# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_009ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1060196'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H67 Mg N3 Si4'
_chemical_formula_sum            'C32 H67 Mg N3 Si4'
_chemical_formula_weight         630.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.56900(10)
_cell_length_b                   24.6401(2)
_cell_length_c                   13.43870(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.4790(10)
_cell_angle_gamma                90
_cell_volume                     3991.02(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18546
_cell_measurement_theta_min      3.4268
_cell_measurement_theta_max      75.9467

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.697
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_T_min  0.81383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            35149
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.588
_diffrn_reflns_theta_max         76.138
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8275
_reflns_number_gt                7419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SUPERFLIP. Palatinus, L.; Chapuis, G. 
J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.3235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8275
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24917(9) 0.89002(5) 0.41306(9) 0.0199(2) Uani 1 1 d . . . . .
C2 C 0.34571(10) 0.91492(5) 0.49757(10) 0.0251(2) Uani 1 1 d . . . . .
C3 C 0.32862(11) 0.89442(6) 0.60052(10) 0.0308(3) Uani 1 1 d . . . . .
H3A H 0.3748 0.8620 0.6257 0.037 Uiso 1 1 calc R U . . .
H3B H 0.3486 0.9230 0.6545 0.037 Uiso 1 1 calc R U . . .
C4 C 0.20547(11) 0.88042(6) 0.57555(10) 0.0288(3) Uani 1 1 d . . . . .
C5 C 0.45295(11) 0.89165(6) 0.48115(12) 0.0355(3) Uani 1 1 d . . . . .
H5A H 0.4630 0.9059 0.4163 0.053 Uiso 1 1 calc R U . . .
H5B H 0.4479 0.8520 0.4773 0.053 Uiso 1 1 calc R U . . .
H5C H 0.5163 0.9022 0.5393 0.053 Uiso 1 1 calc R U . . .
C6 C 0.35087(13) 0.97686(6) 0.49105(11) 0.0337(3) Uani 1 1 d . . . . .
H6A H 0.3552 0.9874 0.4220 0.051 Uiso 1 1 calc R U . . .
H6B H 0.4166 0.9902 0.5437 0.051 Uiso 1 1 calc R U . . .
H6C H 0.2841 0.9926 0.5033 0.051 Uiso 1 1 calc R U . . .
C7 C 0.18230(14) 0.83256(7) 0.63767(11) 0.0400(4) Uani 1 1 d . . . . .
H7A H 0.1989 0.8428 0.7110 0.060 Uiso 1 1 calc R U . . .
H7B H 0.2291 0.8018 0.6306 0.060 Uiso 1 1 calc R U . . .
H7C H 0.1040 0.8223 0.6115 0.060 Uiso 1 1 calc R U . . .
C8 C 0.13678(14) 0.92928(7) 0.59081(12) 0.0404(3) Uani 1 1 d . . . . .
H8A H 0.0588 0.9186 0.5764 0.061 Uiso 1 1 calc R U . . .
H8B H 0.1434 0.9584 0.5433 0.061 Uiso 1 1 calc R U . . .
H8C H 0.1641 0.9422 0.6626 0.061 Uiso 1 1 calc R U . . .
C9 C 0.09754(10) 0.82692(5) 0.40909(9) 0.0208(2) Uani 1 1 d . . . . .
C10 C 0.13758(10) 0.77347(5) 0.40767(10) 0.0236(2) Uani 1 1 d . . . . .
C11 C 0.06227(11) 0.73318(5) 0.36150(10) 0.0278(3) Uani 1 1 d . . . . .
H11 H 0.0880 0.6971 0.3587 0.033 Uiso 1 1 calc R U . . .
C12 C -0.04927(11) 0.74447(6) 0.31954(11) 0.0300(3) Uani 1 1 d . . . . .
H12 H -0.0994 0.7164 0.2880 0.036 Uiso 1 1 calc R U . . .
C13 C -0.08724(10) 0.79662(6) 0.32376(10) 0.0281(3) Uani 1 1 d . . . . .
H13 H -0.1641 0.8039 0.2955 0.034 Uiso 1 1 calc R U . . .
C14 C -0.01602(10) 0.83914(5) 0.36834(9) 0.0231(2) Uani 1 1 d . . . . .
C15 C 0.25824(11) 0.75624(5) 0.45448(11) 0.0283(3) Uani 1 1 d . . . . .
H15 H 0.3002 0.7880 0.4928 0.034 Uiso 1 1 calc R U . . .
C16 C 0.26844(13) 0.70897(6) 0.53186(13) 0.0388(3) Uani 1 1 d . . . . .
H16A H 0.2408 0.6755 0.4938 0.058 Uiso 1 1 calc R U . . .
H16B H 0.2245 0.7171 0.5798 0.058 Uiso 1 1 calc R U . . .
H16C H 0.3464 0.7042 0.5712 0.058 Uiso 1 1 calc R U . . .
C17 C 0.31072(12) 0.74005(6) 0.36961(12) 0.0363(3) Uani 1 1 d . . . . .
H17A H 0.2710 0.7088 0.3314 0.054 Uiso 1 1 calc R U . . .
H17B H 0.3887 0.7304 0.4010 0.054 Uiso 1 1 calc R U . . .
H17C H 0.3063 0.7706 0.3218 0.054 Uiso 1 1 calc R U . . .
C18 C -0.06838(10) 0.89451(5) 0.37160(11) 0.0282(3) Uani 1 1 d . . . . .
H18 H -0.0078 0.9218 0.3968 0.034 Uiso 1 1 calc R U . . .
C19 C -0.13967(13) 0.89337(6) 0.44768(14) 0.0402(3) Uani 1 1 d . . . . .
H19A H -0.2043 0.8700 0.4198 0.060 Uiso 1 1 calc R U . . .
H19B H -0.1646 0.9302 0.4568 0.060 Uiso 1 1 calc R U . . .
H19C H -0.0955 0.8792 0.5148 0.060 Uiso 1 1 calc R U . . .
C20 C -0.14128(12) 0.91250(6) 0.26436(13) 0.0372(3) Uani 1 1 d . . . . .
H20A H -0.0980 0.9108 0.2142 0.056 Uiso 1 1 calc R U . . .
H20B H -0.1667 0.9498 0.2686 0.056 Uiso 1 1 calc R U . . .
H20C H -0.2056 0.8883 0.2419 0.056 Uiso 1 1 calc R U . . .
C21 C 0.24359(14) 1.09193(6) 0.30909(13) 0.0378(3) Uani 1 1 d . . . . .
H21A H 0.2821 1.0805 0.3800 0.057 Uiso 1 1 calc R U . . .
H21B H 0.1815 1.1158 0.3102 0.057 Uiso 1 1 calc R U . . .
H21C H 0.2954 1.1115 0.2796 0.057 Uiso 1 1 calc R U . . .
C22 C 0.10876(15) 1.05704(7) 0.09697(14) 0.0484(4) Uani 1 1 d . . . . .
H22A H 0.1590 1.0764 0.0652 0.073 Uiso 1 1 calc R U . . .
H22B H 0.0511 1.0820 0.1053 0.073 Uiso 1 1 calc R U . . .
H22C H 0.0741 1.0267 0.0523 0.073 Uiso 1 1 calc R U . . .
C23 C 0.08425(13) 1.00080(6) 0.28708(14) 0.0398(3) Uani 1 1 d . . . . .
H23A H 0.0480 0.9696 0.2460 0.060 Uiso 1 1 calc R U . . .
H23B H 0.0285 1.0284 0.2885 0.060 Uiso 1 1 calc R U . . .
H23C H 0.1215 0.9890 0.3581 0.060 Uiso 1 1 calc R U . . .
C24 C 0.33257(15) 0.97803(7) 0.01484(12) 0.0433(4) Uani 1 1 d . . . . .
H24A H 0.3129 0.9394 0.0097 0.065 Uiso 1 1 calc R U . . .
H24B H 0.3921 0.9844 -0.0177 0.065 Uiso 1 1 calc R U . . .
H24C H 0.2674 0.9996 -0.0207 0.065 Uiso 1 1 calc R U . . .
C25 C 0.41732(14) 1.07263(6) 0.15463(13) 0.0410(3) Uani 1 1 d . . . . .
H25A H 0.3509 1.0933 0.1188 0.061 Uiso 1 1 calc R U . . .
H25B H 0.4743 1.0776 0.1186 0.061 Uiso 1 1 calc R U . . .
H25C H 0.4455 1.0856 0.2263 0.061 Uiso 1 1 calc R U . . .
C26 C 0.51701(12) 0.96448(6) 0.21839(12) 0.0347(3) Uani 1 1 d . . . . .
H26A H 0.5497 0.9804 0.2871 0.052 Uiso 1 1 calc R U . . .
H26B H 0.5676 0.9697 0.1755 0.052 Uiso 1 1 calc R U . . .
H26C H 0.5048 0.9256 0.2257 0.052 Uiso 1 1 calc R U . . .
C27 C 0.06996(11) 0.87347(6) 0.11907(11) 0.0308(3) Uani 1 1 d . . . . .
H27A H 0.0731 0.8689 0.1923 0.046 Uiso 1 1 calc R U . . .
H27B H -0.0055 0.8660 0.0756 0.046 Uiso 1 1 calc R U . . .
H27C H 0.0905 0.9108 0.1073 0.046 Uiso 1 1 calc R U . . .
C28 C 0.11466(13) 0.75524(6) 0.10001(12) 0.0361(3) Uani 1 1 d . . . . .
H28A H 0.1616 0.7277 0.0809 0.054 Uiso 1 1 calc R U . . .
H28B H 0.0386 0.7519 0.0548 0.054 Uiso 1 1 calc R U . . .
H28C H 0.1151 0.7499 0.1724 0.054 Uiso 1 1 calc R U . . .
C29 C 0.15495(15) 0.83325(7) -0.05813(12) 0.0428(4) Uani 1 1 d . . . . .
H29A H 0.1757 0.8703 -0.0714 0.064 Uiso 1 1 calc R U . . .
H29B H 0.0778 0.8264 -0.0979 0.064 Uiso 1 1 calc R U . . .
H29C H 0.2037 0.8074 -0.0793 0.064 Uiso 1 1 calc R U . . .
C30 C 0.53217(13) 0.80991(7) 0.27402(17) 0.0494(4) Uani 1 1 d . . . . .
H30A H 0.5517 0.8472 0.2977 0.074 Uiso 1 1 calc R U . . .
H30B H 0.5966 0.7922 0.2608 0.074 Uiso 1 1 calc R U . . .
H30C H 0.5097 0.7898 0.3276 0.074 Uiso 1 1 calc R U . . .
C31 C 0.39026(18) 0.73811(8) 0.1079(2) 0.0723(7) Uani 1 1 d . . . . .
H31A H 0.3769 0.7163 0.1641 0.109 Uiso 1 1 calc R U . . .
H31B H 0.4559 0.7243 0.0904 0.109 Uiso 1 1 calc R U . . .
H31C H 0.3256 0.7359 0.0467 0.109 Uiso 1 1 calc R U . . .
C32 C 0.46856(16) 0.84445(9) 0.04913(16) 0.0562(5) Uani 1 1 d . . . . .
H32A H 0.4107 0.8442 -0.0175 0.084 Uiso 1 1 calc R U . . .
H32B H 0.5336 0.8245 0.0423 0.084 Uiso 1 1 calc R U . . .
H32C H 0.4897 0.8820 0.0696 0.084 Uiso 1 1 calc R U . . .
Mg1 Mg 0.26708(3) 0.90339(2) 0.24972(3) 0.01977(9) Uani 1 1 d . . . . .
N1 N 0.18062(8) 0.86781(4) 0.45852(8) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.28588(9) 0.98290(4) 0.22000(8) 0.0233(2) Uani 1 1 d . . . . .
N3 N 0.29714(9) 0.84078(4) 0.16567(8) 0.0243(2) Uani 1 1 d . . . . .
Si1 Si 0.18925(3) 1.03036(2) 0.22718(3) 0.02664(9) Uani 1 1 d . . . . .
Si2 Si 0.38109(3) 0.99838(2) 0.15503(3) 0.02625(9) Uani 1 1 d . . . . .
Si3 Si 0.16979(3) 0.82477(2) 0.08446(3) 0.02535(8) Uani 1 1 d . . . . .
Si4 Si 0.41414(3) 0.81108(2) 0.15108(4) 0.03741(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3090(15) . ?
C1 C2 1.5352(16) . ?
C1 Mg1 2.2931(12) . ?
C2 C6 1.5312(18) . ?
C2 C5 1.5371(19) . ?
C2 C3 1.5440(17) . ?
C3 C4 1.5273(18) . ?
C4 C7 1.5200(19) . ?
C4 C8 1.529(2) . ?
C4 N1 1.5457(15) . ?
C9 C14 1.4087(17) . ?
C9 C10 1.4121(17) . ?
C9 N1 1.4673(15) . ?
C10 C11 1.3904(17) . ?
C10 C15 1.5280(17) . ?
C11 C12 1.3829(19) . ?
C12 C13 1.378(2) . ?
C13 C14 1.3978(18) . ?
C14 C18 1.5207(17) . ?
C15 C17 1.524(2) . ?
C15 C16 1.5423(18) . ?
C18 C20 1.538(2) . ?
C18 C19 1.5390(19) . ?
C21 Si1 1.8849(15) . ?
C22 Si1 1.8743(17) . ?
C23 Si1 1.8769(15) . ?
C24 Si2 1.8764(16) . ?
C25 Si2 1.8857(15) . ?
C26 Si2 1.8751(15) . ?
C27 Si3 1.8874(14) . ?
C28 Si3 1.8818(15) . ?
C29 Si3 1.8834(15) . ?
C30 Si4 1.8817(19) . ?
C31 Si4 1.8872(18) . ?
C32 Si4 1.885(2) . ?
Mg1 N3 2.0101(11) . ?
Mg1 N2 2.0266(11) . ?
N2 Si1 1.7083(11) . ?
N2 Si2 1.7126(11) . ?
N3 Si4 1.7029(11) . ?
N3 Si3 1.7082(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 107.97(10) . . ?
N1 C1 Mg1 139.74(9) . . ?
C2 C1 Mg1 112.28(8) . . ?
C6 C2 C1 113.17(11) . . ?
C6 C2 C5 108.08(11) . . ?
C1 C2 C5 106.62(10) . . ?
C6 C2 C3 113.34(11) . . ?
C1 C2 C3 104.51(10) . . ?
C5 C2 C3 110.93(11) . . ?
C4 C3 C2 105.48(10) . . ?
C7 C4 C3 113.24(12) . . ?
C7 C4 C8 109.50(12) . . ?
C3 C4 C8 111.62(12) . . ?
C7 C4 N1 112.82(11) . . ?
C3 C4 N1 99.71(10) . . ?
C8 C4 N1 109.63(11) . . ?
C14 C9 C10 121.32(11) . . ?
C14 C9 N1 122.80(11) . . ?
C10 C9 N1 115.85(10) . . ?
C11 C10 C9 118.16(11) . . ?
C11 C10 C15 117.12(11) . . ?
C9 C10 C15 124.71(11) . . ?
C12 C11 C10 121.42(12) . . ?
C13 C12 C11 119.60(12) . . ?
C12 C13 C14 121.98(12) . . ?
C13 C14 C9 117.49(11) . . ?
C13 C14 C18 117.06(11) . . ?
C9 C14 C18 125.42(11) . . ?
C17 C15 C10 110.76(11) . . ?
C17 C15 C16 109.64(12) . . ?
C10 C15 C16 111.74(11) . . ?
C14 C18 C20 112.29(12) . . ?
C14 C18 C19 109.94(11) . . ?
C20 C18 C19 108.87(12) . . ?
N3 Mg1 N2 125.47(5) . . ?
N3 Mg1 C1 120.85(5) . . ?
N2 Mg1 C1 112.10(4) . . ?
C1 N1 C9 123.63(10) . . ?
C1 N1 C4 114.90(10) . . ?
C9 N1 C4 120.74(9) . . ?
Si1 N2 Si2 119.15(6) . . ?
Si1 N2 Mg1 121.75(6) . . ?
Si2 N2 Mg1 116.95(6) . . ?
Si4 N3 Si3 120.70(6) . . ?
Si4 N3 Mg1 134.47(6) . . ?
Si3 N3 Mg1 104.18(5) . . ?
N2 Si1 C22 113.05(7) . . ?
N2 Si1 C23 110.87(6) . . ?
C22 Si1 C23 106.11(8) . . ?
N2 Si1 C21 115.99(6) . . ?
C22 Si1 C21 105.85(8) . . ?
C23 Si1 C21 104.13(7) . . ?
N2 Si2 C26 110.35(6) . . ?
N2 Si2 C24 112.16(7) . . ?
C26 Si2 C24 109.37(7) . . ?
N2 Si2 C25 114.95(6) . . ?
C26 Si2 C25 104.12(7) . . ?
C24 Si2 C25 105.45(8) . . ?
N3 Si3 C28 116.56(6) . . ?
N3 Si3 C29 115.39(7) . . ?
C28 Si3 C29 106.31(7) . . ?
N3 Si3 C27 105.29(6) . . ?
C28 Si3 C27 105.07(7) . . ?
C29 Si3 C27 107.41(7) . . ?
N3 Si4 C30 113.39(7) . . ?
N3 Si4 C32 113.55(8) . . ?
C30 Si4 C32 106.66(9) . . ?
N3 Si4 C31 112.19(7) . . ?
C30 Si4 C31 105.82(10) . . ?
C32 Si4 C31 104.52(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C6 -114.75(12) . . . . ?
Mg1 C1 C2 C6 64.63(12) . . . . ?
N1 C1 C2 C5 126.56(11) . . . . ?
Mg1 C1 C2 C5 -54.06(11) . . . . ?
N1 C1 C2 C3 9.02(13) . . . . ?
Mg1 C1 C2 C3 -171.59(8) . . . . ?
C6 C2 C3 C4 100.64(13) . . . . ?
C1 C2 C3 C4 -23.01(14) . . . . ?
C5 C2 C3 C4 -137.55(12) . . . . ?
C2 C3 C4 C7 146.40(12) . . . . ?
C2 C3 C4 C8 -89.47(13) . . . . ?
C2 C3 C4 N1 26.28(13) . . . . ?
C14 C9 C10 C11 2.20(18) . . . . ?
N1 C9 C10 C11 -179.85(11) . . . . ?
C14 C9 C10 C15 -177.08(12) . . . . ?
N1 C9 C10 C15 0.86(17) . . . . ?
C9 C10 C11 C12 -1.14(19) . . . . ?
C15 C10 C11 C12 178.20(13) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 C9 0.23(19) . . . . ?
C12 C13 C14 C18 -178.00(12) . . . . ?
C10 C9 C14 C13 -1.76(18) . . . . ?
N1 C9 C14 C13 -179.56(11) . . . . ?
C10 C9 C14 C18 176.31(12) . . . . ?
N1 C9 C14 C18 -1.49(19) . . . . ?
C11 C10 C15 C17 69.01(15) . . . . ?
C9 C10 C15 C17 -111.69(14) . . . . ?
C11 C10 C15 C16 -53.53(17) . . . . ?
C9 C10 C15 C16 125.76(14) . . . . ?
C13 C14 C18 C20 -52.89(15) . . . . ?
C9 C14 C18 C20 129.04(13) . . . . ?
C13 C14 C18 C19 68.49(16) . . . . ?
C9 C14 C18 C19 -109.59(14) . . . . ?
C2 C1 N1 C9 -161.26(10) . . . . ?
Mg1 C1 N1 C9 19.62(19) . . . . ?
C2 C1 N1 C4 8.98(14) . . . . ?
Mg1 C1 N1 C4 -170.14(10) . . . . ?
C14 C9 N1 C1 -103.02(14) . . . . ?
C10 C9 N1 C1 79.06(15) . . . . ?
C14 C9 N1 C4 87.28(15) . . . . ?
C10 C9 N1 C4 -90.63(13) . . . . ?
C7 C4 N1 C1 -143.41(12) . . . . ?
C3 C4 N1 C1 -22.99(14) . . . . ?
C8 C4 N1 C1 94.27(13) . . . . ?
C7 C4 N1 C9 27.14(17) . . . . ?
C3 C4 N1 C9 147.56(11) . . . . ?
C8 C4 N1 C9 -95.18(13) . . . . ?
Si2 N2 Si1 C22 53.80(10) . . . . ?
Mg1 N2 Si1 C22 -109.00(9) . . . . ?
Si2 N2 Si1 C23 172.81(8) . . . . ?
Mg1 N2 Si1 C23 10.01(10) . . . . ?
Si2 N2 Si1 C21 -68.72(9) . . . . ?
Mg1 N2 Si1 C21 128.47(8) . . . . ?
Si1 N2 Si2 C26 146.23(7) . . . . ?
Mg1 N2 Si2 C26 -50.15(8) . . . . ?
Si1 N2 Si2 C24 -91.56(9) . . . . ?
Mg1 N2 Si2 C24 72.06(9) . . . . ?
Si1 N2 Si2 C25 28.89(10) . . . . ?
Mg1 N2 Si2 C25 -167.50(7) . . . . ?
Si4 N3 Si3 C28 71.07(9) . . . . ?
Mg1 N3 Si3 C28 -116.94(7) . . . . ?
Si4 N3 Si3 C29 -54.71(10) . . . . ?
Mg1 N3 Si3 C29 117.27(7) . . . . ?
Si4 N3 Si3 C27 -172.95(7) . . . . ?
Mg1 N3 Si3 C27 -0.97(7) . . . . ?
Si3 N3 Si4 C30 -155.34(8) . . . . ?
Mg1 N3 Si4 C30 35.58(12) . . . . ?
Si3 N3 Si4 C32 82.70(10) . . . . ?
Mg1 N3 Si4 C32 -86.37(11) . . . . ?
Si3 N3 Si4 C31 -35.53(13) . . . . ?
Mg1 N3 Si4 C31 155.39(12) . . . . ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.040

_shelxl_version_number           2014-3


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_004ZRT14
_database_code_depnum_ccdc_archive 'CCDC 1060197'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H71 Mg N3 Si4'
_chemical_formula_sum            'C35 H71 Mg N3 Si4'
_chemical_formula_weight         670.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.49100(10)
_cell_length_b                   20.83340(10)
_cell_length_c                   20.0585(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.3280(10)
_cell_angle_gamma                90
_cell_volume                     4265.97(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    32654
_cell_measurement_theta_min      3.1000
_cell_measurement_theta_max      75.9160

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.613
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_T_min  0.81513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            50487
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.103
_diffrn_reflns_theta_max         76.107
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8814
_reflns_number_gt                8315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
Sir-92. Altomare, A.; Cascarano, G.; Giacovazzo, C.;
 Guagliardi, A. J. Appl. Cryst. 1994, 27, 435.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+1.8172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8814
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.48777(11) 0.60187(5) 0.23871(6) 0.0179(2) Uani 1 1 d . . . . .
C2 C 0.57037(11) 0.56698(5) 0.30135(6) 0.0190(2) Uani 1 1 d . . . . .
C3 C 0.65426(12) 0.51928(6) 0.27092(6) 0.0225(2) Uani 1 1 d . . . . .
H3A H 0.7419 0.5376 0.2723 0.027 Uiso 1 1 calc R U . . .
H3B H 0.6653 0.4785 0.2969 0.027 Uiso 1 1 calc R U . . .
C4 C 0.57946(12) 0.50806(6) 0.19705(6) 0.0224(2) Uani 1 1 d . . . . .
C5 C 0.48778(12) 0.53429(6) 0.34630(6) 0.0252(2) Uani 1 1 d . . . . .
H5A H 0.4256 0.5659 0.3577 0.030 Uiso 1 1 calc R U . . .
H5B H 0.4361 0.4990 0.3201 0.030 Uiso 1 1 calc R U . . .
C6 C 0.65482(12) 0.61933(6) 0.34507(6) 0.0235(2) Uani 1 1 d . . . . .
H6A H 0.7103 0.6402 0.3176 0.028 Uiso 1 1 calc R U . . .
H6B H 0.5966 0.6525 0.3574 0.028 Uiso 1 1 calc R U . . .
C7 C 0.74251(14) 0.59200(8) 0.41061(7) 0.0358(3) Uani 1 1 d . . . . .
H7A H 0.8047 0.5607 0.3986 0.043 Uiso 1 1 calc R U . . .
H7B H 0.7939 0.6271 0.4373 0.043 Uiso 1 1 calc R U . . .
C8 C 0.65997(17) 0.55902(8) 0.45386(7) 0.0413(4) Uani 1 1 d . . . . .
H8A H 0.7183 0.5394 0.4947 0.050 Uiso 1 1 calc R U . . .
H8B H 0.6044 0.5913 0.4698 0.050 Uiso 1 1 calc R U . . .
C9 C 0.57342(15) 0.50731(7) 0.41276(7) 0.0351(3) Uani 1 1 d . . . . .
H9A H 0.5166 0.4887 0.4409 0.042 Uiso 1 1 calc R U . . .
H9B H 0.6293 0.4725 0.4016 0.042 Uiso 1 1 calc R U . . .
C10 C 0.48292(14) 0.45214(6) 0.19135(7) 0.0315(3) Uani 1 1 d . . . . .
H10A H 0.5304 0.4131 0.2097 0.047 Uiso 1 1 calc R U . . .
H10B H 0.4392 0.4454 0.1431 0.047 Uiso 1 1 calc R U . . .
H10C H 0.4173 0.4621 0.2176 0.047 Uiso 1 1 calc R U . . .
C11 C 0.66756(14) 0.49698(7) 0.14759(7) 0.0311(3) Uani 1 1 d . . . . .
H11A H 0.7352 0.5303 0.1543 0.047 Uiso 1 1 calc R U . . .
H11B H 0.6150 0.4988 0.1004 0.047 Uiso 1 1 calc R U . . .
H11C H 0.7091 0.4547 0.1562 0.047 Uiso 1 1 calc R U . . .
C12 C 0.47045(11) 0.59976(5) 0.11466(6) 0.0192(2) Uani 1 1 d . . . . .
C13 C 0.35329(12) 0.58457(6) 0.06711(6) 0.0222(2) Uani 1 1 d . . . . .
C14 C 0.33214(13) 0.61309(7) 0.00234(6) 0.0288(3) Uani 1 1 d . . . . .
H14 H 0.2528 0.6045 -0.0303 0.035 Uiso 1 1 calc R U . . .
C15 C 0.42338(14) 0.65336(7) -0.01552(7) 0.0328(3) Uani 1 1 d . . . . .
H15 H 0.4067 0.6720 -0.0599 0.039 Uiso 1 1 calc R U . . .
C16 C 0.53903(13) 0.66639(7) 0.03154(6) 0.0281(3) Uani 1 1 d . . . . .
H16 H 0.6018 0.6938 0.0189 0.034 Uiso 1 1 calc R U . . .
C17 C 0.56548(11) 0.64018(6) 0.09714(6) 0.0214(2) Uani 1 1 d . . . . .
C18 C 0.25109(12) 0.53710(6) 0.07929(6) 0.0242(2) Uani 1 1 d . . . . .
H18 H 0.2740 0.5239 0.1285 0.029 Uiso 1 1 calc R U . . .
C19 C 0.25140(14) 0.47708(7) 0.03458(7) 0.0324(3) Uani 1 1 d . . . . .
H19A H 0.2155 0.4880 -0.0136 0.049 Uiso 1 1 calc R U . . .
H19B H 0.1975 0.4435 0.0486 0.049 Uiso 1 1 calc R U . . .
H19C H 0.3414 0.4615 0.0403 0.049 Uiso 1 1 calc R U . . .
C20 C 0.11202(13) 0.56507(7) 0.06260(7) 0.0313(3) Uani 1 1 d . . . . .
H20A H 0.1111 0.6052 0.0880 0.047 Uiso 1 1 calc R U . . .
H20B H 0.0517 0.5343 0.0759 0.047 Uiso 1 1 calc R U . . .
H20C H 0.0845 0.5736 0.0133 0.047 Uiso 1 1 calc R U . . .
C21 C 0.69500(11) 0.65891(6) 0.14529(6) 0.0230(2) Uani 1 1 d . . . . .
H21 H 0.7069 0.6321 0.1876 0.028 Uiso 1 1 calc R U . . .
C22 C 0.81290(12) 0.64761(7) 0.11335(7) 0.0297(3) Uani 1 1 d . . . . .
H22A H 0.8106 0.6035 0.0962 0.044 Uiso 1 1 calc R U . . .
H22B H 0.8942 0.6544 0.1481 0.044 Uiso 1 1 calc R U . . .
H22C H 0.8091 0.6777 0.0754 0.044 Uiso 1 1 calc R U . . .
C23 C 0.69066(13) 0.72942(6) 0.16574(7) 0.0303(3) Uani 1 1 d . . . . .
H23A H 0.6790 0.7565 0.1248 0.045 Uiso 1 1 calc R U . . .
H23B H 0.7729 0.7408 0.1979 0.045 Uiso 1 1 calc R U . . .
H23C H 0.6173 0.7362 0.1876 0.045 Uiso 1 1 calc R U . . .
C24 C 0.17698(16) 0.72565(8) 0.15629(9) 0.0451(4) Uani 1 1 d . . . . .
H24A H 0.2259 0.6866 0.1512 0.068 Uiso 1 1 calc R U . . .
H24B H 0.1070 0.7321 0.1151 0.068 Uiso 1 1 calc R U . . .
H24C H 0.1386 0.7213 0.1962 0.068 Uiso 1 1 calc R U . . .
C25 C 0.34304(16) 0.80376(9) 0.08569(7) 0.0430(4) Uani 1 1 d . . . . .
H25A H 0.3965 0.8425 0.0866 0.064 Uiso 1 1 calc R U . . .
H25B H 0.2654 0.8067 0.0477 0.064 Uiso 1 1 calc R U . . .
H25C H 0.3945 0.7660 0.0793 0.064 Uiso 1 1 calc R U . . .
C26 C 0.19072(17) 0.86924(8) 0.17605(9) 0.0463(4) Uani 1 1 d . . . . .
H26A H 0.1538 0.8652 0.2165 0.070 Uiso 1 1 calc R U . . .
H26B H 0.1195 0.8732 0.1350 0.070 Uiso 1 1 calc R U . . .
H26C H 0.2464 0.9075 0.1806 0.070 Uiso 1 1 calc R U . . .
C27 C 0.56809(16) 0.89240(7) 0.20855(8) 0.0398(3) Uani 1 1 d . . . . .
H27A H 0.6085 0.8671 0.1777 0.060 Uiso 1 1 calc R U . . .
H27B H 0.6301 0.9250 0.2316 0.060 Uiso 1 1 calc R U . . .
H27C H 0.4890 0.9135 0.1820 0.060 Uiso 1 1 calc R U . . .
C28 C 0.46394(17) 0.89372(7) 0.33508(8) 0.0389(3) Uani 1 1 d . . . . .
H28A H 0.3817 0.9139 0.3112 0.058 Uiso 1 1 calc R U . . .
H28B H 0.5300 0.9270 0.3510 0.058 Uiso 1 1 calc R U . . .
H28C H 0.4495 0.8693 0.3744 0.058 Uiso 1 1 calc R U . . .
C29 C 0.68249(14) 0.80361(7) 0.32495(7) 0.0336(3) Uani 1 1 d . . . . .
H29A H 0.6696 0.7855 0.3680 0.050 Uiso 1 1 calc R U . . .
H29B H 0.7484 0.8377 0.3350 0.050 Uiso 1 1 calc R U . . .
H29C H 0.7124 0.7698 0.2981 0.050 Uiso 1 1 calc R U . . .
C30 C 0.19630(16) 0.79487(7) 0.38289(8) 0.0391(3) Uani 1 1 d . . . . .
H30A H 0.2191 0.8141 0.3426 0.059 Uiso 1 1 calc R U . . .
H30B H 0.2156 0.8254 0.4211 0.059 Uiso 1 1 calc R U . . .
H30C H 0.1028 0.7843 0.3721 0.059 Uiso 1 1 calc R U . . .
C31 C 0.47012(15) 0.74341(8) 0.44201(8) 0.0393(3) Uani 1 1 d . . . . .
H31A H 0.5198 0.7063 0.4641 0.059 Uiso 1 1 calc R U . . .
H31B H 0.4744 0.7780 0.4756 0.059 Uiso 1 1 calc R U . . .
H31C H 0.5077 0.7584 0.4044 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2441(2) 0.68501(8) 0.48411(8) 0.0461(4) Uani 1 1 d . . . . .
H32A H 0.1493 0.6776 0.4727 0.069 Uiso 1 1 calc R U . . .
H32B H 0.2668 0.7151 0.5225 0.069 Uiso 1 1 calc R U . . .
H32C H 0.2898 0.6443 0.4969 0.069 Uiso 1 1 calc R U . . .
C33 C -0.01059(14) 0.65352(9) 0.31052(9) 0.0450(4) Uani 1 1 d . . . . .
H33A H -0.0214 0.6711 0.3542 0.067 Uiso 1 1 calc R U . . .
H33B H -0.0794 0.6218 0.2937 0.067 Uiso 1 1 calc R U . . .
H33C H -0.0169 0.6883 0.2770 0.067 Uiso 1 1 calc R U . . .
C34 C 0.15953(18) 0.55051(8) 0.39106(8) 0.0421(4) Uani 1 1 d . . . . .
H34A H 0.2463 0.5304 0.4021 0.063 Uiso 1 1 calc R U . . .
H34B H 0.0928 0.5179 0.3738 0.063 Uiso 1 1 calc R U . . .
H34C H 0.1421 0.5703 0.4324 0.063 Uiso 1 1 calc R U . . .
C35 C 0.15202(15) 0.56715(7) 0.24337(7) 0.0338(3) Uani 1 1 d . . . . .
H35A H 0.1447 0.5968 0.2047 0.051 Uiso 1 1 calc R U . . .
H35B H 0.0769 0.5378 0.2343 0.051 Uiso 1 1 calc R U . . .
H35C H 0.2332 0.5424 0.2492 0.051 Uiso 1 1 calc R U . . .
Mg1 Mg 0.38072(4) 0.69001(2) 0.26807(2) 0.01944(9) Uani 1 1 d . . . . .
N1 N 0.50370(9) 0.57200(4) 0.18368(5) 0.01806(19) Uani 1 1 d . . . . .
N2 N 0.41265(10) 0.78006(5) 0.23907(5) 0.0217(2) Uani 1 1 d . . . . .
N3 N 0.27965(10) 0.66817(5) 0.33959(5) 0.0218(2) Uani 1 1 d . . . . .
Si1 Si 0.29069(3) 0.79645(2) 0.16858(2) 0.02371(8) Uani 1 1 d . . . . .
Si2 Si 0.52297(3) 0.83783(2) 0.27447(2) 0.02539(8) Uani 1 1 d . . . . .
Si3 Si 0.29492(4) 0.71970(2) 0.40747(2) 0.02687(9) Uani 1 1 d . . . . .
Si4 Si 0.15433(3) 0.61396(2) 0.32349(2) 0.02570(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3110(15) . ?
C1 C2 1.5350(15) . ?
C1 Mg1 2.2989(12) . ?
C2 C3 1.5434(15) . ?
C2 C6 1.5444(16) . ?
C2 C5 1.5451(16) . ?
C3 C4 1.5263(16) . ?
C4 C11 1.5214(17) . ?
C4 C10 1.5305(18) . ?
C4 N1 1.5426(14) . ?
C5 C9 1.5324(18) . ?
C6 C7 1.5302(17) . ?
C7 C8 1.523(2) . ?
C8 C9 1.523(2) . ?
C12 C13 1.4071(16) . ?
C12 C17 1.4101(16) . ?
C12 N1 1.4663(14) . ?
C13 C14 1.3990(17) . ?
C13 C18 1.5192(16) . ?
C14 C15 1.3808(19) . ?
C15 C16 1.3816(18) . ?
C16 C17 1.3921(17) . ?
C17 C21 1.5252(16) . ?
C18 C20 1.5346(18) . ?
C18 C19 1.5392(17) . ?
C21 C23 1.5286(18) . ?
C21 C22 1.5366(17) . ?
C24 Si1 1.8771(15) . ?
C25 Si1 1.8735(16) . ?
C26 Si1 1.8694(15) . ?
C27 Si2 1.8851(15) . ?
C28 Si2 1.8881(15) . ?
C29 Si2 1.8849(15) . ?
C30 Si3 1.8790(15) . ?
C31 Si3 1.8749(16) . ?
C32 Si3 1.8835(15) . ?
C33 Si4 1.8796(16) . ?
C34 Si4 1.8850(15) . ?
C35 Si4 1.8753(14) . ?
Mg1 N2 2.0149(10) . ?
Mg1 N3 2.0226(11) . ?
Mg1 Si1 2.9870(5) . ?
Mg1 Si3 3.1893(5) . ?
Mg1 Si4 3.2565(5) . ?
N2 Si2 1.7068(10) . ?
N2 Si1 1.7084(10) . ?
N3 Si4 1.7067(11) . ?
N3 Si3 1.7121(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 107.87(9) . . ?
N1 C1 Mg1 139.42(8) . . ?
C2 C1 Mg1 112.68(7) . . ?
C1 C2 C3 104.29(9) . . ?
C1 C2 C6 105.78(9) . . ?
C3 C2 C6 111.99(10) . . ?
C1 C2 C5 113.56(9) . . ?
C3 C2 C5 113.25(9) . . ?
C6 C2 C5 107.78(9) . . ?
C4 C3 C2 105.67(9) . . ?
C11 C4 C3 113.74(11) . . ?
C11 C4 C10 109.08(11) . . ?
C3 C4 C10 111.87(10) . . ?
C11 C4 N1 112.56(9) . . ?
C3 C4 N1 99.53(9) . . ?
C10 C4 N1 109.80(10) . . ?
C9 C5 C2 111.97(11) . . ?
C7 C6 C2 112.19(10) . . ?
C8 C7 C6 110.43(12) . . ?
C9 C8 C7 110.92(12) . . ?
C8 C9 C5 111.60(11) . . ?
C13 C12 C17 121.51(10) . . ?
C13 C12 N1 122.12(10) . . ?
C17 C12 N1 116.29(10) . . ?
C14 C13 C12 117.43(11) . . ?
C14 C13 C18 117.32(11) . . ?
C12 C13 C18 125.17(11) . . ?
C15 C14 C13 121.87(12) . . ?
C14 C15 C16 119.61(12) . . ?
C15 C16 C17 121.40(12) . . ?
C16 C17 C12 118.13(11) . . ?
C16 C17 C21 116.91(11) . . ?
C12 C17 C21 124.94(10) . . ?
C13 C18 C20 112.86(11) . . ?
C13 C18 C19 109.81(10) . . ?
C20 C18 C19 108.12(10) . . ?
C17 C21 C23 109.78(10) . . ?
C17 C21 C22 112.46(10) . . ?
C23 C21 C22 109.62(10) . . ?
N2 Mg1 N3 124.30(4) . . ?
N2 Mg1 C1 123.11(4) . . ?
N3 Mg1 C1 111.65(4) . . ?
N2 Mg1 Si1 33.28(3) . . ?
N3 Mg1 Si1 120.28(3) . . ?
C1 Mg1 Si1 121.31(3) . . ?
N2 Mg1 Si3 99.90(3) . . ?
N3 Mg1 Si3 28.56(3) . . ?
C1 Mg1 Si3 129.26(3) . . ?
Si1 Mg1 Si3 109.396(15) . . ?
N2 Mg1 Si4 137.26(3) . . ?
N3 Mg1 Si4 26.56(3) . . ?
C1 Mg1 Si4 97.85(3) . . ?
Si1 Mg1 Si4 116.491(15) . . ?
Si3 Mg1 Si4 54.521(11) . . ?
C1 N1 C12 123.98(9) . . ?
C1 N1 C4 115.10(9) . . ?
C12 N1 C4 120.38(9) . . ?
Si2 N2 Si1 120.67(6) . . ?
Si2 N2 Mg1 132.71(6) . . ?
Si1 N2 Mg1 106.40(5) . . ?
Si4 N3 Si3 119.49(6) . . ?
Si4 N3 Mg1 121.44(6) . . ?
Si3 N3 Mg1 117.05(6) . . ?
N2 Si1 C26 115.01(7) . . ?
N2 Si1 C25 115.71(6) . . ?
C26 Si1 C25 106.85(8) . . ?
N2 Si1 C24 106.48(6) . . ?
C26 Si1 C24 107.25(9) . . ?
C25 Si1 C24 104.76(8) . . ?
C26 Si1 Mg1 130.20(6) . . ?
C25 Si1 Mg1 122.75(5) . . ?
C24 Si1 Mg1 66.30(5) . . ?
N2 Si2 C29 112.94(6) . . ?
N2 Si2 C27 112.91(6) . . ?
C29 Si2 C27 105.63(7) . . ?
N2 Si2 C28 114.28(6) . . ?
C29 Si2 C28 105.65(7) . . ?
C27 Si2 C28 104.61(7) . . ?
N3 Si3 C31 111.29(6) . . ?
N3 Si3 C30 111.66(6) . . ?
C31 Si3 C30 108.12(7) . . ?
N3 Si3 C32 114.60(6) . . ?
C31 Si3 C32 103.73(8) . . ?
C30 Si3 C32 106.96(7) . . ?
C31 Si3 Mg1 85.66(5) . . ?
C30 Si3 Mg1 100.44(5) . . ?
C32 Si3 Mg1 146.24(5) . . ?
N3 Si4 C35 111.32(6) . . ?
N3 Si4 C33 112.36(7) . . ?
C35 Si4 C33 106.25(7) . . ?
N3 Si4 C34 115.76(6) . . ?
C35 Si4 C34 104.13(7) . . ?
C33 Si4 C34 106.27(8) . . ?
C35 Si4 Mg1 80.03(5) . . ?
C33 Si4 Mg1 117.38(6) . . ?
C34 Si4 Mg1 133.17(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 9.60(12) . . . . ?
Mg1 C1 C2 C3 -168.81(7) . . . . ?
N1 C1 C2 C6 127.86(10) . . . . ?
Mg1 C1 C2 C6 -50.55(10) . . . . ?
N1 C1 C2 C5 -114.15(11) . . . . ?
Mg1 C1 C2 C5 67.45(11) . . . . ?
C1 C2 C3 C4 -23.50(12) . . . . ?
C6 C2 C3 C4 -137.43(10) . . . . ?
C5 C2 C3 C4 100.44(11) . . . . ?
C2 C3 C4 C11 146.43(10) . . . . ?
C2 C3 C4 C10 -89.43(12) . . . . ?
C2 C3 C4 N1 26.51(11) . . . . ?
C1 C2 C5 C9 -172.85(10) . . . . ?
C3 C2 C5 C9 68.44(13) . . . . ?
C6 C2 C5 C9 -56.01(13) . . . . ?
C1 C2 C6 C7 179.29(10) . . . . ?
C3 C2 C6 C7 -67.70(13) . . . . ?
C5 C2 C6 C7 57.50(13) . . . . ?
C2 C6 C7 C8 -58.45(15) . . . . ?
C6 C7 C8 C9 55.82(16) . . . . ?
C7 C8 C9 C5 -55.17(16) . . . . ?
C2 C5 C9 C8 56.32(15) . . . . ?
C17 C12 C13 C14 -2.37(18) . . . . ?
N1 C12 C13 C14 -179.13(11) . . . . ?
C17 C12 C13 C18 174.38(11) . . . . ?
N1 C12 C13 C18 -2.37(18) . . . . ?
C12 C13 C14 C15 1.7(2) . . . . ?
C18 C13 C14 C15 -175.36(13) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C15 C16 C17 C12 -0.2(2) . . . . ?
C15 C16 C17 C21 -178.81(13) . . . . ?
C13 C12 C17 C16 1.66(18) . . . . ?
N1 C12 C17 C16 178.59(11) . . . . ?
C13 C12 C17 C21 -179.80(11) . . . . ?
N1 C12 C17 C21 -2.87(17) . . . . ?
C14 C13 C18 C20 -53.98(15) . . . . ?
C12 C13 C18 C20 129.27(12) . . . . ?
C14 C13 C18 C19 66.72(15) . . . . ?
C12 C13 C18 C19 -110.04(13) . . . . ?
C16 C17 C21 C23 69.91(14) . . . . ?
C12 C17 C21 C23 -108.65(13) . . . . ?
C16 C17 C21 C22 -52.42(15) . . . . ?
C12 C17 C21 C22 129.02(13) . . . . ?
C2 C1 N1 C12 -162.98(10) . . . . ?
Mg1 C1 N1 C12 14.76(18) . . . . ?
C2 C1 N1 C4 8.50(13) . . . . ?
Mg1 C1 N1 C4 -173.76(9) . . . . ?
C13 C12 N1 C1 -99.78(14) . . . . ?
C17 C12 N1 C1 83.31(14) . . . . ?
C13 C12 N1 C4 89.17(13) . . . . ?
C17 C12 N1 C4 -87.74(13) . . . . ?
C11 C4 N1 C1 -143.56(11) . . . . ?
C3 C4 N1 C1 -22.79(12) . . . . ?
C10 C4 N1 C1 94.72(12) . . . . ?
C11 C4 N1 C12 28.25(15) . . . . ?
C3 C4 N1 C12 149.03(10) . . . . ?
C10 C4 N1 C12 -93.47(12) . . . . ?
Si2 N2 Si1 C26 -51.82(10) . . . . ?
Mg1 N2 Si1 C26 123.44(8) . . . . ?
Si2 N2 Si1 C25 73.60(9) . . . . ?
Mg1 N2 Si1 C25 -111.14(8) . . . . ?
Si2 N2 Si1 C24 -170.47(8) . . . . ?
Mg1 N2 Si1 C24 4.80(8) . . . . ?
Si2 N2 Si1 Mg1 -175.27(10) . . . . ?
Si1 N2 Si2 C29 -156.10(7) . . . . ?
Mg1 N2 Si2 C29 30.09(10) . . . . ?
Si1 N2 Si2 C27 -36.32(10) . . . . ?
Mg1 N2 Si2 C27 149.87(8) . . . . ?
Si1 N2 Si2 C28 83.10(9) . . . . ?
Mg1 N2 Si2 C28 -90.72(9) . . . . ?
Si4 N3 Si3 C31 151.44(7) . . . . ?
Mg1 N3 Si3 C31 -44.50(8) . . . . ?
Si4 N3 Si3 C30 -87.64(8) . . . . ?
Mg1 N3 Si3 C30 76.41(8) . . . . ?
Si4 N3 Si3 C32 34.16(10) . . . . ?
Mg1 N3 Si3 C32 -161.79(8) . . . . ?
Si4 N3 Si3 Mg1 -164.05(11) . . . . ?
Si3 N3 Si4 C35 176.09(7) . . . . ?
Mg1 N3 Si4 C35 12.76(9) . . . . ?
Si3 N3 Si4 C33 57.06(9) . . . . ?
Mg1 N3 Si4 C33 -106.27(8) . . . . ?
Si3 N3 Si4 C34 -65.27(9) . . . . ?
Mg1 N3 Si4 C34 131.40(8) . . . . ?
Si3 N3 Si4 Mg1 163.33(11) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.040

_shelxl_version_number           2014-3


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_026ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1060198'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H75 Ba N3 O Si4'
_chemical_formula_sum            'C36 H75 Ba N3 O Si4'
_chemical_formula_weight         815.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.5830(2)
_cell_length_b                   20.8237(4)
_cell_length_c                   17.9449(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.982(2)
_cell_angle_gamma                90
_cell_volume                     4690.65(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9057
_cell_measurement_theta_min      3.2529
_cell_measurement_theta_max      75.9437

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    7.759
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_T_min  0.76166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            22748
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.256
_diffrn_reflns_theta_max         76.134
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9620
_reflns_number_gt                8301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
Sir-92. Altomare, A.; Cascarano, G.; Giacovazzo, C.;
 Guagliardi, A. J. Appl. Cryst. 1994, 27, 435.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+4.1976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9620
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5162(3) 0.30321(16) 0.3253(2) 0.0353(7) Uani 1 1 d . . . . .
C2 C 0.5107(3) 0.31121(19) 0.2402(2) 0.0438(8) Uani 1 1 d . . . . .
C3 C 0.4688(4) 0.3809(2) 0.2264(2) 0.0564(11) Uani 1 1 d . . . . .
H3A H 0.5079 0.4020 0.1872 0.068 Uiso 1 1 calc R U . . .
H3B H 0.3920 0.3803 0.2102 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4868(3) 0.41620(18) 0.2991(2) 0.0436(8) Uani 1 1 d . . . . .
C5 C 0.6182(4) 0.2994(3) 0.2097(3) 0.0687(13) Uani 1 1 d . . . . .
H5A H 0.6708 0.3290 0.2336 0.103 Uiso 1 1 calc R U . . .
H5B H 0.6130 0.3066 0.1556 0.103 Uiso 1 1 calc R U . . .
H5C H 0.6404 0.2551 0.2203 0.103 Uiso 1 1 calc R U . . .
C6 C 0.4288(4) 0.2632(2) 0.2067(3) 0.0638(13) Uani 1 1 d . . . . .
H6A H 0.4198 0.2692 0.1525 0.096 Uiso 1 1 calc R U . . .
H6B H 0.3604 0.2702 0.2285 0.096 Uiso 1 1 calc R U . . .
H6C H 0.4535 0.2194 0.2178 0.096 Uiso 1 1 calc R U . . .
C7 C 0.5895(4) 0.4543(2) 0.3076(3) 0.0576(11) Uani 1 1 d . . . . .
H7A H 0.6499 0.4259 0.3002 0.086 Uiso 1 1 calc R U . . .
H7B H 0.5976 0.4731 0.3577 0.086 Uiso 1 1 calc R U . . .
H7C H 0.5875 0.4887 0.2702 0.086 Uiso 1 1 calc R U . . .
C8 C 0.3974(4) 0.4625(3) 0.3157(4) 0.0725(15) Uani 1 1 d . . . . .
H8A H 0.4009 0.5006 0.2838 0.109 Uiso 1 1 calc R U . . .
H8B H 0.4054 0.4755 0.3683 0.109 Uiso 1 1 calc R U . . .
H8C H 0.3284 0.4412 0.3056 0.109 Uiso 1 1 calc R U . . .
C9 C 0.4807(3) 0.36727(16) 0.43257(19) 0.0349(7) Uani 1 1 d . . . . .
C10 C 0.5681(3) 0.37870(17) 0.4833(2) 0.0389(7) Uani 1 1 d . . . . .
C11 C 0.5483(3) 0.3869(2) 0.5585(2) 0.0468(9) Uani 1 1 d . . . . .
H11 H 0.6064 0.3948 0.5941 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4460(3) 0.3839(2) 0.5821(2) 0.0524(10) Uani 1 1 d . . . . .
H12 H 0.4342 0.3900 0.6334 0.063 Uiso 1 1 calc R U . . .
C13 C 0.3607(3) 0.3720(2) 0.5308(2) 0.0505(9) Uani 1 1 d . . . . .
H13 H 0.2908 0.3697 0.5475 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3757(3) 0.36324(18) 0.4551(2) 0.0430(8) Uani 1 1 d . . . . .
C15 C 0.6829(3) 0.38061(18) 0.4630(2) 0.0402(7) Uani 1 1 d . . . . .
H15 H 0.6837 0.3757 0.4076 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7361(3) 0.4448(2) 0.4851(3) 0.0540(10) Uani 1 1 d . . . . .
H16A H 0.6911 0.4802 0.4656 0.081 Uiso 1 1 calc R U . . .
H16B H 0.8058 0.4473 0.4642 0.081 Uiso 1 1 calc R U . . .
H16C H 0.7452 0.4478 0.5397 0.081 Uiso 1 1 calc R U . . .
C17 C 0.7460(3) 0.3251(2) 0.4998(3) 0.0499(9) Uani 1 1 d . . . . .
H17A H 0.7476 0.3296 0.5543 0.075 Uiso 1 1 calc R U . . .
H17B H 0.8189 0.3257 0.4840 0.075 Uiso 1 1 calc R U . . .
H17C H 0.7118 0.2843 0.4849 0.075 Uiso 1 1 calc R U . . .
C18 C 0.2799(3) 0.3453(2) 0.4023(3) 0.0496(9) Uani 1 1 d . . . . .
H18 H 0.3014 0.3488 0.3499 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1838(4) 0.3891(3) 0.4102(3) 0.0696(14) Uani 1 1 d . . . . .
H19A H 0.1268 0.3773 0.3727 0.104 Uiso 1 1 calc R U . . .
H19B H 0.2046 0.4338 0.4027 0.104 Uiso 1 1 calc R U . . .
H19C H 0.1583 0.3842 0.4603 0.104 Uiso 1 1 calc R U . . .
C20 C 0.2482(5) 0.2763(3) 0.4159(4) 0.0856(19) Uani 1 1 d . . . . .
H20A H 0.3077 0.2478 0.4062 0.128 Uiso 1 1 calc R U . . .
H20B H 0.1862 0.2651 0.3823 0.128 Uiso 1 1 calc R U . . .
H20C H 0.2303 0.2713 0.4678 0.128 Uiso 1 1 calc R U . . .
C21 C 0.8561(4) 0.2393(3) 0.3370(3) 0.0601(11) Uani 1 1 d . . . . .
H21A H 0.8302 0.2259 0.2866 0.090 Uiso 1 1 calc R U . . .
H21B H 0.9174 0.2679 0.3340 0.090 Uiso 1 1 calc R U . . .
H21C H 0.7992 0.2619 0.3609 0.090 Uiso 1 1 calc R U . . .
C22 C 0.9732(4) 0.1967(3) 0.4817(3) 0.0678(14) Uani 1 1 d . . . . .
H22A H 0.9244 0.2199 0.5124 0.102 Uiso 1 1 calc R U . . .
H22B H 1.0300 0.2256 0.4681 0.102 Uiso 1 1 calc R U . . .
H22C H 1.0044 0.1603 0.5102 0.102 Uiso 1 1 calc R U . . .
C23 C 0.9980(4) 0.1240(3) 0.3381(3) 0.0686(14) Uani 1 1 d . . . . .
H23A H 1.0317 0.0892 0.3679 0.103 Uiso 1 1 calc R U . . .
H23B H 1.0524 0.1547 0.3246 0.103 Uiso 1 1 calc R U . . .
H23C H 0.9619 0.1061 0.2925 0.103 Uiso 1 1 calc R U . . .
C24 C 0.8542(3) 0.0404(3) 0.5428(2) 0.0586(11) Uani 1 1 d . . . . .
H24A H 0.9311 0.0435 0.5380 0.088 Uiso 1 1 calc R U . . .
H24B H 0.8374 -0.0013 0.5644 0.088 Uiso 1 1 calc R U . . .
H24C H 0.8317 0.0749 0.5755 0.088 Uiso 1 1 calc R U . . .
C25 C 0.8334(4) -0.0184(3) 0.3903(3) 0.0666(13) Uani 1 1 d . . . . .
H25A H 0.7926 -0.0200 0.3418 0.100 Uiso 1 1 calc R U . . .
H25B H 0.8258 -0.0593 0.4165 0.100 Uiso 1 1 calc R U . . .
H25C H 0.9087 -0.0109 0.3827 0.100 Uiso 1 1 calc R U . . .
C26 C 0.6373(3) 0.0268(2) 0.4579(2) 0.0468(9) Uani 1 1 d . . . . .
H26A H 0.6060 0.0571 0.4920 0.070 Uiso 1 1 calc R U . . .
H26B H 0.6332 -0.0168 0.4781 0.070 Uiso 1 1 calc R U . . .
H26C H 0.5979 0.0287 0.4089 0.070 Uiso 1 1 calc R U . . .
C27 C 0.5993(4) -0.0289(2) 0.2101(3) 0.0629(12) Uani 1 1 d . . . . .
H27A H 0.6314 -0.0395 0.2599 0.094 Uiso 1 1 calc R U . . .
H27B H 0.6472 -0.0422 0.1722 0.094 Uiso 1 1 calc R U . . .
H27C H 0.5311 -0.0513 0.2017 0.094 Uiso 1 1 calc R U . . .
C28 C 0.7129(3) 0.0975(2) 0.2060(2) 0.0486(9) Uani 1 1 d . . . . .
H28A H 0.7067 0.1431 0.1927 0.073 Uiso 1 1 calc R U . . .
H28B H 0.7558 0.0754 0.1704 0.073 Uiso 1 1 calc R U . . .
H28C H 0.7475 0.0934 0.2565 0.073 Uiso 1 1 calc R U . . .
C29 C 0.5143(4) 0.0751(4) 0.1065(2) 0.0764(17) Uani 1 1 d . . . . .
H29A H 0.4441 0.0546 0.1012 0.115 Uiso 1 1 calc R U . . .
H29B H 0.5600 0.0569 0.0698 0.115 Uiso 1 1 calc R U . . .
H29C H 0.5065 0.1214 0.0981 0.115 Uiso 1 1 calc R U . . .
C30 C 0.3597(4) -0.0159(2) 0.3049(3) 0.0529(10) Uani 1 1 d . . . . .
H30A H 0.3631 -0.0379 0.2569 0.079 Uiso 1 1 calc R U . . .
H30B H 0.2892 -0.0225 0.3237 0.079 Uiso 1 1 calc R U . . .
H30C H 0.4145 -0.0334 0.3408 0.079 Uiso 1 1 calc R U . . .
C31 C 0.2759(3) 0.1022(2) 0.2225(2) 0.0503(9) Uani 1 1 d . . . . .
H31A H 0.2862 0.1482 0.2137 0.075 Uiso 1 1 calc R U . . .
H31B H 0.2060 0.0953 0.2420 0.075 Uiso 1 1 calc R U . . .
H31C H 0.2796 0.0787 0.1754 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3548(3) 0.1102(2) 0.3845(2) 0.0530(10) Uani 1 1 d . . . . .
H32A H 0.4050 0.0935 0.4240 0.079 Uiso 1 1 calc R U . . .
H32B H 0.2818 0.0999 0.3962 0.079 Uiso 1 1 calc R U . . .
H32C H 0.3628 0.1569 0.3811 0.079 Uiso 1 1 calc R U . . .
C33 C 0.6462(5) 0.1738(2) 0.5840(3) 0.0617(12) Uani 1 1 d . . . . .
H33A H 0.7149 0.1916 0.5698 0.074 Uiso 1 1 calc R U . . .
H33B H 0.6558 0.1276 0.5956 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6075(6) 0.2091(3) 0.6493(3) 0.0828(17) Uani 1 1 d . . . . .
H34A H 0.6269 0.2551 0.6478 0.099 Uiso 1 1 calc R U . . .
H34B H 0.6370 0.1903 0.6970 0.099 Uiso 1 1 calc R U . . .
C35 C 0.4888(6) 0.2002(4) 0.6397(3) 0.0872(19) Uani 1 1 d . . . . .
H35A H 0.4510 0.2351 0.6642 0.105 Uiso 1 1 calc R U . . .
H35B H 0.4672 0.1583 0.6600 0.105 Uiso 1 1 calc R U . . .
C36 C 0.4677(5) 0.2026(3) 0.5547(3) 0.0738(15) Uani 1 1 d . . . . .
H36A H 0.4086 0.1734 0.5384 0.089 Uiso 1 1 calc R U . . .
H36B H 0.4484 0.2467 0.5383 0.089 Uiso 1 1 calc R U . . .
N1 N 0.4959(2) 0.35892(14) 0.35346(17) 0.0348(6) Uani 1 1 d . . . . .
N2 N 0.7890(2) 0.12274(17) 0.41023(17) 0.0410(7) Uani 1 1 d . . . . .
N3 N 0.5076(2) 0.09186(15) 0.27215(16) 0.0366(6) Uani 1 1 d . . . . .
Si1 Si 0.89745(8) 0.16616(6) 0.39418(6) 0.0451(2) Uani 1 1 d . . . . .
Si2 Si 0.78172(7) 0.04868(5) 0.44783(5) 0.0414(2) Uani 1 1 d . . . . .
Si3 Si 0.57650(7) 0.06046(6) 0.20339(5) 0.0412(2) Uani 1 1 d . . . . .
Si4 Si 0.38316(7) 0.07230(4) 0.29221(5) 0.03427(18) Uani 1 1 d . . . . .
Ba1 Ba 0.60008(2) 0.16795(2) 0.37306(2) 0.03291(7) Uani 1 1 d . . . . .
O1 O 0.5631(3) 0.18301(15) 0.52405(16) 0.0545(7) 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 N1 1.298(5) . ?
C1 C2 1.533(5) . ?
C1 Ba1 3.108(3) . ?
C2 C5 1.514(7) . ?
C2 C6 1.529(6) . ?
C2 C3 1.557(6) . ?
C3 C4 1.501(6) . ?
C4 C7 1.516(6) . ?
C4 C8 1.527(6) . ?
C4 N1 1.539(4) . ?
C9 C10 1.398(5) . ?
C9 C14 1.410(5) . ?
C9 N1 1.456(5) . ?
C10 C11 1.400(6) . ?
C10 C15 1.515(5) . ?
C11 C12 1.385(6) . ?
C12 C13 1.387(6) . ?
C13 C14 1.397(6) . ?
C14 C18 1.527(6) . ?
C15 C17 1.526(5) . ?
C15 C16 1.534(5) . ?
C18 C20 1.516(7) . ?
C18 C19 1.529(6) . ?
C21 Si1 1.888(5) . ?
C22 Si1 1.890(5) . ?
C23 Si1 1.888(5) . ?
C24 Si2 1.884(4) . ?
C25 Si2 1.879(5) . ?
C26 Si2 1.895(4) . ?
C27 Si3 1.884(5) . ?
C28 Si3 1.880(4) . ?
C29 Si3 1.881(5) . ?
C30 Si4 1.877(4) . ?
C31 Si4 1.882(4) . ?
C32 Si4 1.891(4) . ?
C33 O1 1.460(6) . ?
C33 C34 1.493(8) . ?
C34 C35 1.503(10) . ?
C35 C36 1.531(8) . ?
C36 O1 1.415(6) . ?
N2 Si1 1.679(3) . ?
N2 Si2 1.688(4) . ?
N2 Ba1 2.600(3) . ?
N3 Si4 1.682(3) . ?
N3 Si3 1.688(3) . ?
N3 Ba1 2.617(3) . ?
Ba1 O1 2.798(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
N1 C1 C2 107.1(3) . . ?
N1 C1 Ba1 140.8(2) . . ?
C2 C1 Ba1 111.4(2) . . ?
C5 C2 C6 110.3(4) . . ?
C5 C2 C1 111.2(3) . . ?
C6 C2 C1 107.6(3) . . ?
C5 C2 C3 113.3(4) . . ?
C6 C2 C3 109.6(4) . . ?
C1 C2 C3 104.5(3) . . ?
C4 C3 C2 106.9(3) . . ?
C3 C4 C7 114.8(4) . . ?
C3 C4 C8 114.2(4) . . ?
C7 C4 C8 106.5(4) . . ?
C3 C4 N1 99.8(3) . . ?
C7 C4 N1 108.5(3) . . ?
C8 C4 N1 112.9(3) . . ?
C10 C9 C14 122.2(3) . . ?
C10 C9 N1 120.3(3) . . ?
C14 C9 N1 117.5(3) . . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 C15 124.6(3) . . ?
C11 C10 C15 117.7(3) . . ?
C12 C11 C10 121.4(4) . . ?
C11 C12 C13 119.9(4) . . ?
C12 C13 C14 121.2(4) . . ?
C13 C14 C9 117.7(4) . . ?
C13 C14 C18 118.7(4) . . ?
C9 C14 C18 123.5(4) . . ?
C10 C15 C17 110.6(3) . . ?
C10 C15 C16 111.5(3) . . ?
C17 C15 C16 110.1(3) . . ?
C20 C18 C14 109.8(4) . . ?
C20 C18 C19 109.4(4) . . ?
C14 C18 C19 113.1(4) . . ?
O1 C33 C34 104.9(4) . . ?
C33 C34 C35 103.0(5) . . ?
C34 C35 C36 102.3(5) . . ?
O1 C36 C35 106.5(5) . . ?
C1 N1 C9 122.0(3) . . ?
C1 N1 C4 117.0(3) . . ?
C9 N1 C4 121.1(3) . . ?
Si1 N2 Si2 128.87(19) . . ?
Si1 N2 Ba1 120.04(17) . . ?
Si2 N2 Ba1 111.07(14) . . ?
Si4 N3 Si3 126.57(19) . . ?
Si4 N3 Ba1 111.98(14) . . ?
Si3 N3 Ba1 120.95(14) . . ?
N2 Si1 C23 115.1(2) . . ?
N2 Si1 C21 109.32(18) . . ?
C23 Si1 C21 104.8(2) . . ?
N2 Si1 C22 114.03(19) . . ?
C23 Si1 C22 106.4(2) . . ?
C21 Si1 C22 106.5(3) . . ?
N2 Si2 C25 115.4(2) . . ?
N2 Si2 C24 114.1(2) . . ?
C25 Si2 C24 105.4(2) . . ?
N2 Si2 C26 109.69(16) . . ?
C25 Si2 C26 104.1(2) . . ?
C24 Si2 C26 107.4(2) . . ?
N3 Si3 C28 109.67(17) . . ?
N3 Si3 C29 114.28(19) . . ?
C28 Si3 C29 106.1(2) . . ?
N3 Si3 C27 114.8(2) . . ?
C28 Si3 C27 105.6(2) . . ?
C29 Si3 C27 105.7(3) . . ?
N3 Si4 C30 114.83(18) . . ?
N3 Si4 C31 114.40(17) . . ?
C30 Si4 C31 107.0(2) . . ?
N3 Si4 C32 108.78(17) . . ?
C30 Si4 C32 105.1(2) . . ?
C31 Si4 C32 105.9(2) . . ?
N2 Ba1 N3 108.22(10) . . ?
N2 Ba1 O1 90.15(9) . . ?
N3 Ba1 O1 129.95(10) . . ?
N2 Ba1 C1 133.30(10) . . ?
N3 Ba1 C1 103.40(9) . . ?
O1 Ba1 C1 95.14(9) . . ?
C36 O1 C33 109.6(4) . . ?
C36 O1 Ba1 127.7(3) . . ?
C33 O1 Ba1 122.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C5 115.5(4) . . . . ?
Ba1 C1 C2 C5 -56.9(4) . . . . ?
N1 C1 C2 C6 -123.5(4) . . . . ?
Ba1 C1 C2 C6 64.1(4) . . . . ?
N1 C1 C2 C3 -7.0(4) . . . . ?
Ba1 C1 C2 C3 -179.5(2) . . . . ?
C5 C2 C3 C4 -102.7(4) . . . . ?
C6 C2 C3 C4 133.5(4) . . . . ?
C1 C2 C3 C4 18.5(4) . . . . ?
C2 C3 C4 C7 94.9(4) . . . . ?
C2 C3 C4 C8 -141.7(4) . . . . ?
C2 C3 C4 N1 -20.9(4) . . . . ?
C14 C9 C10 C11 -0.7(5) . . . . ?
N1 C9 C10 C11 179.4(3) . . . . ?
C14 C9 C10 C15 177.2(3) . . . . ?
N1 C9 C10 C15 -2.7(5) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C15 C10 C11 C12 -178.0(4) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 C9 -0.3(6) . . . . ?
C12 C13 C14 C18 175.5(4) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
N1 C9 C14 C13 -179.3(3) . . . . ?
C10 C9 C14 C18 -174.7(4) . . . . ?
N1 C9 C14 C18 5.2(5) . . . . ?
C9 C10 C15 C17 -114.1(4) . . . . ?
C11 C10 C15 C17 63.8(4) . . . . ?
C9 C10 C15 C16 123.0(4) . . . . ?
C11 C10 C15 C16 -59.1(5) . . . . ?
C13 C14 C18 C20 -72.4(6) . . . . ?
C9 C14 C18 C20 103.1(5) . . . . ?
C13 C14 C18 C19 50.1(6) . . . . ?
C9 C14 C18 C19 -134.4(4) . . . . ?
O1 C33 C34 C35 33.9(6) . . . . ?
C33 C34 C35 C36 -36.0(7) . . . . ?
C34 C35 C36 O1 25.8(7) . . . . ?
C2 C1 N1 C9 171.8(3) . . . . ?
Ba1 C1 N1 C9 -19.4(5) . . . . ?
C2 C1 N1 C4 -7.3(4) . . . . ?
Ba1 C1 N1 C4 161.5(3) . . . . ?
C10 C9 N1 C1 87.8(4) . . . . ?
C14 C9 N1 C1 -92.1(4) . . . . ?
C10 C9 N1 C4 -93.2(4) . . . . ?
C14 C9 N1 C4 86.9(4) . . . . ?
C3 C4 N1 C1 18.6(4) . . . . ?
C7 C4 N1 C1 -101.8(4) . . . . ?
C8 C4 N1 C1 140.3(4) . . . . ?
C3 C4 N1 C9 -160.5(3) . . . . ?
C7 C4 N1 C9 79.0(4) . . . . ?
C8 C4 N1 C9 -38.8(5) . . . . ?
Si2 N2 Si1 C23 53.3(3) . . . . ?
Ba1 N2 Si1 C23 -125.4(2) . . . . ?
Si2 N2 Si1 C21 170.9(2) . . . . ?
Ba1 N2 Si1 C21 -7.8(2) . . . . ?
Si2 N2 Si1 C22 -70.0(3) . . . . ?
Ba1 N2 Si1 C22 111.3(3) . . . . ?
Si1 N2 Si2 C25 -66.6(3) . . . . ?
Ba1 N2 Si2 C25 112.2(2) . . . . ?
Si1 N2 Si2 C24 55.7(3) . . . . ?
Ba1 N2 Si2 C24 -125.49(19) . . . . ?
Si1 N2 Si2 C26 176.2(2) . . . . ?
Ba1 N2 Si2 C26 -5.0(2) . . . . ?
Si4 N3 Si3 C28 -178.8(2) . . . . ?
Ba1 N3 Si3 C28 -7.7(2) . . . . ?
Si4 N3 Si3 C29 62.2(3) . . . . ?
Ba1 N3 Si3 C29 -126.6(3) . . . . ?
Si4 N3 Si3 C27 -60.2(3) . . . . ?
Ba1 N3 Si3 C27 111.0(2) . . . . ?
Si3 N3 Si4 C30 52.1(3) . . . . ?
Ba1 N3 Si4 C30 -119.7(2) . . . . ?
Si3 N3 Si4 C31 -72.2(3) . . . . ?
Ba1 N3 Si4 C31 115.91(19) . . . . ?
Si3 N3 Si4 C32 169.6(2) . . . . ?
Ba1 N3 Si4 C32 -2.3(2) . . . . ?
C35 C36 O1 C33 -5.0(6) . . . . ?
C35 C36 O1 Ba1 177.6(4) . . . . ?
C34 C33 O1 C36 -18.2(6) . . . . ?
C34 C33 O1 Ba1 159.4(4) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.079

_shelxl_version_number           2014-3


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_027ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1060199'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_027ZRT15            
;
PROBLEM: Atom C20             has ADP max/min Ratio .....        3.1 prolat
RESPONSE: Atom C20 has an ADP max.min ratio of 3.1. C20 is a methyl group part of 
an isopropyl group. The elongated ellipsoid is common in such groups
and, as such, was not modelled using any restraints.
;
_vrf_PLAT220_027ZRT15            
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: Atom C20 has an ADP max.min ratio of 3.1. C20 is a methyl group part of 
an isopropyl group. The elongated ellipsoid is common in such groups
and, as such, was not modelled using any restraints. 
The thf molecule bound to the barium centre was disordered and has been
treated using PART commands and SADI restraints.

;
_vrf_PLAT222_027ZRT15            
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        4.5 Ratio 
RESPONSE: The thf molecule bound to the barium centre was disordered and has been
treated using PART commands and SADI restraints.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H79 Ba N3 O Si4'
_chemical_formula_sum            'C39 H79 Ba N3 O Si4'
_chemical_formula_weight         855.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.09010(10)
_cell_length_b                   18.1027(2)
_cell_length_c                   23.5571(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.4070(10)
_cell_angle_gamma                90
_cell_volume                     5100.39(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)


_exptl_crystal_description       shard
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    7.157
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_T_min  0.39565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 188 43 ' '
2 0.000 0.000 0.500 73 1 ' '
3 0.500 0.500 0.500 188 43 ' '
4 0.500 0.500 0.000 73 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Platon-Squeeze was used to account for disordered solvent
that could not be refined in a satisfactory manner. 88 
electrons per unit cell relates to two disordered pentane
molecules (from which the crystals were grown).
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            60384
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         76.100
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10543
_reflns_number_gt                9928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SUPERFLIP. Palatinus, L.; Chapuis, G. 
J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+2.0575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10543
_refine_ls_number_parameters     488
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47433(13) 0.94819(10) 0.28322(7) 0.0309(3) Uani 1 1 d . . . . .
C2 C 0.39968(13) 0.99770(10) 0.24147(7) 0.0298(3) Uani 1 1 d . . . . .
C3 C 0.31747(14) 1.03479(11) 0.27729(7) 0.0344(4) Uani 1 1 d . . . . .
H3A H 0.3072 1.0876 0.2669 0.041 Uiso 1 1 calc R U . . .
H3B H 0.2437 1.0100 0.2705 0.041 Uiso 1 1 calc R U . . .
C4 C 0.36996(14) 1.02680(10) 0.34005(7) 0.0313(3) Uani 1 1 d . . . . .
C5 C 0.33762(15) 0.94838(11) 0.19361(8) 0.0361(4) Uani 1 1 d . . . . .
H5A H 0.3929 0.9187 0.1763 0.043 Uiso 1 1 calc R U . . .
H5B H 0.2882 0.9138 0.2106 0.043 Uiso 1 1 calc R U . . .
C6 C 0.26756(16) 0.99358(13) 0.14663(8) 0.0443(5) Uani 1 1 d . . . . .
H6A H 0.2311 0.9599 0.1164 0.053 Uiso 1 1 calc R U . . .
H6B H 0.2081 1.0201 0.1631 0.053 Uiso 1 1 calc R U . . .
C7 C 0.33949(18) 1.04908(15) 0.12011(9) 0.0504(5) Uani 1 1 d . . . . .
H7A H 0.2914 1.0795 0.0915 0.060 Uiso 1 1 calc R U . . .
H7B H 0.3937 1.0224 0.1000 0.060 Uiso 1 1 calc R U . . .
C8 C 0.40223(18) 1.09898(13) 0.16589(9) 0.0472(5) Uani 1 1 d . . . . .
H8A H 0.3481 1.1301 0.1828 0.057 Uiso 1 1 calc R U . . .
H8B H 0.4525 1.1321 0.1481 0.057 Uiso 1 1 calc R U . . .
C9 C 0.47130(15) 1.05361(12) 0.21340(8) 0.0376(4) Uani 1 1 d . . . . .
H9A H 0.5083 1.0876 0.2432 0.045 Uiso 1 1 calc R U . . .
H9B H 0.5305 1.0266 0.1970 0.045 Uiso 1 1 calc R U . . .
C10 C 0.28598(15) 1.00941(12) 0.38034(8) 0.0380(4) Uani 1 1 d . . . . .
H10A H 0.3259 0.9986 0.4187 0.057 Uiso 1 1 calc R U . . .
H10B H 0.2412 0.9664 0.3659 0.057 Uiso 1 1 calc R U . . .
H10C H 0.2367 1.0520 0.3824 0.057 Uiso 1 1 calc R U . . .
C11 C 0.43588(19) 1.09501(12) 0.36255(10) 0.0483(5) Uani 1 1 d . . . . .
H11A H 0.3848 1.1370 0.3630 0.072 Uiso 1 1 calc R U . . .
H11B H 0.4917 1.1064 0.3376 0.072 Uiso 1 1 calc R U . . .
H11C H 0.4737 1.0855 0.4016 0.072 Uiso 1 1 calc R U . . .
C12 C 0.49504(15) 0.91938(11) 0.38515(7) 0.0357(4) Uani 1 1 d . . . . .
C13 C 0.59533(16) 0.93940(14) 0.41960(8) 0.0457(5) Uani 1 1 d . . . . .
C14 C 0.6299(2) 0.89589(17) 0.46799(9) 0.0576(7) Uani 1 1 d . . . . .
H14 H 0.6972 0.9083 0.4922 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5699(3) 0.83610(16) 0.48147(10) 0.0653(8) Uani 1 1 d . . . . .
H15 H 0.5952 0.8079 0.5148 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4721(3) 0.81664(14) 0.44644(10) 0.0615(7) Uani 1 1 d . . . . .
H16 H 0.4310 0.7748 0.4560 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4329(2) 0.85741(11) 0.39748(9) 0.0442(5) Uani 1 1 d . . . . .
C18 C 0.66992(17) 1.00285(19) 0.40650(9) 0.0639(8) Uani 1 1 d . . . . .
H18 H 0.6328 1.0286 0.3712 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6886(3) 1.0591(2) 0.45546(11) 0.0862(11) Uani 1 1 d . . . . .
H19A H 0.6165 1.0726 0.4668 0.129 Uiso 1 1 calc R U . . .
H19B H 0.7246 1.1033 0.4426 0.129 Uiso 1 1 calc R U . . .
H19C H 0.7366 1.0373 0.4883 0.129 Uiso 1 1 calc R U . . .
C20 C 0.7838(2) 0.9730(3) 0.39445(14) 0.1227(19) Uani 1 1 d . . . . .
H20A H 0.8237 0.9505 0.4294 0.184 Uiso 1 1 calc R U . . .
H20B H 0.8284 1.0138 0.3824 0.184 Uiso 1 1 calc R U . . .
H20C H 0.7717 0.9358 0.3639 0.184 Uiso 1 1 calc R U . . .
C21 C 0.3291(2) 0.83035(12) 0.35852(9) 0.0483(5) Uani 1 1 d . . . . .
H21 H 0.3024 0.8716 0.3318 0.058 Uiso 1 1 calc R U . . .
C22 C 0.2334(3) 0.80968(16) 0.39130(12) 0.0665(7) Uani 1 1 d . . . . .
H22A H 0.2545 0.7661 0.4151 0.100 Uiso 1 1 calc R U . . .
H22B H 0.1663 0.7987 0.3640 0.100 Uiso 1 1 calc R U . . .
H22C H 0.2181 0.8510 0.4159 0.100 Uiso 1 1 calc R U . . .
C23 C 0.3592(3) 0.76546(16) 0.32220(13) 0.0727(8) Uani 1 1 d . . . . .
H23A H 0.4181 0.7806 0.3001 0.109 Uiso 1 1 calc R U . . .
H23B H 0.2929 0.7501 0.2958 0.109 Uiso 1 1 calc R U . . .
H23C H 0.3859 0.7241 0.3473 0.109 Uiso 1 1 calc R U . . .
C24 C 0.77770(16) 1.01508(12) 0.24856(10) 0.0453(5) Uani 1 1 d . . . . .
H24A H 0.7313 1.0261 0.2118 0.068 Uiso 1 1 calc R U . . .
H24B H 0.8089 1.0611 0.2661 0.068 Uiso 1 1 calc R U . . .
H24C H 0.7318 0.9911 0.2743 0.068 Uiso 1 1 calc R U . . .
C25 C 0.99968(18) 0.94922(15) 0.30369(12) 0.0589(6) Uani 1 1 d . . . . .
H25A H 0.9681 0.9220 0.3335 0.088 Uiso 1 1 calc R U . . .
H25B H 1.0171 0.9998 0.3168 0.088 Uiso 1 1 calc R U . . .
H25C H 1.0682 0.9247 0.2960 0.088 Uiso 1 1 calc R U . . .
C26 C 0.9675(2) 1.00048(15) 0.18173(13) 0.0620(7) Uani 1 1 d . . . . .
H26A H 1.0295 0.9701 0.1725 0.093 Uiso 1 1 calc R U . . .
H26B H 0.9964 1.0479 0.1975 0.093 Uiso 1 1 calc R U . . .
H26C H 0.9142 1.0091 0.1468 0.093 Uiso 1 1 calc R U . . .
C27 C 1.0377(2) 0.76623(15) 0.23631(15) 0.0710(8) Uani 1 1 d . . . . .
H27A H 1.0935 0.8057 0.2384 0.106 Uiso 1 1 calc R U . . .
H27B H 1.0672 0.7216 0.2204 0.106 Uiso 1 1 calc R U . . .
H27C H 1.0205 0.7557 0.2749 0.106 Uiso 1 1 calc R U . . .
C28 C 0.80674(18) 0.71516(12) 0.17981(11) 0.0518(5) Uani 1 1 d . . . . .
H28A H 0.7861 0.7018 0.2172 0.078 Uiso 1 1 calc R U . . .
H28B H 0.8432 0.6730 0.1641 0.078 Uiso 1 1 calc R U . . .
H28C H 0.7394 0.7287 0.1535 0.078 Uiso 1 1 calc R U . . .
C29 C 0.9504(2) 0.81205(18) 0.11675(13) 0.0689(7) Uani 1 1 d . . . . .
H29A H 0.8880 0.8334 0.0906 0.103 Uiso 1 1 calc R U . . .
H29B H 0.9722 0.7649 0.1012 0.103 Uiso 1 1 calc R U . . .
H29C H 1.0141 0.8461 0.1207 0.103 Uiso 1 1 calc R U . . .
C30 C 0.64797(18) 0.93902(11) 0.09046(9) 0.0427(4) Uani 1 1 d . . . . .
H30A H 0.6037 0.9722 0.1111 0.064 Uiso 1 1 calc R U . . .
H30B H 0.6706 0.9651 0.0576 0.064 Uiso 1 1 calc R U . . .
H30C H 0.7147 0.9230 0.1162 0.064 Uiso 1 1 calc R U . . .
C31 C 0.4361(2) 0.89193(14) 0.01531(10) 0.0619(7) Uani 1 1 d . . . . .
H31A H 0.3895 0.8504 -0.0005 0.093 Uiso 1 1 calc R U . . .
H31B H 0.4612 0.9199 -0.0161 0.093 Uiso 1 1 calc R U . . .
H31C H 0.3925 0.9243 0.0370 0.093 Uiso 1 1 calc R U . . .
C32 C 0.6450(2) 0.80217(15) 0.01713(10) 0.0607(6) Uani 1 1 d . . . . .
H32A H 0.7099 0.7798 0.0407 0.091 Uiso 1 1 calc R U . . .
H32B H 0.6705 0.8355 -0.0111 0.091 Uiso 1 1 calc R U . . .
H32C H 0.5983 0.7632 -0.0029 0.091 Uiso 1 1 calc R U . . .
C33 C 0.4584(3) 0.66350(16) 0.06278(14) 0.0819(10) Uani 1 1 d . . . . .
H33A H 0.4384 0.6855 0.0247 0.123 Uiso 1 1 calc R U . . .
H33B H 0.4089 0.6216 0.0669 0.123 Uiso 1 1 calc R U . . .
H33C H 0.5361 0.6463 0.0673 0.123 Uiso 1 1 calc R U . . .
C34 C 0.2912(2) 0.75997(17) 0.10850(17) 0.0807(10) Uani 1 1 d . . . . .
H34A H 0.2748 0.7892 0.1413 0.121 Uiso 1 1 calc R U . . .
H34B H 0.2457 0.7149 0.1053 0.121 Uiso 1 1 calc R U . . .
H34C H 0.2736 0.7891 0.0733 0.121 Uiso 1 1 calc R U . . .
C35 C 0.4686(2) 0.68376(15) 0.18921(11) 0.0604(6) Uani 1 1 d . . . . .
H35A H 0.5463 0.6666 0.1961 0.091 Uiso 1 1 calc R U . . .
H35B H 0.4182 0.6412 0.1878 0.091 Uiso 1 1 calc R U . . .
H35C H 0.4549 0.7169 0.2203 0.091 Uiso 1 1 calc R U . . .
N1 N 0.45114(11) 0.96278(8) 0.33471(6) 0.0296(3) Uani 1 1 d . . . . .
N2 N 0.84186(12) 0.86838(9) 0.21531(7) 0.0351(3) Uani 1 1 d . . . . .
N3 N 0.52892(12) 0.80771(9) 0.12120(6) 0.0329(3) Uani 1 1 d . . . . .
Si1 Si 0.89516(4) 0.95140(3) 0.23606(2) 0.03777(11) Uani 1 1 d . . . . .
Si2 Si 0.90634(4) 0.79637(3) 0.18876(3) 0.04219(12) Uani 1 1 d . . . . .
Si3 Si 0.56126(5) 0.85580(3) 0.06437(2) 0.03656(11) Uani 1 1 d . . . . .
Si4 Si 0.44293(4) 0.73450(3) 0.11919(2) 0.03922(11) Uani 1 1 d . . . . .
Ba1 Ba 0.63059(2) 0.84894(2) 0.22120(2) 0.02675(4) Uani 1 1 d . . . . .
O1 O 0.69230(17) 0.75805(9) 0.31295(7) 0.0597(4) Uani 1 1 d D . . . .
C36A C 0.7623(5) 0.7935(3) 0.35360(18) 0.0579(14) Uani 0.510(5) 1 d D . P A 1
H36A H 0.7185 0.8235 0.3775 0.070 Uiso 0.510(5) 1 calc R U P A 1
H36B H 0.8109 0.8272 0.3352 0.070 Uiso 0.510(5) 1 calc R U P A 1
C37A C 0.8357(8) 0.7375(5) 0.3922(3) 0.0534(19) Uani 0.510(5) 1 d D . P A 1
H37A H 0.8924 0.7129 0.3723 0.064 Uiso 0.510(5) 1 calc R U P A 1
H37B H 0.8711 0.7591 0.4290 0.064 Uiso 0.510(5) 1 calc R U P A 1
C38A C 0.7358(5) 0.6878(5) 0.3985(3) 0.099(3) Uani 0.510(5) 1 d D . P A 1
H38A H 0.7509 0.6355 0.3900 0.119 Uiso 0.510(5) 1 calc R U P A 1
H38B H 0.7139 0.6915 0.4373 0.119 Uiso 0.510(5) 1 calc R U P A 1
C39A C 0.6483(4) 0.7217(4) 0.3529(2) 0.0641(17) Uani 0.510(5) 1 d D . P A 1
H39A H 0.5995 0.6820 0.3345 0.077 Uiso 0.510(5) 1 calc R U P A 1
H39B H 0.6011 0.7559 0.3717 0.077 Uiso 0.510(5) 1 calc R U P A 1
C36B C 0.8262(4) 0.7443(4) 0.3291(2) 0.0687(18) Uani 0.490(5) 1 d D . P A 2
H36C H 0.8535 0.7038 0.3066 0.082 Uiso 0.490(5) 1 calc R U P A 2
H36D H 0.8705 0.7897 0.3258 0.082 Uiso 0.490(5) 1 calc R U P A 2
C37B C 0.8218(12) 0.7238(8) 0.3883(5) 0.130(6) Uani 0.490(5) 1 d D . P A 2
H37C H 0.8951 0.7189 0.4130 0.156 Uiso 0.490(5) 1 calc R U P A 2
H37D H 0.7664 0.7508 0.4074 0.156 Uiso 0.490(5) 1 calc R U P A 2
C38B C 0.7845(5) 0.6637(3) 0.3602(2) 0.0527(14) Uani 0.490(5) 1 d D . P A 2
H38C H 0.7814 0.6220 0.3871 0.063 Uiso 0.490(5) 1 calc R U P A 2
H38D H 0.8340 0.6499 0.3319 0.063 Uiso 0.490(5) 1 calc R U P A 2
C39B C 0.6686(4) 0.6824(2) 0.3302(2) 0.0416(10) Uani 0.490(5) 1 d D . P A 2
H39C H 0.6451 0.6499 0.2968 0.050 Uiso 0.490(5) 1 calc R U P A 2
H39D H 0.6120 0.6809 0.3566 0.050 Uiso 0.490(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.311(2) . ?
C1 C2 1.525(2) . ?
C1 Ba1 3.1209(17) . ?
C2 C9 1.542(2) . ?
C2 C5 1.544(2) . ?
C2 C3 1.548(2) . ?
C3 C4 1.528(2) . ?
C4 C10 1.521(2) . ?
C4 C11 1.522(3) . ?
C4 N1 1.536(2) . ?
C5 C6 1.529(3) . ?
C6 C7 1.522(3) . ?
C7 C8 1.522(3) . ?
C8 C9 1.533(3) . ?
C12 C17 1.404(3) . ?
C12 C13 1.405(3) . ?
C12 N1 1.458(2) . ?
C13 C14 1.398(3) . ?
C13 C18 1.520(4) . ?
C14 C15 1.366(4) . ?
C15 C16 1.385(4) . ?
C16 C17 1.393(3) . ?
C17 C21 1.523(3) . ?
C18 C19 1.530(4) . ?
C18 C20 1.544(4) . ?
C21 C23 1.528(3) . ?
C21 C22 1.529(4) . ?
C24 Si1 1.885(2) . ?
C25 Si1 1.883(2) . ?
C26 Si1 1.876(2) . ?
C27 Si2 1.885(2) . ?
C28 Si2 1.892(2) . ?
C29 Si2 1.873(3) . ?
C30 Si3 1.886(2) . ?
C31 Si3 1.882(2) . ?
C32 Si3 1.880(2) . ?
C33 Si4 1.878(3) . ?
C34 Si4 1.872(3) . ?
C35 Si4 1.874(2) . ?
N2 Si1 1.6794(17) . ?
N2 Si2 1.6855(16) . ?
N2 Ba1 2.6021(15) . ?
N3 Si4 1.6808(16) . ?
N3 Si3 1.6898(16) . ?
N3 Ba1 2.6021(15) . ?
Si1 Ba1 3.6697(5) . ?
Si2 Ba1 3.6535(5) . ?
Si3 Ba1 3.6688(5) . ?
Si4 Ba1 3.6904(5) . ?
Ba1 O1 2.7321(15) . ?
O1 C39A 1.323(5) . ?
O1 C36A 1.344(5) . ?
O1 C39B 1.469(4) . ?
O1 C36B 1.627(5) . ?
C36A C37A 1.551(9) . ?
C37A C38A 1.530(13) . ?
C38A C39A 1.522(6) . ?
C36B C37B 1.451(13) . ?
C37B C38B 1.317(15) . ?
C38B C39B 1.513(6) . ?

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
N1 C1 C2 106.97(14) . . ?
N1 C1 Ba1 140.81(12) . . ?
C2 C1 Ba1 112.21(10) . . ?
C1 C2 C9 110.23(14) . . ?
C1 C2 C5 108.04(15) . . ?
C9 C2 C5 108.04(14) . . ?
C1 C2 C3 105.67(13) . . ?
C9 C2 C3 113.24(16) . . ?
C5 C2 C3 111.51(14) . . ?
C4 C3 C2 106.10(14) . . ?
C10 C4 C11 108.30(16) . . ?
C10 C4 C3 113.75(15) . . ?
C11 C4 C3 112.48(17) . . ?
C10 C4 N1 112.83(15) . . ?
C11 C4 N1 109.41(15) . . ?
C3 C4 N1 99.91(13) . . ?
C6 C5 C2 112.20(17) . . ?
C7 C6 C5 111.17(16) . . ?
C6 C7 C8 110.90(17) . . ?
C7 C8 C9 111.17(19) . . ?
C8 C9 C2 112.62(15) . . ?
C17 C12 C13 121.96(18) . . ?
C17 C12 N1 117.21(16) . . ?
C13 C12 N1 120.83(19) . . ?
C14 C13 C12 117.1(2) . . ?
C14 C13 C18 118.4(2) . . ?
C12 C13 C18 124.43(19) . . ?
C15 C14 C13 122.0(2) . . ?
C14 C15 C16 120.0(2) . . ?
C15 C16 C17 121.1(3) . . ?
C16 C17 C12 117.9(2) . . ?
C16 C17 C21 118.6(2) . . ?
C12 C17 C21 123.42(18) . . ?
C13 C18 C19 112.09(19) . . ?
C13 C18 C20 110.2(3) . . ?
C19 C18 C20 109.5(3) . . ?
C17 C21 C23 110.0(2) . . ?
C17 C21 C22 113.1(2) . . ?
C23 C21 C22 110.7(2) . . ?
C1 N1 C12 122.94(15) . . ?
C1 N1 C4 116.97(14) . . ?
C12 N1 C4 120.04(13) . . ?
Si1 N2 Si2 128.43(9) . . ?
Si1 N2 Ba1 116.32(8) . . ?
Si2 N2 Ba1 115.21(8) . . ?
Si4 N3 Si3 126.71(9) . . ?
Si4 N3 Ba1 117.38(7) . . ?
Si3 N3 Ba1 115.85(7) . . ?
N2 Si1 C26 114.99(11) . . ?
N2 Si1 C25 114.13(10) . . ?
C26 Si1 C25 105.37(13) . . ?
N2 Si1 C24 109.08(8) . . ?
C26 Si1 C24 104.70(11) . . ?
C25 Si1 C24 107.95(10) . . ?
N2 Si1 Ba1 39.46(5) . . ?
C26 Si1 Ba1 131.37(9) . . ?
C25 Si1 Ba1 122.53(9) . . ?
C24 Si1 Ba1 70.00(7) . . ?
N2 Si2 C29 115.29(11) . . ?
N2 Si2 C27 113.48(11) . . ?
C29 Si2 C27 104.82(14) . . ?
N2 Si2 C28 108.72(9) . . ?
C29 Si2 C28 106.11(13) . . ?
C27 Si2 C28 107.96(12) . . ?
C29 Si2 Ba1 122.62(9) . . ?
C27 Si2 Ba1 131.77(11) . . ?
C28 Si2 Ba1 68.93(7) . . ?
N3 Si3 C32 114.20(10) . . ?
N3 Si3 C31 114.03(11) . . ?
C32 Si3 C31 105.67(13) . . ?
N3 Si3 C30 109.59(8) . . ?
C32 Si3 C30 106.46(12) . . ?
C31 Si3 C30 106.33(10) . . ?
C32 Si3 Ba1 120.99(9) . . ?
C31 Si3 Ba1 132.45(9) . . ?
C30 Si3 Ba1 70.41(6) . . ?
N3 Si4 C34 113.55(11) . . ?
N3 Si4 C35 109.85(10) . . ?
C34 Si4 C35 105.80(15) . . ?
N3 Si4 C33 115.73(11) . . ?
C34 Si4 C33 105.69(17) . . ?
C35 Si4 C33 105.46(15) . . ?
C34 Si4 Ba1 116.51(11) . . ?
C35 Si4 Ba1 72.24(8) . . ?
C33 Si4 Ba1 136.85(12) . . ?
N3 Ba1 N2 109.15(5) . . ?
N3 Ba1 O1 125.57(5) . . ?
N2 Ba1 O1 88.11(6) . . ?
N3 Ba1 C1 110.54(5) . . ?
N2 Ba1 C1 127.82(5) . . ?
O1 Ba1 C1 95.18(5) . . ?
N3 Ba1 Si2 93.48(3) . . ?
N2 Ba1 Si2 24.67(4) . . ?
O1 Ba1 Si2 81.75(4) . . ?
C1 Ba1 Si2 151.79(3) . . ?
N3 Ba1 Si3 24.49(3) . . ?
N2 Ba1 Si3 91.34(4) . . ?
O1 Ba1 Si3 144.37(4) . . ?
C1 Ba1 Si3 112.78(3) . . ?
Si2 Ba1 Si3 83.072(13) . . ?
N3 Ba1 Si1 121.41(3) . . ?
N2 Ba1 Si1 24.22(4) . . ?
O1 Ba1 Si1 95.48(4) . . ?
C1 Ba1 Si1 104.07(3) . . ?
Si2 Ba1 Si1 48.878(12) . . ?
Si3 Ba1 Si1 98.431(13) . . ?
N3 Ba1 Si4 23.85(3) . . ?
N2 Ba1 Si4 123.79(4) . . ?
O1 Ba1 Si4 104.35(4) . . ?
C1 Ba1 Si4 105.75(3) . . ?
Si2 Ba1 Si4 102.155(13) . . ?
Si3 Ba1 Si4 48.330(12) . . ?
Si1 Ba1 Si4 142.204(13) . . ?
C39A O1 C36A 90.4(4) . . ?
C39B O1 C36B 91.2(3) . . ?
C39A O1 Ba1 140.5(2) . . ?
C36A O1 Ba1 110.3(2) . . ?
C39B O1 Ba1 137.6(2) . . ?
C36B O1 Ba1 115.1(2) . . ?
O1 C36A C37A 110.6(4) . . ?
C38A C37A C36A 92.8(5) . . ?
C39A C38A C37A 99.8(5) . . ?
O1 C39A C38A 113.1(4) . . ?
C37B C36B O1 95.1(7) . . ?
C38B C37B C36B 77.7(8) . . ?
C37B C38B C39B 106.0(7) . . ?
O1 C39B C38B 97.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C9 114.56(16) . . . . ?
Ba1 C1 C2 C9 -64.80(16) . . . . ?
N1 C1 C2 C5 -127.59(15) . . . . ?
Ba1 C1 C2 C5 53.05(14) . . . . ?
N1 C1 C2 C3 -8.13(19) . . . . ?
Ba1 C1 C2 C3 172.51(11) . . . . ?
C1 C2 C3 C4 18.47(19) . . . . ?
C9 C2 C3 C4 -102.28(17) . . . . ?
C5 C2 C3 C4 135.61(16) . . . . ?
C2 C3 C4 C10 -140.57(16) . . . . ?
C2 C3 C4 C11 95.84(18) . . . . ?
C2 C3 C4 N1 -20.09(17) . . . . ?
C1 C2 C5 C6 -175.25(14) . . . . ?
C9 C2 C5 C6 -56.01(19) . . . . ?
C3 C2 C5 C6 69.05(19) . . . . ?
C2 C5 C6 C7 57.5(2) . . . . ?
C5 C6 C7 C8 -55.8(3) . . . . ?
C6 C7 C8 C9 55.0(2) . . . . ?
C7 C8 C9 C2 -56.3(2) . . . . ?
C1 C2 C9 C8 173.37(17) . . . . ?
C5 C2 C9 C8 55.5(2) . . . . ?
C3 C2 C9 C8 -68.5(2) . . . . ?
C17 C12 C13 C14 -1.6(3) . . . . ?
N1 C12 C13 C14 178.37(17) . . . . ?
C17 C12 C13 C18 176.0(2) . . . . ?
N1 C12 C13 C18 -4.0(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C18 C13 C14 C15 -177.4(2) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C12 -0.8(4) . . . . ?
C15 C16 C17 C21 176.0(2) . . . . ?
C13 C12 C17 C16 1.8(3) . . . . ?
N1 C12 C17 C16 -178.18(19) . . . . ?
C13 C12 C17 C21 -174.79(19) . . . . ?
N1 C12 C17 C21 5.3(3) . . . . ?
C14 C13 C18 C19 -59.6(3) . . . . ?
C12 C13 C18 C19 122.8(3) . . . . ?
C14 C13 C18 C20 62.6(3) . . . . ?
C12 C13 C18 C20 -115.0(2) . . . . ?
C16 C17 C21 C23 -76.9(3) . . . . ?
C12 C17 C21 C23 99.7(3) . . . . ?
C16 C17 C21 C22 47.5(3) . . . . ?
C12 C17 C21 C22 -135.9(2) . . . . ?
C2 C1 N1 C12 171.58(15) . . . . ?
Ba1 C1 N1 C12 -9.4(3) . . . . ?
C2 C1 N1 C4 -5.8(2) . . . . ?
Ba1 C1 N1 C4 173.24(13) . . . . ?
C17 C12 N1 C1 -88.1(2) . . . . ?
C13 C12 N1 C1 92.0(2) . . . . ?
C17 C12 N1 C4 89.2(2) . . . . ?
C13 C12 N1 C4 -90.7(2) . . . . ?
C10 C4 N1 C1 138.20(16) . . . . ?
C11 C4 N1 C1 -101.17(18) . . . . ?
C3 C4 N1 C1 17.06(19) . . . . ?
C10 C4 N1 C12 -39.3(2) . . . . ?
C11 C4 N1 C12 81.4(2) . . . . ?
C3 C4 N1 C12 -160.41(15) . . . . ?
Si2 N2 Si1 C26 52.07(17) . . . . ?
Ba1 N2 Si1 C26 -125.52(11) . . . . ?
Si2 N2 Si1 C25 -69.89(16) . . . . ?
Ba1 N2 Si1 C25 112.52(11) . . . . ?
Si2 N2 Si1 C24 169.30(13) . . . . ?
Ba1 N2 Si1 C24 -8.30(12) . . . . ?
Si2 N2 Si1 Ba1 177.60(18) . . . . ?
Si1 N2 Si2 C29 -66.24(17) . . . . ?
Ba1 N2 Si2 C29 111.38(12) . . . . ?
Si1 N2 Si2 C27 54.67(18) . . . . ?
Ba1 N2 Si2 C27 -127.71(13) . . . . ?
Si1 N2 Si2 C28 174.81(13) . . . . ?
Ba1 N2 Si2 C28 -7.57(12) . . . . ?
Si1 N2 Si2 Ba1 -177.62(18) . . . . ?
Si4 N3 Si3 C32 -67.13(16) . . . . ?
Ba1 N3 Si3 C32 110.03(12) . . . . ?
Si4 N3 Si3 C31 54.51(15) . . . . ?
Ba1 N3 Si3 C31 -128.33(10) . . . . ?
Si4 N3 Si3 C30 173.55(11) . . . . ?
Ba1 N3 Si3 C30 -9.29(11) . . . . ?
Si4 N3 Si3 Ba1 -177.17(17) . . . . ?
Si3 N3 Si4 C34 -79.28(18) . . . . ?
Ba1 N3 Si4 C34 103.59(15) . . . . ?
Si3 N3 Si4 C35 162.48(13) . . . . ?
Ba1 N3 Si4 C35 -14.65(13) . . . . ?
Si3 N3 Si4 C33 43.24(19) . . . . ?
Ba1 N3 Si4 C33 -133.89(15) . . . . ?
Si3 N3 Si4 Ba1 177.13(17) . . . . ?
C39A O1 C36A C37A 58.4(6) . . . . ?
C39B O1 C36A C37A 25.0(6) . . . . ?
C36B O1 C36A C37A -49.2(5) . . . . ?
Ba1 O1 C36A C37A -156.0(4) . . . . ?
O1 C36A C37A C38A -45.8(6) . . . . ?
C36A C37A C38A C39A 11.4(6) . . . . ?
C36A O1 C39A C38A -48.2(7) . . . . ?
C39B O1 C39A C38A 77.7(7) . . . . ?
C36B O1 C39A C38A 4.0(8) . . . . ?
Ba1 O1 C39A C38A -171.8(5) . . . . ?
C37A C38A C39A O1 23.0(9) . . . . ?
C39A O1 C36B C37B -19.7(8) . . . . ?
C36A O1 C36B C37B 59.9(7) . . . . ?
C39B O1 C36B C37B -57.0(7) . . . . ?
Ba1 O1 C36B C37B 157.4(6) . . . . ?
O1 C36B C37B C38B 76.4(7) . . . . ?
C36B C37B C38B C39B -72.2(8) . . . . ?
C39A O1 C39B C38B -99.2(5) . . . . ?
C36A O1 C39B C38B -38.4(5) . . . . ?
C36B O1 C39B C38B 12.3(4) . . . . ?
Ba1 O1 C39B C38B 143.0(3) . . . . ?
C37B C38B C39B O1 39.6(8) . . . . ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.045

_shelxl_version_number           2014-3


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_023ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1060200'
_audit_update_record             
;
2015-04-17 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H105 K N3, C18 H54 N3 Si6 Sr'
_chemical_formula_sum            'C87 H159 K N6 Si6 Sr'
_chemical_formula_weight         1584.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   20.6446(6)
_cell_length_b                   20.6446(6)
_cell_length_c                   20.1037(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7420.3(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10764
_cell_measurement_theta_min      3.1740
_cell_measurement_theta_max      30.5236

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.701
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_T_min  0.86995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            28852
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.180
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8920
_reflns_number_gt                7984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_max     0.827
_reflns_Friedel_fraction_full    0.996

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
Sir-92. Altomare, A.; Cascarano, G.; Giacovazzo, C.;
 Guagliardi, A. J. Appl. Cryst. 1994, 27, 435.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+2.9470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0116(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8920
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.89330(13) 0.83659(12) 0.71511(11) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.85285(13) 0.81986(13) 0.64824(12) 0.0255(5) Uani 1 1 d . . . . .
C3 C 0.77740(15) 0.74774(15) 0.65919(13) 0.0355(6) Uani 1 1 d . . . . .
H3A H 0.7368 0.7597 0.6646 0.043 Uiso 1 1 calc R U . . .
H3B H 0.7653 0.7138 0.6206 0.043 Uiso 1 1 calc R U . . .
C4 C 0.78539(13) 0.71073(13) 0.72242(12) 0.0265(5) Uani 1 1 d . . . . .
C5 C 0.90236(17) 0.80968(17) 0.59677(13) 0.0406(7) Uani 1 1 d . . . . .
H5A H 0.9539 0.8528 0.5997 0.049 Uiso 1 1 calc R U . . .
H5B H 0.9044 0.7640 0.6079 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8741(2) 0.80323(19) 0.52533(14) 0.0511(8) Uani 1 1 d . . . . .
H6A H 0.9101 0.8008 0.4944 0.061 Uiso 1 1 calc R U . . .
H6B H 0.8256 0.7563 0.5206 0.061 Uiso 1 1 calc R U . . .
C7 C 0.8645(2) 0.8684(2) 0.50698(16) 0.0635(11) Uani 1 1 d . . . . .
H7A H 0.8435 0.8609 0.4615 0.076 Uiso 1 1 calc R U . . .
H7B H 0.9139 0.9147 0.5070 0.076 Uiso 1 1 calc R U . . .
C8 C 0.8130(2) 0.87701(19) 0.55527(17) 0.0619(11) Uani 1 1 d . . . . .
H8A H 0.7622 0.8326 0.5525 0.074 Uiso 1 1 calc R U . . .
H8B H 0.8095 0.9216 0.5432 0.074 Uiso 1 1 calc R U . . .
C9 C 0.8428(2) 0.88542(17) 0.62685(16) 0.0489(8) Uani 1 1 d . . . . .
H9A H 0.8915 0.9324 0.6302 0.059 Uiso 1 1 calc R U . . .
H9B H 0.8075 0.8893 0.6577 0.059 Uiso 1 1 calc R U . . .
C10 C 0.79395(15) 0.64302(14) 0.70966(15) 0.0358(6) Uani 1 1 d . . . . .
H10A H 0.8054 0.6266 0.7516 0.054 Uiso 1 1 calc R U . . .
H10B H 0.8348 0.6563 0.6780 0.054 Uiso 1 1 calc R U . . .
H10C H 0.7473 0.6025 0.6912 0.054 Uiso 1 1 calc R U . . .
C11 C 0.72018(14) 0.68831(16) 0.76952(14) 0.0369(6) Uani 1 1 d . . . . .
H11A H 0.6744 0.6480 0.7494 0.055 Uiso 1 1 calc R U . . .
H11B H 0.7138 0.7315 0.7780 0.055 Uiso 1 1 calc R U . . .
H11C H 0.7301 0.6708 0.8116 0.055 Uiso 1 1 calc R U . . .
C12 C 0.88248(12) 0.77031(12) 0.81719(11) 0.0218(4) Uani 1 1 d . . . . .
C13 C 0.92952(13) 0.73986(13) 0.82367(12) 0.0260(5) Uani 1 1 d . . . . .
C14 C 0.94881(15) 0.72999(15) 0.88785(14) 0.0345(6) Uani 1 1 d . . . . .
H14 H 0.9794 0.7080 0.8937 0.041 Uiso 1 1 calc R U . . .
C15 C 0.92463(17) 0.75132(17) 0.94274(13) 0.0376(6) Uani 1 1 d . . . . .
H15 H 0.9371 0.7425 0.9860 0.045 Uiso 1 1 calc R U . . .
C16 C 0.88239(15) 0.78544(15) 0.93529(13) 0.0332(6) Uani 1 1 d . . . . .
H16 H 0.8680 0.8021 0.9736 0.040 Uiso 1 1 calc R U . . .
C17 C 0.86039(13) 0.79605(13) 0.87265(11) 0.0249(5) Uani 1 1 d . . . . .
C18 C 0.96694(14) 0.72621(15) 0.76419(13) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.9384 0.7242 0.7233 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9685(2) 0.65303(19) 0.76881(17) 0.0499(8) Uani 1 1 d . . . . .
H19A H 1.0003 0.6558 0.8061 0.075 Uiso 1 1 calc R U . . .
H19B H 0.9885 0.6450 0.7274 0.075 Uiso 1 1 calc R U . . .
H19C H 0.9176 0.6114 0.7759 0.075 Uiso 1 1 calc R U . . .
C20 C 1.04634(16) 0.79290(18) 0.75769(16) 0.0441(7) Uani 1 1 d . . . . .
H20A H 1.0442 0.8391 0.7539 0.066 Uiso 1 1 calc R U . . .
H20B H 1.0701 0.7867 0.7179 0.066 Uiso 1 1 calc R U . . .
H20C H 1.0755 0.7956 0.7971 0.066 Uiso 1 1 calc R U . . .
C21 C 0.82019(13) 0.84070(14) 0.86726(12) 0.0283(5) Uani 1 1 d . . . . .
H21 H 0.8036 0.8383 0.8202 0.034 Uiso 1 1 calc R U . . .
C22 C 0.75146(15) 0.81058(18) 0.91240(15) 0.0410(6) Uani 1 1 d . . . . .
H22A H 0.7173 0.7577 0.9023 0.061 Uiso 1 1 calc R U . . .
H22B H 0.7258 0.8391 0.9048 0.061 Uiso 1 1 calc R U . . .
H22C H 0.7672 0.8157 0.9590 0.061 Uiso 1 1 calc R U . . .
C23 C 0.87518(16) 0.92295(15) 0.88470(14) 0.0366(6) Uani 1 1 d . . . . .
H23A H 0.8884 0.9269 0.9319 0.055 Uiso 1 1 calc R U . . .
H23B H 0.8517 0.9532 0.8757 0.055 Uiso 1 1 calc R U . . .
H23C H 0.9205 0.9412 0.8576 0.055 Uiso 1 1 calc R U . . .
N1 N 0.85723(10) 0.77670(10) 0.75114(9) 0.0208(4) Uani 1 1 d . . . . .
K1 K 1.0000 1.0000 0.73641(5) 0.02655(17) Uani 1 3 d S T P . .
C24 C 0.57436(16) 0.48455(16) 0.45116(13) 0.0351(6) Uani 1 1 d . . . . .
H24A H 0.5410 0.4346 0.4330 0.053 Uiso 1 1 calc R U . . .
H24B H 0.5973 0.5203 0.4146 0.053 Uiso 1 1 calc R U . . .
H24C H 0.5456 0.4998 0.4793 0.053 Uiso 1 1 calc R U . . .
C25 C 0.71359(17) 0.58138(15) 0.52996(15) 0.0388(6) Uani 1 1 d . . . . .
H25A H 0.6865 0.5970 0.5599 0.058 Uiso 1 1 calc R U . . .
H25B H 0.7310 0.6144 0.4911 0.058 Uiso 1 1 calc R U . . .
H25C H 0.7566 0.5843 0.5534 0.058 Uiso 1 1 calc R U . . .
C26 C 0.70673(17) 0.46050(16) 0.44255(14) 0.0367(6) Uani 1 1 d . . . . .
H26A H 0.7461 0.4574 0.4671 0.055 Uiso 1 1 calc R U . . .
H26B H 0.7295 0.5001 0.4090 0.055 Uiso 1 1 calc R U . . .
H26C H 0.6742 0.4126 0.4206 0.055 Uiso 1 1 calc R U . . .
C27 C 0.45376(16) 0.3582(2) 0.58679(16) 0.0437(7) Uani 1 1 d . . . . .
H27A H 0.4499 0.3965 0.5610 0.066 Uiso 1 1 calc R U . . .
H27B H 0.4174 0.3410 0.6233 0.066 Uiso 1 1 calc R U . . .
H27C H 0.4433 0.3159 0.5579 0.066 Uiso 1 1 calc R U . . .
C28 C 0.54851(15) 0.32692(15) 0.68096(13) 0.0332(6) Uani 1 1 d . . . . .
H28A H 0.5370 0.2816 0.6561 0.050 Uiso 1 1 calc R U . . .
H28B H 0.5099 0.3149 0.7148 0.050 Uiso 1 1 calc R U . . .
H28C H 0.5973 0.3467 0.7026 0.050 Uiso 1 1 calc R U . . .
C29 C 0.56684(18) 0.48018(16) 0.67587(14) 0.0387(6) Uani 1 1 d . . . . .
H29A H 0.6130 0.4976 0.7014 0.058 Uiso 1 1 calc R U . . .
H29B H 0.5246 0.4642 0.7065 0.058 Uiso 1 1 calc R U . . .
H29C H 0.5711 0.5210 0.6478 0.058 Uiso 1 1 calc R U . . .
N2 N 0.61689(11) 0.41954(11) 0.56412(10) 0.0260(4) Uani 1 1 d . . . . .
Si1 Si 0.64964(4) 0.48248(4) 0.50214(3) 0.02441(14) Uani 1 1 d . . . . .
Si2 Si 0.55105(4) 0.39933(4) 0.62197(3) 0.02547(14) Uani 1 1 d . . . . .
Sr1 Sr 0.6667 0.3333 0.56662(2) 0.02898(10) Uani 1 3 d S T P . .


_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 N1 1.299(3) . ?
C1 C2 1.528(3) . ?
C1 K1 2.998(2) . ?
C2 C9 1.530(4) . ?
C2 C3 1.540(3) . ?
C2 C5 1.541(4) . ?
C3 C4 1.534(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C10 1.516(4) . ?
C4 C11 1.517(4) . ?
C4 N1 1.539(3) . ?
C5 C6 1.531(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.500(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.515(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.540(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.402(3) . ?
C12 C17 1.406(3) . ?
C12 N1 1.456(3) . ?
C13 C14 1.395(4) . ?
C13 C18 1.524(3) . ?
C14 C15 1.371(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C21 1.522(3) . ?
C18 C19 1.530(4) . ?
C18 C20 1.530(4) . ?
C18 H18 1.0000 . ?
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 C22 1.530(4) . ?
C21 C23 1.539(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
K1 C1 2.997(2) 2_765 ?
K1 C1 2.998(2) 3_675 ?
C24 Si1 1.880(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si1 1.878(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si1 1.888(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si2 1.884(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si2 1.888(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si2 1.877(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N2 Si2 1.675(2) . ?
N2 Si1 1.679(2) . ?
N2 Sr1 2.4607(19) . ?
Sr1 N2 2.4608(19) 2_655 ?
Sr1 N2 2.4608(19) 3_665 ?
Sr1 C28 3.306(3) 2_655 ?
Sr1 C28 3.306(3) 3_665 ?
Sr1 C26 3.410(3) 3_665 ?
Sr1 C26 3.410(3) 2_655 ?
Sr1 Si2 3.4705(7) 3_665 ?
Sr1 Si2 3.4705(7) 2_655 ?
Sr1 Si1 3.5166(6) 3_665 ?
Sr1 Si1 3.5166(7) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 106.67(19) . . ?
N1 C1 K1 137.78(15) . . ?
C2 C1 K1 113.02(14) . . ?
C1 C2 C9 110.35(19) . . ?
C1 C2 C3 105.5(2) . . ?
C9 C2 C3 112.1(2) . . ?
C1 C2 C5 107.3(2) . . ?
C9 C2 C5 109.0(2) . . ?
C3 C2 C5 112.5(2) . . ?
C4 C3 C2 106.93(19) . . ?
C4 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
C10 C4 C11 108.6(2) . . ?
C10 C4 C3 114.2(2) . . ?
C11 C4 C3 111.7(2) . . ?
C10 C4 N1 112.0(2) . . ?
C11 C4 N1 110.58(19) . . ?
C3 C4 N1 99.56(18) . . ?
C6 C5 C2 113.1(3) . . ?
C6 C5 H5A 109.0 . . ?
C2 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C2 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 111.6(3) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 111.3(3) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 110.3(3) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C2 C9 C8 112.7(2) . . ?
C2 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C2 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 121.6(2) . . ?
C13 C12 N1 119.0(2) . . ?
C17 C12 N1 119.4(2) . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 C18 119.4(2) . . ?
C12 C13 C18 122.6(2) . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 117.7(2) . . ?
C16 C17 C21 118.6(2) . . ?
C12 C17 C21 123.4(2) . . ?
C13 C18 C19 113.4(2) . . ?
C13 C18 C20 108.3(2) . . ?
C19 C18 C20 110.6(2) . . ?
C13 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C22 112.8(2) . . ?
C17 C21 C23 109.1(2) . . ?
C22 C21 C23 109.6(2) . . ?
C17 C21 H21 108.4 . . ?
C22 C21 H21 108.4 . . ?
C23 C21 H21 108.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 N1 C12 122.26(18) . . ?
C1 N1 C4 118.26(18) . . ?
C12 N1 C4 119.48(17) . . ?
C1 K1 C1 118.00(2) 2_765 . ?
C1 K1 C1 117.99(2) 2_765 3_675 ?
C1 K1 C1 117.99(2) . 3_675 ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 N2 Si1 132.11(12) . . ?
Si2 N2 Sr1 112.70(10) . . ?
Si1 N2 Sr1 115.00(10) . . ?
N2 Si1 C25 114.36(12) . . ?
N2 Si1 C24 113.86(12) . . ?
C25 Si1 C24 106.10(13) . . ?
N2 Si1 C26 110.07(11) . . ?
C25 Si1 C26 105.44(14) . . ?
C24 Si1 C26 106.38(13) . . ?
N2 Si2 C29 114.88(12) . . ?
N2 Si2 C27 113.64(12) . . ?
C29 Si2 C27 106.80(14) . . ?
N2 Si2 C28 109.34(11) . . ?
C29 Si2 C28 105.38(12) . . ?
C27 Si2 C28 106.14(14) . . ?
N2 Sr1 N2 119.961(4) . 2_655 ?
N2 Sr1 N2 119.960(4) . 3_665 ?
N2 Sr1 N2 119.955(4) 2_655 3_665 ?
N2 Sr1 C28 134.09(7) . 2_655 ?
N2 Sr1 C28 58.43(6) 2_655 2_655 ?
N2 Sr1 C28 82.54(7) 3_665 2_655 ?
N2 Sr1 C28 82.55(7) . 3_665 ?
N2 Sr1 C28 134.09(7) 2_655 3_665 ?
N2 Sr1 C28 58.43(6) 3_665 3_665 ?
C28 Sr1 C28 76.98(7) 2_655 3_665 ?
N2 Sr1 C26 128.47(7) . 3_665 ?
N2 Sr1 C26 82.91(7) 2_655 3_665 ?
N2 Sr1 C26 57.07(6) 3_665 3_665 ?
C28 Sr1 C26 97.44(7) 2_655 3_665 ?
C28 Sr1 C26 115.44(6) 3_665 3_665 ?
N2 Sr1 C26 82.92(7) . 2_655 ?
N2 Sr1 C26 57.07(6) 2_655 2_655 ?
N2 Sr1 C26 128.47(7) 3_665 2_655 ?
C28 Sr1 C26 115.44(6) 2_655 2_655 ?
C28 Sr1 C26 165.24(6) 3_665 2_655 ?
C26 Sr1 C26 72.38(7) 3_665 2_655 ?
N2 Sr1 Si2 101.97(5) . 3_665 ?
N2 Sr1 Si2 135.04(5) 2_655 3_665 ?
N2 Sr1 Si2 26.45(5) 3_665 3_665 ?
C28 Sr1 Si2 81.41(5) 2_655 3_665 ?
C28 Sr1 Si2 32.24(5) 3_665 3_665 ?
C26 Sr1 Si2 83.22(5) 3_665 3_665 ?
C26 Sr1 Si2 151.58(5) 2_655 3_665 ?
N2 Sr1 Si2 135.04(5) . 2_655 ?
N2 Sr1 Si2 26.45(5) 2_655 2_655 ?
N2 Sr1 Si2 101.97(5) 3_665 2_655 ?
C28 Sr1 Si2 32.24(5) 2_655 2_655 ?
C28 Sr1 Si2 109.05(5) 3_665 2_655 ?
C26 Sr1 Si2 86.69(5) 3_665 2_655 ?
C26 Sr1 Si2 83.22(5) 2_655 2_655 ?
Si2 Sr1 Si2 110.229(13) 3_665 2_655 ?
N2 Sr1 Si1 131.26(5) . 3_665 ?
N2 Sr1 Si1 102.67(5) 2_655 3_665 ?
N2 Sr1 Si1 25.64(5) 3_665 3_665 ?
C28 Sr1 Si1 87.06(5) 2_655 3_665 ?
C28 Sr1 Si1 84.06(5) 3_665 3_665 ?
C26 Sr1 Si1 31.59(5) 3_665 3_665 ?
C26 Sr1 Si1 103.80(5) 2_655 3_665 ?
Si2 Sr1 Si1 52.046(15) 3_665 3_665 ?
Si2 Sr1 Si1 93.587(15) 2_655 3_665 ?
N2 Sr1 Si1 102.68(5) . 2_655 ?
N2 Sr1 Si1 25.64(5) 2_655 2_655 ?
N2 Sr1 Si1 131.26(5) 3_665 2_655 ?
C28 Sr1 Si1 84.06(5) 2_655 2_655 ?
C28 Sr1 Si1 157.47(5) 3_665 2_655 ?
C26 Sr1 Si1 78.73(5) 3_665 2_655 ?
C26 Sr1 Si1 31.59(5) 2_655 2_655 ?
Si2 Sr1 Si1 155.097(16) 3_665 2_655 ?
Si2 Sr1 Si1 52.046(15) 2_655 2_655 ?
Si1 Sr1 Si1 107.231(13) 3_665 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C9 134.7(2) . . . . ?
K1 C1 C2 C9 -30.6(3) . . . . ?
N1 C1 C2 C3 13.5(3) . . . . ?
K1 C1 C2 C3 -151.83(16) . . . . ?
N1 C1 C2 C5 -106.7(2) . . . . ?
K1 C1 C2 C5 87.98(19) . . . . ?
C1 C2 C3 C4 -18.0(3) . . . . ?
C9 C2 C3 C4 -138.1(2) . . . . ?
C5 C2 C3 C4 98.7(3) . . . . ?
C2 C3 C4 C10 -104.6(2) . . . . ?
C2 C3 C4 C11 131.7(2) . . . . ?
C2 C3 C4 N1 14.9(3) . . . . ?
C1 C2 C5 C6 -172.1(2) . . . . ?
C9 C2 C5 C6 -52.6(3) . . . . ?
C3 C2 C5 C6 72.4(3) . . . . ?
C2 C5 C6 C7 54.6(4) . . . . ?
C5 C6 C7 C8 -55.9(4) . . . . ?
C6 C7 C8 C9 56.7(4) . . . . ?
C1 C2 C9 C8 171.5(3) . . . . ?
C3 C2 C9 C8 -71.3(4) . . . . ?
C5 C2 C9 C8 54.0(4) . . . . ?
C7 C8 C9 C2 -56.9(4) . . . . ?
C17 C12 C13 C14 5.3(3) . . . . ?
N1 C12 C13 C14 -175.9(2) . . . . ?
C17 C12 C13 C18 -167.3(2) . . . . ?
N1 C12 C13 C18 11.5(3) . . . . ?
C12 C13 C14 C15 -1.9(4) . . . . ?
C18 C13 C14 C15 170.9(3) . . . . ?
C13 C14 C15 C16 -2.1(5) . . . . ?
C14 C15 C16 C17 2.9(4) . . . . ?
C15 C16 C17 C12 0.3(4) . . . . ?
C15 C16 C17 C21 -174.2(3) . . . . ?
C13 C12 C17 C16 -4.5(3) . . . . ?
N1 C12 C17 C16 176.7(2) . . . . ?
C13 C12 C17 C21 169.7(2) . . . . ?
N1 C12 C17 C21 -9.0(3) . . . . ?
C14 C13 C18 C19 47.2(3) . . . . ?
C12 C13 C18 C19 -140.4(2) . . . . ?
C14 C13 C18 C20 -76.0(3) . . . . ?
C12 C13 C18 C20 96.4(3) . . . . ?
C16 C17 C21 C22 -53.9(3) . . . . ?
C12 C17 C21 C22 131.9(2) . . . . ?
C16 C17 C21 C23 68.2(3) . . . . ?
C12 C17 C21 C23 -106.0(3) . . . . ?
C2 C1 N1 C12 176.20(19) . . . . ?
K1 C1 N1 C12 -24.2(3) . . . . ?
C2 C1 N1 C4 -3.9(3) . . . . ?
K1 C1 N1 C4 155.77(17) . . . . ?
C13 C12 N1 C1 -91.8(3) . . . . ?
C17 C12 N1 C1 86.9(3) . . . . ?
C13 C12 N1 C4 88.2(3) . . . . ?
C17 C12 N1 C4 -93.0(2) . . . . ?
C10 C4 N1 C1 113.9(2) . . . . ?
C11 C4 N1 C1 -124.9(2) . . . . ?
C3 C4 N1 C1 -7.3(3) . . . . ?
C10 C4 N1 C12 -66.2(3) . . . . ?
C11 C4 N1 C12 55.1(3) . . . . ?
C3 C4 N1 C12 172.7(2) . . . . ?
Si2 N2 Si1 C25 75.4(2) . . . . ?
Sr1 N2 Si1 C25 -110.20(14) . . . . ?
Si2 N2 Si1 C24 -46.8(2) . . . . ?
Sr1 N2 Si1 C24 127.59(12) . . . . ?
Si2 N2 Si1 C26 -166.18(17) . . . . ?
Sr1 N2 Si1 C26 8.26(15) . . . . ?
Si1 N2 Si2 C29 -57.1(2) . . . . ?
Sr1 N2 Si2 C29 128.37(12) . . . . ?
Si1 N2 Si2 C27 66.3(2) . . . . ?
Sr1 N2 Si2 C27 -108.21(14) . . . . ?
Si1 N2 Si2 C28 -175.30(17) . . . . ?
Sr1 N2 Si2 C28 10.17(15) . . . . ?

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.044

_shelxl_version_number           2014-3


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
