#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:36:15 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705384.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_7705384
loop_
_publ_author_name
'Hammoud, Joanna'
'Abou-Khalil, Fatima'
'Roisnel, Thierry'
'Dorcet, Vincent'
'Bour, Christophe'
'Gandon, Vincent'
'Lebœuf, David'
'Carpentier, Jean-François'
'Sarazin, Yann'
_publ_section_title
;
 Alkaline-earth complexes with macrocyclic-functionalised bis(phenolate)s
 and bis(fluoroalkoxide)s.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13017
_journal_page_last               13028
_journal_paper_doi               10.1039/d0dt02573a
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H26 F12 N2 O6 Sr, 3(C H2 Cl2), H2 O '
_chemical_formula_sum            'C21 H34 Cl6 F12 N2 O7 Sr'
_chemical_formula_weight         954.82
_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   mixed
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                93.561(3)
_cell_angle_beta                 112.062(3)
_cell_angle_gamma                99.661(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5178(11)
_cell_length_b                   12.8516(12)
_cell_length_c                   13.4163(10)
_cell_measurement_reflns_used    9004
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4942
_cell_measurement_theta_min      2.4633
_cell_measurement_wavelength     0.71073
_cell_volume                     1797.3(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41400
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.012
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.330
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+5.2648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6826
_reflns_number_total             8231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02573a2.cif
_cod_data_source_block           JH048
_cod_depositor_comments
'Adding full bibliography for 7705378--7705389.cif.'
_cod_database_code               7705384
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 0.51836(3) 0.38941(2) 0.19852(2) 0.01069(8) Uani 1 1 d . . . . .
O1 O 0.4087(2) 0.18644(18) 0.10671(18) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.2774(3) 0.1609(3) 0.0937(3) 0.0235(7) Uani 1 1 d . . . . .
H2A H 0.236539 0.088316 0.053805 0.028 Uiso 1 1 calc R U . . .
H2B H 0.229781 0.212182 0.052490 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2768(3) 0.1672(3) 0.2063(3) 0.0218(7) Uani 1 1 d . . . . .
H3A H 0.188502 0.140977 0.200888 0.026 Uiso 1 1 calc R U . . .
H3B H 0.331395 0.120396 0.248565 0.026 Uiso 1 1 calc R U . . .
N4 N 0.3243(2) 0.2775(2) 0.2639(2) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.3888(3) 0.2785(3) 0.3824(3) 0.0191(7) Uani 1 1 d . . . . .
H5A H 0.329447 0.233969 0.407827 0.023 Uiso 1 1 calc R U . . .
H5B H 0.407216 0.352316 0.418739 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5122(3) 0.2384(3) 0.4167(3) 0.0194(7) Uani 1 1 d . . . . .
H6A H 0.550478 0.241816 0.496659 0.023 Uiso 1 1 calc R U . . .
H6B H 0.495120 0.163394 0.384027 0.023 Uiso 1 1 calc R U . . .
O7 O 0.5986(2) 0.30375(18) 0.38101(18) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.7215(3) 0.2750(3) 0.4175(3) 0.0188(6) Uani 1 1 d . . . . .
H8A H 0.717631 0.210305 0.371343 0.023 Uiso 1 1 calc R U . . .
H8B H 0.746677 0.259402 0.493273 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8189(3) 0.3664(3) 0.4113(3) 0.0172(6) Uani 1 1 d . . . . .
H9A H 0.825957 0.428929 0.461764 0.021 Uiso 1 1 calc R U . . .
H9B H 0.903508 0.346164 0.435861 0.021 Uiso 1 1 calc R U . . .
N10 N 0.7870(2) 0.3972(2) 0.3009(2) 0.0137(5) Uani 1 1 d . . . . .
C11 C 0.8187(3) 0.3199(3) 0.2334(3) 0.0190(7) Uani 1 1 d . . . . .
H11A H 0.792788 0.246824 0.247822 0.023 Uiso 1 1 calc R U . . .
H11B H 0.912487 0.334594 0.253636 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7518(3) 0.3265(3) 0.1137(3) 0.0206(7) Uani 1 1 d . . . . .
H12A H 0.773468 0.400477 0.099663 0.025 Uiso 1 1 calc R U . . .
H12B H 0.781546 0.279579 0.071175 0.025 Uiso 1 1 calc R U . . .
O13 O 0.6160(2) 0.29457(18) 0.08023(18) 0.0186(5) Uani 1 1 d . . . . .
C14 C 0.5670(3) 0.1856(3) 0.0347(3) 0.0225(7) Uani 1 1 d . . . . .
H14A H 0.609194 0.139279 0.087227 0.027 Uiso 1 1 calc R U . . .
H14B H 0.583306 0.171760 -0.031838 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4259(4) 0.1629(3) 0.0079(3) 0.0241(7) Uani 1 1 d . . . . .
H15A H 0.383276 0.207750 -0.046229 0.029 Uiso 1 1 calc R U . . .
H15B H 0.388124 0.087114 -0.022759 0.029 Uiso 1 1 calc R U . . .
O21 O 0.3541(2) 0.48202(17) 0.20253(19) 0.0164(5) Uani 1 1 d . . . . .
C22 C 0.2484(3) 0.4535(3) 0.2234(3) 0.0150(6) Uani 1 1 d . . . . .
C23 C 0.2161(3) 0.3329(3) 0.2390(3) 0.0194(7) Uani 1 1 d . . . . .
H23A H 0.185345 0.329166 0.298705 0.023 Uiso 1 1 calc R U . . .
H23B H 0.145105 0.294376 0.171936 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1315(3) 0.4694(3) 0.1242(3) 0.0186(7) Uani 1 1 d . . . . .
F25 F 0.1192(2) 0.40773(18) 0.03488(16) 0.0269(5) Uani 1 1 d . . . . .
F26 F 0.01911(19) 0.4431(2) 0.13553(18) 0.0317(5) Uani 1 1 d . . . . .
F27 F 0.1415(2) 0.56891(17) 0.10126(17) 0.0299(5) Uani 1 1 d . . . . .
C28 C 0.2591(3) 0.5270(3) 0.3231(3) 0.0217(7) Uani 1 1 d . . . . .
F29 F 0.3614(2) 0.51966(18) 0.41040(17) 0.0320(5) Uani 1 1 d . . . . .
F30 F 0.2739(2) 0.63026(17) 0.31030(18) 0.0335(5) Uani 1 1 d . . . . .
F31 F 0.1573(2) 0.5050(2) 0.35031(19) 0.0391(6) Uani 1 1 d . . . . .
O41 O 0.6598(2) 0.55901(18) 0.19661(17) 0.0152(4) Uani 1 1 d . . . . .
C42 C 0.7719(3) 0.5909(2) 0.2841(2) 0.0137(6) Uani 1 1 d . . . . .
C43 C 0.8574(3) 0.5056(3) 0.3054(3) 0.0160(6) Uani 1 1 d . . . . .
H43A H 0.896026 0.504543 0.250816 0.019 Uiso 1 1 calc R U . . .
H43B H 0.928109 0.526814 0.377903 0.019 Uiso 1 1 calc R U . . .
C44 C 0.8535(3) 0.6917(3) 0.2671(3) 0.0205(7) Uani 1 1 d . . . . .
F45 F 0.8909(2) 0.67062(18) 0.18634(17) 0.0297(5) Uani 1 1 d . . . . .
F46 F 0.9610(2) 0.73357(18) 0.35518(18) 0.0321(5) Uani 1 1 d . . . . .
F47 F 0.7885(2) 0.77050(16) 0.23999(19) 0.0312(5) Uani 1 1 d . . . . .
C48 C 0.7428(3) 0.6194(2) 0.3848(3) 0.0164(6) Uani 1 1 d . . . . .
F49 F 0.8447(2) 0.63350(17) 0.48042(15) 0.0253(4) Uani 1 1 d . . . . .
F50 F 0.6952(2) 0.70769(16) 0.38261(18) 0.0289(5) Uani 1 1 d . . . . .
F51 F 0.65475(18) 0.53987(15) 0.39120(15) 0.0195(4) Uani 1 1 d . . . . .
O61 O 0.3762(2) 0.4102(2) 0.0080(2) 0.0225(5) Uani 1 1 d . . . . .
H61A H 0.335(4) 0.442(4) 0.023(4) 0.027 Uiso 1 1 d . U . . .
H61B H 0.367(4) 0.422(3) -0.059(4) 0.027 Uiso 1 1 d . U . . .
C101 C 0.0370(9) 0.9833(5) 0.6748(5) 0.087(2) Uani 1 1 d . . . . .
H10A H -0.040169 1.012640 0.664850 0.104 Uiso 1 1 calc R U . . .
H10B H 0.099338 1.038563 0.662538 0.104 Uiso 1 1 calc R U . . .
Cl1 Cl 0.10336(17) 0.95744(14) 0.80820(13) 0.0741(5) Uani 1 1 d . . . . .
Cl2 Cl -0.0037(3) 0.87707(14) 0.58138(15) 0.1182(10) Uani 1 1 d . . . . .
C111 C 0.5808(8) 0.9075(4) 0.3254(5) 0.088(3) Uani 1 1 d . . . . .
H11C H 0.505368 0.851922 0.315927 0.105 Uiso 1 1 calc R U . . .
H11D H 0.642399 0.871698 0.308777 0.105 Uiso 1 1 calc R U . . .
Cl11 Cl 0.6484(2) 0.96205(12) 0.45439(12) 0.0983(8) Uani 1 1 d . . . . .
Cl12 Cl 0.53161(14) 0.99500(9) 0.23053(9) 0.0504(3) Uani 1 1 d . . . . .
C121 C 0.1741(5) 0.8036(4) 0.1675(4) 0.0452(11) Uani 1 1 d . . . . .
H12C H 0.111657 0.740291 0.167235 0.054 Uiso 1 1 calc R U . . .
H12D H 0.248138 0.778646 0.161142 0.054 Uiso 1 1 calc R U . . .
Cl21 Cl 0.22628(18) 0.88766(11) 0.29123(13) 0.0679(4) Uani 1 1 d . . . . .
Cl22 Cl 0.10211(16) 0.86840(11) 0.05453(13) 0.0641(4) Uani 1 1 d . . . . .
O201 O 0.4422(3) 0.6877(2) 0.1728(3) 0.0368(7) Uani 1 1 d . . . . .
H201 H 0.404(5) 0.632(4) 0.180(4) 0.044 Uiso 1 1 d . U . . .
H202 H 0.507(5) 0.672(4) 0.162(4) 0.044 Uiso 1 1 d . U . . .
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'
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
O21 Sr1 O41 91.70(7) . . ?
O21 Sr1 O61 69.88(8) . . ?
O41 Sr1 O61 86.36(8) . . ?
O21 Sr1 O13 147.26(8) . . ?
O41 Sr1 O13 87.09(7) . . ?
O61 Sr1 O13 77.39(8) . . ?
O21 Sr1 O7 107.43(7) . . ?
O41 Sr1 O7 115.12(7) . . ?
O61 Sr1 O7 158.51(8) . . ?
O13 Sr1 O7 102.61(7) . . ?
O21 Sr1 O1 108.94(7) . . ?
O41 Sr1 O1 146.82(7) . . ?
O61 Sr1 O1 77.28(8) . . ?
O13 Sr1 O1 61.40(7) . . ?
O7 Sr1 O1 83.88(7) . . ?
O21 Sr1 N10 142.06(8) . . ?
O41 Sr1 N10 64.56(7) . . ?
O61 Sr1 N10 132.32(8) . . ?
O13 Sr1 N10 64.87(7) . . ?
O7 Sr1 N10 63.12(7) . . ?
O1 Sr1 N10 106.40(7) . . ?
O21 Sr1 F51 78.51(7) . . ?
O41 Sr1 F51 58.96(6) . . ?
O61 Sr1 F51 132.04(8) . . ?
O13 Sr1 F51 127.03(6) . . ?
O7 Sr1 F51 65.22(6) . . ?
O1 Sr1 F51 148.85(6) . . ?
N10 Sr1 F51 64.05(6) . . ?
O21 Sr1 N4 63.09(7) . . ?
O41 Sr1 N4 149.95(7) . . ?
O61 Sr1 N4 98.74(8) . . ?
O13 Sr1 N4 122.95(7) . . ?
O7 Sr1 N4 62.85(7) . . ?
O1 Sr1 N4 62.29(7) . . ?
N10 Sr1 N4 125.64(7) . . ?
F51 Sr1 N4 97.92(7) . . ?
O21 Sr1 C42 100.59(8) . . ?
O41 Sr1 C42 21.29(7) . . ?
O61 Sr1 C42 107.57(8) . . ?
O13 Sr1 C42 89.92(7) . . ?
O7 Sr1 C42 93.91(7) . . ?
O1 Sr1 C42 149.68(7) . . ?
N10 Sr1 C42 47.72(7) . . ?
F51 Sr1 C42 44.04(6) . . ?
N4 Sr1 C42 141.95(8) . . ?
O21 Sr1 H61A 54.0(10) . . ?
O41 Sr1 H61A 86.5(9) . . ?
O61 Sr1 H61A 15.9(10) . . ?
O13 Sr1 H61A 93.3(10) . . ?
O7 Sr1 H61A 153.4(10) . . ?
O1 Sr1 H61A 85.3(9) . . ?
N10 Sr1 H61A 143.5(10) . . ?
F51 Sr1 H61A 120.7(10) . . ?
N4 Sr1 H61A 90.6(10) . . ?
C42 Sr1 H61A 107.4(9) . . ?
C2 O1 C15 113.1(3) . . ?
C2 O1 Sr1 111.49(19) . . ?
C15 O1 Sr1 111.61(18) . . ?
O1 C2 C3 106.9(3) . . ?
O1 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
N4 C3 C2 111.7(3) . . ?
N4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 N4 C23 110.5(3) . . ?
C5 N4 C3 111.2(3) . . ?
C23 N4 C3 109.4(3) . . ?
C5 N4 Sr1 105.32(18) . . ?
C23 N4 Sr1 110.48(18) . . ?
C3 N4 Sr1 109.89(19) . . ?
N4 C5 C6 114.2(3) . . ?
N4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O7 C6 C5 108.7(2) . . ?
O7 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O7 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
C6 O7 C8 111.8(2) . . ?
C6 O7 Sr1 122.32(18) . . ?
C8 O7 Sr1 119.12(18) . . ?
O7 C8 C9 108.9(3) . . ?
O7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O7 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N10 C9 C8 113.6(3) . . ?
N10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
N10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C43 N10 C9 110.9(2) . . ?
C43 N10 C11 109.8(2) . . ?
C9 N10 C11 109.6(2) . . ?
C43 N10 Sr1 109.23(17) . . ?
C9 N10 Sr1 109.96(18) . . ?
C11 N10 Sr1 107.19(18) . . ?
N10 C11 C12 111.4(3) . . ?
N10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O13 C12 C11 110.3(3) . . ?
O13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
O13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 O13 C12 113.6(3) . . ?
C14 O13 Sr1 121.28(18) . . ?
C12 O13 Sr1 115.41(18) . . ?
O13 C14 C15 107.6(3) . . ?
O13 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
O13 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O1 C15 C14 107.4(3) . . ?
O1 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
O1 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C22 O21 Sr1 132.91(19) . . ?
O21 C22 C28 109.4(3) . . ?
O21 C22 C24 108.1(3) . . ?
C28 C22 C24 108.1(3) . . ?
O21 C22 C23 115.3(3) . . ?
C28 C22 C23 110.3(3) . . ?
C24 C22 C23 105.3(3) . . ?
N4 C23 C22 114.8(2) . . ?
N4 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
N4 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
F27 C24 F25 106.3(3) . . ?
F27 C24 F26 106.8(3) . . ?
F25 C24 F26 106.1(3) . . ?
F27 C24 C22 113.2(3) . . ?
F25 C24 C22 110.3(3) . . ?
F26 C24 C22 113.6(3) . . ?
F29 C28 F30 105.6(3) . . ?
F29 C28 F31 106.5(3) . . ?
F30 C28 F31 106.1(3) . . ?
F29 C28 C22 110.8(3) . . ?
F30 C28 C22 113.2(3) . . ?
F31 C28 C22 113.9(3) . . ?
C42 O41 Sr1 116.65(17) . . ?
O41 C42 C48 108.8(2) . . ?
O41 C42 C44 110.6(2) . . ?
C48 C42 C44 108.1(3) . . ?
O41 C42 C43 113.0(3) . . ?
C48 C42 C43 110.4(2) . . ?
C44 C42 C43 105.7(2) . . ?
O41 C42 Sr1 42.05(13) . . ?
C48 C42 Sr1 88.92(17) . . ?
C44 C42 Sr1 152.4(2) . . ?
C43 C42 Sr1 87.44(16) . . ?
N10 C43 C42 113.6(2) . . ?
N10 C43 H43A 108.8 . . ?
C42 C43 H43A 108.8 . . ?
N10 C43 H43B 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
F45 C44 F47 105.9(3) . . ?
F45 C44 F46 106.4(3) . . ?
F47 C44 F46 106.4(3) . . ?
F45 C44 C42 111.3(3) . . ?
F47 C44 C42 112.6(3) . . ?
F46 C44 C42 113.7(3) . . ?
F50 C48 F51 106.4(3) . . ?
F50 C48 F49 105.9(3) . . ?
F51 C48 F49 106.0(2) . . ?
F50 C48 C42 113.8(3) . . ?
F51 C48 C42 109.6(2) . . ?
F49 C48 C42 114.5(3) . . ?
C48 F51 Sr1 115.53(17) . . ?
Sr1 O61 H61A 97(3) . . ?
Sr1 O61 H61B 150(3) . . ?
H61A O61 H61B 106(4) . . ?
Cl2 C101 Cl1 114.4(4) . . ?
Cl2 C101 H10A 108.7 . . ?
Cl1 C101 H10A 108.7 . . ?
Cl2 C101 H10B 108.7 . . ?
Cl1 C101 H10B 108.7 . . ?
H10A C101 H10B 107.6 . . ?
Cl11 C111 Cl12 115.8(3) . . ?
Cl11 C111 H11C 108.3 . . ?
Cl12 C111 H11C 108.3 . . ?
Cl11 C111 H11D 108.3 . . ?
Cl12 C111 H11D 108.3 . . ?
H11C C111 H11D 107.4 . . ?
Cl21 C121 Cl22 112.2(3) . . ?
Cl21 C121 H12C 109.2 . . ?
Cl22 C121 H12C 109.2 . . ?
Cl21 C121 H12D 109.2 . . ?
Cl22 C121 H12D 109.2 . . ?
H12C C121 H12D 107.9 . . ?
H201 O201 H202 105(5) . . ?
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 O21 2.413(2) . ?
Sr1 O41 2.500(2) . ?
Sr1 O61 2.525(2) . ?
Sr1 O13 2.613(2) . ?
Sr1 O7 2.653(2) . ?
Sr1 O1 2.691(2) . ?
Sr1 N10 2.856(3) . ?
Sr1 F51 2.8632(19) . ?
Sr1 N4 2.895(3) . ?
Sr1 C42 3.336(3) . ?
Sr1 H61A 2.72(4) . ?
O1 C2 1.433(4) . ?
O1 C15 1.433(4) . ?
C2 C3 1.510(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.481(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.478(4) . ?
N4 C23 1.479(4) . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O7 1.432(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.435(4) . ?
C8 C9 1.511(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N10 1.483(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N10 C43 1.475(4) . ?
N10 C11 1.484(4) . ?
C11 C12 1.513(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O13 1.432(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O13 C14 1.422(4) . ?
C14 C15 1.499(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O21 C22 1.347(4) . ?
C22 C28 1.542(5) . ?
C22 C24 1.551(4) . ?
C22 C23 1.578(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 F27 1.330(4) . ?
C24 F25 1.342(4) . ?
C24 F26 1.349(4) . ?
C28 F29 1.335(4) . ?
C28 F30 1.339(4) . ?
C28 F31 1.347(4) . ?
O41 C42 1.356(4) . ?
C42 C48 1.546(4) . ?
C42 C44 1.549(4) . ?
C42 C43 1.564(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 F45 1.335(4) . ?
C44 F47 1.347(4) . ?
C44 F46 1.348(4) . ?
C48 F50 1.339(4) . ?
C48 F51 1.345(4) . ?
C48 F49 1.351(4) . ?
O61 H61A 0.75(5) . ?
O61 H61B 0.88(5) . ?
C101 Cl2 1.669(6) . ?
C101 Cl1 1.740(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C111 Cl11 1.658(6) . ?
C111 Cl12 1.747(6) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C121 Cl21 1.759(5) . ?
C121 Cl22 1.768(5) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
O201 H201 0.81(5) . ?
O201 H202 0.86(6) . ?
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
_geom_torsion_publ_flag
C15 O1 C2 C3 168.1(3) . . . . ?
Sr1 O1 C2 C3 -65.2(3) . . . . ?
O1 C2 C3 N4 66.2(3) . . . . ?
C2 C3 N4 C5 -149.2(3) . . . . ?
C2 C3 N4 C23 88.5(3) . . . . ?
C2 C3 N4 Sr1 -33.0(3) . . . . ?
C23 N4 C5 C6 -171.3(3) . . . . ?
C3 N4 C5 C6 67.0(3) . . . . ?
Sr1 N4 C5 C6 -52.0(3) . . . . ?
N4 C5 C6 O7 59.1(4) . . . . ?
C5 C6 O7 C8 175.9(3) . . . . ?
C5 C6 O7 Sr1 -33.4(3) . . . . ?
C6 O7 C8 C9 -161.1(3) . . . . ?
Sr1 O7 C8 C9 47.1(3) . . . . ?
O7 C8 C9 N10 -58.0(3) . . . . ?
C8 C9 N10 C43 160.8(3) . . . . ?
C8 C9 N10 C11 -77.7(3) . . . . ?
C8 C9 N10 Sr1 39.9(3) . . . . ?
C43 N10 C11 C12 -75.6(3) . . . . ?
C9 N10 C11 C12 162.3(3) . . . . ?
Sr1 N10 C11 C12 43.0(3) . . . . ?
N10 C11 C12 O13 -65.1(3) . . . . ?
C11 C12 O13 C14 -95.4(3) . . . . ?
C11 C12 O13 Sr1 51.3(3) . . . . ?
C12 O13 C14 C15 177.7(3) . . . . ?
Sr1 O13 C14 C15 33.3(3) . . . . ?
C2 O1 C15 C14 -175.9(3) . . . . ?
Sr1 O1 C15 C14 57.4(3) . . . . ?
O13 C14 C15 O1 -58.7(4) . . . . ?
Sr1 O21 C22 C28 118.9(3) . . . . ?
Sr1 O21 C22 C24 -123.5(2) . . . . ?
Sr1 O21 C22 C23 -6.1(4) . . . . ?
C5 N4 C23 C22 96.0(3) . . . . ?
C3 N4 C23 C22 -141.3(3) . . . . ?
Sr1 N4 C23 C22 -20.2(3) . . . . ?
O21 C22 C23 N4 18.8(4) . . . . ?
C28 C22 C23 N4 -105.7(3) . . . . ?
C24 C22 C23 N4 137.9(3) . . . . ?
O21 C22 C24 F27 -58.0(3) . . . . ?
C28 C22 C24 F27 60.3(3) . . . . ?
C23 C22 C24 F27 178.3(3) . . . . ?
O21 C22 C24 F25 60.9(3) . . . . ?
C28 C22 C24 F25 179.3(3) . . . . ?
C23 C22 C24 F25 -62.8(3) . . . . ?
O21 C22 C24 F26 179.9(3) . . . . ?
C28 C22 C24 F26 -61.7(4) . . . . ?
C23 C22 C24 F26 56.2(3) . . . . ?
O21 C22 C28 F29 -60.1(4) . . . . ?
C24 C22 C28 F29 -177.7(3) . . . . ?
C23 C22 C28 F29 67.7(3) . . . . ?
O21 C22 C28 F30 58.4(4) . . . . ?
C24 C22 C28 F30 -59.2(4) . . . . ?
C23 C22 C28 F30 -173.8(3) . . . . ?
O21 C22 C28 F31 179.8(3) . . . . ?
C24 C22 C28 F31 62.2(4) . . . . ?
C23 C22 C28 F31 -52.4(4) . . . . ?
Sr1 O41 C42 C48 -65.9(3) . . . . ?
Sr1 O41 C42 C44 175.43(19) . . . . ?
Sr1 O41 C42 C43 57.1(3) . . . . ?
C9 N10 C43 C42 -105.9(3) . . . . ?
C11 N10 C43 C42 132.8(3) . . . . ?
Sr1 N10 C43 C42 15.5(3) . . . . ?
O41 C42 C43 N10 -46.8(3) . . . . ?
C48 C42 C43 N10 75.4(3) . . . . ?
C44 C42 C43 N10 -167.9(2) . . . . ?
Sr1 C42 C43 N10 -12.5(2) . . . . ?
O41 C42 C44 F45 -65.8(3) . . . . ?
C48 C42 C44 F45 175.1(3) . . . . ?
C43 C42 C44 F45 56.8(3) . . . . ?
Sr1 C42 C44 F45 -59.2(6) . . . . ?
O41 C42 C44 F47 52.9(4) . . . . ?
C48 C42 C44 F47 -66.2(3) . . . . ?
C43 C42 C44 F47 175.6(3) . . . . ?
Sr1 C42 C44 F47 59.6(5) . . . . ?
O41 C42 C44 F46 174.0(3) . . . . ?
C48 C42 C44 F46 55.0(4) . . . . ?
C43 C42 C44 F46 -63.3(3) . . . . ?
Sr1 C42 C44 F46 -179.3(3) . . . . ?
O41 C42 C48 F50 -69.6(3) . . . . ?
C44 C42 C48 F50 50.6(3) . . . . ?
C43 C42 C48 F50 165.9(3) . . . . ?
Sr1 C42 C48 F50 -107.3(2) . . . . ?
O41 C42 C48 F51 49.4(3) . . . . ?
C44 C42 C48 F51 169.6(2) . . . . ?
C43 C42 C48 F51 -75.2(3) . . . . ?
Sr1 C42 C48 F51 11.7(2) . . . . ?
O41 C42 C48 F49 168.4(2) . . . . ?
C44 C42 C48 F49 -71.4(3) . . . . ?
C43 C42 C48 F49 43.8(3) . . . . ?
Sr1 C42 C48 F49 130.7(2) . . . . ?
F50 C48 F51 Sr1 108.3(2) . . . . ?
F49 C48 F51 Sr1 -139.30(18) . . . . ?
C42 C48 F51 Sr1 -15.2(3) . . . . ?
