#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305868.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_4305868
loop_
_publ_author_name
'Anthony G. M. Barrett'
'Mark R. Crimmin'
'Michael S. Hill'
'Peter B. Hitchcock'
'Gabriele Kociok-Köhn'
'Panayiotis A. Procopiou'
_publ_contact_author_address
;
Department of Chemistry
University of Bath
Bath, BA2 7AY
United Kingdom
;
_publ_contact_author_email       m.s.hill@bath.ac.uk
_publ_contact_author_fax         '44 1225 82 6231'
_publ_contact_author_name        'Michael S. Hill'
_publ_contact_author_phone       '44 1225 38 3394'
_publ_section_title
;
Triazenide Complexes of the Heavier Alkaline Earths: Synthesis,
Characterization, And Suitability for Hydroamination Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7366
_journal_page_last               7376
_journal_paper_doi               10.1021/ic800789x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C56 H84 N6 O2 Sr'
_chemical_formula_weight         960.91
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0490(2)
_cell_length_b                   24.8820(4)
_cell_length_c                   36.7390(6)
_cell_measurement_reflns_used    28219
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     11014.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;

 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 

 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 

 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 

 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.

;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;

 'WinGX publication routines, Farrugia, 

 L. J., J. Appl. Crystallogr., 1999, 32, 837-838

;
_computing_structure_refinement
;

 SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). 

 Sheldrick, G.M., Institüt für Anorganische Chemie der Universität, 

 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998 

;
_computing_structure_solution
; 

 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 

 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 

 (1999) J. Appl. Cryst. 32, 115-119

;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '199 1.9 degree images with ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            39917
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         5.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+12.2987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4775
_reflns_number_total             6196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800789x-file001_6.cif
_cod_data_source_block           h07msh3
_cod_database_code               4305868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/4, y+1/4, -z+1/4'
'x, -y, -z'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'x+1/4, y+3/4, -z+3/4'
'x, -y+1/2, -z+1/2'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'x+3/4, y+1/4, -z+3/4'
'x+1/2, -y, -z+1/2'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'x+3/4, y+3/4, -z+1/4'
'x+1/2, -y+1/2, -z'
'x+3/4, -y+3/4, z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr Sr 0.08101(4) 0.2500 0.2500 0.05600(12) Uani 1 2 d S . .
N1 N -0.0595(2) 0.18437(12) 0.22012(7) 0.0498(7) Uani 1 1 d . A .
N2 N -0.0111(2) 0.17653(10) 0.18871(7) 0.0559(6) Uani 1 1 d . A .
N3 N 0.0810(2) 0.20355(9) 0.18648(6) 0.0546(5) Uani 1 1 d . A .
C1 C -0.1628(3) 0.15596(12) 0.22349(7) 0.0547(6) Uani 1 1 d . . .
C2 C -0.1665(3) 0.11284(14) 0.24792(7) 0.0637(8) Uani 1 1 d . B .
C3 C -0.0642(3) 0.09505(15) 0.26822(10) 0.0743(10) Uani 1 1 d . . .
H3 H -0.0015 0.1165 0.2579 0.089 Uiso 1 1 calc R B .
C4 C -0.0341(8) 0.0380(3) 0.2626(3) 0.209(5) Uani 1 1 d . B .
H4A H -0.0317 0.0302 0.2365 0.314 Uiso 1 1 calc R . .
H4B H -0.0896 0.0150 0.2743 0.314 Uiso 1 1 calc R . .
H4C H 0.0389 0.0311 0.2734 0.314 Uiso 1 1 calc R . .
C5 C -0.0706(8) 0.1098(6) 0.30690(17) 0.244(7) Uani 1 1 d . B .
H5A H -0.0899 0.1479 0.3091 0.366 Uiso 1 1 calc R . .
H5B H 0.0014 0.1033 0.3185 0.366 Uiso 1 1 calc R . .
H5C H -0.1276 0.0880 0.3189 0.366 Uiso 1 1 calc R . .
C6 C -0.2690(4) 0.08712(19) 0.25358(11) 0.0885(12) Uani 1 1 d . . .
H6 H -0.2728 0.0576 0.2699 0.106 Uiso 1 1 calc R B .
C7 C -0.3627(4) 0.1034(2) 0.23622(15) 0.0989(14) Uani 1 1 d . B .
H7 H -0.4312 0.0857 0.2406 0.119 Uiso 1 1 calc R . .
C8 C -0.3575(3) 0.1459(2) 0.21211(13) 0.0909(13) Uani 1 1 d . . .
H8 H -0.4230 0.1568 0.1998 0.109 Uiso 1 1 calc R B .
C9 C -0.2584(4) 0.17329(18) 0.20540(11) 0.0681(10) Uani 1 1 d . B .
C10 C -0.2568(4) 0.2212(2) 0.17928(12) 0.0875(12) Uani 1 1 d . . .
H10 H -0.1813 0.2233 0.1680 0.105 Uiso 1 1 calc R B .
C11 C -0.2778(8) 0.2720(2) 0.19852(17) 0.158(3) Uani 1 1 d . B .
H11A H -0.2226 0.2767 0.2178 0.238 Uiso 1 1 calc R . .
H11B H -0.3523 0.2712 0.2092 0.238 Uiso 1 1 calc R . .
H11C H -0.2727 0.3020 0.1813 0.238 Uiso 1 1 calc R . .
C12 C -0.3416(9) 0.2179(3) 0.14893(19) 0.191(4) Uani 1 1 d . B .
H12A H -0.3308 0.1845 0.1353 0.286 Uiso 1 1 calc R . .
H12B H -0.3323 0.2487 0.1326 0.286 Uiso 1 1 calc R . .
H12C H -0.4164 0.2185 0.1593 0.286 Uiso 1 1 calc R . .
C13 C 0.1574(12) 0.1913(6) 0.1579(4) 0.051(3) Uani 0.50 1 d P A 1
C14 C 0.2364(8) 0.1477(4) 0.1604(3) 0.048(2) Uani 0.50 1 d P A 1
C15 C 0.2313(9) 0.1111(5) 0.1926(3) 0.062(3) Uani 0.50 1 d PD A 1
H15 H 0.1805 0.1271 0.2112 0.075 Uiso 0.50 1 calc PR A 1
C16 C 0.1879(15) 0.0566(6) 0.1821(5) 0.133(7) Uani 0.50 1 d PD A 1
H16A H 0.1851 0.0335 0.2036 0.199 Uiso 0.50 1 calc PR A 1
H16B H 0.2371 0.0405 0.1638 0.199 Uiso 0.50 1 calc PR A 1
H16C H 0.1132 0.0604 0.1718 0.199 Uiso 0.50 1 calc PR A 1
C17 C 0.3484(7) 0.1050(4) 0.2095(3) 0.097(3) Uani 0.50 1 d PD A 1
H17A H 0.3442 0.0818 0.2310 0.146 Uiso 0.50 1 calc PR A 1
H17B H 0.3765 0.1405 0.2165 0.146 Uiso 0.50 1 calc PR A 1
H17C H 0.3986 0.0889 0.1915 0.146 Uiso 0.50 1 calc PR A 1
C18 C 0.3078(8) 0.1422(5) 0.1320(3) 0.070(3) Uani 0.50 1 d P A 1
H18 H 0.3600 0.1136 0.1325 0.084 Uiso 0.50 1 calc PR A 1
C19 C 0.3077(17) 0.1767(8) 0.1021(4) 0.095(5) Uani 0.50 1 d P A 1
H19 H 0.3610 0.1723 0.0833 0.114 Uiso 0.50 1 calc PR A 1
C20 C 0.2329(18) 0.2158(7) 0.1000(4) 0.104(5) Uani 0.50 1 d P A 1
H20 H 0.2337 0.2394 0.0797 0.125 Uiso 0.50 1 calc PR A 1
C21 C 0.1530(14) 0.2228(6) 0.1272(4) 0.081(4) Uani 0.50 1 d P A 1
C22 C 0.066(3) 0.2677(9) 0.1238(6) 0.138(10) Uani 0.50 1 d P A 1
H22 H 0.0327 0.2734 0.1484 0.165 Uiso 0.50 1 calc PR A 1
C23 C 0.1103(15) 0.3213(5) 0.1107(4) 0.132(5) Uani 0.50 1 d P A 1
H23A H 0.0489 0.3468 0.1083 0.198 Uiso 0.50 1 calc PR A 1
H23B H 0.1465 0.3165 0.0870 0.198 Uiso 0.50 1 calc PR A 1
H23C H 0.1643 0.3351 0.1283 0.198 Uiso 0.50 1 calc PR A 1
C24 C -0.022(2) 0.2517(10) 0.0995(11) 0.199(14) Uani 0.50 1 d P A 1
H24A H -0.0781 0.2801 0.0984 0.298 Uiso 0.50 1 calc PR A 1
H24B H -0.0560 0.2185 0.1085 0.298 Uiso 0.50 1 calc PR A 1
H24C H 0.0085 0.2456 0.0751 0.298 Uiso 0.50 1 calc PR A 1
C13A C 0.1250(13) 0.1982(8) 0.1485(4) 0.062(4) Uani 0.50 1 d P A 2
C14A C 0.2168(10) 0.1644(6) 0.1459(3) 0.073(3) Uani 0.50 1 d P A 2
C15A C 0.2451(9) 0.1266(6) 0.1775(4) 0.078(4) Uani 0.50 1 d PD A 2
H15A H 0.2326 0.1459 0.2011 0.093 Uiso 0.50 1 calc PR A 2
C16A C 0.1708(13) 0.0783(5) 0.1760(4) 0.103(4) Uani 0.50 1 d PD A 2
H16D H 0.0932 0.0897 0.1778 0.154 Uiso 0.50 1 calc PR A 2
H16E H 0.1885 0.0541 0.1962 0.154 Uiso 0.50 1 calc PR A 2
H16F H 0.1823 0.0594 0.1529 0.154 Uiso 0.50 1 calc PR A 2
C17A C 0.3681(10) 0.1090(7) 0.1753(7) 0.174(8) Uani 0.50 1 d PD A 2
H17D H 0.4160 0.1408 0.1761 0.261 Uiso 0.50 1 calc PR A 2
H17E H 0.3806 0.0896 0.1524 0.261 Uiso 0.50 1 calc PR A 2
H17F H 0.3855 0.0854 0.1958 0.261 Uiso 0.50 1 calc PR A 2
C18A C 0.2851(16) 0.1651(8) 0.1143(5) 0.109(7) Uani 0.50 1 d P A 2
H18A H 0.3487 0.1427 0.1123 0.130 Uiso 0.50 1 calc PR A 2
C19A C 0.254(2) 0.2002(11) 0.0865(6) 0.160(13) Uani 0.50 1 d P A 2
H19A H 0.2976 0.2015 0.0650 0.192 Uiso 0.50 1 calc PR A 2
C20A C 0.163(2) 0.2328(8) 0.0890(4) 0.126(5) Uani 0.50 1 d P A 2
H20A H 0.1440 0.2548 0.0689 0.152 Uiso 0.50 1 calc PR A 2
C21A C 0.0970(15) 0.2348(7) 0.1209(3) 0.070(3) Uani 0.50 1 d P A 2
C22A C 0.002(2) 0.2697(6) 0.1223(4) 0.090(6) Uani 0.50 1 d P A 2
H22A H -0.0254 0.2690 0.1481 0.108 Uiso 0.50 1 calc PR A 2
C23A C 0.0150(16) 0.3285(5) 0.1122(4) 0.137(5) Uani 0.50 1 d P A 2
H23D H -0.0565 0.3469 0.1148 0.206 Uiso 0.50 1 calc PR A 2
H23E H 0.0401 0.3313 0.0869 0.206 Uiso 0.50 1 calc PR A 2
H23F H 0.0698 0.3453 0.1283 0.206 Uiso 0.50 1 calc PR A 2
C24A C -0.0956(14) 0.2459(6) 0.0980(3) 0.117(4) Uani 0.50 1 d P A 2
H24D H -0.1611 0.2691 0.0999 0.176 Uiso 0.50 1 calc PR A 2
H24E H -0.1143 0.2097 0.1064 0.176 Uiso 0.50 1 calc PR A 2
H24F H -0.0715 0.2443 0.0725 0.176 Uiso 0.50 1 calc PR A 2
O1 O 0.2457(13) 0.2935(5) 0.2231(5) 0.077(3) Uani 0.50 1 d P B 1
C25 C 0.3451(13) 0.2716(6) 0.2121(4) 0.083(3) Uani 0.50 1 d P B 1
H25A H 0.3380 0.2323 0.2089 0.099 Uiso 0.50 1 calc PR B 1
H25B H 0.4037 0.2789 0.2303 0.099 Uiso 0.50 1 calc PR B 1
C26 C 0.3741(11) 0.2989(5) 0.1752(4) 0.117(4) Uani 0.50 1 d P B 1
H26A H 0.4494 0.3148 0.1761 0.141 Uiso 0.50 1 calc PR B 1
H26B H 0.3716 0.2723 0.1551 0.141 Uiso 0.50 1 calc PR B 1
C27 C 0.2946(9) 0.3387(6) 0.1699(4) 0.134(5) Uani 0.50 1 d P B 1
H27A H 0.2558 0.3328 0.1465 0.160 Uiso 0.50 1 calc PR B 1
H27B H 0.3307 0.3745 0.1691 0.160 Uiso 0.50 1 calc PR B 1
C28 C 0.2138(12) 0.3367(8) 0.2004(5) 0.116(6) Uani 0.50 1 d P B 1
H28A H 0.2151 0.3709 0.2142 0.140 Uiso 0.50 1 calc PR B 1
H28B H 0.1378 0.3309 0.1909 0.140 Uiso 0.50 1 calc PR B 1
O1A O 0.2277(11) 0.3136(5) 0.2198(4) 0.066(3) Uani 0.50 1 d P B 2
C25A C 0.3240(14) 0.2902(5) 0.1997(4) 0.095(4) Uani 0.50 1 d P B 2
H25C H 0.3482 0.2561 0.2112 0.114 Uiso 0.50 1 calc PR B 2
H25D H 0.3038 0.2828 0.1741 0.114 Uiso 0.50 1 calc PR B 2
C26A C 0.4093(12) 0.3290(7) 0.2015(5) 0.134(5) Uani 0.50 1 d P B 2
H26C H 0.4655 0.3182 0.2198 0.161 Uiso 0.50 1 calc PR B 2
H26D H 0.4463 0.3323 0.1776 0.161 Uiso 0.50 1 calc PR B 2
C27A C 0.3618(14) 0.3778(8) 0.2114(10) 0.267(16) Uani 0.50 1 d P B 2
H27C H 0.3732 0.4043 0.1916 0.321 Uiso 0.50 1 calc PR B 2
H27D H 0.3987 0.3917 0.2336 0.321 Uiso 0.50 1 calc PR B 2
C28A C 0.2463(12) 0.3717(5) 0.2181(5) 0.126(5) Uani 0.50 1 d P B 2
H28C H 0.2023 0.3879 0.1982 0.151 Uiso 0.50 1 calc PR B 2
H28D H 0.2253 0.3891 0.2413 0.151 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Sr O1 72.9(6) . 7 ?
O1 Sr N1 129.1(4) . . ?
O1 Sr N1 114.7(3) 7 . ?
O1 Sr N1 114.7(3) . 7 ?
O1 Sr N1 129.1(4) 7 7 ?
N1 Sr N1 98.59(13) . 7 ?
O1 Sr N3 80.5(4) . . ?
O1 Sr N3 99.5(4) 7 . ?
N1 Sr N3 48.83(8) . . ?
N1 Sr N3 131.16(8) 7 . ?
O1 Sr N3 99.5(4) . 7 ?
O1 Sr N3 80.5(4) 7 7 ?
N1 Sr N3 131.16(8) . 7 ?
N1 Sr N3 48.83(8) 7 7 ?
N3 Sr N3 179.99(13) . 7 ?
O1 Sr O1A 12.1(3) . . ?
O1 Sr O1A 83.8(4) 7 . ?
N1 Sr O1A 129.9(3) . . ?
N1 Sr O1A 103.8(2) 7 . ?
N3 Sr O1A 83.6(3) . . ?
N3 Sr O1A 96.4(3) 7 . ?
O1 Sr O1A 83.8(4) . 7 ?
O1 Sr O1A 12.1(3) 7 7 ?
N1 Sr O1A 103.8(2) . 7 ?
N1 Sr O1A 129.9(3) 7 7 ?
N3 Sr O1A 96.4(3) . 7 ?
N3 Sr O1A 83.6(3) 7 7 ?
O1A Sr O1A 95.1(5) . 7 ?
O1 Sr N2 104.8(4) . . ?
O1 Sr N2 108.7(3) 7 . ?
N1 Sr N2 24.48(8) . . ?
N1 Sr N2 116.35(8) 7 . ?
N3 Sr N2 24.35(7) . . ?
N3 Sr N2 155.64(8) 7 . ?
O1A Sr N2 106.9(3) . . ?
O1A Sr N2 101.1(3) 7 . ?
O1 Sr N2 108.7(3) . 7 ?
O1 Sr N2 104.8(4) 7 7 ?
N1 Sr N2 116.35(8) . 7 ?
N1 Sr N2 24.48(8) 7 7 ?
N3 Sr N2 155.64(8) . 7 ?
N3 Sr N2 24.35(7) 7 7 ?
O1A Sr N2 101.1(3) . 7 ?
O1A Sr N2 106.9(3) 7 7 ?
N2 Sr N2 138.11(10) . 7 ?
O1 Sr C28 24.1(4) . . ?
O1 Sr C28 96.9(4) 7 . ?
N1 Sr C28 120.1(4) . . ?
N1 Sr C28 98.1(3) 7 . ?
N3 Sr C28 78.0(4) . . ?
N3 Sr C28 102.0(4) 7 . ?
O1A Sr C28 13.6(4) . . ?
O1A Sr C28 107.8(5) 7 . ?
N2 Sr C28 99.2(4) . . ?
N2 Sr C28 101.1(3) 7 . ?
O1 Sr C28 96.9(4) . 7 ?
O1 Sr C28 24.1(4) 7 7 ?
N1 Sr C28 98.1(3) . 7 ?
N1 Sr C28 120.1(4) 7 7 ?
N3 Sr C28 102.0(4) . 7 ?
N3 Sr C28 78.0(4) 7 7 ?
O1A Sr C28 107.8(5) . 7 ?
O1A Sr C28 13.6(4) 7 7 ?
N2 Sr C28 101.1(3) . 7 ?
N2 Sr C28 99.2(4) 7 7 ?
C28 Sr C28 120.9(6) . 7 ?
N2 N1 C1 112.9(3) . . ?
N2 N1 Sr 100.2(2) . . ?
C1 N1 Sr 146.93(19) . . ?
N3 N2 N1 111.0(3) . . ?
N3 N2 Sr 55.68(14) . . ?
N1 N2 Sr 55.35(17) . . ?
N2 N3 C13 119.1(6) . . ?
N2 N3 C13A 108.3(7) . . ?
N2 N3 Sr 99.96(16) . . ?
C13 N3 Sr 138.9(5) . . ?
C13A N3 Sr 150.9(7) . . ?
C9 C1 C2 121.0(3) . . ?
C9 C1 N1 121.4(3) . . ?
C2 C1 N1 117.4(3) . . ?
C1 C2 C6 118.2(3) . . ?
C1 C2 C3 121.1(3) . . ?
C6 C2 C3 120.7(3) . . ?
C5 C3 C4 112.7(8) . . ?
C5 C3 C2 111.2(5) . . ?
C4 C3 C2 114.5(4) . . ?
C5 C3 H3 105.9 . . ?
C4 C3 H3 105.9 . . ?
C2 C3 H3 105.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C2 C6 H6 119.2 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 121.7(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C1 118.0(4) . . ?
C8 C9 C10 120.1(4) . . ?
C1 C9 C10 121.9(4) . . ?
C11 C10 C12 106.5(5) . . ?
C11 C10 C9 111.5(4) . . ?
C12 C10 C9 114.3(5) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C9 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C13 N3 117.3(12) . . ?
C21 C13 C14 120.3(13) . . ?
N3 C13 C14 122.4(11) . . ?
C18 C14 C13 116.3(11) . . ?
C18 C14 C15 124.9(11) . . ?
C13 C14 C15 118.7(10) . . ?
C14 C15 C16 111.1(11) . . ?
C14 C15 C17 109.8(9) . . ?
C16 C15 C17 109.4(10) . . ?
C14 C15 H15 108.8 . . ?
C16 C15 H15 108.8 . . ?
C17 C15 H15 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 122.8(13) . . ?
C14 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C20 C19 C18 119.8(15) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.2(12) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C13 C21 C20 119.3(13) . . ?
C13 C21 C22 120.4(13) . . ?
C20 C21 C22 120.2(14) . . ?
C24 C22 C23 107.9(18) . . ?
C24 C22 C21 110(2) . . ?
C23 C22 C21 115(2) . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C21 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14A C13A C21A 122.2(17) . . ?
C14A C13A N3 113.5(11) . . ?
C21A C13A N3 122.0(14) . . ?
C13A C14A C18A 120.5(17) . . ?
C13A C14A C15A 119.7(12) . . ?
C18A C14A C15A 119.8(16) . . ?
C16A C15A C14A 109.3(10) . . ?
C16A C15A C17A 109.9(11) . . ?
C14A C15A C17A 110.3(15) . . ?
C16A C15A H15A 109.1 . . ?
C14A C15A H15A 109.1 . . ?
C17A C15A H15A 109.1 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C19A C18A C14A 116.7(17) . . ?
C19A C18A H18A 121.7 . . ?
C14A C18A H18A 121.7 . . ?
C20A C19A C18A 122.5(14) . . ?
C20A C19A H19A 118.8 . . ?
C18A C19A H19A 118.8 . . ?
C19A C20A C21A 122(2) . . ?
C19A C20A H20A 119.0 . . ?
C21A C20A H20A 119.0 . . ?
C13A C21A C20A 116(2) . . ?
C13A C21A C22A 123.7(12) . . ?
C20A C21A C22A 120.1(18) . . ?
C21A C22A C23A 119.3(19) . . ?
C21A C22A C24A 110.0(12) . . ?
C23A C22A C24A 107.3(14) . . ?
C21A C22A H22A 106.5 . . ?
C23A C22A H22A 106.5 . . ?
C24A C22A H22A 106.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25 O1 C28 111.3(13) . . ?
C25 O1 Sr 130.2(9) . . ?
C28 O1 Sr 110.6(11) . . ?
O1 C25 C26 106.3(11) . . ?
O1 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
O1 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C27 C26 C25 106.1(9) . . ?
C27 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C26 C27 C28 108.8(10) . . ?
C26 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O1 C28 C27 107.0(12) . . ?
O1 C28 Sr 45.3(9) . . ?
C27 C28 Sr 140.3(11) . . ?
O1 C28 H28A 110.3 . . ?
C27 C28 H28A 110.3 . . ?
Sr C28 H28A 106.9 . . ?
O1 C28 H28B 110.3 . . ?
C27 C28 H28B 110.3 . . ?
Sr C28 H28B 69.2 . . ?
H28A C28 H28B 108.6 . . ?
C28A O1A C25A 104.1(11) . . ?
C28A O1A Sr 135.9(9) . . ?
C25A O1A Sr 119.9(8) . . ?
C26A C25A O1A 106.0(12) . . ?
C26A C25A H25C 110.5 . . ?
O1A C25A H25C 110.5 . . ?
C26A C25A H25D 110.5 . . ?
O1A C25A H25D 110.5 . . ?
H25C C25A H25D 108.7 . . ?
C27A C26A C25A 108.1(13) . . ?
C27A C26A H26C 110.1 . . ?
C25A C26A H26C 110.1 . . ?
C27A C26A H26D 110.1 . . ?
C25A C26A H26D 110.1 . . ?
H26C C26A H26D 108.4 . . ?
C26A C27A C28A 110.7(14) . . ?
C26A C27A H27C 109.5 . . ?
C28A C27A H27C 109.5 . . ?
C26A C27A H27D 109.5 . . ?
C28A C27A H27D 109.5 . . ?
H27C C27A H27D 108.1 . . ?
C27A C28A O1A 105.3(15) . . ?
C27A C28A H28C 110.7 . . ?
O1A C28A H28C 110.7 . . ?
C27A C28A H28D 110.7 . . ?
O1A C28A H28D 110.7 . . ?
H28C C28A H28D 108.8 . . ?
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
Sr O1 2.467(16) . ?
Sr O1 2.467(16) 7 ?
Sr N1 2.596(3) . ?
Sr N1 2.596(3) 7 ?
Sr N3 2.604(2) . ?
Sr N3 2.604(2) 7 ?
Sr O1A 2.618(14) . ?
Sr O1A 2.618(14) 7 ?
Sr N2 3.105(3) . ?
Sr N2 3.105(3) 7 ?
Sr C28 3.247(16) . ?
Sr C28 3.247(16) 7 ?
N1 N2 1.307(4) . ?
N1 C1 1.437(4) . ?
N2 N3 1.300(4) . ?
N3 C13 1.430(17) . ?
N3 C13A 1.498(18) . ?
C1 C9 1.398(6) . ?
C1 C2 1.399(4) . ?
C2 C6 1.406(5) . ?
C2 C3 1.508(5) . ?
C3 C5 1.470(8) . ?
C3 C4 1.478(8) . ?
C3 H3 1.0000 . ?
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 C7 1.358(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.530(6) . ?
C10 C11 1.471(8) . ?
C10 C12 1.515(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C21 1.374(18) . ?
C13 C14 1.447(19) . ?
C14 C18 1.360(14) . ?
C14 C15 1.494(12) . ?
C15 C16 1.502(16) . ?
C15 C17 1.549(12) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.393(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.33(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.40(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.54(2) . ?
C22 C24 1.44(3) . ?
C22 C23 1.51(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13A C14A 1.39(2) . ?
C13A C21A 1.41(2) . ?
C14A C18A 1.42(2) . ?
C14A C15A 1.532(16) . ?
C15A C16A 1.501(15) . ?
C15A C17A 1.548(13) . ?
C15A H15A 1.0000 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A C19A 1.40(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.36(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.417(16) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.44(3) . ?
C22A C23A 1.517(19) . ?
C22A C24A 1.59(2) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
O1 C25 1.38(2) . ?
O1 C28 1.415(17) . ?
C25 C26 1.555(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.393(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.484(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O1A C28A 1.465(15) . ?
O1A C25A 1.49(2) . ?
C25A C26A 1.41(2) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.39(2) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.421(19) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
