U . . .
C31 C 0.4597(4) 0.4115(3) 0.4258(3) 0.0433(13) Uani 1 1 d . . . . .
C30 C 0.4048(5) 0.3772(3) 0.4938(3) 0.0529(15) Uani 1 1 d . . . . .
H30 H 0.429016 0.388042 0.534040 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3174(5) 0.3288(4) 0.5015(3) 0.0563(15) Uani 1 1 d . . . . .
C28 C 0.2826(5) 0.3137(4) 0.4403(3) 0.0556(15) Uani 1 1 d . . . . .
H28 H 0.220399 0.282907 0.443603 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3403(4) 0.3443(3) 0.3752(3) 0.0472(13) Uani 1 1 d . . . . .
C33 C 0.5523(4) 0.4616(3) 0.4110(3) 0.0498(14) Uani 1 1 d . . . . .
H33A H 0.600399 0.454417 0.451055 0.060 Uiso 1 1 calc R U . . .
H33B H 0.531759 0.517019 0.388820 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2583(6) 0.2906(4) 0.5739(3) 0.084(2) Uani 1 1 d . . . . .
H32A H 0.290331 0.308086 0.610130 0.126 Uiso 1 1 calc R U . . .
H32B H 0.268867 0.234194 0.585317 0.126 Uiso 1 1 calc R U . . .
H32C H 0.178142 0.305372 0.572268 0.126 Uiso 1 1 calc R U . . .
C26 C 0.3105(5) 0.3227(4) 0.3095(3) 0.0681(19) Uani 1 1 d . . . . .
H26A H 0.293269 0.369985 0.271610 0.102 Uiso 1 1 calc R U . . .
H26B H 0.245163 0.290686 0.321205 0.102 Uiso 1 1 calc R U . . .
H26C H 0.374100 0.293647 0.294022 0.102 Uiso 1 1 calc R U . . .
C39 C 0.6179(4) 0.2275(3) 0.3857(3) 0.0413(12) Uani 1 1 d . . . . .
C38 C 0.5361(5) 0.1733(3) 0.4201(3) 0.0527(14) Uani 1 1 d . . . . .
H38 H 0.498120 0.148634 0.393140 0.063 Uiso 1 1 calc R U . . .
C37 C 0.5107(5) 0.1557(3) 0.4913(4) 0.0581(16) Uani 1 1 d . . . . .
C36 C 0.5706(5) 0.1930(4) 0.5306(3) 0.0620(17) Uani 1 1 d . . . . .
H36 H 0.559291 0.178953 0.580409 0.074 Uiso 1 1 calc R U . . .
C35 C 0.6461(5) 0.2500(3) 0.4964(3) 0.0507(14) Uani 1 1 d . . . . .
C41 C 0.6479(5) 0.2523(3) 0.3112(3) 0.0511(14) Uani 1 1 d . . . . .
H41A H 0.593220 0.240371 0.281369 0.061 Uiso 1 1 calc R U . . .
H41B H 0.725410 0.236888 0.298301 0.061 Uiso 1 1 calc R U . . .
C40 C 0.4201(6) 0.0988(4) 0.5286(4) 0.092(2) Uani 1 1 d . . . . .
H40A H 0.346165 0.121939 0.513899 0.139 Uiso 1 1 calc R U . . .
H40B H 0.422830 0.087804 0.579726 0.139 Uiso 1 1 calc R U . . .
H40C H 0.433654 0.050571 0.515885 0.139 Uiso 1 1 calc R U . . .
C34 C 0.7076(6) 0.2935(4) 0.5352(3) 0.076(2) Uani 1 1 d . . . . .
H34A H 0.788330 0.287983 0.524735 0.114 Uiso 1 1 calc R U . . .
H34B H 0.691124 0.272346 0.585973 0.114 Uiso 1 1 calc R U . . .
H34C H 0.683265 0.348461 0.519950 0.114 Uiso 1 1 calc R U . . .
C61 C 0.3329(5) -0.1391(4) 0.2381(4) 0.0700(18) Uani 1 1 d . . . . .
H61A H 0.303847 -0.095853 0.255371 0.105 Uiso 1 1 calc R U . . .
H61B H 0.321336 -0.188054 0.275002 0.105 Uiso 1 1 calc R U . . .
H61C H 0.293386 -0.138550 0.196512 0.105 Uiso 1 1 calc R U . . .
C62 C 0.4568(5) -0.1314(3) 0.2184(3) 0.0536(15) Uani 1 1 d . . . . .
C63 C 0.5482(5) -0.1767(4) 0.2507(4) 0.0696(18) Uani 1 1 d . . . . .
H63 H 0.544459 -0.220501 0.291177 0.083 Uiso 1 1 calc R U . . .
C64 C 0.6475(5) -0.1459(4) 0.2126(4) 0.0667(18) Uani 1 1 d . . . . .
H64 H 0.721552 -0.166060 0.222893 0.080 Uiso 1 1 calc R U . . .
C65 C 0.6185(5) -0.0819(4) 0.1582(4) 0.0589(16) Uani 1 1 d . . . . .
C66 C 0.6905(5) -0.0263(4) 0.1021(4) 0.080(2) Uani 1 1 d . . . . .
H66A H 0.678544 0.025920 0.107212 0.121 Uiso 1 1 calc R U . . .
H66B H 0.669624 -0.025737 0.055285 0.121 Uiso 1 1 calc R U . . .
H66C H 0.769503 -0.043185 0.107769 0.121 Uiso 1 1 calc R U . . .
C60 C 0.4347(5) -0.0089(3) 0.1137(3) 0.0534(15) Uani 1 1 d . . . . .
H60A H 0.358371 -0.026455 0.113602 0.064 Uiso 1 1 calc R U . . .
H60B H 0.468980 0.000519 0.065293 0.064 Uiso 1 1 calc R U . . .
C59 C 0.4249(4) 0.0684(3) 0.1319(3) 0.0470(14) Uani 1 1 d . . . . .
H59A H 0.500932 0.083949 0.136301 0.056 Uiso 1 1 calc R U . . .
H59B H 0.390763 0.108908 0.092627 0.056 Uiso 1 1 calc R U . . .
C58 C 0.5366(4) 0.0417(3) 0.2630(3) 0.0472(13) Uani 1 1 d . . . . .
H58A H 0.566988 -0.005126 0.251827 0.071 Uiso 1 1 calc R U . . .
H58B H 0.556483 0.039573 0.310466 0.071 Uiso 1 1 calc R U . . .
H58C H 0.567883 0.087343 0.228782 0.071 Uiso 1 1 calc R U . . .
C57 C 0.4080(4) 0.0470(3) 0.2599(3) 0.0365(11) Uani 1 1 d . . . . .
C56 C 0.3491(4) 0.0302(3) 0.3275(3) 0.0422(12) Uani 1 1 d . . . . .
H56 H 0.395841 0.021128 0.365921 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2332(4) 0.0246(3) 0.3471(3) 0.0378(12) Uani 1 1 d . . . . .
C54 C 0.2059(5) -0.0161(4) 0.4266(3) 0.0608(17) Uani 1 1 d . . . . .
H54A H 0.124677 -0.019046 0.435498 0.091 Uiso 1 1 calc R U . . .
H54B H 0.234778 0.013525 0.454940 0.091 Uiso 1 1 calc R U . . .
H54C H 0.241134 -0.068533 0.439526 0.091 Uiso 1 1 calc R U . . .
C50 C 0.0317(4) 0.0436(3) 0.3311(2) 0.0317(11) Uani 1 1 d . . . . .
C45 C -0.0206(4) 0.0977(3) 0.3653(2) 0.0342(11) Uani 1 1 d . . . . .
C46 C -0.1351(4) 0.0910(3) 0.3873(3) 0.0408(12) Uani 1 1 d . . . . .
H46 H -0.170541 0.126098 0.410349 0.049 Uiso 1 1 calc R U . . .
C47 C -0.1973(4) 0.0337(3) 0.3758(3) 0.0475(14) Uani 1 1 d . . . . .
H47 H -0.274481 0.030718 0.390178 0.057 Uiso 1 1 calc R U . . .
C48 C -0.1459(4) -0.0188(3) 0.3433(3) 0.0491(14) Uani 1 1 d . . . . .
H48 H -0.188736 -0.057866 0.336428 0.059 Uiso 1 1 calc R U . . .
C49 C -0.0310(4) -0.0157(3) 0.3200(3) 0.0391(12) Uani 1 1 d . . . . .
C43 C 0.0420(4) 0.1619(3) 0.3817(3) 0.0433(13) Uani 1 1 d . . . . .
H43 H 0.119804 0.162582 0.359861 0.052 Uiso 1 1 calc R U . . .
C42 C -0.0170(5) 0.2434(3) 0.3520(3) 0.0602(16) Uani 1 1 d . . . . .
H42A H -0.032728 0.251658 0.302657 0.090 Uiso 1 1 calc R U . . .
H42B H 0.031894 0.283240 0.355255 0.090 Uiso 1 1 calc R U . . .
H42C H -0.087396 0.246681 0.379517 0.090 Uiso 1 1 calc R U . . .
C44 C 0.0486(6) 0.1453(4) 0.4635(3) 0.0741(19) Uani 1 1 d . . . . .
H44A H -0.027184 0.141757 0.485783 0.111 Uiso 1 1 calc R U . . .
H44B H 0.085542 0.187526 0.472904 0.111 Uiso 1 1 calc R U . . .
H44C H 0.091525 0.096422 0.482648 0.111 Uiso 1 1 calc R U . . .
C51 C 0.0243(5) -0.0790(3) 0.2886(3) 0.0487(14) Uani 1 1 d . . . . .
H51 H 0.094922 -0.058184 0.262119 0.058 Uiso 1 1 calc R U . . .
C53 C -0.0480(6) -0.0992(4) 0.2357(4) 0.078(2) Uani 1 1 d . . . . .
H53A H -0.114934 -0.124546 0.260772 0.116 Uiso 1 1 calc R U . . .
H53B H -0.004429 -0.134249 0.213438 0.116 Uiso 1 1 calc R U . . .
H53C H -0.070403 -0.051679 0.199546 0.116 Uiso 1 1 calc R U . . .
C52 C 0.0581(6) -0.1535(4) 0.3481(3) 0.080(2) Uani 1 1 d . . . . .
H52A H 0.111280 -0.140781 0.377650 0.120 Uiso 1 1 calc R U . . .
H52B H 0.093098 -0.192477 0.327042 0.120 Uiso 1 1 calc R U . . .
H52C H -0.008705 -0.174008 0.377093 0.120 Uiso 1 1 calc R U . . .
C72 C 0.0348(4) 0.0816(3) 0.0785(3) 0.0401(12) Uani 1 1 d . . . . .
C71 C -0.0135(5) 0.1084(3) 0.0109(3) 0.0494(14) Uani 1 1 d . . . . .
H71 H 0.021374 0.093279 -0.027648 0.059 Uiso 1 1 calc R U . . .
C70 C -0.1105(5) 0.1564(3) 0.0011(3) 0.0538(15) Uani 1 1 d . . . . .
C69 C -0.1600(5) 0.1777(3) 0.0599(3) 0.0520(14) Uani 1 1 d . . . . .
H69 H -0.228060 0.208353 0.055211 0.062 Uiso 1 1 calc R U . . .
C68 C -0.1098(4) 0.1542(3) 0.1248(3) 0.0439(13) Uani 1 1 d . . . . .
C74 C 0.1362(4) 0.0336(3) 0.0948(3) 0.0443(13) Uani 1 1 d . . . . .
H74A H 0.191914 0.039590 0.054619 0.053 Uiso 1 1 calc R U . . .
H74B H 0.123992 -0.021570 0.119450 0.053 Uiso 1 1 calc R U . . .
C73 C -0.1635(6) 0.1850(5) -0.0717(3) 0.092(2) Uani 1 1 d . . . . .
H73A H -0.119428 0.163125 -0.105301 0.138 Uiso 1 1 calc R U . . .
H73B H -0.163999 0.241645 -0.088865 0.138 Uiso 1 1 calc R U . . .
H73C H -0.240370 0.168308 -0.066898 0.138 Uiso 1 1 calc R U . . .
C67 C -0.1578(5) 0.1803(4) 0.1880(3) 0.0619(17) Uani 1 1 d . . . . .
H67A H -0.176287 0.134750 0.227425 0.093 Uiso 1 1 calc R U . . .
H67B H -0.225592 0.213480 0.175002 0.093 Uiso 1 1 calc R U . . .
H67C H -0.102242 0.209238 0.202043 0.093 Uiso 1 1 calc R U . . .
C80 C 0.1407(4) 0.2744(3) 0.1157(3) 0.0403(12) Uani 1 1 d . . . . .
C79 C 0.0521(5) 0.3278(3) 0.0825(3) 0.0496(14) Uani 1 1 d . . . . .
H79 H 0.004102 0.352959 0.109862 0.059 Uiso 1 1 calc R U . . .
C78 C 0.0358(5) 0.3429(3) 0.0117(4) 0.0595(16) Uani 1 1 d . . . . .
C77 C 0.1108(5) 0.3052(3) -0.0282(3) 0.0583(16) Uani 1 1 d . . . . .
H77 H 0.104732 0.317242 -0.077564 0.070 Uiso 1 1 calc R U . . .
C76 C 0.1922(5) 0.2511(3) 0.0046(3) 0.0495(14) Uani 1 1 d . . . . .
C81 C 0.1606(5) 0.2511(3) 0.1894(3) 0.0499(14) Uani 1 1 d . . . . .
H81A H 0.096971 0.262430 0.219994 0.060 Uiso 1 1 calc R U . . .
H81B H 0.231986 0.267631 0.200950 0.060 Uiso 1 1 calc R U . . .
C82 C -0.0591(5) 0.3997(4) -0.0242(4) 0.091(2) Uani 1 1 d . . . . .
H82A H -0.123211 0.397786 0.009630 0.136 Uiso 1 1 calc R U . . .
H82B H -0.081871 0.385032 -0.064541 0.136 Uiso 1 1 calc R U . . .
H82C H -0.032446 0.452352 -0.040366 0.136 Uiso 1 1 calc R U . . .
C75 C 0.2715(6) 0.2073(4) -0.0353(3) 0.079(2) Uani 1 1 d . . . . .
H75A H 0.256743 0.225274 -0.085466 0.119 Uiso 1 1 calc R U . . .
H75B H 0.259730 0.151759 -0.016842 0.119 Uiso 1 1 calc R U . . .
H75C H 0.349016 0.216800 -0.029153 0.119 Uiso 1 1 calc R U . . .
N3 N 0.9026(4) 0.5818(3) 0.3335(2) 0.0492(11) Uani 1 1 d . . . . .
N2 N 0.8028(3) 0.4394(2) 0.3013(2) 0.0383(10) Uani 1 1 d . . . . .
N1 N 0.6160(3) 0.4542(2) 0.1985(2) 0.0346(9) Uani 1 1 d . . . . .
N4 N 0.4280(3) 0.3914(2) 0.3671(2) 0.0432(10) Uani 1 1 d . . . . .
N5 N 0.6682(3) 0.2695(2) 0.4237(2) 0.0422(10) Uani 1 1 d . . . . .
N8 N 0.5011(4) -0.0722(3) 0.1617(2) 0.0489(11) Uani 1 1 d . . . . .
N7 N 0.3560(3) 0.0647(2) 0.1991(2) 0.0375(10) Uani 1 1 d . . . . .
N6 N 0.1490(3) 0.0511(2) 0.30288(19) 0.0320(9) Uani 1 1 d . . . . .
N9 N -0.0140(3) 0.1077(2) 0.1346(2) 0.0420(10) Uani 1 1 d . . . . .
N10 N 0.2063(3) 0.2328(2) 0.0768(2) 0.0389(10) Uani 1 1 d . . . . .
Y1 Y 0.62364(4) 0.38678(3) 0.32361(2) 0.03504(15) Uani 1 1 d . . . . .
Y2 Y 0.16970(4) 0.11560(3) 0.17718(2) 0.03345(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
C25 C24 1.472(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 C23 1.351(8) . ?
C24 N3 1.391(7) . ?
C23 C22 1.387(9) . ?
C23 H23 0.9300 . ?
C22 C21 1.355(9) . ?
C22 H22 0.9300 . ?
C21 N3 1.387(7) . ?
C21 C20 1.492(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 N3 1.452(6) . ?
C19 C18 1.511(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 N2 1.478(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C16 1.516(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 N2 1.332(6) . ?
C16 C15 1.386(7) . ?
C15 C14 1.401(7) . ?
C15 H15 0.9300 . ?
C14 N1 1.328(6) . ?
C14 C13 1.514(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 C8 1.399(7) . ?
C9 C4 1.421(7) . ?
C9 N1 1.444(6) . ?
C4 C5 1.390(6) . ?
C4 C3 1.525(7) . ?
C5 C6 1.358(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(7) . ?
C7 H7 0.9300 . ?
C8 C10 1.523(7) . ?
C3 C2 1.517(7) . ?
C3 C1 1.533(8) . ?
C3 H3 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 C12 1.507(8) . ?
C10 C11 1.522(8) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C31 N4 1.378(6) . ?
C31 C33 1.412(7) . ?
C31 C30 1.413(7) . ?
C30 C29 1.356(7) . ?
C30 H30 0.9300 . ?
C29 C28 1.392(7) . ?
C29 C32 1.514(8) . ?
C28 C27 1.372(7) . ?
C28 H28 0.9300 . ?
C27 N4 1.344(6) . ?
C27 C26 1.512(7) . ?
C33 Y1 2.521(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C39 N5 1.382(6) . ?
C39 C38 1.397(7) . ?
C39 C41 1.413(7) . ?
C38 C37 1.346(8) . ?
C38 H38 0.9300 . ?
C37 C36 1.402(8) . ?
C37 C40 1.511(8) . ?
C36 C35 1.377(8) . ?
C36 H36 0.9300 . ?
C35 N5 1.367(6) . ?
C35 C34 1.481(8) . ?
C41 Y1 2.465(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C61 C62 1.484(8) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.368(8) . ?
C62 N8 1.377(7) . ?
C63 C64 1.392(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.346(8) . ?
C64 H64 0.9300 . ?
C65 N8 1.378(7) . ?
C65 C66 1.492(9) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C60 N8 1.452(7) . ?
C60 C59 1.512(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C59 N7 1.476(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C58 C57 1.511(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 N7 1.319(6) . ?
C57 C56 1.403(7) . ?
C56 C55 1.390(7) . ?
C56 H56 0.9300 . ?
C55 N6 1.327(6) . ?
C55 C54 1.525(7) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C50 C49 1.401(6) . ?
C50 C45 1.408(6) . ?
C50 N6 1.447(6) . ?
C45 C46 1.385(6) . ?
C45 C43 1.519(7) . ?
C46 C47 1.372(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.360(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.393(7) . ?
C48 H48 0.9300 . ?
C49 C51 1.520(7) . ?
C43 C42 1.527(7) . ?
C43 C44 1.540(7) . ?
C43 H43 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C51 C53 1.518(7) . ?
C51 C52 1.528(8) . ?
C51 H51 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C72 N9 1.383(6) . ?
C72 C71 1.410(7) . ?
C72 C74 1.413(6) . ?
C71 C70 1.364(7) . ?
C71 H71 0.9300 . ?
C70 C69 1.388(7) . ?
C70 C73 1.523(8) . ?
C69 C68 1.374(7) . ?
C69 H69 0.9300 . ?
C68 N9 1.338(6) . ?
C68 C67 1.500(7) . ?
C74 Y2 2.532(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C80 N10 1.374(6) . ?
C80 C81 1.405(7) . ?
C80 C79 1.414(7) . ?
C79 C78 1.352(8) . ?
C79 H79 0.9300 . ?
C78 C77 1.398(8) . ?
C78 C82 1.513(8) . ?
C77 C76 1.356(7) . ?
C77 H77 0.9300 . ?
C76 N10 1.368(6) . ?
C76 C75 1.493(8) . ?
C81 Y2 2.480(5) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
N2 Y1 2.322(4) . ?
N1 Y1 2.383(4) . ?
N4 Y1 2.397(4) . ?
N5 Y1 2.449(4) . ?
N7 Y2 2.328(4) . ?
N6 Y2 2.380(4) . ?
N9 Y2 2.396(4) . ?
N10 Y2 2.434(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 N3 106.5(5) . . ?
C23 C24 C25 130.4(6) . . ?
N3 C24 C25 123.1(5) . . ?
C24 C23 C22 109.4(6) . . ?
C24 C23 H23 125.3 . . ?
C22 C23 H23 125.3 . . ?
C21 C22 C23 108.2(6) . . ?
C21 C22 H22 125.9 . . ?
C23 C22 H22 125.9 . . ?
C22 C21 N3 107.1(6) . . ?
C22 C21 C20 131.4(6) . . ?
N3 C21 C20 121.4(6) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C19 C18 115.6(4) . . ?
N3 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
N3 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
N2 C18 C19 112.8(4) . . ?
N2 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C16 C15 123.4(4) . . ?
N2 C16 C17 122.5(4) . . ?
C15 C16 C17 114.1(4) . . ?
C16 C15 C14 131.1(5) . . ?
C16 C15 H15 114.4 . . ?
C14 C15 H15 114.4 . . ?
N1 C14 C15 125.4(4) . . ?
N1 C14 C13 120.1(4) . . ?
C15 C14 C13 114.5(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C9 C4 120.4(4) . . ?
C8 C9 N1 119.9(4) . . ?
C4 C9 N1 119.8(4) . . ?
C5 C4 C9 117.9(5) . . ?
C5 C4 C3 118.0(5) . . ?
C9 C4 C3 124.1(4) . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.7(5) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 118.1(5) . . ?
C9 C8 C10 122.6(4) . . ?
C7 C8 C10 119.2(5) . . ?
C2 C3 C4 111.7(4) . . ?
C2 C3 C1 108.8(5) . . ?
C4 C3 C1 111.0(4) . . ?
C2 C3 H3 108.4 . . ?
C4 C3 H3 108.4 . . ?
C1 C3 H3 108.4 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C10 C11 111.1(5) . . ?
C12 C10 C8 110.5(5) . . ?
C11 C10 C8 113.5(5) . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C8 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C31 C33 114.2(4) . . ?
N4 C31 C30 119.0(5) . . ?
C33 C31 C30 126.7(5) . . ?
C29 C30 C31 121.3(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C29 C28 118.2(5) . . ?
C30 C29 C32 122.2(5) . . ?
C28 C29 C32 119.6(5) . . ?
C27 C28 C29 119.9(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
N4 C27 C28 122.4(5) . . ?
N4 C27 C26 116.9(5) . . ?
C28 C27 C26 120.7(5) . . ?
C31 C33 Y1 84.9(3) . . ?
C31 C33 H33A 114.5 . . ?
Y1 C33 H33A 114.5 . . ?
C31 C33 H33B 114.5 . . ?
Y1 C33 H33B 114.5 . . ?
H33A C33 H33B 111.6 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C39 C38 119.9(5) . . ?
N5 C39 C41 113.3(4) . . ?
C38 C39 C41 126.4(5) . . ?
C37 C38 C39 121.8(6) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C37 C36 117.7(5) . . ?
C38 C37 C40 122.0(6) . . ?
C36 C37 C40 120.3(6) . . ?
C35 C36 C37 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
N5 C35 C36 120.9(5) . . ?
N5 C35 C34 116.3(5) . . ?
C36 C35 C34 122.8(5) . . ?
C39 C41 Y1 84.8(3) . . ?
C39 C41 H41A 114.5 . . ?
Y1 C41 H41A 114.5 . . ?
C39 C41 H41B 114.5 . . ?
Y1 C41 H41B 114.5 . . ?
H41A C41 H41B 111.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N8 106.5(5) . . ?
C63 C62 C61 129.6(6) . . ?
N8 C62 C61 123.9(5) . . ?
C62 C63 C64 108.2(6) . . ?
C62 C63 H63 125.9 . . ?
C64 C63 H63 125.9 . . ?
C65 C64 C63 108.5(5) . . ?
C65 C64 H64 125.7 . . ?
C63 C64 H64 125.7 . . ?
C64 C65 N8 107.4(6) . . ?
C64 C65 C66 131.0(6) . . ?
N8 C65 C66 121.6(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C60 C59 115.3(4) . . ?
N8 C60 H60A 108.4 . . ?
C59 C60 H60A 108.4 . . ?
N8 C60 H60B 108.4 . . ?
C59 C60 H60B 108.4 . . ?
H60A C60 H60B 107.5 . . ?
N7 C59 C60 113.4(4) . . ?
N7 C59 H59A 108.9 . . ?
C60 C59 H59A 108.9 . . ?
N7 C59 H59B 108.9 . . ?
C60 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C57 C56 123.0(4) . . ?
N7 C57 C58 122.9(4) . . ?
C56 C57 C58 114.1(4) . . ?
C55 C56 C57 131.3(5) . . ?
C55 C56 H56 114.4 . . ?
C57 C56 H56 114.4 . . ?
N6 C55 C56 125.5(4) . . ?
N6 C55 C54 120.0(4) . . ?
C56 C55 C54 114.6(4) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C50 C45 120.5(4) . . ?
C49 C50 N6 118.6(4) . . ?
C45 C50 N6 120.8(4) . . ?
C46 C45 C50 118.5(4) . . ?
C46 C45 C43 117.6(4) . . ?
C50 C45 C43 123.9(4) . . ?
C47 C46 C45 121.2(5) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 119.9(5) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 121.8(5) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C50 118.0(5) . . ?
C48 C49 C51 119.7(5) . . ?
C50 C49 C51 122.2(4) . . ?
C45 C43 C42 111.9(4) . . ?
C45 C43 C44 110.6(4) . . ?
C42 C43 C44 108.0(5) . . ?
C45 C43 H43 108.7 . . ?
C42 C43 H43 108.7 . . ?
C44 C43 H43 108.7 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C51 C49 113.9(5) . . ?
C53 C51 C52 110.5(5) . . ?
C49 C51 C52 111.0(4) . . ?
C53 C51 H51 107.0 . . ?
C49 C51 H51 107.0 . . ?
C52 C51 H51 107.0 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C72 C71 119.2(4) . . ?
N9 C72 C74 114.5(4) . . ?
C71 C72 C74 126.2(5) . . ?
C70 C71 C72 121.0(5) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C71 C70 C69 117.8(5) . . ?
C71 C70 C73 121.1(5) . . ?
C69 C70 C73 121.0(5) . . ?
C68 C69 C70 121.0(5) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
N9 C68 C69 121.4(5) . . ?
N9 C68 C67 116.5(5) . . ?
C69 C68 C67 122.0(5) . . ?
C72 C74 Y2 85.5(3) . . ?
C72 C74 H74A 114.4 . . ?
Y2 C74 H74A 114.4 . . ?
C72 C74 H74B 114.4 . . ?
Y2 C74 H74B 114.4 . . ?
H74A C74 H74B 111.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N10 C80 C81 114.3(5) . . ?
N10 C80 C79 119.5(5) . . ?
C81 C80 C79 125.6(5) . . ?
C78 C79 C80 121.2(5) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C79 C78 C77 118.0(5) . . ?
C79 C78 C82 121.5(6) . . ?
C77 C78 C82 120.6(6) . . ?
C76 C77 C78 120.6(5) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C77 C76 N10 121.9(5) . . ?
C77 C76 C75 122.6(5) . . ?
N10 C76 C75 115.5(5) . . ?
C80 C81 Y2 84.1(3) . . ?
C80 C81 H81A 114.6 . . ?
Y2 C81 H81A 114.6 . . ?
C80 C81 H81B 114.6 . . ?
Y2 C81 H81B 114.6 . . ?
H81A C81 H81B 111.7 . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C21 N3 C24 108.8(5) . . ?
C21 N3 C19 125.2(5) . . ?
C24 N3 C19 125.9(4) . . ?
C16 N2 C18 118.8(4) . . ?
C16 N2 Y1 127.4(3) . . ?
C18 N2 Y1 113.0(3) . . ?
C14 N1 C9 119.5(4) . . ?
C14 N1 Y1 125.9(3) . . ?
C9 N1 Y1 114.6(3) . . ?
C27 N4 C31 119.0(4) . . ?
C27 N4 Y1 134.7(4) . . ?
C31 N4 Y1 90.7(3) . . ?
C35 N5 C39 118.4(4) . . ?
C35 N5 Y1 133.8(3) . . ?
C39 N5 Y1 86.0(3) . . ?
C62 N8 C65 109.3(5) . . ?
C62 N8 C60 125.4(4) . . ?
C65 N8 C60 125.2(5) . . ?
C57 N7 C59 118.8(4) . . ?
C57 N7 Y2 128.0(3) . . ?
C59 N7 Y2 112.0(3) . . ?
C55 N6 C50 119.6(4) . . ?
C55 N6 Y2 126.2(3) . . ?
C50 N6 Y2 114.2(3) . . ?
C68 N9 C72 119.5(4) . . ?
C68 N9 Y2 134.9(3) . . ?
C72 N9 Y2 91.6(3) . . ?
C76 N10 C80 118.4(4) . . ?
C76 N10 Y2 133.0(3) . . ?
C80 N10 Y2 86.5(3) . . ?
N2 Y1 N1 80.04(13) . . ?
N2 Y1 N4 150.50(15) . . ?
N1 Y1 N4 103.28(13) . . ?
N2 Y1 N5 98.77(13) . . ?
N1 Y1 N5 151.88(14) . . ?
N4 Y1 N5 91.52(13) . . ?
N2 Y1 C41 106.82(17) . . ?
N1 Y1 C41 96.40(15) . . ?
N4 Y1 C41 101.96(17) . . ?
N5 Y1 C41 56.74(16) . . ?
N2 Y1 C33 95.30(15) . . ?
N1 Y1 C33 117.71(16) . . ?
N4 Y1 C33 56.83(15) . . ?
N5 Y1 C33 90.41(16) . . ?
C41 Y1 C33 142.22(18) . . ?
N7 Y2 N6 79.93(13) . . ?
N7 Y2 N9 150.06(14) . . ?
N6 Y2 N9 103.87(13) . . ?
N7 Y2 N10 100.06(13) . . ?
N6 Y2 N10 150.94(13) . . ?
N9 Y2 N10 90.58(13) . . ?
N7 Y2 C81 106.64(17) . . ?
N6 Y2 C81 95.11(15) . . ?
N9 Y2 C81 102.61(17) . . ?
N10 Y2 C81 56.74(15) . . ?
N7 Y2 C74 94.40(15) . . ?
N6 Y2 C74 116.37(15) . . ?
N9 Y2 C74 56.93(15) . . ?
N10 Y2 C74 92.67(15) . . ?
C81 Y2 C74 144.92(17) . . ?

_refine_diff_density_max         1.537
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.082

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

data_1b
_database_code_depnum_ccdc_archive 'CCDC 1568350'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H66 Dy N3 O Si2'
_chemical_formula_sum            'C37 H66 Dy N3 O Si2'
_chemical_formula_weight         787.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   23.352(2)
_cell_length_b                   19.347(2)
_cell_length_c                   21.045(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.3780(10)
_cell_angle_gamma                90
_cell_volume                     8517.9(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.721
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.434
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_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                12257
_reflns_number_total             16689
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         16689
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+6.6455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-Si4 \\sim C67'-Si4'
 with sigma of 0.02
 Si4-C68 \\sim Si4-C69 \\sim Si4-C70 \\sim Si4'-C68' \\sim Si4'-C69' \\sim
Si4'-C70'
 with sigma of 0.02
 C68'-C69' \\sim C69'-C70' \\sim C70'-C68'
 with sigma of 0.02
 C34-C35 \\sim C34-C35'
 with sigma of 0.02
 C35-C36' \\sim C35'-C36
 with sigma of 0.02
 C36'-C37 \\sim C36-C37
 with sigma of 0.02
 C71-C72' \\sim C71-C72
 with sigma of 0.02
 C73-C74 \\sim C73'-C74
 with sigma of 0.02
 C68-C69 \\sim C69-C70 \\sim C70-C68
 with sigma of 0.02
3. Rigid bond restraints
 C68, C69, C70, C68', C69', C70'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si4', C68'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si4', C67'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Dy2, C67'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C68 \\sim C69 \\sim C70 \\sim C68' \\sim C69' \\sim C70': within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C67')=Sof(H67C)=Sof(H67D)=Sof(C68')=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C69')=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70')=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(Si4')=1-FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=
 Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(Si4)=
 FVAR(1)
 Fixed Sof: H34A(0.5) H34B(0.5) H34C(0.5) H34D(0.5) H37A(0.5) H37B(0.5)
 H37C(0.5) H37D(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 C35'(0.5) H35C(0.5) H35D(0.5) C36'(0.5) H36C(0.5) H36D(0.5) H71A(0.5)
 H71B(0.5) H71C(0.5) H71D(0.5) H74A(0.5) H74B(0.5) H74C(0.5) H74D(0.5) C72(0.5)
 H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5) H73B(0.5) C72'(0.5) H72C(0.5) H72D(0.5)
 C73'(0.5) H73C(0.5) H73D(0.5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10), C39(H39), C47(H47)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C30(H30A,H30B), C55(H55A,
 H55B), C56(H56A,H56B), C63(H63A,H63B), C67(H67A,H67B), C67'(H67C,H67D),
 C34(H34A,H34B), C34(H34C,H34D), C37(H37A,H37B), C37(H37C,H37D), C35(H35A,H35B),
  C36(H36A,H36B), C35'(H35C,H35D), C36'(H36C,H36D), C71(H71A,H71B), C71(H71C,
 H71D), C74(H74A,H74B), C74(H74C,H74D), C72(H72A,H72B), C73(H73A,H73B),
 C72'(H72C,H72D), C73'(H73C,H73D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C22(H22), C23(H23), C42(H42), C43(H43),
 C44(H44), C52(H52), C59(H59), C60(H60)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C68'(H68D,H68E,H68F), C69'(H69D,H69E,
 H69F), C70'(H70D,H70E,H70F)
;
_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 0.5498(3) 0.7930(4) 0.5932(5) 0.176(4) Uani 1 1 d . . . . .
H1A H 0.572098 0.813444 0.568985 0.264 Uiso 1 1 calc GR . . . .
H1B H 0.568769 0.749126 0.612533 0.264 Uiso 1 1 calc GR . . . .
H1C H 0.552717 0.822953 0.630854 0.264 Uiso 1 1 calc GR . . . .
C2 C 0.4804(3) 0.7827(2) 0.5415(3) 0.0860(15) Uani 1 1 d . . . . .
H2 H 0.478777 0.748317 0.506513 0.103 Uiso 1 1 calc R . . . .
C3 C 0.4454(3) 0.7529(3) 0.5806(3) 0.1009(18) Uani 1 1 d . . . . .
H3A H 0.448312 0.784304 0.617210 0.151 Uiso 1 1 calc GR . . . .
H3B H 0.464328 0.709439 0.601468 0.151 Uiso 1 1 calc GR . . . .
H3C H 0.401300 0.745883 0.548018 0.151 Uiso 1 1 calc GR . . . .
C4 C 0.4502(2) 0.8485(2) 0.5016(2) 0.0645(11) Uani 1 1 d . . . . .
C5 C 0.4411(2) 0.9046(2) 0.5378(3) 0.0775(13) Uani 1 1 d . . . . .
H5 H 0.451201 0.900206 0.585633 0.093 Uiso 1 1 calc R . . . .
C6 C 0.4175(2) 0.9663(3) 0.5038(3) 0.0890(16) Uani 1 1 d . . . . .
H6 H 0.410822 1.002744 0.528579 0.107 Uiso 1 1 calc R . . . .
C7 C 0.4039(2) 0.9747(2) 0.4340(3) 0.0838(15) Uani 1 1 d . . . . .
H7 H 0.389462 1.017366 0.412407 0.101 Uiso 1 1 calc R . . . .
C8 C 0.41120(19) 0.9206(2) 0.3950(2) 0.0661(11) Uani 1 1 d . . . . .
C9 C 0.43346(17) 0.85686(18) 0.4290(2) 0.0535(9) Uani 1 1 d . . . . .
C10 C 0.3973(2) 0.9322(2) 0.3175(3) 0.0828(15) Uani 1 1 d . . . . .
H10 H 0.404443 0.888367 0.298742 0.099 Uiso 1 1 calc R . . . .
C11 C 0.4402(3) 0.9869(4) 0.3082(3) 0.154(3) Uani 1 1 d . . . . .
H11A H 0.430366 0.990662 0.258977 0.231 Uiso 1 1 calc GR . . . .
H11B H 0.484156 0.973853 0.335003 0.231 Uiso 1 1 calc GR . . . .
H11C H 0.433004 1.030713 0.324981 0.231 Uiso 1 1 calc GR . . . .
C12 C 0.3293(3) 0.9539(4) 0.2723(3) 0.134(3) Uani 1 1 d . . . . .
H12A H 0.301004 0.916824 0.269664 0.202 Uiso 1 1 calc GR . . . .
H12B H 0.323809 0.964994 0.225463 0.202 Uiso 1 1 calc GR . . . .
H12C H 0.319625 0.993811 0.292897 0.202 Uiso 1 1 calc GR . . . .
C13 C 0.5444(2) 0.8412(2) 0.4126(3) 0.0964(18) Uani 1 1 d . . . . .
H13A H 0.558763 0.842977 0.462929 0.145 Uiso 1 1 calc GR . . . .
H13B H 0.530192 0.886280 0.392651 0.145 Uiso 1 1 calc GR . . . .
H13C H 0.578937 0.826640 0.402723 0.145 Uiso 1 1 calc GR . . . .
C14 C 0.48949(18) 0.7903(2) 0.3799(2) 0.0593(10) Uani 1 1 d . . . . .
C15 C 0.49925(19) 0.7363(2) 0.3416(2) 0.0601(10) Uani 1 1 d . . . . .
H15 H 0.533098 0.742653 0.330258 0.072 Uiso 1 1 calc R . . . .
C16 C 0.46584(17) 0.67445(18) 0.31791(19) 0.0499(9) Uani 1 1 d . . . . .
C17 C 0.4930(2) 0.6260(2) 0.2811(2) 0.0676(11) Uani 1 1 d . . . . .
H17A H 0.513901 0.587833 0.311823 0.101 Uiso 1 1 calc GR . . . .
H17B H 0.523301 0.650612 0.270295 0.101 Uiso 1 1 calc GR . . . .
H17C H 0.458954 0.609094 0.238009 0.101 Uiso 1 1 calc GR . . . .
C18 C 0.38938(18) 0.58744(18) 0.3116(2) 0.0554(9) Uani 1 1 d . . . . .
H18A H 0.397024 0.569076 0.273197 0.066 Uiso 1 1 calc R . . . .
H18B H 0.343496 0.589267 0.295415 0.066 Uiso 1 1 calc R . . . .
C19 C 0.41828(19) 0.5383(2) 0.3746(2) 0.0614(10) Uani 1 1 d . . . . .
H19A H 0.414841 0.559407 0.414564 0.074 Uiso 1 1 calc R . . . .
H19B H 0.393067 0.496252 0.362761 0.074 Uiso 1 1 calc R . . . .
C20 C 0.5306(2) 0.6085(2) 0.4945(2) 0.0798(14) Uani 1 1 d . . . . .
H20A H 0.572375 0.620931 0.530143 0.120 Uiso 1 1 calc GR . . . .
H20B H 0.504617 0.594142 0.516873 0.120 Uiso 1 1 calc GR . . . .
H20C H 0.511259 0.647645 0.464592 0.120 Uiso 1 1 calc GR . . . .
C21 C 0.5362(2) 0.5506(2) 0.4508(2) 0.0622(11) Uani 1 1 d . . . . .
C22 C 0.5894(2) 0.5180(2) 0.4554(3) 0.0746(13) Uani 1 1 d . . . . .
H22 H 0.631187 0.527822 0.488047 0.090 Uiso 1 1 calc R . . . .
C23 C 0.5708(2) 0.4670(2) 0.4025(3) 0.0779(13) Uani 1 1 d . . . . .
H23 H 0.597964 0.437730 0.393515 0.094 Uiso 1 1 calc R . . . .
C24 C 0.5061(2) 0.4682(2) 0.3669(2) 0.0659(11) Uani 1 1 d . . . . .
C25 C 0.4614(2) 0.4246(2) 0.3072(3) 0.0910(16) Uani 1 1 d . . . . .
H25A H 0.438483 0.453170 0.266374 0.137 Uiso 1 1 calc GR . . . .
H25B H 0.431658 0.402424 0.320687 0.137 Uiso 1 1 calc GR . . . .
H25C H 0.485185 0.390230 0.296164 0.137 Uiso 1 1 calc GR . . . .
C26 C 0.2636(2) 0.7135(3) 0.2211(2) 0.0809(14) Uani 1 1 d . . . . .
H26A H 0.249057 0.666214 0.218940 0.097 Uiso 1 1 calc R . . . .
H26B H 0.227547 0.742600 0.214548 0.097 Uiso 1 1 calc R . . . .
C27 C 0.2008(3) 0.7425(4) 0.0593(3) 0.138(3) Uani 1 1 d . . . . .
H27A H 0.172819 0.703323 0.048773 0.207 Uiso 1 1 calc GR . . . .
H27B H 0.211446 0.750238 0.020758 0.207 Uiso 1 1 calc GR . . . .
H27C H 0.179857 0.782633 0.065815 0.207 Uiso 1 1 calc GR . . . .
C28 C 0.3132(3) 0.6475(3) 0.1227(3) 0.0994(17) Uani 1 1 d . . . . .
H28A H 0.354086 0.639243 0.162060 0.149 Uiso 1 1 calc GR . . . .
H28B H 0.318566 0.655663 0.080718 0.149 Uiso 1 1 calc GR . . . .
H28C H 0.286215 0.607923 0.115648 0.149 Uiso 1 1 calc GR . . . .
C29 C 0.3319(3) 0.7990(3) 0.1552(4) 0.137(3) Uani 1 1 d . . . . .
H29A H 0.314218 0.840839 0.163599 0.206 Uiso 1 1 calc GR . . . .
H29B H 0.338520 0.804307 0.113633 0.206 Uiso 1 1 calc GR . . . .
H29C H 0.372004 0.789375 0.195352 0.206 Uiso 1 1 calc GR . . . .
C30 C 0.31516(17) 0.65950(19) 0.4182(2) 0.0549(9) Uani 1 1 d . . . . .
H30A H 0.350102 0.626766 0.439037 0.066 Uiso 1 1 calc R . . . .
H30B H 0.318365 0.689451 0.456642 0.066 Uiso 1 1 calc R . . . .
C31 C 0.2379(3) 0.5330(3) 0.3378(3) 0.112(2) Uani 1 1 d . . . . .
H31A H 0.232725 0.548922 0.292373 0.167 Uiso 1 1 calc GR . . . .
H31B H 0.202040 0.504637 0.331661 0.167 Uiso 1 1 calc GR . . . .
H31C H 0.276496 0.506495 0.360152 0.167 Uiso 1 1 calc GR . . . .
C32 C 0.1690(2) 0.6627(3) 0.3459(3) 0.0938(16) Uani 1 1 d . . . . .
H32A H 0.170050 0.701730 0.374558 0.141 Uiso 1 1 calc GR . . . .
H32B H 0.131678 0.635473 0.336048 0.141 Uiso 1 1 calc GR . . . .
H32C H 0.167857 0.678638 0.302107 0.141 Uiso 1 1 calc GR . . . .
C33 C 0.2351(3) 0.5735(3) 0.4741(3) 0.0980(17) Uani 1 1 d . . . . .
H33A H 0.271551 0.545018 0.501350 0.147 Uiso 1 1 calc GR . . . .
H33B H 0.196865 0.546316 0.458598 0.147 Uiso 1 1 calc GR . . . .
H33C H 0.233302 0.611069 0.502895 0.147 Uiso 1 1 calc GR . . . .
C38 C 0.0725(3) 0.0329(4) 0.1502(4) 0.164(4) Uani 1 1 d . . . . .
H38A H 0.052544 -0.007673 0.123259 0.246 Uiso 1 1 calc GR . . . .
H38B H 0.040997 0.068439 0.140402 0.246 Uiso 1 1 calc GR . . . .
H38C H 0.091695 0.022051 0.199898 0.246 Uiso 1 1 calc GR . . . .
C39 C 0.1223(2) 0.0575(2) 0.1304(3) 0.0861(15) Uani 1 1 d . . . . .
H39 H 0.140697 0.099339 0.158356 0.103 Uiso 1 1 calc R . . . .
C40 C 0.1753(3) 0.0042(4) 0.1546(4) 0.153(3) Uani 1 1 d . . . . .
H40A H 0.195926 0.002135 0.205472 0.229 Uiso 1 1 calc GR . . . .
H40B H 0.206035 0.017009 0.137922 0.229 Uiso 1 1 calc GR . . . .
H40C H 0.157656 -0.040203 0.135745 0.229 Uiso 1 1 calc GR . . . .
C41 C 0.09660(18) 0.0782(2) 0.0527(3) 0.0674(12) Uani 1 1 d . . . . .
C42 C 0.1035(2) 0.0353(2) 0.0038(3) 0.0907(17) Uani 1 1 d . . . . .
H42 H 0.124078 -0.006931 0.019069 0.109 Uiso 1 1 calc R . . . .
C43 C 0.0814(3) 0.0529(3) -0.0656(3) 0.0988(18) Uani 1 1 d . . . . .
H43 H 0.087759 0.023468 -0.096793 0.119 Uiso 1 1 calc R . . . .
C44 C 0.0498(2) 0.1140(3) -0.0893(3) 0.0835(14) Uani 1 1 d . . . . .
H44 H 0.034077 0.125509 -0.136978 0.100 Uiso 1 1 calc R . . . .
C45 C 0.04057(19) 0.1593(2) -0.0434(2) 0.0633(11) Uani 1 1 d . . . . .
C46 C 0.06475(16) 0.14181(18) 0.0281(2) 0.0538(9) Uani 1 1 d . . . . .
C47 C 0.0035(2) 0.2257(2) -0.0731(2) 0.0733(12) Uani 1 1 d . . . . .
H47 H -0.002400 0.248685 -0.034989 0.088 Uiso 1 1 calc R . . . .
C48 C 0.0398(3) 0.2749(3) -0.0988(3) 0.1015(18) Uani 1 1 d . . . . .
H48A H 0.080706 0.285272 -0.060358 0.152 Uiso 1 1 calc GR . . . .
H48B H 0.015767 0.316904 -0.115523 0.152 Uiso 1 1 calc GR . . . .
H48C H 0.045621 0.253679 -0.136723 0.152 Uiso 1 1 calc GR . . . .
C49 C -0.0629(2) 0.2118(3) -0.1344(3) 0.1070(18) Uani 1 1 d . . . . .
H49A H -0.058264 0.191446 -0.173406 0.160 Uiso 1 1 calc GR . . . .
H49B H -0.085886 0.254598 -0.149281 0.160 Uiso 1 1 calc GR . . . .
H49C H -0.086071 0.180785 -0.118640 0.160 Uiso 1 1 calc GR . . . .
C50 C -0.04763(19) 0.1433(2) 0.0439(3) 0.0798(14) Uani 1 1 d . . . . .
H50A H -0.075381 0.162882 -0.001324 0.120 Uiso 1 1 calc GR . . . .
H50B H -0.071436 0.134751 0.070370 0.120 Uiso 1 1 calc GR . . . .
H50C H -0.030299 0.100544 0.036913 0.120 Uiso 1 1 calc GR . . . .
C51 C 0.00667(18) 0.19347(19) 0.0847(2) 0.0572(10) Uani 1 1 d . . . . .
C52 C -0.00465(19) 0.2411(2) 0.1271(2) 0.0621(11) Uani 1 1 d . . . . .
H52 H -0.039848 0.231083 0.135074 0.075 Uiso 1 1 calc R . . . .
C53 C 0.02774(18) 0.3015(2) 0.1597(2) 0.0556(10) Uani 1 1 d . . . . .
C54 C -0.0019(2) 0.3419(2) 0.1997(3) 0.0811(14) Uani 1 1 d . . . . .
H54A H 0.031256 0.358894 0.243401 0.122 Uiso 1 1 calc GR . . . .
H54B H -0.029894 0.312226 0.209632 0.122 Uiso 1 1 calc GR . . . .
H54C H -0.025906 0.380173 0.171205 0.122 Uiso 1 1 calc GR . . . .
C55 C 0.10535(19) 0.3923(2) 0.1819(2) 0.0642(11) Uani 1 1 d . . . . .
H55A H 0.151407 0.391053 0.199387 0.077 Uiso 1 1 calc R . . . .
H55B H 0.096607 0.403192 0.221732 0.077 Uiso 1 1 calc R . . . .
C56 C 0.0787(2) 0.4499(2) 0.1275(3) 0.0717(12) Uani 1 1 d . . . . .
H56A H 0.103704 0.491300 0.147239 0.086 Uiso 1 1 calc R . . . .
H56B H 0.084206 0.437034 0.086034 0.086 Uiso 1 1 calc R . . . .
C57 C 0.0317(3) 0.5461(3) 0.2072(3) 0.110(2) Uani 1 1 d . . . . .
H57A H 0.007209 0.578906 0.219154 0.165 Uiso 1 1 calc GR . . . .
H57B H 0.064803 0.569846 0.200627 0.165 Uiso 1 1 calc GR . . . .
H57C H 0.050649 0.513048 0.244882 0.165 Uiso 1 1 calc GR . . . .
C58 C -0.0108(3) 0.5098(2) 0.1406(3) 0.0788(13) Uani 1 1 d . . . . .
C59 C -0.0751(3) 0.5121(3) 0.1019(3) 0.0968(17) Uani 1 1 d . . . . .
H59 H -0.103064 0.537918 0.112927 0.116 Uiso 1 1 calc R . . . .
C60 C -0.0926(3) 0.4694(3) 0.0424(3) 0.0920(16) Uani 1 1 d . . . . .
H60 H -0.133908 0.461563 0.007481 0.110 Uiso 1 1 calc R . . . .
C61 C -0.0383(2) 0.4416(2) 0.0450(2) 0.0696(12) Uani 1 1 d . . . . .
C62 C -0.0298(3) 0.3938(2) -0.0059(3) 0.0902(15) Uani 1 1 d . . . . .
H62A H -0.070812 0.383297 -0.044244 0.135 Uiso 1 1 calc GR . . . .
H62B H -0.009867 0.351877 0.018114 0.135 Uiso 1 1 calc GR . . . .
H62C H -0.003377 0.415493 -0.024372 0.135 Uiso 1 1 calc GR . . . .
C63 C 0.18298(18) 0.34487(19) 0.0720(2) 0.0565(10) Uani 1 1 d . . . . .
H63A H 0.180481 0.322785 0.029501 0.068 Uiso 1 1 calc R . . . .
H63B H 0.149005 0.378960 0.056442 0.068 Uiso 1 1 calc R . . . .
C64 C 0.3273(2) 0.3334(3) 0.1554(3) 0.0994(17) Uani 1 1 d . . . . .
H64A H 0.325151 0.313170 0.195978 0.149 Uiso 1 1 calc GR . . . .
H64B H 0.366478 0.358789 0.170500 0.149 Uiso 1 1 calc GR . . . .
H64C H 0.325824 0.297503 0.123226 0.149 Uiso 1 1 calc GR . . . .
C65 C 0.2596(3) 0.4577(3) 0.1769(3) 0.121(2) Uani 1 1 d . . . . .
H65A H 0.224033 0.488685 0.155175 0.182 Uiso 1 1 calc GR . . . .
H65B H 0.298781 0.483539 0.194291 0.182 Uiso 1 1 calc GR . . . .
H65C H 0.257020 0.433984 0.215539 0.182 Uiso 1 1 calc GR . . . .
C66 C 0.2739(3) 0.4424(3) 0.0422(3) 0.116(2) Uani 1 1 d . . . . .
H66A H 0.276350 0.410643 0.008448 0.174 Uiso 1 1 calc GR . . . .
H66B H 0.313630 0.466868 0.065608 0.174 Uiso 1 1 calc GR . . . .
H66C H 0.239898 0.474740 0.018115 0.174 Uiso 1 1 calc GR . . . .
C67 C 0.2275(8) 0.2533(12) 0.2568(9) 0.097(8) Uani 0.492(7) 1 d D . P A 1
H67A H 0.268007 0.241202 0.257284 0.117 Uiso 0.492(7) 1 calc R . P A 1
H67B H 0.231928 0.301076 0.272236 0.117 Uiso 0.492(7) 1 calc R . P A 1
C68 C 0.1430(7) 0.1979(11) 0.3170(16) 0.197(9) Uani 0.492(7) 1 d D U P A 1
H68A H 0.130441 0.240426 0.330664 0.295 Uiso 0.492(7) 1 calc GR . P A 1
H68B H 0.139689 0.160807 0.345572 0.295 Uiso 0.492(7) 1 calc GR . P A 1
H68C H 0.115503 0.188651 0.267954 0.295 Uiso 0.492(7) 1 calc GR . P A 1
C69 C 0.2752(10) 0.2469(13) 0.4181(10) 0.177(8) Uani 0.492(7) 1 d D U P A 1
H69A H 0.289890 0.291186 0.410829 0.265 Uiso 0.492(7) 1 calc GR . P A 1
H69B H 0.311255 0.218246 0.445892 0.265 Uiso 0.492(7) 1 calc GR . P A 1
H69C H 0.249282 0.252861 0.442559 0.265 Uiso 0.492(7) 1 calc GR . P A 1
C70 C 0.2589(7) 0.1170(5) 0.3346(6) 0.146(7) Uani 0.492(7) 1 d D U P A 1
H70A H 0.233190 0.092861 0.291374 0.219 Uiso 0.492(7) 1 calc GR . P A 1
H70B H 0.258067 0.092527 0.373905 0.219 Uiso 0.492(7) 1 calc GR . P A 1
H70C H 0.302098 0.119875 0.340831 0.219 Uiso 0.492(7) 1 calc GR . P A 1
C67' C 0.2317(9) 0.2569(9) 0.2587(7) 0.071(6) Uani 0.508(7) 1 d D U P A 2
H67C H 0.264663 0.224621 0.262018 0.085 Uiso 0.508(7) 1 calc R . P A 2
H67D H 0.251380 0.302283 0.267870 0.085 Uiso 0.508(7) 1 calc R . P A 2
C68' C 0.1623(8) 0.1605(8) 0.3171(17) 0.211(10) Uani 0.508(7) 1 d D U P A 2
H68D H 0.125025 0.166204 0.272695 0.316 Uiso 0.508(7) 1 calc GR . P A 2
H68E H 0.149753 0.156185 0.354599 0.316 Uiso 0.508(7) 1 calc GR . P A 2
H68F H 0.184830 0.119530 0.315344 0.316 Uiso 0.508(7) 1 calc GR . P A 2
C69' C 0.1749(6) 0.3110(7) 0.3525(6) 0.140(6) Uani 0.508(7) 1 d D U P A 2
H69D H 0.202410 0.350781 0.366248 0.209 Uiso 0.508(7) 1 calc GR . P A 2
H69E H 0.164373 0.298711 0.390250 0.209 Uiso 0.508(7) 1 calc GR . P A 2
H69F H 0.136492 0.321579 0.310634 0.209 Uiso 0.508(7) 1 calc GR . P A 2
C70' C 0.2901(8) 0.2194(11) 0.4182(9) 0.152(6) Uani 0.508(7) 1 d D U P A 2
H70D H 0.310339 0.178477 0.411957 0.227 Uiso 0.508(7) 1 calc GR . P A 2
H70E H 0.278681 0.212394 0.456236 0.227 Uiso 0.508(7) 1 calc GR . P A 2
H70F H 0.319082 0.257708 0.429242 0.227 Uiso 0.508(7) 1 calc GR . P A 2
Dy1 Dy 0.34136(2) 0.73122(2) 0.34160(2) 0.04542(6) Uani 1 1 d . . . . .
Dy2 Dy 0.15488(2) 0.25777(2) 0.13498(2) 0.04679(6) Uani 1 1 d . U . . .
N1 N 0.43681(13) 0.79891(14) 0.38838(16) 0.0504(7) Uani 1 1 d . . . . .
N2 N 0.41504(13) 0.65787(14) 0.32749(15) 0.0477(7) Uani 1 1 d . . . . .
N3 N 0.48477(15) 0.51990(16) 0.39646(17) 0.0559(8) Uani 1 1 d . . . . .
N4 N 0.06098(13) 0.19037(15) 0.07816(16) 0.0502(7) Uani 1 1 d . . . . .
N5 N 0.07969(14) 0.32306(15) 0.15548(16) 0.0516(7) Uani 1 1 d . . . . .
N6 N 0.01171(17) 0.46613(16) 0.1051(2) 0.0646(9) Uani 1 1 d . . . . .
O1 O 0.27010(12) 0.81960(14) 0.35204(14) 0.0628(7) Uani 1 1 d . . . . .
O2 O 0.22762(12) 0.18035(14) 0.11375(15) 0.0638(7) Uani 1 1 d . . . . .
Si1 Si 0.27508(7) 0.72547(7) 0.14184(7) 0.0767(4) Uani 1 1 d . . . . .
Si2 Si 0.24233(6) 0.60870(6) 0.39456(7) 0.0644(3) Uani 1 1 d . . . . .
Si3 Si 0.25788(6) 0.39326(6) 0.10973(8) 0.0730(4) Uani 1 1 d . . . . .
Si4 Si 0.2268(3) 0.2049(3) 0.3304(3) 0.0852(14) Uani 0.492(7) 1 d D . P A 1
Si4' Si 0.2163(3) 0.2381(4) 0.3342(3) 0.0955(15) Uani 0.508(7) 1 d D U P A 2
C34 C 0.2088(2) 0.8430(3) 0.2982(3) 0.0864(15) Uani 1 1 d D . . . .
H34A H 0.180820 0.804213 0.275517 0.104 Uiso 0.5 1 calc R . P B 1
H34B H 0.213901 0.870197 0.262293 0.104 Uiso 0.5 1 calc R . P B 1
H34C H 0.177684 0.805909 0.284808 0.104 Uiso 0.5 1 calc R . P C 2
H34D H 0.212610 0.858140 0.256269 0.104 Uiso 0.5 1 calc R . P C 2
C37 C 0.2765(2) 0.8434(3) 0.4201(3) 0.0842(15) Uani 1 1 d D . . . .
H37A H 0.320483 0.856246 0.450570 0.101 Uiso 0.5 1 calc R . P D 1
H37B H 0.263925 0.807367 0.443389 0.101 Uiso 0.5 1 calc R . P D 1
H37C H 0.311095 0.876630 0.440526 0.101 Uiso 0.5 1 calc R . P E 2
H37D H 0.285554 0.804879 0.452675 0.101 Uiso 0.5 1 calc R . P E 2
C35 C 0.1832(11) 0.8861(15) 0.3385(14) 0.135(13) Uani 0.5 1 d D . P F 1
H35A H 0.163518 0.927520 0.311778 0.162 Uiso 0.5 1 calc R . P F 1
H35B H 0.150841 0.860364 0.345619 0.162 Uiso 0.5 1 calc R . P F 1
C36 C 0.2337(7) 0.9045(7) 0.4052(13) 0.100(6) Uani 0.5 1 d D . P F 1
H36A H 0.218636 0.910021 0.441073 0.120 Uiso 0.5 1 calc R . P F 1
H36B H 0.254845 0.946580 0.402082 0.120 Uiso 0.5 1 calc R . P F 1
C35' C 0.1887(16) 0.9018(13) 0.3298(14) 0.126(12) Uani 0.5 1 d D . P F 2
H35C H 0.142574 0.907275 0.307837 0.152 Uiso 0.5 1 calc R . P F 2
H35D H 0.208422 0.945000 0.326723 0.152 Uiso 0.5 1 calc R . P F 2
C36' C 0.2146(6) 0.8761(7) 0.4066(12) 0.084(4) Uani 0.5 1 d D . P F 2
H36C H 0.220896 0.914230 0.438988 0.100 Uiso 0.5 1 calc R . P F 2
H36D H 0.185785 0.842802 0.411491 0.100 Uiso 0.5 1 calc R . P F 2
C71 C 0.2857(2) 0.1472(3) 0.1645(3) 0.0868(15) Uani 1 1 d D . . . .
H71A H 0.275543 0.107097 0.185235 0.104 Uiso 0.5 1 calc R . P G 1
H71B H 0.310840 0.179074 0.202207 0.104 Uiso 0.5 1 calc R . P G 1
H71C H 0.278044 0.122228 0.199959 0.104 Uiso 0.5 1 calc R . P H 2
H71D H 0.319141 0.181041 0.188081 0.104 Uiso 0.5 1 calc R . P H 2
C74 C 0.2235(2) 0.1725(2) 0.0433(2) 0.0764(13) Uani 1 1 d D . . . .
H74A H 0.238529 0.213833 0.029353 0.092 Uiso 0.5 1 calc R . P I 1
H74B H 0.179808 0.163494 0.008782 0.092 Uiso 0.5 1 calc R . P I 1
H74C H 0.219610 0.217331 0.021166 0.092 Uiso 0.5 1 calc R . P J 2
H74D H 0.186448 0.144926 0.013830 0.092 Uiso 0.5 1 calc R . P J 2
C72 C 0.3219(9) 0.1260(10) 0.1236(12) 0.095(6) Uani 0.5 1 d D . P K 1
H72A H 0.346901 0.084504 0.142990 0.113 Uiso 0.5 1 calc R . P K 1
H72B H 0.349688 0.162694 0.122234 0.113 Uiso 0.5 1 calc R . P K 1
C73 C 0.2652(11) 0.1127(8) 0.049(2) 0.095(6) Uani 0.5 1 d D . P K 1
H73A H 0.279153 0.113504 0.011640 0.114 Uiso 0.5 1 calc R . P K 1
H73B H 0.244019 0.069087 0.047012 0.114 Uiso 0.5 1 calc R . P K 1
C72' C 0.3039(11) 0.0977(8) 0.1199(12) 0.090(5) Uani 0.5 1 d D . P K 2
H72C H 0.349549 0.088689 0.142123 0.108 Uiso 0.5 1 calc R . P K 2
H72D H 0.281139 0.054186 0.112312 0.108 Uiso 0.5 1 calc R . P K 2
C73' C 0.2835(11) 0.1372(9) 0.051(2) 0.101(8) Uani 0.5 1 d D . P K 2
H73C H 0.315754 0.170509 0.054727 0.121 Uiso 0.5 1 calc R . P K 2
H73D H 0.275160 0.106182 0.012005 0.121 Uiso 0.5 1 calc R . P K 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 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.512(8) . ?
C2 H2 0.9800 . ?
C2 C3 1.508(7) . ?
C2 C4 1.516(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.395(6) . ?
C4 C9 1.408(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(6) . ?
C8 C9 1.405(5) . ?
C8 C10 1.532(6) . ?
C9 N1 1.433(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.529(7) . ?
C10 C12 1.503(6) . ?
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 . ?
C13 C14 1.518(5) . ?
C14 C15 1.398(5) . ?
C14 N1 1.330(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(5) . ?
C16 C17 1.522(5) . ?
C16 N2 1.328(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.523(5) . ?
C18 N2 1.466(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N3 1.454(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.491(6) . ?
C21 C22 1.358(6) . ?
C21 N3 1.372(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.357(6) . ?
C24 C25 1.488(6) . ?
C24 N3 1.382(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Dy1 2.399(4) . ?
C26 Si1 1.818(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si1 1.859(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si1 1.883(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 Si1 1.879(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 Dy1 2.404(4) . ?
C30 Si2 1.831(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si2 1.863(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 Si2 1.874(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si2 1.883(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.478(7) . ?
C39 H39 0.9800 . ?
C39 C40 1.515(7) . ?
C39 C41 1.524(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.386(7) . ?
C41 C46 1.411(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.358(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.366(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(6) . ?
C45 C46 1.395(6) . ?
C45 C47 1.518(6) . ?
C46 N4 1.442(5) . ?
C47 H47 0.9800 . ?
C47 C48 1.524(7) . ?
C47 C49 1.537(6) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.524(5) . ?
C51 C52 1.386(6) . ?
C51 N4 1.337(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.395(6) . ?
C53 C54 1.523(5) . ?
C53 N5 1.323(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.518(6) . ?
C55 N5 1.471(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N6 1.453(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.485(7) . ?
C58 C59 1.355(7) . ?
C58 N6 1.378(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.401(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.355(6) . ?
C61 C62 1.493(6) . ?
C61 N6 1.370(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 Dy2 2.408(4) . ?
C63 Si3 1.825(4) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 Si3 1.873(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 Si3 1.871(5) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 Si3 1.880(5) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 Dy2 2.365(17) . ?
C67 Si4 1.816(12) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 Si4 1.854(12) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 Si4 1.868(12) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 Si4 1.845(10) . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C67' Dy2 2.418(15) . ?
C67' Si4' 1.816(10) . ?
C68' H68D 0.9603 . ?
C68' H68E 0.9603 . ?
C68' H68F 0.9603 . ?
C68' Si4' 1.890(12) . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
C69' Si4' 1.844(10) . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C70' Si4' 1.875(11) . ?
Dy1 N1 2.388(3) . ?
Dy1 N2 2.349(3) . ?
Dy1 O1 2.463(2) . ?
Dy2 N4 2.368(3) . ?
Dy2 N5 2.353(3) . ?
Dy2 O2 2.450(3) . ?
O1 C34 1.448(5) . ?
O1 C37 1.447(5) . ?
O2 C71 1.450(5) . ?
O2 C74 1.451(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 C35 1.492(12) . ?
C34 C35' 1.496(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 C36 1.488(12) . ?
C37 C36' 1.486(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.42(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C35' C36' 1.54(3) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C71 H71D 0.9700 . ?
C71 C72 1.508(12) . ?
C71 C72' 1.528(12) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C74 H74D 0.9700 . ?
C74 C73 1.483(12) . ?
C74 C73' 1.499(12) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.57(5) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C72' H72C 0.9700 . ?
C72' H72D 0.9700 . ?
C72' C73' 1.51(4) . ?
C73' H73C 0.9700 . ?
C73' H73D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.5 . . ?
C1 C2 C4 112.0(5) . . ?
C3 C2 C1 109.0(5) . . ?
C3 C2 H2 107.5 . . ?
C3 C2 C4 113.0(4) . . ?
C4 C2 H2 107.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 119.9(4) . . ?
C5 C4 C9 117.8(4) . . ?
C9 C4 C2 122.2(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.4(4) . . ?
C7 C8 C10 119.8(4) . . ?
C9 C8 C10 121.7(4) . . ?
C4 C9 N1 119.7(3) . . ?
C8 C9 C4 121.0(4) . . ?
C8 C9 N1 119.3(4) . . ?
C8 C10 H10 108.0 . . ?
C11 C10 C8 113.3(4) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 C8 112.3(5) . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 107.1(5) . . ?
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 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 115.1(4) . . ?
N1 C14 C13 120.2(4) . . ?
N1 C14 C15 124.6(4) . . ?
C14 C15 H15 115.1 . . ?
C16 C15 C14 129.7(4) . . ?
C16 C15 H15 115.1 . . ?
C15 C16 C17 114.7(3) . . ?
N2 C16 C15 123.3(3) . . ?
N2 C16 C17 122.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
N2 C18 C19 113.8(3) . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
N3 C19 C18 115.3(3) . . ?
N3 C19 H19A 108.5 . . ?
N3 C19 H19B 108.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 129.3(4) . . ?
C22 C21 N3 107.0(4) . . ?
N3 C21 C20 123.7(4) . . ?
C21 C22 H22 125.7 . . ?
C21 C22 C23 108.6(4) . . ?
C23 C22 H22 125.7 . . ?
C22 C23 H23 126.2 . . ?
C24 C23 C22 107.6(4) . . ?
C24 C23 H23 126.2 . . ?
C23 C24 C25 130.4(4) . . ?
C23 C24 N3 107.5(4) . . ?
N3 C24 C25 122.1(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 106.1 . . ?
Dy1 C26 H26A 105.6 . . ?
Dy1 C26 H26B 105.6 . . ?
Si1 C26 H26A 105.6 . . ?
Si1 C26 H26B 105.6 . . ?
Si1 C26 Dy1 126.9(2) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H30A C30 H30B 106.0 . . ?
Dy1 C30 H30A 105.4 . . ?
Dy1 C30 H30B 105.4 . . ?
Si2 C30 H30A 105.4 . . ?
Si2 C30 H30B 105.4 . . ?
Si2 C30 Dy1 127.57(19) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C38 C39 H39 106.6 . . ?
C38 C39 C40 108.3(5) . . ?
C38 C39 C41 113.8(4) . . ?
C40 C39 H39 106.6 . . ?
C40 C39 C41 114.4(5) . . ?
C41 C39 H39 106.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C39 121.2(4) . . ?
C42 C41 C46 117.8(5) . . ?
C46 C41 C39 121.0(4) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.3(5) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.7(5) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 118.9(4) . . ?
C44 C45 C47 118.9(4) . . ?
C46 C45 C47 122.2(4) . . ?
C41 C46 N4 119.6(4) . . ?
C45 C46 C41 120.1(4) . . ?
C45 C46 N4 120.2(3) . . ?
C45 C47 H47 108.0 . . ?
C45 C47 C48 111.7(4) . . ?
C45 C47 C49 112.1(4) . . ?
C48 C47 H47 108.0 . . ?
C48 C47 C49 108.9(4) . . ?
C49 C47 H47 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C52 C51 C50 116.0(4) . . ?
N4 C51 C50 120.2(4) . . ?
N4 C51 C52 123.8(4) . . ?
C51 C52 H52 114.5 . . ?
C51 C52 C53 131.0(4) . . ?
C53 C52 H52 114.5 . . ?
C52 C53 C54 115.0(4) . . ?
N5 C53 C52 123.0(4) . . ?
N5 C53 C54 122.1(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
N5 C55 H55A 108.5 . . ?
N5 C55 H55B 108.5 . . ?
N5 C55 C56 114.9(3) . . ?
C55 C56 H56A 108.5 . . ?
C55 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
N6 C56 C55 115.2(4) . . ?
N6 C56 H56A 108.5 . . ?
N6 C56 H56B 108.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C59 C58 C57 130.5(5) . . ?
C59 C58 N6 106.3(5) . . ?
N6 C58 C57 123.1(5) . . ?
C58 C59 H59 125.6 . . ?
C58 C59 C60 108.9(5) . . ?
C60 C59 H59 125.6 . . ?
C59 C60 H60 126.2 . . ?
C61 C60 C59 107.6(5) . . ?
C61 C60 H60 126.2 . . ?
C60 C61 C62 129.5(5) . . ?
C60 C61 N6 107.3(4) . . ?
N6 C61 C62 123.1(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 106.4 . . ?
Dy2 C63 H63A 106.3 . . ?
Dy2 C63 H63B 106.3 . . ?
Si3 C63 H63A 106.3 . . ?
Si3 C63 H63B 106.3 . . ?
Si3 C63 Dy2 124.2(2) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si3 C64 H64A 109.5 . . ?
Si3 C64 H64B 109.5 . . ?
Si3 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si3 C66 H66A 109.5 . . ?
Si3 C66 H66B 109.5 . . ?
Si3 C66 H66C 109.5 . . ?
H67A C67 H67B 105.6 . . ?
Dy2 C67 H67A 104.3 . . ?
Dy2 C67 H67B 104.2 . . ?
Si4 C67 H67A 104.3 . . ?
Si4 C67 H67B 104.2 . . ?
Si4 C67 Dy2 132.0(10) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si4 C68 H68A 109.5 . . ?
Si4 C68 H68B 109.4 . . ?
Si4 C68 H68C 109.4 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si4 C69 H69A 109.5 . . ?
Si4 C69 H69B 109.5 . . ?
Si4 C69 H69C 109.4 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si4 C70 H70A 109.5 . . ?
Si4 C70 H70B 109.5 . . ?
Si4 C70 H70C 109.5 . . ?
H67C C67' H67D 106.1 . . ?
Dy2 C67' H67C 105.5 . . ?
Dy2 C67' H67D 105.5 . . ?
Si4' C67' H67C 105.5 . . ?
Si4' C67' H67D 105.6 . . ?
Si4' C67' Dy2 127.1(9) . . ?
H68D C68' H68E 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
Si4' C68' H68D 109.5 . . ?
Si4' C68' H68E 109.5 . . ?
Si4' C68' H68F 109.5 . . ?
H69D C69' H69E 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
Si4' C69' H69D 109.5 . . ?
Si4' C69' H69E 109.5 . . ?
Si4' C69' H69F 109.5 . . ?
H70D C70' H70E 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
Si4' C70' H70D 109.5 . . ?
Si4' C70' H70E 109.5 . . ?
Si4' C70' H70F 109.4 . . ?
C26 Dy1 C30 109.15(16) . . ?
C26 Dy1 O1 88.24(13) . . ?
C30 Dy1 O1 87.56(11) . . ?
N1 Dy1 C26 130.07(14) . . ?
N1 Dy1 C30 120.61(12) . . ?
N1 Dy1 O1 97.26(9) . . ?
N2 Dy1 C26 91.90(13) . . ?
N2 Dy1 C30 98.93(11) . . ?
N2 Dy1 N1 77.38(10) . . ?
N2 Dy1 O1 173.07(9) . . ?
C63 Dy2 C67' 110.1(4) . . ?
C63 Dy2 O2 86.96(11) . . ?
C67 Dy2 C63 112.5(4) . . ?
C67 Dy2 N4 125.8(4) . . ?
C67 Dy2 O2 87.4(5) . . ?
C67' Dy2 O2 87.1(4) . . ?
N4 Dy2 C63 121.67(12) . . ?
N4 Dy2 C67' 128.1(4) . . ?
N4 Dy2 O2 97.63(10) . . ?
N5 Dy2 C63 97.65(12) . . ?
N5 Dy2 C67 93.2(5) . . ?
N5 Dy2 C67' 93.6(4) . . ?
N5 Dy2 N4 77.83(10) . . ?
N5 Dy2 O2 174.75(10) . . ?
C9 N1 Dy1 112.7(2) . . ?
C14 N1 C9 118.5(3) . . ?
C14 N1 Dy1 128.7(3) . . ?
C16 N2 C18 119.5(3) . . ?
C16 N2 Dy1 128.9(2) . . ?
C18 N2 Dy1 110.0(2) . . ?
C21 N3 C19 125.0(3) . . ?
C21 N3 C24 109.3(3) . . ?
C24 N3 C19 125.6(4) . . ?
C46 N4 Dy2 112.6(2) . . ?
C51 N4 C46 118.2(3) . . ?
C51 N4 Dy2 129.1(3) . . ?
C53 N5 C55 119.6(3) . . ?
C53 N5 Dy2 128.6(3) . . ?
C55 N5 Dy2 110.2(2) . . ?
C58 N6 C56 124.8(4) . . ?
C61 N6 C56 125.3(4) . . ?
C61 N6 C58 109.9(4) . . ?
C34 O1 Dy1 128.3(3) . . ?
C37 O1 Dy1 122.1(2) . . ?
C37 O1 C34 107.9(3) . . ?
C71 O2 Dy2 129.3(3) . . ?
C71 O2 C74 108.8(3) . . ?
C74 O2 Dy2 121.0(2) . . ?
C26 Si1 C27 115.0(3) . . ?
C26 Si1 C28 111.7(2) . . ?
C26 Si1 C29 109.9(3) . . ?
C27 Si1 C28 106.0(3) . . ?
C27 Si1 C29 108.0(3) . . ?
C29 Si1 C28 105.6(3) . . ?
C30 Si2 C31 112.1(2) . . ?
C30 Si2 C32 111.2(2) . . ?
C30 Si2 C33 113.0(2) . . ?
C31 Si2 C32 108.1(3) . . ?
C31 Si2 C33 106.5(3) . . ?
C32 Si2 C33 105.5(2) . . ?
C63 Si3 C64 110.5(2) . . ?
C63 Si3 C65 111.4(2) . . ?
C63 Si3 C66 113.9(2) . . ?
C64 Si3 C66 106.5(3) . . ?
C65 Si3 C64 107.5(3) . . ?
C65 Si3 C66 106.8(3) . . ?
C67 Si4 C68 108.5(10) . . ?
C67 Si4 C69 112.8(14) . . ?
C67 Si4 C70 111.0(8) . . ?
C68 Si4 C69 108.5(9) . . ?
C70 Si4 C68 108.5(7) . . ?
C70 Si4 C69 107.4(7) . . ?
C67' Si4' C68' 111.5(12) . . ?
C67' Si4' C69' 110.8(7) . . ?
C67' Si4' C70' 114.0(11) . . ?
C69' Si4' C68' 106.3(7) . . ?
C69' Si4' C70' 107.4(6) . . ?
C70' Si4' C68' 106.4(8) . . ?
O1 C34 H34A 111.0 . . ?
O1 C34 H34B 111.0 . . ?
O1 C34 H34C 110.4 . . ?
O1 C34 H34D 110.4 . . ?
O1 C34 C35 103.7(10) . . ?
O1 C34 C35' 106.7(13) . . ?
H34A C34 H34B 109.0 . . ?
H34C C34 H34D 108.6 . . ?
C35 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C35' C34 H34C 110.4 . . ?
C35' C34 H34D 110.4 . . ?
O1 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
O1 C37 H37C 110.5 . . ?
O1 C37 H37D 110.5 . . ?
O1 C37 C36 106.2(10) . . ?
O1 C37 C36' 106.4(9) . . ?
H37A C37 H37B 108.7 . . ?
H37C C37 H37D 108.6 . . ?
C36 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
C36' C37 H37C 110.5 . . ?
C36' C37 H37D 110.5 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 C34 109.6(13) . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C37 C36 H36A 111.5 . . ?
C37 C36 H36B 111.5 . . ?
C35 C36 C37 101.2(12) . . ?
C35 C36 H36A 111.5 . . ?
C35 C36 H36B 111.5 . . ?
H36A C36 H36B 109.3 . . ?
C34 C35' H35C 111.9 . . ?
C34 C35' H35D 111.9 . . ?
C34 C35' C36' 99.6(14) . . ?
H35C C35' H35D 109.6 . . ?
C36' C35' H35C 111.9 . . ?
C36' C35' H35D 111.9 . . ?
C37 C36' C35' 103.6(14) . . ?
C37 C36' H36C 111.0 . . ?
C37 C36' H36D 111.0 . . ?
C35' C36' H36C 111.0 . . ?
C35' C36' H36D 111.0 . . ?
H36C C36' H36D 109.0 . . ?
O2 C71 H71A 110.5 . . ?
O2 C71 H71B 110.5 . . ?
O2 C71 H71C 110.9 . . ?
O2 C71 H71D 110.9 . . ?
O2 C71 C72 106.1(10) . . ?
O2 C71 C72' 104.5(10) . . ?
H71A C71 H71B 108.7 . . ?
H71C C71 H71D 108.9 . . ?
C72 C71 H71A 110.5 . . ?
C72 C71 H71B 110.5 . . ?
C72' C71 H71C 110.9 . . ?
C72' C71 H71D 110.9 . . ?
O2 C74 H74A 110.7 . . ?
O2 C74 H74B 110.7 . . ?
O2 C74 H74C 110.2 . . ?
O2 C74 H74D 110.3 . . ?
O2 C74 C73 105.1(15) . . ?
O2 C74 C73' 107.3(15) . . ?
H74A C74 H74B 108.8 . . ?
H74C C74 H74D 108.5 . . ?
C73 C74 H74A 110.7 . . ?
C73 C74 H74B 110.7 . . ?
C73' C74 H74C 110.2 . . ?
C73' C74 H74D 110.3 . . ?
C71 C72 H72A 111.7 . . ?
C71 C72 H72B 111.7 . . ?
C71 C72 C73 100.4(12) . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72A 111.7 . . ?
C73 C72 H72B 111.7 . . ?
C74 C73 C72 100.5(18) . . ?
C74 C73 H73A 111.7 . . ?
C74 C73 H73B 111.7 . . ?
C72 C73 H73A 111.7 . . ?
C72 C73 H73B 111.7 . . ?
H73A C73 H73B 109.5 . . ?
C71 C72' H72C 111.3 . . ?
C71 C72' H72D 111.3 . . ?
H72C C72' H72D 109.2 . . ?
C73' C72' C71 102.3(13) . . ?
C73' C72' H72C 111.3 . . ?
C73' C72' H72D 111.3 . . ?
C74 C73' C72' 102.8(15) . . ?
C74 C73' H73C 111.2 . . ?
C74 C73' H73D 111.2 . . ?
C72' C73' H73C 111.2 . . ?
C72' C73' H73D 111.2 . . ?
H73C C73' H73D 109.1 . . ?

_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_3c
_database_code_depnum_ccdc_archive 'CCDC 1568355'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H56 Er N5'
_chemical_formula_weight         786.16

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

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

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

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

_cell_length_a                   11.7631(9)
_cell_length_b                   17.7324(13)
_cell_length_c                   19.4789(15)
_cell_angle_alpha                72.7190(10)
_cell_angle_beta                 85.7370(10)
_cell_angle_gamma                85.9280(10)
_cell_volume                     3863.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.19

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1620
_exptl_transmission_factor_min   0.4562
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.206
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6309
_exptl_absorpt_correction_T_max  0.6545
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44410
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.096
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17289
_reflns_number_gt                11164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
__computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.7377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17289
_refine_ls_number_parameters     871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C21 C 0.5424(4) 1.1306(3) 0.7820(3) 0.0553(14) Uani 1 1 d . . . . .
C22 C 0.4525(5) 1.1763(3) 0.7494(3) 0.0699(16) Uani 1 1 d . . . . .
H22 H 0.456862 1.220034 0.708745 0.084 Uiso 1 1 calc R U . . .
C23 C 0.3531(5) 1.1461(4) 0.7875(4) 0.0700(17) Uani 1 1 d . . . . .
H23 H 0.279325 1.166676 0.776905 0.084 Uiso 1 1 calc R U . . .
C24 C 0.3810(4) 1.0817(4) 0.8424(3) 0.0605(15) Uani 1 1 d . . . . .
C20 C 0.6667(4) 1.1389(3) 0.7627(3) 0.0713(17) Uani 1 1 d . . . . .
H20A H 0.696907 1.095133 0.746355 0.107 Uiso 1 1 calc R U . . .
H20B H 0.705255 1.139519 0.804286 0.107 Uiso 1 1 calc R U . . .
H20C H 0.678102 1.187411 0.725125 0.107 Uiso 1 1 calc R U . . .
C25 C 0.3092(5) 1.0267(4) 0.8976(3) 0.0827(19) Uani 1 1 d . . . . .
H25A H 0.231515 1.047476 0.895850 0.124 Uiso 1 1 calc R U . . .
H25B H 0.336088 1.020537 0.944423 0.124 Uiso 1 1 calc R U . . .
H25C H 0.313304 0.976196 0.888524 0.124 Uiso 1 1 calc R U . . .
C19 C 0.5657(4) 1.0091(3) 0.8865(3) 0.0544(13) Uani 1 1 d . . . . .
H19A H 0.532910 0.999734 0.935351 0.065 Uiso 1 1 calc R U . . .
H19B H 0.642160 1.026669 0.885630 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5749(4) 0.9311(3) 0.8687(2) 0.0498(13) Uani 1 1 d . . . . .
H18A H 0.608787 0.890523 0.908024 0.060 Uiso 1 1 calc R U . . .
H18B H 0.498850 0.915798 0.864152 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4630(4) 0.9590(3) 0.7369(3) 0.0502(13) Uani 1 1 d . . . . .
H17A H 0.431584 0.913054 0.770769 0.075 Uiso 1 1 calc R U . . .
H17B H 0.442628 0.962132 0.689297 0.075 Uiso 1 1 calc R U . . .
H17C H 0.433278 1.005494 0.749030 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5928(4) 0.9529(3) 0.7396(2) 0.0385(10) Uani 1 1 d . . . . .
C15 C 0.6516(4) 0.9703(3) 0.6726(2) 0.0439(12) Uani 1 1 d . . . . .
H15 H 0.605132 0.979789 0.633976 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7677(4) 0.9760(3) 0.6531(2) 0.0415(11) Uani 1 1 d . . . . .
C13 C 0.7941(4) 1.0165(3) 0.5735(2) 0.0599(15) Uani 1 1 d . . . . .
H13A H 0.756653 1.068285 0.560296 0.090 Uiso 1 1 calc R U . . .
H13B H 0.767292 0.985821 0.545444 0.090 Uiso 1 1 calc R U . . .
H13C H 0.875060 1.021092 0.564545 0.090 Uiso 1 1 calc R U . . .
C9 C 0.9686(3) 0.9565(3) 0.6692(2) 0.0356(10) Uani 1 1 d . . . . .
C8 C 1.0208(4) 0.9018(3) 0.6350(2) 0.0351(10) Uani 1 1 d . . . . .
C7 C 1.1359(4) 0.9092(3) 0.6129(2) 0.0435(12) Uani 1 1 d . . . . .
H7 H 1.171526 0.874012 0.589958 0.052 Uiso 1 1 calc R U . . .
C6 C 1.1980(4) 0.9662(3) 0.6236(3) 0.0501(13) Uani 1 1 d . . . . .
H6 H 1.274950 0.969119 0.608753 0.060 Uiso 1 1 calc R U . . .
C5 C 1.1463(4) 1.0193(3) 0.6566(3) 0.0510(13) Uani 1 1 d . . . . .
H5 H 1.189198 1.058258 0.663588 0.061 Uiso 1 1 calc R U . . .
C4 C 1.0303(4) 1.0164(3) 0.6800(2) 0.0422(11) Uani 1 1 d . . . . .
C10 C 0.9578(4) 0.8383(3) 0.6183(2) 0.0459(12) Uani 1 1 d . . . . .
H10 H 0.880206 0.837777 0.640603 0.055 Uiso 1 1 calc R U . . .
C11 C 1.0165(4) 0.7569(3) 0.6481(3) 0.0613(15) Uani 1 1 d . . . . .
H11A H 1.089240 0.754733 0.622708 0.092 Uiso 1 1 calc R U . . .
H11B H 0.969895 0.717327 0.641951 0.092 Uiso 1 1 calc R U . . .
H11C H 1.027434 0.747297 0.698383 0.092 Uiso 1 1 calc R U . . .
C12 C 0.9500(5) 0.8537(4) 0.5374(3) 0.0772(18) Uani 1 1 d . . . . .
H12A H 0.916202 0.905704 0.516841 0.116 Uiso 1 1 calc R U . . .
H12B H 0.903813 0.815172 0.528903 0.116 Uiso 1 1 calc R U . . .
H12C H 1.025194 0.849799 0.515438 0.116 Uiso 1 1 calc R U . . .
C3 C 0.9761(4) 1.0786(3) 0.7115(3) 0.0516(13) Uani 1 1 d . . . . .
H3 H 0.905484 1.057762 0.738052 0.062 Uiso 1 1 calc R U . . .
C1 C 1.0483(5) 1.0991(4) 0.7643(3) 0.0810(19) Uani 1 1 d . . . . .
H1A H 1.074198 1.051397 0.799092 0.121 Uiso 1 1 calc R U . . .
H1B H 1.003265 1.131894 0.788482 0.121 Uiso 1 1 calc R U . . .
H1C H 1.112889 1.127008 0.738735 0.121 Uiso 1 1 calc R U . . .
C2 C 0.9424(6) 1.1535(3) 0.6523(3) 0.0829(19) Uani 1 1 d . . . . .
H2A H 1.008715 1.172840 0.622137 0.124 Uiso 1 1 calc R U . . .
H2B H 0.910320 1.193020 0.673680 0.124 Uiso 1 1 calc R U . . .
H2C H 0.886913 1.141546 0.623754 0.124 Uiso 1 1 calc R U . . .
C26 C 0.8629(4) 0.9656(3) 0.9038(3) 0.0497(12) Uani 1 1 d . . . . .
H26A H 0.875480 1.020724 0.879042 0.060 Uiso 1 1 calc R U . . .
H26B H 0.806589 0.960114 0.943740 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9635(4) 0.9181(3) 0.9213(2) 0.0439(11) Uani 1 1 d . . . . .
C28 C 1.0126(4) 0.8919(3) 0.9881(2) 0.0500(13) Uani 1 1 d . . . . .
H28 H 0.978077 0.907810 1.026429 0.060 Uiso 1 1 calc R U . . .
C29 C 1.1090(5) 0.8440(3) 0.9988(3) 0.0578(14) Uani 1 1 d . . . . .
C30 C 1.1599(4) 0.8220(3) 0.9397(3) 0.0559(14) Uani 1 1 d . . . . .
H30 H 1.228281 0.791669 0.944553 0.067 Uiso 1 1 calc R U . . .
C31 C 1.1096(4) 0.8451(3) 0.8746(3) 0.0481(12) Uani 1 1 d . . . . .
C32 C 1.1607(5) 0.8154(4) 1.0708(3) 0.093(2) Uani 1 1 d . . . . .
H32A H 1.240137 0.826423 1.065187 0.139 Uiso 1 1 calc R U . . .
H32B H 1.152774 0.759504 1.090509 0.139 Uiso 1 1 calc R U . . .
H32C H 1.122126 0.842181 1.102812 0.139 Uiso 1 1 calc R U . . .
C33 C 1.1570(4) 0.8191(3) 0.8117(3) 0.0674(16) Uani 1 1 d . . . . .
H33A H 1.098427 0.795820 0.794200 0.101 Uiso 1 1 calc R U . . .
H33B H 1.219206 0.780884 0.826212 0.101 Uiso 1 1 calc R U . . .
H33C H 1.183863 0.863988 0.774280 0.101 Uiso 1 1 calc R U . . .
C41 C 0.8372(4) 0.7512(3) 0.8100(3) 0.0543(13) Uani 1 1 d . . . . .
H41A H 0.765342 0.734727 0.799241 0.065 Uiso 1 1 calc R U . . .
H41B H 0.899768 0.740051 0.778484 0.065 Uiso 1 1 calc R U . . .
C39 C 0.8595(4) 0.7269(3) 0.8835(3) 0.0443(12) Uani 1 1 d . . . . .
C38 C 0.9473(4) 0.6730(3) 0.9169(3) 0.0526(13) Uani 1 1 d . . . . .
H38 H 0.995344 0.647932 0.889447 0.063 Uiso 1 1 calc R U . . .
C37 C 0.9631(5) 0.6571(3) 0.9879(3) 0.0647(16) Uani 1 1 d . . . . .
C36 C 0.8885(5) 0.6943(3) 1.0284(3) 0.0642(15) Uani 1 1 d . . . . .
H36 H 0.894498 0.681511 1.077925 0.077 Uiso 1 1 calc R U . . .
C35 C 0.8062(5) 0.7496(3) 0.9957(3) 0.0543(13) Uani 1 1 d . . . . .
C40 C 1.0590(5) 0.6007(4) 1.0228(4) 0.094(2) Uani 1 1 d . . . . .
H40A H 1.095422 0.575767 0.988805 0.141 Uiso 1 1 calc R U . . .
H40B H 1.028737 0.561064 1.063953 0.141 Uiso 1 1 calc R U . . .
H40C H 1.113787 0.629375 1.037751 0.141 Uiso 1 1 calc R U . . .
C34 C 0.7271(5) 0.7927(4) 1.0347(3) 0.084(2) Uani 1 1 d . . . . .
H34A H 0.739855 0.848245 1.017072 0.126 Uiso 1 1 calc R U . . .
H34B H 0.740112 0.773991 1.085225 0.126 Uiso 1 1 calc R U . . .
H34C H 0.649879 0.784103 1.027413 0.126 Uiso 1 1 calc R U . . .
C65 C -0.0138(4) 0.4034(4) 0.6615(3) 0.0628(15) Uani 1 1 d . . . . .
C64 C -0.0403(5) 0.3411(4) 0.7194(4) 0.0722(17) Uani 1 1 d . . . . .
H64 H -0.110724 0.318347 0.730499 0.087 Uiso 1 1 calc R U . . .
C63 C 0.0567(5) 0.3169(3) 0.7596(3) 0.0696(16) Uani 1 1 d . . . . .
H63 H 0.061930 0.274981 0.801526 0.084 Uiso 1 1 calc R U . . .
C62 C 0.1411(4) 0.3649(3) 0.7271(3) 0.0530(13) Uani 1 1 d . . . . .
C66 C -0.0853(5) 0.4516(4) 0.6024(3) 0.097(2) Uani 1 1 d . . . . .
H66A H -0.161255 0.432966 0.610264 0.146 Uiso 1 1 calc R U . . .
H66B H -0.052775 0.446727 0.557109 0.146 Uiso 1 1 calc R U . . .
H66C H -0.087948 0.506003 0.601700 0.146 Uiso 1 1 calc R U . . .
C61 C 0.2612(4) 0.3638(3) 0.7477(3) 0.0647(15) Uani 1 1 d . . . . .
H61A H 0.270743 0.409169 0.763631 0.097 Uiso 1 1 calc R U . . .
H61B H 0.312698 0.365135 0.706775 0.097 Uiso 1 1 calc R U . . .
H61C H 0.277374 0.316505 0.785895 0.097 Uiso 1 1 calc R U . . .
C60 C 0.1604(4) 0.4826(3) 0.6163(2) 0.0552(14) Uani 1 1 d . . . . .
H60A H 0.136259 0.489521 0.568155 0.066 Uiso 1 1 calc R U . . .
H60B H 0.241055 0.466847 0.616602 0.066 Uiso 1 1 calc R U . . .
C59 C 0.1444(4) 0.5618(3) 0.6324(3) 0.0538(14) Uani 1 1 d . . . . .
H59A H 0.177391 0.602410 0.592212 0.065 Uiso 1 1 calc R U . . .
H59B H 0.063430 0.575367 0.637023 0.065 Uiso 1 1 calc R U . . .
C58 C 0.0071(4) 0.5363(3) 0.7646(3) 0.0512(13) Uani 1 1 d . . . . .
H58A H -0.026316 0.580483 0.729081 0.077 Uiso 1 1 calc R U . . .
H58B H -0.023682 0.536225 0.811648 0.077 Uiso 1 1 calc R U . . .
H58C H -0.009810 0.488052 0.755569 0.077 Uiso 1 1 calc R U . . .
C57 C 0.1358(4) 0.5429(3) 0.7606(3) 0.0413(11) Uani 1 1 d . . . . .
C56 C 0.1834(4) 0.5250(3) 0.8277(2) 0.0454(12) Uani 1 1 d . . . . .
H56 H 0.130152 0.515749 0.866626 0.054 Uiso 1 1 calc R U . . .
C55 C 0.2973(4) 0.5186(3) 0.8466(2) 0.0432(11) Uani 1 1 d . . . . .
C54 C 0.3152(4) 0.4756(3) 0.9249(2) 0.0649(16) Uani 1 1 d . . . . .
H54A H 0.291211 0.422466 0.936012 0.097 Uiso 1 1 calc R U . . .
H54B H 0.271109 0.502620 0.954772 0.097 Uiso 1 1 calc R U . . .
H54C H 0.394608 0.474427 0.933777 0.097 Uiso 1 1 calc R U . . .
C50 C 0.4964(4) 0.5388(3) 0.8294(2) 0.0368(10) Uani 1 1 d . . . . .
C45 C 0.5768(4) 0.4801(3) 0.8183(2) 0.0450(12) Uani 1 1 d . . . . .
C46 C 0.6873(4) 0.4775(3) 0.8422(3) 0.0556(14) Uani 1 1 d . . . . .
H46 H 0.741087 0.438960 0.835313 0.067 Uiso 1 1 calc R U . . .
C47 C 0.7169(4) 0.5309(3) 0.8755(3) 0.0521(13) Uani 1 1 d . . . . .
H47 H 0.790904 0.529308 0.889900 0.063 Uiso 1 1 calc R U . . .
C48 C 0.6377(4) 0.5864(3) 0.8874(2) 0.0452(12) Uani 1 1 d . . . . .
H48 H 0.658237 0.621131 0.911379 0.054 Uiso 1 1 calc R U . . .
C49 C 0.5269(4) 0.5925(3) 0.8646(2) 0.0387(11) Uani 1 1 d . . . . .
C44 C 0.5453(4) 0.4169(3) 0.7858(3) 0.0557(13) Uani 1 1 d . . . . .
H44 H 0.473540 0.434961 0.762093 0.067 Uiso 1 1 calc R U . . .
C42 C 0.6339(5) 0.4022(4) 0.7294(3) 0.085(2) Uani 1 1 d . . . . .
H42A H 0.656839 0.451894 0.697317 0.127 Uiso 1 1 calc R U . . .
H42B H 0.601558 0.372351 0.702557 0.127 Uiso 1 1 calc R U . . .
H42C H 0.699246 0.373031 0.752873 0.127 Uiso 1 1 calc R U . . .
C43 C 0.5242(6) 0.3396(3) 0.8458(3) 0.090(2) Uani 1 1 d . . . . .
H43A H 0.591670 0.322573 0.872316 0.134 Uiso 1 1 calc R U . . .
H43B H 0.505922 0.299572 0.824899 0.134 Uiso 1 1 calc R U . . .
H43C H 0.461806 0.348235 0.877730 0.134 Uiso 1 1 calc R U . . .
C51 C 0.4458(4) 0.6562(3) 0.8807(2) 0.0453(12) Uani 1 1 d . . . . .
H51 H 0.374355 0.656714 0.857681 0.054 Uiso 1 1 calc R U . . .
C53 C 0.4188(5) 0.6392(3) 0.9621(3) 0.0800(19) Uani 1 1 d . . . . .
H53A H 0.391431 0.586948 0.981466 0.120 Uiso 1 1 calc R U . . .
H53B H 0.361419 0.677161 0.970535 0.120 Uiso 1 1 calc R U . . .
H53C H 0.486812 0.642873 0.985028 0.120 Uiso 1 1 calc R U . . .
C52 C 0.4928(4) 0.7380(3) 0.8523(3) 0.0609(14) Uani 1 1 d . . . . .
H52A H 0.557735 0.740495 0.878458 0.091 Uiso 1 1 calc R U . . .
H52B H 0.434958 0.776878 0.858308 0.091 Uiso 1 1 calc R U . . .
H52C H 0.515396 0.748349 0.802088 0.091 Uiso 1 1 calc R U . . .
C82 C 0.4475(4) 0.5388(3) 0.5901(3) 0.0536(13) Uani 1 1 d . . . . .
H82A H 0.468048 0.483331 0.612309 0.064 Uiso 1 1 calc R U . . .
H82B H 0.399437 0.545864 0.550016 0.064 Uiso 1 1 calc R U . . .
C80 C 0.5403(4) 0.5887(3) 0.5748(3) 0.0449(11) Uani 1 1 d . . . . .
C79 C 0.5956(4) 0.6227(3) 0.5068(3) 0.0551(14) Uani 1 1 d . . . . .
H79 H 0.572045 0.611471 0.466596 0.066 Uiso 1 1 calc R U . . .
C78 C 0.6818(5) 0.6711(3) 0.4991(3) 0.0569(14) Uani 1 1 d . . . . .
C77 C 0.7163(4) 0.6867(3) 0.5604(3) 0.0595(14) Uani 1 1 d . . . . .
H77 H 0.778612 0.717370 0.556703 0.071 Uiso 1 1 calc R U . . .
C76 C 0.6592(4) 0.6571(3) 0.6261(3) 0.0523(13) Uani 1 1 d . . . . .
C81 C 0.7421(5) 0.7088(4) 0.4261(3) 0.087(2) Uani 1 1 d . . . . .
H81A H 0.706438 0.694334 0.389431 0.130 Uiso 1 1 calc R U . . .
H81B H 0.820907 0.690515 0.427009 0.130 Uiso 1 1 calc R U . . .
H81C H 0.736864 0.765282 0.416017 0.130 Uiso 1 1 calc R U . . .
C75 C 0.6878(5) 0.6773(4) 0.6912(3) 0.0757(18) Uani 1 1 d . . . . .
H75A H 0.623130 0.704556 0.707890 0.114 Uiso 1 1 calc R U . . .
H75B H 0.751423 0.710801 0.679577 0.114 Uiso 1 1 calc R U . . .
H75C H 0.707336 0.629744 0.728286 0.114 Uiso 1 1 calc R U . . .
C74 C 0.3516(4) 0.7463(3) 0.6887(3) 0.0523(13) Uani 1 1 d . . . . .
H74A H 0.274039 0.761821 0.701338 0.063 Uiso 1 1 calc R U . . .
H74B H 0.405956 0.758396 0.718541 0.063 Uiso 1 1 calc R U . . .
C72 C 0.3818(4) 0.7705(3) 0.6149(3) 0.0450(12) Uani 1 1 d . . . . .
C71 C 0.4639(4) 0.8261(3) 0.5806(3) 0.0551(13) Uani 1 1 d . . . . .
H71 H 0.501492 0.850910 0.607559 0.066 Uiso 1 1 calc R U . . .
C70 C 0.4881(5) 0.8434(3) 0.5091(3) 0.0609(15) Uani 1 1 d . . . . .
C69 C 0.4295(5) 0.8060(3) 0.4690(3) 0.0659(16) Uani 1 1 d . . . . .
H69 H 0.441679 0.819555 0.419239 0.079 Uiso 1 1 calc R U . . .
C68 C 0.3544(4) 0.7496(3) 0.5038(3) 0.0533(13) Uani 1 1 d . . . . .
C73 C 0.5784(5) 0.9016(4) 0.4716(4) 0.091(2) Uani 1 1 d . . . . .
H73A H 0.559497 0.951512 0.480530 0.136 Uiso 1 1 calc R U . . .
H73B H 0.581181 0.908589 0.420704 0.136 Uiso 1 1 calc R U . . .
H73C H 0.651525 0.881315 0.489912 0.136 Uiso 1 1 calc R U . . .
C67 C 0.2930(5) 0.7058(4) 0.4645(3) 0.0800(19) Uani 1 1 d . . . . .
H67A H 0.308943 0.727521 0.413581 0.120 Uiso 1 1 calc R U . . .
H67B H 0.212338 0.710724 0.475300 0.120 Uiso 1 1 calc R U . . .
H67C H 0.318146 0.650940 0.479188 0.120 Uiso 1 1 calc R U . . .
Er1 Er 0.82943(2) 0.88496(2) 0.82246(2) 0.03568(6) Uani 1 1 d . . . . .
Er2 Er 0.37620(2) 0.61271(2) 0.67668(2) 0.03785(6) Uani 1 1 d . . . . .
N3 N 0.4988(3) 1.0721(2) 0.8397(2) 0.0495(10) Uani 1 1 d . . . . .
N2 N 0.6443(3) 0.9353(2) 0.80124(19) 0.0386(9) Uani 1 1 d . . . . .
N1 N 0.8509(3) 0.9490(2) 0.69803(17) 0.0328(8) Uani 1 1 d . . . . .
N4 N 1.0126(3) 0.8918(2) 0.8652(2) 0.0464(10) Uani 1 1 d . . . . .
N5 N 0.7924(3) 0.7684(2) 0.92322(19) 0.0433(9) Uani 1 1 d . . . . .
N8 N 0.0983(3) 0.4189(2) 0.6663(2) 0.0509(10) Uani 1 1 d . . . . .
N7 N 0.1977(3) 0.5611(2) 0.69886(19) 0.0415(9) Uani 1 1 d . . . . .
N6 N 0.3854(3) 0.5458(2) 0.80047(18) 0.0370(9) Uani 1 1 d . . . . .
N9 N 0.5707(3) 0.6097(2) 0.6338(2) 0.0456(10) Uani 1 1 d . . . . .
N10 N 0.3322(3) 0.7296(2) 0.57631(19) 0.0439(9) 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
C21 C22 1.360(7) . ?
C21 N3 1.379(6) . ?
C21 C20 1.489(7) . ?
C22 C23 1.390(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.352(8) . ?
C23 H23 0.9300 . ?
C24 N3 1.383(6) . ?
C24 C25 1.477(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C19 N3 1.441(6) . ?
C19 C18 1.518(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 N2 1.479(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C16 1.526(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 N2 1.328(5) . ?
C16 C15 1.391(6) . ?
C15 C14 1.393(6) . ?
C15 H15 0.9300 . ?
C14 N1 1.329(5) . ?
C14 C13 1.522(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 C4 1.401(6) . ?
C9 C8 1.414(6) . ?
C9 N1 1.454(5) . ?
C8 C7 1.394(6) . ?
C8 C10 1.514(6) . ?
C7 C6 1.360(6) . ?
C7 H7 0.9300 . ?
C6 C5 1.376(7) . ?
C6 H6 0.9300 . ?
C5 C4 1.406(6) . ?
C5 H5 0.9300 . ?
C4 C3 1.498(6) . ?
C10 C11 1.523(6) . ?
C10 C12 1.527(6) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C3 C1 1.520(6) . ?
C3 C2 1.527(7) . ?
C3 H3 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C26 C27 1.405(6) . ?
C26 Er1 2.496(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N4 1.385(6) . ?
C27 C28 1.398(6) . ?
C28 C29 1.359(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.402(7) . ?
C29 C32 1.501(7) . ?
C30 C31 1.376(6) . ?
C30 H30 0.9300 . ?
C31 N4 1.353(6) . ?
C31 C33 1.490(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C41 C39 1.406(6) . ?
C41 Er1 2.450(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C39 N5 1.387(6) . ?
C39 C38 1.413(6) . ?
C38 C37 1.351(7) . ?
C38 H38 0.9300 . ?
C37 C36 1.396(7) . ?
C37 C40 1.511(7) . ?
C36 C35 1.375(7) . ?
C36 H36 0.9300 . ?
C35 N5 1.369(6) . ?
C35 C34 1.473(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C65 C64 1.359(8) . ?
C65 N8 1.382(6) . ?
C65 C66 1.490(8) . ?
C64 C63 1.400(8) . ?
C64 H64 0.9300 . ?
C63 C62 1.348(7) . ?
C63 H63 0.9300 . ?
C62 N8 1.385(6) . ?
C62 C61 1.495(7) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C60 N8 1.454(6) . ?
C60 C59 1.525(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C59 N7 1.476(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C58 C57 1.521(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 N7 1.324(5) . ?
C57 C56 1.400(6) . ?
C56 C55 1.404(6) . ?
C56 H56 0.9300 . ?
C55 N6 1.337(5) . ?
C55 C54 1.513(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C50 C49 1.407(6) . ?
C50 C45 1.410(6) . ?
C50 N6 1.444(5) . ?
C45 C46 1.406(6) . ?
C45 C44 1.519(7) . ?
C46 C47 1.374(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.365(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.395(6) . ?
C48 H48 0.9300 . ?
C49 C51 1.515(6) . ?
C44 C42 1.524(7) . ?
C44 C43 1.538(7) . ?
C44 H44 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C51 C52 1.519(6) . ?
C51 C53 1.536(6) . ?
C51 H51 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C82 C80 1.414(6) . ?
C82 Er2 2.494(5) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C80 N9 1.387(6) . ?
C80 C79 1.411(6) . ?
C79 C78 1.345(6) . ?
C79 H79 0.9300 . ?
C78 C77 1.396(7) . ?
C78 C81 1.524(7) . ?
C77 C76 1.373(7) . ?
C77 H77 0.9300 . ?
C76 N9 1.356(6) . ?
C76 C75 1.485(7) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C74 C72 1.399(6) . ?
C74 Er2 2.444(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C72 N10 1.371(6) . ?
C72 C71 1.414(6) . ?
C71 C70 1.347(7) . ?
C71 H71 0.9300 . ?
C70 C69 1.405(7) . ?
C70 C73 1.522(7) . ?
C69 C68 1.369(7) . ?
C69 H69 0.9300 . ?
C68 N10 1.360(6) . ?
C68 C67 1.493(7) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
Er1 N2 2.313(3) . ?
Er1 N1 2.354(3) . ?
Er1 N4 2.390(4) . ?
Er1 N5 2.430(4) . ?
Er2 N7 2.310(4) . ?
Er2 N6 2.357(3) . ?
Er2 N9 2.378(4) . ?
Er2 N10 2.445(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 C21 N3 107.5(5) . . ?
C22 C21 C20 129.0(6) . . ?
N3 C21 C20 123.6(5) . . ?
C21 C22 C23 107.9(6) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
C24 C23 C22 108.8(5) . . ?
C24 C23 H23 125.6 . . ?
C22 C23 H23 125.6 . . ?
C23 C24 N3 107.1(5) . . ?
C23 C24 C25 131.2(5) . . ?
N3 C24 C25 121.6(5) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C19 C18 115.9(4) . . ?
N3 C19 H19A 108.3 . . ?
C18 C19 H19A 108.3 . . ?
N3 C19 H19B 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
N2 C18 C19 112.6(4) . . ?
N2 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C16 C15 123.3(4) . . ?
N2 C16 C17 122.1(4) . . ?
C15 C16 C17 114.6(4) . . ?
C16 C15 C14 131.4(4) . . ?
C16 C15 H15 114.3 . . ?
C14 C15 H15 114.3 . . ?
N1 C14 C15 124.9(4) . . ?
N1 C14 C13 121.0(4) . . ?
C15 C14 C13 114.1(4) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C9 C8 121.1(4) . . ?
C4 C9 N1 118.2(4) . . ?
C8 C9 N1 120.6(4) . . ?
C7 C8 C9 117.7(4) . . ?
C7 C8 C10 118.4(4) . . ?
C9 C8 C10 123.8(4) . . ?
C6 C7 C8 122.3(5) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C9 C4 C5 117.6(4) . . ?
C9 C4 C3 122.6(4) . . ?
C5 C4 C3 119.7(4) . . ?
C8 C10 C11 111.4(4) . . ?
C8 C10 C12 111.8(4) . . ?
C11 C10 C12 107.7(4) . . ?
C8 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C12 C10 H10 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C3 C1 114.2(4) . . ?
C4 C3 C2 111.0(4) . . ?
C1 C3 C2 110.0(5) . . ?
C4 C3 H3 107.1 . . ?
C1 C3 H3 107.1 . . ?
C2 C3 H3 107.1 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C27 C26 Er1 86.7(3) . . ?
C27 C26 H26A 114.2 . . ?
Er1 C26 H26A 114.2 . . ?
C27 C26 H26B 114.2 . . ?
Er1 C26 H26B 114.2 . . ?
H26A C26 H26B 111.4 . . ?
N4 C27 C28 118.7(4) . . ?
N4 C27 C26 113.4(4) . . ?
C28 C27 C26 127.7(5) . . ?
C29 C28 C27 122.1(5) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 117.6(5) . . ?
C28 C29 C32 121.9(5) . . ?
C30 C29 C32 120.6(5) . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
N4 C31 C30 121.0(5) . . ?
N4 C31 C33 116.6(4) . . ?
C30 C31 C33 122.4(5) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C41 Er1 84.6(3) . . ?
C39 C41 H41A 114.5 . . ?
Er1 C41 H41A 114.5 . . ?
C39 C41 H41B 114.5 . . ?
Er1 C41 H41B 114.5 . . ?
H41A C41 H41B 111.7 . . ?
N5 C39 C41 113.2(4) . . ?
N5 C39 C38 119.4(4) . . ?
C41 C39 C38 127.1(5) . . ?
C37 C38 C39 121.5(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C37 C36 118.2(5) . . ?
C38 C37 C40 121.0(6) . . ?
C36 C37 C40 120.7(6) . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
N5 C35 C36 121.5(5) . . ?
N5 C35 C34 115.1(5) . . ?
C36 C35 C34 123.4(5) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C64 C65 N8 107.0(5) . . ?
C64 C65 C66 130.5(5) . . ?
N8 C65 C66 122.5(5) . . ?
C65 C64 C63 108.3(5) . . ?
C65 C64 H64 125.8 . . ?
C63 C64 H64 125.8 . . ?
C62 C63 C64 108.4(5) . . ?
C62 C63 H63 125.8 . . ?
C64 C63 H63 125.8 . . ?
C63 C62 N8 107.4(5) . . ?
C63 C62 C61 129.6(5) . . ?
N8 C62 C61 123.0(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N8 C60 C59 114.8(4) . . ?
N8 C60 H60A 108.6 . . ?
C59 C60 H60A 108.6 . . ?
N8 C60 H60B 108.6 . . ?
C59 C60 H60B 108.6 . . ?
H60A C60 H60B 107.5 . . ?
N7 C59 C60 112.7(4) . . ?
N7 C59 H59A 109.1 . . ?
C60 C59 H59A 109.1 . . ?
N7 C59 H59B 109.1 . . ?
C60 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N7 C57 C56 123.0(4) . . ?
N7 C57 C58 122.6(4) . . ?
C56 C57 C58 114.3(4) . . ?
C57 C56 C55 131.4(4) . . ?
C57 C56 H56 114.3 . . ?
C55 C56 H56 114.3 . . ?
N6 C55 C56 124.4(4) . . ?
N6 C55 C54 121.1(4) . . ?
C56 C55 C54 114.5(4) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C50 C45 120.1(4) . . ?
C49 C50 N6 120.7(4) . . ?
C45 C50 N6 119.1(4) . . ?
C46 C45 C50 118.6(5) . . ?
C46 C45 C44 119.3(4) . . ?
C50 C45 C44 122.0(4) . . ?
C47 C46 C45 121.0(5) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 119.9(5) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 121.9(5) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C48 C49 C50 118.4(4) . . ?
C48 C49 C51 117.5(4) . . ?
C50 C49 C51 124.0(4) . . ?
C45 C44 C42 113.5(4) . . ?
C45 C44 C43 109.8(4) . . ?
C42 C44 C43 110.3(5) . . ?
C45 C44 H44 107.7 . . ?
C42 C44 H44 107.7 . . ?
C43 C44 H44 107.7 . . ?
C44 C42 H42A 109.5 . . ?
C44 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C44 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C51 C52 112.6(4) . . ?
C49 C51 C53 111.1(4) . . ?
C52 C51 C53 108.1(4) . . ?
C49 C51 H51 108.3 . . ?
C52 C51 H51 108.3 . . ?
C53 C51 H51 108.3 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C80 C82 Er2 85.5(3) . . ?
C80 C82 H82A 114.4 . . ?
Er2 C82 H82A 114.4 . . ?
C80 C82 H82B 114.4 . . ?
Er2 C82 H82B 114.4 . . ?
H82A C82 H82B 111.5 . . ?
N9 C80 C79 119.1(4) . . ?
N9 C80 C82 113.6(4) . . ?
C79 C80 C82 127.1(5) . . ?
C78 C79 C80 121.3(5) . . ?
C78 C79 H79 119.3 . . ?
C80 C79 H79 119.3 . . ?
C79 C78 C77 118.3(5) . . ?
C79 C78 C81 122.1(5) . . ?
C77 C78 C81 119.6(5) . . ?
C76 C77 C78 120.7(5) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
N9 C76 C77 121.2(5) . . ?
N9 C76 C75 116.6(4) . . ?
C77 C76 C75 122.2(5) . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C74 Er2 84.7(3) . . ?
C72 C74 H74A 114.5 . . ?
Er2 C74 H74A 114.5 . . ?
C72 C74 H74B 114.5 . . ?
Er2 C74 H74B 114.5 . . ?
H74A C74 H74B 111.6 . . ?
N10 C72 C74 114.1(4) . . ?
N10 C72 C71 120.0(4) . . ?
C74 C72 C71 125.7(5) . . ?
C70 C71 C72 120.5(5) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C70 C69 118.9(5) . . ?
C71 C70 C73 121.2(6) . . ?
C69 C70 C73 119.9(6) . . ?
C68 C69 C70 119.6(5) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
N10 C68 C69 121.9(5) . . ?
N10 C68 C67 116.1(5) . . ?
C69 C68 C67 122.0(5) . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N2 Er1 N1 80.41(12) . . ?
N2 Er1 N4 150.37(13) . . ?
N1 Er1 N4 103.76(12) . . ?
N2 Er1 N5 99.69(12) . . ?
N1 Er1 N5 151.35(12) . . ?
N4 Er1 N5 90.28(12) . . ?
N2 Er1 C41 106.19(15) . . ?
N1 Er1 C41 95.09(14) . . ?
N4 Er1 C41 102.66(15) . . ?
N5 Er1 C41 57.09(14) . . ?
N2 Er1 C26 94.55(14) . . ?
N1 Er1 C26 116.24(14) . . ?
N4 Er1 C26 56.96(14) . . ?
N5 Er1 C26 92.38(15) . . ?
C41 Er1 C26 145.07(16) . . ?
N7 Er2 N6 80.58(12) . . ?
N7 Er2 N9 151.58(14) . . ?
N6 Er2 N9 102.74(12) . . ?
N7 Er2 C74 106.48(15) . . ?
N6 Er2 C74 96.71(14) . . ?
N9 Er2 C74 101.19(15) . . ?
N7 Er2 N10 98.60(12) . . ?
N6 Er2 N10 152.38(13) . . ?
N9 Er2 N10 91.06(12) . . ?
C74 Er2 N10 56.76(14) . . ?
N7 Er2 C82 95.66(14) . . ?
N6 Er2 C82 117.46(15) . . ?
N9 Er2 C82 57.44(14) . . ?
C74 Er2 C82 142.01(16) . . ?
N10 Er2 C82 90.15(15) . . ?
C21 N3 C24 108.7(4) . . ?
C21 N3 C19 125.1(4) . . ?
C24 N3 C19 126.2(5) . . ?
C16 N2 C18 119.2(4) . . ?
C16 N2 Er1 127.3(3) . . ?
C18 N2 Er1 112.3(3) . . ?
C14 N1 C9 118.6(3) . . ?
C14 N1 Er1 126.7(3) . . ?
C9 N1 Er1 114.7(2) . . ?
C31 N4 C27 119.8(4) . . ?
C31 N4 Er1 135.2(3) . . ?
C27 N4 Er1 91.4(3) . . ?
C35 N5 C39 118.5(4) . . ?
C35 N5 Er1 133.5(3) . . ?
C39 N5 Er1 85.8(3) . . ?
C65 N8 C62 109.0(4) . . ?
C65 N8 C60 125.4(4) . . ?
C62 N8 C60 125.6(4) . . ?
C57 N7 C59 119.0(4) . . ?
C57 N7 Er2 127.5(3) . . ?
C59 N7 Er2 112.8(3) . . ?
C55 N6 C50 117.6(3) . . ?
C55 N6 Er2 126.4(3) . . ?
C50 N6 Er2 115.9(2) . . ?
C76 N9 C80 119.1(4) . . ?
C76 N9 Er2 135.5(3) . . ?
C80 N9 Er2 90.7(3) . . ?
C68 N10 C72 118.7(4) . . ?
C68 N10 Er2 134.4(3) . . ?
C72 N10 Er2 85.2(3) . . ?

_refine_diff_density_max         1.353
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_6d
_database_code_depnum_ccdc_archive 'CCDC 1568359'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H92 N5 Si2 Yb'
_chemical_formula_weight         1088.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.0511(9)
_cell_length_b                   20.7963(15)
_cell_length_c                   23.9256(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5996.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.25

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             2292
_exptl_transmission_factor_min   0.5419
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.637
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_T_max  0.7354
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49979
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.297
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13560
_reflns_number_gt                9178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+0.5361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13560
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.1584(10) -0.1504(5) -0.0221(4) 0.112(4) Uani 1 1 d . . . . .
H1A H 0.121219 -0.190173 -0.030010 0.167 Uiso 1 1 calc R U . . .
H1B H 0.170366 -0.127310 -0.056368 0.167 Uiso 1 1 calc R U . . .
H1C H 0.113406 -0.124882 0.002502 0.167 Uiso 1 1 calc R U . . .
C2 C 0.2693(8) -0.1641(4) 0.0055(4) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.308212 -0.123142 0.010474 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3392(9) -0.2065(5) -0.0335(4) 0.109(4) Uani 1 1 d . . . . .
H3A H 0.301880 -0.246628 -0.039519 0.164 Uiso 1 1 calc R U . . .
H3B H 0.410319 -0.214300 -0.016708 0.164 Uiso 1 1 calc R U . . .
H3C H 0.349210 -0.184895 -0.068598 0.164 Uiso 1 1 calc R U . . .
C4 C 0.2538(7) -0.1942(3) 0.0626(4) 0.055(2) Uani 1 1 d . . . . .
C5 C 0.1939(8) -0.2518(3) 0.0663(4) 0.071(3) Uani 1 1 d . . . . .
H5 H 0.165291 -0.270128 0.033888 0.085 Uiso 1 1 calc R U . . .
C6 C 0.1765(8) -0.2817(4) 0.1164(4) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.134844 -0.319338 0.118142 0.089 Uiso 1 1 calc R U . . .
C7 C 0.2210(7) -0.2558(4) 0.1643(4) 0.069(3) Uani 1 1 d . . . . .
H7 H 0.211183 -0.277043 0.198162 0.082 Uiso 1 1 calc R U . . .
C8 C 0.2798(8) -0.1990(4) 0.1631(4) 0.053(3) Uani 1 1 d . . . . .
C9 C 0.2970(6) -0.1685(3) 0.1113(3) 0.0433(17) Uani 1 1 d . . . . .
C10 C 0.2375(10) -0.1366(6) 0.2497(5) 0.119(4) Uani 1 1 d . . . . .
H10A H 0.177272 -0.165436 0.257621 0.178 Uiso 1 1 calc R U . . .
H10B H 0.210734 -0.101245 0.227688 0.178 Uiso 1 1 calc R U . . .
H10C H 0.267774 -0.120672 0.284103 0.178 Uiso 1 1 calc R U . . .
C11 C 0.3260(8) -0.1718(4) 0.2178(3) 0.062(2) Uani 1 1 d . . . . .
H11 H 0.383088 -0.140222 0.207899 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3800(12) -0.2212(5) 0.2547(5) 0.133(5) Uani 1 1 d . . . . .
H12A H 0.406347 -0.200997 0.288255 0.200 Uiso 1 1 calc R U . . .
H12B H 0.441360 -0.240436 0.235274 0.200 Uiso 1 1 calc R U . . .
H12C H 0.326946 -0.253893 0.264176 0.200 Uiso 1 1 calc R U . . .
C13 C 0.5253(7) -0.1747(4) 0.0912(4) 0.079(3) Uani 1 1 d . . . . .
H13A H 0.523306 -0.203423 0.122599 0.118 Uiso 1 1 calc R U . . .
H13B H 0.601034 -0.166010 0.081332 0.118 Uiso 1 1 calc R U . . .
H13C H 0.488060 -0.194230 0.060036 0.118 Uiso 1 1 calc R U . . .
C14 C 0.4676(6) -0.1124(3) 0.1064(3) 0.0444(17) Uani 1 1 d . . . . .
C15 C 0.5401(6) -0.0608(3) 0.1167(3) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.605973 -0.061779 0.096465 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5287(6) -0.0081(4) 0.1528(3) 0.0457(18) Uani 1 1 d . . . . .
C17 C 0.6344(6) 0.0289(4) 0.1651(3) 0.058(2) Uani 1 1 d . . . . .
H17A H 0.621344 0.074036 0.159922 0.087 Uiso 1 1 calc R U . . .
H17B H 0.691957 0.014989 0.140071 0.087 Uiso 1 1 calc R U . . .
H17C H 0.656867 0.021038 0.202946 0.087 Uiso 1 1 calc R U . . .
C18 C 0.4299(7) 0.0495(4) 0.2247(3) 0.052(2) Uani 1 1 d . . . . .
H18A H 0.359600 0.072234 0.225701 0.062 Uiso 1 1 calc R U . . .
H18B H 0.488218 0.081416 0.221085 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4453(6) 0.0139(4) 0.2799(3) 0.059(3) Uani 1 1 d . . . . .
H19A H 0.394989 0.032237 0.307215 0.070 Uiso 1 1 calc R U . . .
H19B H 0.424035 -0.030667 0.274472 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6104(10) -0.0970(4) 0.2768(4) 0.093(3) Uani 1 1 d . . . . .
H20A H 0.549005 -0.116358 0.295990 0.140 Uiso 1 1 calc R U . . .
H20B H 0.674733 -0.123927 0.280513 0.140 Uiso 1 1 calc R U . . .
H20C H 0.592449 -0.092208 0.237905 0.140 Uiso 1 1 calc R U . . .
C21 C 0.6341(8) -0.0324(4) 0.3015(3) 0.059(2) Uani 1 1 d . . . . .
C22 C 0.7267(7) -0.0101(5) 0.3259(4) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.792422 -0.032832 0.330877 0.083 Uiso 1 1 calc R U . . .
C23 C 0.7070(9) 0.0531(5) 0.3425(4) 0.070(2) Uani 1 1 d . . . . .
H23 H 0.757586 0.079706 0.360631 0.084 Uiso 1 1 calc R U . . .
C24 C 0.6028(7) 0.0692(4) 0.3281(3) 0.054(2) Uani 1 1 d . . . . .
C25 C 0.5386(8) 0.1278(4) 0.3396(4) 0.079(3) Uani 1 1 d . . . . .
H25A H 0.582991 0.157070 0.361108 0.118 Uiso 1 1 calc R U . . .
H25B H 0.473010 0.116824 0.360248 0.118 Uiso 1 1 calc R U . . .
H25C H 0.517960 0.147738 0.304943 0.118 Uiso 1 1 calc R U . . .
C26 C 0.3712(7) 0.0440(4) 0.0251(3) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.308541 0.038843 0.000031 0.077 Uiso 1 1 calc R U . . .
H26B H 0.371501 0.089404 0.034432 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5110(10) -0.0463(4) -0.0473(4) 0.086(4) Uani 1 1 d . . . . .
H27A H 0.522697 -0.073568 -0.015460 0.129 Uiso 1 1 calc R U . . .
H27B H 0.574881 -0.047995 -0.071211 0.129 Uiso 1 1 calc R U . . .
H27C H 0.446879 -0.060743 -0.067523 0.129 Uiso 1 1 calc R U . . .
C28 C 0.4641(9) 0.0892(4) -0.0871(3) 0.084(3) Uani 1 1 d . . . . .
H28A H 0.398434 0.074560 -0.105957 0.126 Uiso 1 1 calc R U . . .
H28B H 0.526587 0.085626 -0.111793 0.126 Uiso 1 1 calc R U . . .
H28C H 0.454701 0.133273 -0.076198 0.126 Uiso 1 1 calc R U . . .
C29 C 0.6198(9) 0.0683(5) 0.0083(4) 0.103(4) Uani 1 1 d . . . . .
H29A H 0.637845 0.042703 0.040464 0.155 Uiso 1 1 calc R U . . .
H29B H 0.610611 0.112334 0.019442 0.155 Uiso 1 1 calc R U . . .
H29C H 0.678593 0.065261 -0.018592 0.155 Uiso 1 1 calc R U . . .
C30 C -0.0176(8) -0.1606(4) 0.1564(5) 0.093(3) Uani 1 1 d . . . . .
H30A H -0.005120 -0.170718 0.194985 0.140 Uiso 1 1 calc R U . . .
H30B H 0.040120 -0.179256 0.134002 0.140 Uiso 1 1 calc R U . . .
H30C H -0.088125 -0.177559 0.144886 0.140 Uiso 1 1 calc R U . . .
C31 C -0.0173(8) -0.0880(4) 0.1487(4) 0.061(3) Uani 1 1 d . . . . .
H31 H 0.056840 -0.072333 0.158575 0.073 Uiso 1 1 calc R U . . .
C32 C -0.0998(8) -0.0589(4) 0.1905(4) 0.091(3) Uani 1 1 d . . . . .
H32A H -0.172429 -0.076241 0.183810 0.137 Uiso 1 1 calc R U . . .
H32B H -0.101626 -0.013055 0.186047 0.137 Uiso 1 1 calc R U . . .
H32C H -0.076987 -0.069255 0.227915 0.137 Uiso 1 1 calc R U . . .
C33 C -0.0413(6) -0.0669(4) 0.0899(4) 0.054(2) Uani 1 1 d . . . . .
C34 C -0.1273(8) -0.0968(4) 0.0620(5) 0.080(3) Uani 1 1 d . . . . .
H34 H -0.168720 -0.128318 0.079990 0.096 Uiso 1 1 calc R U . . .
C35 C -0.1522(9) -0.0801(5) 0.0078(6) 0.094(4) Uani 1 1 d . . . . .
H35 H -0.209792 -0.100773 -0.010846 0.113 Uiso 1 1 calc R U . . .
C36 C -0.0934(8) -0.0340(4) -0.0184(4) 0.079(3) Uani 1 1 d . . . . .
H36 H -0.111541 -0.023570 -0.055062 0.095 Uiso 1 1 calc R U . . .
C37 C -0.0067(6) -0.0015(5) 0.0074(3) 0.0548(17) Uani 1 1 d . . . . .
C38 C 0.0210(6) -0.0186(3) 0.0623(3) 0.0426(18) Uani 1 1 d . . . . .
C39 C 0.1297(9) 0.0187(5) -0.0693(4) 0.101(4) Uani 1 1 d . . . . .
H39A H 0.182207 -0.009405 -0.051600 0.151 Uiso 1 1 calc R U . . .
H39B H 0.168615 0.051856 -0.089163 0.151 Uiso 1 1 calc R U . . .
H39C H 0.085172 -0.005568 -0.095112 0.151 Uiso 1 1 calc R U . . .
C40 C 0.0550(8) 0.0490(4) -0.0250(3) 0.062(2) Uani 1 1 d . . . . .
H40 H 0.101849 0.073131 0.001066 0.075 Uiso 1 1 calc R U . . .
C41 C -0.0248(10) 0.0969(5) -0.0538(5) 0.114(4) Uani 1 1 d . . . . .
H41A H -0.060258 0.076200 -0.084943 0.171 Uiso 1 1 calc R U . . .
H41B H 0.016378 0.133463 -0.066892 0.171 Uiso 1 1 calc R U . . .
H41C H -0.080078 0.110795 -0.027591 0.171 Uiso 1 1 calc R U . . .
C42 C 0.1027(6) 0.0641(3) 0.1206(3) 0.0354(16) Uani 1 1 d . . . . .
C57 C 0.4498(7) 0.1792(5) 0.1190(4) 0.080(3) Uani 1 1 d . . . . .
H57A H 0.487331 0.202395 0.148073 0.120 Uiso 1 1 calc R U . . .
H57B H 0.481619 0.190128 0.083488 0.120 Uiso 1 1 calc R U . . .
H57C H 0.457666 0.133816 0.125343 0.120 Uiso 1 1 calc R U . . .
C56 C 0.3276(7) 0.1968(3) 0.1192(3) 0.052(2) Uani 1 1 d . . . . .
H56 H 0.290393 0.169188 0.091837 0.063 Uiso 1 1 calc R U . . .
C58 C 0.3140(9) 0.2662(4) 0.0996(4) 0.086(3) Uani 1 1 d . . . . .
H58A H 0.238790 0.279749 0.105562 0.129 Uiso 1 1 calc R U . . .
H58B H 0.331338 0.268932 0.060486 0.129 Uiso 1 1 calc R U . . .
H58C H 0.363306 0.293468 0.120312 0.129 Uiso 1 1 calc R U . . .
C54 C 0.2737(7) 0.1847(4) 0.1754(4) 0.041(2) Uani 1 1 d . . . . .
C53 C 0.2958(8) 0.2278(3) 0.2176(4) 0.062(2) Uani 1 1 d . . . . .
H53 H 0.343643 0.261982 0.210770 0.075 Uiso 1 1 calc R U . . .
C52 C 0.2481(9) 0.2214(5) 0.2700(4) 0.080(3) Uani 1 1 d . . . . .
H52 H 0.263025 0.251171 0.298007 0.096 Uiso 1 1 calc R U . . .
C51 C 0.1802(9) 0.1715(4) 0.2798(4) 0.073(3) Uani 1 1 d . . . . .
H51 H 0.148243 0.167294 0.315009 0.088 Uiso 1 1 calc R U . . .
C50 C 0.1559(7) 0.1257(4) 0.2391(3) 0.0462(19) Uani 1 1 d . . . . .
C55 C 0.2043(6) 0.1319(3) 0.1856(3) 0.0360(15) Uani 1 1 d . . . . .
C48 C 0.0836(7) 0.0686(4) 0.2550(3) 0.060(2) Uani 1 1 d . . . . .
H48 H 0.068268 0.043514 0.221180 0.072 Uiso 1 1 calc R U . . .
C47 C 0.1435(9) 0.0253(5) 0.2967(4) 0.100(4) Uani 1 1 d . . . . .
H47A H 0.210999 0.009717 0.280304 0.149 Uiso 1 1 calc R U . . .
H47B H 0.096651 -0.010357 0.306217 0.149 Uiso 1 1 calc R U . . .
H47C H 0.160464 0.049456 0.329824 0.149 Uiso 1 1 calc R U . . .
C49 C -0.0269(8) 0.0904(5) 0.2800(4) 0.094(3) Uani 1 1 d . . . . .
H49A H -0.013764 0.111282 0.315181 0.140 Uiso 1 1 calc R U . . .
H49B H -0.073950 0.053722 0.285667 0.140 Uiso 1 1 calc R U . . .
H49C H -0.062443 0.119934 0.254886 0.140 Uiso 1 1 calc R U . . .
C43 C -0.0057(7) 0.1009(3) 0.1242(3) 0.048(2) Uani 1 1 d . . . . .
H43A H -0.030284 0.096321 0.162607 0.058 Uiso 1 1 calc R U . . .
H43B H -0.058029 0.076751 0.101686 0.058 Uiso 1 1 calc R U . . .
C44 C -0.1825(8) 0.1923(5) 0.0891(5) 0.107(4) Uani 1 1 d . . . . .
H44A H -0.224509 0.175706 0.119976 0.160 Uiso 1 1 calc R U . . .
H44B H -0.197499 0.167165 0.056312 0.160 Uiso 1 1 calc R U . . .
H44C H -0.203090 0.236225 0.082429 0.160 Uiso 1 1 calc R U . . .
C45 C 0.0515(9) 0.2160(4) 0.0450(4) 0.085(3) Uani 1 1 d . . . . .
H45A H 0.059206 0.261904 0.046512 0.128 Uiso 1 1 calc R U . . .
H45B H 0.014048 0.204130 0.011099 0.128 Uiso 1 1 calc R U . . .
H45C H 0.123644 0.196426 0.045755 0.128 Uiso 1 1 calc R U . . .
C46 C -0.0065(8) 0.2421(4) 0.1672(4) 0.080(3) Uani 1 1 d . . . . .
H46A H 0.071561 0.244670 0.174810 0.119 Uiso 1 1 calc R U . . .
H46B H -0.044297 0.225095 0.199269 0.119 Uiso 1 1 calc R U . . .
H46C H -0.034595 0.284212 0.158909 0.119 Uiso 1 1 calc R U . . .
N1 N 0.3589(5) -0.1084(2) 0.1111(2) 0.0407(14) Uani 1 1 d . . . . .
N2 N 0.4317(4) 0.0079(3) 0.1750(2) 0.0385(13) Uani 1 1 d . . . . .
N3 N 0.5574(5) 0.0155(3) 0.3027(2) 0.0476(18) Uani 1 1 d . . . . .
N4 N 0.1128(4) 0.0101(3) 0.0904(2) 0.0367(15) Uani 1 1 d . . . . .
N5 N 0.1962(5) 0.0822(2) 0.1453(2) 0.0312(11) Uani 1 1 d . . . . .
Si1 Si 0.4886(2) 0.03845(12) -0.02324(10) 0.0575(7) Uani 1 1 d . . . . .
Si2 Si -0.0303(2) 0.18802(10) 0.10591(12) 0.0608(6) Uani 1 1 d . . . . .
Yb1 Yb 0.30406(2) -0.00117(2) 0.10644(2) 0.03374(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.519(13) . ?
C2 C4 1.514(11) . ?
C2 C3 1.535(12) . ?
C4 C9 1.384(11) . ?
C4 C5 1.402(10) . ?
C5 C6 1.367(12) . ?
C6 C7 1.375(12) . ?
C7 C8 1.377(11) . ?
C8 C9 1.407(11) . ?
C8 C11 1.532(11) . ?
C9 N1 1.456(8) . ?
C10 C11 1.501(13) . ?
C11 C12 1.504(12) . ?
C13 C14 1.515(9) . ?
C14 N1 1.319(8) . ?
C14 C15 1.405(9) . ?
C15 C16 1.401(10) . ?
C16 N2 1.327(8) . ?
C16 C17 1.517(9) . ?
C18 N2 1.470(8) . ?
C18 C19 1.526(9) . ?
C19 N3 1.458(9) . ?
C20 C21 1.496(12) . ?
C21 C22 1.342(11) . ?
C21 N3 1.359(9) . ?
C22 C23 1.393(13) . ?
C23 C24 1.345(11) . ?
C24 N3 1.384(9) . ?
C24 C25 1.469(11) . ?
C26 Si1 1.831(8) . ?
C26 Yb1 2.307(7) . ?
C27 Si1 1.873(8) . ?
C28 Si1 1.880(8) . ?
C29 Si1 1.859(11) . ?
C30 C31 1.520(11) . ?
C31 C33 1.502(12) . ?
C31 C32 1.534(12) . ?
C33 C34 1.381(11) . ?
C33 C38 1.417(10) . ?
C34 C35 1.376(14) . ?
C35 C36 1.347(14) . ?
C36 C37 1.389(11) . ?
C37 C38 1.402(9) . ?
C37 C40 1.502(12) . ?
C38 N4 1.426(8) . ?
C39 C40 1.528(12) . ?
C40 C41 1.546(11) . ?
C42 N5 1.327(8) . ?
C42 N4 1.340(8) . ?
C42 C43 1.517(9) . ?
C57 C56 1.518(11) . ?
C56 C54 1.513(10) . ?
C56 C58 1.526(10) . ?
C54 C53 1.376(10) . ?
C54 C55 1.401(9) . ?
C53 C52 1.386(12) . ?
C52 C51 1.342(12) . ?
C51 C50 1.394(11) . ?
C50 C55 1.412(9) . ?
C50 C48 1.521(11) . ?
C55 N5 1.417(7) . ?
C48 C47 1.524(11) . ?
C48 C49 1.530(11) . ?
C43 Si2 1.887(7) . ?
C44 Si2 1.879(9) . ?
C45 Si2 1.854(9) . ?
C46 Si2 1.869(8) . ?
N1 Yb1 2.328(5) . ?
N2 Yb1 2.257(5) . ?
N4 Yb1 2.348(5) . ?
N5 Yb1 2.357(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
C4 C2 C1 111.3(9) . . ?
C4 C2 C3 112.3(8) . . ?
C1 C2 C3 109.0(8) . . ?
C9 C4 C5 118.1(8) . . ?
C9 C4 C2 123.6(7) . . ?
C5 C4 C2 118.2(8) . . ?
C6 C5 C4 121.5(8) . . ?
C5 C6 C7 119.5(8) . . ?
C6 C7 C8 121.3(9) . . ?
C7 C8 C9 118.8(9) . . ?
C7 C8 C11 119.1(8) . . ?
C9 C8 C11 122.1(8) . . ?
C4 C9 C8 120.7(7) . . ?
C4 C9 N1 121.4(7) . . ?
C8 C9 N1 117.8(7) . . ?
C10 C11 C12 110.1(9) . . ?
C10 C11 C8 110.9(8) . . ?
C12 C11 C8 113.9(8) . . ?
N1 C14 C15 123.7(6) . . ?
N1 C14 C13 122.0(6) . . ?
C15 C14 C13 114.2(7) . . ?
C16 C15 C14 130.1(7) . . ?
N2 C16 C15 122.0(7) . . ?
N2 C16 C17 122.3(7) . . ?
C15 C16 C17 115.7(7) . . ?
N2 C18 C19 114.3(6) . . ?
N3 C19 C18 115.2(6) . . ?
C22 C21 N3 107.6(8) . . ?
C22 C21 C20 129.8(9) . . ?
N3 C21 C20 122.5(8) . . ?
C21 C22 C23 108.0(8) . . ?
C24 C23 C22 108.7(8) . . ?
C23 C24 N3 106.3(8) . . ?
C23 C24 C25 130.6(9) . . ?
N3 C24 C25 122.9(8) . . ?
Si1 C26 Yb1 141.1(4) . . ?
C33 C31 C30 113.7(8) . . ?
C33 C31 C32 111.8(7) . . ?
C30 C31 C32 108.2(8) . . ?
C34 C33 C38 119.4(9) . . ?
C34 C33 C31 117.8(8) . . ?
C38 C33 C31 122.8(7) . . ?
C35 C34 C33 120.5(10) . . ?
C36 C35 C34 120.2(9) . . ?
C35 C36 C37 122.4(10) . . ?
C36 C37 C38 118.1(9) . . ?
C36 C37 C40 118.9(7) . . ?
C38 C37 C40 123.0(7) . . ?
C37 C38 C33 119.4(7) . . ?
C37 C38 N4 121.3(7) . . ?
C33 C38 N4 119.2(7) . . ?
C37 C40 C39 111.1(7) . . ?
C37 C40 C41 111.9(8) . . ?
C39 C40 C41 108.9(8) . . ?
N5 C42 N4 113.6(6) . . ?
N5 C42 C43 124.3(6) . . ?
N4 C42 C43 122.1(6) . . ?
C54 C56 C57 112.3(7) . . ?
C54 C56 C58 112.7(7) . . ?
C57 C56 C58 109.4(7) . . ?
C53 C54 C55 119.8(8) . . ?
C53 C54 C56 117.4(7) . . ?
C55 C54 C56 122.8(7) . . ?
C54 C53 C52 121.4(8) . . ?
C51 C52 C53 119.0(8) . . ?
C52 C51 C50 122.3(9) . . ?
C51 C50 C55 119.0(8) . . ?
C51 C50 C48 118.6(7) . . ?
C55 C50 C48 122.4(7) . . ?
C54 C55 C50 118.4(6) . . ?
C54 C55 N5 119.6(6) . . ?
C50 C55 N5 121.4(6) . . ?
C50 C48 C47 110.7(7) . . ?
C50 C48 C49 111.4(7) . . ?
C47 C48 C49 109.3(7) . . ?
C42 C43 Si2 127.4(6) . . ?
C14 N1 C9 117.1(5) . . ?
C14 N1 Yb1 109.8(4) . . ?
C9 N1 Yb1 132.7(4) . . ?
C16 N2 C18 119.0(6) . . ?
C16 N2 Yb1 106.7(4) . . ?
C18 N2 Yb1 128.8(5) . . ?
C21 N3 C24 109.4(7) . . ?
C21 N3 C19 127.2(7) . . ?
C24 N3 C19 123.4(7) . . ?
C42 N4 C38 122.3(6) . . ?
C42 N4 Yb1 94.9(4) . . ?
C38 N4 Yb1 142.8(4) . . ?
C42 N5 C55 124.6(6) . . ?
C42 N5 Yb1 94.8(4) . . ?
C55 N5 Yb1 140.1(4) . . ?
C26 Si1 C29 112.3(4) . . ?
C26 Si1 C27 111.4(4) . . ?
C29 Si1 C27 108.4(5) . . ?
C26 Si1 C28 110.9(4) . . ?
C29 Si1 C28 106.1(5) . . ?
C27 Si1 C28 107.5(4) . . ?
C45 Si2 C46 110.3(4) . . ?
C45 Si2 C44 109.6(5) . . ?
C46 Si2 C44 106.8(4) . . ?
C45 Si2 C43 113.6(4) . . ?
C46 Si2 C43 111.8(4) . . ?
C44 Si2 C43 104.4(4) . . ?
N2 Yb1 C26 109.9(3) . . ?
N2 Yb1 N1 81.5(2) . . ?
C26 Yb1 N1 109.3(2) . . ?
N2 Yb1 N4 141.20(19) . . ?
C26 Yb1 N4 99.5(2) . . ?
N1 Yb1 N4 112.5(2) . . ?
N2 Yb1 N5 91.6(2) . . ?
C26 Yb1 N5 103.1(2) . . ?
N1 Yb1 N5 147.29(19) . . ?
N4 Yb1 N5 56.63(18) . . ?

_refine_diff_density_max         2.036
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1568356'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H55 Er N4 Si'
_chemical_formula_weight         787.23

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

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

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

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

_cell_length_a                   15.441(3)
_cell_length_b                   19.768(4)
_cell_length_c                   27.157(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.637(2)
_cell_angle_gamma                90
_cell_volume                     8119(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.59

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             3240
_exptl_transmission_factor_min   0.3394
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.127
_shelx_estimated_absorpt_T_min   0.640
_shelx_estimated_absorpt_T_max   0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_T_max  0.6639
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89264
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.283
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17713
_reflns_number_gt                12332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.0352P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17713
_refine_ls_number_parameters     851
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0352(3) 0.3681(2) 0.34293(15) 0.0825(14) Uani 1 1 d . . . . .
H1A H -0.016464 0.396078 0.339780 0.124 Uiso 1 1 calc R U . . .
H1B H 0.017995 0.321373 0.341059 0.124 Uiso 1 1 calc R U . . .
H1C H 0.065399 0.378313 0.316204 0.124 Uiso 1 1 calc R U . . .
C2 C 0.0956(3) 0.3816(2) 0.39258(15) 0.0654(12) Uani 1 1 d . . . . .
H2 H 0.140293 0.345635 0.398227 0.079 Uiso 1 1 calc R U . . .
C3 C 0.1431(3) 0.4477(2) 0.39176(16) 0.0782(13) Uani 1 1 d . . . . .
H3A H 0.163320 0.451778 0.360701 0.117 Uiso 1 1 calc R U . . .
H3B H 0.192870 0.449246 0.419390 0.117 Uiso 1 1 calc R U . . .
H3C H 0.103541 0.484215 0.394668 0.117 Uiso 1 1 calc R U . . .
C4 C 0.0453(3) 0.37976(19) 0.43786(15) 0.0600(11) Uani 1 1 d . . . . .
C5 C -0.0368(3) 0.4030(2) 0.43221(16) 0.0685(12) Uani 1 1 d . . . . .
H5 H -0.064202 0.420704 0.401248 0.082 Uiso 1 1 calc R U . . .
C6 C -0.0819(3) 0.4018(2) 0.47021(17) 0.0707(12) Uani 1 1 d . . . . .
H6 H -0.141467 0.413350 0.464243 0.085 Uiso 1 1 calc R U . . .
C7 C -0.0384(3) 0.3832(2) 0.51789(16) 0.0659(11) Uani 1 1 d . . . . .
H7 H -0.067984 0.385150 0.544499 0.079 Uiso 1 1 calc R U . . .
C8 C 0.0494(3) 0.36150(19) 0.52647(15) 0.0568(10) Uani 1 1 d . . . . .
C9 C 0.0938(3) 0.36100(18) 0.48548(14) 0.0537(10) Uani 1 1 d . . . . .
C10 C 0.0959(3) 0.3422(2) 0.57880(14) 0.0589(10) Uani 1 1 d . . . . .
H10 H 0.158625 0.336242 0.577927 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0906(3) 0.3971(2) 0.61860(15) 0.0702(12) Uani 1 1 d . . . . .
H11A H 0.135139 0.430708 0.617929 0.105 Uiso 1 1 calc R U . . .
H11B H 0.099982 0.376665 0.651334 0.105 Uiso 1 1 calc R U . . .
H11C H 0.033244 0.417890 0.611268 0.105 Uiso 1 1 calc R U . . .
C12 C 0.0638(3) 0.27651(19) 0.59512(16) 0.0678(12) Uani 1 1 d . . . . .
H12A H 0.029365 0.284557 0.620279 0.102 Uiso 1 1 calc R U . . .
H12B H 0.113470 0.248348 0.608859 0.102 Uiso 1 1 calc R U . . .
H12C H 0.027889 0.254287 0.566761 0.102 Uiso 1 1 calc R U . . .
C13 C 0.2362(3) 0.44485(19) 0.52651(15) 0.0647(11) Uani 1 1 d . . . . .
H13A H 0.182826 0.463777 0.507122 0.097 Uiso 1 1 calc R U . . .
H13B H 0.285765 0.471926 0.522215 0.097 Uiso 1 1 calc R U . . .
H13C H 0.232670 0.444158 0.561396 0.097 Uiso 1 1 calc R U . . .
C14 C 0.2479(3) 0.37299(19) 0.50875(14) 0.0529(10) Uani 1 1 d . . . . .
C15 C 0.3329(3) 0.3506(2) 0.51646(13) 0.0578(10) Uani 1 1 d . . . . .
H15 H 0.374836 0.380910 0.533041 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3673(2) 0.2888(2) 0.50332(13) 0.0524(10) Uani 1 1 d . . . . .
C17 C 0.4683(2) 0.2805(2) 0.52165(14) 0.0622(11) Uani 1 1 d . . . . .
H17A H 0.479908 0.242138 0.543676 0.093 Uiso 1 1 calc R U . . .
H17B H 0.492084 0.320510 0.539415 0.093 Uiso 1 1 calc R U . . .
H17C H 0.495579 0.273722 0.493247 0.093 Uiso 1 1 calc R U . . .
C18 C 0.3638(2) 0.1844(2) 0.45704(13) 0.0562(10) Uani 1 1 d . . . . .
H18A H 0.326425 0.144701 0.455457 0.067 Uiso 1 1 calc R U . . .
H18B H 0.418757 0.174751 0.480321 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3837(2) 0.19720(19) 0.40511(14) 0.0553(9) Uani 1 1 d . U . . .
H19A H 0.401404 0.154818 0.392080 0.066 Uiso 1 1 calc R U . . .
H19B H 0.329770 0.211941 0.382828 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5774(3) 0.1669(2) 0.42812(15) 0.0779(14) Uani 1 1 d . . . . .
H20A H 0.557626 0.151792 0.457571 0.117 Uiso 1 1 calc R U . . .
H20B H 0.640818 0.169474 0.435170 0.117 Uiso 1 1 calc R U . . .
H20C H 0.558117 0.135612 0.401116 0.117 Uiso 1 1 calc R U . . .
C21 C 0.5410(3) 0.2329(2) 0.41383(15) 0.0652(12) Uani 1 1 d . . . . .
C22 C 0.5813(3) 0.2932(2) 0.40922(16) 0.0679(12) Uani 1 1 d . . . . .
H22 H 0.642140 0.299866 0.414798 0.082 Uiso 1 1 calc R U . . .
C23 C 0.5191(3) 0.3425(3) 0.39520(16) 0.0770(13) Uani 1 1 d . . . . .
H23 H 0.530602 0.387663 0.389278 0.092 Uiso 1 1 calc R U . . .
C24 C 0.4363(3) 0.3139(2) 0.39131(14) 0.0614(11) Uani 1 1 d . . . . .
C25 C 0.3501(3) 0.3465(2) 0.37848(14) 0.0663(11) Uani 1 1 d . . . . .
H25A H 0.353781 0.391063 0.392753 0.099 Uiso 1 1 calc R U . . .
H25B H 0.307579 0.320306 0.391649 0.099 Uiso 1 1 calc R U . . .
H25C H 0.332191 0.349536 0.342591 0.099 Uiso 1 1 calc R U . . .
C26 C 0.1311(2) 0.19677(18) 0.37675(13) 0.0540(10) Uani 1 1 d . . . . .
H26A H 0.078118 0.223038 0.364393 0.065 Uiso 1 1 calc R U . . .
H26B H 0.177005 0.216520 0.361624 0.065 Uiso 1 1 calc R U . . .
C27 C 0.0326(3) 0.06535(19) 0.37928(15) 0.0701(12) Uani 1 1 d . . . . .
H27A H 0.059472 0.057036 0.413816 0.105 Uiso 1 1 calc R U . . .
H27B H 0.020646 0.023023 0.361909 0.105 Uiso 1 1 calc R U . . .
H27C H -0.021664 0.089704 0.377580 0.105 Uiso 1 1 calc R U . . .
C28 C 0.2171(3) 0.0678(2) 0.35725(15) 0.0736(13) Uani 1 1 d . . . . .
H28A H 0.257924 0.091269 0.340930 0.110 Uiso 1 1 calc R U . . .
H28B H 0.205508 0.023683 0.342667 0.110 Uiso 1 1 calc R U . . .
H28C H 0.242120 0.063457 0.392456 0.110 Uiso 1 1 calc R U . . .
C29 C 0.0661(3) 0.1147(2) 0.28142(14) 0.0679(12) Uani 1 1 d . . . . .
H29A H 0.003862 0.124268 0.275127 0.102 Uiso 1 1 calc R U . . .
H29B H 0.075536 0.070668 0.268620 0.102 Uiso 1 1 calc R U . . .
H29C H 0.095512 0.148057 0.264965 0.102 Uiso 1 1 calc R U . . .
C30 C -0.0469(2) 0.21766(19) 0.45792(14) 0.0534(10) Uani 1 1 d . . . . .
H30 H -0.043101 0.257799 0.440624 0.064 Uiso 1 1 calc R U . . .
C31 C -0.1288(3) 0.1931(2) 0.45949(16) 0.0633(11) Uani 1 1 d . . . . .
H31 H -0.180236 0.215320 0.444013 0.076 Uiso 1 1 calc R U . . .
C32 C -0.1309(3) 0.1349(2) 0.48471(16) 0.0677(12) Uani 1 1 d . . . . .
H32 H -0.185723 0.115832 0.485433 0.081 Uiso 1 1 calc R U . . .
C33 C -0.0563(3) 0.1018(2) 0.50957(15) 0.0633(11) Uani 1 1 d . . . . .
H33 H -0.060481 0.061874 0.527079 0.076 Uiso 1 1 calc R U . . .
C34 C 0.0287(2) 0.13097(19) 0.50759(13) 0.0513(10) Uani 1 1 d . . . . .
C35 C 0.1115(3) 0.10145(18) 0.53107(13) 0.0514(10) Uani 1 1 d . . . . .
C36 C 0.1888(2) 0.12899(18) 0.52115(13) 0.0511(9) Uani 1 1 d . U . . .
C37 C 0.2652(2) 0.09722(18) 0.54618(13) 0.0546(10) Uani 1 1 d . U . . .
H37 H 0.318519 0.114133 0.540421 0.066 Uiso 1 1 calc R U . . .
C38 C 0.2703(3) 0.0432(2) 0.57868(15) 0.0673(12) Uani 1 1 d . . . . .
H38 H 0.323670 0.022969 0.593322 0.081 Uiso 1 1 calc R U . . .
C39 C 0.1910(3) 0.0215(2) 0.58779(16) 0.0707(12) Uani 1 1 d . . . . .
H39 H 0.190382 -0.014149 0.610035 0.085 Uiso 1 1 calc R U . . .
C40 C 0.1123(3) 0.0506(2) 0.56525(15) 0.0655(11) Uani 1 1 d . . . . .
H40 H 0.059588 0.035792 0.573214 0.079 Uiso 1 1 calc R U . . .
C41 C 0.7317(3) 0.2030(2) 0.06413(16) 0.0733(13) Uani 1 1 d . . . . .
H41A H 0.739695 0.187985 0.031745 0.110 Uiso 1 1 calc R U . . .
H41B H 0.788339 0.210266 0.085650 0.110 Uiso 1 1 calc R U . . .
H41C H 0.698805 0.244581 0.060471 0.110 Uiso 1 1 calc R U . . .
C42 C 0.6829(3) 0.1514(2) 0.08637(14) 0.0576(10) Uani 1 1 d . . . . .
H42 H 0.623791 0.169315 0.086538 0.069 Uiso 1 1 calc R U . . .
C43 C 0.6723(3) 0.0901(2) 0.05323(15) 0.0794(14) Uani 1 1 d . . . . .
H43A H 0.621915 0.095849 0.026370 0.119 Uiso 1 1 calc R U . . .
H43B H 0.663821 0.050898 0.072614 0.119 Uiso 1 1 calc R U . . .
H43C H 0.724412 0.084162 0.039470 0.119 Uiso 1 1 calc R U . . .
C44 C 0.7277(2) 0.13503(19) 0.14140(15) 0.0562(10) Uani 1 1 d . U . . .
C45 C 0.8091(3) 0.10622(19) 0.15127(15) 0.0610(11) Uani 1 1 d . . . . .
H45 H 0.837940 0.098806 0.124807 0.073 Uiso 1 1 calc R U . . .
C46 C 0.8498(3) 0.0879(2) 0.19817(17) 0.0681(12) Uani 1 1 d . . . . .
H46 H 0.906003 0.068846 0.203607 0.082 Uiso 1 1 calc R U . . .
C47 C 0.8088(3) 0.0974(2) 0.23738(16) 0.0656(12) Uani 1 1 d . . . . .
H47 H 0.837013 0.083628 0.269336 0.079 Uiso 1 1 calc R U . . .
C48 C 0.7264(3) 0.12685(19) 0.23116(15) 0.0610(11) Uani 1 1 d . . . . .
C49 C 0.6807(3) 0.1366(2) 0.27563(14) 0.0598(11) Uani 1 1 d . . . . .
H49 H 0.634861 0.171029 0.265816 0.072 Uiso 1 1 calc R U . . .
C50 C 0.7449(3) 0.1631(2) 0.32335(14) 0.0724(13) Uani 1 1 d . . . . .
H50A H 0.769485 0.125538 0.343879 0.109 Uiso 1 1 calc R U . . .
H50B H 0.713128 0.191785 0.342106 0.109 Uiso 1 1 calc R U . . .
H50C H 0.791687 0.188458 0.313534 0.109 Uiso 1 1 calc R U . . .
C51 C 0.6343(3) 0.0716(2) 0.28731(16) 0.0756(13) Uani 1 1 d . . . . .
H51A H 0.577715 0.068151 0.264996 0.113 Uiso 1 1 calc R U . . .
H51B H 0.626275 0.072980 0.321444 0.113 Uiso 1 1 calc R U . . .
H51C H 0.669833 0.033174 0.282801 0.113 Uiso 1 1 calc R U . . .
C52 C 0.6817(2) 0.14332(18) 0.18218(15) 0.0513(9) Uani 1 1 d . U . . .
C53 C 0.5296(3) 0.06609(18) 0.14879(15) 0.0645(11) Uani 1 1 d . . . . .
H53A H 0.485194 0.043518 0.162907 0.097 Uiso 1 1 calc R U . . .
H53B H 0.586938 0.049421 0.164411 0.097 Uiso 1 1 calc R U . . .
H53C H 0.519360 0.057528 0.113288 0.097 Uiso 1 1 calc R U . . .
C54 C 0.5251(2) 0.14297(19) 0.15805(12) 0.0473(9) Uani 1 1 d . . . . .
C55 C 0.4449(2) 0.17287(19) 0.14764(13) 0.0504(9) Uani 1 1 d . U . . .
H55 H 0.399718 0.143699 0.132965 0.060 Uiso 1 1 calc R U . . .
C56 C 0.4163(2) 0.23643(19) 0.15407(13) 0.0465(8) Uani 1 1 d . U . . .
C57 C 0.3175(2) 0.2501(2) 0.13609(14) 0.0571(10) Uani 1 1 d . . . . .
H57A H 0.288094 0.208932 0.123619 0.086 Uiso 1 1 calc R U . . .
H57B H 0.309224 0.283265 0.109725 0.086 Uiso 1 1 calc R U . . .
H57C H 0.293205 0.266722 0.163635 0.086 Uiso 1 1 calc R U . . .
C58 C 0.4371(2) 0.34995(18) 0.19161(13) 0.0505(9) Uani 1 1 d . . . . .
H58A H 0.382577 0.360894 0.168328 0.061 Uiso 1 1 calc R U . . .
H58B H 0.479531 0.385376 0.189201 0.061 Uiso 1 1 calc R U . . .
C59 C 0.4196(2) 0.34914(19) 0.24476(14) 0.0551(10) Uani 1 1 d . . . . .
H59A H 0.472835 0.334513 0.267678 0.066 Uiso 1 1 calc R U . . .
H59B H 0.406647 0.394872 0.254032 0.066 Uiso 1 1 calc R U . . .
C60 C 0.4425(3) 0.20271(19) 0.28022(14) 0.0595(11) Uani 1 1 d . . . . .
H60A H 0.433042 0.158049 0.291991 0.089 Uiso 1 1 calc R U . . .
H60B H 0.480069 0.227604 0.306506 0.089 Uiso 1 1 calc R U . . .
H60C H 0.470064 0.199650 0.251625 0.089 Uiso 1 1 calc R U . . .
C61 C 0.3559(3) 0.2381(2) 0.26553(13) 0.0533(10) Uani 1 1 d . . . . .
C62 C 0.2732(3) 0.2129(2) 0.26370(14) 0.0623(11) Uani 1 1 d . . . . .
H62 H 0.258913 0.168844 0.271092 0.075 Uiso 1 1 calc R U . . .
C63 C 0.2134(3) 0.2666(2) 0.24842(15) 0.0640(11) Uani 1 1 d . . . . .
H63 H 0.152310 0.263653 0.244594 0.077 Uiso 1 1 calc R U . . .
C64 C 0.2584(2) 0.3229(2) 0.24016(14) 0.0569(10) Uani 1 1 d . . . . .
C65 C 0.2283(2) 0.3921(2) 0.22597(15) 0.0692(12) Uani 1 1 d . . . . .
H65A H 0.165054 0.392622 0.215914 0.104 Uiso 1 1 calc R U . . .
H65B H 0.254100 0.407153 0.198536 0.104 Uiso 1 1 calc R U . . .
H65C H 0.246228 0.421725 0.254206 0.104 Uiso 1 1 calc R U . . .
C66 C 0.6680(2) 0.33860(19) 0.27103(13) 0.0537(10) Uani 1 1 d . . . . .
H66A H 0.620774 0.328921 0.288718 0.064 Uiso 1 1 calc R U . . .
H66B H 0.718985 0.312859 0.287793 0.064 Uiso 1 1 calc R U . . .
C67 C 0.6131(3) 0.4871(2) 0.24495(17) 0.0831(14) Uani 1 1 d . . . . .
H67A H 0.558671 0.463284 0.233128 0.125 Uiso 1 1 calc R U . . .
H67B H 0.635302 0.503988 0.216751 0.125 Uiso 1 1 calc R U . . .
H67C H 0.602723 0.524225 0.265799 0.125 Uiso 1 1 calc R U . . .
C68 C 0.7105(3) 0.4517(2) 0.35069(15) 0.0750(13) Uani 1 1 d . . . . .
H68A H 0.704408 0.412057 0.370118 0.113 Uiso 1 1 calc R U . . .
H68B H 0.666314 0.484230 0.354689 0.113 Uiso 1 1 calc R U . . .
H68C H 0.768210 0.470906 0.362110 0.113 Uiso 1 1 calc R U . . .
C69 C 0.8028(2) 0.4464(2) 0.26501(14) 0.0636(11) Uani 1 1 d . . . . .
H69A H 0.834970 0.405025 0.264053 0.095 Uiso 1 1 calc R U . . .
H69B H 0.836491 0.476386 0.289397 0.095 Uiso 1 1 calc R U . . .
H69C H 0.792618 0.467410 0.232475 0.095 Uiso 1 1 calc R U . . .
C70 C 0.8434(2) 0.28001(19) 0.19873(15) 0.0577(10) Uani 1 1 d . . . . .
H70 H 0.835454 0.245716 0.220831 0.069 Uiso 1 1 calc R U . . .
C71 C 0.9289(3) 0.2987(2) 0.19572(16) 0.0618(11) Uani 1 1 d . . . . .
H71 H 0.977560 0.278809 0.216450 0.074 Uiso 1 1 calc R U . . .
C72 C 0.9395(3) 0.3460(2) 0.16226(16) 0.0665(11) Uani 1 1 d . . . . .
H72 H 0.995929 0.357776 0.158265 0.080 Uiso 1 1 calc R U . . .
C73 C 0.8666(3) 0.3771(2) 0.13370(15) 0.0599(10) Uani 1 1 d . . . . .
H73 H 0.874088 0.411016 0.111177 0.072 Uiso 1 1 calc R U . . .
C74 C 0.7820(2) 0.35826(19) 0.13831(14) 0.0502(9) Uani 1 1 d . . . . .
C75 C 0.6996(2) 0.38693(18) 0.10808(13) 0.0519(9) Uani 1 1 d . . . . .
C76 C 0.6184(2) 0.36901(18) 0.12013(13) 0.0489(9) Uani 1 1 d . . . . .
C77 C 0.5455(3) 0.3967(2) 0.09020(14) 0.0588(10) Uani 1 1 d . . . . .
H77 H 0.490466 0.384518 0.096239 0.071 Uiso 1 1 calc R U . . .
C78 C 0.5477(3) 0.4407(2) 0.05243(16) 0.0695(12) Uani 1 1 d . . . . .
H78 H 0.495597 0.458808 0.033893 0.083 Uiso 1 1 calc R U . . .
C79 C 0.6268(3) 0.4579(2) 0.04201(16) 0.0687(12) Uani 1 1 d . . . . .
H79 H 0.629837 0.489380 0.017000 0.082 Uiso 1 1 calc R U . . .
C80 C 0.7004(3) 0.4294(2) 0.06775(15) 0.0633(11) Uani 1 1 d . . . . .
H80 H 0.753856 0.438387 0.058289 0.076 Uiso 1 1 calc R U . . .
Er1 Er 0.17207(2) 0.22284(2) 0.46410(2) 0.04459(5) Uani 1 1 d . . . . .
Er2 Er 0.62376(2) 0.29104(2) 0.18858(2) 0.04651(5) Uani 1 1 d . . . . .
N1 N 0.1820(2) 0.33317(15) 0.49056(11) 0.0507(8) Uani 1 1 d . . . . .
N2 N 0.32066(19) 0.24024(16) 0.47631(11) 0.0491(8) Uani 1 1 d . . . . .
N3 N 0.4517(2) 0.24684(19) 0.40389(11) 0.0571(8) Uani 1 1 d . U . . .
N4 N 0.02826(19) 0.18704(15) 0.47996(11) 0.0488(8) Uani 1 1 d . . . . .
N5 N 0.60290(18) 0.17890(15) 0.17559(11) 0.0508(8) Uani 1 1 d . . . . .
N6 N 0.47060(18) 0.28642(14) 0.17671(10) 0.0450(7) Uani 1 1 d . . . . .
N7 N 0.34724(19) 0.30545(16) 0.25093(11) 0.0537(8) Uani 1 1 d . . . . .
N8 N 0.77344(18) 0.30920(15) 0.17139(11) 0.0490(8) Uani 1 1 d . . . . .
Si1 Si 0.11038(8) 0.11709(6) 0.34882(4) 0.0589(3) Uani 1 1 d . . . . .
Si2 Si 0.69626(7) 0.42801(6) 0.28241(4) 0.0573(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 1.501(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.501(5) . ?
C2 C4 1.583(5) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.327(5) . ?
C4 C9 1.408(5) . ?
C5 C6 1.357(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(5) . ?
C8 C10 1.507(5) . ?
C9 N1 1.449(5) . ?
C10 C12 1.488(5) . ?
C10 C11 1.546(5) . ?
C10 H10 0.9800 . ?
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 C14 1.523(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.303(4) . ?
C14 C15 1.360(5) . ?
C15 C16 1.407(5) . ?
C15 H15 0.9300 . ?
C16 N2 1.328(4) . ?
C16 C17 1.547(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.440(4) . ?
C18 C19 1.524(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.443(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.442(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.363(5) . ?
C21 N3 1.377(5) . ?
C22 C23 1.367(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9300 . ?
C24 N3 1.377(5) . ?
C24 C25 1.456(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si1 1.749(3) . ?
C26 Er1 2.385(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 Si1 1.890(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 Si1 1.888(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 Si1 1.821(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N4 1.339(4) . ?
C30 C31 1.364(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.343(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.445(5) . ?
C33 H33 0.9300 . ?
C34 N4 1.338(4) . ?
C34 C35 1.433(5) . ?
C35 C40 1.366(5) . ?
C35 C36 1.387(5) . ?
C36 C37 1.388(5) . ?
C36 Er1 2.397(3) . ?
C37 C38 1.378(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.365(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.373(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.468(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.499(5) . ?
C42 C44 1.549(5) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.357(5) . ?
C44 C52 1.441(5) . ?
C45 C46 1.351(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.358(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.377(5) . ?
C47 H47 0.9300 . ?
C48 C52 1.408(5) . ?
C48 C49 1.529(5) . ?
C49 C51 1.534(5) . ?
C49 C50 1.556(5) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N5 1.385(4) . ?
C53 C54 1.544(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.350(5) . ?
C54 N5 1.394(4) . ?
C55 C56 1.355(5) . ?
C55 H55 0.9300 . ?
C56 N6 1.360(4) . ?
C56 C57 1.529(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 N6 1.447(4) . ?
C58 C59 1.521(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 N7 1.448(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.490(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.363(5) . ?
C61 N7 1.387(5) . ?
C62 C63 1.413(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.354(5) . ?
C63 H63 0.9300 . ?
C64 N7 1.388(4) . ?
C64 C65 1.471(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 Si2 1.832(4) . ?
C66 Er2 2.397(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 Si2 1.877(4) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 Si2 1.882(4) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 Si2 1.837(4) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 N8 1.315(4) . ?
C70 C71 1.389(5) . ?
C70 H70 0.9300 . ?
C71 C72 1.336(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.377(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.389(5) . ?
C73 H73 0.9300 . ?
C74 N8 1.346(4) . ?
C74 C75 1.480(5) . ?
C75 C80 1.382(5) . ?
C75 C76 1.404(5) . ?
C76 C77 1.363(5) . ?
C76 Er2 2.403(3) . ?
C77 C78 1.349(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.352(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.333(5) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
Er1 N2 2.277(3) . ?
Er1 N1 2.292(3) . ?
Er1 N4 2.450(3) . ?
Er2 N5 2.257(3) . ?
Er2 N6 2.323(3) . ?
Er2 N8 2.475(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 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 111.0(3) . . ?
C3 C2 C4 110.4(4) . . ?
C1 C2 C4 112.3(4) . . ?
C3 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C4 C2 H2 107.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 121.1(4) . . ?
C5 C4 C2 120.7(3) . . ?
C9 C4 C2 117.7(3) . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 C10 119.9(4) . . ?
C9 C8 C10 121.6(3) . . ?
C4 C9 C8 117.8(4) . . ?
C4 C9 N1 120.2(3) . . ?
C8 C9 N1 121.4(3) . . ?
C12 C10 C8 112.2(3) . . ?
C12 C10 C11 109.6(3) . . ?
C8 C10 C11 113.5(3) . . ?
C12 C10 H10 107.1 . . ?
C8 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 121.1(4) . . ?
N1 C14 C13 123.4(4) . . ?
C15 C14 C13 115.3(4) . . ?
C14 C15 C16 130.3(4) . . ?
C14 C15 H15 114.9 . . ?
C16 C15 H15 114.9 . . ?
N2 C16 C15 125.2(4) . . ?
N2 C16 C17 120.1(4) . . ?
C15 C16 C17 114.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 113.8(3) . . ?
N2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N3 C19 C18 114.7(3) . . ?
N3 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 105.3(4) . . ?
C22 C21 C20 130.9(4) . . ?
N3 C21 C20 123.7(4) . . ?
C21 C22 C23 109.9(4) . . ?
C21 C22 H22 125.0 . . ?
C23 C22 H22 125.0 . . ?
C22 C23 C24 108.4(4) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
N3 C24 C23 105.3(4) . . ?
N3 C24 C25 126.1(3) . . ?
C23 C24 C25 128.6(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 Er1 127.9(2) . . ?
Si1 C26 H26A 105.3 . . ?
Er1 C26 H26A 105.3 . . ?
Si1 C26 H26B 105.3 . . ?
Er1 C26 H26B 105.3 . . ?
H26A C26 H26B 106.0 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 123.5(4) . . ?
N4 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C32 C31 C30 116.0(4) . . ?
C32 C31 H31 122.0 . . ?
C30 C31 H31 122.0 . . ?
C31 C32 C33 123.6(4) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C34 117.9(4) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
N4 C34 C35 119.4(3) . . ?
N4 C34 C33 116.7(4) . . ?
C35 C34 C33 123.8(4) . . ?
C40 C35 C36 122.1(4) . . ?
C40 C35 C34 119.1(3) . . ?
C36 C35 C34 118.6(3) . . ?
C35 C36 C37 114.0(3) . . ?
C35 C36 Er1 116.4(3) . . ?
C37 C36 Er1 129.6(3) . . ?
C38 C37 C36 126.7(4) . . ?
C38 C37 H37 116.7 . . ?
C36 C37 H37 116.7 . . ?
C39 C38 C37 115.0(4) . . ?
C39 C38 H38 122.5 . . ?
C37 C38 H38 122.5 . . ?
C38 C39 C40 122.3(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C35 C40 C39 119.7(4) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 C42 C43 108.5(3) . . ?
C41 C42 C44 112.1(3) . . ?
C43 C42 C44 112.6(3) . . ?
C41 C42 H42 107.8 . . ?
C43 C42 H42 107.8 . . ?
C44 C42 H42 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C52 118.5(4) . . ?
C45 C44 C42 119.6(4) . . ?
C52 C44 C42 121.6(3) . . ?
C46 C45 C44 122.3(4) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 121.8(4) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C52 118.6(4) . . ?
C47 C48 C49 121.2(4) . . ?
C52 C48 C49 120.0(3) . . ?
C48 C49 C51 111.6(3) . . ?
C48 C49 C50 112.5(3) . . ?
C51 C49 C50 110.8(3) . . ?
C48 C49 H49 107.2 . . ?
C51 C49 H49 107.2 . . ?
C50 C49 H49 107.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 C48 119.4(3) . . ?
N5 C52 C44 121.0(3) . . ?
C48 C52 C44 118.4(3) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N5 122.7(3) . . ?
C55 C54 C53 117.8(3) . . ?
N5 C54 C53 119.6(3) . . ?
C54 C55 C56 133.5(4) . . ?
C54 C55 H55 113.3 . . ?
C56 C55 H55 113.3 . . ?
C55 C56 N6 123.0(3) . . ?
C55 C56 C57 116.9(3) . . ?
N6 C56 C57 120.0(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C58 C59 113.5(3) . . ?
N6 C58 H58A 108.9 . . ?
C59 C58 H58A 108.9 . . ?
N6 C58 H58B 108.9 . . ?
C59 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
N7 C59 C58 113.9(3) . . ?
N7 C59 H59A 108.8 . . ?
C58 C59 H59A 108.8 . . ?
N7 C59 H59B 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N7 107.8(4) . . ?
C62 C61 C60 128.4(4) . . ?
N7 C61 C60 123.9(3) . . ?
C61 C62 C63 106.7(4) . . ?
C61 C62 H62 126.6 . . ?
C63 C62 H62 126.6 . . ?
C64 C63 C62 109.9(4) . . ?
C64 C63 H63 125.1 . . ?
C62 C63 H63 125.1 . . ?
C63 C64 N7 106.2(4) . . ?
C63 C64 C65 131.5(4) . . ?
N7 C64 C65 122.2(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si2 C66 Er2 123.32(18) . . ?
Si2 C66 H66A 106.5 . . ?
Er2 C66 H66A 106.5 . . ?
Si2 C66 H66B 106.5 . . ?
Er2 C66 H66B 106.5 . . ?
H66A C66 H66B 106.5 . . ?
Si2 C67 H67A 109.5 . . ?
Si2 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Si2 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si2 C68 H68A 109.5 . . ?
Si2 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
Si2 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si2 C69 H69A 109.5 . . ?
Si2 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si2 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N8 C70 C71 122.2(4) . . ?
N8 C70 H70 118.9 . . ?
C71 C70 H70 118.9 . . ?
C72 C71 C70 118.3(4) . . ?
C72 C71 H71 120.9 . . ?
C70 C71 H71 120.9 . . ?
C71 C72 C73 119.9(4) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C72 C73 C74 120.4(4) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
N8 C74 C73 118.3(4) . . ?
N8 C74 C75 117.2(3) . . ?
C73 C74 C75 124.5(4) . . ?
C80 C75 C76 119.3(4) . . ?
C80 C75 C74 121.9(3) . . ?
C76 C75 C74 118.8(3) . . ?
C77 C76 C75 115.3(3) . . ?
C77 C76 Er2 128.0(3) . . ?
C75 C76 Er2 116.7(2) . . ?
C78 C77 C76 124.7(4) . . ?
C78 C77 H77 117.7 . . ?
C76 C77 H77 117.7 . . ?
C77 C78 C79 118.8(4) . . ?
C77 C78 H78 120.6 . . ?
C79 C78 H78 120.6 . . ?
C80 C79 C78 119.7(4) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C79 C80 C75 122.0(4) . . ?
C79 C80 H80 119.0 . . ?
C75 C80 H80 119.0 . . ?
N2 Er1 N1 78.99(11) . . ?
N2 Er1 C26 103.58(11) . . ?
N1 Er1 C26 120.33(11) . . ?
N2 Er1 C36 92.78(11) . . ?
N1 Er1 C36 122.83(11) . . ?
C26 Er1 C36 116.61(12) . . ?
N2 Er1 N4 160.10(10) . . ?
N1 Er1 N4 103.02(11) . . ?
C26 Er1 N4 92.55(11) . . ?
C36 Er1 N4 69.29(11) . . ?
N5 Er2 N6 80.25(10) . . ?
N5 Er2 C66 122.40(12) . . ?
N6 Er2 C66 103.61(11) . . ?
N5 Er2 C76 121.83(11) . . ?
N6 Er2 C76 92.43(11) . . ?
C66 Er2 C76 115.45(13) . . ?
N5 Er2 N8 102.84(10) . . ?
N6 Er2 N8 160.54(10) . . ?
C66 Er2 N8 91.04(11) . . ?
C76 Er2 N8 69.46(11) . . ?
C14 N1 C9 117.0(3) . . ?
C14 N1 Er1 133.8(3) . . ?
C9 N1 Er1 109.2(2) . . ?
C16 N2 C18 121.0(3) . . ?
C16 N2 Er1 127.4(3) . . ?
C18 N2 Er1 110.9(2) . . ?
C24 N3 C21 111.0(3) . . ?
C24 N3 C19 124.7(3) . . ?
C21 N3 C19 124.3(4) . . ?
C34 N4 C30 122.1(3) . . ?
C34 N4 Er1 115.8(2) . . ?
C30 N4 Er1 121.7(2) . . ?
C52 N5 C54 117.3(3) . . ?
C52 N5 Er2 112.6(2) . . ?
C54 N5 Er2 129.8(2) . . ?
C56 N6 C58 122.3(3) . . ?
C56 N6 Er2 127.5(2) . . ?
C58 N6 Er2 109.8(2) . . ?
C61 N7 C64 109.5(3) . . ?
C61 N7 C59 124.9(3) . . ?
C64 N7 C59 125.5(3) . . ?
C70 N8 C74 120.9(3) . . ?
C70 N8 Er2 121.5(3) . . ?
C74 N8 Er2 116.8(2) . . ?
C26 Si1 C29 117.23(19) . . ?
C26 Si1 C28 109.45(18) . . ?
C29 Si1 C28 104.51(18) . . ?
C26 Si1 C27 111.98(18) . . ?
C29 Si1 C27 106.46(18) . . ?
C28 Si1 C27 106.5(2) . . ?
C66 Si2 C69 110.03(17) . . ?
C66 Si2 C67 113.29(18) . . ?
C69 Si2 C67 106.7(2) . . ?
C66 Si2 C68 112.51(18) . . ?
C69 Si2 C68 105.73(18) . . ?
C67 Si2 C68 108.1(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
C3 C2 C4 C5 88.3(5) . . . . ?
C1 C2 C4 C5 -36.2(5) . . . . ?
C3 C2 C4 C9 -83.7(4) . . . . ?
C1 C2 C4 C9 151.8(4) . . . . ?
C9 C4 C5 C6 -8.7(7) . . . . ?
C2 C4 C5 C6 179.6(4) . . . . ?
C4 C5 C6 C7 7.7(7) . . . . ?
C5 C6 C7 C8 -4.2(7) . . . . ?
C6 C7 C8 C9 1.9(6) . . . . ?
C6 C7 C8 C10 179.3(4) . . . . ?
C5 C4 C9 C8 6.0(6) . . . . ?
C2 C4 C9 C8 178.0(3) . . . . ?
C5 C4 C9 N1 177.5(4) . . . . ?
C2 C4 C9 N1 -10.5(5) . . . . ?
C7 C8 C9 C4 -2.7(6) . . . . ?
C10 C8 C9 C4 180.0(3) . . . . ?
C7 C8 C9 N1 -174.1(3) . . . . ?
C10 C8 C9 N1 8.6(6) . . . . ?
C7 C8 C10 C12 72.5(5) . . . . ?
C9 C8 C10 C12 -110.2(4) . . . . ?
C7 C8 C10 C11 -52.4(5) . . . . ?
C9 C8 C10 C11 124.9(4) . . . . ?
N1 C14 C15 C16 7.0(6) . . . . ?
C13 C14 C15 C16 -177.5(4) . . . . ?
C14 C15 C16 N2 5.3(6) . . . . ?
C14 C15 C16 C17 -176.4(4) . . . . ?
N2 C18 C19 N3 69.6(4) . . . . ?
N3 C21 C22 C23 -2.0(5) . . . . ?
C20 C21 C22 C23 -179.2(4) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C22 C23 C24 N3 0.6(5) . . . . ?
C22 C23 C24 C25 178.7(4) . . . . ?
N4 C30 C31 C32 -0.3(6) . . . . ?
C30 C31 C32 C33 2.4(6) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C32 C33 C34 N4 -2.4(5) . . . . ?
C32 C33 C34 C35 -179.1(4) . . . . ?
N4 C34 C35 C40 170.1(4) . . . . ?
C33 C34 C35 C40 -13.3(6) . . . . ?
N4 C34 C35 C36 -5.0(5) . . . . ?
C33 C34 C35 C36 171.5(3) . . . . ?
C40 C35 C36 C37 4.3(6) . . . . ?
C34 C35 C36 C37 179.3(3) . . . . ?
C40 C35 C36 Er1 -175.9(3) . . . . ?
C34 C35 C36 Er1 -0.9(5) . . . . ?
C35 C36 C37 C38 -0.2(6) . . . . ?
Er1 C36 C37 C38 180.0(3) . . . . ?
C36 C37 C38 C39 -2.6(6) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C36 C35 C40 C39 -5.5(6) . . . . ?
C34 C35 C40 C39 179.5(4) . . . . ?
C38 C39 C40 C35 2.4(7) . . . . ?
C41 C42 C44 C45 -64.7(5) . . . . ?
C43 C42 C44 C45 58.0(5) . . . . ?
C41 C42 C44 C52 121.6(4) . . . . ?
C43 C42 C44 C52 -115.7(4) . . . . ?
C52 C44 C45 C46 -3.0(6) . . . . ?
C42 C44 C45 C46 -176.9(4) . . . . ?
C44 C45 C46 C47 0.8(7) . . . . ?
C45 C46 C47 C48 -1.5(7) . . . . ?
C46 C47 C48 C52 4.3(6) . . . . ?
C46 C47 C48 C49 179.4(4) . . . . ?
C47 C48 C49 C51 -82.0(5) . . . . ?
C52 C48 C49 C51 93.1(4) . . . . ?
C47 C48 C49 C50 43.3(5) . . . . ?
C52 C48 C49 C50 -141.6(4) . . . . ?
C47 C48 C52 N5 -173.7(4) . . . . ?
C49 C48 C52 N5 11.1(5) . . . . ?
C47 C48 C52 C44 -6.3(6) . . . . ?
C49 C48 C52 C44 178.5(3) . . . . ?
C45 C44 C52 N5 172.9(3) . . . . ?
C42 C44 C52 N5 -13.3(5) . . . . ?
C45 C44 C52 C48 5.7(5) . . . . ?
C42 C44 C52 C48 179.5(3) . . . . ?
N5 C54 C55 C56 -6.3(6) . . . . ?
C53 C54 C55 C56 175.0(4) . . . . ?
C54 C55 C56 N6 -2.8(6) . . . . ?
C54 C55 C56 C57 179.2(4) . . . . ?
N6 C58 C59 N7 -67.6(4) . . . . ?
N7 C61 C62 C63 -0.9(4) . . . . ?
C60 C61 C62 C63 179.0(4) . . . . ?
C61 C62 C63 C64 1.1(5) . . . . ?
C62 C63 C64 N7 -0.9(5) . . . . ?
C62 C63 C64 C65 -177.1(4) . . . . ?
N8 C70 C71 C72 -2.9(6) . . . . ?
C70 C71 C72 C73 3.2(6) . . . . ?
C71 C72 C73 C74 -2.0(6) . . . . ?
C72 C73 C74 N8 0.2(6) . . . . ?
C72 C73 C74 C75 -177.7(4) . . . . ?
N8 C74 C75 C80 -169.5(4) . . . . ?
C73 C74 C75 C80 8.5(6) . . . . ?
N8 C74 C75 C76 8.9(5) . . . . ?
C73 C74 C75 C76 -173.1(4) . . . . ?
C80 C75 C76 C77 -0.7(5) . . . . ?
C74 C75 C76 C77 -179.2(3) . . . . ?
C80 C75 C76 Er2 177.3(3) . . . . ?
C74 C75 C76 Er2 -1.1(4) . . . . ?
C75 C76 C77 C78 -2.6(6) . . . . ?
Er2 C76 C77 C78 179.7(3) . . . . ?
C76 C77 C78 C79 1.8(7) . . . . ?
C77 C78 C79 C80 2.5(7) . . . . ?
C78 C79 C80 C75 -5.8(7) . . . . ?
C76 C75 C80 C79 4.9(6) . . . . ?
C74 C75 C80 C79 -176.7(4) . . . . ?
C15 C14 N1 C9 177.8(3) . . . . ?
C13 C14 N1 C9 2.6(5) . . . . ?
C15 C14 N1 Er1 -1.3(5) . . . . ?
C13 C14 N1 Er1 -176.4(3) . . . . ?
C4 C9 N1 C14 104.4(4) . . . . ?
C8 C9 N1 C14 -84.4(4) . . . . ?
C4 C9 N1 Er1 -76.3(4) . . . . ?
C8 C9 N1 Er1 94.9(4) . . . . ?
C15 C16 N2 C18 168.5(3) . . . . ?
C17 C16 N2 C18 -9.7(5) . . . . ?
C15 C16 N2 Er1 -21.5(5) . . . . ?
C17 C16 N2 Er1 160.3(2) . . . . ?
C19 C18 N2 C16 -89.7(4) . . . . ?
C19 C18 N2 Er1 98.9(3) . . . . ?
C23 C24 N3 C21 -1.9(4) . . . . ?
C25 C24 N3 C21 180.0(4) . . . . ?
C23 C24 N3 C19 179.8(3) . . . . ?
C25 C24 N3 C19 1.7(6) . . . . ?
C22 C21 N3 C24 2.4(4) . . . . ?
C20 C21 N3 C24 179.9(4) . . . . ?
C22 C21 N3 C19 -179.3(3) . . . . ?
C20 C21 N3 C19 -1.8(6) . . . . ?
C18 C19 N3 C24 -97.2(4) . . . . ?
C18 C19 N3 C21 84.7(4) . . . . ?
C35 C34 N4 C30 -178.7(3) . . . . ?
C33 C34 N4 C30 4.5(5) . . . . ?
C35 C34 N4 Er1 8.1(4) . . . . ?
C33 C34 N4 Er1 -168.7(2) . . . . ?
C31 C30 N4 C34 -3.3(6) . . . . ?
C31 C30 N4 Er1 169.5(3) . . . . ?
C48 C52 N5 C54 -105.3(4) . . . . ?
C44 C52 N5 C54 87.6(4) . . . . ?
C48 C52 N5 Er2 80.2(4) . . . . ?
C44 C52 N5 Er2 -86.9(4) . . . . ?
C55 C54 N5 C52 -176.4(3) . . . . ?
C53 C54 N5 C52 2.2(5) . . . . ?
C55 C54 N5 Er2 -3.1(5) . . . . ?
C53 C54 N5 Er2 175.6(2) . . . . ?
C55 C56 N6 C58 -168.4(3) . . . . ?
C57 C56 N6 C58 9.6(5) . . . . ?
C55 C56 N6 Er2 19.6(5) . . . . ?
C57 C56 N6 Er2 -162.4(2) . . . . ?
C59 C58 N6 C56 89.8(4) . . . . ?
C59 C58 N6 Er2 -97.0(3) . . . . ?
C62 C61 N7 C64 0.4(4) . . . . ?
C60 C61 N7 C64 -179.5(3) . . . . ?
C62 C61 N7 C59 -175.8(3) . . . . ?
C60 C61 N7 C59 4.2(5) . . . . ?
C63 C64 N7 C61 0.3(4) . . . . ?
C65 C64 N7 C61 177.0(3) . . . . ?
C63 C64 N7 C59 176.5(3) . . . . ?
C65 C64 N7 C59 -6.8(6) . . . . ?
C58 C59 N7 C61 91.8(4) . . . . ?
C58 C59 N7 C64 -83.8(4) . . . . ?
C71 C70 N8 C74 1.1(5) . . . . ?
C71 C70 N8 Er2 -168.2(3) . . . . ?
C73 C74 N8 C70 0.2(5) . . . . ?
C75 C74 N8 C70 178.3(3) . . . . ?
C73 C74 N8 Er2 170.0(3) . . . . ?
C75 C74 N8 Er2 -11.9(4) . . . . ?
Er1 C26 Si1 C29 172.0(2) . . . . ?
Er1 C26 Si1 C28 -69.2(3) . . . . ?
Er1 C26 Si1 C27 48.6(3) . . . . ?
Er2 C66 Si2 C69 -71.5(2) . . . . ?
Er2 C66 Si2 C67 47.9(3) . . . . ?
Er2 C66 Si2 C68 170.91(19) . . . . ?

_refine_diff_density_max         1.855
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_7c
_database_code_depnum_ccdc_archive 'CCDC 1568360'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H82 Er N5 Si'
_chemical_formula_weight         996.59

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

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

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

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

_cell_length_a                   12.637(3)
_cell_length_b                   12.882(3)
_cell_length_c                   17.262(3)
_cell_angle_alpha                84.376(2)
_cell_angle_beta                 87.531(2)
_cell_angle_gamma                76.720(2)
_cell_volume                     2721.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1046
_exptl_transmission_factor_min   0.5034
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.601
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31341
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.186
_diffrn_reflns_theta_max         27.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12238
_reflns_number_gt                10430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+0.0734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12238
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1684(2) 0.5909(2) 0.09420(15) 0.0483(6) Uani 1 1 d . . . . .
C2 C 0.1125(3) 0.6557(2) 0.03138(17) 0.0606(8) Uani 1 1 d . . . . .
C3 C 0.1509(3) 0.6370(3) -0.04338(19) 0.0799(10) Uani 1 1 d . . . . .
H3 H 0.115051 0.678901 -0.085552 0.096 Uiso 1 1 calc R U . . .
C4 C 0.2416(4) 0.5571(4) -0.0563(2) 0.0903(12) Uani 1 1 d . . . . .
H4 H 0.265488 0.545038 -0.106998 0.108 Uiso 1 1 calc R U . . .
C5 C 0.2964(3) 0.4958(3) 0.00437(19) 0.0771(10) Uani 1 1 d . . . . .
H5 H 0.358198 0.443244 -0.005384 0.093 Uiso 1 1 calc R U . . .
C6 C 0.2610(3) 0.5109(2) 0.08151(16) 0.0584(7) Uani 1 1 d . . . . .
C7 C 0.3252(3) 0.4412(3) 0.14703(18) 0.0692(9) Uani 1 1 d . . . . .
H7 H 0.285156 0.458187 0.195762 0.083 Uiso 1 1 calc R U . . .
C8 C 0.4358(3) 0.4668(4) 0.1526(2) 0.1044(14) Uani 1 1 d . . . . .
H8A H 0.476620 0.452343 0.105086 0.157 Uiso 1 1 calc R U . . .
H8B H 0.474217 0.423133 0.195370 0.157 Uiso 1 1 calc R U . . .
H8C H 0.426594 0.540983 0.160744 0.157 Uiso 1 1 calc R U . . .
C9 C 0.3361(4) 0.3214(3) 0.1396(2) 0.1002(13) Uani 1 1 d . . . . .
H9A H 0.265043 0.306494 0.139889 0.150 Uiso 1 1 calc R U . . .
H9B H 0.376333 0.280279 0.182591 0.150 Uiso 1 1 calc R U . . .
H9C H 0.373689 0.302515 0.091685 0.150 Uiso 1 1 calc R U . . .
C10 C 0.0115(3) 0.7439(3) 0.0429(2) 0.0753(10) Uani 1 1 d . . . . .
H10 H 0.003214 0.752616 0.098736 0.090 Uiso 1 1 calc R U . . .
C11 C -0.0912(4) 0.7142(4) 0.0173(3) 0.1239(18) Uani 1 1 d . . . . .
H11A H -0.153999 0.766647 0.032115 0.186 Uiso 1 1 calc R U . . .
H11B H -0.095240 0.645070 0.041996 0.186 Uiso 1 1 calc R U . . .
H11C H -0.088848 0.712200 -0.038179 0.186 Uiso 1 1 calc R U . . .
C12 C 0.0205(4) 0.8506(3) 0.0016(2) 0.1031(14) Uani 1 1 d . . . . .
H12A H 0.084706 0.869397 0.018123 0.155 Uiso 1 1 calc R U . . .
H12B H -0.042367 0.904496 0.014166 0.155 Uiso 1 1 calc R U . . .
H12C H 0.024926 0.845650 -0.053588 0.155 Uiso 1 1 calc R U . . .
C13 C 0.0480(2) 0.5694(2) 0.20113(15) 0.0473(6) Uani 1 1 d . . . . .
C14 C -0.0180(2) 0.6066(2) 0.26436(16) 0.0526(7) Uani 1 1 d . . . . .
H14 H -0.053183 0.557814 0.291568 0.063 Uiso 1 1 calc R U . . .
C15 C -0.0375(2) 0.7082(2) 0.29170(15) 0.0465(6) Uani 1 1 d . . . . .
C16 C 0.0200(3) 0.4772(2) 0.1637(2) 0.0690(9) Uani 1 1 d . . . . .
H16A H -0.006005 0.501688 0.112211 0.103 Uiso 1 1 calc R U . . .
H16B H -0.035351 0.451501 0.194491 0.103 Uiso 1 1 calc R U . . .
H16C H 0.083832 0.420335 0.160941 0.103 Uiso 1 1 calc R U . . .
C17 C -0.1408(3) 0.7381(3) 0.3412(2) 0.0763(10) Uani 1 1 d . . . . .
H17A H -0.126150 0.772956 0.384921 0.114 Uiso 1 1 calc R U . . .
H17B H -0.165104 0.674509 0.359504 0.114 Uiso 1 1 calc R U . . .
H17C H -0.196370 0.785738 0.310431 0.114 Uiso 1 1 calc R U . . .
C18 C -0.0133(2) 0.8896(2) 0.28721(16) 0.0502(6) Uani 1 1 d . . . . .
H18A H 0.044849 0.917011 0.306682 0.060 Uiso 1 1 calc R U . . .
H18B H -0.071989 0.897325 0.325820 0.060 Uiso 1 1 calc R U . . .
C19 C -0.0538(2) 0.9536(2) 0.21150(16) 0.0520(7) Uani 1 1 d . . . . .
H19A H 0.007216 0.951863 0.175180 0.062 Uiso 1 1 calc R U . . .
H19B H -0.104944 0.919880 0.189025 0.062 Uiso 1 1 calc R U . . .
C20 C -0.2985(3) 1.0415(4) 0.2131(3) 0.1148(16) Uani 1 1 d . . . . .
H20A H -0.370256 1.086899 0.211795 0.172 Uiso 1 1 calc R U . . .
H20B H -0.294248 0.987080 0.255823 0.172 Uiso 1 1 calc R U . . .
H20C H -0.282961 1.008374 0.165195 0.172 Uiso 1 1 calc R U . . .
C21 C -0.2170(3) 1.1072(3) 0.2234(2) 0.0741(9) Uani 1 1 d . . . . .
C22 C -0.2320(4) 1.2116(3) 0.2337(2) 0.0901(13) Uani 1 1 d . . . . .
H22 H -0.298833 1.259856 0.237252 0.108 Uiso 1 1 calc R U . . .
C23 C -0.1305(4) 1.2351(3) 0.23825(19) 0.0849(12) Uani 1 1 d . . . . .
H23 H -0.117957 1.301933 0.245328 0.102 Uiso 1 1 calc R U . . .
C24 C -0.0531(3) 1.1447(2) 0.23062(17) 0.0656(8) Uani 1 1 d . . . . .
C25 C 0.0664(3) 1.1262(3) 0.2303(2) 0.0919(12) Uani 1 1 d . . . . .
H25A H 0.087021 1.193759 0.226283 0.138 Uiso 1 1 calc R U . . .
H25B H 0.096445 1.087410 0.186766 0.138 Uiso 1 1 calc R U . . .
H25C H 0.093455 1.085357 0.277779 0.138 Uiso 1 1 calc R U . . .
C26 C 0.38589(19) 0.48651(18) 0.35459(13) 0.0381(5) Uani 1 1 d . . . . .
C27 C 0.4995(2) 0.4686(2) 0.35831(15) 0.0435(6) Uani 1 1 d . . . . .
C28 C 0.5592(2) 0.3644(2) 0.37736(18) 0.0602(8) Uani 1 1 d . . . . .
H28 H 0.634562 0.351473 0.379941 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5088(3) 0.2809(2) 0.3923(2) 0.0689(9) Uani 1 1 d . . . . .
H29 H 0.549760 0.212133 0.405611 0.083 Uiso 1 1 calc R U . . .
C30 C 0.3979(3) 0.2988(2) 0.38771(19) 0.0617(8) Uani 1 1 d . . . . .
H30 H 0.364552 0.241433 0.397685 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3339(2) 0.40087(19) 0.36845(15) 0.0443(6) Uani 1 1 d . . . . .
C32 C 0.2119(2) 0.4189(2) 0.36527(16) 0.0507(6) Uani 1 1 d . . . . .
H32 H 0.187117 0.480870 0.327538 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1580(3) 0.4477(3) 0.4426(2) 0.0872(12) Uani 1 1 d . . . . .
H33A H 0.177088 0.387414 0.480669 0.131 Uiso 1 1 calc R U . . .
H33B H 0.080538 0.466886 0.437062 0.131 Uiso 1 1 calc R U . . .
H33C H 0.182308 0.507243 0.459130 0.131 Uiso 1 1 calc R U . . .
C34 C 0.1728(3) 0.3265(3) 0.3375(2) 0.0705(9) Uani 1 1 d . . . . .
H34A H 0.207149 0.309218 0.288285 0.106 Uiso 1 1 calc R U . . .
H34B H 0.095395 0.346477 0.331828 0.106 Uiso 1 1 calc R U . . .
H34C H 0.191251 0.265291 0.374921 0.106 Uiso 1 1 calc R U . . .
C35 C 0.5608(2) 0.5577(2) 0.34175(16) 0.0515(6) Uani 1 1 d . . . . .
H35 H 0.508689 0.622569 0.321830 0.062 Uiso 1 1 calc R U . . .
C36 C 0.6521(3) 0.5321(3) 0.2802(2) 0.0793(10) Uani 1 1 d . . . . .
H36A H 0.707987 0.473151 0.300540 0.119 Uiso 1 1 calc R U . . .
H36B H 0.682121 0.593738 0.267282 0.119 Uiso 1 1 calc R U . . .
H36C H 0.623153 0.513343 0.234345 0.119 Uiso 1 1 calc R U . . .
C37 C 0.6071(3) 0.5813(3) 0.4166(2) 0.0709(9) Uani 1 1 d . . . . .
H37A H 0.548784 0.603292 0.453213 0.106 Uiso 1 1 calc R U . . .
H37B H 0.645299 0.637548 0.405205 0.106 Uiso 1 1 calc R U . . .
H37C H 0.656258 0.517944 0.438431 0.106 Uiso 1 1 calc R U . . .
C38 C 0.31630(18) 0.66502(18) 0.38466(14) 0.0352(5) Uani 1 1 d . . . . .
H38 H 0.352923 0.646931 0.431392 0.042 Uiso 1 1 calc R U . . .
C39 C 0.25804(19) 0.83762(18) 0.42438(15) 0.0409(5) Uani 1 1 d . . . . .
C40 C 0.1876(2) 0.8389(2) 0.48914(16) 0.0460(6) Uani 1 1 d . . . . .
C41 C 0.1945(2) 0.9054(3) 0.54725(18) 0.0622(8) Uani 1 1 d . . . . .
H41 H 0.151295 0.903693 0.592142 0.075 Uiso 1 1 calc R U . . .
C42 C 0.2649(3) 0.9735(3) 0.5385(2) 0.0683(9) Uani 1 1 d . . . . .
H42 H 0.268477 1.017655 0.577366 0.082 Uiso 1 1 calc R U . . .
C43 C 0.3288(2) 0.9765(2) 0.4736(2) 0.0638(8) Uani 1 1 d . . . . .
H43 H 0.374368 1.024182 0.467996 0.077 Uiso 1 1 calc R U . . .
C44 C 0.3278(2) 0.9089(2) 0.41433(17) 0.0494(6) Uani 1 1 d . . . . .
C45 C 0.1032(2) 0.7709(2) 0.49792(16) 0.0511(6) Uani 1 1 d . . . . .
H45 H 0.100184 0.740886 0.448241 0.061 Uiso 1 1 calc R U . . .
C46 C -0.0097(2) 0.8376(3) 0.5160(2) 0.0741(9) Uani 1 1 d . . . . .
H46A H -0.062268 0.794585 0.514419 0.111 Uiso 1 1 calc R U . . .
H46B H -0.027135 0.898193 0.477988 0.111 Uiso 1 1 calc R U . . .
H46C H -0.010843 0.861899 0.566874 0.111 Uiso 1 1 calc R U . . .
C47 C 0.1339(3) 0.6782(3) 0.56023(19) 0.0693(9) Uani 1 1 d . . . . .
H47A H 0.204437 0.635577 0.547974 0.104 Uiso 1 1 calc R U . . .
H47B H 0.081257 0.634835 0.562311 0.104 Uiso 1 1 calc R U . . .
H47C H 0.135616 0.705588 0.609813 0.104 Uiso 1 1 calc R U . . .
C48 C 0.4038(2) 0.9119(2) 0.34480(19) 0.0603(8) Uani 1 1 d . . . . .
H48 H 0.391390 0.859758 0.310552 0.072 Uiso 1 1 calc R U . . .
C49 C 0.3819(4) 1.0215(3) 0.2978(3) 0.1003(13) Uani 1 1 d . . . . .
H49A H 0.398686 1.073587 0.328564 0.150 Uiso 1 1 calc R U . . .
H49B H 0.306716 1.042256 0.284042 0.150 Uiso 1 1 calc R U . . .
H49C H 0.426653 1.017426 0.251312 0.150 Uiso 1 1 calc R U . . .
C50 C 0.5226(3) 0.8789(4) 0.3681(3) 0.1065(14) Uani 1 1 d . . . . .
H50A H 0.567840 0.863714 0.322621 0.160 Uiso 1 1 calc R U . . .
H50B H 0.533054 0.816093 0.404282 0.160 Uiso 1 1 calc R U . . .
H50C H 0.541620 0.936110 0.392023 0.160 Uiso 1 1 calc R U . . .
C51 C 0.2586(3) 0.8394(3) 0.15942(18) 0.0620(8) Uani 1 1 d . . . . .
H51A H 0.195872 0.862007 0.126291 0.074 Uiso 1 1 calc R U . . .
H51B H 0.254621 0.898239 0.191256 0.074 Uiso 1 1 calc R U . . .
C52 C 0.3561(5) 0.9992(4) 0.0519(4) 0.163(3) Uani 1 1 d . . . . .
H52A H 0.301431 1.017507 0.012849 0.244 Uiso 1 1 calc R U . . .
H52B H 0.424116 1.009686 0.029519 0.244 Uiso 1 1 calc R U . . .
H52C H 0.334860 1.044032 0.093780 0.244 Uiso 1 1 calc R U . . .
C53 C 0.5067(3) 0.8086(4) 0.1380(3) 0.1212(17) Uani 1 1 d . . . . .
H53A H 0.509018 0.850180 0.180816 0.182 Uiso 1 1 calc R U . . .
H53B H 0.563373 0.817461 0.100780 0.182 Uiso 1 1 calc R U . . .
H53C H 0.517026 0.734372 0.156712 0.182 Uiso 1 1 calc R U . . .
C54 C 0.3739(4) 0.7756(5) 0.0062(3) 0.135(2) Uani 1 1 d . . . . .
H54A H 0.386851 0.700884 0.024075 0.203 Uiso 1 1 calc R U . . .
H54B H 0.430935 0.787547 -0.029743 0.203 Uiso 1 1 calc R U . . .
H54C H 0.305309 0.797124 -0.019324 0.203 Uiso 1 1 calc R U . . .
Er1 Er 0.20587(2) 0.71283(2) 0.24719(2) 0.03745(4) Uani 1 1 d . . . . .
N1 N 0.12905(17) 0.61206(16) 0.17211(12) 0.0424(5) Uani 1 1 d . . . . .
N2 N 0.02666(16) 0.77622(16) 0.27499(12) 0.0416(5) Uani 1 1 d . . . . .
N3 N -0.1064(2) 1.06461(18) 0.22128(14) 0.0565(6) Uani 1 1 d . . . . .
N4 N 0.32055(15) 0.59185(14) 0.33487(11) 0.0370(4) Uani 1 1 d . . . . .
N5 N 0.25984(16) 0.76339(15) 0.36738(12) 0.0380(4) Uani 1 1 d . . . . .
Si1 Si 0.37141(8) 0.85500(9) 0.09033(6) 0.0756(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 C6 1.396(4) . ?
C1 C2 1.411(4) . ?
C1 N1 1.443(3) . ?
C2 C3 1.383(4) . ?
C2 C10 1.522(5) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.513(4) . ?
C7 C8 1.516(5) . ?
C7 C9 1.535(5) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.510(5) . ?
C10 C11 1.528(5) . ?
C10 H10 0.9800 . ?
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 N1 1.328(3) . ?
C13 C14 1.399(4) . ?
C13 C16 1.521(4) . ?
C14 C15 1.401(4) . ?
C14 H14 0.9300 . ?
C15 N2 1.328(3) . ?
C15 C17 1.524(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.465(3) . ?
C18 C19 1.517(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.455(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.501(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.343(5) . ?
C21 N3 1.380(4) . ?
C22 C23 1.392(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.352(5) . ?
C23 H23 0.9300 . ?
C24 N3 1.380(4) . ?
C24 C25 1.473(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.405(3) . ?
C26 C31 1.405(3) . ?
C26 N4 1.435(3) . ?
C27 C28 1.396(4) . ?
C27 C35 1.524(4) . ?
C28 C29 1.370(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.508(4) . ?
C32 C33 1.511(4) . ?
C32 C34 1.513(4) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C37 1.526(4) . ?
C35 C36 1.535(4) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N5 1.316(3) . ?
C38 N4 1.327(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.398(4) . ?
C39 C44 1.406(3) . ?
C39 N5 1.434(3) . ?
C40 C41 1.399(4) . ?
C40 C45 1.523(4) . ?
C41 C42 1.380(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.356(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.408(4) . ?
C43 H43 0.9300 . ?
C44 C48 1.508(4) . ?
C45 C47 1.518(4) . ?
C45 C46 1.523(4) . ?
C45 H45 0.9800 . ?
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 C50 1.522(5) . ?
C48 C49 1.531(5) . ?
C48 H48 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 Si1 1.853(3) . ?
C51 Er1 2.308(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 Si1 1.879(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 Si1 1.874(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 Si1 1.852(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
Er1 N2 2.271(2) . ?
Er1 N1 2.307(2) . ?
Er1 N4 2.3472(19) . ?
Er1 N5 2.4052(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.0(3) . . ?
C6 C1 N1 120.9(2) . . ?
C2 C1 N1 118.0(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C10 119.1(3) . . ?
C1 C2 C10 122.5(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.2(3) . . ?
C1 C6 C7 122.9(2) . . ?
C5 C6 C7 118.9(3) . . ?
C6 C7 C8 110.9(3) . . ?
C6 C7 C9 112.3(3) . . ?
C8 C7 C9 111.1(3) . . ?
C6 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C2 112.7(3) . . ?
C12 C10 C11 109.6(3) . . ?
C2 C10 C11 111.8(3) . . ?
C12 C10 H10 107.5 . . ?
C2 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 123.6(2) . . ?
N1 C13 C16 120.1(2) . . ?
C14 C13 C16 116.2(2) . . ?
C13 C14 C15 127.9(2) . . ?
C13 C14 H14 116.1 . . ?
C15 C14 H14 116.1 . . ?
N2 C15 C14 123.6(2) . . ?
N2 C15 C17 121.3(2) . . ?
C14 C15 C17 115.1(2) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 110.4(2) . . ?
N2 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
N2 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N3 C19 C18 113.2(2) . . ?
N3 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 107.5(4) . . ?
C22 C21 C20 130.2(4) . . ?
N3 C21 C20 122.3(3) . . ?
C21 C22 C23 108.3(3) . . ?
C21 C22 H22 125.9 . . ?
C23 C22 H22 125.9 . . ?
C24 C23 C22 108.6(3) . . ?
C24 C23 H23 125.7 . . ?
C22 C23 H23 125.7 . . ?
C23 C24 N3 106.9(3) . . ?
C23 C24 C25 130.4(3) . . ?
N3 C24 C25 122.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 120.5(2) . . ?
C27 C26 N4 121.0(2) . . ?
C31 C26 N4 118.5(2) . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 C35 118.5(2) . . ?
C26 C27 C35 122.9(2) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 118.2(2) . . ?
C30 C31 C32 120.6(2) . . ?
C26 C31 C32 121.2(2) . . ?
C31 C32 C33 111.5(2) . . ?
C31 C32 C34 114.2(2) . . ?
C33 C32 C34 110.2(3) . . ?
C31 C32 H32 106.9 . . ?
C33 C32 H32 106.9 . . ?
C34 C32 H32 106.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 C37 110.5(2) . . ?
C27 C35 C36 112.7(2) . . ?
C37 C35 C36 109.9(3) . . ?
C27 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 N4 119.5(2) . . ?
N5 C38 H38 120.3 . . ?
N4 C38 H38 120.3 . . ?
C40 C39 C44 120.5(2) . . ?
C40 C39 N5 120.2(2) . . ?
C44 C39 N5 119.3(2) . . ?
C39 C40 C41 118.9(3) . . ?
C39 C40 C45 122.0(2) . . ?
C41 C40 C45 119.2(2) . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 121.5(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 117.9(3) . . ?
C39 C44 C48 122.5(2) . . ?
C43 C44 C48 119.5(2) . . ?
C47 C45 C40 111.6(2) . . ?
C47 C45 C46 109.8(3) . . ?
C40 C45 C46 111.6(2) . . ?
C47 C45 H45 107.9 . . ?
C40 C45 H45 107.9 . . ?
C46 C45 H45 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C50 111.8(3) . . ?
C44 C48 C49 112.5(3) . . ?
C50 C48 C49 110.0(3) . . ?
C44 C48 H48 107.4 . . ?
C50 C48 H48 107.4 . . ?
C49 C48 H48 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 Er1 140.55(17) . . ?
Si1 C51 H51A 101.9 . . ?
Er1 C51 H51A 101.9 . . ?
Si1 C51 H51B 101.9 . . ?
Er1 C51 H51B 101.9 . . ?
H51A C51 H51B 104.7 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si1 C54 H54A 109.5 . . ?
Si1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 Er1 N1 79.54(7) . . ?
N2 Er1 C51 106.76(9) . . ?
N1 Er1 C51 104.69(10) . . ?
N2 Er1 N4 121.88(7) . . ?
N1 Er1 N4 106.84(7) . . ?
C51 Er1 N4 125.45(9) . . ?
N2 Er1 N5 92.30(7) . . ?
N1 Er1 N5 154.68(7) . . ?
C51 Er1 N5 100.61(9) . . ?
N4 Er1 N5 57.42(6) . . ?
C13 N1 C1 118.1(2) . . ?
C13 N1 Er1 119.94(16) . . ?
C1 N1 Er1 121.95(16) . . ?
C15 N2 C18 119.9(2) . . ?
C15 N2 Er1 119.81(16) . . ?
C18 N2 Er1 119.48(16) . . ?
C21 N3 C24 108.8(3) . . ?
C21 N3 C19 126.0(3) . . ?
C24 N3 C19 125.2(3) . . ?
C38 N4 C26 117.8(2) . . ?
C38 N4 Er1 92.68(14) . . ?
C26 N4 Er1 149.49(15) . . ?
C38 N5 C39 116.3(2) . . ?
C38 N5 Er1 90.40(14) . . ?
C39 N5 Er1 153.25(16) . . ?
C54 Si1 C51 111.16(19) . . ?
C54 Si1 C53 107.4(2) . . ?
C51 Si1 C53 111.42(18) . . ?
C54 Si1 C52 107.9(3) . . ?
C51 Si1 C52 110.6(2) . . ?
C53 Si1 C52 108.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(4) . . . . ?
N1 C1 C2 C3 178.9(3) . . . . ?
C6 C1 C2 C10 -179.8(3) . . . . ?
N1 C1 C2 C10 -1.9(4) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C10 C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
N1 C1 C6 C5 -178.7(3) . . . . ?
C2 C1 C6 C7 178.5(3) . . . . ?
N1 C1 C6 C7 0.7(4) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
C1 C6 C7 C8 -111.2(3) . . . . ?
C5 C6 C7 C8 68.1(4) . . . . ?
C1 C6 C7 C9 123.9(3) . . . . ?
C5 C6 C7 C9 -56.8(4) . . . . ?
C3 C2 C10 C12 -53.3(4) . . . . ?
C1 C2 C10 C12 127.5(3) . . . . ?
C3 C2 C10 C11 70.7(4) . . . . ?
C1 C2 C10 C11 -108.5(4) . . . . ?
N1 C13 C14 C15 22.6(5) . . . . ?
C16 C13 C14 C15 -155.4(3) . . . . ?
C13 C14 C15 N2 -19.4(5) . . . . ?
C13 C14 C15 C17 159.0(3) . . . . ?
N2 C18 C19 N3 173.2(2) . . . . ?
N3 C21 C22 C23 -0.1(4) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 N3 0.0(4) . . . . ?
C22 C23 C24 C25 179.3(4) . . . . ?
C31 C26 C27 C28 -1.1(4) . . . . ?
N4 C26 C27 C28 -179.7(2) . . . . ?
C31 C26 C27 C35 178.3(2) . . . . ?
N4 C26 C27 C35 -0.2(4) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C35 C27 C28 C29 -179.5(3) . . . . ?
C27 C28 C29 C30 0.8(5) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C26 -0.8(4) . . . . ?
C29 C30 C31 C32 -178.8(3) . . . . ?
C27 C26 C31 C30 1.5(4) . . . . ?
N4 C26 C31 C30 -179.9(2) . . . . ?
C27 C26 C31 C32 179.5(2) . . . . ?
N4 C26 C31 C32 -1.9(3) . . . . ?
C30 C31 C32 C33 91.7(3) . . . . ?
C26 C31 C32 C33 -86.2(3) . . . . ?
C30 C31 C32 C34 -34.0(4) . . . . ?
C26 C31 C32 C34 148.1(3) . . . . ?
C28 C27 C35 C37 -70.8(3) . . . . ?
C26 C27 C35 C37 109.7(3) . . . . ?
C28 C27 C35 C36 52.6(4) . . . . ?
C26 C27 C35 C36 -126.9(3) . . . . ?
C44 C39 C40 C41 -5.7(4) . . . . ?
N5 C39 C40 C41 174.3(2) . . . . ?
C44 C39 C40 C45 173.8(2) . . . . ?
N5 C39 C40 C45 -6.2(4) . . . . ?
C39 C40 C41 C42 4.0(4) . . . . ?
C45 C40 C41 C42 -175.5(3) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C41 C42 C43 C44 -1.7(5) . . . . ?
C40 C39 C44 C43 3.7(4) . . . . ?
N5 C39 C44 C43 -176.3(2) . . . . ?
C40 C39 C44 C48 -178.9(3) . . . . ?
N5 C39 C44 C48 1.0(4) . . . . ?
C42 C43 C44 C39 0.0(4) . . . . ?
C42 C43 C44 C48 -177.4(3) . . . . ?
C39 C40 C45 C47 108.0(3) . . . . ?
C41 C40 C45 C47 -72.5(3) . . . . ?
C39 C40 C45 C46 -128.7(3) . . . . ?
C41 C40 C45 C46 50.8(4) . . . . ?
C39 C44 C48 C50 -115.1(3) . . . . ?
C43 C44 C48 C50 62.2(4) . . . . ?
C39 C44 C48 C49 120.5(3) . . . . ?
C43 C44 C48 C49 -62.2(4) . . . . ?
C14 C13 N1 C1 -160.8(3) . . . . ?
C16 C13 N1 C1 17.1(4) . . . . ?
C14 C13 N1 Er1 20.8(4) . . . . ?
C16 C13 N1 Er1 -161.3(2) . . . . ?
C6 C1 N1 C13 -98.4(3) . . . . ?
C2 C1 N1 C13 83.7(3) . . . . ?
C6 C1 N1 Er1 79.9(3) . . . . ?
C2 C1 N1 Er1 -98.0(3) . . . . ?
C14 C15 N2 C18 163.3(3) . . . . ?
C17 C15 N2 C18 -15.1(4) . . . . ?
C14 C15 N2 Er1 -27.0(3) . . . . ?
C17 C15 N2 Er1 154.7(2) . . . . ?
C19 C18 N2 C15 -97.4(3) . . . . ?
C19 C18 N2 Er1 92.9(2) . . . . ?
C22 C21 N3 C24 0.1(4) . . . . ?
C20 C21 N3 C24 178.6(3) . . . . ?
C22 C21 N3 C19 179.6(3) . . . . ?
C20 C21 N3 C19 -1.9(5) . . . . ?
C23 C24 N3 C21 -0.1(3) . . . . ?
C25 C24 N3 C21 -179.4(3) . . . . ?
C23 C24 N3 C19 -179.6(3) . . . . ?
C25 C24 N3 C19 1.1(5) . . . . ?
C18 C19 N3 C21 -101.7(3) . . . . ?
C18 C19 N3 C24 77.7(3) . . . . ?
N5 C38 N4 C26 177.9(2) . . . . ?
N5 C38 N4 Er1 -1.4(2) . . . . ?
C27 C26 N4 C38 -66.6(3) . . . . ?
C31 C26 N4 C38 114.8(2) . . . . ?
C27 C26 N4 Er1 112.1(3) . . . . ?
C31 C26 N4 Er1 -66.5(4) . . . . ?
N4 C38 N5 C39 179.3(2) . . . . ?
N4 C38 N5 Er1 1.4(2) . . . . ?
C40 C39 N5 C38 -80.6(3) . . . . ?
C44 C39 N5 C38 99.4(3) . . . . ?
C40 C39 N5 Er1 94.8(4) . . . . ?
C44 C39 N5 Er1 -85.1(4) . . . . ?
Er1 C51 Si1 C54 69.0(3) . . . . ?
Er1 C51 Si1 C53 -50.7(3) . . . . ?
Er1 C51 Si1 C52 -171.1(3) . . . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_8c
_database_code_depnum_ccdc_archive 'CCDC 1568362'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C83 H129 Er2 N9 S3 Si2'
_chemical_formula_sum            'C83 H129 Er2 N9 S3 Si2'
_chemical_formula_weight         1739.82
_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'
S S 0.1246 0.1234 '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'

_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                   25.4738(17)
_cell_length_b                   13.4820(9)
_cell_length_c                   27.6081(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.7220(10)
_cell_angle_gamma                90
_cell_volume                     9461.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  0.7031
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4835
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            21466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         1.602
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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                16581
_reflns_number_total             21466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.815
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         21466
_refine_ls_number_restraints     2002
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+9.4163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Si1, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Si1 \\sim C27: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Si1 \\sim C28: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Si1 \\sim C29: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Si1) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C36(H36), C43(H43), C61(H61), C68(H68)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C30(H30A,H30B), C51(H51A,
 H51B), C52(H52A,H52B), C76(H76A,H76B), C77(H77A,H77B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C22(H22), C23(H23), C38(H38), C39(H39),
 C40(H40), C48(H48), C55(H55), C56(H56), C63(H63), C64(H64), C65(H65), C80(H80),
  C81(H81)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C75(H75A,H75B,H75C), C78(H78A,H78B,H78C), C83(H83A,H83B,
 H83C)
;
_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 -0.0011(2) 0.2178(5) 0.9373(3) 0.0893(18) Uani 1 1 d . U . . .
H1A H -0.029099 0.214080 0.958859 0.134 Uiso 1 1 calc GR . . . .
H1B H 0.025976 0.171302 0.947446 0.134 Uiso 1 1 calc GR . . . .
H1C H -0.014455 0.202178 0.904884 0.134 Uiso 1 1 calc GR . . . .
C2 C -0.0231(3) 0.3949(6) 0.9324(3) 0.098(2) Uani 1 1 d . U . . .
H2A H -0.042711 0.383289 0.902067 0.147 Uiso 1 1 calc GR . . . .
H2B H -0.008963 0.460926 0.932748 0.147 Uiso 1 1 calc GR . . . .
H2C H -0.045796 0.387399 0.958559 0.147 Uiso 1 1 calc GR . . . .
C3 C 0.0214(2) 0.3210(4) 0.9384(2) 0.0666(12) Uani 1 1 d . U . . .
H3 H 0.042278 0.327688 0.909979 0.080 Uiso 1 1 calc R . . . .
C4 C 0.0576(2) 0.3436(4) 0.9828(2) 0.0575(10) Uani 1 1 d . U . . .
C5 C 0.0408(2) 0.3223(4) 1.0286(2) 0.0671(12) Uani 1 1 d . U . . .
H5 H 0.008189 0.292435 1.031120 0.081 Uiso 1 1 calc R . . . .
C6 C 0.0708(2) 0.3440(4) 1.0697(2) 0.0695(13) Uani 1 1 d . U . . .
H6 H 0.058645 0.328762 1.099805 0.083 Uiso 1 1 calc R . . . .
C7 C 0.1190(2) 0.3882(5) 1.0670(2) 0.0689(12) Uani 1 1 d . U . . .
H7 H 0.138818 0.403173 1.095547 0.083 Uiso 1 1 calc R . . . .
C8 C 0.1391(2) 0.4114(4) 1.02254(18) 0.0567(10) Uani 1 1 d . U . . .
C9 C 0.10774(19) 0.3882(4) 0.98029(17) 0.0500(9) Uani 1 1 d . U . . .
C10 C 0.1919(2) 0.4620(5) 1.0207(2) 0.0687(13) Uani 1 1 d . U . . .
H10 H 0.203841 0.452439 0.988020 0.082 Uiso 1 1 calc R . . . .
C11 C 0.1879(3) 0.5719(7) 1.0292(4) 0.130(3) Uani 1 1 d . U . . .
H11A H 0.180753 0.583843 1.062437 0.195 Uiso 1 1 calc GR . . . .
H11B H 0.159971 0.598825 1.008233 0.195 Uiso 1 1 calc GR . . . .
H11C H 0.220518 0.603085 1.022447 0.195 Uiso 1 1 calc GR . . . .
C12 C 0.2332(3) 0.4208(6) 1.0558(3) 0.0934(19) Uani 1 1 d . U . . .
H12A H 0.224874 0.436745 1.088287 0.140 Uiso 1 1 calc GR . . . .
H12B H 0.266707 0.448943 1.049498 0.140 Uiso 1 1 calc GR . . . .
H12C H 0.234683 0.350011 1.052148 0.140 Uiso 1 1 calc GR . . . .
C13 C 0.0857(2) 0.5689(4) 0.9290(2) 0.0735(15) Uani 1 1 d . U . . .
H13A H 0.089382 0.563360 0.963773 0.110 Uiso 1 1 calc GR . . . .
H13B H 0.049051 0.570258 0.918532 0.110 Uiso 1 1 calc GR . . . .
H13C H 0.102234 0.628894 0.919154 0.110 Uiso 1 1 calc GR . . . .
C14 C 0.11171(18) 0.4806(3) 0.90646(17) 0.0479(9) Uani 1 1 d . U . . .
C15 C 0.1159(2) 0.4820(4) 0.85610(18) 0.0569(11) Uani 1 1 d . U . . .
H15 H 0.121790 0.544008 0.842708 0.068 Uiso 1 1 calc R . . . .
C16 C 0.11256(19) 0.4030(4) 0.82319(18) 0.0556(11) Uani 1 1 d . U . . .
C17 C 0.0991(3) 0.4304(5) 0.77028(19) 0.0796(17) Uani 1 1 d . U . . .
H17A H 0.125074 0.402988 0.750432 0.119 Uiso 1 1 calc GR . . . .
H17B H 0.098644 0.501277 0.766969 0.119 Uiso 1 1 calc GR . . . .
H17C H 0.065116 0.404189 0.760117 0.119 Uiso 1 1 calc GR . . . .
C18 C 0.1096(2) 0.2283(4) 0.8038(2) 0.0658(12) Uani 1 1 d . U . . .
H18A H 0.133507 0.173890 0.811884 0.079 Uiso 1 1 calc R . . . .
H18B H 0.115535 0.249614 0.771029 0.079 Uiso 1 1 calc R . . . .
C19 C 0.0534(2) 0.1915(5) 0.8052(2) 0.0741(13) Uani 1 1 d . U . . .
H19A H 0.047966 0.165215 0.837227 0.089 Uiso 1 1 calc R . . . .
H19B H 0.029274 0.246373 0.799121 0.089 Uiso 1 1 calc R . . . .
C20 C 0.0824(4) -0.0237(6) 0.8191(3) 0.122(2) Uani 1 1 d . U . . .
H20A H 0.119305 -0.009145 0.822354 0.183 Uiso 1 1 calc GR . . . .
H20B H 0.077316 -0.094294 0.819061 0.183 Uiso 1 1 calc GR . . . .
H20C H 0.065362 0.005008 0.845762 0.183 Uiso 1 1 calc GR . . . .
C21 C 0.0593(3) 0.0184(6) 0.7728(3) 0.0912(16) Uani 1 1 d . U . . .
C22 C 0.0497(3) -0.0244(6) 0.7285(3) 0.1031(18) Uani 1 1 d . U . . .
H22 H 0.057800 -0.089328 0.720419 0.124 Uiso 1 1 calc R . . . .
C23 C 0.0262(3) 0.0440(6) 0.6980(3) 0.1004(18) Uani 1 1 d . U . . .
H23 H 0.015090 0.032837 0.665721 0.120 Uiso 1 1 calc R . . . .
C24 C 0.0216(3) 0.1300(6) 0.7217(3) 0.0893(16) Uani 1 1 d . U . . .
C25 C 0.0001(3) 0.2249(7) 0.7052(3) 0.123(3) Uani 1 1 d . U . . .
H25A H -0.025165 0.247294 0.727144 0.184 Uiso 1 1 calc GR . . . .
H25B H -0.016730 0.217547 0.673308 0.184 Uiso 1 1 calc GR . . . .
H25C H 0.027992 0.272670 0.704343 0.184 Uiso 1 1 calc GR . . . .
C26 C 0.2488(2) 0.5749(4) 0.8266(2) 0.0638(13) Uani 1 1 d . U . . .
H26A H 0.220127 0.543673 0.807404 0.077 Uiso 1 1 calc R . . . .
H26B H 0.279040 0.575932 0.807079 0.077 Uiso 1 1 calc R . . . .
C27 C 0.2153(4) 0.7298(5) 0.8975(3) 0.1145(11) Uani 1 1 d . U . . .
H27A H 0.247159 0.744777 0.916531 0.172 Uiso 1 1 calc GR . . . .
H27B H 0.198953 0.672509 0.910681 0.172 Uiso 1 1 calc GR . . . .
H27C H 0.191724 0.785285 0.898120 0.172 Uiso 1 1 calc GR . . . .
C28 C 0.1603(3) 0.7309(5) 0.8116(3) 0.1146(11) Uani 1 1 d . U . . .
H28A H 0.135972 0.726904 0.836647 0.172 Uiso 1 1 calc GR . . . .
H28B H 0.151264 0.682356 0.787038 0.172 Uiso 1 1 calc GR . . . .
H28C H 0.158791 0.795951 0.797444 0.172 Uiso 1 1 calc GR . . . .
C29 C 0.2704(3) 0.7919(5) 0.8075(3) 0.1057(11) Uani 1 1 d . U . . .
H29A H 0.261711 0.858634 0.816104 0.159 Uiso 1 1 calc GR . . . .
H29B H 0.264284 0.783236 0.773096 0.159 Uiso 1 1 calc GR . . . .
H29C H 0.306708 0.779223 0.816803 0.159 Uiso 1 1 calc GR . . . .
C30 C 0.2477(2) 0.1626(3) 0.79073(18) 0.0549(11) Uani 1 1 d . U . . .
H30A H 0.218736 0.135191 0.807586 0.066 Uiso 1 1 calc R . . . .
H30B H 0.279260 0.126972 0.801855 0.066 Uiso 1 1 calc R . . . .
C31 C 0.1826(3) 0.2189(6) 0.6954(2) 0.0903(19) Uani 1 1 d . U . . .
H31A H 0.148762 0.191437 0.700986 0.135 Uiso 1 1 calc GR . . . .
H31B H 0.186646 0.222621 0.661115 0.135 Uiso 1 1 calc GR . . . .
H31C H 0.185343 0.284243 0.709176 0.135 Uiso 1 1 calc GR . . . .
C32 C 0.2144(4) 0.0084(6) 0.7167(3) 0.128(3) Uani 1 1 d . U . . .
H32A H 0.187374 -0.006131 0.738308 0.192 Uiso 1 1 calc GR . . . .
H32B H 0.244108 -0.034061 0.724114 0.192 Uiso 1 1 calc GR . . . .
H32C H 0.201133 -0.002689 0.683806 0.192 Uiso 1 1 calc GR . . . .
C33 C 0.2958(3) 0.1624(6) 0.6929(3) 0.100(2) Uani 1 1 d . U . . .
H33A H 0.288674 0.155189 0.658459 0.151 Uiso 1 1 calc GR . . . .
H33B H 0.322334 0.115658 0.703962 0.151 Uiso 1 1 calc GR . . . .
H33C H 0.307960 0.228549 0.699933 0.151 Uiso 1 1 calc GR . . . .
C34 C 0.3663(3) 0.4104(6) 0.6701(2) 0.109(2) Uani 1 1 d . U . . .
H34A H 0.360157 0.456158 0.643670 0.164 Uiso 1 1 calc GR . . . .
H34B H 0.354539 0.345512 0.660008 0.164 Uiso 1 1 calc GR . . . .
H34C H 0.403286 0.408229 0.679412 0.164 Uiso 1 1 calc GR . . . .
C35 C 0.2775(3) 0.4538(6) 0.6984(2) 0.103(2) Uani 1 1 d . U . . .
H35A H 0.258467 0.467019 0.726626 0.155 Uiso 1 1 calc GR . . . .
H35B H 0.265056 0.393032 0.683637 0.155 Uiso 1 1 calc GR . . . .
H35C H 0.272160 0.507255 0.675684 0.155 Uiso 1 1 calc GR . . . .
C36 C 0.3361(3) 0.4443(5) 0.7133(2) 0.0795(14) Uani 1 1 d . U . . .
H36 H 0.339970 0.392603 0.738236 0.095 Uiso 1 1 calc R . . . .
C37 C 0.3587(3) 0.5391(5) 0.7353(2) 0.0748(13) Uani 1 1 d . U . . .
C38 C 0.3569(3) 0.6238(5) 0.7067(2) 0.0907(15) Uani 1 1 d . U . . .
H38 H 0.340124 0.621110 0.675830 0.109 Uiso 1 1 calc R . . . .
C39 C 0.3794(3) 0.7122(5) 0.7229(2) 0.0945(15) Uani 1 1 d . U . . .
H39 H 0.378805 0.767246 0.702561 0.113 Uiso 1 1 calc R . . . .
C40 C 0.4024(3) 0.7182(5) 0.7688(2) 0.0871(15) Uani 1 1 d . U . . .
H40 H 0.416936 0.778062 0.779589 0.104 Uiso 1 1 calc R . . . .
C41 C 0.4045(3) 0.6378(4) 0.7994(2) 0.0723(13) Uani 1 1 d . U . . .
C42 C 0.3823(2) 0.5458(4) 0.78206(19) 0.0672(11) Uani 1 1 d . U . . .
C43 C 0.4299(3) 0.6490(4) 0.8501(2) 0.0753(14) Uani 1 1 d . U . . .
H43 H 0.423498 0.586215 0.866567 0.090 Uiso 1 1 calc R . . . .
C44 C 0.4871(4) 0.6606(8) 0.8523(4) 0.138(3) Uani 1 1 d . U . . .
H44A H 0.495755 0.727496 0.843852 0.207 Uiso 1 1 calc GR . . . .
H44B H 0.501759 0.615579 0.829830 0.207 Uiso 1 1 calc GR . . . .
H44C H 0.501417 0.646418 0.884558 0.207 Uiso 1 1 calc GR . . . .
C45 C 0.4049(4) 0.7246(8) 0.8780(3) 0.134(3) Uani 1 1 d . U . . .
H45A H 0.417137 0.719255 0.911532 0.201 Uiso 1 1 calc GR . . . .
H45B H 0.367445 0.715599 0.874975 0.201 Uiso 1 1 calc GR . . . .
H45C H 0.413549 0.788993 0.866000 0.201 Uiso 1 1 calc GR . . . .
C46 C 0.4701(3) 0.4215(5) 0.7761(2) 0.0821(16) Uani 1 1 d . U . . .
H46A H 0.450175 0.410113 0.745910 0.123 Uiso 1 1 calc GR . . . .
H46B H 0.496978 0.371792 0.780605 0.123 Uiso 1 1 calc GR . . . .
H46C H 0.486186 0.485918 0.775537 0.123 Uiso 1 1 calc GR . . . .
C47 C 0.4339(2) 0.4164(4) 0.81759(18) 0.0587(11) Uani 1 1 d . U . . .
C48 C 0.4518(2) 0.3657(4) 0.8585(2) 0.0599(11) Uani 1 1 d . U . . .
H48 H 0.467800 0.304691 0.854076 0.072 Uiso 1 1 calc R . . . .
C49 C 0.4481(2) 0.3984(4) 0.90695(19) 0.0589(11) Uani 1 1 d . U . . .
C50 C 0.4988(2) 0.3913(6) 0.9388(3) 0.0889(18) Uani 1 1 d . U . . .
H50A H 0.516828 0.453867 0.938791 0.133 Uiso 1 1 calc GR . . . .
H50B H 0.520819 0.340746 0.926410 0.133 Uiso 1 1 calc GR . . . .
H50C H 0.490848 0.374882 0.971358 0.133 Uiso 1 1 calc GR . . . .
C51 C 0.4068(2) 0.4870(5) 0.9684(2) 0.0720(13) Uani 1 1 d . U . . .
H51A H 0.424158 0.550410 0.964718 0.086 Uiso 1 1 calc R . . . .
H51B H 0.428491 0.448110 0.991486 0.086 Uiso 1 1 calc R . . . .
C52 C 0.3549(2) 0.5047(5) 0.9887(2) 0.0762(13) Uani 1 1 d . U . . .
H52A H 0.334432 0.549641 0.967578 0.091 Uiso 1 1 calc R . . . .
H52B H 0.335932 0.442444 0.989738 0.091 Uiso 1 1 calc R . . . .
C53 C 0.3476(4) 0.7246(7) 1.0113(3) 0.128(2) Uani 1 1 d . U . . .
H53A H 0.376338 0.727178 0.990519 0.192 Uiso 1 1 calc GR . . . .
H53B H 0.344311 0.787454 1.027180 0.192 Uiso 1 1 calc GR . . . .
H53C H 0.315602 0.710247 0.992233 0.192 Uiso 1 1 calc GR . . . .
C54 C 0.3575(3) 0.6461(6) 1.0481(3) 0.0986(16) Uani 1 1 d . U . . .
C55 C 0.3648(3) 0.6495(7) 1.0978(3) 0.1069(19) Uani 1 1 d . U . . .
H55 H 0.363942 0.707211 1.116172 0.128 Uiso 1 1 calc R . . . .
C56 C 0.3733(3) 0.5581(7) 1.1164(3) 0.1037(18) Uani 1 1 d . U . . .
H56 H 0.379593 0.542853 1.149087 0.124 Uiso 1 1 calc R . . . .
C57 C 0.3710(3) 0.4930(6) 1.0796(2) 0.0877(15) Uani 1 1 d . U . . .
C58 C 0.3758(3) 0.3854(6) 1.0797(3) 0.104(2) Uani 1 1 d . U . . .
H58A H 0.383407 0.362547 1.112286 0.155 Uiso 1 1 calc GR . . . .
H58B H 0.403850 0.366291 1.059969 0.155 Uiso 1 1 calc GR . . . .
H58C H 0.343442 0.356551 1.066746 0.155 Uiso 1 1 calc GR . . . .
C59 C 0.3976(3) 0.0016(5) 0.7849(3) 0.099(2) Uani 1 1 d . U . . .
H59A H 0.430730 -0.030480 0.781069 0.149 Uiso 1 1 calc GR . . . .
H59B H 0.377544 0.002874 0.754199 0.149 Uiso 1 1 calc GR . . . .
H59C H 0.378480 -0.034336 0.808045 0.149 Uiso 1 1 calc GR . . . .
C60 C 0.4319(3) 0.1657(5) 0.7628(3) 0.0911(18) Uani 1 1 d . U . . .
H60A H 0.467033 0.142176 0.759372 0.137 Uiso 1 1 calc GR . . . .
H60B H 0.432944 0.234786 0.771255 0.137 Uiso 1 1 calc GR . . . .
H60C H 0.411330 0.156959 0.732760 0.137 Uiso 1 1 calc GR . . . .
C61 C 0.4072(2) 0.1072(4) 0.8027(2) 0.0687(13) Uani 1 1 d . U . . .
H61 H 0.372953 0.137168 0.808070 0.082 Uiso 1 1 calc R . . . .
C62 C 0.4397(2) 0.1097(4) 0.8496(2) 0.0646(11) Uani 1 1 d . U . . .
C63 C 0.4918(2) 0.0761(5) 0.8511(2) 0.0815(14) Uani 1 1 d . U . . .
H63 H 0.506085 0.055309 0.822627 0.098 Uiso 1 1 calc R . . . .
C64 C 0.5215(3) 0.0736(5) 0.8931(3) 0.0899(15) Uani 1 1 d . U . . .
H64 H 0.556042 0.051337 0.892991 0.108 Uiso 1 1 calc R . . . .
C65 C 0.5025(3) 0.1028(5) 0.9363(3) 0.0870(15) Uani 1 1 d . U . . .
H65 H 0.523727 0.098471 0.964907 0.104 Uiso 1 1 calc R . . . .
C66 C 0.4511(2) 0.1393(4) 0.9371(2) 0.0692(12) Uani 1 1 d . U . . .
C67 C 0.4198(2) 0.1433(4) 0.8933(2) 0.0577(10) Uani 1 1 d . U . . .
C68 C 0.4315(2) 0.1743(5) 0.9854(2) 0.0767(13) Uani 1 1 d . U . . .
H68 H 0.412374 0.236533 0.979179 0.092 Uiso 1 1 calc R . . . .
C69 C 0.3943(3) 0.1030(6) 1.0071(3) 0.0953(19) Uani 1 1 d . U . . .
H69A H 0.361488 0.102537 0.987916 0.143 Uiso 1 1 calc GR . . . .
H69B H 0.388303 0.123222 1.039650 0.143 Uiso 1 1 calc GR . . . .
H69C H 0.409250 0.037615 1.007667 0.143 Uiso 1 1 calc GR . . . .
C70 C 0.4759(3) 0.1959(7) 1.0242(3) 0.108(2) Uani 1 1 d . U . . .
H70A H 0.492117 0.134651 1.034807 0.162 Uiso 1 1 calc GR . . . .
H70B H 0.461708 0.228588 1.051318 0.162 Uiso 1 1 calc GR . . . .
H70C H 0.501701 0.237826 1.010725 0.162 Uiso 1 1 calc GR . . . .
C71 C 0.3374(2) 0.0139(4) 0.9033(2) 0.0690(14) Uani 1 1 d . U . . .
H71A H 0.326262 -0.010857 0.871683 0.104 Uiso 1 1 calc GR . . . .
H71B H 0.317121 -0.017158 0.927207 0.104 Uiso 1 1 calc GR . . . .
H71C H 0.373985 -0.000673 0.910163 0.104 Uiso 1 1 calc GR . . . .
C72 C 0.32906(18) 0.1254(3) 0.90464(17) 0.0466(9) Uani 1 1 d . U . . .
C73 C 0.28100(17) 0.1676(3) 0.91791(15) 0.0382(8) Uani 1 1 d . U . . .
C74 C 0.23122(18) 0.1245(3) 0.91541(16) 0.0449(9) Uani 1 1 d . U . . .
C75 C 0.2218(2) 0.0157(3) 0.9025(2) 0.0605(12) Uani 1 1 d . U . . .
H75A H 0.229995 -0.024611 0.930683 0.091 Uiso 1 1 calc GR . . . .
H75B H 0.243849 -0.003126 0.877184 0.091 Uiso 1 1 calc GR . . . .
H75C H 0.185562 0.006334 0.891659 0.091 Uiso 1 1 calc GR . . . .
C76 C 0.1391(2) 0.1455(4) 0.93372(19) 0.0565(10) Uani 1 1 d . U . . .
H76A H 0.131737 0.086150 0.914605 0.068 Uiso 1 1 calc R . . . .
H76B H 0.112096 0.193902 0.924643 0.068 Uiso 1 1 calc R . . . .
C77 C 0.1364(2) 0.1201(4) 0.9875(2) 0.0712(12) Uani 1 1 d . U . . .
H77A H 0.148369 0.177069 1.006672 0.085 Uiso 1 1 calc R . . . .
H77B H 0.099891 0.108373 0.993965 0.085 Uiso 1 1 calc R . . . .
C78 C 0.2418(3) 0.1316(6) 1.0454(3) 0.098(2) Uani 1 1 d . U . . .
H78A H 0.275941 0.117560 1.060535 0.148 Uiso 1 1 calc GR . . . .
H78B H 0.220345 0.162243 1.068508 0.148 Uiso 1 1 calc GR . . . .
H78C H 0.245216 0.175639 1.018451 0.148 Uiso 1 1 calc GR . . . .
C79 C 0.2170(3) 0.0390(5) 1.0280(2) 0.0856(14) Uani 1 1 d . U . . .
C80 C 0.2333(4) -0.0589(6) 1.0337(3) 0.1073(18) Uani 1 1 d . U . . .
H80 H 0.265230 -0.080324 1.048287 0.129 Uiso 1 1 calc R . . . .
C81 C 0.1944(4) -0.1177(6) 1.0141(3) 0.1039(18) Uani 1 1 d . U . . .
H81 H 0.195803 -0.186595 1.014007 0.125 Uiso 1 1 calc R . . . .
C82 C 0.1534(3) -0.0644(6) 0.9947(3) 0.0937(16) Uani 1 1 d . U . . .
C83 C 0.1030(4) -0.0910(6) 0.9709(3) 0.124(2) Uani 1 1 d . U . . .
H83A H 0.102092 -0.071150 0.937479 0.186 Uiso 1 1 calc GR . . . .
H83B H 0.075429 -0.058033 0.986682 0.186 Uiso 1 1 calc GR . . . .
H83C H 0.098215 -0.161488 0.972820 0.186 Uiso 1 1 calc GR . . . .
Er1 Er 0.19584(2) 0.34171(2) 0.88833(2) 0.03510(6) Uani 1 1 d . . . . .
Er2 Er 0.34381(2) 0.35496(2) 0.86807(2) 0.03525(6) Uani 1 1 d . . . . .
N1 N 0.12755(14) 0.4035(3) 0.93332(12) 0.0420(8) Uani 1 1 d . . . . .
N2 N 0.12141(15) 0.3101(3) 0.83711(14) 0.0539(10) Uani 1 1 d . . . . .
N3 N 0.04248(18) 0.1144(4) 0.76895(19) 0.0746(13) Uani 1 1 d . . . . .
N4 N 0.38680(16) 0.4624(3) 0.81457(13) 0.0508(9) Uani 1 1 d . . . . .
N5 N 0.40411(15) 0.4358(3) 0.92143(13) 0.0500(9) Uani 1 1 d . . . . .
N6 N 0.36070(19) 0.5464(4) 1.03700(17) 0.0741(14) Uani 1 1 d . . . . .
N7 N 0.36824(14) 0.1860(3) 0.89359(13) 0.0430(8) Uani 1 1 d . . . . .
N8 N 0.18951(14) 0.1845(3) 0.92216(14) 0.0443(8) Uani 1 1 d . . . . .
N9 N 0.1672(2) 0.0342(4) 1.00369(19) 0.0811(16) Uani 1 1 d . . . . .
S1 S 0.26475(4) 0.49737(8) 0.88007(4) 0.0411(2) Uani 1 1 d . . . . .
S2 S 0.25581(4) 0.29413(8) 0.80835(4) 0.0424(2) Uani 1 1 d . . . . .
S3 S 0.28620(4) 0.29312(7) 0.94070(3) 0.0349(2) Uani 1 1 d . . . . .
Si1 Si 0.22956(9) 0.70615(13) 0.83872(9) 0.1001(6) Uani 1 1 d . U . . .
Si2 Si 0.23476(7) 0.13890(12) 0.72415(6) 0.0664(4) 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 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.504(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.509(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.516(8) . ?
C4 C5 1.392(7) . ?
C4 C9 1.417(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(7) . ?
C8 C9 1.405(7) . ?
C8 C10 1.512(8) . ?
C9 N1 1.436(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.504(10) . ?
C10 C12 1.490(8) . ?
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 . ?
C13 C14 1.516(7) . ?
C14 C15 1.402(6) . ?
C14 N1 1.324(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(7) . ?
C16 C17 1.524(7) . ?
C16 N2 1.325(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.518(7) . ?
C18 N2 1.455(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N3 1.457(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.483(10) . ?
C21 C22 1.360(9) . ?
C21 N3 1.366(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.341(10) . ?
C24 C25 1.454(11) . ?
C24 N3 1.391(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 S1 1.833(5) . ?
C26 Si1 1.871(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si1 1.715(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si1 1.900(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 Si1 1.809(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 S2 1.847(5) . ?
C30 Si2 1.874(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si2 1.850(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 Si2 1.842(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si2 1.854(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C36 1.533(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.527(9) . ?
C36 H36 0.9800 . ?
C36 C37 1.513(8) . ?
C37 C38 1.387(8) . ?
C37 C42 1.391(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.363(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(8) . ?
C41 C42 1.432(8) . ?
C41 C43 1.511(8) . ?
C42 N4 1.439(6) . ?
C43 H43 0.9800 . ?
C43 C44 1.464(10) . ?
C43 C45 1.449(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C47 1.520(7) . ?
C47 C48 1.373(7) . ?
C47 N4 1.347(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.417(7) . ?
C49 C50 1.518(8) . ?
C49 N5 1.314(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.489(8) . ?
C51 N5 1.466(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 N6 1.446(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.478(11) . ?
C54 C55 1.373(10) . ?
C54 N6 1.383(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.346(11) . ?
C56 H56 0.9300 . ?
C56 C57 1.341(9) . ?
C57 C58 1.455(10) . ?
C57 N6 1.389(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 . ?
C59 C61 1.522(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C61 1.524(9) . ?
C61 H61 0.9800 . ?
C61 C62 1.491(8) . ?
C62 C63 1.402(7) . ?
C62 C67 1.412(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.344(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.373(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.401(8) . ?
C66 C67 1.407(8) . ?
C66 C68 1.528(8) . ?
C67 N7 1.435(6) . ?
C68 H68 0.9800 . ?
C68 C69 1.503(10) . ?
C68 C70 1.533(9) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C72 1.519(6) . ?
C72 C73 1.420(6) . ?
C72 N7 1.340(6) . ?
C73 C74 1.393(6) . ?
C73 S3 1.807(4) . ?
C74 C75 1.525(6) . ?
C74 N8 1.358(5) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.531(7) . ?
C76 N8 1.442(6) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 N9 1.454(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 C79 1.464(10) . ?
C79 C80 1.390(10) . ?
C79 N9 1.399(9) . ?
C80 H80 0.9300 . ?
C80 C81 1.353(11) . ?
C81 H81 0.9300 . ?
C81 C82 1.350(10) . ?
C82 C83 1.447(11) . ?
C82 N9 1.393(9) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
Er1 N1 2.355(3) . ?
Er1 N2 2.330(4) . ?
Er1 N8 2.326(4) . ?
Er1 S1 2.7549(11) . ?
Er1 S2 2.8390(10) . ?
Er1 S3 2.7178(10) . ?
Er2 N4 2.385(4) . ?
Er2 N5 2.329(4) . ?
Er2 N7 2.453(3) . ?
Er2 S1 2.8176(11) . ?
Er2 S2 2.8171(11) . ?
Er2 S3 2.6928(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 C2 109.0(5) . . ?
C1 C3 H3 107.1 . . ?
C1 C3 C4 114.4(5) . . ?
C2 C3 H3 107.1 . . ?
C2 C3 C4 111.7(5) . . ?
C4 C3 H3 107.1 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 C9 117.6(5) . . ?
C9 C4 C3 123.4(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(6) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 117.3(5) . . ?
C7 C8 C10 120.5(5) . . ?
C9 C8 C10 122.1(4) . . ?
C4 C9 N1 118.4(4) . . ?
C8 C9 C4 121.3(4) . . ?
C8 C9 N1 120.2(4) . . ?
C8 C10 H10 107.5 . . ?
C11 C10 C8 111.7(6) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 C8 113.8(5) . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 108.5(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 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 117.5(4) . . ?
N1 C14 C13 120.7(4) . . ?
N1 C14 C15 121.7(4) . . ?
C14 C15 H15 115.5 . . ?
C16 C15 C14 128.9(5) . . ?
C16 C15 H15 115.5 . . ?
C15 C16 C17 116.0(5) . . ?
N2 C16 C15 122.0(5) . . ?
N2 C16 C17 122.0(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
N2 C18 C19 112.8(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N3 C19 C18 110.7(5) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 130.6(8) . . ?
C22 C21 N3 107.1(7) . . ?
N3 C21 C20 122.3(6) . . ?
C21 C22 H22 125.8 . . ?
C21 C22 C23 108.4(8) . . ?
C23 C22 H22 125.8 . . ?
C22 C23 H23 125.3 . . ?
C24 C23 C22 109.4(7) . . ?
C24 C23 H23 125.3 . . ?
C23 C24 C25 130.6(8) . . ?
C23 C24 N3 106.7(7) . . ?
N3 C24 C25 122.7(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 107.4 . . ?
S1 C26 H26A 108.2 . . ?
S1 C26 H26B 108.2 . . ?
S1 C26 Si1 116.3(3) . . ?
Si1 C26 H26A 108.2 . . ?
Si1 C26 H26B 108.2 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H30A C30 H30B 107.4 . . ?
S2 C30 H30A 108.4 . . ?
S2 C30 H30B 108.4 . . ?
S2 C30 Si2 115.6(3) . . ?
Si2 C30 H30A 108.4 . . ?
Si2 C30 H30B 108.4 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C34 C36 H36 107.5 . . ?
C35 C36 C34 110.3(6) . . ?
C35 C36 H36 107.5 . . ?
C37 C36 C34 111.5(5) . . ?
C37 C36 C35 112.2(6) . . ?
C37 C36 H36 107.5 . . ?
C38 C37 C36 118.0(5) . . ?
C38 C37 C42 118.1(6) . . ?
C42 C37 C36 123.9(5) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.9(6) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(6) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C42 118.6(6) . . ?
C40 C41 C43 119.2(6) . . ?
C42 C41 C43 122.2(5) . . ?
C37 C42 C41 120.2(5) . . ?
C37 C42 N4 122.7(5) . . ?
C41 C42 N4 117.0(5) . . ?
C41 C43 H43 105.6 . . ?
C44 C43 C41 114.5(6) . . ?
C44 C43 H43 105.6 . . ?
C45 C43 C41 112.7(6) . . ?
C45 C43 H43 105.6 . . ?
C45 C43 C44 112.0(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C48 C47 C46 117.2(5) . . ?
N4 C47 C46 121.0(5) . . ?
N4 C47 C48 121.8(4) . . ?
C47 C48 H48 117.2 . . ?
C47 C48 C49 125.6(5) . . ?
C49 C48 H48 117.2 . . ?
C48 C49 C50 114.8(5) . . ?
N5 C49 C48 121.1(5) . . ?
N5 C49 C50 124.0(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
N5 C51 H51A 108.6 . . ?
N5 C51 H51B 108.6 . . ?
N5 C51 C52 114.6(4) . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 107.9 . . ?
N6 C52 C51 111.7(5) . . ?
N6 C52 H52A 109.3 . . ?
N6 C52 H52B 109.3 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C55 C54 C53 132.0(8) . . ?
C55 C54 N6 104.3(8) . . ?
N6 C54 C53 123.6(7) . . ?
C54 C55 H55 124.5 . . ?
C56 C55 C54 111.0(7) . . ?
C56 C55 H55 124.5 . . ?
C55 C56 H56 125.9 . . ?
C57 C56 C55 108.2(7) . . ?
C57 C56 H56 125.9 . . ?
C56 C57 C58 130.7(8) . . ?
C56 C57 N6 107.4(7) . . ?
N6 C57 C58 121.9(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 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C59 H59A 109.5 . . ?
C61 C59 H59B 109.5 . . ?
C61 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C59 C61 C60 108.4(5) . . ?
C59 C61 H61 108.0 . . ?
C60 C61 H61 108.0 . . ?
C62 C61 C59 111.7(5) . . ?
C62 C61 C60 112.5(5) . . ?
C62 C61 H61 108.0 . . ?
C63 C62 C61 119.4(5) . . ?
C63 C62 C67 118.0(6) . . ?
C67 C62 C61 122.6(5) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(6) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 118.9 . . ?
C63 C64 C65 122.2(6) . . ?
C65 C64 H64 118.9 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.9(6) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 C67 118.4(6) . . ?
C65 C66 C68 118.8(6) . . ?
C67 C66 C68 122.8(5) . . ?
C62 C67 N7 120.8(5) . . ?
C66 C67 C62 120.6(5) . . ?
C66 C67 N7 118.5(4) . . ?
C66 C68 H68 107.3 . . ?
C66 C68 C70 113.6(5) . . ?
C69 C68 C66 113.5(6) . . ?
C69 C68 H68 107.3 . . ?
C69 C68 C70 107.4(6) . . ?
C70 C68 H68 107.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C73 C72 C71 121.8(4) . . ?
N7 C72 C71 119.4(4) . . ?
N7 C72 C73 118.8(4) . . ?
C72 C73 S3 114.8(3) . . ?
C74 C73 C72 128.1(4) . . ?
C74 C73 S3 117.0(3) . . ?
C73 C74 C75 122.9(4) . . ?
N8 C74 C73 117.6(4) . . ?
N8 C74 C75 119.5(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H76A C76 H76B 107.7 . . ?
C77 C76 H76A 108.9 . . ?
C77 C76 H76B 108.9 . . ?
N8 C76 H76A 108.9 . . ?
N8 C76 H76B 108.9 . . ?
N8 C76 C77 113.2(5) . . ?
C76 C77 H77A 108.6 . . ?
C76 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
N9 C77 C76 114.7(4) . . ?
N9 C77 H77A 108.6 . . ?
N9 C77 H77B 108.6 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
C80 C79 C78 130.9(8) . . ?
C80 C79 N9 105.3(7) . . ?
N9 C79 C78 123.7(6) . . ?
C79 C80 H80 126.1 . . ?
C81 C80 C79 107.8(8) . . ?
C81 C80 H80 126.1 . . ?
C80 C81 H81 124.0 . . ?
C82 C81 C80 112.0(8) . . ?
C82 C81 H81 124.0 . . ?
C81 C82 C83 133.5(8) . . ?
C81 C82 N9 104.8(8) . . ?
N9 C82 C83 121.6(7) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N1 Er1 S1 105.70(9) . . ?
N1 Er1 S2 160.67(9) . . ?
N1 Er1 S3 115.72(9) . . ?
N2 Er1 N1 77.59(13) . . ?
N2 Er1 S1 125.94(11) . . ?
N2 Er1 S2 86.81(9) . . ?
N2 Er1 S3 155.04(11) . . ?
N8 Er1 N1 92.18(12) . . ?
N8 Er1 N2 90.12(15) . . ?
N8 Er1 S1 142.05(9) . . ?
N8 Er1 S2 99.28(9) . . ?
N8 Er1 S3 69.21(9) . . ?
S1 Er1 S2 74.32(3) . . ?
S3 Er1 S1 72.87(3) . . ?
S3 Er1 S2 83.07(3) . . ?
N4 Er2 N7 128.59(13) . . ?
N4 Er2 S1 91.11(10) . . ?
N4 Er2 S2 101.20(10) . . ?
N4 Er2 S3 160.64(10) . . ?
N5 Er2 N4 78.29(13) . . ?
N5 Er2 N7 96.21(13) . . ?
N5 Er2 S1 93.09(10) . . ?
N5 Er2 S2 166.80(10) . . ?
N5 Er2 S3 92.45(9) . . ?
N7 Er2 S1 140.27(8) . . ?
N7 Er2 S2 94.31(9) . . ?
N7 Er2 S3 68.83(8) . . ?
S2 Er2 S1 73.71(3) . . ?
S3 Er2 S1 72.25(3) . . ?
S3 Er2 S2 83.93(3) . . ?
C9 N1 Er1 137.7(3) . . ?
C14 N1 C9 120.4(4) . . ?
C14 N1 Er1 101.0(3) . . ?
C16 N2 C18 120.6(4) . . ?
C16 N2 Er1 96.9(3) . . ?
C18 N2 Er1 130.5(3) . . ?
C21 N3 C19 125.2(6) . . ?
C21 N3 C24 108.4(6) . . ?
C24 N3 C19 125.5(6) . . ?
C42 N4 Er2 147.1(4) . . ?
C47 N4 C42 115.6(4) . . ?
C47 N4 Er2 97.2(3) . . ?
C49 N5 C51 117.2(4) . . ?
C49 N5 Er2 99.7(3) . . ?
C51 N5 Er2 140.4(3) . . ?
C54 N6 C52 125.3(6) . . ?
C54 N6 C57 109.1(6) . . ?
C57 N6 C52 125.6(6) . . ?
C67 N7 Er2 125.8(3) . . ?
C72 N7 C67 117.0(4) . . ?
C72 N7 Er2 116.9(3) . . ?
C74 N8 C76 121.9(4) . . ?
C74 N8 Er1 114.4(3) . . ?
C76 N8 Er1 120.5(3) . . ?
C79 N9 C77 124.4(6) . . ?
C82 N9 C77 125.5(7) . . ?
C82 N9 C79 110.0(6) . . ?
C26 S1 Er1 113.06(19) . . ?
C26 S1 Er2 114.67(17) . . ?
Er1 S1 Er2 87.41(3) . . ?
C30 S2 Er1 111.40(17) . . ?
C30 S2 Er2 120.35(18) . . ?
Er2 S2 Er1 85.81(3) . . ?
C73 S3 Er1 90.00(14) . . ?
C73 S3 Er2 93.54(13) . . ?
Er2 S3 Er1 90.74(3) . . ?
C26 Si1 C28 110.0(3) . . ?
C27 Si1 C26 114.7(3) . . ?
C27 Si1 C28 95.3(4) . . ?
C27 Si1 C29 119.7(4) . . ?
C29 Si1 C26 110.7(3) . . ?
C29 Si1 C28 104.3(4) . . ?
C31 Si2 C30 113.4(3) . . ?
C31 Si2 C33 107.5(3) . . ?
C32 Si2 C30 107.6(3) . . ?
C32 Si2 C31 108.7(4) . . ?
C32 Si2 C33 110.5(4) . . ?
C33 Si2 C30 109.2(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_2c
_database_code_depnum_ccdc_archive 'CCDC 1568353'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38.04 H63.12 Er N4 Si2'
_chemical_formula_sum            'C38.04 H63.11 Er N4 Si2'
_chemical_formula_weight         799.93
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6567(8)
_cell_length_b                   19.5163(13)
_cell_length_c                   18.9209(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.4370(10)
_cell_angle_gamma                90
_cell_volume                     4277.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.6851
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1661
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5304
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         1.504
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6459
_reflns_number_total             7835
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.029
_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)+(0.0337P)²+2.1272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si1A-C26 \\sim Si1B-C26
 with sigma of 0.02
 Si1A-C28B \\sim Si1A-C29A \\sim Si1B-C29B \\sim Si1B-C28 \\sim Si1B-C27A \\sim
Si1A-C27B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Si1A) = Uanis(Si1B)
4. Others
 Sof(Si1A)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(Si1B)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=FVAR(1)
 Fixed Sof: H26B(0.67) H26A(0.67) H26D(0.33) H26C(0.33) C27B(0.33) H27A(0.33)
 H27B(0.33) H27C(0.33) C28(0.67) H28A(0.67) H28B(0.67) H28C(0.67) C29B(0.67)
 H29A(0.67) H29B(0.67) H29C(0.67)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C11(H11)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26B,H26A), C26(H26D,H26C), C30(H30A,H30B)
5.c Me refined with riding coordinates:
 C27B(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29B(H29A,H29B,H29C), C28B(H28D,
 H28E,H28F), C27A(H27D,H27E,H27F), C29A(H29D,H29E,H29F)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C22(H22), C23(H23), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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 -0.0436(5) 0.7407(3) 0.3764(3) 0.1090(18) Uani 1 1 d . . . . .
H1A H -0.068857 0.768659 0.335872 0.164 Uiso 1 1 calc GR . . . .
H1B H -0.091281 0.700604 0.376142 0.164 Uiso 1 1 calc GR . . . .
H1C H 0.035208 0.727366 0.374556 0.164 Uiso 1 1 calc GR . . . .
C2 C -0.0531(4) 0.7811(2) 0.4437(2) 0.0801(12) Uani 1 1 d . . . . .
H2 H -0.024189 0.752181 0.484204 0.096 Uiso 1 1 calc R . . . .
C3 C -0.1813(4) 0.7958(4) 0.4490(3) 0.128(2) Uani 1 1 d . . . . .
H3A H -0.188311 0.825560 0.488670 0.192 Uiso 1 1 calc GR . . . .
H3B H -0.220785 0.753490 0.455710 0.192 Uiso 1 1 calc GR . . . .
H3C H -0.214798 0.817373 0.406028 0.192 Uiso 1 1 calc GR . . . .
C4 C 0.0206(4) 0.8455(2) 0.4463(2) 0.0713(11) Uani 1 1 d . . . . .
C5 C -0.0098(5) 0.8982(3) 0.3985(3) 0.0947(15) Uani 1 1 d . . . . .
H5 H -0.072387 0.892629 0.363952 0.114 Uiso 1 1 calc R . . . .
C6 C 0.0506(6) 0.9580(3) 0.4016(4) 0.116(2) Uani 1 1 d . . . . .
H6 H 0.028436 0.992753 0.369271 0.140 Uiso 1 1 calc R . . . .
C7 C 0.1419(6) 0.9677(2) 0.4506(4) 0.113(2) Uani 1 1 d . . . . .
H7 H 0.181520 1.009144 0.451879 0.135 Uiso 1 1 calc R . . . .
C8 C 0.1784(4) 0.9166(2) 0.4997(3) 0.0813(13) Uani 1 1 d . . . . .
C9 C 0.1177(3) 0.85428(18) 0.4963(2) 0.0595(9) Uani 1 1 d . . . . .
C10 C 0.2548(5) 0.9551(4) 0.6223(3) 0.149(3) Uani 1 1 d . . . . .
H10A H 0.219230 0.999327 0.615525 0.223 Uiso 1 1 calc GR . . . .
H10B H 0.324838 0.959180 0.653964 0.223 Uiso 1 1 calc GR . . . .
H10C H 0.202989 0.924351 0.642422 0.223 Uiso 1 1 calc GR . . . .
C11 C 0.2819(4) 0.9278(2) 0.5522(3) 0.1041(17) Uani 1 1 d . . . . .
H11 H 0.316720 0.882545 0.561932 0.125 Uiso 1 1 calc R . . . .
C12 C 0.3751(6) 0.9723(4) 0.5276(4) 0.185(4) Uani 1 1 d . . . . .
H12A H 0.384364 0.961512 0.479043 0.278 Uiso 1 1 calc GR . . . .
H12B H 0.446421 0.964086 0.556912 0.278 Uiso 1 1 calc GR . . . .
H12C H 0.353858 1.019570 0.531064 0.278 Uiso 1 1 calc GR . . . .
C13 C 0.0190(4) 0.8415(2) 0.6223(2) 0.0853(13) Uani 1 1 d . . . . .
H13A H 0.029410 0.850597 0.672504 0.128 Uiso 1 1 calc GR . . . .
H13B H -0.056015 0.821873 0.609576 0.128 Uiso 1 1 calc GR . . . .
H13C H 0.025453 0.883446 0.596660 0.128 Uiso 1 1 calc GR . . . .
C14 C 0.1119(3) 0.79105(19) 0.6036(2) 0.0590(9) Uani 1 1 d . . . . .
C15 C 0.1407(3) 0.7395(2) 0.65297(19) 0.0630(10) Uani 1 1 d . . . . .
H15 H 0.115193 0.746432 0.697263 0.076 Uiso 1 1 calc R . . . .
C16 C 0.2021(3) 0.67870(19) 0.64641(17) 0.0547(8) Uani 1 1 d . . . . .
C17 C 0.2113(4) 0.6327(2) 0.71168(18) 0.0734(11) Uani 1 1 d . . . . .
H17A H 0.163464 0.593031 0.701932 0.110 Uiso 1 1 calc GR . . . .
H17B H 0.186186 0.657428 0.751033 0.110 Uiso 1 1 calc GR . . . .
H17C H 0.290075 0.618645 0.723286 0.110 Uiso 1 1 calc GR . . . .
C18 C 0.2925(3) 0.59193(18) 0.58093(19) 0.0580(9) Uani 1 1 d . . . . .
H18A H 0.322307 0.575665 0.627856 0.070 Uiso 1 1 calc R . . . .
H18B H 0.356510 0.593914 0.552385 0.070 Uiso 1 1 calc R . . . .
C19 C 0.2045(3) 0.54087(18) 0.54764(19) 0.0609(9) Uani 1 1 d . . . . .
H19A H 0.169130 0.559609 0.502952 0.073 Uiso 1 1 calc R . . . .
H19B H 0.244835 0.499331 0.536845 0.073 Uiso 1 1 calc R . . . .
C20 C -0.0316(4) 0.6068(2) 0.5325(2) 0.0810(12) Uani 1 1 d . . . . .
H20A H -0.111731 0.616908 0.534572 0.121 Uiso 1 1 calc GR . . . .
H20B H -0.020474 0.591977 0.485356 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.013653 0.647133 0.544208 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.0054(3) 0.5513(2) 0.58432(19) 0.0627(9) Uani 1 1 d . . . . .
C22 C -0.0543(4) 0.5194(2) 0.6324(2) 0.0749(11) Uani 1 1 d . . . . .
H22 H -0.130381 0.528403 0.639829 0.090 Uiso 1 1 calc R . . . .
C23 C 0.0181(4) 0.4707(2) 0.6689(2) 0.0782(12) Uani 1 1 d . . . . .
H23 H -0.001501 0.441722 0.704671 0.094 Uiso 1 1 calc R . . . .
C24 C 0.1219(3) 0.47336(19) 0.6430(2) 0.0659(10) Uani 1 1 d . . . . .
C25 C 0.2289(4) 0.4324(2) 0.6621(2) 0.0913(14) Uani 1 1 d . . . . .
H25A H 0.214153 0.397656 0.695881 0.137 Uiso 1 1 calc GR . . . .
H25B H 0.289473 0.461956 0.682648 0.137 Uiso 1 1 calc GR . . . .
H25C H 0.251819 0.411174 0.620133 0.137 Uiso 1 1 calc GR . . . .
C26 C 0.5013(3) 0.7223(3) 0.5477(2) 0.0843(14) Uani 1 1 d D . . . .
H26B H 0.523971 0.677287 0.532606 0.101 Uiso 0.67 1 calc R . P A 1
H26A H 0.541643 0.754682 0.520475 0.101 Uiso 0.67 1 calc R . P A 1
H26D H 0.511472 0.674960 0.562715 0.101 Uiso 0.33 1 calc R . P B 2
H26C H 0.545940 0.728084 0.507860 0.101 Uiso 0.33 1 calc R . P B 2
C27B C 0.487(3) 0.8058(11) 0.6889(14) 0.154(15) Uani 0.33 1 d D . P C 2
H27A H 0.452951 0.767758 0.710963 0.231 Uiso 0.33 1 calc R . P C 2
H27B H 0.535525 0.830972 0.724272 0.231 Uiso 0.33 1 calc R . P C 2
H27C H 0.427314 0.835334 0.667240 0.231 Uiso 0.33 1 calc R . P C 2
C28 C 0.5412(7) 0.6593(5) 0.6968(4) 0.133(4) Uani 0.67 1 d D . P . .
H28A H 0.573717 0.617790 0.680544 0.199 Uiso 0.67 1 calc R . P D .
H28B H 0.574572 0.668937 0.744488 0.199 Uiso 0.67 1 calc R . P D .
H28C H 0.459153 0.654015 0.696077 0.199 Uiso 0.67 1 calc R . P D .
C29B C 0.7313(8) 0.7372(11) 0.6445(11) 0.184(10) Uani 0.67 1 d D . P E 1
H29A H 0.761693 0.698726 0.621093 0.276 Uiso 0.67 1 calc R . P E 1
H29B H 0.752252 0.778839 0.622175 0.276 Uiso 0.67 1 calc R . P E 1
H29C H 0.762652 0.737560 0.693685 0.276 Uiso 0.67 1 calc R . P E 1
C30 C 0.2647(3) 0.65980(18) 0.39954(17) 0.0517(8) Uani 1 1 d . . . . .
H30A H 0.211121 0.625535 0.413218 0.062 Uiso 1 1 calc R . . . .
H30B H 0.221919 0.687590 0.363116 0.062 Uiso 1 1 calc R . . . .
C31 C 0.4403(5) 0.5427(3) 0.4115(3) 0.119(2) Uani 1 1 d . . . . .
H31A H 0.485616 0.562042 0.452140 0.179 Uiso 1 1 calc GR . . . .
H31B H 0.489107 0.515957 0.384554 0.179 Uiso 1 1 calc GR . . . .
H31C H 0.381173 0.513988 0.427044 0.179 Uiso 1 1 calc GR . . . .
C32 C 0.4892(4) 0.6722(2) 0.3320(2) 0.0883(13) Uani 1 1 d . . . . .
H32A H 0.455511 0.709487 0.303690 0.132 Uiso 1 1 calc GR . . . .
H32B H 0.541722 0.647688 0.305641 0.132 Uiso 1 1 calc GR . . . .
H32C H 0.530175 0.689948 0.374948 0.132 Uiso 1 1 calc GR . . . .
C33 C 0.3124(5) 0.5717(3) 0.2683(2) 0.1012(16) Uani 1 1 d . . . . .
H33A H 0.257436 0.537037 0.277500 0.152 Uiso 1 1 calc GR . . . .
H33B H 0.374104 0.551120 0.246156 0.152 Uiso 1 1 calc GR . . . .
H33C H 0.274980 0.605774 0.237206 0.152 Uiso 1 1 calc GR . . . .
C34 C 0.4720(4) 0.8411(2) 0.4106(2) 0.0796(12) Uani 1 1 d . . . . .
H34 H 0.528255 0.826864 0.446338 0.095 Uiso 1 1 calc R . . . .
C35 C 0.5035(6) 0.8807(3) 0.3592(4) 0.125(2) Uani 1 1 d . . . . .
H35 H 0.580556 0.893090 0.359427 0.150 Uiso 1 1 calc R . . . .
C36 C 0.4314(7) 0.9014(4) 0.3107(4) 0.142(3) Uani 1 1 d . . . . .
H36 H 0.455472 0.928500 0.274730 0.170 Uiso 1 1 calc R . . . .
C37 C 0.3227(5) 0.8859(3) 0.3093(3) 0.1158(19) Uani 1 1 d . . . . .
H37 H 0.269349 0.904898 0.274542 0.139 Uiso 1 1 calc R . . . .
C38 C 0.2863(4) 0.8420(2) 0.3583(2) 0.0815(12) Uani 1 1 d . . . . .
H38 H 0.210078 0.827003 0.353769 0.098 Uiso 1 1 calc R . . . .
Er1 Er 0.30499(2) 0.73255(2) 0.49999(2) 0.04642(6) Uani 1 1 d . . . . .
N1 N 0.1587(2) 0.79902(14) 0.54238(14) 0.0514(6) Uani 1 1 d . . . . .
N2 N 0.2464(2) 0.66133(14) 0.58748(13) 0.0493(6) Uani 1 1 d . . . . .
N3 N 0.1141(2) 0.52287(14) 0.59066(15) 0.0560(7) Uani 1 1 d . . . . .
N4 N 0.3612(2) 0.82046(14) 0.41350(15) 0.0545(7) Uani 1 1 d . . . . .
Si1B Si 0.57187(19) 0.73050(14) 0.63815(12) 0.0842(6) Uani 0.632(3) 1 d D . P E
1
Si2 Si 0.37235(10) 0.61296(6) 0.35472(5) 0.0626(3) Uani 1 1 d . . . . .
Si1A Si 0.5746(3) 0.7740(2) 0.6204(2) 0.0842(6) Uani 0.368(3) 1 d D . P C 2
C28B C 0.6152(15) 0.8617(6) 0.5982(8) 0.140(7) Uani 0.368(3) 1 d D . P C 2
H28D H 0.652632 0.883671 0.639957 0.210 Uiso 0.368(3) 1 calc R . P E 2
H28E H 0.666967 0.860228 0.562188 0.210 Uiso 0.368(3) 1 calc R . P E 2
H28F H 0.547178 0.886977 0.580852 0.210 Uiso 0.368(3) 1 calc R . P E 2
C27A C 0.5024(19) 0.8001(12) 0.6804(11) 0.277(15) Uani 0.632(3) 1 d D . P E 1
H27D H 0.537930 0.805657 0.728297 0.415 Uiso 0.632(3) 1 calc R . P E 1
H27E H 0.510416 0.841737 0.654313 0.415 Uiso 0.632(3) 1 calc R . P E 1
H27F H 0.421900 0.789875 0.680860 0.415 Uiso 0.632(3) 1 calc R . P E 1
C29A C 0.7160(17) 0.7412(13) 0.660(2) 0.185(19) Uani 0.368(3) 1 d D . P C 2
H29D H 0.707764 0.694491 0.674963 0.277 Uiso 0.368(3) 1 calc R . P E 2
H29E H 0.770473 0.743493 0.626037 0.277 Uiso 0.368(3) 1 calc R . P E 2
H29F H 0.743066 0.768570 0.701048 0.277 Uiso 0.368(3) 1 calc R . P E 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 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.511(7) . ?
C2 H2 0.9800 . ?
C2 C3 1.536(6) . ?
C2 C4 1.520(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.390(6) . ?
C4 C9 1.403(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.345(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(7) . ?
C8 C9 1.404(5) . ?
C8 C11 1.491(7) . ?
C9 N1 1.435(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.495(7) . ?
C11 H11 0.9800 . ?
C11 C12 1.505(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.533(5) . ?
C14 C15 1.388(5) . ?
C14 N1 1.344(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(5) . ?
C16 C17 1.521(5) . ?
C16 N2 1.325(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(5) . ?
C18 N2 1.467(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N3 1.446(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.492(5) . ?
C21 C22 1.356(5) . ?
C21 N3 1.376(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.357(5) . ?
C24 C25 1.491(5) . ?
C24 N3 1.379(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26D 0.9700 . ?
C26 H26C 0.9700 . ?
C26 Er1 2.372(4) . ?
C26 Si1B 1.820(4) . ?
C26 Si1A 1.837(6) . ?
C27B H27A 0.9600 . ?
C27B H27B 0.9600 . ?
C27B H27C 0.9600 . ?
C27B Si1A 1.845(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si1B 1.839(8) . ?
C29B H29A 0.9600 . ?
C29B H29B 0.9600 . ?
C29B H29C 0.9600 . ?
C29B Si1B 1.854(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 Er1 2.377(3) . ?
C30 Si2 1.835(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si2 1.863(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 Si2 1.873(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si2 1.886(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.326(7) . ?
C34 N4 1.360(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.240(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.299(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.366(6) . ?
C38 H38 0.9300 . ?
C38 N4 1.351(5) . ?
Er1 N1 2.353(3) . ?
Er1 N2 2.322(3) . ?
Er1 N4 2.508(3) . ?
Si1B C27A 1.813(12) . ?
Si1A C28B 1.836(12) . ?
Si1A C29A 1.849(14) . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.9 . . ?
C1 C2 C3 108.4(4) . . ?
C1 C2 C4 111.3(4) . . ?
C3 C2 H2 107.9 . . ?
C4 C2 H2 107.9 . . ?
C4 C2 C3 113.2(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 119.3(4) . . ?
C5 C4 C9 118.4(4) . . ?
C9 C4 C2 122.2(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 118.3(5) . . ?
C7 C8 C11 120.1(5) . . ?
C9 C8 C11 121.6(4) . . ?
C4 C9 C8 120.1(4) . . ?
C4 C9 N1 120.5(3) . . ?
C8 C9 N1 119.4(4) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C8 C11 C10 114.0(4) . . ?
C8 C11 H11 106.2 . . ?
C8 C11 C12 115.9(6) . . ?
C10 C11 H11 106.2 . . ?
C10 C11 C12 107.5(5) . . ?
C12 C11 H11 106.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 115.7(3) . . ?
N1 C14 C13 119.4(3) . . ?
N1 C14 C15 124.9(3) . . ?
C14 C15 H15 115.0 . . ?
C14 C15 C16 130.0(3) . . ?
C16 C15 H15 115.0 . . ?
C15 C16 C17 114.8(3) . . ?
N2 C16 C15 122.9(3) . . ?
N2 C16 C17 122.3(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
N2 C18 C19 113.9(3) . . ?
C18 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
N3 C19 C18 115.3(3) . . ?
N3 C19 H19A 108.4 . . ?
N3 C19 H19B 108.4 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 129.9(4) . . ?
C22 C21 N3 107.1(3) . . ?
N3 C21 C20 123.0(3) . . ?
C21 C22 H22 125.8 . . ?
C21 C22 C23 108.4(4) . . ?
C23 C22 H22 125.8 . . ?
C22 C23 H23 126.0 . . ?
C24 C23 C22 107.9(4) . . ?
C24 C23 H23 126.0 . . ?
C23 C24 C25 130.3(4) . . ?
C23 C24 N3 107.3(4) . . ?
N3 C24 C25 122.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26B C26 H26A 105.6 . . ?
H26D C26 H26C 106.2 . . ?
Er1 C26 H26B 104.3 . . ?
Er1 C26 H26A 104.3 . . ?
Er1 C26 H26D 105.8 . . ?
Er1 C26 H26C 105.8 . . ?
Si1B C26 H26B 104.3 . . ?
Si1B C26 H26A 104.3 . . ?
Si1B C26 Er1 131.7(2) . . ?
Si1A C26 H26D 105.8 . . ?
Si1A C26 H26C 105.8 . . ?
Si1A C26 Er1 125.9(3) . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
Si1A C27B H27A 109.5 . . ?
Si1A C27B H27B 109.5 . . ?
Si1A C27B H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1B C28 H28A 109.5 . . ?
Si1B C28 H28B 109.5 . . ?
Si1B C28 H28C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
Si1B C29B H29A 109.5 . . ?
Si1B C29B H29B 109.5 . . ?
Si1B C29B H29C 109.5 . . ?
H30A C30 H30B 106.2 . . ?
Er1 C30 H30A 105.9 . . ?
Er1 C30 H30B 105.9 . . ?
Si2 C30 H30A 105.9 . . ?
Si2 C30 H30B 105.9 . . ?
Si2 C30 Er1 125.68(16) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
C35 C34 H34 118.5 . . ?
C35 C34 N4 123.0(5) . . ?
N4 C34 H34 118.5 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(7) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(6) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.1 . . ?
N4 C38 C37 119.8(4) . . ?
N4 C38 H38 120.1 . . ?
C26 Er1 C30 110.47(14) . . ?
C26 Er1 N4 89.70(13) . . ?
C30 Er1 N4 85.96(10) . . ?
N1 Er1 C26 128.41(13) . . ?
N1 Er1 C30 121.07(10) . . ?
N1 Er1 N4 95.59(9) . . ?
N2 Er1 C26 91.50(12) . . ?
N2 Er1 C30 99.50(10) . . ?
N2 Er1 N1 78.75(10) . . ?
N2 Er1 N4 173.60(9) . . ?
C9 N1 Er1 114.33(19) . . ?
C14 N1 C9 118.1(3) . . ?
C14 N1 Er1 127.6(2) . . ?
C16 N2 C18 119.2(3) . . ?
C16 N2 Er1 128.4(2) . . ?
C18 N2 Er1 110.66(19) . . ?
C21 N3 C19 125.2(3) . . ?
C21 N3 C24 109.3(3) . . ?
C24 N3 C19 125.5(3) . . ?
C34 N4 Er1 123.2(3) . . ?
C38 N4 C34 114.3(3) . . ?
C38 N4 Er1 121.6(2) . . ?
C26 Si1B C28 113.8(3) . . ?
C26 Si1B C29B 114.3(7) . . ?
C28 Si1B C29B 106.0(6) . . ?
C27A Si1B C26 107.6(7) . . ?
C27A Si1B C28 100.0(10) . . ?
C27A Si1B C29B 114.4(11) . . ?
C30 Si2 C31 111.63(18) . . ?
C30 Si2 C32 110.53(18) . . ?
C30 Si2 C33 114.0(2) . . ?
C31 Si2 C32 108.3(3) . . ?
C31 Si2 C33 106.1(3) . . ?
C32 Si2 C33 105.9(2) . . ?
C26 Si1A C27B 117.6(13) . . ?
C26 Si1A C29A 115.8(12) . . ?
C27B Si1A C29A 111.5(18) . . ?
C28B Si1A C26 116.8(5) . . ?
C28B Si1A C27B 91.4(10) . . ?
C28B Si1A C29A 100.1(10) . . ?
Si1A C28B H28D 109.5 . . ?
Si1A C28B H28E 109.5 . . ?
Si1A C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si1B C27A H27D 109.5 . . ?
Si1B C27A H27E 109.5 . . ?
Si1B C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Si1A C29A H29D 109.5 . . ?
Si1A C29A H29E 109.5 . . ?
Si1A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?

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

data_1c
_database_code_depnum_ccdc_archive 'CCDC 1568351'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H66 Er N3 O Si2'
_chemical_formula_sum            'C37 H66 Er N3 O Si2'
_chemical_formula_weight         792.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   23.3174(16)
_cell_length_b                   19.3447(13)
_cell_length_c                   21.0762(14)
_cell_angle_alpha                90
_cell_angle_beta                 116.3480(10)
_cell_angle_gamma                90
_cell_volume                     8519.2(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.7761
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.434
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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                10323
_reflns_number_total             16729
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         16729
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+2.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-Si4 \\sim C67'-Si4'
 with sigma of 0.02
 Si4-C68 \\sim Si4-C69 \\sim Si4-C70 \\sim Si4'-C68' \\sim Si4'-C69' \\sim
Si4'-C70'
 with sigma of 0.02
 C68'-C69' \\sim C69'-C70' \\sim C70'-C68'
 with sigma of 0.02
 C68-C69 \\sim C69-C70 \\sim C70-C68
 with sigma of 0.02
 C34-C35 \\sim C34-C35'
 with sigma of 0.02
 C35-C36 \\sim C35'-C36'
 with sigma of 0.02
 C36-C37 \\sim C36'-C37
 with sigma of 0.02
 C71-C72 \\sim C71-C72'
 with sigma of 0.02
 C72-C73 \\sim C72'-C73'
 with sigma of 0.02
 C73-C74 \\sim C73'-C74
 with sigma of 0.02
3. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C68, C69, C70, C68', C69', C70'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si4, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si4, C68'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C68 \\sim C69 \\sim C70 \\sim C68' \\sim C69' \\sim C70': within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C67')=Sof(H67C)=Sof(H67D)=
 Sof(C69')=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70')=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(Si4')=1-FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=
 Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C68')=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(Si4)=
 FVAR(1)
 Fixed Sof: H34A(0.5) H34B(0.5) H34C(0.5) H34D(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C35'(0.5) H35C(0.5) H35D(0.5) C36'(0.5)
 H36C(0.5) H36D(0.5) H37A(0.5) H37B(0.5) H37C(0.5) H37D(0.5) H71A(0.5)
 H71B(0.5) H71C(0.5) H71D(0.5) C72(0.5) H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5)
 H73B(0.5) C72'(0.5) H72C(0.5) H72D(0.5) C73'(0.5) H73C(0.5) H73D(0.5)
 H74A(0.5) H74B(0.5) H74C(0.5) H74D(0.5)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10), C39(H39), C47(H47)
6.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C30(H30A,H30B), C34(H34A,
 H34B), C34(H34C,H34D), C35(H35A,H35B), C36(H36A,H36B), C35'(H35C,H35D),
 C36'(H36C,H36D), C37(H37A,H37B), C37(H37C,H37D), C55(H55A,H55B), C56(H56A,
 H56B), C63(H63A,H63B), C67(H67A,H67B), C67'(H67C,H67D), C71(H71A,H71B),
 C71(H71C,H71D), C72(H72A,H72B), C73(H73A,H73B), C72'(H72C,H72D), C73'(H73C,
 H73D), C74(H74A,H74B), C74(H74C,H74D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C22(H22), C23(H23), C42(H42), C43(H43),
 C44(H44), C52(H52), C59(H59), C60(H60)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C68'(H68D,H68E,H68F), C69'(H69D,H69E,
 H69F), C70'(H70D,H70E,H70F)
;
_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 0.5488(3) 0.7927(4) 0.5913(5) 0.174(4) Uani 1 1 d . . . . .
H1A H 0.570939 0.812529 0.566686 0.261 Uiso 1 1 calc GR . . . .
H1B H 0.567567 0.748842 0.610904 0.261 Uiso 1 1 calc GR . . . .
H1C H 0.552156 0.823137 0.628814 0.261 Uiso 1 1 calc GR . . . .
C2 C 0.4793(3) 0.7827(3) 0.5405(3) 0.0835(17) Uani 1 1 d . . . . .
H2 H 0.477222 0.748060 0.505608 0.100 Uiso 1 1 calc R . . . .
C3 C 0.4445(3) 0.7536(3) 0.5804(3) 0.102(2) Uani 1 1 d . . . . .
H3A H 0.447313 0.785645 0.616360 0.154 Uiso 1 1 calc GR . . . .
H3B H 0.463778 0.710484 0.601928 0.154 Uiso 1 1 calc GR . . . .
H3C H 0.400390 0.746057 0.548063 0.154 Uiso 1 1 calc GR . . . .
C4 C 0.4494(2) 0.8486(2) 0.5006(3) 0.0649(14) Uani 1 1 d . . . . .
C5 C 0.4413(3) 0.9047(3) 0.5373(3) 0.0797(16) Uani 1 1 d . . . . .
H5 H 0.451918 0.900123 0.585144 0.096 Uiso 1 1 calc R . . . .
C6 C 0.4177(3) 0.9668(3) 0.5038(4) 0.0892(19) Uani 1 1 d . . . . .
H6 H 0.411128 1.003258 0.528499 0.107 Uiso 1 1 calc R . . . .
C7 C 0.4042(3) 0.9745(3) 0.4341(4) 0.0850(18) Uani 1 1 d . . . . .
H7 H 0.389675 1.017142 0.412618 0.102 Uiso 1 1 calc R . . . .
C8 C 0.4112(2) 0.9210(2) 0.3939(3) 0.0675(15) Uani 1 1 d . . . . .
C9 C 0.4328(2) 0.8572(2) 0.4288(3) 0.0566(13) Uani 1 1 d . . . . .
C10 C 0.3972(3) 0.9329(3) 0.3172(3) 0.0861(19) Uani 1 1 d . U . . .
H10 H 0.403437 0.888908 0.297981 0.103 Uiso 1 1 calc R . . . .
C11 C 0.4411(4) 0.9862(5) 0.3084(4) 0.165(4) Uani 1 1 d . U . . .
H11A H 0.430586 0.990844 0.259101 0.248 Uiso 1 1 calc GR . . . .
H11B H 0.484766 0.971424 0.333971 0.248 Uiso 1 1 calc GR . . . .
H11C H 0.435633 1.029898 0.326561 0.248 Uiso 1 1 calc GR . . . .
C12 C 0.3300(3) 0.9559(4) 0.2730(4) 0.142(3) Uani 1 1 d . . . . .
H12A H 0.301074 0.919925 0.271602 0.213 Uiso 1 1 calc GR . . . .
H12B H 0.324081 0.965603 0.225850 0.213 Uiso 1 1 calc GR . . . .
H12C H 0.321658 0.996832 0.293254 0.213 Uiso 1 1 calc GR . . . .
C13 C 0.5439(3) 0.8407(3) 0.4125(3) 0.101(2) Uani 1 1 d . . . . .
H13A H 0.536801 0.870656 0.444572 0.152 Uiso 1 1 calc GR . . . .
H13B H 0.547320 0.867747 0.376138 0.152 Uiso 1 1 calc GR . . . .
H13C H 0.582861 0.815202 0.437918 0.152 Uiso 1 1 calc GR . . . .
C14 C 0.4881(2) 0.7904(2) 0.3789(3) 0.0600(13) Uani 1 1 d . . . . .
C15 C 0.4979(2) 0.7358(2) 0.3414(3) 0.0602(13) Uani 1 1 d . . . . .
H15 H 0.532277 0.741722 0.330745 0.072 Uiso 1 1 calc R . . . .
C16 C 0.4648(2) 0.6741(2) 0.3174(2) 0.0533(12) Uani 1 1 d . . . . .
C17 C 0.4924(2) 0.6260(2) 0.2809(3) 0.0659(14) Uani 1 1 d . . . . .
H17A H 0.513898 0.588183 0.311790 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.522325 0.651051 0.269741 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.458449 0.608544 0.238073 0.099 Uiso 1 1 calc GR . . . .
C18 C 0.3887(2) 0.5865(2) 0.3117(2) 0.0560(13) Uani 1 1 d . . . . .
H18A H 0.396435 0.568206 0.273355 0.067 Uiso 1 1 calc R . . . .
H18B H 0.342745 0.588123 0.295509 0.067 Uiso 1 1 calc R . . . .
C19 C 0.4176(2) 0.5377(2) 0.3742(3) 0.0634(14) Uani 1 1 d . . . . .
H19A H 0.413872 0.558658 0.414037 0.076 Uiso 1 1 calc R . . . .
H19B H 0.392626 0.495471 0.362342 0.076 Uiso 1 1 calc R . . . .
C20 C 0.5301(3) 0.6083(2) 0.4938(3) 0.0819(17) Uani 1 1 d . . . . .
H20A H 0.571646 0.620918 0.529712 0.123 Uiso 1 1 calc GR . . . .
H20B H 0.503724 0.593663 0.515657 0.123 Uiso 1 1 calc GR . . . .
H20C H 0.510716 0.647362 0.463815 0.123 Uiso 1 1 calc GR . . . .
C21 C 0.5365(3) 0.5507(2) 0.4506(3) 0.0622(14) Uani 1 1 d . . . . .
C22 C 0.5898(3) 0.5181(3) 0.4548(3) 0.0783(16) Uani 1 1 d . . . . .
H22 H 0.631790 0.527860 0.486957 0.094 Uiso 1 1 calc R . . . .
C23 C 0.5703(3) 0.4673(3) 0.4022(3) 0.0786(16) Uani 1 1 d . . . . .
H23 H 0.597411 0.437792 0.393299 0.094 Uiso 1 1 calc R . . . .
C24 C 0.5058(3) 0.4679(2) 0.3663(3) 0.0645(14) Uani 1 1 d . . . . .
C25 C 0.4611(3) 0.4244(3) 0.3067(3) 0.0945(19) Uani 1 1 d . . . . .
H25A H 0.440187 0.452504 0.265140 0.142 Uiso 1 1 calc GR . . . .
H25B H 0.429714 0.404437 0.318975 0.142 Uiso 1 1 calc GR . . . .
H25C H 0.484693 0.388292 0.297577 0.142 Uiso 1 1 calc GR . . . .
C26 C 0.2644(2) 0.7139(3) 0.2225(3) 0.0832(17) Uani 1 1 d . . . . .
H26A H 0.249539 0.666747 0.220395 0.100 Uiso 1 1 calc R . . . .
H26B H 0.228583 0.743297 0.216317 0.100 Uiso 1 1 calc R . . . .
C27 C 0.2007(3) 0.7435(4) 0.0605(3) 0.141(3) Uani 1 1 d . . . . .
H27A H 0.171907 0.705103 0.050558 0.211 Uiso 1 1 calc GR . . . .
H27B H 0.210826 0.750356 0.021515 0.211 Uiso 1 1 calc GR . . . .
H27C H 0.180675 0.784455 0.067205 0.211 Uiso 1 1 calc GR . . . .
C28 C 0.3127(3) 0.6478(3) 0.1225(3) 0.106(2) Uani 1 1 d . . . . .
H28A H 0.353598 0.639058 0.161706 0.159 Uiso 1 1 calc GR . . . .
H28B H 0.318209 0.656139 0.080644 0.159 Uiso 1 1 calc GR . . . .
H28C H 0.285429 0.608386 0.115099 0.159 Uiso 1 1 calc GR . . . .
C29 C 0.3316(4) 0.7997(3) 0.1555(4) 0.139(3) Uani 1 1 d . . . . .
H29A H 0.314589 0.840853 0.166110 0.208 Uiso 1 1 calc GR . . . .
H29B H 0.336562 0.806640 0.113087 0.208 Uiso 1 1 calc GR . . . .
H29C H 0.372478 0.789304 0.194059 0.208 Uiso 1 1 calc GR . . . .
C30 C 0.3149(2) 0.6601(2) 0.4165(2) 0.0575(13) Uani 1 1 d . . . . .
H30A H 0.349979 0.627470 0.437408 0.069 Uiso 1 1 calc R . . . .
H30B H 0.318180 0.690270 0.454693 0.069 Uiso 1 1 calc R . . . .
C31 C 0.2375(3) 0.5327(3) 0.3374(4) 0.112(2) Uani 1 1 d . . . . .
H31A H 0.233058 0.548429 0.292244 0.168 Uiso 1 1 calc GR . . . .
H31B H 0.201186 0.504889 0.330790 0.168 Uiso 1 1 calc GR . . . .
H31C H 0.275842 0.505707 0.360112 0.168 Uiso 1 1 calc GR . . . .
C32 C 0.1687(3) 0.6627(3) 0.3459(3) 0.098(2) Uani 1 1 d . . . . .
H32A H 0.171547 0.703667 0.372791 0.147 Uiso 1 1 calc GR . . . .
H32B H 0.131672 0.636556 0.339963 0.147 Uiso 1 1 calc GR . . . .
H32C H 0.165322 0.675318 0.300326 0.147 Uiso 1 1 calc GR . . . .
C33 C 0.2354(3) 0.5734(3) 0.4737(3) 0.103(2) Uani 1 1 d . . . . .
H33A H 0.272834 0.546538 0.501773 0.154 Uiso 1 1 calc GR . . . .
H33B H 0.198132 0.544619 0.458419 0.154 Uiso 1 1 calc GR . . . .
H33C H 0.231931 0.610913 0.501610 0.154 Uiso 1 1 calc GR . . . .
C34 C 0.2107(3) 0.8425(3) 0.2979(3) 0.0879(18) Uani 1 1 d D . . . .
H34A H 0.183669 0.803401 0.274076 0.106 Uiso 0.5 1 calc R . P A 1
H34B H 0.216915 0.869955 0.262872 0.106 Uiso 0.5 1 calc R . P A 1
H34C H 0.178814 0.806190 0.284741 0.106 Uiso 0.5 1 calc R . P B 2
H34D H 0.214411 0.857466 0.255896 0.106 Uiso 0.5 1 calc R . P B 2
C35 C 0.1801(18) 0.885(2) 0.3331(15) 0.14(2) Uani 0.5 1 d D . P C 1
H35A H 0.146785 0.859097 0.338232 0.173 Uiso 0.5 1 calc R . P C 1
H35B H 0.161408 0.926641 0.306018 0.173 Uiso 0.5 1 calc R . P C 1
C36 C 0.2334(9) 0.9027(10) 0.4043(17) 0.109(10) Uani 0.5 1 d D . P C 1
H36A H 0.254614 0.945270 0.402313 0.131 Uiso 0.5 1 calc R . P C 1
H36B H 0.217797 0.907310 0.439725 0.131 Uiso 0.5 1 calc R . P C 1
C35' C 0.1934(18) 0.9013(15) 0.3310(12) 0.106(14) Uani 0.5 1 d D . P C 2
H35C H 0.147684 0.910099 0.307989 0.127 Uiso 0.5 1 calc R . P C 2
H35D H 0.216113 0.943057 0.330419 0.127 Uiso 0.5 1 calc R . P C 2
C36' C 0.2149(8) 0.8745(11) 0.4050(13) 0.090(7) Uani 0.5 1 d D . P C 2
H36C H 0.220188 0.911784 0.437921 0.108 Uiso 0.5 1 calc R . P C 2
H36D H 0.185079 0.840834 0.407204 0.108 Uiso 0.5 1 calc R . P C 2
C37 C 0.2772(3) 0.8422(3) 0.4194(3) 0.0847(18) Uani 1 1 d D . . . .
H37A H 0.320920 0.855668 0.450213 0.102 Uiso 0.5 1 calc R . P C 1
H37B H 0.264740 0.805800 0.442433 0.102 Uiso 0.5 1 calc R . P C 1
H37C H 0.311597 0.875607 0.440330 0.102 Uiso 0.5 1 calc R . P C 2
H37D H 0.285925 0.803637 0.451802 0.102 Uiso 0.5 1 calc R . P C 2
C38 C 0.0728(3) 0.0329(4) 0.1485(4) 0.149(3) Uani 1 1 d . . . . .
H38A H 0.050303 -0.005526 0.119271 0.223 Uiso 1 1 calc GR . . . .
H38B H 0.043349 0.070015 0.141888 0.223 Uiso 1 1 calc GR . . . .
H38C H 0.092326 0.018991 0.197267 0.223 Uiso 1 1 calc GR . . . .
C39 C 0.1235(3) 0.0568(3) 0.1283(3) 0.0840(18) Uani 1 1 d . . . . .
H39 H 0.143059 0.098125 0.156605 0.101 Uiso 1 1 calc R . . . .
C40 C 0.1755(3) 0.0020(4) 0.1505(4) 0.150(3) Uani 1 1 d . . . . .
H40A H 0.195981 -0.002032 0.201187 0.225 Uiso 1 1 calc GR . . . .
H40B H 0.206666 0.014880 0.134466 0.225 Uiso 1 1 calc GR . . . .
H40C H 0.156816 -0.041639 0.129962 0.225 Uiso 1 1 calc GR . . . .
C41 C 0.0972(2) 0.0782(2) 0.0505(3) 0.0649(14) Uani 1 1 d . . . . .
C42 C 0.1038(3) 0.0347(3) 0.0009(4) 0.0866(19) Uani 1 1 d . . . . .
H42 H 0.124335 -0.007590 0.015758 0.104 Uiso 1 1 calc R . . . .
C43 C 0.0809(3) 0.0531(3) -0.0682(4) 0.097(2) Uani 1 1 d . . . . .
H43 H 0.086548 0.023699 -0.099910 0.117 Uiso 1 1 calc R . . . .
C44 C 0.0497(3) 0.1141(3) -0.0912(3) 0.0854(18) Uani 1 1 d . . . . .
H44 H 0.034219 0.125965 -0.138734 0.102 Uiso 1 1 calc R . . . .
C45 C 0.0405(2) 0.1594(2) -0.0453(3) 0.0634(14) Uani 1 1 d . . . . .
C46 C 0.0657(2) 0.1414(2) 0.0264(3) 0.0541(12) Uani 1 1 d . . . . .
C47 C 0.0038(3) 0.2262(3) -0.0751(3) 0.0708(15) Uani 1 1 d . . . . .
H47 H -0.002197 0.249147 -0.036993 0.085 Uiso 1 1 calc R . . . .
C48 C 0.0407(3) 0.2752(3) -0.0996(3) 0.104(2) Uani 1 1 d . . . . .
H48A H 0.081641 0.285028 -0.060871 0.156 Uiso 1 1 calc GR . . . .
H48B H 0.017105 0.317392 -0.116150 0.156 Uiso 1 1 calc GR . . . .
H48C H 0.046852 0.254094 -0.137424 0.156 Uiso 1 1 calc GR . . . .
C49 C -0.0629(3) 0.2118(3) -0.1359(3) 0.109(2) Uani 1 1 d . . . . .
H49A H -0.058359 0.190384 -0.174480 0.164 Uiso 1 1 calc GR . . . .
H49B H -0.085762 0.254594 -0.151587 0.164 Uiso 1 1 calc GR . . . .
H49C H -0.086124 0.181585 -0.119486 0.164 Uiso 1 1 calc GR . . . .
C50 C -0.0469(2) 0.1428(2) 0.0421(3) 0.0768(16) Uani 1 1 d . . . . .
H50A H -0.074902 0.163197 -0.002491 0.115 Uiso 1 1 calc GR . . . .
H50B H -0.070295 0.133548 0.068844 0.115 Uiso 1 1 calc GR . . . .
H50C H -0.029853 0.100307 0.033983 0.115 Uiso 1 1 calc GR . . . .
C51 C 0.0081(2) 0.1926(2) 0.0835(3) 0.0557(12) Uani 1 1 d . . . . .
C52 C -0.0036(2) 0.2400(2) 0.1257(3) 0.0658(14) Uani 1 1 d . . . . .
H52 H -0.039029 0.229786 0.133432 0.079 Uiso 1 1 calc R . . . .
C53 C 0.0285(2) 0.3002(2) 0.1586(2) 0.0560(12) Uani 1 1 d . . . . .
C54 C -0.0023(3) 0.3402(3) 0.1981(3) 0.0785(16) Uani 1 1 d . . . . .
H54A H 0.030308 0.355211 0.243103 0.118 Uiso 1 1 calc GR . . . .
H54B H -0.032041 0.310818 0.205311 0.118 Uiso 1 1 calc GR . . . .
H54C H -0.024490 0.379773 0.170666 0.118 Uiso 1 1 calc GR . . . .
C55 C 0.1055(2) 0.3919(2) 0.1814(3) 0.0665(14) Uani 1 1 d . . . . .
H55A H 0.151622 0.391019 0.199123 0.080 Uiso 1 1 calc R . . . .
H55B H 0.096416 0.402492 0.221063 0.080 Uiso 1 1 calc R . . . .
C56 C 0.0787(3) 0.4496(2) 0.1274(3) 0.0729(15) Uani 1 1 d . . . . .
H56A H 0.103682 0.491092 0.147105 0.088 Uiso 1 1 calc R . . . .
H56B H 0.084225 0.436990 0.085836 0.088 Uiso 1 1 calc R . . . .
C57 C 0.0308(3) 0.5446(3) 0.2072(3) 0.113(2) Uani 1 1 d . . . . .
H57A H 0.005492 0.574315 0.221138 0.170 Uiso 1 1 calc GR . . . .
H57B H 0.061880 0.571673 0.199821 0.170 Uiso 1 1 calc GR . . . .
H57C H 0.052404 0.511075 0.243654 0.170 Uiso 1 1 calc GR . . . .
C58 C -0.0110(3) 0.5089(3) 0.1410(3) 0.0786(17) Uani 1 1 d . . . . .
C59 C -0.0752(3) 0.5111(3) 0.1024(4) 0.093(2) Uani 1 1 d . . . . .
H59 H -0.103478 0.536395 0.113448 0.112 Uiso 1 1 calc R . . . .
C60 C -0.0920(3) 0.4688(3) 0.0430(4) 0.0924(19) Uani 1 1 d . . . . .
H60 H -0.133369 0.461161 0.007999 0.111 Uiso 1 1 calc R . . . .
C61 C -0.0380(3) 0.4408(2) 0.0450(3) 0.0682(15) Uani 1 1 d . . . . .
C62 C -0.0291(3) 0.3935(3) -0.0057(3) 0.0875(18) Uani 1 1 d . . . . .
H62A H -0.069993 0.383163 -0.044216 0.131 Uiso 1 1 calc GR . . . .
H62B H -0.009274 0.351458 0.018186 0.131 Uiso 1 1 calc GR . . . .
H62C H -0.002332 0.415358 -0.023630 0.131 Uiso 1 1 calc GR . . . .
C63 C 0.1823(2) 0.3441(2) 0.0718(2) 0.0600(13) Uani 1 1 d . . . . .
H63A H 0.179841 0.322032 0.029312 0.072 Uiso 1 1 calc R . . . .
H63B H 0.148246 0.378109 0.056217 0.072 Uiso 1 1 calc R . . . .
C64 C 0.3273(2) 0.3333(3) 0.1547(3) 0.099(2) Uani 1 1 d . . . . .
H64A H 0.325919 0.314076 0.196003 0.149 Uiso 1 1 calc GR . . . .
H64B H 0.366477 0.358382 0.168357 0.149 Uiso 1 1 calc GR . . . .
H64C H 0.324991 0.296632 0.122915 0.149 Uiso 1 1 calc GR . . . .
C65 C 0.2600(3) 0.4574(3) 0.1766(4) 0.119(3) Uani 1 1 d . . . . .
H65A H 0.224665 0.488761 0.155157 0.179 Uiso 1 1 calc GR . . . .
H65B H 0.299446 0.482740 0.194228 0.179 Uiso 1 1 calc GR . . . .
H65C H 0.257085 0.433553 0.215029 0.179 Uiso 1 1 calc GR . . . .
C66 C 0.2738(3) 0.4423(3) 0.0418(4) 0.123(3) Uani 1 1 d . . . . .
H66A H 0.274993 0.410691 0.007366 0.184 Uiso 1 1 calc GR . . . .
H66B H 0.314121 0.465722 0.065004 0.184 Uiso 1 1 calc GR . . . .
H66C H 0.240345 0.475582 0.018731 0.184 Uiso 1 1 calc GR . . . .
C67 C 0.2297(19) 0.2465(18) 0.2549(16) 0.066(8) Uani 0.507(7) 1 d D . P D 1
H67A H 0.267279 0.226821 0.253335 0.079 Uiso 0.507(7) 1 calc R . P D 1
H67B H 0.241194 0.293764 0.270986 0.079 Uiso 0.507(7) 1 calc R . P D 1
C68 C 0.1410(7) 0.1962(12) 0.3150(16) 0.196(10) Uani 0.493(7) 1 d D U P D 1
H68A H 0.122536 0.241485 0.309213 0.294 Uiso 0.493(7) 1 calc GR . P D 1
H68B H 0.140258 0.174193 0.355453 0.294 Uiso 0.493(7) 1 calc GR . P D 1
H68C H 0.116896 0.169109 0.273453 0.294 Uiso 0.493(7) 1 calc GR . P D 1
C69 C 0.2731(12) 0.2467(14) 0.4160(11) 0.189(9) Uani 0.507(7) 1 d D U P D 1
H69A H 0.306203 0.215989 0.446424 0.283 Uiso 0.507(7) 1 calc GR . P D 1
H69B H 0.245530 0.257968 0.437361 0.283 Uiso 0.507(7) 1 calc GR . P D 1
H69C H 0.292036 0.288253 0.408874 0.283 Uiso 0.507(7) 1 calc GR . P D 1
C70 C 0.2584(7) 0.1164(5) 0.3336(7) 0.133(6) Uani 0.507(7) 1 d D U P D 1
H70A H 0.239785 0.095815 0.287308 0.200 Uiso 0.507(7) 1 calc GR . P D 1
H70B H 0.248661 0.088536 0.365223 0.200 Uiso 0.507(7) 1 calc GR . P D 1
H70C H 0.303943 0.119321 0.350769 0.200 Uiso 0.507(7) 1 calc GR . P D 1
C67' C 0.225(2) 0.264(2) 0.2553(17) 0.082(9) Uani 0.493(7) 1 d D . P D 2
H67C H 0.263867 0.242198 0.259704 0.098 Uiso 0.493(7) 1 calc R . P D 2
H67D H 0.235338 0.313232 0.263853 0.098 Uiso 0.493(7) 1 calc R . P D 2
C68' C 0.1626(11) 0.1585(10) 0.3150(18) 0.222(12) Uani 0.507(7) 1 d D U P D 2
H68D H 0.124388 0.164935 0.271586 0.333 Uiso 0.507(7) 1 calc GR . P D 2
H68E H 0.151358 0.153371 0.353421 0.333 Uiso 0.507(7) 1 calc GR . P D 2
H68F H 0.184540 0.117845 0.311516 0.333 Uiso 0.507(7) 1 calc GR . P D 2
C69' C 0.1741(7) 0.3070(8) 0.3515(7) 0.154(8) Uani 0.493(7) 1 d D U P D 2
H69D H 0.160686 0.340664 0.314231 0.232 Uiso 0.493(7) 1 calc GR . P D 2
H69E H 0.202362 0.328259 0.395488 0.232 Uiso 0.493(7) 1 calc GR . P D 2
H69F H 0.137272 0.289007 0.355134 0.232 Uiso 0.493(7) 1 calc GR . P D 2
C70' C 0.2899(10) 0.2171(13) 0.4146(10) 0.160(8) Uani 0.493(7) 1 d D U P D 2
H70D H 0.309501 0.175641 0.408546 0.240 Uiso 0.493(7) 1 calc GR . P D 2
H70E H 0.278781 0.211124 0.452996 0.240 Uiso 0.493(7) 1 calc GR . P D 2
H70F H 0.319299 0.254987 0.424951 0.240 Uiso 0.493(7) 1 calc GR . P D 2
C71 C 0.2222(3) 0.1745(3) 0.0415(3) 0.0774(16) Uani 1 1 d D . . . .
H71A H 0.237612 0.216226 0.028597 0.093 Uiso 0.5 1 calc R . P E 1
H71B H 0.178575 0.165940 0.006603 0.093 Uiso 0.5 1 calc R . P E 1
H71C H 0.219742 0.219792 0.020702 0.093 Uiso 0.5 1 calc R . P F 2
H71D H 0.184731 0.148100 0.010972 0.093 Uiso 0.5 1 calc R . P F 2
C72 C 0.2640(11) 0.1148(10) 0.0465(16) 0.094(9) Uani 0.5 1 d D . P G 1
H72A H 0.278878 0.116641 0.010224 0.113 Uiso 0.5 1 calc R . P G 1
H72B H 0.242371 0.071127 0.043201 0.113 Uiso 0.5 1 calc R . P G 1
C73 C 0.3176(16) 0.126(2) 0.1190(15) 0.116(14) Uani 0.5 1 d D . P G 1
H73A H 0.346343 0.161918 0.118403 0.139 Uiso 0.5 1 calc R . P G 1
H73B H 0.341785 0.083745 0.137292 0.139 Uiso 0.5 1 calc R . P G 1
C72' C 0.2823(11) 0.1378(12) 0.0506(18) 0.101(10) Uani 0.5 1 d D . P G 2
H72C H 0.272996 0.105097 0.012325 0.121 Uiso 0.5 1 calc R . P G 2
H72D H 0.313755 0.170665 0.050727 0.121 Uiso 0.5 1 calc R . P G 2
C73' C 0.3069(19) 0.101(2) 0.1204(15) 0.120(16) Uani 0.5 1 d D . P G 2
H73C H 0.353194 0.097233 0.142496 0.144 Uiso 0.5 1 calc R . P G 2
H73D H 0.288647 0.054765 0.114869 0.144 Uiso 0.5 1 calc R . P G 2
C74 C 0.2839(3) 0.1477(3) 0.1630(3) 0.0889(19) Uani 1 1 d D . . . .
H74A H 0.273902 0.107894 0.184288 0.107 Uiso 0.5 1 calc R . P G 1
H74B H 0.309923 0.179658 0.200020 0.107 Uiso 0.5 1 calc R . P G 1
H74C H 0.275056 0.120695 0.196432 0.107 Uiso 0.5 1 calc R . P G 2
H74D H 0.316161 0.181972 0.188909 0.107 Uiso 0.5 1 calc R . P G 2
Er1 Er 0.34138(2) 0.73073(2) 0.34102(2) 0.04742(7) Uani 1 1 d . . . . .
Er2 Er 0.15450(2) 0.25780(2) 0.13386(2) 0.04808(7) Uani 1 1 d . . . . .
N1 N 0.43548(17) 0.79828(17) 0.3877(2) 0.0527(10) Uani 1 1 d . . . . .
N2 N 0.41417(17) 0.65740(17) 0.32741(18) 0.0486(9) Uani 1 1 d . . . . .
N3 N 0.48418(19) 0.51991(18) 0.3962(2) 0.0554(10) Uani 1 1 d . . . . .
N4 N 0.06206(17) 0.18978(17) 0.07624(19) 0.0497(9) Uani 1 1 d . . . . .
N5 N 0.08023(17) 0.32258(17) 0.15476(19) 0.0505(9) Uani 1 1 d . . . . .
N6 N 0.0119(2) 0.46541(19) 0.1053(2) 0.0648(11) Uani 1 1 d . . . . .
O1 O 0.27181(14) 0.81863(15) 0.35174(18) 0.0628(9) Uani 1 1 d . . . . .
O2 O 0.22580(15) 0.18094(16) 0.11176(18) 0.0633(9) Uani 1 1 d . . . . .
Si1 Si 0.27522(8) 0.72562(9) 0.14215(8) 0.0809(5) Uani 1 1 d . . . . .
Si2 Si 0.24221(7) 0.60891(7) 0.39401(9) 0.0670(4) Uani 1 1 d . . . . .
Si3 Si 0.25769(8) 0.39321(8) 0.10926(9) 0.0755(5) Uani 1 1 d . . . . .
Si4 Si 0.2253(4) 0.2036(3) 0.3285(4) 0.0855(18) Uani 0.507(7) 1 d D U P D 1
Si4' Si 0.2161(4) 0.2359(5) 0.3316(4) 0.106(2) Uani 0.493(7) 1 d D . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.506(8) . ?
C2 H2 0.9800 . ?
C2 C3 1.512(8) . ?
C2 C4 1.516(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.392(6) . ?
C4 C9 1.396(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(7) . ?
C8 C9 1.411(6) . ?
C8 C10 1.519(7) . ?
C9 N1 1.449(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.520(8) . ?
C10 C12 1.492(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 . ?
C13 C14 1.525(6) . ?
C14 C15 1.398(6) . ?
C14 N1 1.328(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(6) . ?
C16 C17 1.521(6) . ?
C16 N2 1.327(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.514(6) . ?
C18 N2 1.472(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N3 1.451(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.486(7) . ?
C21 C22 1.362(7) . ?
C21 N3 1.384(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.398(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.351(7) . ?
C24 C25 1.486(7) . ?
C24 N3 1.395(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Er1 2.364(5) . ?
C26 Si1 1.834(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si1 1.857(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si1 1.877(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 Si1 1.879(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 Er1 2.376(4) . ?
C30 Si2 1.835(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si2 1.868(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 Si2 1.871(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si2 1.886(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 C35 1.487(15) . ?
C34 C35' 1.481(14) . ?
C34 O1 1.448(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.50(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.491(13) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C35' C36' 1.50(2) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C36' C37 1.483(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 O1 1.449(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.497(7) . ?
C39 H39 0.9800 . ?
C39 C40 1.521(7) . ?
C39 C41 1.530(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.401(7) . ?
C41 C46 1.401(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.358(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.359(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(7) . ?
C45 C46 1.400(6) . ?
C45 C47 1.523(6) . ?
C46 N4 1.436(5) . ?
C47 H47 0.9800 . ?
C47 C48 1.518(7) . ?
C47 C49 1.539(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.530(6) . ?
C51 C52 1.387(6) . ?
C51 N4 1.334(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.392(6) . ?
C53 C54 1.530(6) . ?
C53 N5 1.316(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.517(6) . ?
C55 N5 1.472(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 N6 1.447(6) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.472(7) . ?
C58 C59 1.352(7) . ?
C58 N6 1.383(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.397(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.356(7) . ?
C61 C62 1.488(7) . ?
C61 N6 1.372(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 Er2 2.382(4) . ?
C63 Si3 1.839(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 Si3 1.874(6) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 Si3 1.868(5) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 Si3 1.880(6) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 Er2 2.38(3) . ?
C67 Si4 1.801(12) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 Si4 1.862(12) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 Si4 1.873(13) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C70 Si4 1.839(10) . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C67' Er2 2.35(4) . ?
C67' Si4' 1.797(13) . ?
C68' H68D 0.9600 . ?
C68' H68E 0.9600 . ?
C68' H68F 0.9600 . ?
C68' Si4' 1.880(13) . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
C69' Si4' 1.843(11) . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C70' Si4' 1.865(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C71 H71D 0.9700 . ?
C71 C72 1.484(14) . ?
C71 C72' 1.505(13) . ?
C71 O2 1.450(5) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.50(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.516(15) . ?
C72' H72C 0.9700 . ?
C72' H72D 0.9700 . ?
C72' C73' 1.50(2) . ?
C73' H73C 0.9700 . ?
C73' H73D 0.9700 . ?
C73' C74 1.532(15) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C74 H74D 0.9700 . ?
C74 O2 1.454(5) . ?
Er1 N1 2.361(3) . ?
Er1 N2 2.325(3) . ?
Er1 O1 2.429(3) . ?
Er2 N4 2.351(3) . ?
Er2 N5 2.333(3) . ?
Er2 O2 2.425(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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.5 . . ?
C1 C2 C3 109.0(5) . . ?
C1 C2 C4 111.8(5) . . ?
C3 C2 H2 107.5 . . ?
C3 C2 C4 113.1(5) . . ?
C4 C2 H2 107.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 119.3(5) . . ?
C5 C4 C9 118.0(5) . . ?
C9 C4 C2 122.6(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.6(6) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C9 116.5(6) . . ?
C7 C8 C10 120.5(5) . . ?
C9 C8 C10 123.0(5) . . ?
C4 C9 C8 122.1(5) . . ?
C4 C9 N1 119.3(4) . . ?
C8 C9 N1 118.5(5) . . ?
C8 C10 H10 107.9 . . ?
C8 C10 C11 113.2(5) . . ?
C11 C10 H10 107.9 . . ?
C12 C10 C8 112.2(6) . . ?
C12 C10 H10 107.9 . . ?
C12 C10 C11 107.4(5) . . ?
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 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 115.1(4) . . ?
N1 C14 C13 120.9(4) . . ?
N1 C14 C15 124.0(4) . . ?
C14 C15 H15 114.7 . . ?
C16 C15 C14 130.6(4) . . ?
C16 C15 H15 114.7 . . ?
C15 C16 C17 114.6(4) . . ?
N2 C16 C15 122.8(4) . . ?
N2 C16 C17 122.6(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
N2 C18 C19 113.9(4) . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
N3 C19 C18 115.2(4) . . ?
N3 C19 H19A 108.5 . . ?
N3 C19 H19B 108.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 130.1(6) . . ?
C22 C21 N3 107.3(5) . . ?
N3 C21 C20 122.6(5) . . ?
C21 C22 H22 126.0 . . ?
C21 C22 C23 108.0(5) . . ?
C23 C22 H22 126.0 . . ?
C22 C23 H23 125.5 . . ?
C24 C23 C22 109.1(5) . . ?
C24 C23 H23 125.5 . . ?
C23 C24 C25 131.0(5) . . ?
C23 C24 N3 106.8(5) . . ?
N3 C24 C25 122.1(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 106.0 . . ?
Er1 C26 H26A 105.4 . . ?
Er1 C26 H26B 105.4 . . ?
Si1 C26 H26A 105.4 . . ?
Si1 C26 H26B 105.4 . . ?
Si1 C26 Er1 127.4(3) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H30A C30 H30B 105.9 . . ?
Er1 C30 H30A 105.2 . . ?
Er1 C30 H30B 105.2 . . ?
Si2 C30 H30A 105.2 . . ?
Si2 C30 H30B 105.2 . . ?
Si2 C30 Er1 128.5(2) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H34A C34 H34B 108.4 . . ?
H34C C34 H34D 108.9 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
C35' C34 H34C 110.8 . . ?
C35' C34 H34D 110.8 . . ?
O1 C34 H34A 110.1 . . ?
O1 C34 H34B 110.1 . . ?
O1 C34 H34C 110.8 . . ?
O1 C34 H34D 110.8 . . ?
O1 C34 C35 108.0(13) . . ?
O1 C34 C35' 104.7(12) . . ?
C34 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C34 C35 C36 105(2) . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 C35 102.7(18) . . ?
C37 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C34 C35' H35C 111.6 . . ?
C34 C35' H35D 111.6 . . ?
C34 C35' C36' 101.0(16) . . ?
H35C C35' H35D 109.4 . . ?
C36' C35' H35C 111.6 . . ?
C36' C35' H35D 111.6 . . ?
C35' C36' H36C 111.4 . . ?
C35' C36' H36D 111.4 . . ?
H36C C36' H36D 109.3 . . ?
C37 C36' C35' 101.8(18) . . ?
C37 C36' H36C 111.4 . . ?
C37 C36' H36D 111.4 . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
C36' C37 H37C 110.5 . . ?
C36' C37 H37D 110.5 . . ?
H37A C37 H37B 108.6 . . ?
H37C C37 H37D 108.7 . . ?
O1 C37 C36 106.5(13) . . ?
O1 C37 C36' 106.3(10) . . ?
O1 C37 H37A 110.4 . . ?
O1 C37 H37B 110.4 . . ?
O1 C37 H37C 110.5 . . ?
O1 C37 H37D 110.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C38 C39 H39 106.9 . . ?
C38 C39 C40 108.6(5) . . ?
C38 C39 C41 113.3(5) . . ?
C40 C39 H39 106.9 . . ?
C40 C39 C41 113.9(6) . . ?
C41 C39 H39 106.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C39 120.8(5) . . ?
C46 C41 C39 121.4(5) . . ?
C46 C41 C42 117.9(5) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(6) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 118.3(5) . . ?
C44 C45 C47 118.6(5) . . ?
C46 C45 C47 123.1(4) . . ?
C41 C46 N4 119.7(5) . . ?
C45 C46 C41 120.6(5) . . ?
C45 C46 N4 119.7(4) . . ?
C45 C47 H47 107.8 . . ?
C45 C47 C49 111.4(4) . . ?
C48 C47 C45 111.7(5) . . ?
C48 C47 H47 107.8 . . ?
C48 C47 C49 110.2(5) . . ?
C49 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C52 C51 C50 115.4(4) . . ?
N4 C51 C50 120.1(4) . . ?
N4 C51 C52 124.5(4) . . ?
C51 C52 H52 114.5 . . ?
C51 C52 C53 131.0(5) . . ?
C53 C52 H52 114.5 . . ?
C52 C53 C54 114.5(4) . . ?
N5 C53 C52 123.4(4) . . ?
N5 C53 C54 122.1(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
N5 C55 H55A 108.5 . . ?
N5 C55 H55B 108.5 . . ?
N5 C55 C56 114.9(4) . . ?
C55 C56 H56A 108.5 . . ?
C55 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
N6 C56 C55 114.9(4) . . ?
N6 C56 H56A 108.5 . . ?
N6 C56 H56B 108.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C59 C58 C57 130.3(6) . . ?
C59 C58 N6 106.5(6) . . ?
N6 C58 C57 123.2(6) . . ?
C58 C59 H59 125.8 . . ?
C58 C59 C60 108.4(6) . . ?
C60 C59 H59 125.8 . . ?
C59 C60 H60 125.7 . . ?
C61 C60 C59 108.6(6) . . ?
C61 C60 H60 125.7 . . ?
C60 C61 C62 130.3(6) . . ?
C60 C61 N6 106.5(5) . . ?
N6 C61 C62 123.2(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 106.4 . . ?
Er2 C63 H63A 106.2 . . ?
Er2 C63 H63B 106.2 . . ?
Si3 C63 H63A 106.2 . . ?
Si3 C63 H63B 106.2 . . ?
Si3 C63 Er2 124.6(2) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si3 C64 H64A 109.5 . . ?
Si3 C64 H64B 109.5 . . ?
Si3 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si3 C66 H66A 109.5 . . ?
Si3 C66 H66B 109.5 . . ?
Si3 C66 H66C 109.5 . . ?
H67A C67 H67B 105.5 . . ?
Er2 C67 H67A 104.2 . . ?
Er2 C67 H67B 104.2 . . ?
Si4 C67 H67A 104.2 . . ?
Si4 C67 H67B 104.2 . . ?
Si4 C67 Er2 132(2) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si4 C68 H68A 109.5 . . ?
Si4 C68 H68B 109.5 . . ?
Si4 C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si4 C69 H69A 109.5 . . ?
Si4 C69 H69B 109.5 . . ?
Si4 C69 H69C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si4 C70 H70A 109.5 . . ?
Si4 C70 H70B 109.5 . . ?
Si4 C70 H70C 109.5 . . ?
H67C C67' H67D 105.7 . . ?
Er2 C67' H67C 104.6 . . ?
Er2 C67' H67D 104.6 . . ?
Si4' C67' H67C 104.6 . . ?
Si4' C67' H67D 104.6 . . ?
Si4' C67' Er2 131(2) . . ?
H68D C68' H68E 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
Si4' C68' H68D 109.5 . . ?
Si4' C68' H68E 109.5 . . ?
Si4' C68' H68F 109.5 . . ?
H69D C69' H69E 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
Si4' C69' H69D 109.5 . . ?
Si4' C69' H69E 109.5 . . ?
Si4' C69' H69F 109.5 . . ?
H70D C70' H70E 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
Si4' C70' H70D 109.5 . . ?
Si4' C70' H70E 109.5 . . ?
Si4' C70' H70F 109.5 . . ?
H71A C71 H71B 108.8 . . ?
H71C C71 H71D 108.6 . . ?
C72 C71 H71A 110.8 . . ?
C72 C71 H71B 110.8 . . ?
C72' C71 H71C 110.4 . . ?
C72' C71 H71D 110.4 . . ?
O2 C71 H71A 110.8 . . ?
O2 C71 H71B 110.8 . . ?
O2 C71 H71C 110.4 . . ?
O2 C71 H71D 110.4 . . ?
O2 C71 C72 104.9(12) . . ?
O2 C71 C72' 106.4(13) . . ?
C71 C72 H72A 111.7 . . ?
C71 C72 H72B 111.7 . . ?
C71 C72 C73 100.5(18) . . ?
H72A C72 H72B 109.4 . . ?
C73 C72 H72A 111.7 . . ?
C73 C72 H72B 111.7 . . ?
C72 C73 H73A 111.0 . . ?
C72 C73 H73B 111.0 . . ?
C72 C73 C74 104(2) . . ?
H73A C73 H73B 109.0 . . ?
C74 C73 H73A 111.0 . . ?
C74 C73 H73B 111.0 . . ?
C71 C72' H72C 110.5 . . ?
C71 C72' H72D 110.5 . . ?
H72C C72' H72D 108.7 . . ?
C73' C72' C71 106(2) . . ?
C73' C72' H72C 110.5 . . ?
C73' C72' H72D 110.5 . . ?
C72' C73' H73C 111.3 . . ?
C72' C73' H73D 111.3 . . ?
C72' C73' C74 102(2) . . ?
H73C C73' H73D 109.2 . . ?
C74 C73' H73C 111.3 . . ?
C74 C73' H73D 111.3 . . ?
C73 C74 H74A 111.1 . . ?
C73 C74 H74B 111.1 . . ?
C73' C74 H74C 110.5 . . ?
C73' C74 H74D 110.5 . . ?
H74A C74 H74B 109.0 . . ?
H74C C74 H74D 108.7 . . ?
O2 C74 C73 103.5(12) . . ?
O2 C74 C73' 106.3(13) . . ?
O2 C74 H74A 111.1 . . ?
O2 C74 H74B 111.1 . . ?
O2 C74 H74C 110.5 . . ?
O2 C74 H74D 110.5 . . ?
C26 Er1 C30 109.09(18) . . ?
C26 Er1 O1 88.24(15) . . ?
C30 Er1 O1 87.59(13) . . ?
N1 Er1 C26 130.24(16) . . ?
N1 Er1 C30 120.57(14) . . ?
N1 Er1 O1 96.27(11) . . ?
N2 Er1 C26 92.25(15) . . ?
N2 Er1 C30 98.76(14) . . ?
N2 Er1 N1 78.16(12) . . ?
N2 Er1 O1 173.08(11) . . ?
C63 Er2 O2 86.97(13) . . ?
C67 Er2 C63 113.7(8) . . ?
C67 Er2 O2 84.7(7) . . ?
C67' Er2 C63 109.2(9) . . ?
C67' Er2 O2 92.0(8) . . ?
N4 Er2 C63 121.29(14) . . ?
N4 Er2 C67 125.0(8) . . ?
N4 Er2 C67' 129.1(9) . . ?
N4 Er2 O2 96.15(12) . . ?
N5 Er2 C63 97.66(14) . . ?
N5 Er2 C67 95.9(7) . . ?
N5 Er2 C67' 89.1(8) . . ?
N5 Er2 N4 79.10(12) . . ?
N5 Er2 O2 174.61(11) . . ?
C9 N1 Er1 113.9(3) . . ?
C14 N1 C9 117.5(4) . . ?
C14 N1 Er1 128.5(3) . . ?
C16 N2 C18 119.3(4) . . ?
C16 N2 Er1 128.4(3) . . ?
C18 N2 Er1 110.6(3) . . ?
C21 N3 C19 125.9(4) . . ?
C21 N3 C24 108.8(4) . . ?
C24 N3 C19 125.3(4) . . ?
C46 N4 Er2 113.8(3) . . ?
C51 N4 C46 118.4(4) . . ?
C51 N4 Er2 127.8(3) . . ?
C53 N5 C55 119.9(4) . . ?
C53 N5 Er2 127.7(3) . . ?
C55 N5 Er2 110.9(3) . . ?
C58 N6 C56 125.0(5) . . ?
C61 N6 C56 124.9(5) . . ?
C61 N6 C58 110.0(5) . . ?
C34 O1 C37 107.3(4) . . ?
C34 O1 Er1 128.0(3) . . ?
C37 O1 Er1 122.8(3) . . ?
C71 O2 C74 109.4(4) . . ?
C71 O2 Er2 121.0(3) . . ?
C74 O2 Er2 128.4(3) . . ?
C26 Si1 C27 115.0(3) . . ?
C26 Si1 C28 111.9(3) . . ?
C26 Si1 C29 109.3(3) . . ?
C27 Si1 C28 106.3(3) . . ?
C27 Si1 C29 107.5(3) . . ?
C28 Si1 C29 106.3(3) . . ?
C30 Si2 C31 112.1(2) . . ?
C30 Si2 C32 111.0(2) . . ?
C30 Si2 C33 113.6(2) . . ?
C31 Si2 C32 108.2(3) . . ?
C31 Si2 C33 106.1(3) . . ?
C32 Si2 C33 105.5(3) . . ?
C63 Si3 C64 110.2(2) . . ?
C63 Si3 C65 111.7(2) . . ?
C63 Si3 C66 114.2(3) . . ?
C64 Si3 C66 106.3(3) . . ?
C65 Si3 C64 107.2(3) . . ?
C65 Si3 C66 106.9(3) . . ?
C67 Si4 C68 111.3(15) . . ?
C67 Si4 C69 113.9(19) . . ?
C67 Si4 C70 106.9(12) . . ?
C68 Si4 C69 108.1(9) . . ?
C70 Si4 C68 109.0(7) . . ?
C70 Si4 C69 107.5(7) . . ?
C67' Si4' C68' 114.2(19) . . ?
C67' Si4' C69' 105.0(13) . . ?
C67' Si4' C70' 118.4(18) . . ?
C69' Si4' C68' 105.0(8) . . ?
C69' Si4' C70' 107.1(7) . . ?
C70' Si4' C68' 106.2(9) . . ?

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

data_8a
_database_code_depnum_ccdc_archive 'CCDC 1568361'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C83 H129 N9 S3 Si2 Y2'
_chemical_formula_sum            'C83 H129 N9 S3 Si2 Y2'
_chemical_formula_weight         1583.12
_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'
S S 0.1246 0.1234 '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                   25.5309(16)
_cell_length_b                   13.4806(9)
_cell_length_c                   27.6008(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.8570(10)
_cell_angle_gamma                90
_cell_volume                     9477.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.7738
_exptl_absorpt_correction_T_min  0.7463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4988
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            21515
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.479
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12858
_reflns_number_total             21515
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.080
_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     922
_refine_ls_number_reflns         21515
_refine_ls_number_restraints     1997
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.109
_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)+(0.1115P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H17A-H18B
 1.9 with sigma of 0.02
3. Rigid bond restraints
 Si1, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Si1, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Si1 \\sim C27: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Si1 \\sim C28: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Si1 \\sim C29: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(Si1) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
5.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C36(H36), C43(H43), C61(H61), C68(H68)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B), C30(H30A,H30B), C51(H51A,
 H51B), C52(H52A,H52B), C76(H76A,H76B), C77(H77A,H77B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C22(H22), C23(H23), C38(H38), C39(H39),
 C40(H40), C48(H48), C55(H55), C56(H56), C63(H63), C64(H64), C65(H65), C80(H80),
  C81(H81)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C75(H75A,H75B,H75C), C78(H78A,H78B,H78C), C83(H83A,H83B,
 H83C)
;
_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 -0.0002(2) 0.2168(4) 0.9383(2) 0.0907(17) Uani 1 1 d . U . . .
H1A H 0.027800 0.170408 0.945303 0.136 Uiso 1 1 calc GR . . . .
H1B H -0.017019 0.202490 0.906885 0.136 Uiso 1 1 calc GR . . . .
H1C H -0.025346 0.211399 0.962475 0.136 Uiso 1 1 calc GR . . . .
C2 C -0.0234(3) 0.3939(5) 0.9328(2) 0.0989(18) Uani 1 1 d . U . . .
H2A H -0.047304 0.382339 0.957609 0.148 Uiso 1 1 calc GR . . . .
H2B H -0.041591 0.385557 0.901433 0.148 Uiso 1 1 calc GR . . . .
H2C H -0.009932 0.460247 0.935676 0.148 Uiso 1 1 calc GR . . . .
C3 C 0.0217(2) 0.3204(4) 0.9385(2) 0.0679(12) Uani 1 1 d . U . . .
H3 H 0.042400 0.327166 0.910034 0.081 Uiso 1 1 calc R . . . .
C4 C 0.05716(19) 0.3443(3) 0.98292(18) 0.0568(10) Uani 1 1 d . U . . .
C5 C 0.0410(2) 0.3228(4) 1.02876(19) 0.0675(12) Uani 1 1 d . U . . .
H5 H 0.008595 0.292482 1.031654 0.081 Uiso 1 1 calc R . . . .
C6 C 0.0718(2) 0.3455(4) 1.0699(2) 0.0706(12) Uani 1 1 d . U . . .
H6 H 0.060367 0.329349 1.100182 0.085 Uiso 1 1 calc R . . . .
C7 C 0.1192(2) 0.3915(4) 1.06699(18) 0.0663(12) Uani 1 1 d . U . . .
H7 H 0.138761 0.409187 1.095299 0.080 Uiso 1 1 calc R . . . .
C8 C 0.13836(18) 0.4120(4) 1.02214(17) 0.0574(10) Uani 1 1 d . U . . .
C9 C 0.10742(17) 0.3883(3) 0.98037(16) 0.0506(9) Uani 1 1 d . U . . .
C10 C 0.1913(2) 0.4647(4) 1.02014(19) 0.0684(12) Uani 1 1 d . U . . .
H10 H 0.202916 0.455686 0.987306 0.082 Uiso 1 1 calc R . . . .
C11 C 0.2336(2) 0.4224(5) 1.0554(2) 0.0953(18) Uani 1 1 d . U . . .
H11A H 0.227090 0.442340 1.087799 0.143 Uiso 1 1 calc GR . . . .
H11B H 0.267221 0.446663 1.047287 0.143 Uiso 1 1 calc GR . . . .
H11C H 0.233137 0.351277 1.053294 0.143 Uiso 1 1 calc GR . . . .
C12 C 0.1877(3) 0.5738(6) 1.0291(3) 0.133(2) Uani 1 1 d . U . . .
H12A H 0.159291 0.601204 1.008841 0.200 Uiso 1 1 calc GR . . . .
H12B H 0.220025 0.605045 1.021602 0.200 Uiso 1 1 calc GR . . . .
H12C H 0.181665 0.585350 1.062575 0.200 Uiso 1 1 calc GR . . . .
C13 C 0.0853(2) 0.5689(4) 0.92806(19) 0.0727(14) Uani 1 1 d . U . . .
H13A H 0.070454 0.549747 0.957714 0.109 Uiso 1 1 calc GR . . . .
H13B H 0.058035 0.593648 0.905610 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.111076 0.619776 0.934734 0.109 Uiso 1 1 calc GR . . . .
C14 C 0.11097(17) 0.4799(3) 0.90621(16) 0.0480(9) Uani 1 1 d . U . . .
C15 C 0.11576(17) 0.4817(3) 0.85558(16) 0.0542(10) Uani 1 1 d . U . . .
H15 H 0.122100 0.543592 0.842233 0.065 Uiso 1 1 calc R . . . .
C16 C 0.11215(17) 0.4017(4) 0.82270(16) 0.0547(11) Uani 1 1 d . U . . .
C17 C 0.0985(2) 0.4286(5) 0.77071(18) 0.0813(16) Uani 1 1 d . U . . .
H17A H 0.082967 0.372461 0.753907 0.122 Uiso 1 1 calc DGR . . . .
H17B H 0.129791 0.447890 0.755668 0.122 Uiso 1 1 calc GR . . . .
H17C H 0.074072 0.482838 0.769239 0.122 Uiso 1 1 calc GR . . . .
C18 C 0.10914(19) 0.2271(4) 0.80326(19) 0.0678(12) Uani 1 1 d . U . . .
H18A H 0.133426 0.173174 0.811017 0.081 Uiso 1 1 calc R . . . .
H18B H 0.114440 0.248853 0.770450 0.081 Uiso 1 1 calc DR . . . .
C19 C 0.0531(2) 0.1888(4) 0.8052(2) 0.0743(13) Uani 1 1 d . U . . .
H19A H 0.048307 0.162362 0.837295 0.089 Uiso 1 1 calc R . . . .
H19B H 0.028641 0.243163 0.799324 0.089 Uiso 1 1 calc R . . . .
C20 C 0.0812(3) -0.0246(5) 0.8198(3) 0.131(2) Uani 1 1 d . U . . .
H20A H 0.115060 0.003910 0.828014 0.196 Uiso 1 1 calc GR . . . .
H20B H 0.084531 -0.095235 0.816770 0.196 Uiso 1 1 calc GR . . . .
H20C H 0.058101 -0.009745 0.844918 0.196 Uiso 1 1 calc GR . . . .
C21 C 0.0592(3) 0.0175(5) 0.7731(3) 0.0946(16) Uani 1 1 d . U . . .
C22 C 0.0500(3) -0.0272(6) 0.7293(3) 0.1047(17) Uani 1 1 d . U . . .
H22 H 0.058050 -0.092327 0.721559 0.126 Uiso 1 1 calc R . . . .
C23 C 0.0263(3) 0.0431(6) 0.6981(3) 0.1067(18) Uani 1 1 d . U . . .
H23 H 0.015113 0.032086 0.665764 0.128 Uiso 1 1 calc R . . . .
C24 C 0.0220(2) 0.1294(5) 0.7218(2) 0.0887(15) Uani 1 1 d . U . . .
C25 C 0.0004(3) 0.2233(6) 0.7037(3) 0.119(2) Uani 1 1 d . U . . .
H25A H -0.021741 0.250935 0.726993 0.178 Uiso 1 1 calc GR . . . .
H25B H -0.019829 0.212364 0.673558 0.178 Uiso 1 1 calc GR . . . .
H25C H 0.028529 0.268545 0.698504 0.178 Uiso 1 1 calc GR . . . .
C26 C 0.2483(2) 0.5736(3) 0.82574(18) 0.0630(12) Uani 1 1 d . U . . .
H26A H 0.219588 0.541636 0.806988 0.076 Uiso 1 1 calc R . . . .
H26B H 0.278284 0.574217 0.805912 0.076 Uiso 1 1 calc R . . . .
C27 C 0.1635(3) 0.7295(5) 0.8035(3) 0.1204(11) Uani 1 1 d . U . . .
H27A H 0.143810 0.776219 0.821224 0.181 Uiso 1 1 calc GR . . . .
H27B H 0.144309 0.668383 0.799999 0.181 Uiso 1 1 calc GR . . . .
H27C H 0.169039 0.755951 0.771942 0.181 Uiso 1 1 calc GR . . . .
C28 C 0.2403(3) 0.7365(5) 0.9043(3) 0.1288(11) Uani 1 1 d . U . . .
H28A H 0.273442 0.709845 0.916548 0.193 Uiso 1 1 calc GR . . . .
H28B H 0.212689 0.708069 0.921797 0.193 Uiso 1 1 calc GR . . . .
H28C H 0.240431 0.807226 0.908521 0.193 Uiso 1 1 calc GR . . . .
C29 C 0.2712(3) 0.7901(4) 0.8060(3) 0.1092(11) Uani 1 1 d . U . . .
H29A H 0.251359 0.847442 0.795215 0.164 Uiso 1 1 calc GR . . . .
H29B H 0.284115 0.756856 0.778422 0.164 Uiso 1 1 calc GR . . . .
H29C H 0.300171 0.810182 0.827671 0.164 Uiso 1 1 calc GR . . . .
C30 C 0.2475(2) 0.1624(3) 0.79019(16) 0.0552(11) Uani 1 1 d . U . . .
H30A H 0.218680 0.135116 0.807073 0.066 Uiso 1 1 calc R . . . .
H30B H 0.279075 0.126787 0.801400 0.066 Uiso 1 1 calc R . . . .
C31 C 0.1824(2) 0.2175(5) 0.69463(19) 0.0879(17) Uani 1 1 d . U . . .
H31A H 0.185372 0.283298 0.707859 0.132 Uiso 1 1 calc GR . . . .
H31B H 0.148718 0.190405 0.700764 0.132 Uiso 1 1 calc GR . . . .
H31C H 0.185974 0.220009 0.660249 0.132 Uiso 1 1 calc GR . . . .
C32 C 0.2150(3) 0.0066(5) 0.7159(3) 0.124(2) Uani 1 1 d . U . . .
H32A H 0.185581 -0.006816 0.734805 0.186 Uiso 1 1 calc GR . . . .
H32B H 0.243901 -0.035257 0.726773 0.186 Uiso 1 1 calc GR . . . .
H32C H 0.205475 -0.006517 0.682295 0.186 Uiso 1 1 calc GR . . . .
C33 C 0.2959(3) 0.1621(5) 0.6928(2) 0.097(2) Uani 1 1 d . U . . .
H33A H 0.287992 0.165846 0.658347 0.146 Uiso 1 1 calc GR . . . .
H33B H 0.320245 0.109012 0.699970 0.146 Uiso 1 1 calc GR . . . .
H33C H 0.311109 0.223589 0.704231 0.146 Uiso 1 1 calc GR . . . .
C34 C 0.4880(3) 0.6606(7) 0.8520(3) 0.139(3) Uani 1 1 d . U . . .
H34A H 0.496838 0.727369 0.843613 0.209 Uiso 1 1 calc GR . . . .
H34B H 0.502528 0.615345 0.829657 0.209 Uiso 1 1 calc GR . . . .
H34C H 0.502117 0.646314 0.884377 0.209 Uiso 1 1 calc GR . . . .
C35 C 0.4068(3) 0.7268(6) 0.8773(3) 0.124(2) Uani 1 1 d . U . . .
H35A H 0.411252 0.789721 0.861813 0.186 Uiso 1 1 calc GR . . . .
H35B H 0.423459 0.728520 0.909536 0.186 Uiso 1 1 calc GR . . . .
H35C H 0.370011 0.713493 0.879026 0.186 Uiso 1 1 calc GR . . . .
C36 C 0.4303(2) 0.6495(4) 0.8496(2) 0.0741(13) Uani 1 1 d . U . . .
H36 H 0.423532 0.587317 0.866377 0.089 Uiso 1 1 calc R . . . .
C37 C 0.4054(2) 0.6376(4) 0.79875(19) 0.0681(12) Uani 1 1 d . U . . .
C38 C 0.4040(3) 0.7171(4) 0.7684(2) 0.0876(14) Uani 1 1 d . U . . .
H38 H 0.419400 0.776381 0.779086 0.105 Uiso 1 1 calc R . . . .
C39 C 0.3802(3) 0.7120(5) 0.7220(2) 0.0965(15) Uani 1 1 d . U . . .
H39 H 0.379322 0.767378 0.701896 0.116 Uiso 1 1 calc R . . . .
C40 C 0.3579(3) 0.6239(5) 0.7059(2) 0.0948(15) Uani 1 1 d . U . . .
H40 H 0.341096 0.620888 0.674988 0.114 Uiso 1 1 calc R . . . .
C41 C 0.3599(2) 0.5390(4) 0.73515(19) 0.0758(12) Uani 1 1 d . U . . .
C42 C 0.3836(2) 0.5474(4) 0.78159(18) 0.0656(11) Uani 1 1 d . U . . .
C43 C 0.3367(2) 0.4452(4) 0.71316(19) 0.0782(13) Uani 1 1 d . U . . .
H43 H 0.340679 0.393252 0.737963 0.094 Uiso 1 1 calc R . . . .
C44 C 0.3668(3) 0.4106(5) 0.6691(2) 0.106(2) Uani 1 1 d . U . . .
H44A H 0.363474 0.459846 0.643943 0.158 Uiso 1 1 calc GR . . . .
H44B H 0.352339 0.348975 0.656964 0.158 Uiso 1 1 calc GR . . . .
H44C H 0.403242 0.401543 0.679099 0.158 Uiso 1 1 calc GR . . . .
C45 C 0.2779(3) 0.4549(5) 0.6985(2) 0.105(2) Uani 1 1 d . U . . .
H45A H 0.259707 0.475478 0.726141 0.157 Uiso 1 1 calc GR . . . .
H45B H 0.264462 0.392011 0.687133 0.157 Uiso 1 1 calc GR . . . .
H45C H 0.272788 0.503341 0.673149 0.157 Uiso 1 1 calc GR . . . .
C46 C 0.4710(2) 0.4224(4) 0.7760(2) 0.0784(15) Uani 1 1 d . U . . .
H46A H 0.450566 0.417663 0.745613 0.118 Uiso 1 1 calc GR . . . .
H46B H 0.495736 0.368768 0.778720 0.118 Uiso 1 1 calc GR . . . .
H46C H 0.489419 0.484436 0.777638 0.118 Uiso 1 1 calc GR . . . .
C47 C 0.4348(2) 0.4164(4) 0.81742(17) 0.0581(10) Uani 1 1 d . U . . .
C48 C 0.45286(18) 0.3650(4) 0.85862(18) 0.0577(11) Uani 1 1 d . U . . .
H48 H 0.469042 0.304097 0.854501 0.069 Uiso 1 1 calc R . . . .
C49 C 0.44831(19) 0.3992(4) 0.90645(17) 0.0574(10) Uani 1 1 d . U . . .
C50 C 0.4991(2) 0.3917(5) 0.9392(2) 0.0853(16) Uani 1 1 d . U . . .
H50A H 0.515169 0.455985 0.942303 0.128 Uiso 1 1 calc GR . . . .
H50B H 0.522765 0.346411 0.925089 0.128 Uiso 1 1 calc GR . . . .
H50C H 0.491132 0.368116 0.970675 0.128 Uiso 1 1 calc GR . . . .
C51 C 0.4081(2) 0.4872(4) 0.96779(18) 0.0690(12) Uani 1 1 d . U . . .
H51A H 0.425295 0.550590 0.964163 0.083 Uiso 1 1 calc R . . . .
H51B H 0.429610 0.448195 0.990974 0.083 Uiso 1 1 calc R . . . .
C52 C 0.3553(2) 0.5046(4) 0.98784(18) 0.0748(13) Uani 1 1 d . U . . .
H52A H 0.334816 0.549005 0.966411 0.090 Uiso 1 1 calc R . . . .
H52B H 0.336586 0.442104 0.988964 0.090 Uiso 1 1 calc R . . . .
C53 C 0.3490(3) 0.7264(6) 1.0100(3) 0.132(2) Uani 1 1 d . U . . .
H53A H 0.374835 0.720171 0.986403 0.199 Uiso 1 1 calc GR . . . .
H53B H 0.352067 0.790462 1.025059 0.199 Uiso 1 1 calc GR . . . .
H53C H 0.314569 0.719195 0.994147 0.199 Uiso 1 1 calc GR . . . .
C54 C 0.3577(3) 0.6472(5) 1.0478(2) 0.0959(15) Uani 1 1 d . U . . .
C55 C 0.3636(3) 0.6522(6) 1.0965(3) 0.1075(18) Uani 1 1 d . U . . .
H55 H 0.361596 0.710072 1.114558 0.129 Uiso 1 1 calc R . . . .
C56 C 0.3729(3) 0.5613(6) 1.1153(2) 0.1071(18) Uani 1 1 d . U . . .
H56 H 0.379690 0.547163 1.148097 0.129 Uiso 1 1 calc R . . . .
C57 C 0.3707(2) 0.4938(5) 1.0789(2) 0.0850(14) Uani 1 1 d . U . . .
C58 C 0.3752(3) 0.3863(6) 1.0794(2) 0.1053(19) Uani 1 1 d . U . . .
H58A H 0.380892 0.363733 1.112366 0.158 Uiso 1 1 calc GR . . . .
H58B H 0.404236 0.366618 1.061284 0.158 Uiso 1 1 calc GR . . . .
H58C H 0.343429 0.357618 1.065072 0.158 Uiso 1 1 calc GR . . . .
C59 C 0.3940(2) 0.1039(5) 1.0073(2) 0.0953(17) Uani 1 1 d . U . . .
H59A H 0.362027 0.101800 0.986988 0.143 Uiso 1 1 calc GR . . . .
H59B H 0.386716 0.126544 1.039129 0.143 Uiso 1 1 calc GR . . . .
H59C H 0.409133 0.038709 1.009579 0.143 Uiso 1 1 calc GR . . . .
C60 C 0.4766(3) 0.1963(6) 1.0239(2) 0.108(2) Uani 1 1 d . U . . .
H60A H 0.488130 0.135726 1.039569 0.163 Uiso 1 1 calc GR . . . .
H60B H 0.464361 0.241175 1.047696 0.163 Uiso 1 1 calc GR . . . .
H60C H 0.505418 0.226004 1.008593 0.163 Uiso 1 1 calc GR . . . .
C61 C 0.4321(2) 0.1740(4) 0.9857(2) 0.0745(13) Uani 1 1 d . U . . .
H61 H 0.413278 0.236415 0.979072 0.089 Uiso 1 1 calc R . . . .
C62 C 0.4517(2) 0.1390(4) 0.9380(2) 0.0689(11) Uani 1 1 d . U . . .
C63 C 0.5025(2) 0.1015(5) 0.9366(2) 0.0866(14) Uani 1 1 d . U . . .
H63 H 0.523739 0.096761 0.965234 0.104 Uiso 1 1 calc R . . . .
C64 C 0.5216(2) 0.0718(5) 0.8941(2) 0.0901(14) Uani 1 1 d . U . . .
H64 H 0.555854 0.048332 0.894079 0.108 Uiso 1 1 calc R . . . .
C65 C 0.4911(2) 0.0758(4) 0.8515(2) 0.0823(14) Uani 1 1 d . U . . .
H65 H 0.505098 0.055104 0.822998 0.099 Uiso 1 1 calc R . . . .
C66 C 0.43968(19) 0.1101(4) 0.84976(19) 0.0625(11) Uani 1 1 d . U . . .
C67 C 0.42008(19) 0.1432(3) 0.89364(18) 0.0568(10) Uani 1 1 d . U . . .
C68 C 0.4063(2) 0.1073(4) 0.80241(19) 0.0685(12) Uani 1 1 d . U . . .
H68 H 0.372173 0.137348 0.807612 0.082 Uiso 1 1 calc R . . . .
C69 C 0.3972(3) 0.0005(4) 0.7843(2) 0.0960(18) Uani 1 1 d . U . . .
H69A H 0.430336 -0.033224 0.783963 0.144 Uiso 1 1 calc GR . . . .
H69B H 0.380595 0.001638 0.752080 0.144 Uiso 1 1 calc GR . . . .
H69C H 0.375119 -0.033740 0.805609 0.144 Uiso 1 1 calc GR . . . .
C70 C 0.4316(3) 0.1653(4) 0.7628(2) 0.0875(16) Uani 1 1 d . U . . .
H70A H 0.437946 0.232265 0.773485 0.131 Uiso 1 1 calc GR . . . .
H70B H 0.408611 0.165476 0.733859 0.131 Uiso 1 1 calc GR . . . .
H70C H 0.464324 0.134627 0.756172 0.131 Uiso 1 1 calc GR . . . .
C71 C 0.3374(2) 0.0137(3) 0.9038(2) 0.0677(13) Uani 1 1 d . U . . .
H71A H 0.374349 0.000130 0.903782 0.102 Uiso 1 1 calc GR . . . .
H71B H 0.319749 -0.013846 0.875084 0.102 Uiso 1 1 calc GR . . . .
H71C H 0.323734 -0.015689 0.932003 0.102 Uiso 1 1 calc GR . . . .
C72 C 0.32876(18) 0.1242(3) 0.90464(16) 0.0475(9) Uani 1 1 d . U . . .
C73 C 0.28139(16) 0.1673(3) 0.91831(14) 0.0397(9) Uani 1 1 d . U . . .
C74 C 0.23114(17) 0.1244(3) 0.91609(15) 0.0434(9) Uani 1 1 d . U . . .
C75 C 0.22214(19) 0.0157(3) 0.90213(18) 0.0595(12) Uani 1 1 d . U . . .
H75A H 0.228570 -0.025359 0.930328 0.089 Uiso 1 1 calc GR . . . .
H75B H 0.245652 -0.002783 0.877950 0.089 Uiso 1 1 calc GR . . . .
H75C H 0.186536 0.006908 0.889337 0.089 Uiso 1 1 calc GR . . . .
C76 C 0.13949(19) 0.1441(3) 0.93426(18) 0.0569(10) Uani 1 1 d . U . . .
H76A H 0.132305 0.084624 0.915178 0.068 Uiso 1 1 calc R . . . .
H76B H 0.112282 0.192105 0.925147 0.068 Uiso 1 1 calc R . . . .
C77 C 0.1370(2) 0.1190(4) 0.98767(19) 0.0707(12) Uani 1 1 d . U . . .
H77A H 0.148159 0.176697 1.006671 0.085 Uiso 1 1 calc R . . . .
H77B H 0.100706 0.105828 0.993917 0.085 Uiso 1 1 calc R . . . .
C78 C 0.1045(3) -0.0941(5) 0.9705(3) 0.121(2) Uani 1 1 d . U . . .
H78A H 0.104248 -0.076703 0.936722 0.182 Uiso 1 1 calc GR . . . .
H78B H 0.076555 -0.059882 0.985052 0.182 Uiso 1 1 calc GR . . . .
H78C H 0.099658 -0.164349 0.973526 0.182 Uiso 1 1 calc GR . . . .
C79 C 0.1551(3) -0.0653(5) 0.9952(2) 0.0956(15) Uani 1 1 d . U . . .
C80 C 0.1967(3) -0.1181(5) 1.0144(3) 0.1010(17) Uani 1 1 d . U . . .
H80 H 0.198836 -0.186915 1.013794 0.121 Uiso 1 1 calc R . . . .
C81 C 0.2338(3) -0.0594(6) 1.0341(3) 0.1090(18) Uani 1 1 d . U . . .
H81 H 0.265388 -0.080657 1.049429 0.131 Uiso 1 1 calc R . . . .
C82 C 0.2181(3) 0.0398(5) 1.0284(2) 0.0828(14) Uani 1 1 d . U . . .
C83 C 0.2425(3) 0.1320(5) 1.0457(2) 0.0977(19) Uani 1 1 d . U . . .
H83A H 0.244393 0.177282 1.019049 0.146 Uiso 1 1 calc GR . . . .
H83B H 0.277279 0.118562 1.059596 0.146 Uiso 1 1 calc GR . . . .
H83C H 0.221960 0.160986 1.069942 0.146 Uiso 1 1 calc GR . . . .
N1 N 0.12674(12) 0.4032(2) 0.93326(12) 0.0417(8) Uani 1 1 d . . . . .
N2 N 0.12116(14) 0.3099(3) 0.83700(13) 0.0523(9) Uani 1 1 d . . . . .
N3 N 0.04239(16) 0.1116(4) 0.76898(17) 0.0730(12) Uani 1 1 d . . . . .
N4 N 0.38739(14) 0.4633(3) 0.81422(12) 0.0473(9) Uani 1 1 d . . . . .
N5 N 0.40486(13) 0.4363(3) 0.92120(12) 0.0457(8) Uani 1 1 d . . . . .
N6 N 0.36083(16) 0.5475(4) 1.03663(16) 0.0713(12) Uani 1 1 d . . . . .
N7 N 0.36817(13) 0.1850(2) 0.89359(12) 0.0424(8) Uani 1 1 d . . . . .
N8 N 0.18994(13) 0.1842(2) 0.92254(12) 0.0440(8) Uani 1 1 d . . . . .
N9 N 0.1687(2) 0.0344(3) 1.00466(17) 0.0773(14) Uani 1 1 d . . . . .
S1 S 0.26496(4) 0.49866(7) 0.87949(4) 0.0418(2) Uani 1 1 d . . . . .
S2 S 0.25568(4) 0.29394(8) 0.80742(4) 0.0425(2) Uani 1 1 d . . . . .
S3 S 0.28633(4) 0.29289(7) 0.94050(3) 0.0346(2) Uani 1 1 d . . . . .
Si1 Si 0.22899(8) 0.70586(12) 0.83749(8) 0.1027(6) Uani 1 1 d . U . . .
Si2 Si 0.23453(6) 0.13853(10) 0.72346(5) 0.0643(4) Uani 1 1 d . . . . .
Y1 Y 0.19565(2) 0.34187(3) 0.88792(2) 0.03513(11) Uani 1 1 d . . . . .
Y2 Y 0.34431(2) 0.35497(3) 0.86757(2) 0.03478(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.504(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.519(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.510(7) . ?
C4 C5 1.388(7) . ?
C4 C9 1.420(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(6) . ?
C8 C9 1.390(6) . ?
C8 C10 1.530(7) . ?
C9 N1 1.435(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.514(7) . ?
C10 C12 1.496(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 . ?
C13 C14 1.512(6) . ?
C14 C15 1.411(6) . ?
C14 N1 1.322(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.409(6) . ?
C16 C17 1.498(6) . ?
C16 N2 1.315(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.524(7) . ?
C18 N2 1.472(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N3 1.457(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.485(9) . ?
C21 C22 1.356(8) . ?
C21 N3 1.343(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.342(9) . ?
C24 C25 1.457(9) . ?
C24 N3 1.389(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 S1 1.821(5) . ?
C26 Si1 1.884(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 Si1 1.889(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 Si1 1.894(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 Si1 1.825(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 S2 1.844(4) . ?
C30 Si2 1.877(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 Si2 1.843(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 Si2 1.855(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 Si2 1.857(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C36 1.477(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.448(8) . ?
C36 H36 0.9800 . ?
C36 C37 1.509(7) . ?
C37 C38 1.360(7) . ?
C37 C42 1.406(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.400(7) . ?
C41 C42 1.384(7) . ?
C41 C43 1.507(7) . ?
C42 N4 1.447(6) . ?
C43 H43 0.9800 . ?
C43 C44 1.554(8) . ?
C43 C45 1.533(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C47 1.518(6) . ?
C47 C48 1.384(6) . ?
C47 N4 1.363(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.410(6) . ?
C49 C50 1.533(7) . ?
C49 N5 1.307(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.508(7) . ?
C51 N5 1.455(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 N6 1.464(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.500(10) . ?
C54 C55 1.342(9) . ?
C54 N6 1.382(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.345(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.355(8) . ?
C57 C58 1.453(9) . ?
C57 N6 1.381(8) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C61 1.506(8) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C61 1.529(8) . ?
C61 H61 0.9800 . ?
C61 C62 1.514(7) . ?
C62 C63 1.395(7) . ?
C62 C67 1.423(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.359(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.367(8) . ?
C65 H65 0.9300 . ?
C65 C66 1.389(6) . ?
C66 C67 1.414(6) . ?
C66 C68 1.512(7) . ?
C67 N7 1.440(5) . ?
C68 H68 0.9800 . ?
C68 C69 1.537(7) . ?
C68 C70 1.522(7) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C72 1.507(6) . ?
C72 C73 1.415(6) . ?
C72 N7 1.348(5) . ?
C73 C74 1.405(6) . ?
C73 S3 1.802(4) . ?
C74 C75 1.529(6) . ?
C74 N8 1.346(5) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.518(7) . ?
C76 N8 1.453(5) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 N9 1.458(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 C79 1.471(9) . ?
C79 C80 1.356(9) . ?
C79 N9 1.409(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.323(9) . ?
C81 H81 0.9300 . ?
C81 C82 1.402(9) . ?
C82 C83 1.456(9) . ?
C82 N9 1.383(8) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
N1 Y1 2.375(3) . ?
N2 Y1 2.328(3) . ?
N4 Y2 2.394(3) . ?
N5 Y2 2.340(3) . ?
N7 Y2 2.466(3) . ?
N8 Y1 2.340(3) . ?
S1 Y1 2.7765(11) . ?
S1 Y2 2.8380(11) . ?
S2 Y1 2.8568(10) . ?
S2 Y2 2.8368(11) . ?
S3 Y1 2.7295(10) . ?
S3 Y2 2.7101(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 C2 109.1(5) . . ?
C1 C3 H3 107.7 . . ?
C1 C3 C4 113.7(5) . . ?
C2 C3 H3 107.7 . . ?
C4 C3 C2 110.8(4) . . ?
C4 C3 H3 107.7 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 C9 117.3(5) . . ?
C9 C4 C3 122.9(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 118.6(5) . . ?
C7 C8 C10 119.3(5) . . ?
C9 C8 C10 122.0(4) . . ?
C4 C9 N1 118.0(4) . . ?
C8 C9 C4 121.3(4) . . ?
C8 C9 N1 120.5(4) . . ?
C8 C10 H10 107.4 . . ?
C11 C10 C8 113.3(5) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 C8 112.8(5) . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 108.2(5) . . ?
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 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 116.7(4) . . ?
N1 C14 C13 121.3(4) . . ?
N1 C14 C15 122.0(4) . . ?
C14 C15 H15 115.9 . . ?
C16 C15 C14 128.2(4) . . ?
C16 C15 H15 115.9 . . ?
C15 C16 C17 115.6(5) . . ?
N2 C16 C15 121.7(4) . . ?
N2 C16 C17 122.7(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
N2 C18 C19 113.0(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N3 C19 C18 110.6(4) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 129.6(7) . . ?
N3 C21 C20 122.3(6) . . ?
N3 C21 C22 108.0(7) . . ?
C21 C22 H22 126.5 . . ?
C21 C22 C23 106.9(7) . . ?
C23 C22 H22 126.5 . . ?
C22 C23 H23 125.2 . . ?
C24 C23 C22 109.5(7) . . ?
C24 C23 H23 125.2 . . ?
C23 C24 C25 128.8(7) . . ?
C23 C24 N3 105.7(7) . . ?
N3 C24 C25 125.5(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 107.4 . . ?
S1 C26 H26A 108.3 . . ?
S1 C26 H26B 108.3 . . ?
S1 C26 Si1 115.7(3) . . ?
Si1 C26 H26A 108.3 . . ?
Si1 C26 H26B 108.3 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H30A C30 H30B 107.5 . . ?
S2 C30 H30A 108.5 . . ?
S2 C30 H30B 108.5 . . ?
S2 C30 Si2 115.3(2) . . ?
Si2 C30 H30A 108.5 . . ?
Si2 C30 H30B 108.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C34 C36 H36 105.8 . . ?
C34 C36 C37 114.2(6) . . ?
C35 C36 C34 110.6(5) . . ?
C35 C36 H36 105.8 . . ?
C35 C36 C37 113.9(5) . . ?
C37 C36 H36 105.8 . . ?
C38 C37 C36 118.7(5) . . ?
C38 C37 C42 118.7(5) . . ?
C42 C37 C36 122.6(4) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(6) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(6) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.3(6) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C43 117.1(5) . . ?
C42 C41 C40 117.6(5) . . ?
C42 C41 C43 125.3(5) . . ?
C37 C42 N4 117.3(4) . . ?
C41 C42 C37 121.4(5) . . ?
C41 C42 N4 121.3(4) . . ?
C41 C43 H43 107.4 . . ?
C41 C43 C44 111.4(5) . . ?
C41 C43 C45 112.7(5) . . ?
C44 C43 H43 107.4 . . ?
C45 C43 H43 107.4 . . ?
C45 C43 C44 110.3(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C48 C47 C46 117.3(5) . . ?
N4 C47 C46 120.6(4) . . ?
N4 C47 C48 122.1(4) . . ?
C47 C48 H48 117.9 . . ?
C47 C48 C49 124.2(4) . . ?
C49 C48 H48 117.9 . . ?
C48 C49 C50 114.3(4) . . ?
N5 C49 C48 122.8(4) . . ?
N5 C49 C50 122.9(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
N5 C51 H51A 108.9 . . ?
N5 C51 H51B 108.9 . . ?
N5 C51 C52 113.5(4) . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
N6 C52 C51 111.5(4) . . ?
N6 C52 H52A 109.3 . . ?
N6 C52 H52B 109.3 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C55 C54 C53 131.5(7) . . ?
C55 C54 N6 105.5(7) . . ?
N6 C54 C53 122.9(6) . . ?
C54 C55 H55 124.9 . . ?
C54 C55 C56 110.3(7) . . ?
C56 C55 H55 124.9 . . ?
C55 C56 H56 125.4 . . ?
C55 C56 C57 109.1(7) . . ?
C57 C56 H56 125.4 . . ?
C56 C57 C58 131.5(7) . . ?
C56 C57 N6 105.7(7) . . ?
N6 C57 C58 122.8(5) . . ?
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 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C59 H59A 109.5 . . ?
C61 C59 H59B 109.5 . . ?
C61 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C59 C61 C60 108.6(5) . . ?
C59 C61 H61 107.0 . . ?
C59 C61 C62 114.1(5) . . ?
C60 C61 H61 107.0 . . ?
C62 C61 C60 112.7(5) . . ?
C62 C61 H61 107.0 . . ?
C63 C62 C61 120.0(5) . . ?
C63 C62 C67 117.7(5) . . ?
C67 C62 C61 122.3(4) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.3(6) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 119.6 . . ?
C63 C64 C65 120.9(5) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.7(5) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C67 117.6(5) . . ?
C65 C66 C68 119.9(5) . . ?
C67 C66 C68 122.5(4) . . ?
C62 C67 N7 119.1(4) . . ?
C66 C67 C62 120.8(4) . . ?
C66 C67 N7 120.1(4) . . ?
C66 C68 H68 108.6 . . ?
C66 C68 C69 111.6(5) . . ?
C66 C68 C70 111.5(5) . . ?
C69 C68 H68 108.6 . . ?
C70 C68 H68 108.6 . . ?
C70 C68 C69 108.0(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C73 C72 C71 122.6(4) . . ?
N7 C72 C71 119.0(4) . . ?
N7 C72 C73 118.4(4) . . ?
C72 C73 S3 115.7(3) . . ?
C74 C73 C72 127.9(4) . . ?
C74 C73 S3 116.4(3) . . ?
C73 C74 C75 121.8(4) . . ?
N8 C74 C73 117.9(3) . . ?
N8 C74 C75 120.1(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H76A C76 H76B 107.7 . . ?
C77 C76 H76A 108.9 . . ?
C77 C76 H76B 108.9 . . ?
N8 C76 H76A 108.9 . . ?
N8 C76 H76B 108.9 . . ?
N8 C76 C77 113.2(4) . . ?
C76 C77 H77A 108.4 . . ?
C76 C77 H77B 108.4 . . ?
H77A C77 H77B 107.5 . . ?
N9 C77 C76 115.3(4) . . ?
N9 C77 H77A 108.4 . . ?
N9 C77 H77B 108.4 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
C80 C79 C78 133.1(7) . . ?
C80 C79 N9 104.5(7) . . ?
N9 C79 C78 122.4(7) . . ?
C79 C80 H80 124.2 . . ?
C81 C80 C79 111.6(7) . . ?
C81 C80 H80 124.2 . . ?
C80 C81 H81 125.3 . . ?
C80 C81 C82 109.4(7) . . ?
C82 C81 H81 125.3 . . ?
C81 C82 C83 131.6(7) . . ?
N9 C82 C81 104.3(7) . . ?
N9 C82 C83 123.8(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C9 N1 Y1 137.8(3) . . ?
C14 N1 C9 120.7(3) . . ?
C14 N1 Y1 100.5(2) . . ?
C16 N2 C18 119.9(4) . . ?
C16 N2 Y1 97.2(3) . . ?
C18 N2 Y1 130.5(3) . . ?
C21 N3 C19 125.0(5) . . ?
C21 N3 C24 109.8(5) . . ?
C24 N3 C19 124.2(5) . . ?
C42 N4 Y2 147.8(3) . . ?
C47 N4 C42 115.2(4) . . ?
C47 N4 Y2 96.9(3) . . ?
C49 N5 C51 117.2(4) . . ?
C49 N5 Y2 99.3(3) . . ?
C51 N5 Y2 140.8(3) . . ?
C54 N6 C52 125.9(5) . . ?
C57 N6 C52 124.7(5) . . ?
C57 N6 C54 109.3(5) . . ?
C67 N7 Y2 124.9(3) . . ?
C72 N7 C67 117.6(3) . . ?
C72 N7 Y2 117.2(2) . . ?
C74 N8 C76 121.3(3) . . ?
C74 N8 Y1 114.8(2) . . ?
C76 N8 Y1 120.6(3) . . ?
C79 N9 C77 124.2(6) . . ?
C82 N9 C77 125.5(5) . . ?
C82 N9 C79 110.1(6) . . ?
C26 S1 Y1 112.06(17) . . ?
C26 S1 Y2 114.41(16) . . ?
Y1 S1 Y2 87.37(3) . . ?
C30 S2 Y1 111.16(15) . . ?
C30 S2 Y2 120.10(16) . . ?
Y2 S2 Y1 85.86(3) . . ?
C73 S3 Y1 90.52(14) . . ?
C73 S3 Y2 93.84(13) . . ?
Y2 S3 Y1 90.95(3) . . ?
C26 Si1 C27 107.9(3) . . ?
C26 Si1 C28 110.5(3) . . ?
C27 Si1 C28 121.3(3) . . ?
C29 Si1 C26 109.7(3) . . ?
C29 Si1 C27 100.9(3) . . ?
C29 Si1 C28 105.8(4) . . ?
C31 Si2 C30 113.6(2) . . ?
C31 Si2 C32 109.0(3) . . ?
C31 Si2 C33 108.1(3) . . ?
C32 Si2 C30 107.6(3) . . ?
C32 Si2 C33 109.9(3) . . ?
C33 Si2 C30 108.6(3) . . ?
N1 Y1 S1 106.14(8) . . ?
N1 Y1 S2 160.68(8) . . ?
N1 Y1 S3 115.84(8) . . ?
N2 Y1 N1 77.21(12) . . ?
N2 Y1 N8 90.42(13) . . ?
N2 Y1 S1 126.16(10) . . ?
N2 Y1 S2 87.00(9) . . ?
N2 Y1 S3 154.89(10) . . ?
N8 Y1 N1 91.86(11) . . ?
N8 Y1 S1 141.59(9) . . ?
N8 Y1 S2 99.41(8) . . ?
N8 Y1 S3 68.71(9) . . ?
S1 Y1 S2 74.26(3) . . ?
S3 Y1 S1 72.91(3) . . ?
S3 Y1 S2 83.02(3) . . ?
N4 Y2 N7 129.18(12) . . ?
N4 Y2 S1 90.91(9) . . ?
N4 Y2 S2 101.45(9) . . ?
N4 Y2 S3 160.37(9) . . ?
N5 Y2 N4 77.99(12) . . ?
N5 Y2 N7 96.39(12) . . ?
N5 Y2 S1 93.06(9) . . ?
N5 Y2 S2 166.69(9) . . ?
N5 Y2 S3 92.60(8) . . ?
N7 Y2 S1 139.89(8) . . ?
N7 Y2 S2 94.16(8) . . ?
N7 Y2 S3 68.48(8) . . ?
S2 Y2 S1 73.64(3) . . ?
S3 Y2 S1 72.23(3) . . ?
S3 Y2 S2 83.75(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
