#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:46:39 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704975.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704975
loop_
_publ_author_name
'Chapple, Peter M.'
'Cordier, Marie'
'Dorcet, Vincent'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 A versatile nitrogen ligand for alkaline-earth chemistry.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11878
_journal_page_last               11889
_journal_paper_doi               10.1039/d0dt02236e
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C56 H84 N4 O Si2 Sr'
_chemical_formula_sum            'C56 H84 N4 O Si2 Sr'
_chemical_formula_weight         973.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.267(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0440(9)
_cell_length_b                   22.7363(15)
_cell_length_c                   19.2821(13)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5067
_cell_measurement_theta_min      2.4824
_cell_measurement_wavelength     0.71073
_cell_volume                     5565.9(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    "'SHELXT 2018_2 (Sheldrick, 2018)'"
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0588992
_diffrn_orient_matrix_UB_12      -0.0081289
_diffrn_orient_matrix_UB_13      -0.0239286
_diffrn_orient_matrix_UB_21      0.0284422
_diffrn_orient_matrix_UB_22      -0.0304707
_diffrn_orient_matrix_UB_23      0.0367882
_diffrn_orient_matrix_UB_31      -0.0438856
_diffrn_orient_matrix_UB_32      -0.0306579
_diffrn_orient_matrix_UB_33      -0.0302190
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         2.314
_diffrn_source_current           1.0
_diffrn_source_voltage           55.0
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         12809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+8.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10276
_reflns_number_total             12809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02236e2.cif
_cod_data_source_block           PC063
_cod_depositor_comments
'Adding full bibliography for 7704966--7704975.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704975
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'
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
Sr1 Sr 0.26208(2) 0.46578(2) 0.26428(2) 0.01525(6) Uani 1 1 d . . . . .
Si1 Si 0.19612(5) 0.42896(3) 0.08324(4) 0.02507(14) Uani 1 1 d . . . . .
Si2 Si 0.19138(6) 0.32314(3) 0.17233(4) 0.02689(15) Uani 1 1 d . . . . .
N1 N 0.19850(16) 0.39720(9) 0.16255(10) 0.0246(4) Uani 1 1 d . . . . .
C2 C 0.2048(2) 0.51129(11) 0.09444(15) 0.0323(6) Uani 1 1 d . . . . .
H2A H 0.143047 0.525611 0.110200 0.048 Uiso 1 1 calc R U . . .
H2B H 0.207112 0.529631 0.048826 0.048 Uiso 1 1 calc R U . . .
H2C H 0.268875 0.521426 0.130115 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0728(2) 0.41835(14) 0.01138(14) 0.0381(6) Uani 1 1 d . . . . .
H3A H 0.063755 0.376478 -0.000490 0.057 Uiso 1 1 calc R U . . .
H3B H 0.078567 0.440552 -0.031131 0.057 Uiso 1 1 calc R U . . .
H3C H 0.011933 0.432507 0.028334 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3080(2) 0.40640(13) 0.04275(17) 0.0396(7) Uani 1 1 d . . . . .
H4A H 0.375054 0.415637 0.075845 0.059 Uiso 1 1 calc R U . . .
H4B H 0.303295 0.427760 -0.002015 0.059 Uiso 1 1 calc R U . . .
H4C H 0.304021 0.364010 0.033274 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1106(3) 0.28243(14) 0.09357(16) 0.0512(9) Uani 1 1 d . . . . .
H5A H 0.039927 0.299600 0.080343 0.077 Uiso 1 1 calc R U . . .
H5B H 0.105447 0.240925 0.106025 0.077 Uiso 1 1 calc R U . . .
H5C H 0.144506 0.285566 0.053300 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3247(2) 0.28700(13) 0.19179(19) 0.0450(7) Uani 1 1 d . . . . .
H6A H 0.359948 0.295738 0.153248 0.068 Uiso 1 1 calc R U . . .
H6B H 0.316307 0.244349 0.195370 0.068 Uiso 1 1 calc R U . . .
H6C H 0.367219 0.302081 0.236897 0.068 Uiso 1 1 calc R U . . .
C7 C 0.1269(3) 0.30295(13) 0.24616(16) 0.0417(7) Uani 1 1 d . . . . .
H7A H 0.171208 0.315868 0.291758 0.063 Uiso 1 1 calc R U . . .
H7B H 0.117616 0.260193 0.246922 0.063 Uiso 1 1 calc R U . . .
H7C H 0.057951 0.322191 0.238512 0.063 Uiso 1 1 calc R U . . .
O11 O 0.21777(14) 0.57844(8) 0.25439(10) 0.0297(4) Uani 1 1 d . . . . .
C12 C 0.2839(2) 0.62794(11) 0.24846(15) 0.0317(6) Uani 1 1 d . . . . .
H12A H 0.355980 0.614696 0.247741 0.038 Uiso 1 1 calc R U . . .
H12B H 0.288103 0.655189 0.289060 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2334(2) 0.65736(12) 0.18001(15) 0.0354(6) Uani 1 1 d . . . . .
H13A H 0.256136 0.639109 0.139389 0.042 Uiso 1 1 calc R U . . .
H13B H 0.250432 0.699840 0.181552 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1166(2) 0.64750(12) 0.17450(16) 0.0382(7) Uani 1 1 d . . . . .
H14A H 0.082586 0.684002 0.186036 0.046 Uiso 1 1 calc R U . . .
H14B H 0.080990 0.634694 0.125853 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1114(2) 0.59970(13) 0.22843(18) 0.0412(7) Uani 1 1 d . . . . .
H15A H 0.083627 0.615767 0.268176 0.049 Uiso 1 1 calc R U . . .
H15B H 0.064794 0.567371 0.205723 0.049 Uiso 1 1 calc R U . . .
N21 N 0.47123(14) 0.48330(8) 0.28510(9) 0.0152(3) Uani 1 1 d . . . . .
C22 C 0.51169(16) 0.54117(9) 0.27601(11) 0.0167(4) Uani 1 1 d . . . . .
C23 C 0.53142(18) 0.57832(10) 0.33564(12) 0.0217(5) Uani 1 1 d . . . . .
C24 C 0.5663(2) 0.63498(11) 0.32778(14) 0.0321(6) Uani 1 1 d . . . . .
H24 H 0.581172 0.660577 0.367777 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5798(2) 0.65483(12) 0.26278(16) 0.0393(7) Uani 1 1 d . . . . .
H25 H 0.602712 0.693978 0.258081 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5597(2) 0.61748(12) 0.20441(14) 0.0321(6) Uani 1 1 d . . . . .
H26 H 0.569298 0.631488 0.159916 0.039 Uiso 1 1 calc R U . . .
C27 C 0.52569(17) 0.55972(10) 0.20948(12) 0.0212(4) Uani 1 1 d . . . . .
C28 C 0.51537(19) 0.55741(11) 0.40722(12) 0.0253(5) Uani 1 1 d . . . . .
H28 H 0.464272 0.523962 0.397872 0.030 Uiso 1 1 calc R U . . .
C29 C 0.6185(2) 0.53386(14) 0.45334(15) 0.0423(7) Uani 1 1 d . . . . .
H29A H 0.639853 0.498558 0.431127 0.063 Uiso 1 1 calc R U . . .
H29B H 0.608244 0.523974 0.500766 0.063 Uiso 1 1 calc R U . . .
H29C H 0.673368 0.563947 0.457697 0.063 Uiso 1 1 calc R U . . .
C30 C 0.4686(2) 0.60466(13) 0.44698(15) 0.0390(7) Uani 1 1 d . . . . .
H30A H 0.518307 0.637461 0.458792 0.059 Uiso 1 1 calc R U . . .
H30B H 0.455202 0.587981 0.490923 0.059 Uiso 1 1 calc R U . . .
H30C H 0.402333 0.618875 0.416765 0.059 Uiso 1 1 calc R U . . .
C31 C 0.50499(18) 0.51865(11) 0.14601(12) 0.0224(5) Uani 1 1 d . . . . .
H31 H 0.450899 0.489404 0.152854 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4612(2) 0.55085(13) 0.07531(13) 0.0323(6) Uani 1 1 d . . . . .
H32A H 0.402402 0.576110 0.080197 0.048 Uiso 1 1 calc R U . . .
H32B H 0.436483 0.521966 0.037439 0.048 Uiso 1 1 calc R U . . .
H32C H 0.516852 0.575005 0.063209 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6037(2) 0.48465(14) 0.14061(15) 0.0388(7) Uani 1 1 d . . . . .
H33A H 0.657772 0.512257 0.133064 0.058 Uiso 1 1 calc R U . . .
H33B H 0.586462 0.457165 0.100460 0.058 Uiso 1 1 calc R U . . .
H33C H 0.630150 0.462687 0.184821 0.058 Uiso 1 1 calc R U . . .
C34 C 0.54199(16) 0.44341(9) 0.30400(11) 0.0169(4) Uani 1 1 d . . . . .
H34 H 0.611483 0.453473 0.300896 0.020 Uiso 1 1 calc R U . . .
C35 C 0.52730(16) 0.38481(9) 0.32949(11) 0.0163(4) Uani 1 1 d . . . . .
C36 C 0.61059(17) 0.34489(10) 0.33253(12) 0.0203(4) Uani 1 1 d . . . . .
H36 H 0.668144 0.356929 0.313355 0.024 Uiso 1 1 calc R U . . .
C37 C 0.61380(18) 0.28889(10) 0.36189(12) 0.0201(4) Uani 1 1 d . . . . .
C38 C 0.53310(17) 0.27342(9) 0.39471(11) 0.0176(4) Uani 1 1 d . . . . .
H38 H 0.535300 0.236535 0.418156 0.021 Uiso 1 1 calc R U . . .
C39 C 0.44932(16) 0.31152(9) 0.39345(11) 0.0152(4) Uani 1 1 d . . . . .
C40 C 0.44230(16) 0.36713(9) 0.35872(11) 0.0148(4) Uani 1 1 d . . . . .
C41 C 0.7019(2) 0.24539(11) 0.35684(14) 0.0285(5) Uani 1 1 d . . . . .
C42A C 0.8003(4) 0.2767(2) 0.3394(3) 0.0414(6) Uani 0.568(3) 1 d . . P A 1
H42A H 0.825080 0.307692 0.374537 0.062 Uiso 0.568(3) 1 calc R U P A 1
H42B H 0.856601 0.247860 0.340956 0.062 Uiso 0.568(3) 1 calc R U P A 1
H42C H 0.780568 0.294119 0.291645 0.062 Uiso 0.568(3) 1 calc R U P A 1
C43A C 0.6642(4) 0.1997(2) 0.3058(3) 0.0414(6) Uani 0.568(3) 1 d . . P A 1
H43A H 0.722075 0.172741 0.303799 0.062 Uiso 0.568(3) 1 calc R U P A 1
H43B H 0.607485 0.177982 0.320031 0.062 Uiso 0.568(3) 1 calc R U P A 1
H43C H 0.637389 0.217276 0.258690 0.062 Uiso 0.568(3) 1 calc R U P A 1
C44A C 0.7493(4) 0.2193(2) 0.4329(3) 0.0414(6) Uani 0.568(3) 1 d . . P A 1
H44A H 0.774234 0.251477 0.466388 0.062 Uiso 0.568(3) 1 calc R U P A 1
H44B H 0.694959 0.196920 0.449040 0.062 Uiso 0.568(3) 1 calc R U P A 1
H44C H 0.808428 0.193300 0.430762 0.062 Uiso 0.568(3) 1 calc R U P A 1
C42B C 0.6922(5) 0.2381(3) 0.2719(4) 0.0414(6) Uani 0.432(3) 1 d . . P A 2
H42D H 0.621226 0.224556 0.248988 0.062 Uiso 0.432(3) 1 calc R U P A 2
H42E H 0.705488 0.276149 0.251618 0.062 Uiso 0.432(3) 1 calc R U P A 2
H42F H 0.744126 0.209352 0.263739 0.062 Uiso 0.432(3) 1 calc R U P A 2
C43B C 0.6761(5) 0.1815(3) 0.3769(4) 0.0414(6) Uani 0.432(3) 1 d . . P A 2
H43D H 0.605405 0.170629 0.350009 0.062 Uiso 0.432(3) 1 calc R U P A 2
H43E H 0.727844 0.154205 0.365266 0.062 Uiso 0.432(3) 1 calc R U P A 2
H43F H 0.678799 0.179455 0.428072 0.062 Uiso 0.432(3) 1 calc R U P A 2
C44B C 0.8008(5) 0.2646(3) 0.3925(4) 0.0414(6) Uani 0.432(3) 1 d . . P A 2
H44D H 0.853692 0.235232 0.387530 0.062 Uiso 0.432(3) 1 calc R U P A 2
H44E H 0.816737 0.302024 0.372123 0.062 Uiso 0.432(3) 1 calc R U P A 2
H44F H 0.801946 0.270015 0.443100 0.062 Uiso 0.432(3) 1 calc R U P A 2
N51 N 0.13825(14) 0.46102(8) 0.35730(10) 0.0195(4) Uani 1 1 d . . . . .
C52 C 0.05230(17) 0.50272(10) 0.34851(13) 0.0220(5) Uani 1 1 d . . . . .
C53 C -0.03615(18) 0.49394(11) 0.29251(14) 0.0269(5) Uani 1 1 d . . . . .
C54 C -0.1198(2) 0.53321(13) 0.28580(16) 0.0360(6) Uani 1 1 d . . . . .
H54 H -0.180880 0.527672 0.248611 0.043 Uiso 1 1 calc R U . . .
C55 C -0.1160(2) 0.57998(13) 0.33193(17) 0.0386(7) Uani 1 1 d . . . . .
H55 H -0.174503 0.605803 0.327126 0.046 Uiso 1 1 calc R U . . .
C56 C -0.0268(2) 0.58891(12) 0.38501(16) 0.0348(6) Uani 1 1 d . . . . .
H56 H -0.024101 0.621580 0.416087 0.042 Uiso 1 1 calc R U . . .
C57 C 0.06006(19) 0.55122(11) 0.39442(14) 0.0271(5) Uani 1 1 d . . . . .
C58 C -0.0441(2) 0.44189(13) 0.24211(15) 0.0336(6) Uani 1 1 d . . . . .
H58 H 0.028483 0.425618 0.247101 0.040 Uiso 1 1 calc R U . . .
C59 C -0.1114(3) 0.39399(15) 0.2642(2) 0.0531(9) Uani 1 1 d . . . . .
H59A H -0.078722 0.380807 0.312611 0.080 Uiso 1 1 calc R U . . .
H59B H -0.116991 0.360722 0.231221 0.080 Uiso 1 1 calc R U . . .
H59C H -0.181826 0.409560 0.262986 0.080 Uiso 1 1 calc R U . . .
C60 C -0.0862(2) 0.45819(16) 0.16391(17) 0.0476(8) Uani 1 1 d . . . . .
H60A H -0.159768 0.470744 0.156468 0.071 Uiso 1 1 calc R U . . .
H60B H -0.081771 0.423916 0.133907 0.071 Uiso 1 1 calc R U . . .
H60C H -0.043995 0.490369 0.151161 0.071 Uiso 1 1 calc R U . . .
C61 C 0.1567(2) 0.56371(12) 0.45301(14) 0.0319(6) Uani 1 1 d . . . . .
H61 H 0.214524 0.537145 0.445941 0.038 Uiso 1 1 calc R U . . .
C62 C 0.1372(3) 0.55154(18) 0.52625(17) 0.0526(9) Uani 1 1 d . . . . .
H62A H 0.078349 0.575782 0.533451 0.079 Uiso 1 1 calc R U . . .
H62B H 0.200630 0.561102 0.562743 0.079 Uiso 1 1 calc R U . . .
H62C H 0.119888 0.509872 0.529886 0.079 Uiso 1 1 calc R U . . .
C63 C 0.1938(3) 0.62757(15) 0.4497(2) 0.0554(9) Uani 1 1 d . . . . .
H63A H 0.205708 0.635557 0.402178 0.083 Uiso 1 1 calc R U . . .
H63B H 0.259587 0.633492 0.485535 0.083 Uiso 1 1 calc R U . . .
H63C H 0.139814 0.654403 0.459120 0.083 Uiso 1 1 calc R U . . .
C64 C 0.13587(17) 0.42066(10) 0.40351(12) 0.0213(5) Uani 1 1 d . . . . .
H64 H 0.081010 0.423728 0.428309 0.026 Uiso 1 1 calc R U . . .
C65 C 0.20664(17) 0.37086(10) 0.42262(12) 0.0188(4) Uani 1 1 d . . . . .
C66 C 0.17415(18) 0.32738(10) 0.46453(12) 0.0217(5) Uani 1 1 d . . . . .
H66 H 0.111136 0.334146 0.480098 0.026 Uiso 1 1 calc R U . . .
C67 C 0.22801(18) 0.27489(10) 0.48494(12) 0.0203(4) Uani 1 1 d . . . . .
C68 C 0.32100(17) 0.26579(9) 0.46274(11) 0.0188(4) Uani 1 1 d . . . . .
H68 H 0.359813 0.230495 0.475282 0.023 Uiso 1 1 calc R U . . .
C69 C 0.35732(16) 0.30821(9) 0.42223(11) 0.0157(4) Uani 1 1 d . . . . .
C70 C 0.30193(16) 0.36151(9) 0.40116(10) 0.0145(4) Uani 1 1 d . . . . .
C71A C 0.1839(2) 0.22912(12) 0.52901(17) 0.0393(4) Uani 0.839(3) 1 d . . P B 1
C72A C 0.2486(3) 0.17242(15) 0.5398(2) 0.0393(4) Uani 0.839(3) 1 d . . P B 1
H72A H 0.251539 0.155965 0.493340 0.059 Uiso 0.839(3) 1 calc R U P B 1
H72B H 0.320195 0.181008 0.567029 0.059 Uiso 0.839(3) 1 calc R U P B 1
H72C H 0.215578 0.143932 0.566028 0.059 Uiso 0.839(3) 1 calc R U P B 1
C73A C 0.0723(3) 0.21196(15) 0.4874(2) 0.0393(4) Uani 0.839(3) 1 d . . P B 1
H73A H 0.075870 0.195527 0.441068 0.059 Uiso 0.839(3) 1 calc R U P B 1
H73B H 0.042897 0.182527 0.514574 0.059 Uiso 0.839(3) 1 calc R U P B 1
H73C H 0.027109 0.246916 0.480251 0.059 Uiso 0.839(3) 1 calc R U P B 1
C74A C 0.1794(3) 0.25443(15) 0.6004(2) 0.0393(4) Uani 0.839(3) 1 d . . P B 1
H74A H 0.137864 0.290776 0.593390 0.059 Uiso 0.839(3) 1 calc R U P B 1
H74B H 0.146307 0.225960 0.626580 0.059 Uiso 0.839(3) 1 calc R U P B 1
H74C H 0.250923 0.263036 0.627581 0.059 Uiso 0.839(3) 1 calc R U P B 1
C71B C 0.1839(2) 0.22912(12) 0.52901(17) 0.0393(4) Uani 0.161(3) 1 d . . P B 2
C72B C 0.1634(15) 0.1761(8) 0.4958(10) 0.0393(4) Uani 0.161(3) 1 d . . P B 2
H72D H 0.135564 0.148966 0.526442 0.059 Uiso 0.161(3) 1 calc R U P B 2
H72E H 0.111289 0.181243 0.450671 0.059 Uiso 0.161(3) 1 calc R U P B 2
H72F H 0.228491 0.159979 0.486317 0.059 Uiso 0.161(3) 1 calc R U P B 2
C73B C 0.0938(15) 0.2531(8) 0.5638(11) 0.0393(4) Uani 0.161(3) 1 d . . P B 2
H73D H 0.114868 0.291183 0.586394 0.059 Uiso 0.161(3) 1 calc R U P B 2
H73E H 0.028797 0.257880 0.526830 0.059 Uiso 0.161(3) 1 calc R U P B 2
H73F H 0.081620 0.225128 0.599739 0.059 Uiso 0.161(3) 1 calc R U P B 2
C74B C 0.2749(15) 0.2189(8) 0.6024(10) 0.0393(4) Uani 0.161(3) 1 d . . P B 2
H74D H 0.291149 0.256501 0.627379 0.059 Uiso 0.161(3) 1 calc R U P B 2
H74E H 0.249136 0.190962 0.633141 0.059 Uiso 0.161(3) 1 calc R U P B 2
H74F H 0.338624 0.203237 0.590403 0.059 Uiso 0.161(3) 1 calc R U P B 2
N81 N 0.35184(13) 0.39742(8) 0.36173(9) 0.0154(3) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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'
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 Sr1 N81 102.43(6) . . ?
N1 Sr1 O11 121.70(6) . . ?
N81 Sr1 O11 135.71(6) . . ?
N1 Sr1 N51 111.03(6) . . ?
N81 Sr1 N51 73.92(6) . . ?
O11 Sr1 N51 86.06(6) . . ?
N1 Sr1 N21 110.62(6) . . ?
N81 Sr1 N21 72.41(5) . . ?
O11 Sr1 N21 93.74(6) . . ?
N51 Sr1 N21 130.70(5) . . ?
N1 Sr1 Si1 26.45(5) . . ?
N81 Sr1 Si1 124.33(4) . . ?
O11 Sr1 Si1 99.29(4) . . ?
N51 Sr1 Si1 127.63(4) . . ?
N21 Sr1 Si1 101.12(4) . . ?
N1 Sr1 Si2 22.51(5) . . ?
N81 Sr1 Si2 80.71(4) . . ?
O11 Sr1 Si2 142.42(4) . . ?
N51 Sr1 Si2 99.37(4) . . ?
N21 Sr1 Si2 109.43(4) . . ?
Si1 Sr1 Si2 48.465(16) . . ?
N1 Si1 C4 113.96(13) . . ?
N1 Si1 C3 116.61(12) . . ?
C4 Si1 C3 105.85(14) . . ?
N1 Si1 C2 109.49(11) . . ?
C4 Si1 C2 106.67(13) . . ?
C3 Si1 C2 103.33(13) . . ?
N1 Si1 Sr1 41.26(7) . . ?
C4 Si1 Sr1 116.33(10) . . ?
C3 Si1 Sr1 137.56(10) . . ?
C2 Si1 Sr1 69.73(9) . . ?
N1 Si2 C7 111.93(12) . . ?
N1 Si2 C5 115.64(12) . . ?
C7 Si2 C5 103.15(15) . . ?
N1 Si2 C6 112.54(12) . . ?
C7 Si2 C6 107.32(15) . . ?
C5 Si2 C6 105.47(16) . . ?
N1 Si2 Sr1 34.19(7) . . ?
C7 Si2 Sr1 87.52(9) . . ?
C5 Si2 Sr1 147.97(11) . . ?
C6 Si2 Sr1 99.76(10) . . ?
Si1 N1 Si2 122.37(12) . . ?
Si1 N1 Sr1 112.29(10) . . ?
Si2 N1 Sr1 123.30(10) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 O11 C15 104.84(19) . . ?
C12 O11 Sr1 130.05(15) . . ?
C15 O11 Sr1 121.99(16) . . ?
O11 C12 C13 105.7(2) . . ?
O11 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
O11 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C14 103.2(2) . . ?
C12 C13 H13A 111.1 . . ?
C14 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
C14 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
C15 C14 C13 105.0(2) . . ?
C15 C14 H14A 110.7 . . ?
C13 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
O11 C15 C14 106.7(2) . . ?
O11 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
O11 C15 H15B 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C34 N21 C22 114.76(18) . . ?
C34 N21 Sr1 125.06(14) . . ?
C22 N21 Sr1 120.18(12) . . ?
C27 C22 C23 122.1(2) . . ?
C27 C22 N21 120.91(19) . . ?
C23 C22 N21 116.94(19) . . ?
C24 C23 C22 118.2(2) . . ?
C24 C23 C28 120.5(2) . . ?
C22 C23 C28 121.3(2) . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 117.2(2) . . ?
C26 C27 C31 121.6(2) . . ?
C22 C27 C31 121.2(2) . . ?
C23 C28 C30 113.0(2) . . ?
C23 C28 C29 110.6(2) . . ?
C30 C28 C29 110.7(2) . . ?
C23 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 111.8(2) . . ?
C27 C31 C32 112.6(2) . . ?
C33 C31 C32 109.2(2) . . ?
C27 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N21 C34 C35 127.1(2) . . ?
N21 C34 H34 116.5 . . ?
C35 C34 H34 116.5 . . ?
C36 C35 C40 117.99(19) . . ?
C36 C35 C34 116.53(19) . . ?
C40 C35 C34 125.06(19) . . ?
C37 C36 C35 124.0(2) . . ?
C37 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C36 C37 C38 117.5(2) . . ?
C36 C37 C41 121.1(2) . . ?
C38 C37 C41 121.4(2) . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 121.8(2) . . ?
C38 C39 C69 133.2(2) . . ?
C40 C39 C69 105.02(18) . . ?
N81 C40 C35 129.22(19) . . ?
N81 C40 C39 112.77(18) . . ?
C35 C40 C39 117.95(18) . . ?
C44B C41 C37 113.0(3) . . ?
C43A C41 C37 111.4(3) . . ?
C44B C41 C43B 113.5(4) . . ?
C37 C41 C43B 112.2(3) . . ?
C43A C41 C44A 111.5(3) . . ?
C37 C41 C44A 108.9(2) . . ?
C43A C41 C42A 110.4(3) . . ?
C37 C41 C42A 112.4(3) . . ?
C44A C41 C42A 101.8(3) . . ?
C44B C41 C42B 112.4(4) . . ?
C37 C41 C42B 104.1(3) . . ?
C43B C41 C42B 100.6(4) . . ?
C41 C42A H42A 109.5 . . ?
C41 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41 C43A H43A 109.5 . . ?
C41 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41 C44A H44A 109.5 . . ?
C41 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41 C42B H42D 109.5 . . ?
C41 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41 C43B H43D 109.5 . . ?
C41 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41 C44B H44D 109.5 . . ?
C41 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C64 N51 C52 114.05(19) . . ?
C64 N51 Sr1 127.44(15) . . ?
C52 N51 Sr1 117.71(14) . . ?
C53 C52 C57 121.7(2) . . ?
C53 C52 N51 118.4(2) . . ?
C57 C52 N51 119.9(2) . . ?
C54 C53 C52 118.0(2) . . ?
C54 C53 C58 120.2(2) . . ?
C52 C53 C58 121.8(2) . . ?
C55 C54 C53 121.5(2) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C56 C55 C54 119.4(2) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 121.8(3) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C52 117.4(2) . . ?
C56 C57 C61 119.5(2) . . ?
C52 C57 C61 123.1(2) . . ?
C53 C58 C59 109.7(2) . . ?
C53 C58 C60 113.5(2) . . ?
C59 C58 C60 110.5(3) . . ?
C53 C58 H58 107.6 . . ?
C59 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C62 111.8(2) . . ?
C57 C61 C63 111.2(2) . . ?
C62 C61 C63 109.5(3) . . ?
C57 C61 H61 108.1 . . ?
C62 C61 H61 108.1 . . ?
C63 C61 H61 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N51 C64 C65 128.1(2) . . ?
N51 C64 H64 115.9 . . ?
C65 C64 H64 115.9 . . ?
C66 C65 C70 117.7(2) . . ?
C66 C65 C64 115.9(2) . . ?
C70 C65 C64 126.4(2) . . ?
C67 C66 C65 124.5(2) . . ?
C67 C66 H66 117.8 . . ?
C65 C66 H66 117.8 . . ?
C68 C67 C66 117.3(2) . . ?
C68 C67 C71B 122.2(2) . . ?
C66 C67 C71B 120.5(2) . . ?
C68 C67 C71A 122.2(2) . . ?
C66 C67 C71A 120.5(2) . . ?
C69 C68 C67 120.2(2) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 122.4(2) . . ?
C68 C69 C39 132.6(2) . . ?
C70 C69 C39 105.07(18) . . ?
N81 C70 C65 129.17(19) . . ?
N81 C70 C69 112.93(18) . . ?
C65 C70 C69 117.91(19) . . ?
C74A C71A C72A 109.5(3) . . ?
C74A C71A C67 110.2(2) . . ?
C72A C71A C67 112.4(2) . . ?
C74A C71A C73A 110.0(3) . . ?
C72A C71A C73A 106.5(3) . . ?
C67 C71A C73A 108.2(2) . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71A C73A H73A 109.5 . . ?
C71A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C71A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C71A C74A H74A 109.5 . . ?
C71A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C71A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C72B C71B C67 113.4(8) . . ?
C72B C71B C73B 114.8(11) . . ?
C67 C71B C73B 114.3(6) . . ?
C72B C71B C74B 107.8(11) . . ?
C67 C71B C74B 106.5(6) . . ?
C73B C71B C74B 98.3(10) . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71B C73B H73D 109.5 . . ?
C71B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C71B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71B C74B H74D 109.5 . . ?
C71B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C71B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C70 N81 C40 104.16(17) . . ?
C70 N81 Sr1 125.58(13) . . ?
C40 N81 Sr1 122.29(13) . . ?
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
Sr1 N1 2.4941(19) . ?
Sr1 N81 2.5115(17) . ?
Sr1 O11 2.6231(17) . ?
Sr1 N51 2.6773(19) . ?
Sr1 N21 2.6943(18) . ?
Sr1 Si1 3.4997(7) . ?
Sr1 Si2 3.7097(7) . ?
Si1 N1 1.685(2) . ?
Si1 C4 1.878(3) . ?
Si1 C3 1.882(3) . ?
Si1 C2 1.885(3) . ?
Si2 N1 1.699(2) . ?
Si2 C7 1.870(3) . ?
Si2 C5 1.881(3) . ?
Si2 C6 1.881(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O11 C12 1.439(3) . ?
O11 C15 1.445(3) . ?
C12 C13 1.492(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N21 C34 1.286(3) . ?
N21 C22 1.443(3) . ?
C22 C27 1.402(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.386(3) . ?
C23 C28 1.519(3) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(3) . ?
C26 H26 0.9500 . ?
C27 C31 1.514(3) . ?
C28 C30 1.526(4) . ?
C28 C29 1.529(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.525(3) . ?
C31 C32 1.537(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.448(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(3) . ?
C35 C40 1.413(3) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C41 1.536(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.424(3) . ?
C39 C69 1.435(3) . ?
C40 N81 1.379(3) . ?
C41 C44B 1.386(8) . ?
C41 C43A 1.438(6) . ?
C41 C43B 1.560(7) . ?
C41 C44A 1.571(6) . ?
C41 C42A 1.571(6) . ?
C41 C42B 1.622(8) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
N51 C64 1.285(3) . ?
N51 C52 1.448(3) . ?
C52 C53 1.402(3) . ?
C52 C57 1.403(3) . ?
C53 C54 1.393(3) . ?
C53 C58 1.520(4) . ?
C54 C55 1.380(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.398(3) . ?
C56 H56 0.9500 . ?
C57 C61 1.514(4) . ?
C58 C59 1.520(4) . ?
C58 C60 1.527(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.517(4) . ?
C61 C63 1.537(4) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.454(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.403(3) . ?
C65 C70 1.413(3) . ?
C66 C67 1.395(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(3) . ?
C67 C71B 1.536(3) . ?
C67 C71A 1.536(3) . ?
C68 C69 1.391(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.422(3) . ?
C70 N81 1.377(3) . ?
C71A C74A 1.505(5) . ?
C71A C72A 1.529(4) . ?
C71A C73A 1.543(5) . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C71B C72B 1.363(18) . ?
C71B C73B 1.579(19) . ?
C71B C74B 1.64(2) . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
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
C4 Si1 N1 Si2 -60.97(18) . . . . ?
C3 Si1 N1 Si2 62.88(19) . . . . ?
C2 Si1 N1 Si2 179.67(14) . . . . ?
Sr1 Si1 N1 Si2 -164.2(2) . . . . ?
C4 Si1 N1 Sr1 103.26(13) . . . . ?
C3 Si1 N1 Sr1 -132.89(13) . . . . ?
C2 Si1 N1 Sr1 -16.09(14) . . . . ?
C7 Si2 N1 Si1 -150.01(15) . . . . ?
C5 Si2 N1 Si1 -32.3(2) . . . . ?
C6 Si2 N1 Si1 89.02(18) . . . . ?
Sr1 Si2 N1 Si1 162.5(2) . . . . ?
C7 Si2 N1 Sr1 47.50(17) . . . . ?
C5 Si2 N1 Sr1 165.23(16) . . . . ?
C6 Si2 N1 Sr1 -73.47(17) . . . . ?
C15 O11 C12 C13 -39.4(3) . . . . ?
Sr1 O11 C12 C13 120.5(2) . . . . ?
O11 C12 C13 C14 33.5(3) . . . . ?
C12 C13 C14 C15 -15.2(3) . . . . ?
C12 O11 C15 C14 28.9(3) . . . . ?
Sr1 O11 C15 C14 -132.97(19) . . . . ?
C13 C14 C15 O11 -7.8(3) . . . . ?
C34 N21 C22 C27 91.5(2) . . . . ?
Sr1 N21 C22 C27 -89.2(2) . . . . ?
C34 N21 C22 C23 -91.3(2) . . . . ?
Sr1 N21 C22 C23 88.0(2) . . . . ?
C27 C22 C23 C24 -0.3(3) . . . . ?
N21 C22 C23 C24 -177.4(2) . . . . ?
C27 C22 C23 C28 179.8(2) . . . . ?
N21 C22 C23 C28 2.6(3) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C28 C23 C24 C25 -179.1(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C25 C26 C27 C31 -179.3(3) . . . . ?
C23 C22 C27 C26 -0.5(3) . . . . ?
N21 C22 C27 C26 176.6(2) . . . . ?
C23 C22 C27 C31 179.4(2) . . . . ?
N21 C22 C27 C31 -3.6(3) . . . . ?
C24 C23 C28 C30 38.8(3) . . . . ?
C22 C23 C28 C30 -141.3(2) . . . . ?
C24 C23 C28 C29 -86.0(3) . . . . ?
C22 C23 C28 C29 93.9(3) . . . . ?
C26 C27 C31 C33 89.3(3) . . . . ?
C22 C27 C31 C33 -90.5(3) . . . . ?
C26 C27 C31 C32 -34.0(3) . . . . ?
C22 C27 C31 C32 146.2(2) . . . . ?
C22 N21 C34 C35 167.8(2) . . . . ?
Sr1 N21 C34 C35 -11.4(3) . . . . ?
N21 C34 C35 C36 166.9(2) . . . . ?
N21 C34 C35 C40 -20.7(3) . . . . ?
C40 C35 C36 C37 0.7(3) . . . . ?
C34 C35 C36 C37 173.6(2) . . . . ?
C35 C36 C37 C38 -4.8(3) . . . . ?
C35 C36 C37 C41 173.9(2) . . . . ?
C36 C37 C38 C39 4.3(3) . . . . ?
C41 C37 C38 C39 -174.5(2) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C37 C38 C39 C69 -179.4(2) . . . . ?
C36 C35 C40 N81 -179.2(2) . . . . ?
C34 C35 C40 N81 8.5(3) . . . . ?
C36 C35 C40 C39 3.9(3) . . . . ?
C34 C35 C40 C39 -168.39(19) . . . . ?
C38 C39 C40 N81 178.17(18) . . . . ?
C69 C39 C40 N81 -2.0(2) . . . . ?
C38 C39 C40 C35 -4.5(3) . . . . ?
C69 C39 C40 C35 175.32(18) . . . . ?
C36 C37 C41 C44B 63.6(5) . . . . ?
C38 C37 C41 C44B -117.7(4) . . . . ?
C36 C37 C41 C43A -106.0(3) . . . . ?
C38 C37 C41 C43A 72.7(4) . . . . ?
C36 C37 C41 C43B -166.6(4) . . . . ?
C38 C37 C41 C43B 12.2(4) . . . . ?
C36 C37 C41 C44A 130.6(3) . . . . ?
C38 C37 C41 C44A -50.7(4) . . . . ?
C36 C37 C41 C42A 18.5(4) . . . . ?
C38 C37 C41 C42A -162.8(3) . . . . ?
C36 C37 C41 C42B -58.6(4) . . . . ?
C38 C37 C41 C42B 120.1(3) . . . . ?
C64 N51 C52 C53 -96.6(3) . . . . ?
Sr1 N51 C52 C53 74.0(2) . . . . ?
C64 N51 C52 C57 84.9(3) . . . . ?
Sr1 N51 C52 C57 -104.5(2) . . . . ?
C57 C52 C53 C54 -3.5(4) . . . . ?
N51 C52 C53 C54 178.0(2) . . . . ?
C57 C52 C53 C58 179.2(2) . . . . ?
N51 C52 C53 C58 0.7(4) . . . . ?
C52 C53 C54 C55 0.9(4) . . . . ?
C58 C53 C54 C55 178.3(3) . . . . ?
C53 C54 C55 C56 1.4(5) . . . . ?
C54 C55 C56 C57 -1.1(5) . . . . ?
C55 C56 C57 C52 -1.4(4) . . . . ?
C55 C56 C57 C61 179.1(3) . . . . ?
C53 C52 C57 C56 3.8(4) . . . . ?
N51 C52 C57 C56 -177.8(2) . . . . ?
C53 C52 C57 C61 -176.8(2) . . . . ?
N51 C52 C57 C61 1.6(4) . . . . ?
C54 C53 C58 C59 -77.6(3) . . . . ?
C52 C53 C58 C59 99.7(3) . . . . ?
C54 C53 C58 C60 46.6(4) . . . . ?
C52 C53 C58 C60 -136.1(3) . . . . ?
C56 C57 C61 C62 71.6(3) . . . . ?
C52 C57 C61 C62 -107.8(3) . . . . ?
C56 C57 C61 C63 -51.1(3) . . . . ?
C52 C57 C61 C63 129.4(3) . . . . ?
C52 N51 C64 C65 176.8(2) . . . . ?
Sr1 N51 C64 C65 7.3(3) . . . . ?
N51 C64 C65 C66 -168.0(2) . . . . ?
N51 C64 C65 C70 9.8(4) . . . . ?
C70 C65 C66 C67 -1.7(3) . . . . ?
C64 C65 C66 C67 176.2(2) . . . . ?
C65 C66 C67 C68 0.9(3) . . . . ?
C65 C66 C67 C71B -178.0(2) . . . . ?
C65 C66 C67 C71A -178.0(2) . . . . ?
C66 C67 C68 C69 0.4(3) . . . . ?
C71B C67 C68 C69 179.3(2) . . . . ?
C71A C67 C68 C69 179.3(2) . . . . ?
C67 C68 C69 C70 -0.8(3) . . . . ?
C67 C68 C69 C39 178.7(2) . . . . ?
C38 C39 C69 C68 1.4(4) . . . . ?
C40 C39 C69 C68 -178.4(2) . . . . ?
C38 C39 C69 C70 -179.1(2) . . . . ?
C40 C39 C69 C70 1.1(2) . . . . ?
C66 C65 C70 N81 -178.4(2) . . . . ?
C64 C65 C70 N81 3.8(4) . . . . ?
C66 C65 C70 C69 1.3(3) . . . . ?
C64 C65 C70 C69 -176.5(2) . . . . ?
C68 C69 C70 N81 179.67(19) . . . . ?
C39 C69 C70 N81 0.1(2) . . . . ?
C68 C69 C70 C65 -0.1(3) . . . . ?
C39 C69 C70 C65 -179.66(18) . . . . ?
C68 C67 C71A C74A 118.1(3) . . . . ?
C66 C67 C71A C74A -63.0(3) . . . . ?
C68 C67 C71A C72A -4.3(4) . . . . ?
C66 C67 C71A C72A 174.5(3) . . . . ?
C68 C67 C71A C73A -121.6(3) . . . . ?
C66 C67 C71A C73A 57.2(3) . . . . ?
C68 C67 C71B C72B -59.3(10) . . . . ?
C66 C67 C71B C72B 119.6(9) . . . . ?
C68 C67 C71B C73B 166.5(8) . . . . ?
C66 C67 C71B C73B -14.6(9) . . . . ?
C68 C67 C71B C74B 59.1(8) . . . . ?
C66 C67 C71B C74B -122.0(7) . . . . ?
C65 C70 N81 C40 178.4(2) . . . . ?
C69 C70 N81 C40 -1.3(2) . . . . ?
C65 C70 N81 Sr1 -32.5(3) . . . . ?
C69 C70 N81 Sr1 147.79(14) . . . . ?
C35 C40 N81 C70 -174.9(2) . . . . ?
C39 C40 N81 C70 2.1(2) . . . . ?
C35 C40 N81 Sr1 34.7(3) . . . . ?
C39 C40 N81 Sr1 -148.31(14) . . . . ?
