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

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

data_nkn150
_database_code_depnum_ccdc_archive 'CCDC 1904969'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2017-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1

# start Validation Reply Form
_vrf_PLAT342_nkn150              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: Many twisting t-Bu groups, modelling of disorder not reasonable.
;
_vrf_PLAT987_nkn150              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: No applicable twin law detected. Twin integration fails due to
virtually identical unit cells. 
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H106 N8 O Si8 Sm2, 0.5(C7 H8)'
_chemical_formula_sum            'C50 H106 N8 O Si8 Sm2'
_chemical_formula_weight         1360.84
_chemical_absolute_configuration .
_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      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   10.5585(7)
_cell_length_b                   20.1286(14)
_cell_length_c                   34.786(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7393.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      1.17
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.1221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            17973
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.111
_diffrn_reflns_theta_min         1.169
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.787
_reflns_number_gt                4872
_reflns_number_total             9097
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.70.0.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         2.228
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 
;
 Flack x determined using 1305 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.23(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         9097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.62254(10) 0.28889(4) 0.37286(3) 0.0516(3) Uani 1 1 d . . . . .
Si1 Si 0.5901(6) 0.1300(3) 0.33118(18) 0.0599(15) Uani 1 1 d . . . . .
Si2 Si 0.4551(6) 0.1651(3) 0.40672(19) 0.0565(14) Uani 1 1 d . . . . .
Si3 Si 0.8771(7) 0.2556(3) 0.43224(17) 0.0577(13) Uani 1 1 d . . . . .
Si4 Si 0.7337(7) 0.3870(3) 0.4421(2) 0.0680(18) Uani 1 1 d . . . . .
O O 0.500000 0.500000 0.2766(6) 0.057(5) Uani 1 2 d S T P . .
N1 N 0.6933(16) 0.3505(8) 0.3188(5) 0.051(4) Uani 1 1 d . . . . .
N2 N 0.4857(18) 0.3517(7) 0.3304(5) 0.056(4) Uani 1 1 d . . . . .
N3 N 0.5511(17) 0.1821(7) 0.3689(6) 0.062(5) Uani 1 1 d . . . . .
N4 N 0.7637(17) 0.3111(9) 0.4217(6) 0.064(5) Uani 1 1 d . . . . .
C1 C 0.5752(18) 0.3638(8) 0.3060(6) 0.047(5) Uani 1 1 d . . . . .
C2 C 0.5573(18) 0.3842(10) 0.2659(6) 0.054(5) Uani 1 1 d . . . . .
C3 C 0.5247(17) 0.4461(8) 0.2530(6) 0.047(4) Uani 1 1 d . . . . .
C4 C 0.5150(19) 0.4644(9) 0.2140(6) 0.052(5) Uani 1 1 d . . . . .
C5 C 0.539(2) 0.4181(11) 0.1862(6) 0.059(5) Uani 1 1 d . . . . .
H5 H 0.537400 0.429616 0.159741 0.071 Uiso 1 1 calc R . . . .
C6 C 0.567(2) 0.3534(9) 0.1980(7) 0.059(6) Uani 1 1 d . . . . .
H6 H 0.577296 0.319210 0.179404 0.071 Uiso 1 1 calc R . . . .
C7 C 0.5785(19) 0.3394(9) 0.2357(6) 0.052(5) Uani 1 1 d . . . . .
H7 H 0.603122 0.295503 0.242363 0.062 Uiso 1 1 calc R . . . .
C8 C 0.803(2) 0.3749(9) 0.2989(6) 0.053(5) Uani 1 1 d . . . . .
H8 H 0.787169 0.370262 0.270715 0.064 Uiso 1 1 calc R . . . .
C9 C 0.920(2) 0.3357(15) 0.3081(8) 0.079(7) Uani 1 1 d . . . . .
H9A H 0.933267 0.335635 0.336016 0.119 Uiso 1 1 calc GR . . . .
H9B H 0.993036 0.355861 0.295391 0.119 Uiso 1 1 calc GR . . . .
H9C H 0.909136 0.289955 0.299081 0.119 Uiso 1 1 calc GR . . . .
C10 C 0.824(2) 0.4499(13) 0.3074(8) 0.077(7) Uani 1 1 d . . . . .
H10A H 0.743908 0.473689 0.304667 0.115 Uiso 1 1 calc GR . . . .
H10B H 0.886176 0.467957 0.289150 0.115 Uiso 1 1 calc GR . . . .
H10C H 0.856255 0.455253 0.333647 0.115 Uiso 1 1 calc GR . . . .
C11 C 0.3523(17) 0.3587(10) 0.3206(6) 0.052(5) Uani 1 1 d . . . . .
H11 H 0.347022 0.389181 0.297912 0.062 Uiso 1 1 calc R . . . .
C12 C 0.275(2) 0.3890(12) 0.3522(7) 0.071(6) Uani 1 1 d . . . . .
H12A H 0.284362 0.362582 0.375651 0.106 Uiso 1 1 calc GR . . . .
H12B H 0.185326 0.389663 0.344549 0.106 Uiso 1 1 calc GR . . . .
H12C H 0.303624 0.434513 0.356945 0.106 Uiso 1 1 calc GR . . . .
C13 C 0.2974(18) 0.2907(10) 0.3080(7) 0.064(5) Uani 1 1 d . . . . .
H13A H 0.347048 0.273196 0.286470 0.096 Uiso 1 1 calc GR . . . .
H13B H 0.209079 0.296380 0.299990 0.096 Uiso 1 1 calc GR . . . .
H13C H 0.301347 0.259544 0.329617 0.096 Uiso 1 1 calc GR . . . .
C14 C 0.704(3) 0.1737(11) 0.2986(8) 0.076(7) Uani 1 1 d . . . . .
H14A H 0.672687 0.218647 0.293389 0.114 Uiso 1 1 calc GR . . . .
H14B H 0.710886 0.149032 0.274432 0.114 Uiso 1 1 calc GR . . . .
H14C H 0.786874 0.176154 0.311014 0.114 Uiso 1 1 calc GR . . . .
C15 C 0.451(2) 0.1059(10) 0.3005(8) 0.070(6) Uani 1 1 d . . . . .
H15A H 0.385675 0.085451 0.316658 0.105 Uiso 1 1 calc GR . . . .
H15B H 0.478432 0.074124 0.280869 0.105 Uiso 1 1 calc GR . . . .
H15C H 0.416275 0.145575 0.288024 0.105 Uiso 1 1 calc GR . . . .
C16 C 0.669(2) 0.0512(12) 0.3482(7) 0.074(7) Uani 1 1 d . . . . .
H16A H 0.743373 0.062491 0.363907 0.110 Uiso 1 1 calc GR . . . .
H16B H 0.696544 0.025051 0.325892 0.110 Uiso 1 1 calc GR . . . .
H16C H 0.609504 0.025212 0.363555 0.110 Uiso 1 1 calc GR . . . .
C17 C 0.289(2) 0.1386(10) 0.3938(7) 0.066(6) Uani 1 1 d . . . . .
H17A H 0.247968 0.174081 0.379203 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.241381 0.129867 0.417386 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.292860 0.098162 0.378197 0.099 Uiso 1 1 calc GR . . . .
C18 C 0.517(3) 0.1014(9) 0.4400(6) 0.065(6) Uani 1 1 d . . . . .
H18A H 0.520784 0.058432 0.426804 0.097 Uiso 1 1 calc GR . . . .
H18B H 0.461703 0.098098 0.462414 0.097 Uiso 1 1 calc GR . . . .
H18C H 0.602724 0.114049 0.448303 0.097 Uiso 1 1 calc GR . . . .
C19 C 0.440(3) 0.2470(12) 0.4361(8) 0.074(7) Uani 1 1 d . . . . .
H19A H 0.523970 0.265535 0.440780 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.398272 0.237555 0.460748 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.388617 0.279015 0.421603 0.110 Uiso 1 1 calc GR . . . .
C20 C 0.884(3) 0.1896(11) 0.3911(7) 0.081(7) Uani 1 1 d . . . . .
H20A H 0.806810 0.162876 0.391379 0.122 Uiso 1 1 calc GR . . . .
H20B H 0.957851 0.160685 0.394997 0.122 Uiso 1 1 calc GR . . . .
H20C H 0.891997 0.212260 0.366252 0.122 Uiso 1 1 calc GR . . . .
C21 C 0.842(2) 0.2081(12) 0.4779(6) 0.070(6) Uani 1 1 d . . . . .
H21A H 0.837682 0.239089 0.499592 0.105 Uiso 1 1 calc GR . . . .
H21B H 0.909943 0.175686 0.482579 0.105 Uiso 1 1 calc GR . . . .
H21C H 0.761283 0.184747 0.475302 0.105 Uiso 1 1 calc GR . . . .
C22 C 1.038(2) 0.2954(14) 0.4340(8) 0.082(7) Uani 1 1 d . . . . .
H22A H 1.044580 0.328346 0.413336 0.123 Uiso 1 1 calc GR . . . .
H22B H 1.102977 0.261334 0.430620 0.123 Uiso 1 1 calc GR . . . .
H22C H 1.049132 0.317356 0.458879 0.123 Uiso 1 1 calc GR . . . .
C23 C 0.596(3) 0.4238(12) 0.4159(9) 0.086(8) Uani 1 1 d . . . . .
H23A H 0.610409 0.420864 0.388131 0.128 Uiso 1 1 calc GR . . . .
H23B H 0.585934 0.470443 0.423320 0.128 Uiso 1 1 calc GR . . . .
H23C H 0.518642 0.399216 0.422537 0.128 Uiso 1 1 calc GR . . . .
C24 C 0.697(3) 0.3827(12) 0.4941(9) 0.092(9) Uani 1 1 d . . . . .
H24A H 0.618210 0.357607 0.497876 0.138 Uiso 1 1 calc GR . . . .
H24B H 0.686397 0.427740 0.504299 0.138 Uiso 1 1 calc GR . . . .
H24C H 0.766240 0.360404 0.507625 0.138 Uiso 1 1 calc GR . . . .
C25 C 0.867(3) 0.4478(12) 0.4361(9) 0.089(8) Uani 1 1 d . . . . .
H25A H 0.900530 0.444993 0.409904 0.134 Uiso 1 1 calc GR . . . .
H25B H 0.934708 0.437279 0.454501 0.134 Uiso 1 1 calc GR . . . .
H25C H 0.836117 0.492946 0.440958 0.134 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm Si2 3.275(6) . ?
Sm Si3 3.456(7) . ?
Sm Si4 3.328(7) . ?
Sm N1 2.373(16) . ?
Sm N2 2.423(17) . ?
Sm N3 2.282(14) . ?
Sm N4 2.304(19) . ?
Sm C1 2.816(19) . ?
Si1 N3 1.729(19) . ?
Si1 C14 1.87(3) . ?
Si1 C15 1.88(2) . ?
Si1 C16 1.89(3) . ?
Si2 N3 1.70(2) . ?
Si2 C17 1.88(2) . ?
Si2 C18 1.85(2) . ?
Si2 C19 1.95(2) . ?
Si3 N4 1.68(2) . ?
Si3 C20 1.95(2) . ?
Si3 C21 1.89(2) . ?
Si3 C22 1.88(2) . ?
Si4 N4 1.71(2) . ?
Si4 C23 1.87(3) . ?
Si4 C24 1.85(3) . ?
Si4 C25 1.88(3) . ?
O C3 1.39(2) 2_665 ?
O C3 1.39(2) . ?
N1 C1 1.35(2) . ?
N1 C8 1.44(3) . ?
N2 C1 1.29(2) . ?
N2 C11 1.46(3) . ?
C1 C2 1.47(3) . ?
C2 C3 1.37(3) . ?
C2 C7 1.40(3) . ?
C3 C4 1.41(3) . ?
C4 C4 1.47(4) 2_665 ?
C4 C5 1.37(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.40(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.35(3) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.50(3) . ?
C8 C10 1.55(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.50(3) . ?
C11 C13 1.55(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 Sm Si3 93.28(15) . . ?
Si2 Sm Si4 112.46(17) . . ?
Si4 Sm Si3 53.74(15) . . ?
N1 Sm Si2 148.5(4) . . ?
N1 Sm Si3 109.3(4) . . ?
N1 Sm Si4 98.7(4) . . ?
N1 Sm N2 55.4(6) . . ?
N1 Sm C1 28.6(6) . . ?
N2 Sm Si2 107.1(4) . . ?
N2 Sm Si3 158.4(4) . . ?
N2 Sm Si4 110.0(4) . . ?
N2 Sm C1 27.3(5) . . ?
N3 Sm Si2 29.1(5) . . ?
N3 Sm Si3 96.3(5) . . ?
N3 Sm Si4 136.0(5) . . ?
N3 Sm N1 123.3(7) . . ?
N3 Sm N2 104.9(6) . . ?
N3 Sm N4 116.2(7) . . ?
N3 Sm C1 113.3(6) . . ?
N4 Sm Si2 103.4(4) . . ?
N4 Sm Si3 25.0(5) . . ?
N4 Sm Si4 28.7(5) . . ?
N4 Sm N1 106.2(6) . . ?
N4 Sm N2 137.2(6) . . ?
N4 Sm C1 128.3(6) . . ?
C1 Sm Si2 127.5(4) . . ?
C1 Sm Si3 137.3(4) . . ?
C1 Sm Si4 110.0(4) . . ?
N3 Si1 C14 109.2(9) . . ?
N3 Si1 C15 113.7(10) . . ?
N3 Si1 C16 112.1(10) . . ?
C14 Si1 C15 106.2(12) . . ?
C14 Si1 C16 107.5(12) . . ?
C15 Si1 C16 107.9(10) . . ?
N3 Si2 Sm 40.9(5) . . ?
N3 Si2 C17 115.3(11) . . ?
N3 Si2 C18 114.4(11) . . ?
N3 Si2 C19 106.7(10) . . ?
C17 Si2 Sm 129.1(7) . . ?
C17 Si2 C19 106.6(11) . . ?
C18 Si2 Sm 124.1(8) . . ?
C18 Si2 C17 106.5(11) . . ?
C18 Si2 C19 106.8(11) . . ?
C19 Si2 Sm 65.8(9) . . ?
N4 Si3 Sm 35.5(7) . . ?
N4 Si3 C20 108.7(11) . . ?
N4 Si3 C21 112.4(11) . . ?
N4 Si3 C22 111.5(11) . . ?
C20 Si3 Sm 74.0(9) . . ?
C21 Si3 Sm 116.7(8) . . ?
C21 Si3 C20 106.2(12) . . ?
C22 Si3 Sm 129.7(9) . . ?
C22 Si3 C20 106.2(14) . . ?
C22 Si3 C21 111.4(12) . . ?
N4 Si4 Sm 40.3(7) . . ?
N4 Si4 C23 107.2(11) . . ?
N4 Si4 C24 113.6(11) . . ?
N4 Si4 C25 113.4(11) . . ?
C23 Si4 Sm 66.9(8) . . ?
C23 Si4 C25 105.9(13) . . ?
C24 Si4 Sm 127.2(9) . . ?
C24 Si4 C23 109.3(13) . . ?
C24 Si4 C25 107.2(14) . . ?
C25 Si4 Sm 124.9(10) . . ?
C3 O C3 107(2) 2_665 . ?
C1 N1 Sm 94.2(12) . . ?
C1 N1 C8 121.2(15) . . ?
C8 N1 Sm 144.5(13) . . ?
C1 N2 Sm 93.6(12) . . ?
C1 N2 C11 122.4(17) . . ?
C11 N2 Sm 140.4(12) . . ?
Si1 N3 Sm 122.5(10) . . ?
Si2 N3 Sm 110.0(9) . . ?
Si2 N3 Si1 127.5(9) . . ?
Si3 N4 Sm 119.5(10) . . ?
Si3 N4 Si4 129.5(12) . . ?
Si4 N4 Sm 111.0(10) . . ?
N1 C1 Sm 57.2(10) . . ?
N1 C1 C2 119.3(17) . . ?
N2 C1 Sm 59.2(11) . . ?
N2 C1 N1 114.9(18) . . ?
N2 C1 C2 125.6(18) . . ?
C2 C1 Sm 163.5(13) . . ?
C3 C2 C1 127.0(19) . . ?
C3 C2 C7 112.2(19) . . ?
C7 C2 C1 120.8(17) . . ?
O C3 C4 110.6(15) . . ?
C2 C3 O 124(2) . . ?
C2 C3 C4 125.0(18) . . ?
C3 C4 C4 105.7(10) . 2_665 ?
C5 C4 C3 119.3(18) . . ?
C5 C4 C4 134.9(13) . 2_665 ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 118(2) . . ?
C6 C5 H5 121.1 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(17) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 117.2 . . ?
C6 C7 C2 125.5(18) . . ?
C6 C7 H7 117.2 . . ?
N1 C8 H8 107.6 . . ?
N1 C8 C9 112.3(16) . . ?
N1 C8 C10 110.9(18) . . ?
C9 C8 H8 107.6 . . ?
C9 C8 C10 110.8(19) . . ?
C10 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 107.4 . . ?
N2 C11 C12 113.4(18) . . ?
N2 C11 C13 110.0(16) . . ?
C12 C11 H11 107.4 . . ?
C12 C11 C13 111.2(18) . . ?
C13 C11 H11 107.4 . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 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 . . ?
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 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 15.3 0.0 ?
2 -0.628 0.000 0.500 321.1 47.9 '0.25(C7 H8)'
3 -0.396 0.500 0.000 321.1 47.9 '0.25(C7 H8)'
4 0.237 0.464 0.242 9.5 0.0 ?
5 0.237 0.536 0.758 9.5 0.0 ?
6 0.263 0.036 0.742 9.5 0.0 ?
7 0.263 0.964 0.258 9.5 0.0 ?
8 0.500 0.500 0.500 15.3 0.0 ?
9 0.737 0.036 0.258 9.5 0.0 ?
10 0.737 0.964 0.742 9.5 0.0 ?
11 0.763 0.464 0.758 9.5 0.0 ?
12 0.763 0.536 0.242 9.5 0.0 ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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_nkn289
_database_code_depnum_ccdc_archive 'CCDC 1904970'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruher Institut fuer Technologie
Germany
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-05-01 downloaded from the CCDC.
;
_audit_creation_date             2017-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H75 N4 Si4 Sm, C4 H8 O'
_chemical_formula_sum            'C47 H83 N4 O Si4 Sm'
_chemical_formula_weight         982.88
_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                   12.0107(7)
_cell_length_b                   26.4912(18)
_cell_length_c                   17.3028(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.898(5)
_cell_angle_gamma                90
_cell_volume                     5476.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14437
_cell_measurement_temperature    210
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      1.18
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    1.20
_exptl_absorpt_correction_T_max  0.8701
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.165
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27921
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.619
_diffrn_reflns_theta_min         1.411
_diffrn_ambient_temperature      210.0
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_current           40mA
_diffrn_source_power             2kW
_diffrn_source_voltage           50kV
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6596
_reflns_number_total             10159
_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_data_collection       'STOE X-AREA'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.70.0.0 (STOE, 2017)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXT-2017/1 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      0.857
_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)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C26(H26), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.72266(2) 0.33702(2) 0.18449(2) 0.03639(7) Uani 1 1 d . . . . .
Si1 Si 0.67472(12) 0.40755(5) -0.00028(7) 0.0507(3) Uani 1 1 d . . . . .
Si2 Si 0.89787(12) 0.40060(5) 0.09282(7) 0.0498(3) Uani 1 1 d . . . . .
Si3 Si 0.68534(11) 0.22199(5) 0.12713(8) 0.0510(3) Uani 1 1 d . . . . .
Si4 Si 0.88747(12) 0.22264(5) 0.24345(8) 0.0505(3) Uani 1 1 d . . . . .
N1 N 0.7106(3) 0.39305(11) 0.29386(17) 0.0343(8) Uani 1 1 d . . . . .
N2 N 0.5632(3) 0.34252(12) 0.25839(17) 0.0367(8) Uani 1 1 d . . . . .
N3 N 0.7582(3) 0.38726(12) 0.08097(18) 0.0420(9) Uani 1 1 d . . . . .
N4 N 0.7773(3) 0.25391(12) 0.19200(19) 0.0439(9) Uani 1 1 d . . . . .
C1 C 0.6087(3) 0.37830(14) 0.3078(2) 0.0350(9) Uani 1 1 d . . . . .
C2 C 0.5475(4) 0.39822(15) 0.3730(2) 0.0395(10) Uani 1 1 d . . . . .
C3 C 0.6062(4) 0.41126(17) 0.4444(3) 0.0520(12) Uani 1 1 d . . . . .
H3 H 0.684483 0.407770 0.451668 0.062 Uiso 1 1 calc R . . . .
C4 C 0.5497(5) 0.4291(2) 0.5036(3) 0.0698(16) Uani 1 1 d . . . . .
H4 H 0.589993 0.437417 0.551352 0.084 Uiso 1 1 calc R . . . .
C5 C 0.4363(5) 0.4350(2) 0.4948(3) 0.0708(15) Uani 1 1 d . . . . .
H5 H 0.399003 0.447548 0.535970 0.085 Uiso 1 1 calc R . . . .
C6 C 0.3779(4) 0.42274(19) 0.4261(3) 0.0645(14) Uani 1 1 d . . . . .
H6 H 0.299730 0.426770 0.419594 0.077 Uiso 1 1 calc R . . . .
C7 C 0.4327(4) 0.40431(17) 0.3654(3) 0.0517(12) Uani 1 1 d . . . . .
H7 H 0.391105 0.395778 0.318208 0.062 Uiso 1 1 calc R . . . .
C8 C 0.7568(3) 0.43926(15) 0.3248(2) 0.0370(10) Uani 1 1 d . . . . .
C9 C 0.7039(4) 0.48569(15) 0.3064(2) 0.0406(10) Uani 1 1 d . . . . .
C10 C 0.7512(4) 0.52932(17) 0.3399(3) 0.0578(13) Uani 1 1 d . . . . .
H10 H 0.715282 0.560448 0.329172 0.069 Uiso 1 1 calc R . . . .
C11 C 0.8493(5) 0.52806(18) 0.3884(3) 0.0657(15) Uani 1 1 d . . . . .
H11 H 0.878969 0.557941 0.411471 0.079 Uiso 1 1 calc R . . . .
C12 C 0.9036(4) 0.48317(18) 0.4029(3) 0.0574(13) Uani 1 1 d . . . . .
H12 H 0.971827 0.482957 0.434760 0.069 Uiso 1 1 calc R . . . .
C13 C 0.8614(4) 0.43805(16) 0.3722(2) 0.0436(11) Uani 1 1 d . . . . .
C14 C 0.9241(4) 0.38964(17) 0.3901(3) 0.0493(12) Uani 1 1 d . . . . .
H14 H 0.894443 0.364626 0.350776 0.059 Uiso 1 1 calc R . . . .
C15 C 0.9075(5) 0.3679(2) 0.4686(3) 0.0782(17) Uani 1 1 d . . . . .
H15A H 0.922398 0.393632 0.508107 0.117 Uiso 1 1 calc GR . . . .
H15B H 0.958438 0.339764 0.479701 0.117 Uiso 1 1 calc GR . . . .
H15C H 0.830957 0.356133 0.468446 0.117 Uiso 1 1 calc GR . . . .
C16 C 1.0493(4) 0.3952(2) 0.3824(3) 0.0748(17) Uani 1 1 d . . . . .
H16A H 1.059533 0.410140 0.332433 0.112 Uiso 1 1 calc GR . . . .
H16B H 1.084570 0.362271 0.386282 0.112 Uiso 1 1 calc GR . . . .
H16C H 1.083048 0.416829 0.423621 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.5996(4) 0.49025(16) 0.2489(2) 0.0457(11) Uani 1 1 d . . . . .
H17 H 0.569558 0.455862 0.238335 0.055 Uiso 1 1 calc R . . . .
C18 C 0.6311(5) 0.51229(19) 0.1720(3) 0.0627(14) Uani 1 1 d . . . . .
H18A H 0.661951 0.545859 0.181062 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.564805 0.514178 0.135035 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.686292 0.490769 0.151427 0.094 Uiso 1 1 calc GR . . . .
C19 C 0.5077(4) 0.52196(18) 0.2801(3) 0.0621(14) Uani 1 1 d . . . . .
H19A H 0.491936 0.508884 0.330207 0.093 Uiso 1 1 calc GR . . . .
H19B H 0.440363 0.520373 0.244047 0.093 Uiso 1 1 calc GR . . . .
H19C H 0.532394 0.556742 0.285854 0.093 Uiso 1 1 calc GR . . . .
C20 C 0.4708(4) 0.31273(15) 0.2761(2) 0.0404(10) Uani 1 1 d . . . . .
C21 C 0.4789(4) 0.28083(16) 0.3415(3) 0.0475(11) Uani 1 1 d . . . . .
C22 C 0.3859(5) 0.2527(2) 0.3554(3) 0.0667(15) Uani 1 1 d . . . . .
H22 H 0.390064 0.231521 0.399133 0.080 Uiso 1 1 calc R . . . .
C23 C 0.2879(5) 0.2549(2) 0.3074(4) 0.0807(18) Uani 1 1 d . . . . .
H23 H 0.225610 0.235812 0.318815 0.097 Uiso 1 1 calc R . . . .
C24 C 0.2811(4) 0.2847(2) 0.2429(3) 0.0704(16) Uani 1 1 d . . . . .
H24 H 0.213990 0.285603 0.209821 0.084 Uiso 1 1 calc R . . . .
C25 C 0.3708(4) 0.31371(17) 0.2252(3) 0.0507(12) Uani 1 1 d . . . . .
C26 C 0.3593(4) 0.34594(18) 0.1521(3) 0.0574(13) Uani 1 1 d . . . . .
H26 H 0.436069 0.353474 0.139479 0.069 Uiso 1 1 calc R . . . .
C27 C 0.3026(5) 0.3963(2) 0.1631(3) 0.0803(18) Uani 1 1 d . . . . .
H27A H 0.231806 0.390676 0.184111 0.120 Uiso 1 1 calc GR . . . .
H27B H 0.289424 0.413380 0.113458 0.120 Uiso 1 1 calc GR . . . .
H27C H 0.350476 0.417022 0.198884 0.120 Uiso 1 1 calc GR . . . .
C28 C 0.2997(5) 0.3184(2) 0.0819(3) 0.088(2) Uani 1 1 d . . . . .
H28A H 0.336492 0.286349 0.074953 0.131 Uiso 1 1 calc GR . . . .
H28B H 0.302574 0.338909 0.035700 0.131 Uiso 1 1 calc GR . . . .
H28C H 0.222215 0.312434 0.090458 0.131 Uiso 1 1 calc GR . . . .
C29 C 0.5856(4) 0.27502(17) 0.3959(2) 0.0496(12) Uani 1 1 d . . . . .
H29 H 0.638655 0.301472 0.382493 0.059 Uiso 1 1 calc R . . . .
C30 C 0.5659(5) 0.28211(19) 0.4809(3) 0.0641(14) Uani 1 1 d . . . . .
H30A H 0.526396 0.313592 0.486815 0.096 Uiso 1 1 calc GR . . . .
H30B H 0.637263 0.282970 0.512684 0.096 Uiso 1 1 calc GR . . . .
H30C H 0.521416 0.254262 0.497310 0.096 Uiso 1 1 calc GR . . . .
C31 C 0.6397(5) 0.22375(19) 0.3841(3) 0.0677(15) Uani 1 1 d . . . . .
H31A H 0.589479 0.197095 0.397128 0.101 Uiso 1 1 calc GR . . . .
H31B H 0.709518 0.221300 0.417420 0.101 Uiso 1 1 calc GR . . . .
H31C H 0.654353 0.220295 0.330253 0.101 Uiso 1 1 calc GR . . . .
C32 C 0.5262(4) 0.4112(2) 0.0194(3) 0.0719(16) Uani 1 1 d . . . . .
H32A H 0.497143 0.377324 0.024990 0.108 Uiso 1 1 calc GR . . . .
H32B H 0.482923 0.428047 -0.023496 0.108 Uiso 1 1 calc GR . . . .
H32C H 0.520617 0.429975 0.066912 0.108 Uiso 1 1 calc GR . . . .
C33 C 0.6805(5) 0.3632(2) -0.0837(3) 0.0767(17) Uani 1 1 d . . . . .
H33A H 0.756963 0.360664 -0.096660 0.115 Uiso 1 1 calc GR . . . .
H33B H 0.632923 0.375684 -0.128236 0.115 Uiso 1 1 calc GR . . . .
H33C H 0.654612 0.330097 -0.069374 0.115 Uiso 1 1 calc GR . . . .
C34 C 0.7150(5) 0.47135(19) -0.0357(3) 0.0709(16) Uani 1 1 d . . . . .
H34A H 0.702060 0.496662 0.002938 0.106 Uiso 1 1 calc GR . . . .
H34B H 0.670048 0.479115 -0.084023 0.106 Uiso 1 1 calc GR . . . .
H34C H 0.793532 0.471221 -0.044151 0.106 Uiso 1 1 calc GR . . . .
C35 C 0.9587(4) 0.3619(2) 0.1785(3) 0.0743(17) Uani 1 1 d . . . . .
H35A H 0.926511 0.372832 0.224860 0.111 Uiso 1 1 calc GR . . . .
H35B H 1.039260 0.366581 0.185696 0.111 Uiso 1 1 calc GR . . . .
H35C H 0.941788 0.326557 0.168943 0.111 Uiso 1 1 calc GR . . . .
C36 C 0.9361(5) 0.4672(2) 0.1183(4) 0.091(2) Uani 1 1 d . . . . .
H36A H 0.912655 0.488952 0.074576 0.136 Uiso 1 1 calc GR . . . .
H36B H 1.016560 0.469715 0.130630 0.136 Uiso 1 1 calc GR . . . .
H36C H 0.899079 0.477508 0.162971 0.136 Uiso 1 1 calc GR . . . .
C37 C 0.9762(5) 0.3824(3) 0.0099(3) 0.0837(19) Uani 1 1 d . . . . .
H37A H 0.963195 0.347000 -0.002151 0.126 Uiso 1 1 calc GR . . . .
H37B H 1.055590 0.388001 0.023678 0.126 Uiso 1 1 calc GR . . . .
H37C H 0.950768 0.402719 -0.035126 0.126 Uiso 1 1 calc GR . . . .
C38 C 0.5854(5) 0.1796(2) 0.1708(3) 0.0784(18) Uani 1 1 d . . . . .
H38A H 0.626620 0.153236 0.200370 0.118 Uiso 1 1 calc GR . . . .
H38B H 0.535021 0.164438 0.129912 0.118 Uiso 1 1 calc GR . . . .
H38C H 0.542569 0.198953 0.205022 0.118 Uiso 1 1 calc GR . . . .
C39 C 0.7521(5) 0.1853(2) 0.0526(4) 0.092(2) Uani 1 1 d . . . . .
H39A H 0.794772 0.207887 0.022894 0.138 Uiso 1 1 calc GR . . . .
H39B H 0.694614 0.168737 0.018058 0.138 Uiso 1 1 calc GR . . . .
H39C H 0.801617 0.160040 0.078080 0.138 Uiso 1 1 calc GR . . . .
C40 C 0.5939(5) 0.27149(18) 0.0746(3) 0.0700(16) Uani 1 1 d . . . . .
H40A H 0.553269 0.289551 0.111640 0.105 Uiso 1 1 calc GR . . . .
H40B H 0.541148 0.255410 0.036088 0.105 Uiso 1 1 calc GR . . . .
H40C H 0.640134 0.294994 0.049179 0.105 Uiso 1 1 calc GR . . . .
C41 C 0.8518(5) 0.15823(18) 0.2779(3) 0.0738(16) Uani 1 1 d . . . . .
H41A H 0.799948 0.161199 0.317122 0.111 Uiso 1 1 calc GR . . . .
H41B H 0.919484 0.141460 0.300054 0.111 Uiso 1 1 calc GR . . . .
H41C H 0.817480 0.138649 0.234455 0.111 Uiso 1 1 calc GR . . . .
C42 C 0.9416(4) 0.25870(18) 0.3318(3) 0.0630(14) Uani 1 1 d . . . . .
H42A H 0.979580 0.288857 0.316575 0.094 Uiso 1 1 calc GR . . . .
H42B H 0.993667 0.237836 0.364316 0.094 Uiso 1 1 calc GR . . . .
H42C H 0.879631 0.268200 0.360610 0.094 Uiso 1 1 calc GR . . . .
C43 C 1.0068(4) 0.2123(2) 0.1845(3) 0.0761(17) Uani 1 1 d . . . . .
H43A H 0.984908 0.188460 0.143246 0.114 Uiso 1 1 calc GR . . . .
H43B H 1.070223 0.199052 0.217505 0.114 Uiso 1 1 calc GR . . . .
H43C H 1.027344 0.244153 0.162137 0.114 Uiso 1 1 calc GR . . . .
O_1 O 0.7775(8) 0.4083(4) 0.6382(5) 0.211(3) Uiso 1 1 d . . . A -1
C43_1 C 0.7942(10) 0.3850(4) 0.7128(6) 0.171(4) Uiso 1 1 d . . . A -1
H43A_1 H 0.830357 0.351932 0.710074 0.205 Uiso 1 1 calc R . . A -1
H43B_1 H 0.723332 0.380926 0.735614 0.205 Uiso 1 1 calc R . . A -1
C44_1 C 0.8682(10) 0.4215(4) 0.7569(7) 0.184(4) Uiso 1 1 d . . . A -1
H44A_1 H 0.847091 0.425083 0.809906 0.221 Uiso 1 1 calc R . . A -1
H44B_1 H 0.946174 0.410208 0.759868 0.221 Uiso 1 1 calc R . . A -1
C45_1 C 0.8552(11) 0.4685(5) 0.7166(7) 0.195(5) Uiso 1 1 d . . . A -1
H45A_1 H 0.807230 0.491483 0.742766 0.234 Uiso 1 1 calc R . . A -1
H45B_1 H 0.927986 0.484729 0.713568 0.234 Uiso 1 1 calc R . . A -1
C46_1 C 0.8068(10) 0.4564(4) 0.6445(7) 0.173(4) Uiso 1 1 d . . . A -1
H46A_1 H 0.740205 0.477402 0.632323 0.207 Uiso 1 1 calc R . . A -1
H46B_1 H 0.859308 0.463950 0.606349 0.207 Uiso 1 1 calc R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm Si2 3.2352(14) . ?
Sm Si3 3.2219(12) . ?
Sm N1 2.421(3) . ?
Sm N2 2.415(3) . ?
Sm N3 2.306(3) . ?
Sm N4 2.297(3) . ?
Sm C1 2.868(4) . ?
Si1 N3 1.727(3) . ?
Si1 C32 1.853(6) . ?
Si1 C33 1.868(5) . ?
Si1 C34 1.878(5) . ?
Si2 N3 1.705(4) . ?
Si2 C35 1.886(5) . ?
Si2 C36 1.864(5) . ?
Si2 C37 1.859(6) . ?
Si3 N4 1.715(3) . ?
Si3 C38 1.860(6) . ?
Si3 C39 1.861(6) . ?
Si3 C40 1.883(5) . ?
Si4 N4 1.728(4) . ?
Si4 C41 1.872(5) . ?
Si4 C42 1.863(5) . ?
Si4 C43 1.862(6) . ?
N1 C1 1.330(5) . ?
N1 C8 1.425(5) . ?
N2 C1 1.354(5) . ?
N2 C20 1.420(5) . ?
C1 C2 1.504(6) . ?
C2 C3 1.401(6) . ?
C2 C7 1.381(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.369(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.364(7) . ?
C5 H5 0.9400 . ?
C5 C6 1.357(7) . ?
C6 H6 0.9400 . ?
C6 C7 1.384(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.406(5) . ?
C8 C13 1.428(5) . ?
C9 C10 1.388(6) . ?
C9 C17 1.522(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.376(7) . ?
C11 H11 0.9400 . ?
C11 C12 1.367(7) . ?
C12 H12 0.9400 . ?
C12 C13 1.383(6) . ?
C13 C14 1.503(6) . ?
C14 H14 0.9900 . ?
C14 C15 1.507(7) . ?
C14 C16 1.530(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17 0.9900 . ?
C17 C18 1.535(6) . ?
C17 C19 1.530(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C21 1.407(6) . ?
C20 C25 1.415(6) . ?
C21 C22 1.384(7) . ?
C21 C29 1.518(6) . ?
C22 H22 0.9400 . ?
C22 C23 1.371(7) . ?
C23 H23 0.9400 . ?
C23 C24 1.362(7) . ?
C24 H24 0.9400 . ?
C24 C25 1.383(7) . ?
C25 C26 1.520(6) . ?
C26 H26 0.9900 . ?
C26 C27 1.518(7) . ?
C26 C28 1.531(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29 0.9900 . ?
C29 C30 1.526(6) . ?
C29 C31 1.528(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
O_1 C43_1 1.427(11) . ?
O_1 C46_1 1.323(11) . ?
C43_1 H43A_1 0.9800 . ?
C43_1 H43B_1 0.9800 . ?
C43_1 C44_1 1.474(12) . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 C45_1 1.428(13) . ?
C45_1 H45A_1 0.9800 . ?
C45_1 H45B_1 0.9800 . ?
C45_1 C46_1 1.359(12) . ?
C46_1 H46A_1 0.9800 . ?
C46_1 H46B_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si3 Sm Si2 114.73(4) . . ?
N1 Sm Si2 99.11(8) . . ?
N1 Sm Si3 143.41(8) . . ?
N1 Sm C1 27.51(10) . . ?
N2 Sm Si2 145.05(8) . . ?
N2 Sm Si3 97.32(8) . . ?
N2 Sm N1 55.56(11) . . ?
N2 Sm C1 28.05(10) . . ?
N3 Sm Si2 30.35(9) . . ?
N3 Sm Si3 109.73(9) . . ?
N3 Sm N1 106.50(11) . . ?
N3 Sm N2 126.65(12) . . ?
N3 Sm C1 119.90(11) . . ?
N4 Sm Si2 109.29(10) . . ?
N4 Sm Si3 30.78(8) . . ?
N4 Sm N1 125.67(11) . . ?
N4 Sm N2 105.39(12) . . ?
N4 Sm N3 121.49(13) . . ?
N4 Sm C1 118.61(12) . . ?
C1 Sm Si2 123.41(8) . . ?
C1 Sm Si3 121.86(8) . . ?
N3 Si1 C32 110.9(2) . . ?
N3 Si1 C33 111.6(2) . . ?
N3 Si1 C34 113.5(2) . . ?
C32 Si1 C33 106.7(3) . . ?
C32 Si1 C34 107.4(3) . . ?
C33 Si1 C34 106.5(3) . . ?
N3 Si2 Sm 43.11(11) . . ?
N3 Si2 C35 106.2(2) . . ?
N3 Si2 C36 116.1(2) . . ?
N3 Si2 C37 115.0(2) . . ?
C35 Si2 Sm 63.34(16) . . ?
C36 Si2 Sm 122.2(2) . . ?
C36 Si2 C35 105.2(3) . . ?
C37 Si2 Sm 130.5(2) . . ?
C37 Si2 C35 106.2(3) . . ?
C37 Si2 C36 107.2(3) . . ?
N4 Si3 Sm 43.28(11) . . ?
N4 Si3 C38 115.5(2) . . ?
N4 Si3 C39 114.6(2) . . ?
N4 Si3 C40 106.07(18) . . ?
C38 Si3 Sm 121.4(2) . . ?
C38 Si3 C39 107.9(3) . . ?
C38 Si3 C40 104.4(3) . . ?
C39 Si3 Sm 130.7(2) . . ?
C39 Si3 C40 107.5(3) . . ?
C40 Si3 Sm 62.98(14) . . ?
N4 Si4 C41 114.4(2) . . ?
N4 Si4 C42 111.17(19) . . ?
N4 Si4 C43 112.3(2) . . ?
C42 Si4 C41 106.1(2) . . ?
C43 Si4 C41 104.8(3) . . ?
C43 Si4 C42 107.5(3) . . ?
C1 N1 Sm 95.3(2) . . ?
C1 N1 C8 121.0(3) . . ?
C8 N1 Sm 140.1(3) . . ?
C1 N2 Sm 94.9(2) . . ?
C1 N2 C20 121.8(3) . . ?
C20 N2 Sm 139.5(3) . . ?
Si1 N3 Sm 132.3(2) . . ?
Si2 N3 Sm 106.53(15) . . ?
Si2 N3 Si1 121.0(2) . . ?
Si3 N4 Sm 105.94(16) . . ?
Si3 N4 Si4 120.55(19) . . ?
Si4 N4 Sm 133.44(17) . . ?
N1 C1 Sm 57.2(2) . . ?
N1 C1 N2 114.2(4) . . ?
N1 C1 C2 124.2(3) . . ?
N2 C1 Sm 57.0(2) . . ?
N2 C1 C2 121.5(4) . . ?
C2 C1 Sm 178.1(3) . . ?
C3 C2 C1 120.5(4) . . ?
C7 C2 C1 122.0(4) . . ?
C7 C2 C3 117.6(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 121.1(4) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N1 C8 C13 118.8(3) . . ?
C9 C8 N1 121.1(3) . . ?
C9 C8 C13 120.0(4) . . ?
C8 C9 C17 122.7(3) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 C17 118.7(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.2(4) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C14 122.0(4) . . ?
C12 C13 C8 117.8(4) . . ?
C12 C13 C14 120.1(4) . . ?
C13 C14 H14 107.0 . . ?
C13 C14 C15 113.8(4) . . ?
C13 C14 C16 112.0(4) . . ?
C15 C14 H14 107.0 . . ?
C15 C14 C16 109.7(4) . . ?
C16 C14 H14 107.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17 107.9 . . ?
C9 C17 C18 109.7(4) . . ?
C9 C17 C19 112.8(4) . . ?
C18 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C19 C17 C18 110.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 121.1(3) . . ?
C21 C20 C25 119.7(4) . . ?
C25 C20 N2 119.2(4) . . ?
C20 C21 C29 122.9(4) . . ?
C22 C21 C20 118.2(4) . . ?
C22 C21 C29 118.9(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.1(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(5) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C26 121.8(4) . . ?
C24 C25 C20 118.9(4) . . ?
C24 C25 C26 119.4(4) . . ?
C25 C26 H26 106.9 . . ?
C25 C26 C28 112.8(4) . . ?
C27 C26 C25 113.1(4) . . ?
C27 C26 H26 106.9 . . ?
C27 C26 C28 109.8(4) . . ?
C28 C26 H26 106.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29 107.8 . . ?
C21 C29 C30 112.4(4) . . ?
C21 C29 C31 110.5(4) . . ?
C30 C29 H29 107.8 . . ?
C30 C29 C31 110.4(4) . . ?
C31 C29 H29 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46_1 O_1 C43_1 109.3(10) . . ?
O_1 C43_1 H43A_1 111.4 . . ?
O_1 C43_1 H43B_1 111.4 . . ?
O_1 C43_1 C44_1 101.9(9) . . ?
H43A_1 C43_1 H43B_1 109.3 . . ?
C44_1 C43_1 H43A_1 111.4 . . ?
C44_1 C43_1 H43B_1 111.4 . . ?
C43_1 C44_1 H44A_1 110.4 . . ?
C43_1 C44_1 H44B_1 110.4 . . ?
H44A_1 C44_1 H44B_1 108.6 . . ?
C45_1 C44_1 C43_1 106.9(10) . . ?
C45_1 C44_1 H44A_1 110.4 . . ?
C45_1 C44_1 H44B_1 110.4 . . ?
C44_1 C45_1 H45A_1 110.8 . . ?
C44_1 C45_1 H45B_1 110.8 . . ?
H45A_1 C45_1 H45B_1 108.9 . . ?
C46_1 C45_1 C44_1 104.9(11) . . ?
C46_1 C45_1 H45A_1 110.8 . . ?
C46_1 C45_1 H45B_1 110.8 . . ?
O_1 C46_1 C45_1 112.9(11) . . ?
O_1 C46_1 H46A_1 109.0 . . ?
O_1 C46_1 H46B_1 109.0 . . ?
C45_1 C46_1 H46A_1 109.0 . . ?
C45_1 C46_1 H46B_1 109.0 . . ?
H46A_1 C46_1 H46B_1 107.8 . . ?

_olex2_diffrn_ambient_temperature_device 'FTS XRII851 AirJet Sample Cooler'
_olex2_submission_special_instructions 'No special instructions were received'
