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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/75/7117548.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_7117548
loop_
_publ_author_name
'L. H. Blair'
'A. Colakel'
'R. M. Vrcelj'
'I. Sinclair'
'S. J. Coles'
_publ_section_title
;
 Metal-organic fireworks: MOFs as integrated structural scaffolds for
 pyrotechnic materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              12185
_journal_paper_doi               10.1039/C5cc04174K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C8 H2 F4 N O8 Sr, C5 H6 N'
_chemical_formula_sum            'C13 H8 F4 N2 O8 Sr'
_chemical_formula_weight         483.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-01-30 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                101.118(6)
_cell_angle_beta                 93.830(5)
_cell_angle_gamma                110.526(6)
_cell_formula_units_Z            2
_cell_length_a                   7.3008(5)
_cell_length_b                   9.1264(5)
_cell_length_c                   13.1904(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     798.95(10)
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
scan:
    Number of images: 100
               Slice: -27.0000 - 73.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 30.0000
                 XTD: 44.9964
              2theta: -16.9437
scan:
    Number of images: 91
               Slice: -69.0000 - 22.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -90.0000
                 XTD: 44.9964
              2theta: -16.9437
scan:
    Number of images: 88
               Slice: -66.0000 - 22.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 90.0000
                 XTD: 44.9964
              2theta: -16.9437
scan:
    Number of images: 69
               Slice: -81.0000 - -12.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 90.0000
                 XTD: 44.9964
              2theta: -16.9437
scan:
    Number of images: 15
               Slice: -41.0000 - -26.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: -120.0000
                 XTD: 44.9964
              2theta: -16.9437
scan:
    Number of images: 180
               Slice: -107.0000 - 73.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: -90.0000
                 XTD: 44.9964
              2theta: -16.9437
scan:
    Number of images: 17
               Slice: -50.0000 - -33.0000
         Image width: 1.0000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 60.0000
                 XTD: 44.9964
              2theta: -16.9437
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.142122
_diffrn_orient_matrix_UB_12      0.039598
_diffrn_orient_matrix_UB_13      0.009592
_diffrn_orient_matrix_UB_21      0.012291
_diffrn_orient_matrix_UB_22      0.113319
_diffrn_orient_matrix_UB_23      0.038359
_diffrn_orient_matrix_UB_31      0.008878
_diffrn_orient_matrix_UB_32      -0.007910
_diffrn_orient_matrix_UB_33      0.077192
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10036
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         3.012
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_description       Block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.667
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1149P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3403
_reflns_number_total             3656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04174k2.cif
_cod_data_source_block           sr_isofbdc_2
_cod_original_cell_volume        798.95(9)
_cod_database_code               7117548
_shelxl_version_number           2013-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N101(H101), C101(H10A), C102(H102), C103(H103), C104(H104), C105(H105)
;
_olex2_date_sample_data_collection 06/07/2014
_olex2_submission_original_sample_id '2014lhb067, lhb4_067_05'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.72286(4) 0.39605(3) 0.04057(2) 0.01680(15) Uani 1 1 d . . . . .
F1 F 0.1311(3) 0.4485(2) 0.32275(16) 0.0251(5) Uani 1 1 d . . . . .
F2 F 0.0069(3) 0.2196(3) 0.43296(17) 0.0268(5) Uani 1 1 d . . . . .
F3 F -0.0343(3) -0.0853(3) 0.34890(18) 0.0270(5) Uani 1 1 d . . . . .
F4 F 0.1930(3) 0.0679(3) 0.04424(16) 0.0224(4) Uani 1 1 d . . . . .
O1 O 0.3901(3) 0.4319(3) 0.08724(19) 0.0197(5) Uani 1 1 d . . . . .
O1W O 0.4348(4) 0.1955(3) -0.10444(19) 0.0202(5) Uani 1 1 d . . . . .
H1WA H 0.3319 0.2229 -0.1012 0.030 Uiso 1 1 d GR . . . .
H1WB H 0.4039 0.0984 -0.0945 0.030 Uiso 1 1 d GR . . . .
O2 O 0.0876(4) 0.4362(3) 0.0910(2) 0.0217(5) Uani 1 1 d . . . . .
O3 O -0.1290(4) -0.2969(3) 0.13589(19) 0.0211(5) Uani 1 1 d . . . . .
O4 O 0.1881(4) -0.2152(3) 0.1068(2) 0.0279(6) Uani 1 1 d . . . . .
O11 O 0.6512(4) 0.1369(3) 0.1230(2) 0.0252(6) Uani 1 1 d . . . . .
O12 O 0.6774(4) 0.3512(3) 0.2379(2) 0.0281(6) Uani 1 1 d . . . . .
O13 O 0.5952(5) 0.1207(4) 0.2815(2) 0.0294(6) Uani 1 1 d . . . . .
N11 N 0.6404(5) 0.2020(4) 0.2154(2) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.2211(5) 0.3880(4) 0.1147(3) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.1668(5) 0.2624(4) 0.1800(3) 0.0189(7) Uani 1 1 d . . . . .
C3 C 0.1154(5) 0.2981(4) 0.2785(3) 0.0200(7) Uani 1 1 d . . . . .
C4 C 0.0503(5) 0.1816(4) 0.3351(3) 0.0203(7) Uani 1 1 d . . . . .
C5 C 0.0285(5) 0.0250(4) 0.2909(3) 0.0210(7) Uani 1 1 d . . . . .
C6 C 0.0735(5) -0.0199(4) 0.1922(3) 0.0191(7) Uani 1 1 d . . . . .
C7 C 0.0429(5) -0.1932(4) 0.1411(3) 0.0200(7) Uani 1 1 d . . . . .
C8 C 0.1457(5) 0.1044(4) 0.1401(3) 0.0189(7) Uani 1 1 d . . . . .
N101 N 0.4763(5) 0.7537(4) 0.2934(3) 0.0255(7) Uani 1 1 d . . . . .
H101 H 0.4718 0.7666 0.2290 0.031 Uiso 1 1 calc R . . . .
C101 C 0.5808(6) 0.6693(5) 0.3225(3) 0.0266(8) Uani 1 1 d . . . . .
H10A H 0.6475 0.6243 0.2736 0.032 Uiso 1 1 calc R . . . .
C102 C 0.5912(6) 0.6481(5) 0.4226(3) 0.0320(9) Uani 1 1 d . . . . .
H102 H 0.6654 0.5892 0.4439 0.038 Uiso 1 1 calc R . . . .
C103 C 0.4913(7) 0.7146(5) 0.4925(3) 0.0315(9) Uani 1 1 d . . . . .
H103 H 0.4975 0.7017 0.5623 0.038 Uiso 1 1 calc R . . . .
C104 C 0.3827(6) 0.7993(5) 0.4606(3) 0.0305(8) Uani 1 1 d . . . . .
H104 H 0.3122 0.8435 0.5075 0.037 Uiso 1 1 calc R . . . .
C105 C 0.3790(6) 0.8185(5) 0.3594(3) 0.0279(8) Uani 1 1 d . . . . .
H105 H 0.3071 0.8779 0.3365 0.034 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'
F F 0.0171 0.0103 '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
Sr1 Sr1 Sr1 116.023(12) 2_765 2_665
O1 Sr1 Sr1 33.85(5) 2_665 2_665
O1 Sr1 Sr1 35.62(5) . 2_665
O1 Sr1 Sr1 146.95(5) . 2_765
O1 Sr1 Sr1 84.48(5) 2_665 2_765
O1 Sr1 O1 69.47(8) . 2_665
O1 Sr1 O2 116.74(7) . 2_665
O1 Sr1 O11 93.04(8) . .
O1 Sr1 O12 71.70(8) . .
O1 Sr1 C1 24.29(8) 2_665 2_665
O1 Sr1 C1 93.03(8) . 2_665
O1W Sr1 Sr1 119.04(5) . 2_765
O1W Sr1 Sr1 67.45(5) . 2_665
O1W Sr1 O1 71.10(7) . 2_665
O1W Sr1 O1 72.17(8) . .
O1W Sr1 O2 94.02(7) . 2_665
O1W Sr1 O3 139.71(7) . 1_665
O1W Sr1 O11 82.93(8) . .
O1W Sr1 O12 114.39(8) . .
O1W Sr1 C1 83.30(8) . 2_665
O2 Sr1 Sr1 81.53(5) 2_665 2_665
O2 Sr1 Sr1 148.86(5) 1_655 2_665
O2 Sr1 Sr1 38.82(5) 1_655 2_765
O2 Sr1 Sr1 37.26(5) 2_665 2_765
O2 Sr1 O1 122.45(7) 1_655 2_665
O2 Sr1 O1 151.39(8) 1_655 .
O2 Sr1 O1 48.15(7) 2_665 2_665
O2 Sr1 O1W 134.88(8) 1_655 .
O2 Sr1 O2 76.08(8) 1_655 2_665
O2 Sr1 O3 79.23(8) 1_655 1_665
O2 Sr1 O11 147.68(8) 2_665 .
O2 Sr1 O11 83.42(8) 1_655 .
O2 Sr1 O12 85.58(8) 1_655 .
O2 Sr1 O12 151.36(9) 2_665 .
O2 Sr1 C1 98.80(8) 1_655 2_665
O2 Sr1 C1 23.94(8) 2_665 2_665
O3 Sr1 Sr1 73.23(5) 1_665 2_665
O3 Sr1 Sr1 71.21(5) 1_665 2_765
O3 Sr1 O1 81.18(8) 1_665 .
O3 Sr1 O1 71.50(7) 1_665 2_665
O3 Sr1 O2 71.43(8) 1_665 2_665
O3 Sr1 O11 129.02(8) 1_665 .
O3 Sr1 O12 83.78(8) 1_665 .
O3 Sr1 C1 68.25(8) 1_665 2_665
O4 Sr1 Sr1 65.36(6) 2_655 2_765
O4 Sr1 Sr1 118.52(6) 2_655 2_665
O4 Sr1 O1 95.35(8) 2_655 2_665
O4 Sr1 O1 134.85(8) 2_655 .
O4 Sr1 O1W 62.68(8) 2_655 .
O4 Sr1 O2 72.85(9) 2_655 1_655
O4 Sr1 O2 68.86(8) 2_655 2_665
O4 Sr1 O3 135.65(8) 2_655 1_665
O4 Sr1 O11 81.43(8) 2_655 .
O4 Sr1 O12 126.47(8) 2_655 .
O4 Sr1 C1 82.61(9) 2_655 2_665
O11 Sr1 Sr1 125.49(6) . 2_665
O11 Sr1 Sr1 118.31(6) . 2_765
O11 Sr1 O1 151.97(8) . 2_665
O11 Sr1 O12 47.16(8) . .
O11 Sr1 C1 162.45(9) . 2_665
O12 Sr1 Sr1 121.25(6) . 2_765
O12 Sr1 Sr1 105.29(6) . 2_665
O12 Sr1 O1 136.40(8) . 2_665
O12 Sr1 C1 150.11(9) . 2_665
C1 Sr1 Sr1 57.63(7) 2_665 2_665
C1 Sr1 Sr1 60.34(7) 2_665 2_765
Sr1 O1 Sr1 110.53(8) . 2_665
C1 O1 Sr1 154.7(2) . .
C1 O1 Sr1 90.31(19) . 2_665
Sr1 O1W H1WA 109.4 . .
Sr1 O1W H1WB 109.3 . .
H1WA O1W H1WB 109.4 . .
Sr1 O2 Sr1 103.92(8) 1_455 2_665
C1 O2 Sr1 152.9(2) . 1_455
C1 O2 Sr1 95.7(2) . 2_665
C7 O3 Sr1 129.6(2) . 1_445
C7 O4 Sr1 141.3(2) . 2_655
N11 O11 Sr1 98.1(2) . .
N11 O12 Sr1 96.3(2) . .
O12 N11 O11 118.2(3) . .
O13 N11 O11 120.7(3) . .
O13 N11 O12 121.1(3) . .
O1 C1 Sr1 65.40(17) . 2_665
O1 C1 C2 119.3(3) . .
O2 C1 Sr1 60.35(17) . 2_665
O2 C1 O1 125.4(3) . .
O2 C1 C2 115.3(3) . .
C2 C1 Sr1 171.4(2) . 2_665
C3 C2 C1 120.7(3) . .
C3 C2 C8 117.0(3) . .
C8 C2 C1 121.9(3) . .
F1 C3 C2 120.8(3) . .
F1 C3 C4 117.9(3) . .
C4 C3 C2 121.3(3) . .
F2 C4 C3 120.6(3) . .
F2 C4 C5 120.1(3) . .
C5 C4 C3 119.3(3) . .
F3 C5 C4 117.6(3) . .
F3 C5 C6 119.8(3) . .
C4 C5 C6 122.6(3) . .
C5 C6 C7 123.0(3) . .
C5 C6 C8 115.6(3) . .
C8 C6 C7 121.4(3) . .
O3 C7 C6 116.1(3) . .
O4 C7 O3 127.7(3) . .
O4 C7 C6 116.1(3) . .
F4 C8 C2 117.6(3) . .
F4 C8 C6 118.2(3) . .
C2 C8 C6 124.2(3) . .
C101 N101 H101 119.0 . .
C105 N101 H101 119.0 . .
C105 N101 C101 122.0(3) . .
N101 C101 H10A 119.9 . .
N101 C101 C102 120.2(4) . .
C102 C101 H10A 119.9 . .
C101 C102 H102 120.6 . .
C101 C102 C103 118.7(4) . .
C103 C102 H102 120.6 . .
C102 C103 H103 119.9 . .
C104 C103 C102 120.1(4) . .
C104 C103 H103 119.9 . .
C103 C104 H104 120.6 . .
C105 C104 C103 118.7(4) . .
C105 C104 H104 120.6 . .
N101 C105 C104 120.2(4) . .
N101 C105 H105 119.9 . .
C104 C105 H105 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 Sr1 4.1351(6) 2_765
Sr1 Sr1 4.4702(6) 2_665
Sr1 O1 2.780(2) 2_665
Sr1 O1 2.659(2) .
Sr1 O1W 2.616(3) .
Sr1 O2 2.579(2) 1_655
Sr1 O2 2.671(2) 2_665
Sr1 O3 2.634(3) 1_665
Sr1 O4 2.572(3) 2_655
Sr1 O11 2.692(2) .
Sr1 O12 2.736(3) .
Sr1 C1 3.058(3) 2_665
F1 C3 1.345(4) .
F2 C4 1.358(4) .
F3 C5 1.353(4) .
F4 C8 1.344(4) .
O1 Sr1 2.780(2) 2_665
O1 C1 1.258(4) .
O1W H1WA 0.8724 .
O1W H1WB 0.8728 .
O2 Sr1 2.579(2) 1_455
O2 Sr1 2.671(2) 2_665
O2 C1 1.247(4) .
O3 Sr1 2.634(3) 1_445
O3 C7 1.267(4) .
O4 Sr1 2.572(3) 2_655
O4 C7 1.243(4) .
O11 N11 1.270(4) .
O12 N11 1.261(4) .
O13 N11 1.239(4) .
C1 Sr1 3.058(3) 2_665
C1 C2 1.524(4) .
C2 C3 1.386(5) .
C2 C8 1.386(5) .
C3 C4 1.384(4) .
C4 C5 1.383(5) .
C5 C6 1.384(5) .
C6 C7 1.526(5) .
C6 C8 1.403(4) .
N101 H101 0.8800 .
N101 C101 1.345(5) .
N101 C105 1.339(5) .
C101 H10A 0.9500 .
C101 C102 1.372(5) .
C102 H102 0.9500 .
C102 C103 1.391(6) .
C103 H103 0.9500 .
C103 C104 1.384(6) .
C104 H104 0.9500 .
C104 C105 1.379(6) .
C105 H105 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O3 0.87 1.89 2.736(3) 161.6 2
O1W H1WB O11 0.87 1.99 2.831(4) 160.2 2_655
N101 H101 O1W 0.88 1.87 2.702(4) 157.6 2_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Sr1 O1 C1 Sr1 -146.2(5) . . . 2_665
Sr1 O1 C1 O2 -6.5(4) 2_665 . . .
Sr1 O1 C1 O2 -152.7(3) . . . .
Sr1 O1 C1 C2 171.8(3) 2_665 . . .
Sr1 O1 C1 C2 25.7(7) . . . .
Sr1 O2 C1 Sr1 136.6(5) 1_455 . . 2_665
Sr1 O2 C1 O1 143.4(4) 1_455 . . .
Sr1 O2 C1 O1 6.9(4) 2_665 . . .
Sr1 O2 C1 C2 -35.0(7) 1_455 . . .
Sr1 O2 C1 C2 -171.6(3) 2_665 . . .
Sr1 O3 C7 O4 -4.9(5) 1_445 . . .
Sr1 O3 C7 C6 173.0(2) 1_445 . . .
Sr1 O4 C7 O3 30.5(6) 2_655 . . .
Sr1 O4 C7 C6 -147.4(3) 2_655 . . .
Sr1 O11 N11 O12 -4.9(3) . . . .
Sr1 O11 N11 O13 175.3(3) . . . .
Sr1 O12 N11 O11 4.8(3) . . . .
Sr1 O12 N11 O13 -175.4(3) . . . .
F1 C3 C4 F2 -1.0(5) . . . .
F1 C3 C4 C5 178.6(3) . . . .
F2 C4 C5 F3 -0.8(5) . . . .
F2 C4 C5 C6 -179.0(3) . . . .
F3 C5 C6 C7 4.2(5) . . . .
F3 C5 C6 C8 -177.3(3) . . . .
O1 C1 C2 C3 119.8(4) . . . .
O1 C1 C2 C8 -67.4(5) . . . .
O2 C1 C2 C3 -61.7(4) . . . .
O2 C1 C2 C8 111.2(4) . . . .
C1 C2 C3 F1 -6.6(5) . . . .
C1 C2 C3 C4 174.7(3) . . . .
C1 C2 C8 F4 6.2(5) . . . .
C1 C2 C8 C6 -172.1(3) . . . .
C2 C3 C4 F2 177.7(3) . . . .
C2 C3 C4 C5 -2.7(5) . . . .
C3 C2 C8 F4 179.3(3) . . . .
C3 C2 C8 C6 1.0(5) . . . .
C3 C4 C5 F3 179.6(3) . . . .
C3 C4 C5 C6 1.5(6) . . . .
C4 C5 C6 C7 -177.7(3) . . . .
C4 C5 C6 C8 0.8(5) . . . .
C5 C6 C7 O3 53.9(5) . . . .
C5 C6 C7 O4 -128.0(4) . . . .
C5 C6 C8 F4 179.6(3) . . . .
C5 C6 C8 C2 -2.1(5) . . . .
C7 C6 C8 F4 -1.8(5) . . . .
C7 C6 C8 C2 176.4(3) . . . .
C8 C2 C3 F1 -179.8(3) . . . .
C8 C2 C3 C4 1.5(5) . . . .
C8 C6 C7 O3 -124.5(3) . . . .
C8 C6 C7 O4 53.6(5) . . . .
N101 C101 C102 C103 0.4(6) . . . .
C101 N101 C105 C104 -0.3(6) . . . .
C101 C102 C103 C104 0.4(6) . . . .
C102 C103 C104 C105 -1.1(6) . . . .
C103 C104 C105 N101 1.1(6) . . . .
C105 N101 C101 C102 -0.4(6) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139186367
