#------------------------------------------------------------------------------
#$Date: 2021-06-12 07:50:19 +0300 (Sat, 12 Jun 2021) $
#$Revision: 266413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243853.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243853
loop_
_publ_author_name
'Seiss, Maximilian'
'Schmitz, Sebastian'
'Börner, Martin'
'Monakhov, Kirill Yu.'
_publ_section_title
;
 Synthesis and crystal structure of a one-dimensional chain-like
 strontium(II) coordination polymer built of N-methyldiethanolamine
 and isobutyrate ligands
;
_journal_coeditor_code           DJ2022
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              703
_journal_page_last               707
_journal_paper_doi               10.1107/S2056989021005594
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sr (C4 H7 O2)2 (C5 H13 N O2)]'
_chemical_formula_moiety         'C13 H27 N O6 Sr'
_chemical_formula_sum            'C13 H27 N O6 Sr'
_chemical_formula_weight         380.97
_chemical_name_systematic
catena-Poly[[(N-methyldiethanolamine-κ³O,N,O')strontium(II)]-di-μ₂-isobutyrato-κ³O,O':O;κ³O:O,O']
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.295(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1516(2)
_cell_length_b                   19.1921(6)
_cell_length_c                   11.4288(3)
_cell_measurement_reflns_used    16191
_cell_measurement_temperature    180
_cell_measurement_theta_max      70.92
_cell_measurement_theta_min      4.54
_cell_volume                     1764.52(8)
_computing_cell_refinement
;
X-Area Recipe (Stoe, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV (Stoe, 2019)
;
_computing_data_reduction
;
X-Area Integrate (Stoe, 2019)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
X-Area (Stoe, 2019)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15496
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.456
_diffrn_reflns_theta_min         4.547
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.462
_exptl_absorpt_correction_T_max  0.4584
_exptl_absorpt_correction_T_min  0.1781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(XAREA LANA; Stoe, 2019)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+0.1664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                3009
_reflns_number_total             3300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dj2022sup1.cif
_cod_data_source_block           I
_cod_database_code               2243853
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.370
_shelx_estimated_absorpt_t_max   0.590
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr Sr1 0.74277(2) 0.53023(2) 0.46969(2) 0.02003(5) Uani d 1 . .
O O1 1.03404(12) 0.57713(5) 0.53587(9) 0.0276(2) Uani d 1 . .
N N1 0.71783(17) 0.65620(7) 0.33604(12) 0.0315(3) Uani d 1 . .
C C1 1.14299(18) 0.61161(8) 0.60142(13) 0.0248(3) Uani d 1 . .
O O2 1.29545(13) 0.59817(6) 0.60970(11) 0.0350(3) Uani d 1 . .
C C2 1.0907(2) 0.66959(9) 0.67912(16) 0.0333(4) Uani d 1 . .
H H2 0.967393 0.675584 0.660022 0.040 Uiso calc 1 . .
O O3 0.44290(13) 0.51634(6) 0.36832(9) 0.0277(2) Uani d 1 . .
C C3 1.1366(3) 0.64916(12) 0.80933(18) 0.0564(6) Uani d 1 . .
H H3A 1.079880 0.605721 0.823650 0.085 Uiso calc 1 . .
H H3B 1.102401 0.686203 0.859261 0.085 Uiso calc 1 . .
H H3C 1.257147 0.642439 0.828695 0.085 Uiso calc 1 . .
O O4 0.18685(13) 0.48389(7) 0.29816(10) 0.0360(3) Uani d 1 . .
C C4 1.1738(3) 0.73767(10) 0.6536(2) 0.0579(6) Uani d 1 . .
H H4A 1.294585 0.731263 0.665716 0.087 Uiso calc 1 . .
H H4B 1.145448 0.773973 0.707215 0.087 Uiso calc 1 . .
H H4C 1.134732 0.751626 0.571288 0.087 Uiso calc 1 . .
O O5A 0.577(3) 0.6350(9) 0.5311(11) 0.0265(9) Uani d 0.381(3) A 2
H H5A 0.609072 0.636661 0.604661 0.040 Uiso calc 0.381(3) A 2
C C5 0.33403(18) 0.49642(8) 0.28442(13) 0.0248(3) Uani d 1 . .
O O6A 0.882(6) 0.530(3) 0.273(5) 0.0294(17) Uani d 0.381(3) A 2
H H6A 0.964326 0.504679 0.267529 0.044 Uiso calc 0.381(3) A 2
C C6 0.3829(2) 0.48362(10) 0.16298(15) 0.0350(4) Uani d 1 . .
H H6 0.502060 0.497040 0.166344 0.042 Uiso calc 1 . .
C C7 0.2768(3) 0.52822(12) 0.06894(18) 0.0542(6) Uani d 1 . .
H H7A 0.159415 0.515843 0.065063 0.081 Uiso calc 1 . .
H H7B 0.310497 0.519856 -0.008377 0.081 Uiso calc 1 . .
H H7C 0.292495 0.577568 0.089822 0.081 Uiso calc 1 . .
C C8 0.3644(3) 0.40680(11) 0.13232(17) 0.0484(5) Uani d 1 . .
H H8A 0.432387 0.379290 0.194290 0.073 Uiso calc 1 . .
H H8B 0.401459 0.398322 0.056146 0.073 Uiso calc 1 . .
H H8C 0.247570 0.393170 0.126731 0.073 Uiso calc 1 . .
C C9A 0.5616(6) 0.6538(3) 0.2356(5) 0.0484(14) Uani d 0.381(3) A 2
H H9AA 0.462861 0.641832 0.270231 0.073 Uiso calc 0.381(3) A 2
H H9AB 0.578748 0.618626 0.176647 0.073 Uiso calc 0.381(3) A 2
H H9AC 0.545747 0.699558 0.197278 0.073 Uiso calc 0.381(3) A 2
C C10A 0.6919(7) 0.7102(2) 0.4143(5) 0.0447(13) Uani d 0.381(3) A 2
H H10A 0.658994 0.752626 0.367158 0.054 Uiso calc 0.381(3) A 2
H H10B 0.798802 0.720209 0.466068 0.054 Uiso calc 0.381(3) A 2
C C11A 0.5675(15) 0.6966(8) 0.4890(14) 0.0384(12) Uani d 0.381(3) A 2
H H11A 0.581608 0.730392 0.555314 0.046 Uiso calc 0.381(3) A 2
H H11B 0.455628 0.703709 0.442146 0.046 Uiso calc 0.381(3) A 2
C C12A 0.8593(6) 0.6604(2) 0.2824(4) 0.0372(12) Uani d 0.381(3) A 2
H H12A 0.957084 0.667164 0.345023 0.045 Uiso calc 0.381(3) A 2
H H12B 0.849687 0.702121 0.230877 0.045 Uiso calc 0.381(3) A 2
C C13A 0.893(4) 0.5941(18) 0.205(3) 0.0431(8) Uani d 0.381(3) A 2
H H13A 0.809510 0.592742 0.131210 0.052 Uiso calc 0.381(3) A 2
H H13B 1.004460 0.597745 0.181722 0.052 Uiso calc 0.381(3) A 2
O O6 0.866(3) 0.5342(16) 0.268(3) 0.0294(17) Uani d 0.619(3) A 1
H H6B 0.960128 0.517184 0.294366 0.044 Uiso calc 0.619(3) A 1
O O5 0.5875(15) 0.6406(5) 0.5558(6) 0.0265(9) Uani d 0.619(3) A 1
H H5 0.505903 0.619209 0.574990 0.040 Uiso calc 0.619(3) A 1
C C9 0.8519(4) 0.70964(15) 0.3830(3) 0.0411(7) Uani d 0.619(3) A 1
H H9A 0.961638 0.690803 0.376032 0.062 Uiso calc 0.619(3) A 1
H H9B 0.846963 0.719638 0.466490 0.062 Uiso calc 0.619(3) A 1
H H9C 0.832910 0.752678 0.336686 0.062 Uiso calc 0.619(3) A 1
C C11 0.5250(7) 0.6997(5) 0.4694(8) 0.0384(12) Uani d 0.619(3) A 1
H H11C 0.403861 0.705598 0.467052 0.046 Uiso calc 0.619(3) A 1
H H11D 0.580042 0.743736 0.498683 0.046 Uiso calc 0.619(3) A 1
C C12 0.7389(4) 0.63928(16) 0.2165(2) 0.0404(8) Uani d 0.619(3) A 1
H H12C 0.747000 0.683090 0.172108 0.048 Uiso calc 0.619(3) A 1
H H12D 0.639044 0.613961 0.177495 0.048 Uiso calc 0.619(3) A 1
C C13 0.887(2) 0.5965(11) 0.2096(17) 0.0431(8) Uani d 0.619(3) A 1
H H13C 0.896781 0.587366 0.125768 0.052 Uiso calc 0.619(3) A 1
H H13D 0.988442 0.620832 0.247982 0.052 Uiso calc 0.619(3) A 1
C C10 0.5591(3) 0.68558(14) 0.3441(3) 0.0372(7) Uani d 0.619(3) A 1
H H10C 0.472220 0.653633 0.304369 0.045 Uiso calc 0.619(3) A 1
H H10D 0.548179 0.730028 0.299556 0.045 Uiso calc 0.619(3) A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Sr1 O1 . 3_766 71.51(4) ?
O1 Sr1 N1 . . 80.86(4) ?
O1 Sr1 N1 3_766 . 127.74(4) ?
O1 Sr1 O2 . 3_766 119.26(3) ?
O1 Sr1 O3 . . 163.08(4) ?
O1 Sr1 O3 . 3_666 120.63(3) ?
O1 Sr1 O4 . 3_666 72.27(3) ?
O1 Sr1 O5A . . 98.5(4) ?
O1 Sr1 C5 3_766 3_666 97.57(4) ?
O1 Sr1 C5 . 3_666 96.16(4) ?
O1 Sr1 O6A . . 75.4(11) ?
O1 Sr1 O6 . . 77.3(6) ?
O1 Sr1 O5 . . 94.8(2) ?
N1 Sr1 C5 . 3_666 129.42(4) ?
O2 Sr1 O1 3_766 3_766 48.14(3) ?
O2 Sr1 N1 3_766 . 128.06(4) ?
O2 Sr1 O3 3_766 3_666 83.06(4) ?
O2 Sr1 O4 3_766 3_666 104.22(4) ?
O2 Sr1 C5 3_766 3_666 97.57(4) ?
O2 Sr1 O6A 3_766 . 75.6(12) ?
O2 Sr1 O6 3_766 . 76.6(7) ?
O2 Sr1 O5 3_766 . 144.7(2) ?
O3 Sr1 O1 . 3_766 120.02(3) ?
O3 Sr1 O1 3_666 3_766 102.22(3) ?
O3 Sr1 N1 . . 82.22(4) ?
O3 Sr1 N1 3_666 . 130.04(4) ?
O3 Sr1 O2 . 3_766 72.11(3) ?
O3 Sr1 O3 . 3_666 71.14(4) ?
O3 Sr1 O4 . 3_666 118.97(3) ?
O3 Sr1 O5A . . 72.5(4) ?
O3 Sr1 C5 . 3_666 94.46(4) ?
O3 Sr1 C5 3_666 3_666 24.58(4) ?
O3 Sr1 O6A . . 97.1(10) ?
O3 Sr1 O6 . . 94.5(6) ?
O3 Sr1 O5 3_666 . 70.7(2) ?
O3 Sr1 O5 . . 77.2(2) ?
O4 Sr1 O1 3_666 3_766 84.80(3) ?
O4 Sr1 N1 3_666 . 127.72(4) ?
O4 Sr1 O3 3_666 3_666 48.46(3) ?
O4 Sr1 C5 3_666 3_666 24.52(4) ?
O4 Sr1 O6A 3_666 . 142.4(9) ?
O4 Sr1 O6 3_666 . 145.4(6) ?
O4 Sr1 O5 3_666 . 75.82(16) ?
O5A Sr1 N1 . . 59.3(4) ?
O5A Sr1 C5 . 3_666 71.5(4) ?
O5A Sr1 O6A . . 122.7(11) ?
O6A Sr1 N1 . . 63.5(10) ?
O6A Sr1 C5 . 3_666 164.0(9) ?
O6 Sr1 O1 . 3_766 70.0(6) ?
O6 Sr1 N1 . . 61.0(6) ?
O6 Sr1 O3 . 3_666 158.1(7) ?
O6 Sr1 C5 . 3_666 167.2(5) ?
O6 Sr1 O5 . . 123.5(7) ?
O5 Sr1 O1 . 3_766 159.08(16) ?
O5 Sr1 N1 . . 62.5(2) ?
O5 Sr1 C5 . 3_666 67.5(2) ?
Sr1 O1 Sr1 . 3_766 108.50(4) y
Sr1 O1 Sr1 . 3_666 108.84(5) y
C1 O1 Sr1 . . 154.61(10) ?
C1 O1 Sr1 . 3_766 90.10(9) ?
C9A N1 Sr1 . . 110.3(2) ?
C10A N1 Sr1 . . 106.8(2) ?
C10A N1 C9A . . 107.4(3) ?
C12A N1 Sr1 . . 106.99(19) ?
C12A N1 C9A . . 108.1(3) ?
C12A N1 C10A . . 117.2(3) ?
C9 N1 Sr1 . . 113.27(13) ?
C12 N1 Sr1 . . 107.93(14) ?
C12 N1 C9 . . 107.2(2) ?
C10 N1 Sr1 . . 106.71(13) ?
C10 N1 C9 . . 108.39(19) ?
C10 N1 C12 . . 113.45(19) ?
O1 C1 Sr1 . 3_766 65.45(8) ?
O1 C1 O2 . . 122.18(14) ?
O1 C1 C2 . . 119.64(13) ?
O2 C1 Sr1 . 3_766 59.55(8) ?
O2 C1 C2 . . 118.10(13) ?
C2 C1 Sr1 . 3_766 159.64(11) ?
C1 O2 Sr1 . 3_766 96.07(9) ?
C1 C2 H2 . . 108.8 ?
C3 C2 C1 . . 109.41(14) ?
C3 C2 H2 . . 108.8 ?
C4 C2 C1 . . 109.84(15) ?
C4 C2 H2 . . 108.8 ?
C4 C2 C3 . . 111.17(17) ?
Sr1 O3 Sr1 . 3_666 108.86(4) ?
C5 O3 Sr1 . 3_666 91.00(9) ?
C5 O3 Sr1 . . 152.58(10) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3B . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C5 O4 Sr1 . 3_666 95.07(9) ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Sr1 O5A H5A . . 102.1 ?
C11A O5A Sr1 . . 128.5(14) ?
C11A O5A H5A . . 109.5 ?
O3 C5 Sr1 . 3_666 64.42(8) ?
O3 C5 O4 . . 122.22(14) ?
O3 C5 C6 . . 119.20(14) ?
O4 C5 Sr1 . 3_666 60.41(8) ?
O4 C5 C6 . . 118.51(13) ?
C6 C5 Sr1 . 3_666 160.72(11) ?
Sr1 O6A H6A . . 120.7 ?
C13A O6A Sr1 . . 121(3) ?
C13A O6A H6A . . 109.5 ?
C5 C6 H6 . . 108.6 ?
C5 C6 C7 . . 110.42(15) ?
C7 C6 H6 . . 108.6 ?
C8 C6 C5 . . 109.65(15) ?
C8 C6 H6 . . 108.6 ?
C8 C6 C7 . . 110.99(16) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C9A H9AA . . 109.5 ?
N1 C9A H9AB . . 109.5 ?
N1 C9A H9AC . . 109.5 ?
H9AA C9A H9AB . . 109.5 ?
H9AA C9A H9AC . . 109.5 ?
H9AB C9A H9AC . . 109.5 ?
N1 C10A H10A . . 108.4 ?
N1 C10A H10B . . 108.4 ?
N1 C10A C11A . . 115.7(8) ?
H10A C10A H10B . . 107.4 ?
C11A C10A H10A . . 108.4 ?
C11A C10A H10B . . 108.4 ?
O5A C11A C10A . . 112.5(14) ?
O5A C11A H11A . . 109.1 ?
O5A C11A H11B . . 109.1 ?
C10A C11A H11A . . 109.1 ?
C10A C11A H11B . . 109.1 ?
H11A C11A H11B . . 107.8 ?
N1 C12A H12A . . 108.5 ?
N1 C12A H12B . . 108.5 ?
N1 C12A C13A . . 115.2(12) ?
H12A C12A H12B . . 107.5 ?
C13A C12A H12A . . 108.5 ?
C13A C12A H12B . . 108.5 ?
O6A C13A C12A . . 110(3) ?
O6A C13A H13A . . 109.7 ?
O6A C13A H13B . . 109.7 ?
C12A C13A H13A . . 109.7 ?
C12A C13A H13B . . 109.7 ?
H13A C13A H13B . . 108.2 ?
Sr1 O6 H6B . . 97.5 ?
C13 O6 Sr1 . . 122(2) ?
C13 O6 H6B . . 109.5 ?
Sr1 O5 H5 . . 98.5 ?
C11 O5 Sr1 . . 117.7(5) ?
C11 O5 H5 . . 109.5 ?
N1 C9 H9A . . 109.5 ?
N1 C9 H9B . . 109.5 ?
N1 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O5 C11 H11C . . 109.1 ?
O5 C11 H11D . . 109.1 ?
H11C C11 H11D . . 107.9 ?
C10 C11 O5 . . 112.4(6) ?
C10 C11 H11C . . 109.1 ?
C10 C11 H11D . . 109.1 ?
N1 C12 H12C . . 108.8 ?
N1 C12 H12D . . 108.8 ?
N1 C12 C13 . . 113.6(8) ?
H12C C12 H12D . . 107.7 ?
C13 C12 H12C . . 108.8 ?
C13 C12 H12D . . 108.8 ?
O6 C13 C12 . . 106.9(17) ?
O6 C13 H13C . . 110.3 ?
O6 C13 H13D . . 110.3 ?
C12 C13 H13C . . 110.3 ?
C12 C13 H13D . . 110.3 ?
H13C C13 H13D . . 108.6 ?
N1 C10 C11 . . 115.8(3) ?
N1 C10 H10C . . 108.3 ?
N1 C10 H10D . . 108.3 ?
C11 C10 H10C . . 108.3 ?
C11 C10 H10D . . 108.3 ?
H10C C10 H10D . . 107.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O1 3_766 2.7563(10) y
Sr1 O3 3_666 2.7244(11) y
Sr1 O1 . 2.5377(10) y
Sr1 O3 . 2.5444(10) y
Sr1 O2 3_766 2.6270(11) y
Sr1 O4 3_666 2.6364(11) y
Sr1 O5 . 2.731(11) y
Sr1 O6 . 2.66(3) y
Sr1 N1 . 2.8495(13) y
Sr1 Sr1 3_766 4.2981(3) y
Sr1 Sr1 3_666 4.2868(3) y
Sr1 O5A . 2.58(2) ?
Sr1 C5 3_666 3.0199(15) ?
Sr1 O6A . 2.68(6) ?
O1 C1 . 1.2541(18) ?
N1 C9A . 1.571(5) ?
N1 C10A . 1.407(5) ?
N1 C12A . 1.393(5) ?
N1 C9 . 1.531(3) ?
N1 C12 . 1.441(3) ?
N1 C10 . 1.428(3) ?
C1 O2 . 1.2578(19) ?
C1 C2 . 1.527(2) ?
C2 H2 . 1.0000 ?
C2 C3 . 1.526(3) ?
C2 C4 . 1.521(3) ?
O3 C5 . 1.2563(18) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
O4 C5 . 1.2581(19) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
O5A H5A . 0.8400 ?
O5A C11A . 1.27(2) ?
C5 C6 . 1.524(2) ?
O6A H6A . 0.8400 ?
O6A C13A . 1.46(6) ?
C6 H6 . 1.0000 ?
C6 C7 . 1.528(3) ?
C6 C8 . 1.517(3) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9A H9AA . 0.9800 ?
C9A H9AB . 0.9800 ?
C9A H9AC . 0.9800 ?
C10A H10A . 0.9900 ?
C10A H10B . 0.9900 ?
C10A C11A . 1.450(16) ?
C11A H11A . 0.9900 ?
C11A H11B . 0.9900 ?
C12A H12A . 0.9900 ?
C12A H12B . 0.9900 ?
C12A C13A . 1.60(3) ?
C13A H13A . 0.9900 ?
C13A H13B . 0.9900 ?
O6 H6B . 0.8400 ?
O6 C13 . 1.39(4) ?
O5 H5 . 0.8400 ?
O5 C11 . 1.537(12) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C11 H11C . 0.9900 ?
C11 H11D . 0.9900 ?
C11 C10 . 1.526(10) ?
C12 H12C . 0.9900 ?
C12 H12D . 0.9900 ?
C12 C13 . 1.471(18) ?
C13 H13C . 0.9900 ?
C13 H13D . 0.9900 ?
C10 H10C . 0.9900 ?
C10 H10D . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6A H6A O4 1_655 0.84 1.83 2.61(5) 152.9 yes
O6 H6B O4 1_655 0.84 1.95 2.75(3) 159.9 yes
O5 H5 O2 1_455 0.84 1.87 2.680(12) 162.7 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Sr1 O1 C1 Sr1 . . . 3_766 138.0(2) ?
Sr1 O1 C1 O2 3_766 . . . 18.98(15) ?
Sr1 O1 C1 O2 . . . . 157.02(16) ?
Sr1 O1 C1 C2 3_766 . . . -157.82(13) ?
Sr1 O1 C1 C2 . . . . -19.8(3) ?
Sr1 N1 C10A C11A . . . . -46.2(7) ?
Sr1 N1 C12A C13A . . . . 54.3(13) ?
Sr1 N1 C12 C13 . . . . -50.4(9) ?
Sr1 N1 C10 C11 . . . . 57.0(5) ?
Sr1 C1 C2 C3 3_766 . . . 13.9(4) ?
Sr1 C1 C2 C4 3_766 . . . 136.2(3) ?
Sr1 O3 C5 Sr1 . . . 3_666 137.4(2) ?
Sr1 O3 C5 O4 3_666 . . . 18.43(16) ?
Sr1 O3 C5 O4 . . . . 155.79(15) ?
Sr1 O3 C5 C6 3_666 . . . -158.64(13) ?
Sr1 O3 C5 C6 . . . . -21.3(3) ?
Sr1 O4 C5 O3 3_666 . . . -19.14(16) ?
Sr1 O4 C5 C6 3_666 . . . 157.94(13) ?
Sr1 O5A C11A C10A . . . . -12.8(19) ?
Sr1 C5 C6 C7 3_666 . . . 141.2(3) ?
Sr1 C5 C6 C8 3_666 . . . 18.6(4) ?
Sr1 O6A C13A C12A . . . . 15(4) ?
Sr1 O6 C13 C12 . . . . -41(2) ?
Sr1 O5 C11 C10 . . . . 1.0(9) ?
O1 C1 O2 Sr1 . . . 3_766 -20.07(16) ?
O1 C1 C2 C3 . . . . 113.07(18) ?
O1 C1 C2 C4 . . . . -124.64(17) ?
N1 C10A C11A O5A . . . . 42.3(14) ?
N1 C12A C13A O6A . . . . -49(3) ?
N1 C12 C13 O6 . . . . 61.3(18) ?
O2 C1 C2 C3 . . . . -63.9(2) ?
O2 C1 C2 C4 . . . . 58.4(2) ?
C2 C1 O2 Sr1 . . . 3_766 156.78(12) ?
O3 C5 C6 C7 . . . . -123.02(18) ?
O3 C5 C6 C8 . . . . 114.37(17) ?
O4 C5 C6 C7 . . . . 59.8(2) ?
O4 C5 C6 C8 . . . . -62.8(2) ?
C9A N1 C10A C11A . . . . 72.0(7) ?
C9A N1 C12A C13A . . . . -64.4(13) ?
C10A N1 C12A C13A . . . . 174.1(13) ?
C12A N1 C10A C11A . . . . -166.1(6) ?
O5 C11 C10 N1 . . . . -41.3(8) ?
C9 N1 C12 C13 . . . . 72.0(9) ?
C9 N1 C10 C11 . . . . -65.3(5) ?
C12 N1 C10 C11 . . . . 175.7(5) ?
C10 N1 C12 C13 . . . . -168.4(9) ?

_cod_database_fobs_code 2243853
