#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338859.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_4338859
loop_
_publ_author_name
'Gärtner, Martin'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Synthesis and molecular structures of phenylamides of magnesium, calcium,
 strontium, and barium--from molecular to polymeric structures.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7678
_journal_page_last               7683
_journal_paper_doi               10.1021/ic7010524
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C20 H28 N2 O2 Sr'
_chemical_formula_weight         416.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   10.935(2)
_cell_length_b                   23.084(5)
_cell_length_c                   25.096(5)
_cell_measurement_temperature    183(2)
_cell_volume                     6323(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33784
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.9105
_exptl_absorpt_correction_T_min  0.8594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         13641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0738P)²+3.2397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                9498
_reflns_number_total             13641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010524-file002.cif
_cod_data_source_block           FO3083
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4338859
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr -0.22840(3) 0.284357(17) 0.122607(15) 0.02575(10) Uani 1 1 d . . .
Sr2 Sr 0.11265(3) 0.237793(17) 0.182497(16) 0.02637(11) Uani 1 1 d . . .
Sr3 Sr 0.43716(3) 0.323119(16) 0.175863(15) 0.02540(10) Uani 1 1 d . . .
O1 O -0.3246(3) 0.23516(14) 0.03698(13) 0.0402(8) Uani 1 1 d . . .
O2 O -0.1038(3) 0.33060(14) 0.04711(13) 0.0381(7) Uani 1 1 d . . .
O3 O 0.2281(3) 0.13417(14) 0.17859(13) 0.0412(8) Uani 1 1 d . . .
O4 O 0.0773(3) 0.17789(13) 0.26917(13) 0.0376(7) Uani 1 1 d . B .
O5 O 0.3240(3) 0.42108(13) 0.14786(13) 0.0353(7) Uani 1 1 d . . .
O6 O 0.5303(3) 0.39461(13) 0.24756(12) 0.0345(7) Uani 1 1 d . D .
N1 N -0.3715(3) 0.26002(15) 0.20019(15) 0.0307(8) Uani 1 1 d . . .
N2 N -0.4169(3) 0.35712(16) 0.10236(16) 0.0306(8) Uani 1 1 d . . .
N3 N -0.0936(3) 0.19235(17) 0.14349(17) 0.0343(9) Uani 1 1 d . . .
N4 N -0.0424(3) 0.32823(17) 0.18002(15) 0.0310(8) Uani 1 1 d . . .
N5 N 0.2930(3) 0.25374(18) 0.11652(15) 0.0334(8) Uani 1 1 d . . .
N6 N 0.2539(4) 0.30666(19) 0.24001(15) 0.0347(9) Uani 1 1 d . . .
C1 C -0.3728(4) 0.2004(2) 0.2023(2) 0.0377(11) Uani 1 1 d . . .
C2 C -0.4134(5) 0.1686(2) 0.1570(3) 0.0521(14) Uani 1 1 d . . .
H2A H -0.4434 0.1887 0.1259 0.062 Uiso 1 1 calc R . .
C3 C -0.4109(6) 0.1090(3) 0.1566(4) 0.082(3) Uani 1 1 d . . .
H3A H -0.4374 0.0888 0.1249 0.098 Uiso 1 1 calc R . .
C4 C -0.3712(6) 0.0785(3) 0.2005(5) 0.095(3) Uani 1 1 d . . .
H4A H -0.3693 0.0373 0.1997 0.114 Uiso 1 1 calc R . .
C5 C -0.3333(5) 0.1084(3) 0.2468(4) 0.082(3) Uani 1 1 d . . .
H5A H -0.3064 0.0875 0.2779 0.098 Uiso 1 1 calc R . .
C6 C -0.3344(4) 0.1675(2) 0.2476(3) 0.0532(15) Uani 1 1 d . . .
H6A H -0.3085 0.1870 0.2797 0.064 Uiso 1 1 calc R . .
C7 C -0.3562(4) 0.40889(19) 0.10053(17) 0.0317(9) Uani 1 1 d . . .
C8 C -0.3590(4) 0.4465(2) 0.0554(2) 0.0407(11) Uani 1 1 d . . .
H8A H -0.4044 0.4352 0.0237 0.049 Uiso 1 1 calc R . .
C9 C -0.2982(5) 0.4986(2) 0.0563(2) 0.0527(14) Uani 1 1 d . . .
H9A H -0.3034 0.5226 0.0255 0.063 Uiso 1 1 calc R . .
C10 C -0.2285(6) 0.5170(2) 0.1022(3) 0.0562(15) Uani 1 1 d . . .
H10A H -0.1864 0.5531 0.1028 0.067 Uiso 1 1 calc R . .
C11 C -0.2231(5) 0.4811(2) 0.1460(2) 0.0453(12) Uani 1 1 d . . .
H11A H -0.1759 0.4927 0.1773 0.054 Uiso 1 1 calc R . .
C12 C -0.2847(4) 0.4283(2) 0.14597(19) 0.0354(10) Uani 1 1 d . . .
H12A H -0.2787 0.4049 0.1771 0.043 Uiso 1 1 calc R . .
C13 C -0.0687(4) 0.15380(18) 0.10400(18) 0.0293(9) Uani 1 1 d . . .
C14 C 0.0018(4) 0.1717(2) 0.06186(19) 0.0367(10) Uani 1 1 d . . .
H14A H 0.0337 0.2100 0.0622 0.044 Uiso 1 1 calc R . .
C15 C 0.0263(5) 0.1353(2) 0.0199(2) 0.0447(12) Uani 1 1 d . . .
H15A H 0.0722 0.1494 -0.0084 0.054 Uiso 1 1 calc R . .
C16 C -0.0149(5) 0.0789(2) 0.0186(2) 0.0542(14) Uani 1 1 d . . .
H16A H 0.0023 0.0538 -0.0101 0.065 Uiso 1 1 calc R . .
C17 C -0.0827(5) 0.0596(2) 0.0605(2) 0.0477(13) Uani 1 1 d . . .
H17A H -0.1118 0.0208 0.0605 0.057 Uiso 1 1 calc R . .
C18 C -0.1080(4) 0.09581(19) 0.10181(19) 0.0360(10) Uani 1 1 d . . .
H18A H -0.1536 0.0812 0.1299 0.043 Uiso 1 1 calc R . .
C19 C -0.0551(3) 0.34120(18) 0.23299(17) 0.0279(9) Uani 1 1 d . . .
C20 C -0.0936(4) 0.29673(19) 0.26796(18) 0.0331(10) Uani 1 1 d . . .
H20A H -0.1125 0.2594 0.2539 0.040 Uiso 1 1 calc R . .
C21 C -0.1036(4) 0.3069(2) 0.3214(2) 0.0436(12) Uani 1 1 d . . .
H21A H -0.1285 0.2763 0.3437 0.052 Uiso 1 1 calc R . .
C22 C -0.0776(5) 0.3617(2) 0.3437(2) 0.0470(13) Uani 1 1 d . . .
H22A H -0.0840 0.3686 0.3808 0.056 Uiso 1 1 calc R . .
C23 C -0.0429(4) 0.4049(2) 0.3106(2) 0.0404(11) Uani 1 1 d . . .
H23A H -0.0253 0.4423 0.3249 0.048 Uiso 1 1 calc R . .
C24 C -0.0329(4) 0.3955(2) 0.25668(19) 0.0347(10) Uani 1 1 d . . .
H24A H -0.0100 0.4269 0.2349 0.042 Uiso 1 1 calc R . .
C25 C 0.2857(4) 0.26521(19) 0.06261(17) 0.0295(9) Uani 1 1 d . . .
C26 C 0.2723(4) 0.3223(2) 0.0434(2) 0.0374(10) Uani 1 1 d . . .
H26A H 0.2679 0.3532 0.0682 0.045 Uiso 1 1 calc R . .
C27 C 0.2655(4) 0.3347(2) -0.0104(2) 0.0466(13) Uani 1 1 d . . .
H27A H 0.2591 0.3739 -0.0216 0.056 Uiso 1 1 calc R . .
C28 C 0.2677(5) 0.2915(3) -0.0487(2) 0.0480(13) Uani 1 1 d . . .
H28A H 0.2607 0.3004 -0.0857 0.058 Uiso 1 1 calc R . .
C29 C 0.2805(4) 0.2350(2) -0.0311(2) 0.0439(12) Uani 1 1 d . . .
H29A H 0.2826 0.2045 -0.0565 0.053 Uiso 1 1 calc R . .
C30 C 0.2902(4) 0.2220(2) 0.02274(18) 0.0352(10) Uani 1 1 d . . .
H30A H 0.3003 0.1827 0.0334 0.042 Uiso 1 1 calc R . .
C31 C 0.3179(4) 0.2991(2) 0.28857(17) 0.0321(10) Uani 1 1 d . . .
C32 C 0.4049(4) 0.2540(2) 0.2949(2) 0.0415(11) Uani 1 1 d . . .
H32A H 0.4166 0.2286 0.2659 0.050 Uiso 1 1 calc R . .
C33 C 0.4734(5) 0.2460(3) 0.3425(2) 0.0538(14) Uani 1 1 d . . .
H33A H 0.5304 0.2149 0.3456 0.065 Uiso 1 1 calc R . .
C34 C 0.4607(5) 0.2822(3) 0.3853(2) 0.0586(16) Uani 1 1 d . . .
H34A H 0.5090 0.2768 0.4177 0.070 Uiso 1 1 calc R . .
C35 C 0.3774(5) 0.3260(3) 0.3803(2) 0.0526(14) Uani 1 1 d . . .
H35A H 0.3681 0.3512 0.4097 0.063 Uiso 1 1 calc R . .
C36 C 0.3060(5) 0.3347(2) 0.33361(19) 0.0411(11) Uani 1 1 d . . .
H36A H 0.2478 0.3653 0.3318 0.049 Uiso 1 1 calc R . .
C37 C -0.3124(5) 0.1756(2) 0.0187(2) 0.0520(13) Uani 1 1 d . . .
H37A H -0.3360 0.1482 0.0467 0.062 Uiso 1 1 calc R . .
H37B H -0.2265 0.1675 0.0106 0.062 Uiso 1 1 calc R . .
C38 C -0.3949(6) 0.1690(3) -0.0301(2) 0.0550(14) Uani 1 1 d . . .
H38A H -0.4781 0.1570 -0.0211 0.066 Uiso 1 1 calc R . .
H38B H -0.3622 0.1403 -0.0549 0.066 Uiso 1 1 calc R . .
C39 C -0.3952(5) 0.2294(2) -0.05345(19) 0.0459(12) Uani 1 1 d . . .
H39A H -0.3223 0.2359 -0.0742 0.055 Uiso 1 1 calc R . .
H39B H -0.4701 0.2364 -0.0767 0.055 Uiso 1 1 calc R . .
C40 C -0.3924(4) 0.2672(2) -0.00461(18) 0.0359(10) Uani 1 1 d . . .
H40A H -0.3513 0.3044 -0.0114 0.043 Uiso 1 1 calc R . .
H40B H -0.4766 0.2753 0.0058 0.043 Uiso 1 1 calc R . .
C41 C -0.0736(4) 0.3081(2) -0.00379(17) 0.0375(10) Uani 1 1 d . . .
H41A H -0.1315 0.2772 -0.0159 0.045 Uiso 1 1 calc R . .
H41B H 0.0107 0.2924 -0.0021 0.045 Uiso 1 1 calc R . .
C42 C -0.0847(6) 0.3602(2) -0.0406(2) 0.0525(14) Uani 1 1 d . . .
H42A H -0.1702 0.3653 -0.0551 0.063 Uiso 1 1 calc R . .
H42B H -0.0306 0.3562 -0.0706 0.063 Uiso 1 1 calc R . .
C43 C -0.0449(5) 0.4106(2) -0.0050(2) 0.0484(13) Uani 1 1 d . . .
H43A H -0.1027 0.4435 -0.0099 0.058 Uiso 1 1 calc R . .
H43B H 0.0382 0.4239 -0.0128 0.058 Uiso 1 1 calc R . .
C44 C -0.0459(4) 0.3864(2) 0.05152(19) 0.0381(11) Uani 1 1 d . . .
H44A H 0.0388 0.3826 0.0674 0.046 Uiso 1 1 calc R . .
H44B H -0.0923 0.4124 0.0744 0.046 Uiso 1 1 calc R . .
C45 C 0.2371(6) 0.0947(2) 0.1345(2) 0.0552(14) Uani 1 1 d . . .
H45A H 0.2985 0.1088 0.1102 0.066 Uiso 1 1 calc R . .
H45B H 0.1571 0.0913 0.1141 0.066 Uiso 1 1 calc R . .
C46 C 0.2751(7) 0.0372(3) 0.1573(3) 0.0649(17) Uani 1 1 d . . .
H46A H 0.3489 0.0228 0.1406 0.078 Uiso 1 1 calc R . .
H46B H 0.2085 0.0085 0.1511 0.078 Uiso 1 1 calc R . .
C47 C 0.3020(5) 0.0468(2) 0.2164(2) 0.0484(13) Uani 1 1 d . . .
H47A H 0.3804 0.0284 0.2287 0.058 Uiso 1 1 calc R . .
H47B H 0.2355 0.0310 0.2372 0.058 Uiso 1 1 calc R . .
C48 C 0.3096(4) 0.1122(2) 0.2217(2) 0.0388(11) Uani 1 1 d . . .
H48A H 0.2824 0.1249 0.2567 0.047 Uiso 1 1 calc R . .
H48B H 0.3944 0.1259 0.2179 0.047 Uiso 1 1 calc R . .
C49 C 0.0060(5) 0.1251(2) 0.2679(2) 0.0493(13) Uani 1 1 d . . .
H49A H -0.0807 0.1340 0.2574 0.059 Uiso 0.50 1 calc PR A 1
H49B H 0.0371 0.0982 0.2412 0.059 Uiso 0.50 1 calc PR A 1
H49C H 0.0576 0.0912 0.2603 0.059 Uiso 0.50 1 d PR A 2
H49D H -0.0631 0.1273 0.2406 0.059 Uiso 0.50 1 d PR A 2
C50 C 0.0140(11) 0.0997(5) 0.3172(4) 0.046(2) Uiso 0.50 1 d P B 1
H50A H 0.0795 0.0701 0.3193 0.056 Uiso 0.50 1 calc PR B 1
H50B H -0.0645 0.0810 0.3247 0.056 Uiso 0.50 1 calc PR B 1
C50A C -0.0422(11) 0.1213(5) 0.3261(5) 0.053(3) Uiso 0.50 1 d P B 2
H50C H -0.1231 0.1403 0.3275 0.064 Uiso 0.50 1 calc PR B 2
H50D H -0.0496 0.0804 0.3375 0.064 Uiso 0.50 1 calc PR B 2
C51 C 0.0445(8) 0.1497(3) 0.3578(3) 0.075(2) Uani 1 1 d . . .
H51A H -0.0309 0.1680 0.3699 0.090 Uiso 0.50 1 calc PR B 1
H51B H 0.0952 0.1358 0.3892 0.090 Uiso 0.50 1 calc PR B 1
H51C H 0.1012 0.1213 0.3755 0.090 Uiso 0.50 1 d PR B 2
H51D H 0.0044 0.1716 0.3858 0.090 Uiso 0.50 1 d PR B 2
C52 C 0.1148(5) 0.1906(2) 0.32440(19) 0.0425(11) Uani 1 1 d . B .
H52A H 0.0955 0.2313 0.3331 0.051 Uiso 1 1 calc R . .
H52B H 0.2040 0.1845 0.3310 0.051 Uiso 1 1 calc R . .
C53 C 0.2081(4) 0.4371(2) 0.1668(2) 0.0434(12) Uani 1 1 d . . .
H53A H 0.2147 0.4423 0.2060 0.052 Uiso 1 1 calc R . .
H53B H 0.1463 0.4067 0.1578 0.052 Uiso 1 1 calc R . .
C54 C 0.1715(6) 0.4935(3) 0.1394(3) 0.0697(18) Uani 1 1 d . . .
H54A H 0.0825 0.4943 0.1294 0.084 Uiso 1 1 calc R . .
H54B H 0.1925 0.5271 0.1627 0.084 Uiso 1 1 calc R . .
C55 C 0.2442(6) 0.4941(3) 0.0910(3) 0.0692(18) Uani 1 1 d . . .
H55A H 0.2616 0.5343 0.0800 0.083 Uiso 1 1 calc R . .
H55B H 0.2002 0.4738 0.0609 0.083 Uiso 1 1 calc R . .
C56 C 0.3602(5) 0.4629(2) 0.1085(2) 0.0447(12) Uani 1 1 d . . .
H56A H 0.3952 0.4431 0.0779 0.054 Uiso 1 1 calc R . .
H56B H 0.4218 0.4902 0.1245 0.054 Uiso 1 1 calc R . .
C57 C 0.6180(4) 0.3813(2) 0.29121(19) 0.0395(11) Uani 1 1 d . D .
H57A H 0.7007 0.3760 0.2779 0.047 Uiso 1 1 calc R . .
H57B H 0.5945 0.3453 0.3094 0.047 Uiso 1 1 calc R . .
C58 C 0.6168(6) 0.4320(3) 0.3290(2) 0.0585(15) Uani 1 1 d . . .
H58A H 0.6973 0.4374 0.3486 0.070 Uiso 0.50 1 calc PR C 1
H58B H 0.5524 0.4278 0.3548 0.070 Uiso 0.50 1 calc PR C 1
H58C H 0.5880 0.4192 0.3637 0.070 Uiso 0.50 1 d PR C 2
H58D H 0.7006 0.4478 0.3351 0.070 Uiso 0.50 1 d PR C 2
C59 C 0.5880(10) 0.4815(5) 0.2893(4) 0.043(2) Uiso 0.50 1 d P D 1
H59A H 0.6601 0.4922 0.2694 0.052 Uiso 0.50 1 calc PR D 1
H59B H 0.5565 0.5163 0.3071 0.052 Uiso 0.50 1 calc PR D 1
C59A C 0.5398(15) 0.4747(7) 0.3064(6) 0.078(4) Uiso 0.50 1 d P D 2
H59C H 0.5864 0.5108 0.3011 0.093 Uiso 0.50 1 calc PR D 2
H59D H 0.4728 0.4832 0.3300 0.093 Uiso 0.50 1 calc PR D 2
C60 C 0.4884(8) 0.4517(3) 0.2535(3) 0.090(3) Uani 1 1 d . . .
H60A H 0.4090 0.4522 0.2704 0.109 Uiso 0.50 1 calc PR D 1
H60B H 0.4783 0.4713 0.2184 0.109 Uiso 0.50 1 calc PR D 1
H60C H 0.3978 0.4525 0.2517 0.109 Uiso 0.50 1 d PR D 2
H60D H 0.5168 0.4764 0.2244 0.109 Uiso 0.50 1 d PR D 2
H1N1 H -0.3464 0.2765 0.2387 0.136 Uiso 1 1 d . . .
H1N2 H -0.450(4) 0.3539(19) 0.072(2) 0.028(13) Uiso 1 1 d . . .
H1N3 H -0.136(5) 0.173(2) 0.164(2) 0.047(16) Uiso 1 1 d . . .
H1N4 H -0.036(6) 0.363(3) 0.164(3) 0.08(2) Uiso 1 1 d . . .
H1N5 H 0.309(5) 0.216(2) 0.123(2) 0.045(15) Uiso 1 1 d . . .
H1N6 H 0.212(4) 0.335(2) 0.2429(19) 0.028(13) Uiso 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'
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
O1 Sr1 N3 90.34(11) . .
O1 Sr1 N4 152.28(11) . .
N3 Sr1 N4 78.16(12) . .
O1 Sr1 O2 77.44(10) . .
N3 Sr1 O2 99.41(12) . .
N4 Sr1 O2 79.66(11) . .
O1 Sr1 N1 106.85(11) . .
N3 Sr1 N1 91.80(12) . .
N4 Sr1 N1 98.74(12) . .
O2 Sr1 N1 168.03(10) . .
O1 Sr1 N2 81.32(11) . .
N3 Sr1 N2 164.09(12) . .
N4 Sr1 N2 115.05(12) . .
O2 Sr1 N2 92.01(11) . .
N1 Sr1 N2 77.85(11) . .
O1 Sr1 C7 95.62(11) . .
N3 Sr1 C7 171.19(12) . .
N4 Sr1 C7 93.65(12) . .
O2 Sr1 C7 75.67(10) . .
N1 Sr1 C7 92.67(11) . .
N2 Sr1 C7 24.62(11) . .
O1 Sr1 C1 93.47(12) . .
N3 Sr1 C1 71.51(12) . .
N4 Sr1 C1 106.30(13) . .
O2 Sr1 C1 167.32(11) . .
N1 Sr1 C1 24.16(11) . .
N2 Sr1 C1 95.37(11) . .
C7 Sr1 C1 114.45(11) . .
O1 Sr1 Sr3 92.34(8) . 1_455
N3 Sr1 Sr3 128.22(10) . 1_455
N4 Sr1 Sr3 114.65(8) . 1_455
O2 Sr1 Sr3 131.56(7) . 1_455
N1 Sr1 Sr3 38.50(8) . 1_455
N2 Sr1 Sr3 39.57(8) . 1_455
C7 Sr1 Sr3 58.16(8) . 1_455
C1 Sr1 Sr3 56.71(8) . 1_455
O1 Sr1 Sr2 120.35(8) . .
N3 Sr1 Sr2 38.92(8) . .
N4 Sr1 Sr2 40.40(8) . .
O2 Sr1 Sr2 82.54(8) . .
N1 Sr1 Sr2 104.02(8) . .
N2 Sr1 Sr2 155.39(8) . .
C7 Sr1 Sr2 132.38(8) . .
C1 Sr1 Sr2 94.77(8) . .
Sr3 Sr1 Sr2 139.178(16) 1_455 .
O1 Sr1 H1N3 91.4(11) . .
N3 Sr1 H1N3 16.2(11) . .
N4 Sr1 H1N3 84.5(11) . .
O2 Sr1 H1N3 115.4(11) . .
N1 Sr1 H1N3 76.0(11) . .
N2 Sr1 H1N3 149.5(11) . .
C7 Sr1 H1N3 168.1(11) . .
C1 Sr1 H1N3 55.3(11) . .
Sr3 Sr1 H1N3 112.0(11) 1_455 .
Sr2 Sr1 H1N3 49.4(11) . .
O1 Sr1 H1N4 144.4(14) . .
N3 Sr1 H1N4 92.6(13) . .
N4 Sr1 H1N4 17.6(13) . .
O2 Sr1 H1N4 67.1(14) . .
N1 Sr1 H1N4 108.5(13) . .
N2 Sr1 H1N4 102.1(13) . .
C7 Sr1 H1N4 78.7(13) . .
C1 Sr1 H1N4 121.1(14) . .
Sr3 Sr1 H1N4 113.0(13) 1_455 .
Sr2 Sr1 H1N4 53.7(13) . .
H1N3 Sr1 H1N4 101.0(17) . .
N6 Sr2 N3 157.31(13) . .
N6 Sr2 O4 88.52(11) . .
N3 Sr2 O4 86.12(12) . .
N6 Sr2 N5 79.85(12) . .
N3 Sr2 N5 118.25(13) . .
O4 Sr2 N5 137.38(11) . .
N6 Sr2 N4 83.71(13) . .
N3 Sr2 N4 76.99(11) . .
O4 Sr2 N4 107.70(11) . .
N5 Sr2 N4 111.49(12) . .
N6 Sr2 O3 107.36(12) . .
N3 Sr2 O3 91.45(11) . .
O4 Sr2 O3 69.95(10) . .
N5 Sr2 O3 74.74(11) . .
N4 Sr2 O3 168.40(11) . .
N6 Sr2 C19 70.73(12) . .
N3 Sr2 C19 86.98(11) . .
O4 Sr2 C19 87.13(10) . .
N5 Sr2 C19 125.74(12) . .
N4 Sr2 C19 23.80(11) . .
O3 Sr2 C19 157.08(10) . .
N6 Sr2 C13 177.33(12) . .
N3 Sr2 C13 22.89(11) . .
O4 Sr2 C13 94.08(10) . .
N5 Sr2 C13 98.56(11) . .
N4 Sr2 C13 94.94(10) . .
O3 Sr2 C13 74.15(10) . .
C19 Sr2 C13 108.79(10) . .
N6 Sr2 Sr3 40.09(9) . .
N3 Sr2 Sr3 155.55(10) . .
O4 Sr2 Sr3 117.45(7) . .
N5 Sr2 Sr3 39.76(8) . .
N4 Sr2 Sr3 99.99(8) . .
O3 Sr2 Sr3 90.95(8) . .
C19 Sr2 Sr3 99.87(7) . .
C13 Sr2 Sr3 138.30(8) . .
N6 Sr2 Sr1 122.94(10) . .
N3 Sr2 Sr1 38.88(8) . .
O4 Sr2 Sr1 105.48(7) . .
N5 Sr2 Sr1 115.29(9) . .
N4 Sr2 Sr1 39.24(8) . .
O3 Sr2 Sr1 129.55(7) . .
C19 Sr2 Sr1 55.63(7) . .
C13 Sr2 Sr1 55.75(7) . .
Sr3 Sr2 Sr1 129.580(17) . .
N6 Sr2 H1N5 87.4(11) . .
N3 Sr2 H1N5 114.1(11) . .
O4 Sr2 H1N5 121.2(11) . .
N5 Sr2 H1N5 18.9(11) . .
N4 Sr2 H1N5 130.0(12) . .
O3 Sr2 H1N5 55.8(11) . .
C19 Sr2 H1N5 144.2(11) . .
C13 Sr2 H1N5 91.7(11) . .
Sr3 Sr2 H1N5 49.5(11) . .
Sr1 Sr2 H1N5 125.2(11) . .
N6 Sr2 H1N6 15.7(9) . .
N3 Sr2 H1N6 142.8(10) . .
O4 Sr2 H1N6 92.5(9) . .
N5 Sr2 H1N6 87.1(10) . .
N4 Sr2 H1N6 68.0(10) . .
O3 Sr2 H1N6 123.0(10) . .
C19 Sr2 H1N6 55.8(10) . .
C13 Sr2 H1N6 162.9(10) . .
Sr3 Sr2 H1N6 48.9(10) . .
Sr1 Sr2 H1N6 107.2(10) . .
H1N5 Sr2 H1N6 98.3(15) . .
N1 Sr3 O6 85.23(11) 1_655 .
N1 Sr3 N2 79.48(11) 1_655 1_655
O6 Sr3 N2 93.83(11) . 1_655
N1 Sr3 N5 103.76(12) 1_655 .
O6 Sr3 N5 165.66(11) . .
N2 Sr3 N5 98.75(12) 1_655 .
N1 Sr3 O5 153.98(10) 1_655 .
O6 Sr3 O5 78.43(10) . .
N2 Sr3 O5 81.54(10) 1_655 .
N5 Sr3 O5 96.58(11) . .
N1 Sr3 N6 113.73(12) 1_655 .
O6 Sr3 N6 87.15(11) . .
N2 Sr3 N6 166.79(12) 1_655 .
N5 Sr3 N6 79.03(12) . .
O5 Sr3 N6 85.75(12) . .
N1 Sr3 C31 93.45(12) 1_655 .
O6 Sr3 C31 70.47(10) . .
N2 Sr3 C31 163.40(12) 1_655 .
N5 Sr3 C31 97.51(11) . .
O5 Sr3 C31 99.88(11) . .
N6 Sr3 C31 24.76(11) . .
N1 Sr3 Sr1 39.18(8) 1_655 1_655
O6 Sr3 Sr1 92.55(7) . 1_655
N2 Sr3 Sr1 40.52(8) 1_655 1_655
N5 Sr3 Sr1 101.48(8) . 1_655
O5 Sr3 Sr1 120.98(7) . 1_655
N6 Sr3 Sr1 152.66(10) . 1_655
C31 Sr3 Sr1 131.89(8) . 1_655
N1 Sr3 Sr2 114.32(8) 1_655 .
O6 Sr3 Sr2 125.74(7) . .
N2 Sr3 Sr2 137.76(9) 1_655 .
N5 Sr3 Sr2 40.36(8) . .
O5 Sr3 Sr2 91.69(7) . .
N6 Sr3 Sr2 38.67(8) . .
C31 Sr3 Sr2 58.85(8) . .
Sr1 Sr3 Sr2 135.244(16) 1_655 .
C40 O1 C37 107.9(3) . .
C40 O1 Sr1 122.6(3) . .
C37 O1 Sr1 129.2(3) . .
C44 O2 C41 105.6(3) . .
C44 O2 Sr1 123.7(3) . .
C41 O2 Sr1 130.7(3) . .
C45 O3 C48 106.5(4) . .
C45 O3 Sr2 129.8(3) . .
C48 O3 Sr2 123.2(3) . .
C49 O4 C52 108.1(4) . .
C49 O4 Sr2 122.1(3) . .
C52 O4 Sr2 129.6(3) . .
C53 O5 C56 109.7(3) . .
C53 O5 Sr3 122.8(3) . .
C56 O5 Sr3 127.2(3) . .
C60 O6 C57 109.0(4) . .
C60 O6 Sr3 123.4(3) . .
C57 O6 Sr3 127.1(3) . .
C1 N1 Sr3 124.1(3) . 1_455
C1 N1 Sr1 104.5(3) . .
Sr3 N1 Sr1 102.32(12) 1_455 .
C1 N1 H1N1 109.1 . .
Sr3 N1 H1N1 100.0 1_455 .
Sr1 N1 H1N1 117.8 . .
C7 N2 Sr3 126.8(3) . 1_455
C7 N2 Sr1 100.6(3) . .
Sr3 N2 Sr1 99.90(12) 1_455 .
C7 N2 H1N2 104(3) . .
Sr3 N2 H1N2 111(3) 1_455 .
Sr1 N2 H1N2 114(3) . .
C13 N3 Sr1 121.0(3) . .
C13 N3 Sr2 109.0(3) . .
Sr1 N3 Sr2 102.20(13) . .
C13 N3 H1N3 104(4) . .
Sr1 N3 H1N3 103(4) . .
Sr2 N3 H1N3 118(4) . .
C19 N4 Sr1 119.6(3) . .
C19 N4 Sr2 104.3(3) . .
Sr1 N4 Sr2 100.36(12) . .
C19 N4 H1N4 105(4) . .
Sr1 N4 H1N4 100(4) . .
Sr2 N4 H1N4 129(4) . .
C25 N5 Sr3 115.8(3) . .
C25 N5 Sr2 129.3(3) . .
Sr3 N5 Sr2 99.87(12) . .
C25 N5 H1N5 111(3) . .
Sr3 N5 H1N5 112(3) . .
Sr2 N5 H1N5 84(3) . .
C31 N6 Sr2 131.9(3) . .
C31 N6 Sr3 101.0(3) . .
Sr2 N6 Sr3 101.24(13) . .
C31 N6 H1N6 106(3) . .
Sr2 N6 H1N6 103(3) . .
Sr3 N6 H1N6 113(3) . .
N1 C1 C2 119.7(5) . .
N1 C1 C6 124.4(5) . .
C2 C1 C6 115.9(5) . .
N1 C1 Sr1 51.4(2) . .
C2 C1 Sr1 87.4(3) . .
C6 C1 Sr1 133.1(3) . .
C3 C2 C1 121.6(7) . .
C3 C2 H2A 119.2 . .
C1 C2 H2A 119.2 . .
C4 C3 C2 121.1(8) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 120.4(7) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 C1 121.9(7) . .
C5 C6 H6A 119.1 . .
C1 C6 H6A 119.1 . .
N2 C7 C12 119.6(4) . .
N2 C7 C8 124.8(4) . .
C12 C7 C8 115.5(4) . .
N2 C7 Sr1 54.7(2) . .
C12 C7 Sr1 86.1(3) . .
C8 C7 Sr1 131.8(3) . .
C9 C8 C7 122.2(5) . .
C9 C8 H8A 118.9 . .
C7 C8 H8A 118.9 . .
C8 C9 C10 121.1(5) . .
C8 C9 H9A 119.5 . .
C10 C9 H9A 119.5 . .
C11 C10 C9 117.8(5) . .
C11 C10 H10A 121.1 . .
C9 C10 H10A 121.1 . .
C10 C11 C12 121.9(5) . .
C10 C11 H11A 119.0 . .
C12 C11 H11A 119.0 . .
C11 C12 C7 121.5(4) . .
C11 C12 H12A 119.3 . .
C7 C12 H12A 119.3 . .
N3 C13 C18 125.0(4) . .
N3 C13 C14 119.5(4) . .
C18 C13 C14 115.5(4) . .
N3 C13 Sr2 48.1(2) . .
C18 C13 Sr2 138.3(3) . .
C14 C13 Sr2 86.5(3) . .
C15 C14 C13 122.1(4) . .
C15 C14 H14A 118.9 . .
C13 C14 H14A 118.9 . .
C16 C15 C14 120.9(5) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C15 C16 C17 118.1(5) . .
C15 C16 H16A 120.9 . .
C17 C16 H16A 120.9 . .
C18 C17 C16 121.0(5) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C17 C18 C13 122.3(4) . .
C17 C18 H18A 118.8 . .
C13 C18 H18A 118.8 . .
N4 C19 C24 125.3(4) . .
N4 C19 C20 119.1(4) . .
C24 C19 C20 115.5(4) . .
N4 C19 Sr2 51.9(2) . .
C24 C19 Sr2 136.1(3) . .
C20 C19 Sr2 84.7(3) . .
C21 C20 C19 121.4(4) . .
C21 C20 H20A 119.3 . .
C19 C20 H20A 119.3 . .
C20 C21 C22 121.1(5) . .
C20 C21 H21A 119.5 . .
C22 C21 H21A 119.5 . .
C23 C22 C21 118.1(5) . .
C23 C22 H22A 120.9 . .
C21 C22 H22A 120.9 . .
C22 C23 C24 121.5(5) . .
C22 C23 H23A 119.3 . .
C24 C23 H23A 119.3 . .
C23 C24 C19 122.3(4) . .
C23 C24 H24A 118.8 . .
C19 C24 H24A 118.8 . .
N5 C25 C26 121.0(4) . .
N5 C25 C30 123.8(4) . .
C26 C25 C30 115.1(4) . .
C27 C26 C25 121.9(5) . .
C27 C26 H26A 119.1 . .
C25 C26 H26A 119.1 . .
C26 C27 C28 121.9(5) . .
C26 C27 H27A 119.0 . .
C28 C27 H27A 119.0 . .
C29 C28 C27 117.6(5) . .
C29 C28 H28A 121.2 . .
C27 C28 H28A 121.2 . .
C28 C29 C30 121.1(5) . .
C28 C29 H29A 119.4 . .
C30 C29 H29A 119.4 . .
C29 C30 C25 122.3(5) . .
C29 C30 H30A 118.8 . .
C25 C30 H30A 118.8 . .
N6 C31 C36 124.6(4) . .
N6 C31 C32 119.7(4) . .
C36 C31 C32 115.7(4) . .
N6 C31 Sr3 54.2(2) . .
C36 C31 Sr3 131.5(3) . .
C32 C31 Sr3 85.4(3) . .
C33 C32 C31 121.4(5) . .
C33 C32 H32A 119.3 . .
C31 C32 H32A 119.3 . .
C34 C33 C32 121.2(6) . .
C34 C33 H33A 119.4 . .
C32 C33 H33A 119.4 . .
C35 C34 C33 118.6(5) . .
C35 C34 H34A 120.7 . .
C33 C34 H34A 120.7 . .
C34 C35 C36 121.7(5) . .
C34 C35 H35A 119.1 . .
C36 C35 H35A 119.1 . .
C35 C36 C31 121.3(5) . .
C35 C36 H36A 119.3 . .
C31 C36 H36A 119.3 . .
O1 C37 C38 107.1(4) . .
O1 C37 H37A 110.3 . .
C38 C37 H37A 110.3 . .
O1 C37 H37B 110.3 . .
C38 C37 H37B 110.3 . .
H37A C37 H37B 108.6 . .
C37 C38 C39 102.3(5) . .
C37 C38 H38A 111.3 . .
C39 C38 H38A 111.3 . .
C37 C38 H38B 111.3 . .
C39 C38 H38B 111.3 . .
H38A C38 H38B 109.2 . .
C40 C39 C38 102.7(4) . .
C40 C39 H39A 111.2 . .
C38 C39 H39A 111.2 . .
C40 C39 H39B 111.2 . .
C38 C39 H39B 111.2 . .
H39A C39 H39B 109.1 . .
O1 C40 C39 106.0(4) . .
O1 C40 H40A 110.5 . .
C39 C40 H40A 110.5 . .
O1 C40 H40B 110.5 . .
C39 C40 H40B 110.5 . .
H40A C40 H40B 108.7 . .
O2 C41 C42 104.0(4) . .
O2 C41 H41A 111.0 . .
C42 C41 H41A 111.0 . .
O2 C41 H41B 111.0 . .
C42 C41 H41B 111.0 . .
H41A C41 H41B 109.0 . .
C41 C42 C43 103.9(4) . .
C41 C42 H42A 111.0 . .
C43 C42 H42A 111.0 . .
C41 C42 H42B 111.0 . .
C43 C42 H42B 111.0 . .
H42A C42 H42B 109.0 . .
C42 C43 C44 104.4(4) . .
C42 C43 H43A 110.9 . .
C44 C43 H43A 110.9 . .
C42 C43 H43B 110.9 . .
C44 C43 H43B 110.9 . .
H43A C43 H43B 108.9 . .
O2 C44 C43 106.5(4) . .
O2 C44 H44A 110.4 . .
C43 C44 H44A 110.4 . .
O2 C44 H44B 110.4 . .
C43 C44 H44B 110.4 . .
H44A C44 H44B 108.6 . .
O3 C45 C46 107.3(5) . .
O3 C45 H45A 110.2 . .
C46 C45 H45A 110.2 . .
O3 C45 H45B 110.2 . .
C46 C45 H45B 110.2 . .
H45A C45 H45B 108.5 . .
C45 C46 C47 106.2(5) . .
C45 C46 H46A 110.5 . .
C47 C46 H46A 110.5 . .
C45 C46 H46B 110.5 . .
C47 C46 H46B 110.5 . .
H46A C46 H46B 108.7 . .
C46 C47 C48 103.8(4) . .
C46 C47 H47A 111.0 . .
C48 C47 H47A 111.0 . .
C46 C47 H47B 111.0 . .
C48 C47 H47B 111.0 . .
H47A C47 H47B 109.0 . .
O3 C48 C47 104.7(4) . .
O3 C48 H48A 110.8 . .
C47 C48 H48A 110.8 . .
O3 C48 H48B 110.8 . .
C47 C48 H48B 110.8 . .
H48A C48 H48B 108.9 . .
C50 C49 O4 109.7(6) . .
C50 C49 C50A 31.7(5) . .
O4 C49 C50A 103.7(6) . .
C50 C49 H49A 109.7 . .
O4 C49 H49A 109.7 . .
C50A C49 H49A 83.7 . .
C50 C49 H49B 109.7 . .
O4 C49 H49B 109.7 . .
C50A C49 H49B 137.4 . .
H49A C49 H49B 108.2 . .
C50 C49 H49C 80.1 . .
O4 C49 H49C 111.0 . .
C50A C49 H49C 111.0 . .
H49A C49 H49C 131.3 . .
H49B C49 H49C 31.8 . .
C50 C49 H49D 130.7 . .
O4 C49 H49D 111.2 . .
C50A C49 H49D 111.0 . .
H49A C49 H49D 29.2 . .
H49B C49 H49D 80.9 . .
H49C C49 H49D 109.0 . .
C49 C50 C51 105.9(8) . .
C49 C50 H49C 39.2 . .
C51 C50 H49C 129.2 . .
C49 C50 H50A 110.6 . .
C51 C50 H50A 110.6 . .
H49C C50 H50A 72.4 . .
C49 C50 H50B 110.6 . .
C51 C50 H50B 110.6 . .
H49C C50 H50B 116.1 . .
H50A C50 H50B 108.7 . .
C51 C50A C49 104.6(8) . .
C51 C50A H50C 110.8 . .
C49 C50A H50C 110.8 . .
C51 C50A H50D 110.8 . .
C49 C50A H50D 110.8 . .
H50C C50A H50D 108.9 . .
C50A C51 C52 109.7(7) . .
C50A C51 C50 32.2(6) . .
C52 C51 C50 101.3(6) . .
C50A C51 H51A 79.8 . .
C52 C51 H51A 111.5 . .
C50 C51 H51A 111.5 . .
C50A C51 H51B 130.0 . .
C52 C51 H51B 111.5 . .
C50 C51 H51B 111.5 . .
H51A C51 H51B 109.3 . .
C50A C51 H51C 109.7 . .
C52 C51 H51C 109.8 . .
C50 C51 H51C 84.6 . .
H51A C51 H51C 131.0 . .
H51B C51 H51C 28.5 . .
C50A C51 H51D 109.7 . .
C52 C51 H51D 109.8 . .
C50 C51 H51D 139.0 . .
H51A C51 H51D 31.9 . .
H51B C51 H51D 81.5 . .
H51C C51 H51D 108.2 . .
O4 C52 C51 106.4(4) . .
O4 C52 H52A 110.5 . .
C51 C52 H52A 110.5 . .
O4 C52 H52B 110.5 . .
C51 C52 H52B 110.5 . .
H52A C52 H52B 108.6 . .
O5 C53 C54 106.7(4) . .
O5 C53 H53A 110.4 . .
C54 C53 H53A 110.4 . .
O5 C53 H53B 110.4 . .
C54 C53 H53B 110.4 . .
H53A C53 H53B 108.6 . .
C55 C54 C53 103.8(5) . .
C55 C54 H54A 111.0 . .
C53 C54 H54A 111.0 . .
C55 C54 H54B 111.0 . .
C53 C54 H54B 111.0 . .
H54A C54 H54B 109.0 . .
C54 C55 C56 103.9(5) . .
C54 C55 H55A 111.0 . .
C56 C55 H55A 111.0 . .
C54 C55 H55B 111.0 . .
C56 C55 H55B 111.0 . .
H55A C55 H55B 109.0 . .
O5 C56 C55 104.9(4) . .
O5 C56 H56A 110.8 . .
C55 C56 H56A 110.8 . .
O5 C56 H56B 110.8 . .
C55 C56 H56B 110.8 . .
H56A C56 H56B 108.8 . .
O6 C57 C58 106.3(4) . .
O6 C57 H57A 110.5 . .
C58 C57 H57A 110.5 . .
O6 C57 H57B 110.5 . .
C58 C57 H57B 110.5 . .
H57A C57 H57B 108.7 . .
C59A C58 C57 108.7(8) . .
C59A C58 C59 27.8(7) . .
C57 C58 C59 100.3(6) . .
C59A C58 H58A 127.6 . .
C57 C58 H58A 111.7 . .
C59 C58 H58A 111.7 . .
C59A C58 H58B 84.2 . .
C57 C58 H58B 111.7 . .
C59 C58 H58B 111.7 . .
H58A C58 H58B 109.5 . .
C59A C58 H58C 110.6 . .
C57 C58 H58C 109.8 . .
C59 C58 H58C 136.8 . .
H58A C58 H58C 85.4 . .
H58B C58 H58C 28.1 . .
C59A C58 H58D 109.5 . .
C57 C58 H58D 109.9 . .
C59 C58 H58D 88.7 . .
H58A C58 H58D 24.4 . .
H58B C58 H58D 128.6 . .
H58C C58 H58D 108.3 . .
C58 C59 C60 99.0(7) . .
C58 C59 H59A 112.0 . .
C60 C59 H59A 112.0 . .
C58 C59 H59B 112.0 . .
C60 C59 H59B 112.0 . .
H59A C59 H59B 109.6 . .
C58 C59A C60 107.1(10) . .
C58 C59A H59C 110.3 . .
C60 C59A H59C 110.3 . .
C58 C59A H59D 110.3 . .
C60 C59A H59D 110.3 . .
H59C C59A H59D 108.6 . .
O6 C60 C59A 108.4(7) . .
O6 C60 C59 105.0(6) . .
C59A C60 C59 27.2(6) . .
O6 C60 H60A 110.8 . .
C59A C60 H60A 84.8 . .
C59 C60 H60A 110.8 . .
O6 C60 H60B 110.8 . .
C59A C60 H60B 129.7 . .
C59 C60 H60B 110.8 . .
H60A C60 H60B 108.8 . .
O6 C60 H60C 110.0 . .
C59A C60 H60C 110.7 . .
C59 C60 H60C 133.9 . .
H60A C60 H60C 27.9 . .
H60B C60 H60C 84.0 . .
O6 C60 H60D 110.0 . .
C59A C60 H60D 109.3 . .
C59 C60 H60D 86.1 . .
H60A C60 H60D 129.3 . .
H60B C60 H60D 26.5 . .
H60C C60 H60D 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O1 2.596(3) .
Sr1 N3 2.620(4) .
Sr1 N4 2.624(4) .
Sr1 O2 2.627(3) .
Sr1 N1 2.631(4) .
Sr1 N2 2.683(4) .
Sr1 C7 3.230(4) .
Sr1 C1 3.261(5) .
Sr1 Sr3 4.0683(11) 1_455
Sr1 Sr2 4.0802(11) .
Sr1 H1N3 2.93(5) .
Sr1 H1N4 2.91(7) .
Sr2 N6 2.593(4) .
Sr2 N3 2.623(4) .
Sr2 O4 2.626(3) .
Sr2 N5 2.676(4) .
Sr2 N4 2.688(4) .
Sr2 O3 2.709(3) .
Sr2 C19 3.309(4) .
Sr2 C13 3.332(4) .
Sr2 Sr3 4.0707(8) .
Sr2 H1N5 2.74(5) .
Sr2 H1N6 2.89(5) .
Sr3 N1 2.592(3) 1_655
Sr3 O6 2.603(3) .
Sr3 N2 2.631(4) 1_655
Sr3 N5 2.643(4) .
Sr3 O5 2.652(3) .
Sr3 N6 2.673(4) .
Sr3 C31 3.233(4) .
Sr3 Sr1 4.0683(11) 1_655
O1 C40 1.446(5) .
O1 C37 1.459(6) .
O2 C44 1.436(6) .
O2 C41 1.435(5) .
O3 C45 1.442(6) .
O3 C48 1.450(5) .
O4 C49 1.445(6) .
O4 C52 1.451(6) .
O5 C53 1.429(5) .
O5 C56 1.453(6) .
O6 C60 1.407(6) .
O6 C57 1.445(5) .
N1 C1 1.378(6) .
N1 Sr3 2.592(3) 1_455
N1 H1N1 1.0593 .
N2 C7 1.369(6) .
N2 Sr3 2.631(4) 1_455
N2 H1N2 0.82(5) .
N3 C13 1.371(6) .
N3 H1N3 0.84(6) .
N4 C19 1.378(5) .
N4 H1N4 0.89(7) .
N5 C25 1.376(6) .
N5 H1N5 0.89(5) .
N6 C31 1.380(6) .
N6 H1N6 0.80(5) .
C1 C2 1.402(8) .
C1 C6 1.410(7) .
C2 C3 1.377(9) .
C2 H2A 0.9500 .
C3 C4 1.358(12) .
C3 H3A 0.9500 .
C4 C5 1.392(12) .
C4 H4A 0.9500 .
C5 C6 1.365(9) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.416(6) .
C7 C8 1.426(6) .
C8 C9 1.374(7) .
C8 H8A 0.9500 .
C9 C10 1.407(8) .
C9 H9A 0.9500 .
C10 C11 1.377(8) .
C10 H10A 0.9500 .
C11 C12 1.392(7) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.406(6) .
C13 C14 1.409(7) .
C14 C15 1.387(7) .
C14 H14A 0.9500 .
C15 C16 1.378(8) .
C15 H15A 0.9500 .
C16 C17 1.397(8) .
C16 H16A 0.9500 .
C17 C18 1.372(7) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.402(6) .
C19 C20 1.430(6) .
C20 C21 1.373(7) .
C20 H20A 0.9500 .
C21 C22 1.407(8) .
C21 H21A 0.9500 .
C22 C23 1.367(7) .
C22 H22A 0.9500 .
C23 C24 1.381(7) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.408(6) .
C25 C30 1.416(6) .
C26 C27 1.378(7) .
C26 H26A 0.9500 .
C27 C28 1.386(8) .
C27 H27A 0.9500 .
C28 C29 1.383(8) .
C28 H28A 0.9500 .
C29 C30 1.382(7) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C36 1.410(7) .
C31 C32 1.413(7) .
C32 C33 1.383(7) .
C32 H32A 0.9500 .
C33 C34 1.375(9) .
C33 H33A 0.9500 .
C34 C35 1.361(9) .
C34 H34A 0.9500 .
C35 C36 1.384(7) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C38 1.484(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.513(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.504(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.517(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.514(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.525(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.493(8) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.510(8) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.517(7) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.367(11) .
C49 C50A 1.585(13) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 H49C 0.9899 .
C49 H49D 0.9899 .
C50 C51 1.562(12) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50A C51 1.367(13) .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
C51 C52 1.504(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 H51C 0.9900 .
C51 H51D 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.516(7) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.490(9) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.502(8) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.507(7) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59A 1.395(16) .
C58 C59 1.536(12) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 H58C 0.9899 .
C58 H58D 0.9901 .
C59 C60 1.533(12) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59A C60 1.506(16) .
C59A H59C 0.9900 .
C59A H59D 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C60 H60C 0.9899 .
C60 H60D 0.9900 .
