#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:07:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007244.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_7007244
loop_
_publ_author_name
'Cole, Marcus L.'
'Deacon, Glen B.'
'Forsyth, Craig M.'
'Konstas, Kristina'
'Junk, Peter C.'
_publ_section_title
;
 Synthesis and structural characterisation of heavy alkaline earth
 N,N'-bis(aryl)formamidinate complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3360
_journal_page_last               3367
_journal_paper_doi               10.1039/b602210c
_journal_year                    2006
_chemical_compound_source        THF
_chemical_formula_moiety         'C58 H86 N4 O6 Sr'
_chemical_formula_sum            'C58 H86 N4 O6 Sr'
_chemical_formula_weight         1022.93
_chemical_melting_point          429.5(15)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.591(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9388(3)
_cell_length_b                   33.5561(10)
_cell_length_c                   16.2284(5)
_cell_measurement_temperature    123(2)
_cell_volume                     5612.0(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        X-Seed
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34805
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         3.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.9056
_exptl_absorpt_correction_T_min  0.8233
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0763
_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)+(0.0684P)²+5.6811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                7102
_reflns_number_total             12813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602210c.txt
_cod_data_source_block           COMPOUND_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '428-431' was changed to '429.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.40486(3) 0.154433(12) 0.81540(2) 0.02665(12) Uani 1 1 d . . .
O1 O 0.5603(3) 0.19894(10) 0.9334(2) 0.0468(8) Uani 1 1 d . . .
O2 O 0.2301(3) 0.11418(10) 0.6975(2) 0.0459(8) Uani 1 1 d . . .
O3 O 0.2266(3) 0.17770(9) 0.8806(2) 0.0434(8) Uani 1 1 d . B .
O4 O 0.5389(10) 0.0450(4) 0.3282(7) 0.297(7) Uani 1 1 d . . .
O5 O -0.2057(8) 0.1801(4) 0.2466(6) 0.189(4) Uani 1 1 d . . .
O6 O -0.0095(7) 0.0263(3) 0.3080(8) 0.206(4) Uani 1 1 d . . .
N1 N 0.4246(3) 0.09253(10) 0.9186(2) 0.0325(8) Uani 1 1 d . . .
N2 N 0.5867(3) 0.09896(10) 0.8578(2) 0.0324(8) Uani 1 1 d . . .
N3 N 0.3352(3) 0.22181(10) 0.7266(2) 0.0349(9) Uani 1 1 d . . .
N4 N 0.4753(3) 0.18163(11) 0.6842(2) 0.0330(8) Uani 1 1 d . . .
C1 C 0.3754(4) 0.06931(13) 0.9737(3) 0.0329(10) Uani 1 1 d . . .
C2 C 0.3768(4) 0.08586(15) 1.0536(3) 0.0442(12) Uani 1 1 d . . .
C3 C 0.3193(5) 0.06528(17) 1.1046(3) 0.0534(14) Uani 1 1 d . . .
H3 H 0.3179 0.0769 1.1577 0.064 Uiso 1 1 calc R . .
C4 C 0.2640(5) 0.02835(17) 1.0802(4) 0.0558(15) Uani 1 1 d . . .
H4 H 0.2257 0.0145 1.1164 0.067 Uiso 1 1 calc R . .
C5 C 0.2650(4) 0.01186(15) 1.0034(4) 0.0495(14) Uani 1 1 d . . .
H5 H 0.2263 -0.0135 0.9864 0.059 Uiso 1 1 calc R . .
C6 C 0.3216(4) 0.03160(13) 0.9492(3) 0.0375(11) Uani 1 1 d . . .
C7 C 0.4396(5) 0.12609(17) 1.0817(3) 0.0598(15) Uani 1 1 d . . .
H7A H 0.4214 0.1351 1.1339 0.090 Uiso 1 1 calc R . .
H7B H 0.4044 0.1454 1.0344 0.090 Uiso 1 1 calc R . .
H7C H 0.5336 0.1238 1.0952 0.090 Uiso 1 1 calc R . .
C8 C 0.3234(5) 0.01223(16) 0.8662(3) 0.0588(14) Uani 1 1 d . . .
H8A H 0.3003 0.0319 0.8189 0.088 Uiso 1 1 calc R . .
H8B H 0.2606 -0.0097 0.8509 0.088 Uiso 1 1 calc R . .
H8C H 0.4104 0.0018 0.8746 0.088 Uiso 1 1 calc R . .
C9 C 0.7127(4) 0.08631(13) 0.8628(3) 0.0350(11) Uani 1 1 d . . .
C10 C 0.7313(4) 0.07145(13) 0.7867(3) 0.0396(11) Uani 1 1 d . . .
C11 C 0.8547(5) 0.05918(15) 0.7906(4) 0.0541(14) Uani 1 1 d . . .
H11 H 0.8678 0.0496 0.7391 0.065 Uiso 1 1 calc R . .
C12 C 0.9574(5) 0.06067(17) 0.8670(5) 0.0637(17) Uani 1 1 d . . .
H12 H 1.0403 0.0515 0.8686 0.076 Uiso 1 1 calc R . .
C13 C 0.9409(4) 0.07533(16) 0.9411(4) 0.0589(16) Uani 1 1 d . . .
H13 H 1.0131 0.0763 0.9938 0.071 Uiso 1 1 calc R . .
C14 C 0.8184(4) 0.08905(14) 0.9408(3) 0.0435(12) Uani 1 1 d . . .
C15 C 0.6170(5) 0.06795(16) 0.7037(3) 0.0511(13) Uani 1 1 d . . .
H15A H 0.5543 0.0490 0.7124 0.077 Uiso 1 1 calc R . .
H15B H 0.6466 0.0585 0.6564 0.077 Uiso 1 1 calc R . .
H15C H 0.5756 0.0941 0.6882 0.077 Uiso 1 1 calc R . .
C16 C 0.8048(5) 0.10648(16) 1.0229(3) 0.0569(14) Uani 1 1 d . . .
H16A H 0.7356 0.1265 1.0072 0.085 Uiso 1 1 calc R . .
H16B H 0.8867 0.1190 1.0578 0.085 Uiso 1 1 calc R . .
H16C H 0.7830 0.0853 1.0571 0.085 Uiso 1 1 calc R . .
C17 C 0.5356(4) 0.08082(13) 0.9107(3) 0.0303(10) Uani 1 1 d . . .
H17 H 0.5798 0.0587 0.9442 0.036 Uiso 1 1 calc R . .
C18 C 0.2695(4) 0.25846(13) 0.7160(3) 0.0339(10) Uani 1 1 d . . .
C19 C 0.1320(4) 0.25823(15) 0.6895(3) 0.0430(12) Uani 1 1 d . . .
C20 C 0.0672(4) 0.29420(16) 0.6849(3) 0.0491(13) Uani 1 1 d . . .
H20 H -0.0247 0.2942 0.6679 0.059 Uiso 1 1 calc R . .
C21 C 0.1327(5) 0.32988(17) 0.7043(3) 0.0513(14) Uani 1 1 d . . .
H21 H 0.0862 0.3541 0.7006 0.062 Uiso 1 1 calc R . .
C22 C 0.2666(5) 0.33015(15) 0.7294(3) 0.0454(12) Uani 1 1 d . . .
H22 H 0.3118 0.3548 0.7425 0.054 Uiso 1 1 calc R . .
C23 C 0.3365(4) 0.29468(14) 0.7357(3) 0.0361(11) Uani 1 1 d . . .
C24 C 0.0597(4) 0.21956(16) 0.6660(4) 0.0555(14) Uani 1 1 d . . .
H24A H -0.0332 0.2243 0.6528 0.083 Uiso 1 1 calc R . .
H24B H 0.0909 0.2010 0.7152 0.083 Uiso 1 1 calc R . .
H24C H 0.0744 0.2081 0.6145 0.083 Uiso 1 1 calc R . .
C25 C 0.4825(4) 0.29568(15) 0.7663(3) 0.0455(12) Uani 1 1 d . . .
H25A H 0.5172 0.2761 0.8131 0.068 Uiso 1 1 calc R . .
H25B H 0.5129 0.3224 0.7884 0.068 Uiso 1 1 calc R . .
H25C H 0.5124 0.2892 0.7173 0.068 Uiso 1 1 calc R . .
C26 C 0.5237(4) 0.17164(13) 0.6162(3) 0.0331(10) Uani 1 1 d . . .
C27 C 0.6585(4) 0.16570(13) 0.6367(3) 0.0385(11) Uani 1 1 d . . .
C28 C 0.7062(5) 0.15357(15) 0.5716(3) 0.0506(13) Uani 1 1 d . . .
H28 H 0.7970 0.1498 0.5854 0.061 Uiso 1 1 calc R . .
C29 C 0.6250(5) 0.14682(17) 0.4873(4) 0.0578(15) Uani 1 1 d . . .
H29 H 0.6593 0.1383 0.4437 0.069 Uiso 1 1 calc R . .
C30 C 0.4932(5) 0.15255(16) 0.4671(3) 0.0554(14) Uani 1 1 d . . .
H30 H 0.4372 0.1481 0.4088 0.066 Uiso 1 1 calc R . .
C31 C 0.4398(4) 0.16479(14) 0.5302(3) 0.0399(11) Uani 1 1 d . . .
C32 C 0.7474(4) 0.17341(16) 0.7278(3) 0.0465(12) Uani 1 1 d . . .
H32A H 0.8370 0.1677 0.7315 0.070 Uiso 1 1 calc R . .
H32B H 0.7233 0.1562 0.7686 0.070 Uiso 1 1 calc R . .
H32C H 0.7404 0.2014 0.7429 0.070 Uiso 1 1 calc R . .
C33 C 0.2941(4) 0.16901(16) 0.5034(3) 0.0510(13) Uani 1 1 d . . .
H33A H 0.2695 0.1967 0.4866 0.077 Uiso 1 1 calc R . .
H33B H 0.2656 0.1616 0.5525 0.077 Uiso 1 1 calc R . .
H33C H 0.2526 0.1514 0.4536 0.077 Uiso 1 1 calc R . .
C34 C 0.4015(4) 0.21351(13) 0.6743(3) 0.0332(10) Uani 1 1 d . . .
H34 H 0.3959 0.2312 0.6275 0.040 Uiso 1 1 calc R . .
C35 C 0.5546(5) 0.22264(19) 1.0054(4) 0.0694(17) Uani 1 1 d . . .
H35A H 0.5141 0.2074 1.0417 0.083 Uiso 1 1 calc R . .
H35B H 0.5030 0.2471 0.9840 0.083 Uiso 1 1 calc R . .
C36 C 0.6876(6) 0.2327(2) 1.0556(4) 0.0782(19) Uani 1 1 d . . .
H36A H 0.7267 0.2121 1.1002 0.094 Uiso 1 1 calc R . .
H36B H 0.6918 0.2587 1.0854 0.094 Uiso 1 1 calc R . .
C37 C 0.7548(6) 0.2347(2) 0.9921(4) 0.082(2) Uani 1 1 d . . .
H37A H 0.8454 0.2253 1.0182 0.098 Uiso 1 1 calc R . .
H37B H 0.7558 0.2624 0.9711 0.098 Uiso 1 1 calc R . .
C38 C 0.6802(4) 0.20811(15) 0.9185(3) 0.0441(12) Uani 1 1 d . . .
H38A H 0.6626 0.2218 0.8617 0.053 Uiso 1 1 calc R . .
H38B H 0.7297 0.1834 0.9183 0.053 Uiso 1 1 calc R . .
C39 C 0.0997(5) 0.1051(2) 0.6899(4) 0.0766(19) Uani 1 1 d . . .
H39A H 0.0511 0.1300 0.6903 0.092 Uiso 1 1 calc R . .
H39B H 0.0979 0.0883 0.7395 0.092 Uiso 1 1 calc R . .
C40 C 0.0414(6) 0.0841(2) 0.6081(5) 0.101(3) Uani 1 1 d . . .
H40A H -0.0131 0.0618 0.6159 0.122 Uiso 1 1 calc R . .
H40B H -0.0136 0.1023 0.5627 0.122 Uiso 1 1 calc R . .
C41 C 0.1446(7) 0.0696(3) 0.5838(6) 0.146(4) Uani 1 1 d . . .
H41A H 0.1351 0.0786 0.5238 0.175 Uiso 1 1 calc R . .
H41B H 0.1447 0.0401 0.5844 0.175 Uiso 1 1 calc R . .
C42 C 0.2687(5) 0.08493(17) 0.6468(4) 0.0610(15) Uani 1 1 d . . .
H42A H 0.3184 0.0632 0.6846 0.073 Uiso 1 1 calc R . .
H42B H 0.3230 0.0971 0.6155 0.073 Uiso 1 1 calc R . .
C43 C 0.2040(5) 0.21736(15) 0.9050(4) 0.0605(15) Uani 1 1 d . . .
H43A H 0.2846 0.2334 0.9202 0.073 Uiso 1 1 calc R A 1
H43B H 0.1361 0.2307 0.8565 0.073 Uiso 1 1 calc R A 1
C44A C 0.1634(16) 0.2130(3) 0.9782(8) 0.056(4) Uani 0.61(2) 1 d P B 1
H44A H 0.1060 0.2354 0.9814 0.067 Uiso 0.61(2) 1 calc PR B 1
H44B H 0.2390 0.2125 1.0329 0.067 Uiso 0.61(2) 1 calc PR B 1
C44B C 0.0847(19) 0.2163(4) 0.9296(14) 0.044(5) Uani 0.39(2) 1 d P B 2
H44C H 0.0057 0.2208 0.8783 0.052 Uiso 0.39(2) 1 calc PR B 2
H44D H 0.0882 0.2363 0.9753 0.052 Uiso 0.39(2) 1 calc PR B 2
C45 C 0.0897(6) 0.17341(19) 0.9648(4) 0.0756(18) Uani 1 1 d . . .
H45A H 0.1109 0.1585 1.0206 0.091 Uiso 1 1 calc R B 1
H45B H -0.0052 0.1778 0.9411 0.091 Uiso 1 1 calc R B 1
C46 C 0.1356(4) 0.15152(15) 0.9009(3) 0.0454(12) Uani 1 1 d . B .
H46A H 0.1786 0.1263 0.9267 0.055 Uiso 1 1 calc R . .
H46B H 0.0618 0.1452 0.8474 0.055 Uiso 1 1 calc R . .
C47 C 0.6473(17) 0.0522(6) 0.3169(9) 0.313(14) Uani 1 1 d . . .
H47A H 0.6783 0.0272 0.2980 0.376 Uiso 1 1 calc R . .
H47B H 0.6317 0.0716 0.2686 0.376 Uiso 1 1 calc R . .
C48 C 0.7325(7) 0.0649(3) 0.3798(7) 0.110(3) Uani 1 1 d . . .
H48A H 0.7202 0.0937 0.3874 0.132 Uiso 1 1 calc R . .
H48B H 0.8185 0.0609 0.3733 0.132 Uiso 1 1 calc R . .
C49 C 0.7231(8) 0.0436(2) 0.4499(6) 0.128(4) Uani 1 1 d . . .
H49A H 0.7470 0.0603 0.5032 0.154 Uiso 1 1 calc R . .
H49B H 0.7806 0.0200 0.4616 0.154 Uiso 1 1 calc R . .
C50 C 0.5860(9) 0.0314(3) 0.4238(6) 0.135(3) Uani 1 1 d . . .
H50A H 0.5398 0.0454 0.4584 0.162 Uiso 1 1 calc R . .
H50B H 0.5769 0.0023 0.4290 0.162 Uiso 1 1 calc R . .
C51 C -0.1569(9) 0.2055(3) 0.3134(6) 0.109(3) Uani 1 1 d . . .
H51A H -0.2283 0.2190 0.3270 0.131 Uiso 1 1 calc R . .
H51B H -0.1036 0.2260 0.2976 0.131 Uiso 1 1 calc R . .
C52 C -0.0712(7) 0.1813(3) 0.3951(6) 0.139(4) Uani 1 1 d . . .
H52A H 0.0200 0.1906 0.4153 0.167 Uiso 1 1 calc R . .
H52B H -0.1059 0.1829 0.4440 0.167 Uiso 1 1 calc R . .
C53 C -0.0832(7) 0.1405(3) 0.3582(6) 0.108(3) Uani 1 1 d . . .
H53A H -0.0015 0.1321 0.3497 0.129 Uiso 1 1 calc R . .
H53B H -0.1053 0.1211 0.3970 0.129 Uiso 1 1 calc R . .
C54 C -0.1895(13) 0.1439(4) 0.2735(9) 0.165(6) Uani 1 1 d . . .
H54A H -0.1694 0.1272 0.2295 0.198 Uiso 1 1 calc R . .
H54B H -0.2709 0.1339 0.2800 0.198 Uiso 1 1 calc R . .
C55 C 0.1012(8) 0.0179(3) 0.3782(4) 0.101(3) Uani 1 1 d . . .
H55A H 0.0861 0.0242 0.4337 0.121 Uiso 1 1 calc R . .
H55B H 0.1219 -0.0108 0.3784 0.121 Uiso 1 1 calc R . .
C56 C 0.2009(10) 0.0396(4) 0.3723(6) 0.179(6) Uani 1 1 d . . .
H56A H 0.2746 0.0216 0.3766 0.215 Uiso 1 1 calc R . .
H56B H 0.2293 0.0584 0.4221 0.215 Uiso 1 1 calc R . .
C57 C 0.1705(8) 0.0602(3) 0.2972(7) 0.136(4) Uani 1 1 d . . .
H57A H 0.2299 0.0531 0.2650 0.164 Uiso 1 1 calc R . .
H57B H 0.1779 0.0892 0.3093 0.164 Uiso 1 1 calc R . .
C58 C 0.0327(11) 0.0495(3) 0.2439(6) 0.130(4) Uani 1 1 d . . .
H58A H -0.0213 0.0736 0.2240 0.156 Uiso 1 1 calc R . .
H58B H 0.0292 0.0331 0.1925 0.156 Uiso 1 1 calc R . .
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 Sr1 O2 174.33(10) . . ?
O1 Sr1 O3 85.53(10) . . ?
O2 Sr1 O3 89.37(10) . . ?
O1 Sr1 N1 95.27(11) . . ?
O2 Sr1 N1 86.62(11) . . ?
O3 Sr1 N1 83.80(10) . . ?
O1 Sr1 N2 87.88(11) . . ?
O2 Sr1 N2 97.47(10) . . ?
O3 Sr1 N2 134.40(10) . . ?
N1 Sr1 N2 51.97(10) . . ?
O1 Sr1 N3 84.67(11) . . ?
O2 Sr1 N3 92.12(11) . . ?
O3 Sr1 N3 81.30(10) . . ?
N1 Sr1 N3 165.06(10) . . ?
N2 Sr1 N3 142.79(11) . . ?
O1 Sr1 N4 95.76(10) . . ?
O2 Sr1 N4 85.85(10) . . ?
O3 Sr1 N4 132.37(10) . . ?
N1 Sr1 N4 142.85(11) . . ?
N2 Sr1 N4 93.17(10) . . ?
N3 Sr1 N4 51.65(11) . . ?
O1 Sr1 C17 90.70(11) . . ?
O2 Sr1 C17 93.30(11) . . ?
O3 Sr1 C17 108.99(10) . . ?
N1 Sr1 C17 26.01(10) . . ?
N2 Sr1 C17 26.00(10) . . ?
N3 Sr1 C17 168.41(11) . . ?
N4 Sr1 C17 118.59(11) . . ?
O1 Sr1 C34 91.17(11) . . ?
O2 Sr1 C34 87.93(11) . . ?
O3 Sr1 C34 106.75(10) . . ?
N1 Sr1 C34 168.07(11) . . ?
N2 Sr1 C34 118.47(11) . . ?
N3 Sr1 C34 25.86(10) . . ?
N4 Sr1 C34 25.83(10) . . ?
C17 Sr1 C34 144.25(11) . . ?
C35 O1 C38 108.0(3) . . ?
C35 O1 Sr1 137.0(3) . . ?
C38 O1 Sr1 114.2(2) . . ?
C39 O2 C42 106.5(4) . . ?
C39 O2 Sr1 130.3(3) . . ?
C42 O2 Sr1 119.7(3) . . ?
C43 O3 C46 107.8(3) . . ?
C43 O3 Sr1 127.3(3) . . ?
C46 O3 Sr1 124.8(3) . . ?
C47 O4 C50 100.8(10) . . ?
C54 O5 C51 110.7(12) . . ?
C55 O6 C58 106.9(7) . . ?
C17 N1 C1 116.8(3) . . ?
C17 N1 Sr1 93.2(2) . . ?
C1 N1 Sr1 150.0(3) . . ?
C17 N2 C9 116.1(3) . . ?
C17 N2 Sr1 92.7(2) . . ?
C9 N2 Sr1 149.2(3) . . ?
C34 N3 C18 118.3(3) . . ?
C34 N3 Sr1 92.9(2) . . ?
C18 N3 Sr1 148.8(3) . . ?
C34 N4 C26 118.1(3) . . ?
C34 N4 Sr1 92.7(3) . . ?
C26 N4 Sr1 145.9(3) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 N1 122.0(4) . . ?
C2 C1 N1 118.3(4) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C7 121.1(5) . . ?
C1 C2 C7 119.7(4) . . ?
C4 C3 C2 121.5(5) . . ?
C5 C4 C3 119.3(5) . . ?
C4 C5 C6 121.4(5) . . ?
C1 C6 C5 118.8(5) . . ?
C1 C6 C8 121.2(4) . . ?
C5 C6 C8 120.0(5) . . ?
C14 C9 C10 119.8(4) . . ?
C14 C9 N2 121.6(4) . . ?
C10 C9 N2 118.6(4) . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 C15 121.3(5) . . ?
C9 C10 C15 119.5(4) . . ?
C12 C11 C10 121.3(5) . . ?
C13 C12 C11 120.1(5) . . ?
C12 C13 C14 121.2(5) . . ?
C9 C14 C13 118.4(5) . . ?
C9 C14 C16 121.8(4) . . ?
C13 C14 C16 119.8(5) . . ?
N2 C17 N1 121.9(4) . . ?
N2 C17 Sr1 61.3(2) . . ?
N1 C17 Sr1 60.8(2) . . ?
C23 C18 N3 121.6(4) . . ?
C23 C18 C19 119.6(4) . . ?
N3 C18 C19 118.6(4) . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 C24 121.5(4) . . ?
C18 C19 C24 119.7(4) . . ?
C21 C20 C19 121.8(4) . . ?
C20 C21 C22 119.4(5) . . ?
C21 C22 C23 121.0(5) . . ?
C18 C23 C22 119.3(4) . . ?
C18 C23 C25 120.7(4) . . ?
C22 C23 C25 119.9(4) . . ?
C31 C26 C27 119.5(4) . . ?
C31 C26 N4 121.4(4) . . ?
C27 C26 N4 118.9(4) . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 C32 121.1(4) . . ?
C26 C27 C32 119.4(4) . . ?
C29 C28 C27 121.5(4) . . ?
C28 C29 C30 119.2(5) . . ?
C29 C30 C31 121.6(5) . . ?
C30 C31 C26 118.7(4) . . ?
C30 C31 C33 118.3(4) . . ?
C26 C31 C33 123.0(4) . . ?
N4 C34 N3 122.7(4) . . ?
N4 C34 Sr1 61.5(2) . . ?
N3 C34 Sr1 61.3(2) . . ?
O1 C35 C36 106.2(4) . . ?
C35 C36 C37 105.2(5) . . ?
C36 C37 C38 105.6(4) . . ?
O1 C38 C37 106.1(4) . . ?
O2 C39 C40 107.8(5) . . ?
C41 C40 C39 106.1(5) . . ?
C40 C41 C42 108.7(6) . . ?
O2 C42 C41 104.8(5) . . ?
C44A C43 O3 105.6(6) . . ?
C44A C43 C44B 38.5(6) . . ?
O3 C43 C44B 107.4(6) . . ?
C43 C44A C45 105.7(7) . . ?
C43 C44B C45 101.3(9) . . ?
C46 C45 C44A 104.0(5) . . ?
C46 C45 C44B 100.4(7) . . ?
C44A C45 C44B 36.3(6) . . ?
O3 C46 C45 106.1(4) . . ?
C48 C47 O4 115.8(10) . . ?
C47 C48 C49 105.3(10) . . ?
C48 C49 C50 104.9(7) . . ?
C49 C50 O4 100.0(7) . . ?
O5 C51 C52 108.6(9) . . ?
C53 C52 C51 100.9(7) . . ?
C54 C53 C52 103.9(8) . . ?
O5 C54 C53 111.5(12) . . ?
C56 C55 O6 109.7(7) . . ?
C55 C56 C57 112.7(8) . . ?
C56 C57 C58 107.0(8) . . ?
O6 C58 C57 102.0(7) . . ?
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 O1 2.571(3) . ?
Sr1 O2 2.586(3) . ?
Sr1 O3 2.630(3) . ?
Sr1 N1 2.631(3) . ?
Sr1 N2 2.642(3) . ?
Sr1 N3 2.652(3) . ?
Sr1 N4 2.657(3) . ?
Sr1 C17 3.009(4) . ?
Sr1 C34 3.020(4) . ?
O1 C35 1.431(6) . ?
O1 C38 1.444(5) . ?
O2 C39 1.422(6) . ?
O2 C42 1.433(6) . ?
O3 C43 1.433(6) . ?
O3 C46 1.446(5) . ?
O4 C47 1.282(14) . ?
O4 C50 1.531(11) . ?
O5 C54 1.282(14) . ?
O5 C51 1.341(11) . ?
O6 C55 1.386(10) . ?
O6 C58 1.491(11) . ?
N1 C17 1.322(5) . ?
N1 C1 1.422(5) . ?
N2 C17 1.321(5) . ?
N2 C9 1.418(5) . ?
N3 C34 1.319(5) . ?
N3 C18 1.405(5) . ?
N4 C34 1.317(5) . ?
N4 C26 1.415(5) . ?
C1 C6 1.396(6) . ?
C1 C2 1.405(6) . ?
C2 C3 1.381(6) . ?
C2 C7 1.514(7) . ?
C3 C4 1.377(7) . ?
C4 C5 1.368(7) . ?
C5 C6 1.401(6) . ?
C6 C8 1.501(7) . ?
C9 C14 1.402(6) . ?
C9 C10 1.409(6) . ?
C10 C11 1.393(6) . ?
C10 C15 1.504(6) . ?
C11 C12 1.367(8) . ?
C12 C13 1.365(8) . ?
C13 C14 1.415(7) . ?
C14 C16 1.509(7) . ?
C18 C23 1.400(6) . ?
C18 C19 1.419(6) . ?
C19 C20 1.389(7) . ?
C19 C24 1.501(7) . ?
C20 C21 1.376(7) . ?
C21 C22 1.383(6) . ?
C22 C23 1.400(6) . ?
C23 C25 1.505(6) . ?
C26 C31 1.408(6) . ?
C26 C27 1.412(6) . ?
C27 C28 1.388(6) . ?
C27 C32 1.494(6) . ?
C28 C29 1.376(7) . ?
C29 C30 1.381(7) . ?
C30 C31 1.400(7) . ?
C31 C33 1.512(6) . ?
C35 C36 1.450(7) . ?
C36 C37 1.456(8) . ?
C37 C38 1.494(7) . ?
C39 C40 1.449(8) . ?
C40 C41 1.403(9) . ?
C41 C42 1.491(8) . ?
C43 C44A 1.408(10) . ?
C43 C44B 1.489(14) . ?
C44A C45 1.532(11) . ?
C44B C45 1.542(16) . ?
C45 C46 1.489(7) . ?
C47 C48 1.206(12) . ?
C48 C49 1.378(10) . ?
C49 C50 1.472(11) . ?
C51 C52 1.568(11) . ?
C52 C53 1.482(11) . ?
C53 C54 1.478(13) . ?
C55 C56 1.341(9) . ?
C56 C57 1.344(10) . ?
C57 C58 1.508(11) . ?
