# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1537676'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 N4 Nd O Si4'
_chemical_formula_sum            'C24 H51 N4 Nd O Si4'
_chemical_formula_weight         668.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7474(13)
_cell_length_b                   16.9894(18)
_cell_length_c                   16.8809(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.8170(10)
_cell_angle_gamma                90
_cell_volume                     3564.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.559
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.7941
_exptl_absorpt_correction_T_min  0.7602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         1.723
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6815
_reflns_number_total             8219
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         8219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.040
_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)+(0.0551P)²+5.2304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 1.1375(4) 0.6854(4) 0.9350(3) 0.0789(14) Uani 1 1 d . . . . .
H1 H 1.1629 0.7369 0.9412 0.095 Uiso 1 1 calc R . . . .
C2 C 1.1896(5) 0.6307(5) 0.9878(3) 0.0941(19) Uani 1 1 d . . . . .
H2 H 1.2481 0.6442 1.0292 0.113 Uiso 1 1 calc R . . . .
C3 C 1.1529(6) 0.5546(4) 0.9780(4) 0.104(2) Uani 1 1 d . . . . .
H3 H 1.1878 0.5148 1.0117 0.125 Uiso 1 1 calc R . . . .
C4 C 1.0645(5) 0.5381(3) 0.9181(3) 0.0841(16) Uani 1 1 d . . . . .
H4 H 1.0376 0.4870 0.9117 0.101 Uiso 1 1 calc R . . . .
C5 C 1.0150(4) 0.5969(3) 0.8671(3) 0.0613(10) Uani 1 1 d . . . . .
C6 C 0.9199(4) 0.5809(3) 0.8002(3) 0.0685(12) Uani 1 1 d . . . . .
H6A H 0.8688 0.6236 0.7975 0.082 Uiso 1 1 calc R . . . .
H6B H 0.8853 0.5330 0.8125 0.082 Uiso 1 1 calc R . . . .
C7 C 0.9480(5) 0.5721(3) 0.7183(3) 0.0746(14) Uani 1 1 d . . . . .
H7A H 1.0091 0.5370 0.7233 0.090 Uiso 1 1 calc R . . . .
H7B H 0.8877 0.5486 0.6805 0.090 Uiso 1 1 calc R . . . .
C8 C 1.0248(7) 0.5699(4) 0.5782(4) 0.113(2) Uani 1 1 d . . . . .
H8A H 1.0804 0.5411 0.6144 0.169 Uiso 1 1 calc GR . . . .
H8B H 1.0463 0.5795 0.5281 0.169 Uiso 1 1 calc GR . . . .
H8C H 0.9595 0.5396 0.5677 0.169 Uiso 1 1 calc GR . . . .
C9 C 1.0060(4) 0.6480(3) 0.6171(3) 0.0692(13) Uani 1 1 d . . . . .
C10 C 1.0202(5) 0.7165(3) 0.5738(3) 0.0772(14) Uani 1 1 d . . . . .
H10 H 1.0669 0.7122 0.5388 0.093 Uiso 1 1 calc R . . . .
C11 C 0.9746(4) 0.7876(3) 0.5767(3) 0.0712(13) Uani 1 1 d . . . . .
C12 C 0.9869(6) 0.8507(5) 0.5162(4) 0.110(2) Uani 1 1 d . . . . .
H12A H 0.9191 0.8591 0.4790 0.165 Uiso 1 1 calc GR . . . .
H12B H 1.0394 0.8343 0.4866 0.165 Uiso 1 1 calc GR . . . .
H12C H 1.0101 0.8988 0.5445 0.165 Uiso 1 1 calc GR . . . .
C13 C 1.2427(5) 0.7312(3) 0.7626(5) 0.0901(18) Uani 1 1 d . . . . .
H13A H 1.2160 0.7026 0.8031 0.135 Uiso 1 1 calc GR . . . .
H13B H 1.3161 0.7166 0.7652 0.135 Uiso 1 1 calc GR . . . .
H13C H 1.1999 0.7189 0.7098 0.135 Uiso 1 1 calc GR . . . .
C14 C 1.2936(7) 0.8861(6) 0.7021(7) 0.160(4) Uani 1 1 d . . . . .
H14A H 1.2430 0.8834 0.6508 0.241 Uiso 1 1 calc GR . . . .
H14B H 1.3587 0.8596 0.6983 0.241 Uiso 1 1 calc GR . . . .
H14C H 1.3091 0.9402 0.7165 0.241 Uiso 1 1 calc GR . . . .
C15 C 1.3306(7) 0.8577(5) 0.8803(6) 0.146(4) Uani 1 1 d . . . . .
H15A H 1.3977 0.8761 0.8703 0.220 Uiso 1 1 calc GR . . . .
H15B H 1.3426 0.8101 0.9117 0.220 Uiso 1 1 calc GR . . . .
H15C H 1.3009 0.8970 0.9097 0.220 Uiso 1 1 calc GR . . . .
C16 C 1.0984(9) 1.0210(5) 0.6849(7) 0.176(5) Uani 1 1 d . . . . .
H16A H 1.1705 1.0409 0.7018 0.264 Uiso 1 1 calc GR . . . .
H16B H 1.0493 1.0642 0.6709 0.264 Uiso 1 1 calc GR . . . .
H16C H 1.0937 0.9874 0.6385 0.264 Uiso 1 1 calc GR . . . .
C17 C 1.1183(8) 1.0233(5) 0.8588(7) 0.176(5) Uani 1 1 d . . . . .
H17A H 1.1319 0.9906 0.9064 0.264 Uiso 1 1 calc GR . . . .
H17B H 1.0677 1.0637 0.8642 0.264 Uiso 1 1 calc GR . . . .
H17C H 1.1843 1.0470 0.8527 0.264 Uiso 1 1 calc GR . . . .
C18 C 0.9137(6) 0.9672(4) 0.7547(6) 0.132(3) Uani 1 1 d . . . . .
H18A H 0.8816 0.9319 0.7117 0.198 Uiso 1 1 calc GR . . . .
H18B H 0.8890 1.0198 0.7408 0.198 Uiso 1 1 calc GR . . . .
H18C H 0.8935 0.9516 0.8040 0.198 Uiso 1 1 calc GR . . . .
C19 C 0.9531(6) 0.8447(6) 0.9496(4) 0.139(4) Uani 1 1 d . . . . .
H19A H 0.9948 0.8459 0.9087 0.208 Uiso 1 1 calc GR . . . .
H19B H 0.9894 0.8133 0.9946 0.208 Uiso 1 1 calc GR . . . .
H19C H 0.9445 0.8974 0.9678 0.208 Uiso 1 1 calc GR . . . .
C20 C 0.7168(6) 0.8762(6) 0.9221(5) 0.140(3) Uani 1 1 d . . . . .
H20A H 0.7282 0.9242 0.8953 0.210 Uiso 1 1 calc GR . . . .
H20B H 0.7260 0.8857 0.9793 0.210 Uiso 1 1 calc GR . . . .
H20C H 0.6452 0.8573 0.9004 0.210 Uiso 1 1 calc GR . . . .
C21 C 0.8040(9) 0.7142(7) 0.9695(5) 0.167(5) Uani 1 1 d . . . . .
H21A H 0.7333 0.6920 0.9527 0.251 Uiso 1 1 calc GR . . . .
H21B H 0.8158 0.7302 1.0253 0.251 Uiso 1 1 calc GR . . . .
H21C H 0.8567 0.6755 0.9638 0.251 Uiso 1 1 calc GR . . . .
C22 C 0.6227(5) 0.8554(4) 0.6967(5) 0.102(2) Uani 1 1 d . . . . .
H22A H 0.6037 0.8868 0.7387 0.153 Uiso 1 1 calc GR . . . .
H22B H 0.5592 0.8440 0.6558 0.153 Uiso 1 1 calc GR . . . .
H22C H 0.6730 0.8838 0.6728 0.153 Uiso 1 1 calc GR . . . .
C23 C 0.5832(5) 0.7116(4) 0.7886(6) 0.117(3) Uani 1 1 d . . . . .
H23A H 0.6104 0.6613 0.8096 0.176 Uiso 1 1 calc GR . . . .
H23B H 0.5177 0.7043 0.7483 0.176 Uiso 1 1 calc GR . . . .
H23C H 0.5693 0.7436 0.8320 0.176 Uiso 1 1 calc GR . . . .
C24 C 0.6981(4) 0.6967(4) 0.6541(3) 0.0848(16) Uani 1 1 d . . . . .
H24A H 0.7497 0.7189 0.6269 0.127 Uiso 1 1 calc GR . . . .
H24B H 0.6296 0.6926 0.6167 0.127 Uiso 1 1 calc GR . . . .
H24C H 0.7216 0.6453 0.6741 0.127 Uiso 1 1 calc GR . . . .
N1 N 1.0525(3) 0.6708(2) 0.8745(2) 0.0633(9) Uani 1 1 d . . . . .
N2 N 0.9743(3) 0.6484(2) 0.6859(2) 0.0554(8) Uani 1 1 d . . . . .
N3 N 1.1072(3) 0.8664(2) 0.7802(3) 0.0708(11) Uani 1 1 d . . . . .
N4 N 0.8066(3) 0.7767(2) 0.8064(2) 0.0541(8) Uani 1 1 d . . . . .
Nd1 Nd 0.96668(2) 0.77439(2) 0.76029(2) 0.04539(8) Uani 1 1 d . . . . .
O1 O 0.9161(3) 0.8067(2) 0.6270(2) 0.0716(8) Uani 1 1 d . . . . .
Si1 Si 1.23504(11) 0.83781(9) 0.78159(10) 0.0744(4) Uani 1 1 d . . . . .
Si2 Si 1.06322(16) 0.96355(10) 0.76990(15) 0.0978(6) Uani 1 1 d . . . . .
Si3 Si 0.81626(14) 0.80077(14) 0.90534(9) 0.0925(5) Uani 1 1 d . . . . .
Si4 Si 0.68512(10) 0.76149(8) 0.74122(9) 0.0622(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 H1 0.9300 . ?
C1 C2 1.356(8) . ?
C1 N1 1.337(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(7) . ?
C5 C6 1.487(7) . ?
C5 N1 1.340(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.510(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.474(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.522(7) . ?
C9 C10 1.408(8) . ?
C9 N2 1.312(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.345(8) . ?
C11 C12 1.513(8) . ?
C11 O1 1.290(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 Si1 1.846(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.863(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.864(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si2 1.870(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.818(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.867(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.892(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.867(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.854(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.866(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.872(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.874(6) . ?
N1 Nd1 2.659(4) . ?
N2 Nd1 2.495(3) . ?
N3 Nd1 2.345(4) . ?
N3 Si1 1.696(4) . ?
N3 Si2 1.739(4) . ?
N4 Nd1 2.341(3) . ?
N4 Si3 1.697(4) . ?
N4 Si4 1.708(4) . ?
Nd1 O1 2.266(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 H1 117.6 . . ?
N1 C1 H1 117.6 . . ?
N1 C1 C2 124.8(6) . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.5(6) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.6(5) . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 117.1(4) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C5 C6 C7 113.3(4) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C7 C6 111.9(4) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C10 C9 C8 116.6(5) . . ?
N2 C9 C8 119.6(5) . . ?
N2 C9 C10 123.7(4) . . ?
C9 C10 H10 115.9 . . ?
C11 C10 C9 128.1(5) . . ?
C11 C10 H10 115.9 . . ?
C10 C11 C12 120.1(5) . . ?
O1 C11 C10 124.5(5) . . ?
O1 C11 C12 115.3(5) . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
C1 N1 C5 117.2(5) . . ?
C1 N1 Nd1 124.4(4) . . ?
C5 N1 Nd1 118.2(3) . . ?
C7 N2 Nd1 122.0(3) . . ?
C9 N2 C7 117.7(4) . . ?
C9 N2 Nd1 120.3(3) . . ?
Si1 N3 Nd1 120.8(2) . . ?
Si1 N3 Si2 124.1(2) . . ?
Si2 N3 Nd1 113.5(2) . . ?
Si3 N4 Nd1 116.92(19) . . ?
Si3 N4 Si4 121.9(2) . . ?
Si4 N4 Nd1 121.02(18) . . ?
N2 Nd1 N1 75.04(12) . . ?
N3 Nd1 N1 99.13(14) . . ?
N3 Nd1 N2 122.04(13) . . ?
N4 Nd1 N1 91.05(12) . . ?
N4 Nd1 N2 108.42(12) . . ?
N4 Nd1 N3 129.49(13) . . ?
O1 Nd1 N1 149.37(12) . . ?
O1 Nd1 N2 75.04(12) . . ?
O1 Nd1 N3 91.22(15) . . ?
O1 Nd1 N4 104.45(13) . . ?
C11 O1 Nd1 121.0(3) . . ?
C13 Si1 C14 105.2(4) . . ?
C13 Si1 C15 106.5(4) . . ?
C14 Si1 C15 106.1(5) . . ?
N3 Si1 C13 111.5(2) . . ?
N3 Si1 C14 113.6(3) . . ?
N3 Si1 C15 113.3(4) . . ?
C17 Si2 C16 103.1(5) . . ?
C17 Si2 C18 106.9(4) . . ?
C18 Si2 C16 106.8(5) . . ?
N3 Si2 C16 116.5(3) . . ?
N3 Si2 C17 112.9(4) . . ?
N3 Si2 C18 110.0(3) . . ?
C20 Si3 C19 105.5(4) . . ?
C21 Si3 C19 105.8(5) . . ?
C21 Si3 C20 107.9(4) . . ?
N4 Si3 C19 110.1(3) . . ?
N4 Si3 C20 114.3(3) . . ?
N4 Si3 C21 112.7(4) . . ?
C22 Si4 C23 106.5(4) . . ?
C22 Si4 C24 106.9(3) . . ?
C23 Si4 C24 105.0(3) . . ?
N4 Si4 C22 112.0(3) . . ?
N4 Si4 C23 114.1(3) . . ?
N4 Si4 C24 111.7(2) . . ?

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

data_7_0m
_database_code_depnum_ccdc_archive 'CCDC 1537681'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 N4 O Si4 Yb'
_chemical_formula_sum            'C24 H51 N4 O Si4 Yb'
_chemical_formula_weight         697.08
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   9.4869(7)
_cell_length_b                   19.0170(14)
_cell_length_c                   19.2467(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3472.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.51
_cell_measurement_theta_min      27.76
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1602
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.758
_diffrn_reflns_theta_min         1.505
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                7261
_reflns_number_total             8103
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.620
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 
;
 Flack x determined using 2887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         8103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.059
_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)+(0.0927P)²+0.2966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.74542(3) 0.01191(2) 0.92558(2) 0.03983(14) Uani 1 1 d . . . A 2
C1 C 0.9156(16) 0.0142(7) 0.7735(7) 0.078(3) Uani 1 1 d . . . . .
H1 H 0.8432 0.0456 0.7637 0.093 Uiso 1 1 calc R . . . .
C2 C 1.013(2) 0.0005(10) 0.7231(8) 0.105(6) Uani 1 1 d . . . . .
H2 H 1.0067 0.0228 0.6801 0.126 Uiso 1 1 calc R . . . .
C3 C 1.117(2) -0.0455(13) 0.7360(9) 0.125(7) Uani 1 1 d . . . . .
H3 H 1.1841 -0.0558 0.7021 0.150 Uiso 1 1 calc R . . . .
C4 C 1.1239(15) -0.0767(10) 0.7997(8) 0.094(5) Uani 1 1 d . . . . .
H4 H 1.1941 -0.1092 0.8099 0.113 Uiso 1 1 calc R . . . .
C5 C 1.0240(11) -0.0590(6) 0.8485(6) 0.060(2) Uani 1 1 d . . . . .
C6 C 1.0282(11) -0.0911(6) 0.9214(6) 0.066(3) Uani 1 1 d . . . . .
H6A H 0.9363 -0.1108 0.9319 0.079 Uiso 1 1 calc R . . . .
H6B H 1.0958 -0.1294 0.9217 0.079 Uiso 1 1 calc R . . . .
C7 C 1.0676(10) -0.0390(7) 0.9782(5) 0.061(2) Uani 1 1 d . . . . .
H7A H 1.0933 -0.0646 1.0199 0.073 Uiso 1 1 calc R . . . .
H7B H 1.1490 -0.0120 0.9635 0.073 Uiso 1 1 calc R . . . .
C8 C 1.1131(15) 0.0542(10) 1.0843(8) 0.104(5) Uani 1 1 d . . . . .
H8A H 1.1876 0.0635 1.0518 0.156 Uiso 1 1 calc GR . . . .
H8B H 1.1291 0.0095 1.1062 0.156 Uiso 1 1 calc GR . . . .
H8C H 1.1111 0.0905 1.1190 0.156 Uiso 1 1 calc GR . . . .
C9 C 0.9718(12) 0.0525(6) 1.0458(5) 0.059(3) Uani 1 1 d . . . . .
C10 C 0.8706(15) 0.0969(7) 1.0763(6) 0.072(3) Uani 1 1 d . . . . .
H10 H 0.9033 0.1297 1.1084 0.087 Uiso 1 1 calc R . . . .
C11 C 0.7264(16) 0.0966(6) 1.0631(5) 0.067(3) Uani 1 1 d . . . . .
C12 C 0.6279(19) 0.1440(8) 1.1038(7) 0.092(4) Uani 1 1 d . . . . .
H12A H 0.5569 0.1160 1.1261 0.139 Uiso 1 1 calc GR . . . .
H12B H 0.5838 0.1768 1.0728 0.139 Uiso 1 1 calc GR . . . .
H12C H 0.6807 0.1692 1.1384 0.139 Uiso 1 1 calc GR . . . .
C14 C 0.7430(14) -0.1040(8) 1.0821(5) 0.075(3) Uani 1 1 d . . . . .
H14A H 0.7379 -0.0540 1.0890 0.112 Uiso 1 1 calc GR . . . .
H14B H 0.8370 -0.1167 1.0685 0.112 Uiso 1 1 calc GR . . . .
H14C H 0.7193 -0.1275 1.1246 0.112 Uiso 1 1 calc GR . . . .
C15 C 0.619(2) -0.2293(7) 1.0189(9) 0.102(5) Uani 1 1 d . . . . .
H15A H 0.6995 -0.2472 0.9943 0.153 Uiso 1 1 calc GR . . . .
H15B H 0.5345 -0.2481 0.9989 0.153 Uiso 1 1 calc GR . . . .
H15C H 0.6250 -0.2431 1.0669 0.153 Uiso 1 1 calc GR . . . .
C16 C 0.4377(14) -0.1027(9) 1.0426(8) 0.086(4) Uani 1 1 d . . . . .
H16A H 0.3672 -0.1278 1.0169 0.129 Uiso 1 1 calc GR . . . .
H16B H 0.4264 -0.0531 1.0350 0.129 Uiso 1 1 calc GR . . . .
H16C H 0.4277 -0.1127 1.0912 0.129 Uiso 1 1 calc GR . . . .
C17 C 0.7585(19) -0.2115(9) 0.8378(10) 0.121(6) Uani 1 1 d . . . . .
H17A H 0.7697 -0.2431 0.8763 0.181 Uiso 1 1 calc GR . . . .
H17B H 0.8463 -0.1881 0.8288 0.181 Uiso 1 1 calc GR . . . .
H17C H 0.7306 -0.2376 0.7974 0.181 Uiso 1 1 calc GR . . . .
C18 C 0.4478(16) -0.1931(9) 0.8622(9) 0.099(5) Uani 1 1 d . . . . .
H18A H 0.3716 -0.1601 0.8580 0.149 Uiso 1 1 calc GR . . . .
H18B H 0.4400 -0.2177 0.9056 0.149 Uiso 1 1 calc GR . . . .
H18C H 0.4435 -0.2262 0.8246 0.149 Uiso 1 1 calc GR . . . .
C19 C 0.603(2) -0.0860(9) 0.7813(7) 0.104(5) Uani 1 1 d . . . . .
H19A H 0.6934 -0.0675 0.7692 0.156 Uiso 1 1 calc GR . . . .
H19B H 0.5397 -0.0479 0.7921 0.156 Uiso 1 1 calc GR . . . .
H19C H 0.5655 -0.1124 0.7430 0.156 Uiso 1 1 calc GR . . . .
C20 C 0.4065(12) 0.0510(8) 0.8884(7) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.3969 0.0655 0.9360 0.114 Uiso 1 1 calc GR . . . .
H20B H 0.4511 0.0057 0.8866 0.114 Uiso 1 1 calc GR . . . .
H20C H 0.3150 0.0482 0.8673 0.114 Uiso 1 1 calc GR . . . .
C21 C 0.4890(16) 0.1024(9) 0.7451(6) 0.090(4) Uani 1 1 d . . . . .
H21A H 0.5182 0.0557 0.7328 0.134 Uiso 1 1 calc GR . . . .
H21B H 0.5435 0.1360 0.7194 0.134 Uiso 1 1 calc GR . . . .
H21C H 0.3909 0.1082 0.7343 0.134 Uiso 1 1 calc GR . . . .
C22 C 0.4334(16) 0.2045(7) 0.8595(10) 0.097(5) Uani 1 1 d . . . . .
H22A H 0.4924 0.2414 0.8417 0.146 Uiso 1 1 calc GR . . . .
H22B H 0.4229 0.2100 0.9088 0.146 Uiso 1 1 calc GR . . . .
H22C H 0.3425 0.2069 0.8376 0.146 Uiso 1 1 calc GR . . . .
C23 C 0.807(2) 0.2242(10) 0.7794(9) 0.136(8) Uani 1 1 d . . . . .
H23A H 0.7127 0.2313 0.7627 0.204 Uiso 1 1 calc GR . . . .
H23B H 0.8585 0.1960 0.7467 0.204 Uiso 1 1 calc GR . . . .
H23C H 0.8528 0.2689 0.7846 0.204 Uiso 1 1 calc GR . . . .
C24 C 0.9876(14) 0.1537(6) 0.8841(8) 0.086(4) Uani 1 1 d . . . . .
H24A H 1.0079 0.1088 0.8636 0.129 Uiso 1 1 calc GR . . . .
H24B H 1.0003 0.1508 0.9336 0.129 Uiso 1 1 calc GR . . . .
H24C H 1.0502 0.1885 0.8654 0.129 Uiso 1 1 calc GR . . . .
C25 C 0.757(2) 0.2449(9) 0.9316(9) 0.120(6) Uani 1 1 d . . . . .
H25A H 0.8211 0.2402 0.9701 0.180 Uiso 1 1 calc GR . . . .
H25B H 0.6625 0.2375 0.9474 0.180 Uiso 1 1 calc GR . . . .
H25C H 0.7656 0.2912 0.9122 0.180 Uiso 1 1 calc GR . . . .
N1 N 0.9198(10) -0.0153(5) 0.8360(5) 0.058(2) Uani 1 1 d . . . . .
N2 N 0.9487(8) 0.0102(4) 0.9945(4) 0.0496(17) Uani 1 1 d . . . . .
N3 N 0.6586(7) -0.0968(4) 0.9316(4) 0.0441(15) Uani 1 1 d . . . . .
N4 N 0.6877(8) 0.1081(4) 0.8659(4) 0.0495(17) Uani 1 1 d . . . . .
O1 O 0.6665(8) 0.0546(4) 1.0187(3) 0.0617(18) Uani 1 1 d . . . . .
Si1 Si 0.6165(3) -0.13048(14) 1.01272(15) 0.0539(6) Uani 1 1 d . . . . .
Si2 Si 0.6202(3) -0.14479(16) 0.85901(16) 0.0616(7) Uani 1 1 d . . . . .
Si3 Si 0.5169(3) 0.11650(16) 0.84030(16) 0.0562(6) Uani 1 1 d . . . . .
Si4 Si 0.8014(3) 0.17873(15) 0.86453(18) 0.0640(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
Yb1 N1 2.445(9) . ?
Yb1 N2 2.341(7) . ?
Yb1 N3 2.229(7) . ?
Yb1 N4 2.228(7) . ?
Yb1 O1 2.106(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(18) . ?
C1 N1 1.327(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.36(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(16) . ?
C5 C6 1.531(16) . ?
C5 N1 1.314(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.499(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.532(15) . ?
C9 C10 1.406(18) . ?
C9 N2 1.292(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(19) . ?
C11 C12 1.516(17) . ?
C11 O1 1.300(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.865(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.884(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si1 1.868(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.870(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.877(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si2 1.874(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.873(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.871(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si3 1.888(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.854(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.868(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 Si4 1.851(17) . ?
N3 Si1 1.734(8) . ?
N3 Si2 1.707(8) . ?
N4 Si3 1.702(8) . ?
N4 Si4 1.723(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Yb1 N1 80.8(3) . . ?
N3 Yb1 N1 95.2(3) . . ?
N3 Yb1 N2 105.2(3) . . ?
N4 Yb1 N1 88.7(3) . . ?
N4 Yb1 N2 120.4(3) . . ?
N4 Yb1 N3 134.2(3) . . ?
O1 Yb1 N1 157.3(3) . . ?
O1 Yb1 N2 79.4(3) . . ?
O1 Yb1 N3 100.5(3) . . ?
O1 Yb1 N4 92.0(3) . . ?
C2 C1 H1 118.5 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(14) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(16) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(14) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(15) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 120.7(11) . . ?
N1 C5 C4 123.2(12) . . ?
N1 C5 C6 116.1(9) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 114.0(9) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C7 C6 111.8(8) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C10 C9 C8 112.5(11) . . ?
N2 C9 C8 122.0(12) . . ?
N2 C9 C10 125.2(10) . . ?
C9 C10 H10 116.9 . . ?
C11 C10 C9 126.3(11) . . ?
C11 C10 H10 116.9 . . ?
C10 C11 C12 120.5(12) . . ?
O1 C11 C10 123.5(11) . . ?
O1 C11 C12 115.8(13) . . ?
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 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
C1 N1 Yb1 122.0(8) . . ?
C5 N1 Yb1 120.9(8) . . ?
C5 N1 C1 117.1(10) . . ?
C7 N2 Yb1 120.6(6) . . ?
C9 N2 Yb1 124.3(7) . . ?
C9 N2 C7 114.9(8) . . ?
Si1 N3 Yb1 118.3(4) . . ?
Si2 N3 Yb1 122.2(4) . . ?
Si2 N3 Si1 119.4(4) . . ?
Si3 N4 Yb1 117.4(4) . . ?
Si3 N4 Si4 121.2(5) . . ?
Si4 N4 Yb1 119.6(4) . . ?
C11 O1 Yb1 129.9(8) . . ?
C14 Si1 C15 102.4(7) . . ?
C14 Si1 C16 106.7(7) . . ?
C16 Si1 C15 106.0(8) . . ?
N3 Si1 C14 113.4(4) . . ?
N3 Si1 C15 115.0(6) . . ?
N3 Si1 C16 112.5(6) . . ?
C17 Si2 C18 106.7(8) . . ?
C17 Si2 C19 107.0(9) . . ?
C19 Si2 C18 103.9(8) . . ?
N3 Si2 C17 113.0(6) . . ?
N3 Si2 C18 114.9(6) . . ?
N3 Si2 C19 110.7(6) . . ?
C20 Si3 C22 105.0(7) . . ?
C21 Si3 C20 108.1(7) . . ?
C21 Si3 C22 105.0(7) . . ?
N4 Si3 C20 109.1(5) . . ?
N4 Si3 C21 113.9(6) . . ?
N4 Si3 C22 115.2(6) . . ?
C23 Si4 C24 105.7(8) . . ?
C25 Si4 C23 107.8(9) . . ?
C25 Si4 C24 104.2(8) . . ?
N4 Si4 C23 113.3(7) . . ?
N4 Si4 C24 112.9(5) . . ?
N4 Si4 C25 112.2(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_5_0m
_database_code_depnum_ccdc_archive 'CCDC 1537679'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 Dy N4 O Si4'
_chemical_formula_sum            'C24 H51 Dy N4 O Si4'
_chemical_formula_weight         686.54
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   9.5148(9)
_cell_length_b                   19.1828(18)
_cell_length_c                   19.1886(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3502.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.556
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  0.5563
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1663
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40169
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         1.501
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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         0.780
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                7457
_reflns_number_total             7936
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 
;
 Flack x determined using 3061 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         7936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.112
_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)+(0.0419P)²+1.0716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.9200(13) 0.5124(6) 0.2256(5) 0.086(3) Uani 1 1 d . . . . .
H1 H 0.8473 0.5430 0.2365 0.103 Uiso 1 1 calc R . . . .
C2 C 1.0146(16) 0.4994(9) 0.2746(6) 0.112(5) Uani 1 1 d . . . . .
H2 H 1.0107 0.5214 0.3178 0.134 Uiso 1 1 calc R . . . .
C3 C 1.1179(17) 0.4524(11) 0.2594(7) 0.138(7) Uani 1 1 d . . . . .
H3 H 1.1844 0.4409 0.2930 0.165 Uiso 1 1 calc R . . . .
C4 C 1.1239(13) 0.4225(9) 0.1956(7) 0.106(4) Uani 1 1 d . . . . .
H4 H 1.1946 0.3907 0.1853 0.127 Uiso 1 1 calc R . . . .
C5 C 1.0254(9) 0.4393(5) 0.1460(5) 0.068(2) Uani 1 1 d . . . . .
C6 C 1.0258(8) 0.4095(4) 0.0752(5) 0.065(2) Uani 1 1 d . . . . .
H6A H 0.9332 0.3907 0.0655 0.078 Uiso 1 1 calc R . . . .
H6B H 1.0920 0.3711 0.0739 0.078 Uiso 1 1 calc R . . . .
C7 C 1.0643(8) 0.4614(5) 0.0178(5) 0.068(2) Uani 1 1 d . . . . .
H7A H 1.1465 0.4875 0.0323 0.082 Uiso 1 1 calc R . . . .
H7B H 1.0888 0.4357 -0.0240 0.082 Uiso 1 1 calc R . . . .
C8 C 1.1129(12) 0.5558(7) -0.0875(6) 0.097(4) Uani 1 1 d . . . . .
H8A H 1.1861 0.5587 -0.0532 0.145 Uiso 1 1 calc GR . . . .
H8B H 1.1172 0.5959 -0.1174 0.145 Uiso 1 1 calc GR . . . .
H8C H 1.1250 0.5143 -0.1148 0.145 Uiso 1 1 calc GR . . . .
C9 C 0.9692(10) 0.5536(5) -0.0509(4) 0.065(2) Uani 1 1 d . . . . .
C10 C 0.8695(11) 0.5991(5) -0.0793(5) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.9035 0.6335 -0.1091 0.087 Uiso 1 1 calc R . . . .
C11 C 0.7278(11) 0.5986(4) -0.0681(4) 0.067(2) Uani 1 1 d . . . . .
C12 C 0.6335(17) 0.6471(7) -0.1067(6) 0.103(4) Uani 1 1 d . . . . .
H12A H 0.5617 0.6209 -0.1301 0.155 Uiso 1 1 calc GR . . . .
H12B H 0.6873 0.6728 -0.1403 0.155 Uiso 1 1 calc GR . . . .
H12C H 0.5906 0.6790 -0.0745 0.155 Uiso 1 1 calc GR . . . .
C13 C 0.7395(12) 0.3976(6) -0.0849(4) 0.081(3) Uani 1 1 d . . . . .
H13A H 0.7426 0.4475 -0.0867 0.121 Uiso 1 1 calc GR . . . .
H13B H 0.7103 0.3797 -0.1293 0.121 Uiso 1 1 calc GR . . . .
H13C H 0.8312 0.3799 -0.0738 0.121 Uiso 1 1 calc GR . . . .
C14 C 0.4318(12) 0.3991(8) -0.0445(6) 0.093(3) Uani 1 1 d . . . . .
H14A H 0.3615 0.3763 -0.0168 0.139 Uiso 1 1 calc GR . . . .
H14B H 0.4180 0.3875 -0.0927 0.139 Uiso 1 1 calc GR . . . .
H14C H 0.4243 0.4486 -0.0386 0.139 Uiso 1 1 calc GR . . . .
C15 C 0.6116(16) 0.2715(5) -0.0216(7) 0.107(4) Uani 1 1 d . . . . .
H15A H 0.7025 0.2541 -0.0085 0.160 Uiso 1 1 calc GR . . . .
H15B H 0.5910 0.2574 -0.0686 0.160 Uiso 1 1 calc GR . . . .
H15C H 0.5417 0.2529 0.0093 0.160 Uiso 1 1 calc GR . . . .
C16 C 0.4455(12) 0.3080(7) 0.1357(8) 0.109(4) Uani 1 1 d . . . . .
H16A H 0.3713 0.3408 0.1272 0.163 Uiso 1 1 calc GR . . . .
H16B H 0.4298 0.2852 0.1796 0.163 Uiso 1 1 calc GR . . . .
H16C H 0.4472 0.2739 0.0991 0.163 Uiso 1 1 calc GR . . . .
C17 C 0.6011(17) 0.4153(8) 0.2157(6) 0.116(5) Uani 1 1 d . . . . .
H17A H 0.6894 0.4177 0.2398 0.174 Uiso 1 1 calc GR . . . .
H17B H 0.5302 0.3979 0.2467 0.174 Uiso 1 1 calc GR . . . .
H17C H 0.5752 0.4610 0.1999 0.174 Uiso 1 1 calc GR . . . .
C18 C 0.7582(16) 0.2896(7) 0.1586(8) 0.128(6) Uani 1 1 d . . . . .
H18A H 0.8127 0.2807 0.1175 0.192 Uiso 1 1 calc GR . . . .
H18B H 0.7155 0.2470 0.1742 0.192 Uiso 1 1 calc GR . . . .
H18C H 0.8183 0.3076 0.1946 0.192 Uiso 1 1 calc GR . . . .
C19 C 0.4865(13) 0.5997(8) 0.2549(5) 0.096(4) Uani 1 1 d . . . . .
H19A H 0.5384 0.5590 0.2685 0.144 Uiso 1 1 calc GR . . . .
H19B H 0.3883 0.5925 0.2641 0.144 Uiso 1 1 calc GR . . . .
H19C H 0.5192 0.6392 0.2810 0.144 Uiso 1 1 calc GR . . . .
C20 C 0.4266(13) 0.7025(6) 0.1427(8) 0.111(4) Uani 1 1 d . . . . .
H20A H 0.4755 0.7384 0.1677 0.167 Uiso 1 1 calc GR . . . .
H20B H 0.3305 0.7009 0.1579 0.167 Uiso 1 1 calc GR . . . .
H20C H 0.4298 0.7124 0.0937 0.167 Uiso 1 1 calc GR . . . .
C21 C 0.4066(10) 0.5493(6) 0.1111(6) 0.084(3) Uani 1 1 d . . . . .
H21A H 0.3907 0.5653 0.0644 0.126 Uiso 1 1 calc GR . . . .
H21B H 0.3179 0.5426 0.1341 0.126 Uiso 1 1 calc GR . . . .
H21C H 0.4569 0.5059 0.1099 0.126 Uiso 1 1 calc GR . . . .
C22 C 0.8048(18) 0.7238(9) 0.2198(7) 0.139(7) Uani 1 1 d . . . . .
H22A H 0.7124 0.7391 0.2330 0.208 Uiso 1 1 calc GR . . . .
H22B H 0.8661 0.7634 0.2163 0.208 Uiso 1 1 calc GR . . . .
H22C H 0.8403 0.6922 0.2544 0.208 Uiso 1 1 calc GR . . . .
C23 C 0.7522(15) 0.7458(7) 0.0681(7) 0.126(5) Uani 1 1 d . . . . .
H23A H 0.7914 0.7321 0.0241 0.189 Uiso 1 1 calc GR . . . .
H23B H 0.7905 0.7901 0.0816 0.189 Uiso 1 1 calc GR . . . .
H23C H 0.6519 0.7496 0.0639 0.189 Uiso 1 1 calc GR . . . .
C24 C 0.9802(11) 0.6536(5) 0.1131(7) 0.094(4) Uani 1 1 d . . . . .
H24A H 0.9986 0.6077 0.1308 0.141 Uiso 1 1 calc GR . . . .
H24B H 1.0447 0.6861 0.1338 0.141 Uiso 1 1 calc GR . . . .
H24C H 0.9919 0.6537 0.0634 0.141 Uiso 1 1 calc GR . . . .
Dy1 Dy 0.73970(3) 0.51239(2) 0.07229(2) 0.04247(11) Uani 1 1 d . . . . .
N1 N 0.9220(8) 0.4850(4) 0.1623(4) 0.0647(17) Uani 1 1 d . . . . .
N2 N 0.9496(6) 0.5110(4) 0.0011(3) 0.0516(13) Uani 1 1 d . . . . .
N3 N 0.6524(6) 0.4023(3) 0.0652(3) 0.0486(12) Uani 1 1 d . . . . .
N4 N 0.6838(7) 0.6099(3) 0.1350(3) 0.0523(14) Uani 1 1 d . . . . .
O1 O 0.6651(6) 0.5571(3) -0.0241(3) 0.0634(14) Uani 1 1 d . . . . .
Si1 Si 0.6111(2) 0.36931(12) -0.01602(13) 0.0586(5) Uani 1 1 d . . . . .
Si2 Si 0.6178(3) 0.35499(13) 0.13828(14) 0.0663(6) Uani 1 1 d . . . . .
Si3 Si 0.5127(2) 0.61609(13) 0.16007(14) 0.0606(5) Uani 1 1 d . . . . .
Si4 Si 0.7962(3) 0.67935(12) 0.13532(15) 0.0666(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.325(15) . ?
C1 N1 1.324(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.37(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(14) . ?
C5 C6 1.473(13) . ?
C5 N1 1.355(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.529(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.483(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.538(13) . ?
C9 C10 1.399(14) . ?
C9 N2 1.303(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(14) . ?
C11 C12 1.490(14) . ?
C11 O1 1.304(10) . ?
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 Si1 1.880(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.880(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.880(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si2 1.872(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.889(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.874(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.864(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.879(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.883(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.834(12) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.862(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.869(11) . ?
Dy1 N1 2.504(7) . ?
Dy1 N2 2.420(5) . ?
Dy1 N3 2.274(6) . ?
Dy1 N4 2.286(6) . ?
Dy1 O1 2.159(6) . ?
N3 Si1 1.727(6) . ?
N3 Si2 1.702(6) . ?
N4 Si3 1.702(7) . ?
N4 Si4 1.709(7) . ?

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 H1 117.8 . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.5(12) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.5(13) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(12) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(13) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 123.1(10) . . ?
N1 C5 C4 119.1(10) . . ?
N1 C5 C6 117.8(8) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.3(7) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N2 C7 C6 113.4(6) . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C10 C9 C8 114.1(9) . . ?
N2 C9 C8 119.6(10) . . ?
N2 C9 C10 126.3(8) . . ?
C9 C10 H10 116.4 . . ?
C11 C10 C9 127.1(9) . . ?
C11 C10 H10 116.4 . . ?
C10 C11 C12 120.8(10) . . ?
O1 C11 C10 124.0(8) . . ?
O1 C11 C12 115.3(10) . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
N2 Dy1 N1 79.4(2) . . ?
N3 Dy1 N1 95.7(2) . . ?
N3 Dy1 N2 104.9(2) . . ?
N3 Dy1 N4 134.9(2) . . ?
N4 Dy1 N1 88.2(2) . . ?
N4 Dy1 N2 119.9(2) . . ?
O1 Dy1 N1 154.5(3) . . ?
O1 Dy1 N2 78.0(2) . . ?
O1 Dy1 N3 101.4(2) . . ?
O1 Dy1 N4 92.8(2) . . ?
C1 N1 C5 118.7(8) . . ?
C1 N1 Dy1 122.7(7) . . ?
C5 N1 Dy1 118.6(6) . . ?
C7 N2 Dy1 119.4(5) . . ?
C9 N2 C7 117.6(7) . . ?
C9 N2 Dy1 122.9(6) . . ?
Si1 N3 Dy1 118.5(3) . . ?
Si2 N3 Dy1 121.1(3) . . ?
Si2 N3 Si1 120.3(4) . . ?
Si3 N4 Dy1 115.4(3) . . ?
Si3 N4 Si4 122.9(4) . . ?
Si4 N4 Dy1 119.6(3) . . ?
C11 O1 Dy1 130.3(6) . . ?
C13 Si1 C14 107.3(6) . . ?
C13 Si1 C15 104.2(6) . . ?
C15 Si1 C14 106.8(6) . . ?
N3 Si1 C13 112.4(3) . . ?
N3 Si1 C14 111.0(4) . . ?
N3 Si1 C15 114.6(5) . . ?
C16 Si2 C17 104.0(7) . . ?
C16 Si2 C18 107.9(7) . . ?
C18 Si2 C17 107.8(7) . . ?
N3 Si2 C16 113.9(5) . . ?
N3 Si2 C17 109.7(5) . . ?
N3 Si2 C18 113.0(5) . . ?
C19 Si3 C20 105.3(7) . . ?
C19 Si3 C21 107.5(6) . . ?
C20 Si3 C21 106.2(6) . . ?
N4 Si3 C19 113.1(5) . . ?
N4 Si3 C20 115.4(5) . . ?
N4 Si3 C21 108.9(4) . . ?
C22 Si4 C23 107.7(7) . . ?
C22 Si4 C24 106.4(7) . . ?
C23 Si4 C24 103.6(6) . . ?
N4 Si4 C22 113.2(5) . . ?
N4 Si4 C23 113.0(5) . . ?
N4 Si4 C24 112.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_3_0m
_database_code_depnum_ccdc_archive 'CCDC 1537677'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 N4 O Si4 Sm'
_chemical_formula_sum            'C24 H51 N4 O Si4 Sm'
_chemical_formula_weight         674.39
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   12.7324(9)
_cell_length_b                   16.9061(11)
_cell_length_c                   16.9308(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.4170(10)
_cell_angle_gamma                90
_cell_volume                     3559.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  0.7031
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39955
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.723
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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                6853
_reflns_number_total             8088
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00534(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.009
_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)+(0.0200P)²+3.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Si2 \\sim Si2B: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04
C16 \\sim C17 \\sim C18 \\sim C16 \\sim C17 \\sim C18 \\sim Si2B \\sim C16B
\\sim C17B \\sim C18B: within 3.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04
3. Others
 Sof(Si2B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(Si2)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C16B(H16D,H16E,
 H16F), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sm1 Sm 0.53252(2) 0.22590(2) 0.23903(2) 0.04929(6) Uani 1 1 d . . . . .
Si1 Si 0.26464(7) 0.16450(6) 0.22034(7) 0.0758(3) Uani 1 1 d . . . . .
Si3 Si 0.68623(10) 0.20530(10) 0.09527(7) 0.1039(4) Uani 1 1 d . . . . .
Si4 Si 0.81210(7) 0.23970(6) 0.26042(6) 0.0664(2) Uani 1 1 d . . . . .
O1 O 0.5806(2) 0.18870(15) 0.36882(15) 0.0782(6) Uani 1 1 d . . . . .
N1 N 0.4466(2) 0.32785(16) 0.12804(15) 0.0655(6) Uani 1 1 d . . . . .
N2 N 0.52488(19) 0.34961(14) 0.31523(15) 0.0579(6) Uani 1 1 d . . . . .
N3 N 0.3916(2) 0.13688(16) 0.2160(2) 0.0809(9) Uani 1 1 d . . . . .
N4 N 0.69223(19) 0.22603(15) 0.19400(15) 0.0573(6) Uani 1 1 d . . . . .
C1 C 0.3621(3) 0.3115(3) 0.0680(2) 0.0820(10) Uani 1 1 d . . . . .
H1 H 0.3367 0.2598 0.0627 0.098 Uiso 1 1 calc R . . . .
C2 C 0.3112(3) 0.3668(3) 0.0138(2) 0.0976(13) Uani 1 1 d . . . . .
H2 H 0.2534 0.3527 -0.0274 0.117 Uiso 1 1 calc R . . . .
C3 C 0.3471(4) 0.4427(3) 0.0219(3) 0.1091(15) Uani 1 1 d . . . . .
H3 H 0.3131 0.4818 -0.0131 0.131 Uiso 1 1 calc R . . . .
C4 C 0.4339(4) 0.4609(2) 0.0821(2) 0.0893(11) Uani 1 1 d . . . . .
H4 H 0.4599 0.5125 0.0878 0.107 Uiso 1 1 calc R . . . .
C5 C 0.4828(3) 0.40249(19) 0.13428(19) 0.0656(8) Uani 1 1 d . . . . .
C6 C 0.5775(3) 0.41958(19) 0.2009(2) 0.0723(9) Uani 1 1 d . . . . .
H6A H 0.6105 0.4686 0.1889 0.087 Uiso 1 1 calc R . . . .
H6B H 0.6300 0.3776 0.2029 0.087 Uiso 1 1 calc R . . . .
C7 C 0.5489(3) 0.42667(19) 0.2829(2) 0.0770(10) Uani 1 1 d . . . . .
H7A H 0.6085 0.4510 0.3205 0.092 Uiso 1 1 calc R . . . .
H7B H 0.4869 0.4610 0.2784 0.092 Uiso 1 1 calc R . . . .
C8 C 0.4792(4) 0.4263(3) 0.4263(3) 0.1149(16) Uani 1 1 d . . . . .
H8A H 0.5446 0.4566 0.4365 0.172 Uiso 1 1 calc GR . . . .
H8B H 0.4589 0.4151 0.4765 0.172 Uiso 1 1 calc GR . . . .
H8C H 0.4232 0.4559 0.3919 0.172 Uiso 1 1 calc GR . . . .
C9 C 0.4969(3) 0.3490(2) 0.3850(2) 0.0717(9) Uani 1 1 d . . . . .
C10 C 0.4835(3) 0.2800(3) 0.4280(2) 0.0839(11) Uani 1 1 d . . . . .
H10 H 0.4397 0.2848 0.4651 0.101 Uiso 1 1 calc R . . . .
C11 C 0.5259(3) 0.2081(3) 0.4223(2) 0.0775(10) Uani 1 1 d . . . . .
C12 C 0.5149(4) 0.1427(3) 0.4817(3) 0.1228(18) Uani 1 1 d . . . . .
H12A H 0.4582 0.1558 0.5088 0.184 Uiso 1 1 calc GR . . . .
H12B H 0.5813 0.1373 0.5209 0.184 Uiso 1 1 calc GR . . . .
H12C H 0.4982 0.0938 0.4530 0.184 Uiso 1 1 calc GR . . . .
C13 C 0.1628(4) 0.1444(3) 0.1257(4) 0.141(2) Uani 1 1 d . . . . .
H13A H 0.1958 0.1495 0.0800 0.212 Uiso 1 1 calc GR . . . .
H13B H 0.1049 0.1817 0.1208 0.212 Uiso 1 1 calc GR . . . .
H13C H 0.1354 0.0917 0.1274 0.212 Uiso 1 1 calc GR . . . .
C14 C 0.2120(5) 0.1152(4) 0.3022(4) 0.159(3) Uani 1 1 d . . . . .
H14A H 0.2023 0.0598 0.2905 0.238 Uiso 1 1 calc GR . . . .
H14B H 0.1442 0.1383 0.3056 0.238 Uiso 1 1 calc GR . . . .
H14C H 0.2622 0.1220 0.3528 0.238 Uiso 1 1 calc GR . . . .
C15 C 0.2569(3) 0.2719(2) 0.2406(3) 0.0965(13) Uani 1 1 d . . . . .
H15A H 0.1860 0.2848 0.2474 0.145 Uiso 1 1 calc GR . . . .
H15B H 0.2724 0.3013 0.1960 0.145 Uiso 1 1 calc GR . . . .
H15C H 0.3085 0.2851 0.2891 0.145 Uiso 1 1 calc GR . . . .
C19 C 0.5502(4) 0.1613(5) 0.0474(3) 0.177(3) Uani 1 1 d . . . . .
H19A H 0.5599 0.1086 0.0291 0.265 Uiso 1 1 calc GR . . . .
H19B H 0.5162 0.1933 0.0022 0.265 Uiso 1 1 calc GR . . . .
H19C H 0.5058 0.1598 0.0866 0.265 Uiso 1 1 calc GR . . . .
C20 C 0.7024(7) 0.2952(5) 0.0350(4) 0.203(4) Uani 1 1 d . . . . .
H20A H 0.7669 0.3226 0.0603 0.304 Uiso 1 1 calc GR . . . .
H20B H 0.6416 0.3294 0.0324 0.304 Uiso 1 1 calc GR . . . .
H20C H 0.7070 0.2797 -0.0188 0.304 Uiso 1 1 calc GR . . . .
C21 C 0.7864(4) 0.1299(4) 0.0778(3) 0.141(2) Uani 1 1 d . . . . .
H21A H 0.8575 0.1469 0.1034 0.211 Uiso 1 1 calc GR . . . .
H21B H 0.7817 0.1241 0.0207 0.211 Uiso 1 1 calc GR . . . .
H21C H 0.7713 0.0801 0.1002 0.211 Uiso 1 1 calc GR . . . .
C22 C 0.8728(4) 0.1442(3) 0.3028(3) 0.1120(15) Uani 1 1 d . . . . .
H22A H 0.8204 0.1141 0.3230 0.168 Uiso 1 1 calc GR . . . .
H22B H 0.9336 0.1546 0.3461 0.168 Uiso 1 1 calc GR . . . .
H22C H 0.8959 0.1147 0.2611 0.168 Uiso 1 1 calc GR . . . .
C23 C 0.7976(3) 0.3032(2) 0.3482(2) 0.0880(11) Uani 1 1 d . . . . .
H23A H 0.7776 0.3558 0.3294 0.132 Uiso 1 1 calc GR . . . .
H23B H 0.8648 0.3049 0.3869 0.132 Uiso 1 1 calc GR . . . .
H23C H 0.7430 0.2816 0.3731 0.132 Uiso 1 1 calc GR . . . .
C24 C 0.9162(4) 0.2908(3) 0.2153(4) 0.127(2) Uani 1 1 d . . . . .
H24A H 0.9284 0.2609 0.1700 0.190 Uiso 1 1 calc GR . . . .
H24B H 0.9821 0.2948 0.2553 0.190 Uiso 1 1 calc GR . . . .
H24C H 0.8913 0.3428 0.1977 0.190 Uiso 1 1 calc GR . . . .
Si2 Si 0.43646(15) 0.03696(9) 0.22947(15) 0.0753(6) Uani 0.676(4) 1 d . U P A 1
C16 C 0.4028(7) -0.0203(4) 0.3145(6) 0.126(3) Uani 0.676(4) 1 d . U P A 1
H16A H 0.4263 0.0084 0.3641 0.189 Uiso 0.676(4) 1 calc GR . P A 1
H16B H 0.4382 -0.0707 0.3185 0.189 Uiso 0.676(4) 1 calc GR . P A 1
H16C H 0.3264 -0.0281 0.3049 0.189 Uiso 0.676(4) 1 calc GR . P A 1
C17 C 0.3788(7) -0.0214(5) 0.1365(6) 0.131(3) Uani 0.676(4) 1 d . U P A 1
H17A H 0.3022 -0.0253 0.1304 0.196 Uiso 0.676(4) 1 calc GR . P A 1
H17B H 0.4096 -0.0734 0.1413 0.196 Uiso 0.676(4) 1 calc GR . P A 1
H17C H 0.3949 0.0046 0.0901 0.196 Uiso 0.676(4) 1 calc GR . P A 1
C18 C 0.5865(6) 0.0327(4) 0.2468(5) 0.100(2) Uani 0.676(4) 1 d . U P A 1
H18A H 0.6087 -0.0210 0.2420 0.150 Uiso 0.676(4) 1 calc GR . P A 1
H18B H 0.6174 0.0521 0.3000 0.150 Uiso 0.676(4) 1 calc GR . P A 1
H18C H 0.6103 0.0648 0.2073 0.150 Uiso 0.676(4) 1 calc GR . P A 1
Si2B Si 0.4086(3) 0.05309(19) 0.1609(5) 0.104(2) Uani 0.324(4) 1 d . U P A 2
C16B C 0.5606(14) 0.0370(10) 0.1838(14) 0.123(5) Uani 0.324(4) 1 d . U P A 2
H16D H 0.5757 -0.0173 0.1738 0.185 Uiso 0.324(4) 1 calc GR . P A 2
H16E H 0.5901 0.0496 0.2394 0.185 Uiso 0.324(4) 1 calc GR . P A 2
H16F H 0.5923 0.0705 0.1496 0.185 Uiso 0.324(4) 1 calc GR . P A 2
C17B C 0.3546(16) -0.0307(10) 0.2090(17) 0.152(6) Uani 0.324(4) 1 d . U P A 2
H17D H 0.3847 -0.0791 0.1942 0.228 Uiso 0.324(4) 1 calc GR . P A 2
H17E H 0.2777 -0.0322 0.1911 0.228 Uiso 0.324(4) 1 calc GR . P A 2
H17F H 0.3730 -0.0245 0.2667 0.228 Uiso 0.324(4) 1 calc GR . P A 2
C18B C 0.3536(15) 0.0378(10) 0.0510(13) 0.154(7) Uani 0.324(4) 1 d . U P A 2
H18D H 0.3570 -0.0173 0.0383 0.230 Uiso 0.324(4) 1 calc GR . P A 2
H18E H 0.3954 0.0677 0.0205 0.230 Uiso 0.324(4) 1 calc GR . P A 2
H18F H 0.2802 0.0553 0.0375 0.230 Uiso 0.324(4) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.241(2) . ?
Sm1 N1 2.610(3) . ?
Sm1 N2 2.470(2) . ?
Sm1 N3 2.310(2) . ?
Sm1 N4 2.320(2) . ?
Sm1 Si2B 3.447(4) . ?
Si1 N3 1.699(3) . ?
Si1 C13 1.863(5) . ?
Si1 C14 1.862(5) . ?
Si1 C15 1.854(4) . ?
Si3 N4 1.693(3) . ?
Si3 C19 1.899(6) . ?
Si3 C20 1.867(7) . ?
Si3 C21 1.871(5) . ?
Si4 N4 1.706(3) . ?
Si4 C22 1.866(4) . ?
Si4 C23 1.874(4) . ?
Si4 C24 1.876(4) . ?
O1 C11 1.298(4) . ?
N1 C1 1.341(4) . ?
N1 C5 1.340(4) . ?
N2 C7 1.471(4) . ?
N2 C9 1.305(4) . ?
N3 Si2 1.782(3) . ?
N3 Si2B 1.735(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(5) . ?
C5 C6 1.491(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.514(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.521(5) . ?
C9 C10 1.405(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.342(5) . ?
C11 C12 1.521(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Si2 C16 1.860(7) . ?
Si2 C17 1.869(7) . ?
Si2 C18 1.870(8) . ?
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 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Si2B C16B 1.910(18) . ?
Si2B C17B 1.84(2) . ?
Si2B C18B 1.86(2) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 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
O1 Sm1 N1 151.06(9) . . ?
O1 Sm1 N2 76.03(9) . . ?
O1 Sm1 N3 91.22(11) . . ?
O1 Sm1 N4 104.38(9) . . ?
O1 Sm1 Si2B 98.31(15) . . ?
N1 Sm1 Si2B 101.36(13) . . ?
N2 Sm1 N1 76.08(8) . . ?
N2 Sm1 Si2B 148.42(10) . . ?
N3 Sm1 N1 96.81(10) . . ?
N3 Sm1 N2 121.55(9) . . ?
N3 Sm1 N4 130.48(9) . . ?
N3 Sm1 Si2B 26.87(10) . . ?
N4 Sm1 N1 91.38(9) . . ?
N4 Sm1 N2 107.85(8) . . ?
N4 Sm1 Si2B 103.66(10) . . ?
N3 Si1 C13 113.9(2) . . ?
N3 Si1 C14 114.0(2) . . ?
N3 Si1 C15 111.46(16) . . ?
C14 Si1 C13 105.3(3) . . ?
C15 Si1 C13 106.5(2) . . ?
C15 Si1 C14 105.0(3) . . ?
N4 Si3 C19 110.24(19) . . ?
N4 Si3 C20 112.6(3) . . ?
N4 Si3 C21 114.2(2) . . ?
C20 Si3 C19 106.5(4) . . ?
C20 Si3 C21 108.0(3) . . ?
C21 Si3 C19 104.8(3) . . ?
N4 Si4 C22 111.99(18) . . ?
N4 Si4 C23 111.95(14) . . ?
N4 Si4 C24 113.8(2) . . ?
C22 Si4 C23 107.1(2) . . ?
C22 Si4 C24 106.5(2) . . ?
C23 Si4 C24 104.9(2) . . ?
C11 O1 Sm1 122.6(2) . . ?
C1 N1 Sm1 123.6(2) . . ?
C5 N1 Sm1 118.8(2) . . ?
C5 N1 C1 117.4(3) . . ?
C7 N2 Sm1 121.40(19) . . ?
C9 N2 Sm1 121.0(2) . . ?
C9 N2 C7 117.6(3) . . ?
Si1 N3 Sm1 121.69(14) . . ?
Si1 N3 Si2 122.48(16) . . ?
Si1 N3 Si2B 118.5(2) . . ?
Si2 N3 Sm1 112.32(14) . . ?
Si2B N3 Sm1 116.14(18) . . ?
Si3 N4 Sm1 117.87(13) . . ?
Si3 N4 Si4 121.53(14) . . ?
Si4 N4 Sm1 120.44(13) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 116.8(3) . . ?
C4 C5 C6 121.7(3) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C5 C6 C7 113.2(3) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
N2 C7 C6 112.4(2) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
N2 C9 C8 120.4(4) . . ?
N2 C9 C10 124.2(3) . . ?
C10 C9 C8 115.4(3) . . ?
C9 C10 H10 115.8 . . ?
C11 C10 C9 128.4(3) . . ?
C11 C10 H10 115.8 . . ?
O1 C11 C10 124.2(4) . . ?
O1 C11 C12 114.7(4) . . ?
C10 C11 C12 121.1(4) . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 Si2 C16 118.1(3) . . ?
N3 Si2 C17 109.6(4) . . ?
N3 Si2 C18 110.2(2) . . ?
C17 Si2 C16 105.3(4) . . ?
C17 Si2 C18 108.4(4) . . ?
C18 Si2 C16 104.8(4) . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 Si2B Sm1 36.99(11) . . ?
N3 Si2B C16B 104.2(6) . . ?
N3 Si2B C17B 106.8(9) . . ?
N3 Si2B C18B 126.0(6) . . ?
C16B Si2B Sm1 71.5(5) . . ?
C17B Si2B Sm1 131.8(9) . . ?
C17B Si2B C16B 105.0(9) . . ?
C18B Si2B Sm1 123.0(7) . . ?
C18B Si2B C16B 109.2(9) . . ?
C18B Si2B C17B 103.9(10) . . ?
Si2B C16B H16D 109.5 . . ?
Si2B C16B H16E 109.5 . . ?
Si2B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
Si2B C17B H17D 109.5 . . ?
Si2B C17B H17E 109.5 . . ?
Si2B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
Si2B C18B H18D 109.5 . . ?
Si2B C18B H18E 109.5 . . ?
Si2B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 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_131216a_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1nm2fs
_database_code_depnum_ccdc_archive 'CCDC 1537675'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 N4 O Si4 Y'
_chemical_formula_sum            'C24 H51 N4 O Si4 Y'
_chemical_formula_weight         612.95
_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/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                   10.9219(10)
_cell_length_b                   18.9450(17)
_cell_length_c                   16.7845(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.9550(10)
_cell_angle_gamma                90
_cell_volume                     3464.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.8092
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29751
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         1.623
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4887
_reflns_number_total             8003
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.001
_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)+(0.0399P)²+0.5570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.4156(3) 0.01253(19) 0.7789(2) 0.0694(10) Uani 1 1 d . . . . .
H1 H 0.3834 0.0580 0.7769 0.083 Uiso 1 1 calc R . . . .
C2 C 0.3360(4) -0.0432(2) 0.7681(3) 0.0972(15) Uani 1 1 d . . . . .
H2 H 0.2522 -0.0360 0.7578 0.117 Uiso 1 1 calc R . . . .
C3 C 0.3844(5) -0.1093(3) 0.7729(4) 0.126(2) Uani 1 1 d . . . . .
H3 H 0.3333 -0.1484 0.7662 0.152 Uiso 1 1 calc R . . . .
C4 C 0.5082(5) -0.1183(2) 0.7877(3) 0.1085(17) Uani 1 1 d . . . . .
H4 H 0.5412 -0.1635 0.7916 0.130 Uiso 1 1 calc R . . . .
C5 C 0.5834(3) -0.06076(17) 0.7966(2) 0.0648(10) Uani 1 1 d . . . . .
C6 C 0.7193(3) -0.06702(18) 0.8150(3) 0.0719(11) Uani 1 1 d . . . . .
H6A H 0.7609 -0.0411 0.7750 0.086 Uiso 1 1 calc R . . . .
H6B H 0.7425 -0.1163 0.8111 0.086 Uiso 1 1 calc R . . . .
C7 C 0.7636(3) -0.0397(2) 0.8972(2) 0.0764(11) Uani 1 1 d . . . . .
H7A H 0.7061 -0.0542 0.9356 0.092 Uiso 1 1 calc R . . . .
H7B H 0.8425 -0.0609 0.9129 0.092 Uiso 1 1 calc R . . . .
C8 C 0.8506(4) 0.0185(3) 1.0399(2) 0.1060(16) Uani 1 1 d . . . . .
H8A H 0.7737 0.0010 1.0562 0.159 Uiso 1 1 calc GR . . . .
H8B H 0.8902 0.0459 1.0823 0.159 Uiso 1 1 calc GR . . . .
H8C H 0.9023 -0.0205 1.0277 0.159 Uiso 1 1 calc GR . . . .
C9 C 0.8279(3) 0.0646(2) 0.9660(2) 0.0698(11) Uani 1 1 d . . . . .
C10 C 0.8668(3) 0.1355(3) 0.9746(2) 0.0778(11) Uani 1 1 d . . . . .
H10 H 0.8981 0.1488 1.0253 0.093 Uiso 1 1 calc R . . . .
C11 C 0.8640(3) 0.1861(2) 0.9184(2) 0.0648(10) Uani 1 1 d . . . . .
C12 C 0.9268(4) 0.2566(2) 0.9330(3) 0.1012(15) Uani 1 1 d . . . . .
H12A H 0.9818 0.2653 0.8919 0.152 Uiso 1 1 calc GR . . . .
H12B H 0.9722 0.2559 0.9840 0.152 Uiso 1 1 calc GR . . . .
H12C H 0.8662 0.2933 0.9324 0.152 Uiso 1 1 calc GR . . . .
C13 C 0.5469(4) 0.2676(3) 0.9508(3) 0.1146(17) Uani 1 1 d . . . . .
H13A H 0.6319 0.2699 0.9396 0.172 Uiso 1 1 calc GR . . . .
H13B H 0.5406 0.2603 1.0069 0.172 Uiso 1 1 calc GR . . . .
H13C H 0.5070 0.3111 0.9350 0.172 Uiso 1 1 calc GR . . . .
C14 C 0.5039(4) 0.1120(2) 0.9568(3) 0.1049(16) Uani 1 1 d . . . . .
H14A H 0.4627 0.0719 0.9323 0.157 Uiso 1 1 calc GR . . . .
H14B H 0.4750 0.1195 1.0088 0.157 Uiso 1 1 calc GR . . . .
H14C H 0.5907 0.1035 0.9615 0.157 Uiso 1 1 calc GR . . . .
C15 C 0.3004(3) 0.2047(2) 0.8923(3) 0.1021(15) Uani 1 1 d . . . . .
H15A H 0.2776 0.2472 0.8639 0.153 Uiso 1 1 calc GR . . . .
H15B H 0.2766 0.2082 0.9462 0.153 Uiso 1 1 calc GR . . . .
H15C H 0.2599 0.1651 0.8664 0.153 Uiso 1 1 calc GR . . . .
C16 C 0.4711(4) 0.33547(18) 0.7604(3) 0.0967(14) Uani 1 1 d . . . . .
H16A H 0.4101 0.3380 0.7988 0.145 Uiso 1 1 calc GR . . . .
H16B H 0.4465 0.3644 0.7151 0.145 Uiso 1 1 calc GR . . . .
H16C H 0.5483 0.3520 0.7842 0.145 Uiso 1 1 calc GR . . . .
C17 C 0.6139(3) 0.24556(18) 0.6575(2) 0.0697(10) Uani 1 1 d . . . . .
H17A H 0.6901 0.2557 0.6874 0.105 Uiso 1 1 calc GR . . . .
H17B H 0.5965 0.2822 0.6188 0.105 Uiso 1 1 calc GR . . . .
H17C H 0.6202 0.2011 0.6307 0.105 Uiso 1 1 calc GR . . . .
C18 C 0.3410(3) 0.2187(2) 0.6681(3) 0.0867(13) Uani 1 1 d . . . . .
H18A H 0.3491 0.1737 0.6427 0.130 Uiso 1 1 calc GR . . . .
H18B H 0.3230 0.2542 0.6283 0.130 Uiso 1 1 calc GR . . . .
H18C H 0.2754 0.2166 0.7033 0.130 Uiso 1 1 calc GR . . . .
C19 C 0.7397(4) -0.04838(18) 0.5766(2) 0.0858(13) Uani 1 1 d . . . . .
H19A H 0.8264 -0.0552 0.5738 0.129 Uiso 1 1 calc GR . . . .
H19B H 0.6978 -0.0625 0.5270 0.129 Uiso 1 1 calc GR . . . .
H19C H 0.7113 -0.0764 0.6193 0.129 Uiso 1 1 calc GR . . . .
C20 C 0.7403(4) 0.0975(2) 0.5037(2) 0.0809(12) Uani 1 1 d . . . . .
H20A H 0.7253 0.1469 0.5119 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.6877 0.0808 0.4595 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.8244 0.0908 0.4923 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.5377(3) 0.0543(2) 0.6027(2) 0.0808(12) Uani 1 1 d . . . . .
H21A H 0.5058 0.0095 0.6182 0.121 Uiso 1 1 calc GR . . . .
H21B H 0.4996 0.0678 0.5517 0.121 Uiso 1 1 calc GR . . . .
H21C H 0.5205 0.0893 0.6418 0.121 Uiso 1 1 calc GR . . . .
C22 C 0.9700(3) 0.19003(18) 0.6778(2) 0.0749(11) Uani 1 1 d . . . . .
H22A H 0.9254 0.2087 0.6312 0.112 Uiso 1 1 calc GR . . . .
H22B H 1.0563 0.1978 0.6738 0.112 Uiso 1 1 calc GR . . . .
H22C H 0.9440 0.2134 0.7245 0.112 Uiso 1 1 calc GR . . . .
C23 C 1.0188(3) 0.06177(19) 0.78135(19) 0.0650(10) Uani 1 1 d . . . . .
H23A H 0.9866 0.0866 0.8252 0.097 Uiso 1 1 calc GR . . . .
H23B H 1.1053 0.0705 0.7809 0.097 Uiso 1 1 calc GR . . . .
H23C H 1.0049 0.0121 0.7872 0.097 Uiso 1 1 calc GR . . . .
C24 C 1.0254(3) 0.0484(2) 0.6073(2) 0.0858(13) Uani 1 1 d . . . . .
H24A H 1.0122 -0.0017 0.6099 0.129 Uiso 1 1 calc GR . . . .
H24B H 1.1115 0.0582 0.6164 0.129 Uiso 1 1 calc GR . . . .
H24C H 0.9967 0.0654 0.5555 0.129 Uiso 1 1 calc GR . . . .
N1 N 0.5376(2) 0.00504(13) 0.79223(17) 0.0560(7) Uani 1 1 d . . . . .
N2 N 0.7760(2) 0.03752(15) 0.89975(16) 0.0556(7) Uani 1 1 d . . . . .
N3 N 0.5235(2) 0.18137(12) 0.80083(15) 0.0473(6) Uani 1 1 d . . . . .
N4 N 0.7840(2) 0.07741(12) 0.68202(14) 0.0409(6) Uani 1 1 d . . . . .
O1 O 0.81175(19) 0.17858(11) 0.84787(13) 0.0577(6) Uani 1 1 d . . . . .
Si1 Si 0.47088(9) 0.19230(6) 0.89344(7) 0.0692(3) Uani 1 1 d . . . . .
Si2 Si 0.48775(8) 0.24121(5) 0.72685(7) 0.0588(3) Uani 1 1 d . . . . .
Si3 Si 0.70797(8) 0.04726(5) 0.59570(5) 0.0521(2) Uani 1 1 d . . . . .
Si4 Si 0.93981(8) 0.09325(5) 0.68526(5) 0.0464(2) Uani 1 1 d . . . . .
Y1 Y 0.68301(2) 0.10564(2) 0.79011(2) 0.03855(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
C1 H1 0.9300 . ?
C1 C2 1.372(5) . ?
C1 N1 1.343(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(5) . ?
C5 C6 1.499(5) . ?
C5 N1 1.344(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.521(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.469(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.523(5) . ?
C9 C10 1.413(6) . ?
C9 N2 1.318(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.344(5) . ?
C11 C12 1.514(5) . ?
C11 O1 1.286(4) . ?
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 Si1 1.882(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.876(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.875(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si2 1.885(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.866(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.872(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.876(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.869(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.877(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.869(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.873(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.865(3) . ?
N1 Y1 2.483(2) . ?
N2 Y1 2.413(3) . ?
N3 Si1 1.707(3) . ?
N3 Si2 1.707(3) . ?
N3 Y1 2.274(2) . ?
N4 Si3 1.717(2) . ?
N4 Si4 1.725(2) . ?
N4 Y1 2.252(2) . ?
O1 Y1 2.154(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 H1 118.2 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 122.6(3) . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 116.4(3) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.1(3) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C7 C6 112.8(3) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C10 C9 C8 115.6(4) . . ?
N2 C9 C8 120.0(4) . . ?
N2 C9 C10 124.4(3) . . ?
C9 C10 H10 116.1 . . ?
C11 C10 C9 127.9(4) . . ?
C11 C10 H10 116.1 . . ?
C10 C11 C12 121.8(4) . . ?
O1 C11 C10 123.7(4) . . ?
O1 C11 C12 114.5(4) . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Y1 123.0(2) . . ?
C5 N1 Y1 118.5(2) . . ?
C7 N2 Y1 118.5(2) . . ?
C9 N2 C7 116.5(3) . . ?
C9 N2 Y1 124.7(2) . . ?
Si1 N3 Si2 120.51(14) . . ?
Si1 N3 Y1 117.17(13) . . ?
Si2 N3 Y1 119.98(13) . . ?
Si3 N4 Si4 120.19(14) . . ?
Si3 N4 Y1 121.58(12) . . ?
Si4 N4 Y1 118.04(12) . . ?
C11 O1 Y1 136.0(2) . . ?
C14 Si1 C13 105.3(2) . . ?
C15 Si1 C13 108.2(2) . . ?
C15 Si1 C14 105.0(2) . . ?
N3 Si1 C13 113.15(18) . . ?
N3 Si1 C14 110.73(16) . . ?
N3 Si1 C15 113.75(17) . . ?
C17 Si2 C16 103.58(18) . . ?
C17 Si2 C18 108.93(19) . . ?
C18 Si2 C16 106.03(19) . . ?
N3 Si2 C16 115.73(17) . . ?
N3 Si2 C17 109.96(14) . . ?
N3 Si2 C18 112.11(16) . . ?
C19 Si3 C21 105.99(19) . . ?
C20 Si3 C19 107.68(18) . . ?
C20 Si3 C21 105.07(18) . . ?
N4 Si3 C19 112.38(15) . . ?
N4 Si3 C20 114.83(15) . . ?
N4 Si3 C21 110.29(14) . . ?
C22 Si4 C23 107.29(17) . . ?
C24 Si4 C22 107.50(18) . . ?
C24 Si4 C23 103.62(17) . . ?
N4 Si4 C22 110.30(14) . . ?
N4 Si4 C23 111.50(14) . . ?
N4 Si4 C24 116.09(15) . . ?
N2 Y1 N1 79.31(9) . . ?
N3 Y1 N1 89.36(9) . . ?
N3 Y1 N2 124.15(9) . . ?
N4 Y1 N1 100.29(9) . . ?
N4 Y1 N2 106.48(9) . . ?
N4 Y1 N3 129.36(9) . . ?
O1 Y1 N1 152.19(9) . . ?
O1 Y1 N2 76.86(9) . . ?
O1 Y1 N3 92.27(8) . . ?
O1 Y1 N4 100.04(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_6_0m
_database_code_depnum_ccdc_archive 'CCDC 1537680'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 Er N4 O Si4'
_chemical_formula_sum            'C24 H51 Er N4 O Si4'
_chemical_formula_weight         691.30
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   9.5144(8)
_cell_length_b                   19.1019(16)
_cell_length_c                   19.2125(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3491.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  0.7838
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30314
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.785
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                7400
_reflns_number_total             8145
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 2989 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(6)
_refine_ls_extinction_coef       0.0048(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+0.6358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.0808(7) 0.9866(3) 0.2261(3) 0.0824(17) Uani 1 1 d . . . . .
H1 H 0.1521 0.9551 0.2367 0.099 Uiso 1 1 calc R . . . .
Er1 Er 0.25586(2) 0.98775(2) 0.07247(2) 0.04260(7) Uani 1 1 d . . . . .
N2 N 0.0498(4) 0.9892(2) 0.00219(19) 0.0516(9) Uani 1 1 d . . . . .
O1 O 0.3328(4) 0.94345(19) -0.02247(17) 0.0644(9) Uani 1 1 d . . . . .
Si1 Si 0.38661(15) 1.13004(7) -0.01469(8) 0.0580(3) Uani 1 1 d . . . . .
C2 C -0.0142(9) 1.0020(5) 0.2755(4) 0.110(2) Uani 1 1 d . . . . .
H2 H -0.0089 0.9808 0.3190 0.132 Uiso 1 1 calc R . . . .
N3 N 0.3456(4) 1.09674(18) 0.0660(2) 0.0492(8) Uani 1 1 d . . . . .
Si2 Si 0.38071(17) 1.14450(8) 0.13905(9) 0.0670(4) Uani 1 1 d . . . . .
C3 C -0.1161(9) 1.0479(6) 0.2617(4) 0.127(3) Uani 1 1 d . . . . .
H3 H -0.1825 1.0590 0.2955 0.153 Uiso 1 1 calc R . . . .
N4 N 0.3145(4) 0.8917(2) 0.1345(2) 0.0507(9) Uani 1 1 d . . . . .
Si3 Si 0.48609(15) 0.88446(8) 0.15984(8) 0.0608(4) Uani 1 1 d . . . . .
C4 C -0.1221(7) 1.0783(4) 0.1977(4) 0.100(2) Uani 1 1 d . . . . .
H4 H -0.1922 1.1108 0.1878 0.120 Uiso 1 1 calc R . . . .
N1 N 0.0775(5) 1.0149(2) 0.1618(2) 0.0617(10) Uani 1 1 d . . . . .
Si4 Si 0.20303(16) 0.82123(7) 0.13541(9) 0.0671(4) Uani 1 1 d . . . . .
C5 C -0.0246(5) 1.0611(3) 0.1476(3) 0.0641(13) Uani 1 1 d . . . . .
C6 C -0.0274(5) 1.0906(3) 0.0757(3) 0.0650(13) Uani 1 1 d . . . . .
H6A H 0.0646 1.1098 0.0654 0.078 Uiso 1 1 calc R . . . .
H6B H -0.0941 1.1290 0.0746 0.078 Uiso 1 1 calc R . . . .
C7 C -0.0659(5) 1.0392(3) 0.0190(3) 0.0646(13) Uani 1 1 d . . . . .
H7A H -0.1481 1.0129 0.0335 0.078 Uiso 1 1 calc R . . . .
H7B H -0.0906 1.0650 -0.0227 0.078 Uiso 1 1 calc R . . . .
C8 C -0.1142(7) 0.9446(4) -0.0867(3) 0.097(2) Uani 1 1 d . . . . .
H8A H -0.1861 0.9343 -0.0532 0.145 Uiso 1 1 calc GR . . . .
H8B H -0.1130 0.9088 -0.1218 0.145 Uiso 1 1 calc GR . . . .
H8C H -0.1331 0.9890 -0.1080 0.145 Uiso 1 1 calc GR . . . .
C9 C 0.0289(6) 0.9471(3) -0.0502(3) 0.0618(13) Uani 1 1 d . . . . .
C10 C 0.1304(7) 0.9010(3) -0.0774(3) 0.0718(15) Uani 1 1 d . . . . .
H10 H 0.0972 0.8658 -0.1065 0.086 Uiso 1 1 calc R . . . .
C11 C 0.2720(7) 0.9020(3) -0.0660(3) 0.0643(13) Uani 1 1 d . . . . .
C12 C 0.3693(8) 0.8537(4) -0.1054(4) 0.100(2) Uani 1 1 d . . . . .
H12A H 0.4456 0.8803 -0.1246 0.151 Uiso 1 1 calc GR . . . .
H12B H 0.3183 0.8314 -0.1424 0.151 Uiso 1 1 calc GR . . . .
H12C H 0.4056 0.8187 -0.0743 0.151 Uiso 1 1 calc GR . . . .
C14 C 0.2591(7) 1.1025(3) -0.0841(2) 0.0833(17) Uani 1 1 d . . . . .
H14A H 0.2607 1.0525 -0.0887 0.125 Uiso 1 1 calc GR . . . .
H14B H 0.2853 1.1235 -0.1276 0.125 Uiso 1 1 calc GR . . . .
H14C H 0.1662 1.1174 -0.0716 0.125 Uiso 1 1 calc GR . . . .
C15 C 0.3853(9) 1.2278(3) -0.0207(4) 0.105(2) Uani 1 1 d . . . . .
H15A H 0.2940 1.2451 -0.0082 0.157 Uiso 1 1 calc GR . . . .
H15B H 0.4068 1.2417 -0.0676 0.157 Uiso 1 1 calc GR . . . .
H15C H 0.4544 1.2468 0.0104 0.157 Uiso 1 1 calc GR . . . .
C16 C 0.5661(6) 1.1008(4) -0.0427(4) 0.092(2) Uani 1 1 d . . . . .
H16A H 0.6349 1.1179 -0.0103 0.138 Uiso 1 1 calc GR . . . .
H16B H 0.5860 1.1190 -0.0883 0.138 Uiso 1 1 calc GR . . . .
H16C H 0.5693 1.0506 -0.0439 0.138 Uiso 1 1 calc GR . . . .
C17 C 0.2424(9) 1.2103(4) 0.1603(4) 0.123(3) Uani 1 1 d . . . . .
H17A H 0.2244 1.2389 0.1202 0.185 Uiso 1 1 calc GR . . . .
H17B H 0.2740 1.2393 0.1980 0.185 Uiso 1 1 calc GR . . . .
H17C H 0.1576 1.1866 0.1737 0.185 Uiso 1 1 calc GR . . . .
C18 C 0.5526(7) 1.1925(4) 0.1361(4) 0.111(3) Uani 1 1 d . . . . .
H18A H 0.6241 1.1621 0.1180 0.167 Uiso 1 1 calc GR . . . .
H18B H 0.5779 1.2071 0.1822 0.167 Uiso 1 1 calc GR . . . .
H18C H 0.5437 1.2328 0.1066 0.167 Uiso 1 1 calc GR . . . .
C19 C 0.3973(10) 1.0860(4) 0.2171(3) 0.118(3) Uani 1 1 d . . . . .
H19A H 0.3091 1.0842 0.2413 0.177 Uiso 1 1 calc GR . . . .
H19B H 0.4684 1.1041 0.2477 0.177 Uiso 1 1 calc GR . . . .
H19C H 0.4229 1.0397 0.2024 0.177 Uiso 1 1 calc GR . . . .
C20 C 0.5947(6) 0.9502(4) 0.1110(3) 0.0842(18) Uani 1 1 d . . . . .
H20A H 0.6006 0.9367 0.0629 0.126 Uiso 1 1 calc GR . . . .
H20B H 0.6875 0.9519 0.1306 0.126 Uiso 1 1 calc GR . . . .
H20C H 0.5517 0.9955 0.1145 0.126 Uiso 1 1 calc GR . . . .
C21 C 0.5138(7) 0.8998(4) 0.2554(3) 0.093(2) Uani 1 1 d . . . . .
H21A H 0.4766 0.9447 0.2680 0.140 Uiso 1 1 calc GR . . . .
H21B H 0.6126 0.8984 0.2656 0.140 Uiso 1 1 calc GR . . . .
H21C H 0.4665 0.8640 0.2815 0.140 Uiso 1 1 calc GR . . . .
C22 C 0.5718(7) 0.7983(4) 0.1421(4) 0.104(2) Uani 1 1 d . . . . .
H22A H 0.5212 0.7619 0.1658 0.156 Uiso 1 1 calc GR . . . .
H22B H 0.6671 0.7994 0.1585 0.156 Uiso 1 1 calc GR . . . .
H22C H 0.5711 0.7894 0.0930 0.156 Uiso 1 1 calc GR . . . .
C23 C 0.1946(9) 0.7759(4) 0.2209(4) 0.138(4) Uani 1 1 d . . . . .
H23A H 0.2882 0.7660 0.2368 0.207 Uiso 1 1 calc GR . . . .
H23B H 0.1435 0.7328 0.2159 0.207 Uiso 1 1 calc GR . . . .
H23C H 0.1478 0.8054 0.2541 0.207 Uiso 1 1 calc GR . . . .
C24 C 0.0183(6) 0.8459(3) 0.1136(4) 0.094(2) Uani 1 1 d . . . . .
H24A H -0.0137 0.8812 0.1454 0.141 Uiso 1 1 calc GR . . . .
H24B H -0.0410 0.8054 0.1173 0.141 Uiso 1 1 calc GR . . . .
H24C H 0.0146 0.8637 0.0669 0.141 Uiso 1 1 calc GR . . . .
C25 C 0.2485(9) 0.7538(3) 0.0682(4) 0.122(3) Uani 1 1 d . . . . .
H25A H 0.3068 0.7746 0.0331 0.184 Uiso 1 1 calc GR . . . .
H25B H 0.1638 0.7364 0.0473 0.184 Uiso 1 1 calc GR . . . .
H25C H 0.2981 0.7159 0.0899 0.184 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.343(8) . ?
C1 N1 1.349(7) . ?
Er1 N2 2.381(3) . ?
Er1 O1 2.140(3) . ?
Er1 N3 2.254(4) . ?
Er1 N4 2.258(4) . ?
Er1 N1 2.468(4) . ?
N2 C7 1.493(6) . ?
N2 C9 1.304(6) . ?
O1 C11 1.289(6) . ?
Si1 N3 1.720(4) . ?
Si1 C14 1.878(6) . ?
Si1 C15 1.871(6) . ?
Si1 C16 1.876(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.334(11) . ?
N3 Si2 1.707(4) . ?
Si2 C17 1.865(7) . ?
Si2 C18 1.876(7) . ?
Si2 C19 1.878(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(11) . ?
N4 Si3 1.709(4) . ?
N4 Si4 1.714(4) . ?
Si3 C20 1.878(6) . ?
Si3 C21 1.878(6) . ?
Si3 C22 1.868(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(8) . ?
N1 C5 1.341(6) . ?
Si4 C23 1.858(7) . ?
Si4 C24 1.867(6) . ?
Si4 C25 1.874(7) . ?
C5 C6 1.492(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.512(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.532(7) . ?
C9 C10 1.407(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(8) . ?
C11 C12 1.510(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
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 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 H1 118.5 . . ?
C2 C1 N1 123.0(6) . . ?
N1 C1 H1 118.5 . . ?
N2 Er1 N1 79.95(14) . . ?
O1 Er1 N2 78.64(13) . . ?
O1 Er1 N3 100.87(14) . . ?
O1 Er1 N4 92.55(14) . . ?
O1 Er1 N1 155.62(14) . . ?
N3 Er1 N2 105.66(13) . . ?
N3 Er1 N4 133.33(13) . . ?
N3 Er1 N1 96.02(14) . . ?
N4 Er1 N2 120.82(13) . . ?
N4 Er1 N1 88.47(14) . . ?
C7 N2 Er1 119.5(3) . . ?
C9 N2 Er1 123.8(3) . . ?
C9 N2 C7 116.7(4) . . ?
C11 O1 Er1 130.0(3) . . ?
N3 Si1 C14 112.9(2) . . ?
N3 Si1 C15 115.1(3) . . ?
N3 Si1 C16 110.8(3) . . ?
C15 Si1 C14 103.4(3) . . ?
C15 Si1 C16 106.6(3) . . ?
C16 Si1 C14 107.5(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2 120.2 . . ?
Si1 N3 Er1 118.51(19) . . ?
Si2 N3 Er1 121.5(2) . . ?
Si2 N3 Si1 119.9(2) . . ?
N3 Si2 C17 113.7(3) . . ?
N3 Si2 C18 114.0(3) . . ?
N3 Si2 C19 110.8(3) . . ?
C17 Si2 C18 107.0(4) . . ?
C17 Si2 C19 106.6(4) . . ?
C18 Si2 C19 104.0(4) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
Si3 N4 Er1 116.9(2) . . ?
Si3 N4 Si4 121.6(2) . . ?
Si4 N4 Er1 119.38(18) . . ?
N4 Si3 C20 109.2(2) . . ?
N4 Si3 C21 113.6(3) . . ?
N4 Si3 C22 115.9(3) . . ?
C20 Si3 C21 107.9(3) . . ?
C22 Si3 C20 104.9(3) . . ?
C22 Si3 C21 104.7(3) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(7) . . ?
C5 C4 H4 120.0 . . ?
C1 N1 Er1 122.5(4) . . ?
C5 N1 C1 117.8(5) . . ?
C5 N1 Er1 119.7(4) . . ?
N4 Si4 C23 113.7(3) . . ?
N4 Si4 C24 112.5(2) . . ?
N4 Si4 C25 113.0(3) . . ?
C23 Si4 C24 106.0(4) . . ?
C23 Si4 C25 107.3(4) . . ?
C24 Si4 C25 103.7(4) . . ?
C4 C5 C6 123.0(6) . . ?
N1 C5 C4 120.3(6) . . ?
N1 C5 C6 116.7(4) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C5 C6 C7 115.2(4) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
N2 C7 C6 113.1(4) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
N2 C9 C8 120.6(5) . . ?
N2 C9 C10 124.6(5) . . ?
C10 C9 C8 114.8(5) . . ?
C9 C10 H10 116.2 . . ?
C11 C10 C9 127.6(5) . . ?
C11 C10 H10 116.2 . . ?
O1 C11 C10 123.7(5) . . ?
O1 C11 C12 115.2(6) . . ?
C10 C11 C12 121.1(6) . . ?
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 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C25 H25A 109.5 . . ?
Si4 C25 H25B 109.5 . . ?
Si4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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_4_0m
_database_code_depnum_ccdc_archive 'CCDC 1537678'
_audit_update_record             
;
2017-06-17 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 Gd N4 O Si4'
_chemical_formula_sum            'C24 H51 Gd N4 O Si4'
_chemical_formula_weight         681.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.8027(16)
_cell_length_b                   12.4348(12)
_cell_length_c                   17.2821(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.2840(10)
_cell_angle_gamma                90
_cell_volume                     3541.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.682
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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                6807
_reflns_number_total             8246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00266(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8246
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+0.8161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0593
_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
 C19-C20 \\sim C20-C21 \\sim C21-C19 \\sim C19'-C20' \\sim C20'-C21' \\sim
C21'-C19'
 with sigma of 0.02
 Si3-C19 \\sim Si3-C20 \\sim Si3-C21 \\sim Si3-C19' \\sim Si3-C20' \\sim
Si3-C21'
 with sigma of 0.02
3. Rigid bond restraints
 Si2, C16, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si3, C19, C20, C21, C19', C20', C21'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Si2 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Si3 \\sim C19 \\sim C20 \\sim C21 \\sim C19' \\sim C20' \\sim C21': within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C19')=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20')=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C21')=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C19'(H19D,H19E,H19F), C20'(H20D,H20E,H20F), C21'(H21D,H21E,H21F), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.90414(17) 0.8217(2) 0.51786(18) 0.0677(7) Uani 1 1 d . . . . .
H1 H 0.9130 0.8421 0.5706 0.081 Uiso 1 1 calc R . . . .
C2 C 0.9594(2) 0.8521(3) 0.4737(2) 0.0821(9) Uani 1 1 d . . . . .
H2 H 1.0050 0.8920 0.4959 0.099 Uiso 1 1 calc R . . . .
C3 C 0.9461(2) 0.8226(3) 0.3964(2) 0.0977(11) Uani 1 1 d . . . . .
H3 H 0.9827 0.8423 0.3649 0.117 Uiso 1 1 calc R . . . .
C4 C 0.8791(2) 0.7641(3) 0.3657(2) 0.0909(10) Uani 1 1 d . . . . .
H4 H 0.8692 0.7444 0.3127 0.109 Uiso 1 1 calc R . . . .
C5 C 0.82535(18) 0.7339(2) 0.41336(16) 0.0634(7) Uani 1 1 d . . . . .
C6 C 0.7519(2) 0.6683(3) 0.38379(17) 0.0797(9) Uani 1 1 d . . . . .
H6A H 0.7485 0.6116 0.4215 0.096 Uiso 1 1 calc R . . . .
H6B H 0.7575 0.6345 0.3346 0.096 Uiso 1 1 calc R . . . .
C7 C 0.6737(2) 0.7324(3) 0.37024(18) 0.0886(10) Uani 1 1 d . . . . .
H7A H 0.6814 0.7983 0.3426 0.106 Uiso 1 1 calc R . . . .
H7B H 0.6315 0.6911 0.3367 0.106 Uiso 1 1 calc R . . . .
C8 C 0.5342(3) 0.8530(5) 0.3579(3) 0.154(2) Uani 1 1 d . . . . .
H8A H 0.5693 0.9011 0.3367 0.232 Uiso 1 1 calc GR . . . .
H8B H 0.4861 0.8908 0.3644 0.232 Uiso 1 1 calc GR . . . .
H8C H 0.5195 0.7939 0.3223 0.232 Uiso 1 1 calc GR . . . .
C9 C 0.5781(2) 0.8108(3) 0.4374(2) 0.0848(10) Uani 1 1 d . . . . .
C10 C 0.5379(2) 0.8298(3) 0.5005(3) 0.0968(11) Uani 1 1 d . . . . .
H10 H 0.4971 0.8815 0.4916 0.116 Uiso 1 1 calc R . . . .
C11 C 0.55146(19) 0.7819(3) 0.5726(2) 0.0809(9) Uani 1 1 d . . . . .
C12 C 0.4964(2) 0.8016(4) 0.6297(3) 0.1279(17) Uani 1 1 d . . . . .
H12A H 0.4776 0.7341 0.6462 0.192 Uiso 1 1 calc GR . . . .
H12B H 0.4508 0.8439 0.6047 0.192 Uiso 1 1 calc GR . . . .
H12C H 0.5256 0.8395 0.6749 0.192 Uiso 1 1 calc GR . . . .
C13 C 0.8950(2) 0.4257(3) 0.5115(3) 0.1152(13) Uani 1 1 d . . . . .
H13A H 0.8637 0.3627 0.4936 0.173 Uiso 1 1 calc GR . . . .
H13B H 0.9510 0.4063 0.5278 0.173 Uiso 1 1 calc GR . . . .
H13C H 0.8895 0.4771 0.4693 0.173 Uiso 1 1 calc GR . . . .
C14 C 0.8733(2) 0.3856(3) 0.6798(2) 0.1060(12) Uani 1 1 d . . . . .
H14A H 0.8617 0.4187 0.7265 0.159 Uiso 1 1 calc GR . . . .
H14B H 0.9286 0.3614 0.6896 0.159 Uiso 1 1 calc GR . . . .
H14C H 0.8377 0.3254 0.6654 0.159 Uiso 1 1 calc GR . . . .
C15 C 0.93010(18) 0.5979(3) 0.6330(2) 0.0907(10) Uani 1 1 d . . . . .
H15A H 0.9460 0.6328 0.5889 0.136 Uiso 1 1 calc GR . . . .
H15B H 0.9772 0.5690 0.6672 0.136 Uiso 1 1 calc GR . . . .
H15C H 0.9044 0.6492 0.6617 0.136 Uiso 1 1 calc GR . . . .
C16 C 0.7066(3) 0.3060(3) 0.5228(3) 0.1207(15) Uani 1 1 d . U . . .
H16A H 0.7275 0.3106 0.4750 0.181 Uiso 1 1 calc GR . . . .
H16B H 0.6592 0.2612 0.5141 0.181 Uiso 1 1 calc GR . . . .
H16C H 0.7472 0.2755 0.5638 0.181 Uiso 1 1 calc GR . . . .
C17 C 0.60098(19) 0.4904(3) 0.4683(2) 0.0928(10) Uani 1 1 d . U . . .
H17A H 0.5847 0.5623 0.4782 0.139 Uiso 1 1 calc GR . . . .
H17B H 0.5548 0.4435 0.4621 0.139 Uiso 1 1 calc GR . . . .
H17C H 0.6229 0.4895 0.4211 0.139 Uiso 1 1 calc GR . . . .
C18 C 0.6304(2) 0.4276(4) 0.6403(2) 0.1208(14) Uani 1 1 d . U . . .
H18A H 0.6680 0.3948 0.6826 0.181 Uiso 1 1 calc GR . . . .
H18B H 0.5832 0.3828 0.6264 0.181 Uiso 1 1 calc GR . . . .
H18C H 0.6146 0.4968 0.6568 0.181 Uiso 1 1 calc GR . . . .
C19 C 0.7617(8) 0.6561(6) 0.7661(8) 0.092(3) Uani 0.613(18) 1 d D U P A 1
H19A H 0.7044 0.6502 0.7462 0.137 Uiso 0.613(18) 1 calc GR . P A 1
H19B H 0.7740 0.6312 0.8197 0.137 Uiso 0.613(18) 1 calc GR . P A 1
H19C H 0.7904 0.6131 0.7344 0.137 Uiso 0.613(18) 1 calc GR . P A 1
C20 C 0.9036(5) 0.8110(10) 0.8099(7) 0.118(3) Uani 0.613(18) 1 d D U P A 1
H20A H 0.9358 0.7705 0.7801 0.177 Uiso 0.613(18) 1 calc GR . P A 1
H20B H 0.9119 0.7838 0.8628 0.177 Uiso 0.613(18) 1 calc GR . P A 1
H20C H 0.9194 0.8853 0.8110 0.177 Uiso 0.613(18) 1 calc GR . P A 1
C21 C 0.7369(9) 0.8758(8) 0.8269(6) 0.123(3) Uani 0.613(18) 1 d D U P A 1
H21A H 0.7590 0.9471 0.8347 0.185 Uiso 0.613(18) 1 calc GR . P A 1
H21B H 0.7422 0.8403 0.8770 0.185 Uiso 0.613(18) 1 calc GR . P A 1
H21C H 0.6806 0.8799 0.8023 0.185 Uiso 0.613(18) 1 calc GR . P A 1
C19' C 0.8000(13) 0.6457(8) 0.7710(12) 0.093(4) Uani 0.387(18) 1 d D U P A 2
H19D H 0.7525 0.6141 0.7392 0.140 Uiso 0.387(18) 1 calc GR . P A 2
H19E H 0.8035 0.6251 0.8251 0.140 Uiso 0.387(18) 1 calc GR . P A 2
H19F H 0.8474 0.6211 0.7531 0.140 Uiso 0.387(18) 1 calc GR . P A 2
C20' C 0.8823(9) 0.8485(14) 0.8352(9) 0.109(4) Uani 0.387(18) 1 d D U P A 2
H20D H 0.9313 0.8328 0.8166 0.163 Uiso 0.387(18) 1 calc GR . P A 2
H20E H 0.8839 0.8137 0.8851 0.163 Uiso 0.387(18) 1 calc GR . P A 2
H20F H 0.8776 0.9248 0.8415 0.163 Uiso 0.387(18) 1 calc GR . P A 2
C21' C 0.7011(9) 0.8306(17) 0.8081(9) 0.113(4) Uani 0.387(18) 1 d D U P A 2
H21D H 0.6523 0.8119 0.7716 0.170 Uiso 0.387(18) 1 calc GR . P A 2
H21E H 0.7006 0.9060 0.8199 0.170 Uiso 0.387(18) 1 calc GR . P A 2
H21F H 0.7041 0.7899 0.8558 0.170 Uiso 0.387(18) 1 calc GR . P A 2
C22 C 0.8741(2) 1.0431(3) 0.6697(3) 0.1169(14) Uani 1 1 d . . . . .
H22A H 0.8862 1.0547 0.7256 0.175 Uiso 1 1 calc GR . . . .
H22B H 0.8717 1.1111 0.6429 0.175 Uiso 1 1 calc GR . . . .
H22C H 0.9157 0.9994 0.6548 0.175 Uiso 1 1 calc GR . . . .
C23 C 0.7022(3) 1.0543(3) 0.6875(3) 0.146(2) Uani 1 1 d . . . . .
H23A H 0.6497 1.0208 0.6771 0.219 Uiso 1 1 calc GR . . . .
H23B H 0.6981 1.1255 0.6657 0.219 Uiso 1 1 calc GR . . . .
H23C H 0.7218 1.0582 0.7435 0.219 Uiso 1 1 calc GR . . . .
C24 C 0.7392(2) 0.9925(2) 0.5335(2) 0.1026(12) Uani 1 1 d . . . . .
H24A H 0.7689 0.9452 0.5057 0.154 Uiso 1 1 calc GR . . . .
H24B H 0.7484 1.0657 0.5199 0.154 Uiso 1 1 calc GR . . . .
H24C H 0.6823 0.9765 0.5193 0.154 Uiso 1 1 calc GR . . . .
Gd1 Gd 0.73321(2) 0.71264(2) 0.57135(2) 0.04550(5) Uani 1 1 d . . . . .
N1 N 0.83782(14) 0.76398(17) 0.48891(12) 0.0587(5) Uani 1 1 d . . . . .
N2 N 0.64667(14) 0.75972(18) 0.44372(13) 0.0633(6) Uani 1 1 d . . . . .
N3 N 0.76023(12) 0.53213(15) 0.57285(11) 0.0531(5) Uani 1 1 d . . . . .
N4 N 0.77897(12) 0.84062(15) 0.66665(11) 0.0529(5) Uani 1 1 d . . . . .
O1 O 0.61051(12) 0.71633(17) 0.59632(12) 0.0764(6) Uani 1 1 d . . . . .
Si1 Si 0.85726(5) 0.48633(6) 0.59683(5) 0.06393(19) Uani 1 1 d . . . . .
Si2 Si 0.67938(5) 0.44386(6) 0.55279(5) 0.0682(2) Uani 1 1 d . U . . .
Si3 Si 0.79317(6) 0.79840(7) 0.76236(5) 0.0716(2) Uani 1 1 d D U . . .
Si4 Si 0.77404(5) 0.97336(6) 0.64163(5) 0.06321(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.366(4) . ?
C1 N1 1.338(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.359(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 C6 1.484(4) . ?
C5 N1 1.335(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.515(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.469(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C9 1.520(5) . ?
C9 C10 1.410(5) . ?
C9 N2 1.301(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(5) . ?
C11 C12 1.500(5) . ?
C11 O1 1.288(4) . ?
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 Si1 1.874(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 Si1 1.882(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si1 1.875(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si2 1.874(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si2 1.857(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si2 1.869(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si3 1.851(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si3 1.883(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si3 1.864(6) . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C19' Si3 1.906(10) . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C20' Si3 1.865(9) . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C21' Si3 1.913(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si4 1.869(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 Si4 1.864(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 Si4 1.860(4) . ?
Gd1 N1 2.551(2) . ?
Gd1 N2 2.463(2) . ?
Gd1 N3 2.2892(19) . ?
Gd1 N4 2.3109(19) . ?
Gd1 O1 2.188(2) . ?
N3 Si1 1.700(2) . ?
N3 Si2 1.728(2) . ?
N4 Si3 1.707(2) . ?
N4 Si4 1.704(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 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 122.6(3) . . ?
N1 C5 C4 120.6(3) . . ?
N1 C5 C6 116.9(2) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.7(3) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C7 C6 113.1(2) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
C10 C9 C8 114.8(3) . . ?
N2 C9 C8 120.6(4) . . ?
N2 C9 C10 124.5(3) . . ?
C9 C10 H10 116.0 . . ?
C11 C10 C9 128.0(3) . . ?
C11 C10 H10 116.0 . . ?
C10 C11 C12 121.2(4) . . ?
O1 C11 C10 123.3(3) . . ?
O1 C11 C12 115.4(4) . . ?
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 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
Si3 C19' H19D 109.5 . . ?
Si3 C19' H19E 109.5 . . ?
Si3 C19' H19F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
Si3 C20' H20D 109.5 . . ?
Si3 C20' H20E 109.5 . . ?
Si3 C20' H20F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
Si3 C21' H21D 109.5 . . ?
Si3 C21' H21E 109.5 . . ?
Si3 C21' H21F 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
N2 Gd1 N1 77.93(8) . . ?
N3 Gd1 N1 95.45(7) . . ?
N3 Gd1 N2 108.91(7) . . ?
N3 Gd1 N4 129.02(7) . . ?
N4 Gd1 N1 93.22(7) . . ?
N4 Gd1 N2 122.03(7) . . ?
O1 Gd1 N1 152.10(8) . . ?
O1 Gd1 N2 75.98(8) . . ?
O1 Gd1 N3 102.17(7) . . ?
O1 Gd1 N4 92.29(7) . . ?
C1 N1 Gd1 122.68(18) . . ?
C5 N1 C1 118.4(2) . . ?
C5 N1 Gd1 118.86(18) . . ?
C7 N2 Gd1 119.40(19) . . ?
C9 N2 C7 117.3(3) . . ?
C9 N2 Gd1 123.3(2) . . ?
Si1 N3 Gd1 120.66(10) . . ?
Si1 N3 Si2 120.99(12) . . ?
Si2 N3 Gd1 118.31(10) . . ?
Si3 N4 Gd1 116.28(10) . . ?
Si4 N4 Gd1 119.56(10) . . ?
Si4 N4 Si3 122.30(11) . . ?
C11 O1 Gd1 130.3(2) . . ?
C13 Si1 C14 108.18(19) . . ?
C13 Si1 C15 105.15(18) . . ?
C15 Si1 C14 104.57(16) . . ?
N3 Si1 C13 113.50(15) . . ?
N3 Si1 C14 113.32(15) . . ?
N3 Si1 C15 111.44(13) . . ?
C17 Si2 C16 104.00(19) . . ?
C17 Si2 C18 108.20(19) . . ?
C18 Si2 C16 107.2(2) . . ?
N3 Si2 C16 114.31(16) . . ?
N3 Si2 C17 111.63(12) . . ?
N3 Si2 C18 111.11(15) . . ?
C19 Si3 C20 109.2(4) . . ?
C19 Si3 C21 106.9(4) . . ?
C21 Si3 C20 105.5(3) . . ?
C19' Si3 C21' 102.5(6) . . ?
C20' Si3 C19' 104.6(6) . . ?
C20' Si3 C21' 105.0(5) . . ?
N4 Si3 C19 109.9(4) . . ?
N4 Si3 C20 109.6(4) . . ?
N4 Si3 C21 115.5(3) . . ?
N4 Si3 C19' 112.1(6) . . ?
N4 Si3 C20' 119.5(5) . . ?
N4 Si3 C21' 111.4(5) . . ?
C23 Si4 C22 105.3(2) . . ?
C24 Si4 C22 106.91(19) . . ?
C24 Si4 C23 104.8(2) . . ?
N4 Si4 C22 112.77(15) . . ?
N4 Si4 C23 114.72(16) . . ?
N4 Si4 C24 111.66(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

