#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:25:04 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250619.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_7250619
loop_
_publ_author_name
'Teixeira, Michaël'
'Baudron, Stéphane A.'
_publ_section_title
;
 Impact of ligand functionalization on the structure of strontium MOFs
 prepared in a deep eutectic solvent
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5421
_journal_page_last               5430
_journal_paper_doi               10.1039/D5CE00497G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C14.5 H11 F6 N3 O5.5 Sr'
_chemical_formula_weight         516.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.290(4)
_cell_angle_beta                 97.103(4)
_cell_angle_gamma                90.402(4)
_cell_formula_units_Z            4
_cell_length_a                   8.1199(9)
_cell_length_b                   11.4685(12)
_cell_length_c                   20.653(2)
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.53
_cell_volume                     1908.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.1411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.922
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    2.918
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0494
_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)+(0.0267P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5119
_reflns_number_total             9120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00497g2.cif
_cod_data_source_block           SrMOF3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250617--7250624.cif.
;
_cod_original_cell_volume        1908.5(3)
_cod_original_formula_sum        'C14.50 H11 F6 N3 O5.50 Sr'
_cod_database_code               7250619
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.944
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
C1 C 0.2333(7) 0.2621(4) 0.7822(3) 0.0555(15) Uani 1 1 d . . . . .
C2 C 0.2338(6) 0.3943(4) 0.7733(2) 0.0441(13) Uani 1 1 d . . . . .
C3 C 0.2263(6) 0.4741(4) 0.8235(2) 0.0384(12) Uani 1 1 d . . . . .
C4 C 0.2182(5) 0.5930(4) 0.8102(2) 0.0372(11) Uani 1 1 d . . . . .
H4 H 0.211226 0.646369 0.845063 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2199(5) 0.6353(3) 0.7480(2) 0.0294(10) Uani 1 1 d . . . . .
C6 C 0.2280(6) 0.5556(4) 0.6978(2) 0.0415(12) Uani 1 1 d . . . . .
C7 C 0.2344(7) 0.4376(4) 0.7106(2) 0.0549(15) Uani 1 1 d . . . . .
H7 H 0.239408 0.384384 0.675474 0.066 Uiso 1 1 calc R U . . .
C8 C 0.2152(6) 0.7666(4) 0.73941(19) 0.0293(10) Uani 1 1 d . . . . .
C9 C 0.2291(8) 0.4351(5) 0.8926(3) 0.0574(16) Uani 1 1 d . . . . .
C10 C 0.2293(10) 0.5927(5) 0.6287(3) 0.064(2) Uani 1 1 d . . . . .
C11 C 0.2444(5) -0.0185(3) 0.88707(19) 0.0231(9) Uani 1 1 d . . . . .
C12 C 0.3741(5) -0.0136(3) 0.94718(18) 0.0244(9) Uani 1 1 d . . . . .
C13 C 0.3765(5) -0.0846(3) 1.00156(19) 0.0254(9) Uani 1 1 d . . . . .
C14 C 0.5001(5) 0.0702(4) 0.94678(18) 0.0285(10) Uani 1 1 d . . . . .
H14 H 0.500539 0.118849 0.909690 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0942(5) 0.0248(4) 0.5607(2) 0.0344(11) Uani 1 1 d . . . . .
C16 C 0.1305(5) -0.0686(4) 0.5229(2) 0.0392(12) Uani 1 1 d . . . . .
H16 H 0.221955 -0.116439 0.538358 0.047 Uiso 1 1 calc R U . . .
C17 C -0.0398(5) 0.0960(4) 0.5365(2) 0.0363(11) Uani 1 1 d . . . . .
C18 C 0.2021(6) 0.0423(4) 0.6253(2) 0.0381(12) Uani 1 1 d . . . . .
C19 C 0.2490(6) -0.1788(4) 1.0068(2) 0.0361(11) Uani 1 1 d . . . . .
C20 C -0.0854(7) 0.2011(5) 0.5730(3) 0.0541(15) Uani 1 1 d . . . . .
C21 C 0.7139(5) -0.1494(4) 0.8611(2) 0.0349(11) Uani 1 1 d . . . . .
C22 C 0.6265(6) -0.3116(5) 0.9115(3) 0.0643(17) Uani 1 1 d . . . . .
H22A H 0.632637 -0.393976 0.897421 0.077 Uiso 1 1 calc R U . . .
H22B H 0.535259 -0.303484 0.938816 0.077 Uiso 1 1 calc R U . . .
C23 C 0.7898(7) -0.2704(5) 0.9476(3) 0.076(2) Uani 1 1 d . . . . .
H23A H 0.780427 -0.254994 0.994223 0.091 Uiso 1 1 calc R U . . .
H23B H 0.878814 -0.327848 0.944224 0.091 Uiso 1 1 calc R U . . .
C24 C 0.7106(5) -0.1172(4) 0.6354(2) 0.0385(12) Uani 1 1 d . . . . .
C25 C 0.7666(6) -0.2650(5) 0.5660(2) 0.0565(15) Uani 1 1 d . . . . .
H25A H 0.741890 -0.348808 0.571459 0.068 Uiso 1 1 calc R U . . .
H25B H 0.858715 -0.257218 0.539054 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6127(6) -0.1999(4) 0.5356(2) 0.0524(14) Uani 1 1 d . . . . .
H26A H 0.627419 -0.169799 0.491826 0.063 Uiso 1 1 calc R U . . .
H26B H 0.512469 -0.250278 0.532215 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7253(5) 0.2764(4) 0.7558(3) 0.0430(13) Uani 1 1 d . . . . .
C28 C 0.6444(16) 0.4719(9) 0.7351(10) 0.102(6) Uani 0.61(2) 1 d . . P A 1
H28A H 0.617642 0.519400 0.695359 0.122 Uiso 0.61(2) 1 calc R U P A 1
H28B H 0.581398 0.501651 0.769740 0.122 Uiso 0.61(2) 1 calc R U P A 1
C29 C 0.8116(16) 0.4728(9) 0.7553(10) 0.102(6) Uani 0.61(2) 1 d . . P A 1
H29A H 0.840957 0.531414 0.790304 0.122 Uiso 0.61(2) 1 calc R U P A 1
H29B H 0.875783 0.489299 0.718633 0.122 Uiso 0.61(2) 1 calc R U P A 1
N5 N 0.6079(14) 0.3458(9) 0.7214(8) 0.079(5) Uani 0.61(2) 1 d . . P A 1
H5 H 0.522544 0.319331 0.694834 0.095 Uiso 0.61(2) 1 calc R U P A 1
N6 N 0.8421(17) 0.3516(8) 0.7803(8) 0.086(4) Uani 0.61(2) 1 d . . P A 1
H6 H 0.928183 0.332267 0.808229 0.104 Uiso 0.61(2) 1 calc R U P A 1
N6B N 0.749(3) 0.3437(12) 0.8079(10) 0.066(6) Uani 0.39(2) 1 d . . P A 2
H6B H 0.772252 0.316999 0.847810 0.080 Uiso 0.39(2) 1 calc R U P A 2
N5B N 0.693(4) 0.3286(15) 0.7028(9) 0.091(7) Uani 0.39(2) 1 d . . P A 2
H5B H 0.658253 0.293727 0.665484 0.109 Uiso 0.39(2) 1 calc R U P A 2
C29B C 0.733(4) 0.4603(17) 0.7933(13) 0.109(8) Uani 0.39(2) 1 d . . P A 2
H29C H 0.831309 0.506492 0.811463 0.131 Uiso 0.39(2) 1 calc R U P A 2
H29D H 0.631334 0.494157 0.807689 0.131 Uiso 0.39(2) 1 calc R U P A 2
C28B C 0.718(4) 0.446(2) 0.7097(14) 0.109(8) Uani 0.39(2) 1 d . . P A 2
H28C H 0.623431 0.490048 0.687528 0.131 Uiso 0.39(2) 1 calc R U P A 2
H28D H 0.821608 0.470797 0.692887 0.131 Uiso 0.39(2) 1 calc R U P A 2
N1 N 0.6043(5) -0.2352(4) 0.8566(2) 0.0776(17) Uani 1 1 d . . . . .
H1 H 0.525979 -0.244486 0.823504 0.093 Uiso 1 1 calc R U . . .
N2 N 0.8191(5) -0.1642(4) 0.9134(2) 0.0706(15) Uani 1 1 d . . . . .
H2 H 0.899630 -0.114574 0.926528 0.085 Uiso 1 1 calc R U . . .
N3 N 0.8062(5) -0.2085(4) 0.6276(2) 0.0651(14) Uani 1 1 d . . . . .
H3 H 0.885816 -0.231698 0.657501 0.078 Uiso 1 1 calc R U . . .
N4 N 0.6032(5) -0.1054(4) 0.58221(19) 0.0579(13) Uani 1 1 d . . . . .
H4A H 0.533793 -0.046816 0.575747 0.070 Uiso 1 1 calc R U . . .
O1 O 0.3632(5) 0.2143(3) 0.7677(2) 0.0731(9) Uani 1 1 d . . . . .
O2 O 0.1099(5) 0.2137(3) 0.7977(2) 0.0731(9) Uani 1 1 d . . . . .
O3 O 0.3511(4) 0.8153(2) 0.73371(15) 0.0395(8) Uani 1 1 d . . . . .
O4 O 0.0751(4) 0.8132(2) 0.74011(15) 0.0409(8) Uani 1 1 d . . . . .
O5 O 0.2981(3) -0.0140(3) 0.83265(12) 0.0342(7) Uani 1 1 d . . . . .
O6 O 0.0934(3) -0.0208(3) 0.89380(13) 0.0372(8) Uani 1 1 d . . . . .
O7 O 0.3558(4) 0.0439(3) 0.62344(14) 0.0474(9) Uani 1 1 d . . . . .
O8 O 0.1348(4) 0.0488(3) 0.67641(14) 0.0542(10) Uani 1 1 d . . . . .
O9 O 0.7155(3) -0.0667(3) 0.82230(14) 0.0415(8) Uani 1 1 d . . . . .
O10 O 0.7234(3) -0.0515(3) 0.68475(14) 0.0414(8) Uani 1 1 d . . . . .
O11 O 0.7247(4) 0.1687(3) 0.76086(15) 0.0416(8) Uani 1 1 d . . . . .
F1 F 0.3237(5) 0.3434(3) 0.90695(16) 0.0966(13) Uani 1 1 d . . . . .
F2 F 0.2810(5) 0.5158(3) 0.93546(15) 0.0990(14) Uani 1 1 d . . . . .
F3 F 0.0801(5) 0.4042(4) 0.90730(15) 0.0973(13) Uani 1 1 d . . . . .
F4 F 0.318(3) 0.541(2) 0.5992(8) 0.069(5) Uani 0.252(13) 1 d . . P B 3
F6 F 0.072(2) 0.5537(16) 0.5945(8) 0.069(5) Uani 0.252(13) 1 d . . P B 3
F5 F 0.235(3) 0.688(2) 0.6178(10) 0.069(5) Uani 0.252(13) 1 d . . P B 3
F4B F 0.1966(18) 0.5122(6) 0.5850(3) 0.141(6) Uani 0.748(13) 1 d . . P B 4
F5B F 0.3946(9) 0.6240(8) 0.6195(3) 0.115(4) Uani 0.748(13) 1 d . . P B 4
F6B F 0.1519(9) 0.6922(7) 0.6128(3) 0.075(2) Uani 0.748(13) 1 d . . P B 4
F7 F 0.2065(3) -0.2353(2) 0.95088(12) 0.0464(7) Uani 1 1 d . . . . .
F8 F 0.3046(4) -0.2594(3) 1.05046(14) 0.0724(10) Uani 1 1 d . . . . .
F9 F 0.1085(3) -0.1377(2) 1.02565(13) 0.0558(8) Uani 1 1 d . . . . .
F10 F -0.1767(4) 0.2751(3) 0.53517(15) 0.0870(12) Uani 1 1 d . . . . .
F11 F -0.1686(5) 0.1760(3) 0.62169(17) 0.1075(14) Uani 1 1 d . . . . .
F12 F 0.0471(5) 0.2612(3) 0.59839(16) 0.0875(11) Uani 1 1 d . . . . .
Sr1 Sr 0.47378(4) 0.02033(3) 0.74419(2) 0.02076(11) Uani 1 1 d . . . . .
Sr2 Sr -0.02473(4) 0.01625(3) 0.77088(2) 0.02196(11) Uani 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'
F F 0.0171 0.0103 '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
O2 C1 O1 127.1(5) . . ?
O2 C1 C2 119.6(5) . . ?
O1 C1 C2 113.2(4) . . ?
C3 C2 C7 117.7(4) . . ?
C3 C2 C1 124.1(4) . . ?
C7 C2 C1 118.2(4) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 C9 121.1(4) . . ?
C4 C3 C9 118.7(4) . . ?
C5 C4 C3 121.9(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 C8 117.5(4) . . ?
C6 C5 C8 124.5(4) . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 C10 117.6(4) . . ?
C5 C6 C10 122.1(4) . . ?
C6 C7 C2 122.0(4) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
O3 C8 O4 128.2(4) . . ?
O3 C8 C5 116.0(4) . . ?
O4 C8 C5 115.8(4) . . ?
F2 C9 F1 106.3(5) . . ?
F2 C9 F3 104.8(5) . . ?
F1 C9 F3 105.0(5) . . ?
F2 C9 C3 113.5(4) . . ?
F1 C9 C3 113.4(4) . . ?
F3 C9 C3 113.0(5) . . ?
F5 C10 F4 110.8(16) . . ?
F4B C10 F6B 113.0(8) . . ?
F4B C10 F5B 101.4(8) . . ?
F6B C10 F5B 100.4(6) . . ?
F5 C10 F6 104.4(14) . . ?
F4 C10 F6 99.0(12) . . ?
F5 C10 C6 118.7(11) . . ?
F4 C10 C6 115.4(10) . . ?
F4B C10 C6 115.9(6) . . ?
F6B C10 C6 115.2(6) . . ?
F5B C10 C6 108.5(6) . . ?
F6 C10 C6 105.6(8) . . ?
O6 C11 O5 123.6(4) . . ?
O6 C11 C12 119.8(4) . . ?
O5 C11 C12 116.5(3) . . ?
O6 C11 Sr2 58.4(2) . . ?
O5 C11 Sr2 65.6(2) . . ?
C12 C11 Sr2 170.2(3) . . ?
C13 C12 C14 118.1(4) . . ?
C13 C12 C11 125.5(4) . . ?
C14 C12 C11 116.5(3) . . ?
C14 C13 C12 119.8(4) 2_657 . ?
C14 C13 C19 117.6(4) 2_657 . ?
C12 C13 C19 122.6(4) . . ?
C13 C14 C12 122.2(4) 2_657 . ?
C13 C14 H14 118.9 2_657 . ?
C12 C14 H14 118.9 . . ?
C16 C15 C17 117.8(4) . . ?
C16 C15 C18 117.0(4) . . ?
C17 C15 C18 125.2(4) . . ?
C15 C16 C17 123.0(4) . 2_556 ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 2_556 . ?
C16 C17 C15 119.2(4) 2_556 . ?
C16 C17 C20 119.1(4) 2_556 . ?
C15 C17 C20 121.7(4) . . ?
O8 C18 O7 124.5(4) . . ?
O8 C18 C15 119.1(4) . . ?
O7 C18 C15 116.4(4) . . ?
O8 C18 Sr1 71.3(2) . . ?
O7 C18 Sr1 54.0(2) . . ?
C15 C18 Sr1 164.3(3) . . ?
F7 C19 F8 106.3(4) . . ?
F7 C19 F9 106.6(4) . . ?
F8 C19 F9 106.4(4) . . ?
F7 C19 C13 112.8(4) . . ?
F8 C19 C13 111.6(4) . . ?
F9 C19 C13 112.7(4) . . ?
F11 C20 F10 106.9(5) . . ?
F11 C20 F12 106.2(5) . . ?
F10 C20 F12 105.6(5) . . ?
F11 C20 C17 113.2(5) . . ?
F10 C20 C17 112.4(4) . . ?
F12 C20 C17 112.0(5) . . ?
O9 C21 N2 125.5(4) . . ?
O9 C21 N1 125.7(4) . . ?
N2 C21 N1 108.8(4) . . ?
N1 C22 C23 102.7(4) . . ?
N1 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
N1 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
N2 C23 C22 101.7(4) . . ?
N2 C23 H23A 111.4 . . ?
C22 C23 H23A 111.4 . . ?
N2 C23 H23B 111.4 . . ?
C22 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
O10 C24 N4 125.9(4) . . ?
O10 C24 N3 125.3(4) . . ?
N4 C24 N3 108.8(4) . . ?
N3 C25 C26 103.1(4) . . ?
N3 C25 H25A 111.1 . . ?
C26 C25 H25A 111.1 . . ?
N3 C25 H25B 111.1 . . ?
C26 C25 H25B 111.1 . . ?
H25A C25 H25B 109.1 . . ?
N4 C26 C25 101.8(4) . . ?
N4 C26 H26A 111.4 . . ?
C25 C26 H26A 111.4 . . ?
N4 C26 H26B 111.4 . . ?
C25 C26 H26B 111.4 . . ?
H26A C26 H26B 109.3 . . ?
O11 C27 N5B 123.6(10) . . ?
O11 C27 N6B 120.8(9) . . ?
N5B C27 N6B 115.4(12) . . ?
O11 C27 N6 128.2(6) . . ?
O11 C27 N5 128.1(6) . . ?
N6 C27 N5 103.7(7) . . ?
C29 C28 N5 102.9(9) . . ?
C29 C28 H28A 111.2 . . ?
N5 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
N5 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C28 C29 N6 102.8(9) . . ?
C28 C29 H29A 111.2 . . ?
N6 C29 H29A 111.2 . . ?
C28 C29 H29B 111.2 . . ?
N6 C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C27 N5 C28 111.0(9) . . ?
C27 N5 H5 124.5 . . ?
C28 N5 H5 124.5 . . ?
C27 N6 C29 112.8(9) . . ?
C27 N6 H6 123.6 . . ?
C29 N6 H6 123.6 . . ?
C27 N6B C29B 112.8(15) . . ?
C27 N6B H6B 123.6 . . ?
C29B N6B H6B 123.6 . . ?
C27 N5B C28B 112(2) . . ?
C27 N5B H5B 124.0 . . ?
C28B N5B H5B 124.0 . . ?
N6B C29B C28B 97.0(16) . . ?
N6B C29B H29C 112.4 . . ?
C28B C29B H29C 112.4 . . ?
N6B C29B H29D 112.4 . . ?
C28B C29B H29D 112.4 . . ?
H29C C29B H29D 109.9 . . ?
N5B C28B C29B 100.7(16) . . ?
N5B C28B H28C 111.6 . . ?
C29B C28B H28C 111.6 . . ?
N5B C28B H28D 111.6 . . ?
C29B C28B H28D 111.6 . . ?
H28C C28B H28D 109.4 . . ?
C21 N1 C22 112.6(4) . . ?
C21 N1 H1 123.7 . . ?
C22 N1 H1 123.7 . . ?
C21 N2 C23 113.1(4) . . ?
C21 N2 H2 123.5 . . ?
C23 N2 H2 123.5 . . ?
C24 N3 C25 113.1(4) . . ?
C24 N3 H3 123.4 . . ?
C25 N3 H3 123.4 . . ?
C24 N4 C26 112.6(4) . . ?
C24 N4 H4A 123.7 . . ?
C26 N4 H4A 123.7 . . ?
C1 O1 Sr1 141.1(3) . . ?
C1 O2 Sr2 133.5(3) . . ?
C8 O3 Sr1 137.5(3) . 1_565 ?
C8 O4 Sr2 134.7(3) . 1_565 ?
C11 O5 Sr1 163.6(3) . . ?
C11 O5 Sr2 90.2(2) . . ?
Sr1 O5 Sr2 103.58(9) . . ?
C11 O6 Sr2 97.8(2) . . ?
C18 O7 Sr1 102.9(3) . . ?
C18 O8 Sr2 166.8(4) . . ?
C18 O8 Sr1 85.1(3) . . ?
Sr2 O8 Sr1 98.90(9) . . ?
C21 O9 Sr1 129.3(3) . . ?
C21 O9 Sr2 127.0(3) . 1_655 ?
Sr1 O9 Sr2 100.95(9) . 1_655 ?
C24 O10 Sr1 125.1(3) . . ?
C24 O10 Sr2 133.9(3) . 1_655 ?
Sr1 O10 Sr2 99.90(9) . 1_655 ?
C27 O11 Sr1 129.6(3) . . ?
C27 O11 Sr2 130.6(3) . 1_655 ?
Sr1 O11 Sr2 99.02(10) . 1_655 ?
O1 Sr1 O5 75.10(10) . . ?
O1 Sr1 O3 134.33(10) . 1_545 ?
O5 Sr1 O3 70.29(9) . 1_545 ?
O1 Sr1 O7 89.30(12) . . ?
O5 Sr1 O7 123.46(10) . . ?
O3 Sr1 O7 85.78(10) 1_545 . ?
O1 Sr1 O9 119.87(12) . . ?
O5 Sr1 O9 86.53(9) . . ?
O3 Sr1 O9 87.07(10) 1_545 . ?
O7 Sr1 O9 144.09(10) . . ?
O1 Sr1 O10 134.10(11) . . ?
O5 Sr1 O10 146.99(10) . . ?
O3 Sr1 O10 89.13(10) 1_545 . ?
O7 Sr1 O10 78.44(9) . . ?
O9 Sr1 O10 66.30(9) . . ?
O1 Sr1 O11 72.03(10) . . ?
O5 Sr1 O11 120.69(9) . . ?
O3 Sr1 O11 152.69(9) 1_545 . ?
O7 Sr1 O11 104.11(10) . . ?
O9 Sr1 O11 69.88(9) . . ?
O10 Sr1 O11 68.61(9) . . ?
O1 Sr1 O8 69.22(12) . . ?
O5 Sr1 O8 77.35(8) . . ?
O3 Sr1 O8 74.79(10) 1_545 . ?
O7 Sr1 O8 46.65(9) . . ?
O9 Sr1 O8 158.90(9) . . ?
O10 Sr1 O8 122.93(9) . . ?
O11 Sr1 O8 130.29(10) . . ?
O1 Sr1 C18 80.47(14) . . ?
O5 Sr1 C18 100.35(11) . . ?
O3 Sr1 C18 77.49(11) 1_545 . ?
O7 Sr1 C18 23.17(10) . . ?
O9 Sr1 C18 159.66(12) . . ?
O10 Sr1 C18 99.92(11) . . ?
O11 Sr1 C18 120.56(11) . . ?
O8 Sr1 C18 23.66(9) . . ?
O1 Sr1 Sr2 112.01(9) . 1_655 ?
O5 Sr1 Sr2 123.85(6) . 1_655 ?
O3 Sr1 Sr2 111.76(7) 1_545 1_655 ?
O7 Sr1 Sr2 112.47(7) . 1_655 ?
O9 Sr1 Sr2 40.05(6) . 1_655 ?
O10 Sr1 Sr2 40.21(6) . 1_655 ?
O11 Sr1 Sr2 40.92(6) . 1_655 ?
O8 Sr1 Sr2 158.74(6) . 1_655 ?
C18 Sr1 Sr2 135.64(9) . 1_655 ?
O1 Sr1 Sr2 66.11(8) . . ?
O5 Sr1 Sr2 40.86(6) . . ?
O3 Sr1 Sr2 68.23(7) 1_545 . ?
O7 Sr1 Sr2 82.94(7) . . ?
O9 Sr1 Sr2 126.25(6) . . ?
O10 Sr1 Sr2 151.66(7) . . ?
O11 Sr1 Sr2 137.48(7) . . ?
O8 Sr1 Sr2 36.50(6) . . ?
C18 Sr1 Sr2 59.77(9) . . ?
Sr2 Sr1 Sr2 164.586(14) 1_655 . ?
O8 Sr2 O2 77.69(12) . . ?
O8 Sr2 O4 74.55(10) . 1_545 ?
O2 Sr2 O4 135.94(11) . 1_545 ?
O8 Sr2 O6 127.91(10) . . ?
O2 Sr2 O6 81.00(12) . . ?
O4 Sr2 O6 89.83(9) 1_545 . ?
O8 Sr2 O9 151.79(11) . 1_455 ?
O2 Sr2 O9 124.83(10) . 1_455 ?
O4 Sr2 O9 93.88(10) 1_545 1_455 ?
O6 Sr2 O9 76.54(9) . 1_455 ?
O8 Sr2 O10 87.13(10) . 1_455 ?
O2 Sr2 O10 132.53(12) . 1_455 ?
O4 Sr2 O10 79.45(9) 1_545 1_455 ?
O6 Sr2 O10 139.20(9) . 1_455 ?
O9 Sr2 O10 65.24(9) 1_455 1_455 ?
O8 Sr2 O11 107.62(10) . 1_455 ?
O2 Sr2 O11 74.62(11) . 1_455 ?
O4 Sr2 O11 146.72(9) 1_545 1_455 ?
O6 Sr2 O11 111.54(9) . 1_455 ?
O9 Sr2 O11 68.32(9) 1_455 1_455 ?
O10 Sr2 O11 67.66(9) 1_455 1_455 ?
O8 Sr2 O5 80.15(9) . . ?
O2 Sr2 O5 70.36(11) . . ?
O4 Sr2 O5 71.69(9) 1_545 . ?
O6 Sr2 O5 47.89(8) . . ?
O9 Sr2 O5 121.20(8) 1_455 . ?
O10 Sr2 O5 150.62(9) 1_455 . ?
O11 Sr2 O5 141.52(9) 1_455 . ?
O8 Sr2 C11 104.09(11) . . ?
O2 Sr2 C11 72.92(12) . . ?
O4 Sr2 C11 81.48(10) 1_545 . ?
O6 Sr2 C11 23.82(9) . . ?
O9 Sr2 C11 99.35(10) 1_455 . ?
O10 Sr2 C11 154.37(10) 1_455 . ?
O11 Sr2 C11 127.72(10) 1_455 . ?
O5 Sr2 C11 24.16(9) . . ?
O8 Sr2 Sr1 120.07(7) . 1_455 ?
O2 Sr2 Sr1 114.35(8) . 1_455 ?
O4 Sr2 Sr1 109.06(7) 1_545 1_455 ?
O6 Sr2 Sr1 112.02(6) . 1_455 ?
O9 Sr2 Sr1 39.00(6) 1_455 1_455 ?
O10 Sr2 Sr1 39.89(6) 1_455 1_455 ?
O11 Sr2 Sr1 40.06(6) 1_455 1_455 ?
O5 Sr2 Sr1 159.58(6) . 1_455 ?
C11 Sr2 Sr1 135.83(8) . 1_455 ?
O8 Sr2 Sr1 44.60(7) . . ?
O2 Sr2 Sr1 67.90(8) . . ?
O4 Sr2 Sr1 68.27(7) 1_545 . ?
O6 Sr2 Sr1 83.35(6) . . ?
O9 Sr2 Sr1 153.20(6) 1_455 . ?
O10 Sr2 Sr1 126.63(6) 1_455 . ?
O11 Sr2 Sr1 136.83(6) 1_455 . ?
O5 Sr2 Sr1 35.56(6) . . ?
C11 Sr2 Sr1 59.53(8) . . ?
Sr1 Sr2 Sr1 164.585(14) 1_455 . ?
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
C1 O2 1.221(6) . ?
C1 O1 1.260(6) . ?
C1 C2 1.528(6) . ?
C2 C3 1.386(6) . ?
C2 C7 1.390(6) . ?
C3 C4 1.392(6) . ?
C3 C9 1.495(6) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(6) . ?
C5 C8 1.518(5) . ?
C6 C7 1.380(6) . ?
C6 C10 1.492(7) . ?
C7 H7 0.9500 . ?
C8 O3 1.252(5) . ?
C8 O4 1.261(5) . ?
C9 F2 1.309(6) . ?
C9 F1 1.321(6) . ?
C9 F3 1.330(6) . ?
C10 F5 1.11(2) . ?
C10 F4 1.16(2) . ?
C10 F4B 1.291(9) . ?
C10 F6B 1.329(9) . ?
C10 F5B 1.422(10) . ?
C10 F6 1.447(17) . ?
C11 O6 1.251(4) . ?
C11 O5 1.256(4) . ?
C11 C12 1.526(5) . ?
C11 Sr2 3.069(4) . ?
C12 C13 1.389(5) . ?
C12 C14 1.399(5) . ?
C13 C14 1.379(5) 2_657 ?
C13 C19 1.504(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(6) . ?
C15 C17 1.408(6) . ?
C15 C18 1.514(6) . ?
C16 C17 1.385(6) 2_556 ?
C16 H16 0.9500 . ?
C17 C20 1.490(7) . ?
C18 O8 1.250(5) . ?
C18 O7 1.253(5) . ?
C18 Sr1 3.104(4) . ?
C19 F7 1.329(5) . ?
C19 F8 1.336(5) . ?
C19 F9 1.338(5) . ?
C20 F11 1.310(6) . ?
C20 F10 1.324(5) . ?
C20 F12 1.325(6) . ?
C21 O9 1.246(5) . ?
C21 N2 1.305(5) . ?
C21 N1 1.317(6) . ?
C22 N1 1.431(6) . ?
C22 C23 1.510(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N2 1.444(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O10 1.257(5) . ?
C24 N4 1.324(5) . ?
C24 N3 1.329(6) . ?
C25 N3 1.425(6) . ?
C25 C26 1.530(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N4 1.455(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O11 1.241(5) . ?
C27 N5B 1.250(18) . ?
C27 N6B 1.314(16) . ?
C27 N6 1.329(11) . ?
C27 N5 1.377(10) . ?
C28 C29 1.37(2) . ?
C28 N5 1.493(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N6 1.496(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N6B C29B 1.38(2) . ?
N6B H6B 0.8800 . ?
N5B C28B 1.36(3) . ?
N5B H5B 0.8800 . ?
C29B C28B 1.72(5) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
O1 Sr1 2.473(3) . ?
O2 Sr2 2.536(3) . ?
O3 Sr1 2.545(3) 1_565 ?
O4 Sr2 2.574(3) 1_565 ?
O5 Sr1 2.484(3) . ?
O5 Sr2 2.795(3) . ?
O6 Sr2 2.638(3) . ?
O7 Sr1 2.575(3) . ?
O8 Sr2 2.500(3) . ?
O8 Sr1 2.951(3) . ?
O9 Sr1 2.591(3) . ?
O9 Sr2 2.649(3) 1_655 ?
O10 Sr1 2.631(3) . ?
O10 Sr2 2.649(3) 1_655 ?
O11 Sr1 2.634(3) . ?
O11 Sr2 2.681(3) 1_655 ?
Sr1 Sr2 4.0417(7) 1_655 ?
Sr1 Sr2 4.1522(7) . ?
