#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:49:08 +0100 (Sun 04 de Feb de 2024) $
#$Revision: 289480 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/48/7714847.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_7714847
loop_
_publ_author_name
'Bhattacharya, Priyabrata'
'Bag, Riya'
'Butcher, Ray J.'
'Behera, Snehanjali'
'Mondal, Biswajit'
'Goswami, Sanchita'
_publ_section_title
;
 Chemistry of a series of heterobimetallic complexes
 MnIII2(CaII/SrII)X₂ (X = Cl⁻,
 Br⁻).
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2324
_journal_page_last               2332
_journal_paper_doi               10.1039/d3dt01858j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C33 H40 Br2 Mn2 N2 O11 Sr'
_chemical_formula_sum            'C33 H40 Br2 Mn2 N2 O11 Sr'
_chemical_formula_weight         997.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2023-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.470(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2078(9)
_cell_length_b                   18.1152(13)
_cell_length_c                   16.8416(11)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.57
_cell_volume                     4197.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.1086
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.023
_exptl_absorpt_coefficient_mu    3.816
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Howard University
United States of America
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         12780
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0407
_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)+(0.0505P)²+2.9950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8691
_reflns_number_total             12780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01858j2.cif
_cod_data_source_block           2269165_sx
_cod_depositor_comments
'Adding full bibliography for 7714845--7714848.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714847
_shelx_shelxl_version_number     2019/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.56770(2) 0.21759(2) 0.29907(2) 0.01665(7) Uani 1 1 d D . . . .
Br1 Br 0.58333(2) 0.21544(2) 0.56640(2) 0.02371(8) Uani 1 1 d . . . . .
Br2 Br 0.54964(3) 0.08424(2) 0.17777(2) 0.02701(9) Uani 1 1 d . . . . .
Mn1 Mn 0.56638(3) 0.33350(3) 0.46848(3) 0.01697(10) Uani 1 1 d . . . . .
Mn2 Mn 0.64031(3) 0.31486(3) 0.14275(3) 0.01728(10) Uani 1 1 d D . . . .
O1A O 0.46958(15) 0.28907(12) 0.38289(13) 0.0180(4) Uani 1 1 d . . . . .
O2A O 0.37247(16) 0.21142(13) 0.25990(13) 0.0207(5) Uani 1 1 d . . . . .
O3A O 0.65164(16) 0.39714(13) 0.54006(13) 0.0202(5) Uani 1 1 d . . . . .
N1A N 0.46532(18) 0.38291(14) 0.51378(15) 0.0167(5) Uani 1 1 d . . . . .
C1A C 0.3750(2) 0.28256(17) 0.37676(18) 0.0156(6) Uani 1 1 d . . . . .
C2A C 0.3198(2) 0.24119(18) 0.31100(19) 0.0191(6) Uani 1 1 d . . . . .
C3A C 0.2208(2) 0.23195(19) 0.3004(2) 0.0230(7) Uani 1 1 d . . . . .
H3AA H 0.184506 0.203934 0.255354 0.028 Uiso 1 1 calc R U . . .
C4A C 0.1742(2) 0.2636(2) 0.3554(2) 0.0259(7) Uani 1 1 d . . . . .
H4AA H 0.106495 0.256125 0.348860 0.031 Uiso 1 1 calc R U . . .
C5A C 0.2261(2) 0.30568(19) 0.4193(2) 0.0230(7) Uani 1 1 d . . . . .
H5AA H 0.193666 0.327590 0.456368 0.028 Uiso 1 1 calc R U . . .
C6A C 0.3265(2) 0.31677(18) 0.43067(18) 0.0183(6) Uani 1 1 d . . . . .
C7A C 0.3169(3) 0.1742(2) 0.1876(2) 0.0327(9) Uani 1 1 d . . . . .
H7AA H 0.269067 0.208433 0.155020 0.049 Uiso 1 1 calc R U . . .
H7AB H 0.283179 0.131779 0.203801 0.049 Uiso 1 1 calc R U . . .
H7AC H 0.360672 0.157127 0.154723 0.049 Uiso 1 1 calc R U . . .
C8A C 0.3728(2) 0.36806(18) 0.49388(18) 0.0186(6) Uani 1 1 d . . . . .
H8AA H 0.332923 0.392771 0.523074 0.022 Uiso 1 1 calc R U . . .
C9A C 0.5072(2) 0.43736(17) 0.57267(17) 0.0175(6) Uani 1 1 d . . . . .
C10A C 0.4585(2) 0.48470(18) 0.61349(19) 0.0211(6) Uani 1 1 d . . . . .
H10A H 0.389786 0.482298 0.603817 0.025 Uiso 1 1 calc R U . . .
C11A C 0.5113(3) 0.53571(18) 0.66869(19) 0.0236(7) Uani 1 1 d . . . . .
H11A H 0.478839 0.568315 0.697159 0.028 Uiso 1 1 calc R U . . .
C12A C 0.6119(3) 0.53884(18) 0.68210(19) 0.0234(7) Uani 1 1 d . . . . .
H12A H 0.647721 0.573349 0.720462 0.028 Uiso 1 1 calc R U . . .
C13A C 0.6609(2) 0.49248(18) 0.64047(18) 0.0213(6) Uani 1 1 d . . . . .
H13A H 0.729598 0.495349 0.650131 0.026 Uiso 1 1 calc R U . . .
C14A C 0.6086(2) 0.44175(17) 0.58445(18) 0.0185(6) Uani 1 1 d . . . . .
O1B O 0.69872(15) 0.24400(12) 0.22387(13) 0.0178(4) Uani 1 1 d . . . . .
O2B O 0.74822(16) 0.16259(13) 0.35445(13) 0.0205(5) Uani 1 1 d . . . . .
O3B O 0.59072(16) 0.38407(13) 0.05936(13) 0.0221(5) Uani 1 1 d . . . . .
N1B N 0.75667(19) 0.31418(14) 0.09532(15) 0.0178(5) Uani 1 1 d . . . . .
C1B C 0.7868(2) 0.21361(17) 0.23833(18) 0.0166(6) Uani 1 1 d . . . . .
C2B C 0.8158(2) 0.16854(17) 0.30871(18) 0.0176(6) Uani 1 1 d . . . . .
C3B C 0.9061(2) 0.13575(18) 0.32861(19) 0.0207(6) Uani 1 1 d . . . . .
H3BA H 0.925396 0.107073 0.377200 0.025 Uiso 1 1 calc R U . . .
C4B C 0.9697(2) 0.14431(19) 0.2780(2) 0.0223(7) Uani 1 1 d . . . . .
H4BA H 1.030834 0.119961 0.290840 0.027 Uiso 1 1 calc R U . . .
C5B C 0.9431(2) 0.18823(18) 0.20944(19) 0.0199(6) Uani 1 1 d . . . . .
H5BA H 0.986682 0.194657 0.175419 0.024 Uiso 1 1 calc R U . . .
C6B C 0.8519(2) 0.22389(17) 0.18897(18) 0.0180(6) Uani 1 1 d . . . . .
C7B C 0.7833(3) 0.1354(2) 0.4367(2) 0.0327(9) Uani 1 1 d . . . . .
H7BA H 0.845673 0.158830 0.462295 0.049 Uiso 1 1 calc R U . . .
H7BB H 0.791938 0.081819 0.435441 0.049 Uiso 1 1 calc R U . . .
H7BC H 0.736096 0.147146 0.468516 0.049 Uiso 1 1 calc R U . . .
C8B C 0.8331(2) 0.27339(18) 0.11979(19) 0.0197(6) Uani 1 1 d . . . . .
H8BA H 0.881133 0.276303 0.089514 0.024 Uiso 1 1 calc R U . . .
C9B C 0.7429(2) 0.36472(17) 0.02876(18) 0.0197(6) Uani 1 1 d . . . . .
C10B C 0.8086(3) 0.37905(19) -0.01821(19) 0.0244(7) Uani 1 1 d . . . . .
H10B H 0.869263 0.354105 -0.007415 0.029 Uiso 1 1 calc R U . . .
C11B C 0.7839(3) 0.4306(2) -0.0813(2) 0.0296(8) Uani 1 1 d . . . . .
H11B H 0.827316 0.440134 -0.114759 0.036 Uiso 1 1 calc R U . . .
C12B C 0.6960(3) 0.4680(2) -0.0955(2) 0.0279(8) Uani 1 1 d . . . . .
H12B H 0.680445 0.503566 -0.138250 0.033 Uiso 1 1 calc R U . . .
C13B C 0.6304(3) 0.45431(19) -0.04850(19) 0.0249(7) Uani 1 1 d . . . . .
H13B H 0.570856 0.480762 -0.058483 0.030 Uiso 1 1 calc R U . . .
C14B C 0.6528(2) 0.40114(18) 0.01389(18) 0.0202(6) Uani 1 1 d . . . . .
O1S O 0.65294(15) 0.30557(13) 0.40825(13) 0.0195(5) Uani 1 1 d . . . . .
C1S C 0.7501(2) 0.3313(2) 0.4265(2) 0.0296(8) Uani 1 1 d . . . . .
H1SA H 0.782619 0.319194 0.483430 0.044 Uiso 1 1 calc R U . . .
H1SB H 0.750430 0.384916 0.418846 0.044 Uiso 1 1 calc R U . . .
H1SC H 0.784637 0.307550 0.389676 0.044 Uiso 1 1 calc R U . . .
O2S O 0.53095(16) 0.31070(14) 0.18593(14) 0.0231(5) Uani 1 1 d . . . . .
C2S C 0.4418(3) 0.3445(2) 0.1485(2) 0.0323(8) Uani 1 1 d . . . . .
H2SA H 0.452187 0.397339 0.141441 0.048 Uiso 1 1 calc R U . . .
H2SB H 0.396385 0.337951 0.183261 0.048 Uiso 1 1 calc R U . . .
H2SC H 0.414617 0.321848 0.094868 0.048 Uiso 1 1 calc R U . . .
O3S O 0.7171(2) 0.40148(14) 0.22923(16) 0.0324(6) Uani 1 1 d D . . . .
H3S H 0.7753(12) 0.3938(12) 0.253(2) 0.039 Uiso 1 1 d D U . . .
C3S C 0.6915(3) 0.4767(2) 0.2230(3) 0.0367(9) Uani 1 1 d D . . . .
H3SA H 0.698913 0.497234 0.278087 0.055 Uiso 1 1 calc R U . . .
H3SB H 0.623813 0.481860 0.191598 0.055 Uiso 1 1 calc R U . . .
H3SC H 0.734057 0.503307 0.195149 0.055 Uiso 1 1 calc R U . . .
O4S O 0.58809(18) 0.21506(13) 0.05781(14) 0.0239(5) Uani 1 1 d D . . . .
H4S H 0.592(2) 0.1769(8) 0.0859(12) 0.029 Uiso 1 1 d D U . . .
C4S C 0.5056(3) 0.2166(2) -0.0082(2) 0.0328(8) Uani 1 1 d D . . . .
H4SA H 0.504313 0.172355 -0.041906 0.049 Uiso 1 1 calc R U . . .
H4SB H 0.507626 0.260660 -0.041613 0.049 Uiso 1 1 calc R U . . .
H4SC H 0.447043 0.218047 0.012545 0.049 Uiso 1 1 calc R U . . .
O5S O 0.53903(19) 0.11932(14) 0.39900(14) 0.0287(5) Uani 1 1 d D . . . .
H5S H 0.537(3) 0.1436(9) 0.4394(11) 0.034 Uiso 1 1 d D U . . .
C5S C 0.5599(3) 0.0428(2) 0.4092(3) 0.0404(10) Uani 1 1 d D . . . .
H5SA H 0.505426 0.017431 0.423508 0.061 Uiso 1 1 calc R U . . .
H5SB H 0.619037 0.035654 0.453172 0.061 Uiso 1 1 calc R U . . .
H5SC H 0.569581 0.022331 0.357942 0.061 Uiso 1 1 calc R 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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O2S Sr1 O1S 95.79(8) . . ?
O2S Sr1 O1B 62.18(7) . . ?
O1S Sr1 O1B 88.06(7) . . ?
O2S Sr1 O5S 159.40(8) . . ?
O1S Sr1 O5S 95.01(8) . . ?
O1B Sr1 O5S 135.77(8) . . ?
O2S Sr1 O1A 92.30(7) . . ?
O1S Sr1 O1A 60.33(7) . . ?
O1B Sr1 O1A 138.05(7) . . ?
O5S Sr1 O1A 77.95(8) . . ?
O2S Sr1 O2A 80.49(7) . . ?
O1S Sr1 O2A 119.12(7) . . ?
O1B Sr1 O2A 136.38(7) . . ?
O5S Sr1 O2A 78.92(8) . . ?
O1A Sr1 O2A 59.16(7) . . ?
O2S Sr1 O2B 120.88(7) . . ?
O1S Sr1 O2B 74.76(7) . . ?
O1B Sr1 O2B 59.33(7) . . ?
O5S Sr1 O2B 78.96(8) . . ?
O1A Sr1 O2B 126.67(7) . . ?
O2A Sr1 O2B 154.82(7) . . ?
O2S Sr1 Br2 93.20(6) . . ?
O1S Sr1 Br2 156.23(5) . . ?
O1B Sr1 Br2 76.78(5) . . ?
O5S Sr1 Br2 83.77(6) . . ?
O1A Sr1 Br2 141.26(5) . . ?
O2A Sr1 Br2 84.06(5) . . ?
O2B Sr1 Br2 81.73(5) . . ?
O2S Sr1 Mn2 30.58(5) . . ?
O1S Sr1 Mn2 92.98(5) . . ?
O1B Sr1 Mn2 31.62(5) . . ?
O5S Sr1 Mn2 164.78(6) . . ?
O1A Sr1 Mn2 117.27(5) . . ?
O2A Sr1 Mn2 108.28(5) . . ?
O2B Sr1 Mn2 90.71(5) . . ?
Br2 Sr1 Mn2 83.693(13) . . ?
O2S Sr1 Mn1 99.88(6) . . ?
O1S Sr1 Mn1 29.72(5) . . ?
O1B Sr1 Mn1 116.15(5) . . ?
O5S Sr1 Mn1 81.29(6) . . ?
O1A Sr1 Mn1 31.41(5) . . ?
O2A Sr1 Mn1 90.55(5) . . ?
O2B Sr1 Mn1 97.85(5) . . ?
Br2 Sr1 Mn1 164.847(14) . . ?
Mn2 Sr1 Mn1 111.457(15) . . ?
O2S Sr1 H5S 154.8(6) . . ?
O1S Sr1 H5S 80.6(5) . . ?
O1B Sr1 H5S 141.8(8) . . ?
O5S Sr1 H5S 16.3(2) . . ?
O1A Sr1 H5S 64.1(4) . . ?
O2A Sr1 H5S 79.6(8) . . ?
O2B Sr1 H5S 82.5(8) . . ?
Br2 Sr1 H5S 100.0(3) . . ?
Mn2 Sr1 H5S 171.7(8) . . ?
Mn1 Sr1 H5S 65.0(3) . . ?
O1S Mn1 O3A 96.28(10) . . ?
O1S Mn1 O1A 85.56(9) . . ?
O3A Mn1 O1A 166.99(10) . . ?
O1S Mn1 N1A 166.34(11) . . ?
O3A Mn1 N1A 83.66(10) . . ?
O1A Mn1 N1A 91.52(10) . . ?
O1S Mn1 Br1 98.61(8) . . ?
O3A Mn1 Br1 98.68(7) . . ?
O1A Mn1 Br1 93.76(7) . . ?
N1A Mn1 Br1 94.90(8) . . ?
O1S Mn1 Sr1 42.17(7) . . ?
O3A Mn1 Sr1 138.45(7) . . ?
O1A Mn1 Sr1 44.66(7) . . ?
N1A Mn1 Sr1 136.16(7) . . ?
Br1 Mn1 Sr1 90.279(16) . . ?
O2S Mn2 O3B 97.13(10) . . ?
O2S Mn2 O1B 87.10(9) . . ?
O3B Mn2 O1B 175.74(10) . . ?
O2S Mn2 N1B 177.28(11) . . ?
O3B Mn2 N1B 84.22(10) . . ?
O1B Mn2 N1B 91.53(10) . . ?
O2S Mn2 O3S 95.31(11) . . ?
O3B Mn2 O3S 92.83(10) . . ?
O1B Mn2 O3S 87.22(9) . . ?
N1B Mn2 O3S 86.97(11) . . ?
O2S Mn2 O4S 92.27(10) . . ?
O3B Mn2 O4S 93.26(9) . . ?
O1B Mn2 O4S 86.09(9) . . ?
N1B Mn2 O4S 85.28(10) . . ?
O3S Mn2 O4S 169.61(9) . . ?
O2S Mn2 Sr1 42.73(7) . . ?
O3B Mn2 Sr1 139.82(7) . . ?
O1B Mn2 Sr1 44.40(6) . . ?
N1B Mn2 Sr1 135.80(8) . . ?
O3S Mn2 Sr1 92.90(7) . . ?
O4S Mn2 Sr1 87.86(6) . . ?
C1A O1A Mn1 128.48(19) . . ?
C1A O1A Sr1 126.20(18) . . ?
Mn1 O1A Sr1 103.92(9) . . ?
C2A O2A C7A 116.1(2) . . ?
C2A O2A Sr1 121.08(17) . . ?
C7A O2A Sr1 122.70(19) . . ?
C14A O3A Mn1 114.57(19) . . ?
C8A N1A C9A 122.9(3) . . ?
C8A N1A Mn1 125.8(2) . . ?
C9A N1A Mn1 111.25(19) . . ?
O1A C1A C2A 117.7(3) . . ?
O1A C1A C6A 123.9(3) . . ?
C2A C1A C6A 118.4(3) . . ?
O2A C2A C3A 124.3(3) . . ?
O2A C2A C1A 114.6(3) . . ?
C3A C2A C1A 121.1(3) . . ?
C2A C3A C4A 120.1(3) . . ?
C2A C3A H3AA 119.9 . . ?
C4A C3A H3AA 119.9 . . ?
C5A C4A C3A 120.0(3) . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C4A C5A C6A 120.9(3) . . ?
C4A C5A H5AA 119.5 . . ?
C6A C5A H5AA 119.5 . . ?
C5A C6A C1A 119.5(3) . . ?
C5A C6A C8A 116.9(3) . . ?
C1A C6A C8A 123.4(3) . . ?
O2A C7A H7AA 109.5 . . ?
O2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A C6A 124.7(3) . . ?
N1A C8A H8AA 117.7 . . ?
C6A C8A H8AA 117.7 . . ?
C10A C9A C14A 121.0(3) . . ?
C10A C9A N1A 127.0(3) . . ?
C14A C9A N1A 111.9(3) . . ?
C9A C10A C11A 119.3(3) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A C12A 119.8(3) . . ?
C10A C11A H11A 120.1 . . ?
C12A C11A H11A 120.1 . . ?
C13A C12A C11A 121.2(3) . . ?
C13A C12A H12A 119.4 . . ?
C11A C12A H12A 119.4 . . ?
C12A C13A C14A 119.5(3) . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A H13A 120.2 . . ?
O3A C14A C13A 122.2(3) . . ?
O3A C14A C9A 118.6(3) . . ?
C13A C14A C9A 119.2(3) . . ?
C1B O1B Mn2 129.02(19) . . ?
C1B O1B Sr1 126.99(18) . . ?
Mn2 O1B Sr1 103.98(9) . . ?
C2B O2B C7B 116.4(2) . . ?
C2B O2B Sr1 120.94(17) . . ?
C7B O2B Sr1 122.1(2) . . ?
C14B O3B Mn2 113.73(19) . . ?
C8B N1B C9B 123.9(3) . . ?
C8B N1B Mn2 125.9(2) . . ?
C9B N1B Mn2 110.2(2) . . ?
O1B C1B C6B 124.4(3) . . ?
O1B C1B C2B 117.1(3) . . ?
C6B C1B C2B 118.5(3) . . ?
O2B C2B C3B 124.6(3) . . ?
O2B C2B C1B 114.7(3) . . ?
C3B C2B C1B 120.7(3) . . ?
C2B C3B C4B 120.6(3) . . ?
C2B C3B H3BA 119.7 . . ?
C4B C3B H3BA 119.7 . . ?
C5B C4B C3B 119.5(3) . . ?
C5B C4B H4BA 120.2 . . ?
C3B C4B H4BA 120.2 . . ?
C4B C5B C6B 120.8(3) . . ?
C4B C5B H5BA 119.6 . . ?
C6B C5B H5BA 119.6 . . ?
C1B C6B C5B 119.7(3) . . ?
C1B C6B C8B 123.1(3) . . ?
C5B C6B C8B 117.1(3) . . ?
O2B C7B H7BA 109.5 . . ?
O2B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
O2B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N1B C8B C6B 125.8(3) . . ?
N1B C8B H8BA 117.1 . . ?
C6B C8B H8BA 117.1 . . ?
C10B C9B C14B 121.5(3) . . ?
C10B C9B N1B 126.1(3) . . ?
C14B C9B N1B 112.5(3) . . ?
C9B C10B C11B 118.9(3) . . ?
C9B C10B H10B 120.6 . . ?
C11B C10B H10B 120.6 . . ?
C12B C11B C10B 120.2(3) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C13B C12B C11B 121.2(3) . . ?
C13B C12B H12B 119.4 . . ?
C11B C12B H12B 119.4 . . ?
C12B C13B C14B 119.4(3) . . ?
C12B C13B H13B 120.3 . . ?
C14B C13B H13B 120.3 . . ?
O3B C14B C13B 121.9(3) . . ?
O3B C14B C9B 119.3(3) . . ?
C13B C14B C9B 118.8(3) . . ?
C1S O1S Mn1 122.5(2) . . ?
C1S O1S Sr1 129.38(19) . . ?
Mn1 O1S Sr1 108.11(9) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S Mn2 123.4(2) . . ?
C2S O2S Sr1 128.9(2) . . ?
Mn2 O2S Sr1 106.70(9) . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S O3S Mn2 123.9(2) . . ?
C3S O3S H3S 113.7(15) . . ?
Mn2 O3S H3S 117.6(14) . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S O4S Mn2 123.5(2) . . ?
C4S O4S H4S 113.4(15) . . ?
Mn2 O4S H4S 109.4(14) . . ?
O4S C4S H4SA 109.5 . . ?
O4S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O4S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S O5S Sr1 134.3(2) . . ?
C5S O5S H5S 118.4(14) . . ?
Sr1 O5S H5S 102.6(13) . . ?
O5S C5S H5SA 109.5 . . ?
O5S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
O5S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
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 O2S 2.500(2) . ?
Sr1 O1S 2.505(2) . ?
Sr1 O1B 2.545(2) . ?
Sr1 O5S 2.551(2) . ?
Sr1 O1A 2.568(2) . ?
Sr1 O2A 2.688(2) . ?
Sr1 O2B 2.692(2) . ?
Sr1 Br2 3.1326(5) . ?
Sr1 Mn2 3.5295(6) . ?
Sr1 Mn1 3.5463(6) . ?
Sr1 H5S 2.845(16) . ?
Br1 Mn1 2.6745(6) . ?
Mn1 O1S 1.850(2) . ?
Mn1 O3A 1.876(2) . ?
Mn1 O1A 1.904(2) . ?
Mn1 N1A 1.998(3) . ?
Mn2 O2S 1.874(2) . ?
Mn2 O3B 1.883(2) . ?
Mn2 O1B 1.907(2) . ?
Mn2 N1B 2.008(3) . ?
Mn2 O3S 2.232(3) . ?
Mn2 O4S 2.310(2) . ?
O1A C1A 1.326(4) . ?
O2A C2A 1.383(4) . ?
O2A C7A 1.443(4) . ?
O3A C14A 1.347(4) . ?
N1A C8A 1.301(4) . ?
N1A C9A 1.420(4) . ?
C1A C2A 1.403(4) . ?
C1A C6A 1.413(4) . ?
C2A C3A 1.384(4) . ?
C3A C4A 1.390(5) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.373(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.405(4) . ?
C5A H5AA 0.9500 . ?
C6A C8A 1.442(4) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.387(4) . ?
C9A C14A 1.407(4) . ?
C10A C11A 1.390(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.391(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.388(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.391(4) . ?
C13A H13A 0.9500 . ?
O1B C1B 1.333(4) . ?
O2B C2B 1.377(4) . ?
O2B C7B 1.437(4) . ?
O3B C14B 1.341(4) . ?
N1B C8B 1.293(4) . ?
N1B C9B 1.422(4) . ?
C1B C6B 1.401(4) . ?
C1B C2B 1.413(4) . ?
C2B C3B 1.378(4) . ?
C3B C4B 1.396(5) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.375(5) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.412(4) . ?
C5B H5BA 0.9500 . ?
C6B C8B 1.441(4) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.390(5) . ?
C9B C14B 1.406(5) . ?
C10B C11B 1.392(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.388(5) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.388(5) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.402(4) . ?
C13B H13B 0.9500 . ?
O1S C1S 1.417(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S C2S 1.407(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O3S C3S 1.407(4) . ?
O3S H3S 0.836(9) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O4S C4S 1.400(4) . ?
O4S H4S 0.831(9) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O5S C5S 1.420(5) . ?
O5S H5S 0.818(9) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
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
_geom_hbond_publ_flag
C7A H7AA Br1 0.98 3.02 3.973(4) 164.4 4_565 yes
C7A H7AC Br2 0.98 2.93 3.727(4) 139.2 . yes
C8B H8BA Br1 0.95 3.00 3.884(3) 155.9 4_665 yes
O4S H4S Br2 0.831(9) 2.459(17) 3.248(2) 159(3) . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1S Mn1 O3A C14A 166.6(2) . . . . ?
O1A Mn1 O3A C14A 69.1(5) . . . . ?
N1A Mn1 O3A C14A 0.3(2) . . . . ?
Br1 Mn1 O3A C14A -93.7(2) . . . . ?
Sr1 Mn1 O3A C14A 165.94(16) . . . . ?
Mn1 O1A C1A C2A -174.1(2) . . . . ?
Sr1 O1A C1A C2A -9.9(4) . . . . ?
Mn1 O1A C1A C6A 8.1(4) . . . . ?
Sr1 O1A C1A C6A 172.4(2) . . . . ?
C7A O2A C2A C3A 5.6(5) . . . . ?
Sr1 O2A C2A C3A -171.4(2) . . . . ?
C7A O2A C2A C1A -174.6(3) . . . . ?
Sr1 O2A C2A C1A 8.4(4) . . . . ?
O1A C1A C2A O2A 0.3(4) . . . . ?
C6A C1A C2A O2A 178.2(3) . . . . ?
O1A C1A C2A C3A -179.9(3) . . . . ?
C6A C1A C2A C3A -2.0(5) . . . . ?
O2A C2A C3A C4A 179.5(3) . . . . ?
C1A C2A C3A C4A -0.3(5) . . . . ?
C2A C3A C4A C5A 1.7(5) . . . . ?
C3A C4A C5A C6A -0.7(5) . . . . ?
C4A C5A C6A C1A -1.6(5) . . . . ?
C4A C5A C6A C8A 173.5(3) . . . . ?
O1A C1A C6A C5A -179.3(3) . . . . ?
C2A C1A C6A C5A 2.9(5) . . . . ?
O1A C1A C6A C8A 5.9(5) . . . . ?
C2A C1A C6A C8A -171.8(3) . . . . ?
C9A N1A C8A C6A 175.7(3) . . . . ?
Mn1 N1A C8A C6A -4.9(4) . . . . ?
C5A C6A C8A N1A 177.9(3) . . . . ?
C1A C6A C8A N1A -7.2(5) . . . . ?
C8A N1A C9A C10A -3.9(5) . . . . ?
Mn1 N1A C9A C10A 176.6(3) . . . . ?
C8A N1A C9A C14A 178.7(3) . . . . ?
Mn1 N1A C9A C14A -0.7(3) . . . . ?
C14A C9A C10A C11A -1.9(5) . . . . ?
N1A C9A C10A C11A -179.1(3) . . . . ?
C9A C10A C11A C12A 0.2(5) . . . . ?
C10A C11A C12A C13A 0.9(5) . . . . ?
C11A C12A C13A C14A -0.2(5) . . . . ?
Mn1 O3A C14A C13A -179.9(2) . . . . ?
Mn1 O3A C14A C9A -0.8(4) . . . . ?
C12A C13A C14A O3A 177.6(3) . . . . ?
C12A C13A C14A C9A -1.5(5) . . . . ?
C10A C9A C14A O3A -176.5(3) . . . . ?
N1A C9A C14A O3A 1.0(4) . . . . ?
C10A C9A C14A C13A 2.6(5) . . . . ?
N1A C9A C14A C13A -179.9(3) . . . . ?
O2S Mn2 O3B C14B 179.9(2) . . . . ?
N1B Mn2 O3B C14B -2.5(2) . . . . ?
O3S Mn2 O3B C14B 84.1(2) . . . . ?
O4S Mn2 O3B C14B -87.4(2) . . . . ?
Sr1 Mn2 O3B C14B -177.98(16) . . . . ?
Mn2 O1B C1B C6B -6.5(4) . . . . ?
Sr1 O1B C1B C6B 172.3(2) . . . . ?
Mn2 O1B C1B C2B 173.0(2) . . . . ?
Sr1 O1B C1B C2B -8.2(4) . . . . ?
C7B O2B C2B C3B 15.3(5) . . . . ?
Sr1 O2B C2B C3B -173.3(2) . . . . ?
C7B O2B C2B C1B -163.2(3) . . . . ?
Sr1 O2B C2B C1B 8.3(3) . . . . ?
O1B C1B C2B O2B -0.7(4) . . . . ?
C6B C1B C2B O2B 178.8(3) . . . . ?
O1B C1B C2B C3B -179.2(3) . . . . ?
C6B C1B C2B C3B 0.3(5) . . . . ?
O2B C2B C3B C4B 179.4(3) . . . . ?
C1B C2B C3B C4B -2.3(5) . . . . ?
C2B C3B C4B C5B 2.6(5) . . . . ?
C3B C4B C5B C6B -0.9(5) . . . . ?
O1B C1B C6B C5B -179.2(3) . . . . ?
C2B C1B C6B C5B 1.3(4) . . . . ?
O1B C1B C6B C8B 4.8(5) . . . . ?
C2B C1B C6B C8B -174.7(3) . . . . ?
C4B C5B C6B C1B -1.0(5) . . . . ?
C4B C5B C6B C8B 175.3(3) . . . . ?
C9B N1B C8B C6B 177.2(3) . . . . ?
Mn2 N1B C8B C6B -4.0(5) . . . . ?
C1B C6B C8B N1B 0.7(5) . . . . ?
C5B C6B C8B N1B -175.4(3) . . . . ?
C8B N1B C9B C10B -1.4(5) . . . . ?
Mn2 N1B C9B C10B 179.6(3) . . . . ?
C8B N1B C9B C14B 178.9(3) . . . . ?
Mn2 N1B C9B C14B -0.1(3) . . . . ?
C14B C9B C10B C11B -0.1(5) . . . . ?
N1B C9B C10B C11B -179.8(3) . . . . ?
C9B C10B C11B C12B 1.4(5) . . . . ?
C10B C11B C12B C13B -1.0(5) . . . . ?
C11B C12B C13B C14B -0.8(5) . . . . ?
Mn2 O3B C14B C13B -176.9(2) . . . . ?
Mn2 O3B C14B C9B 3.3(4) . . . . ?
C12B C13B C14B O3B -177.8(3) . . . . ?
C12B C13B C14B C9B 2.0(5) . . . . ?
C10B C9B C14B O3B 178.2(3) . . . . ?
N1B C9B C14B O3B -2.0(4) . . . . ?
C10B C9B C14B C13B -1.6(5) . . . . ?
N1B C9B C14B C13B 178.1(3) . . . . ?
O3A Mn1 O1S C1S 1.8(3) . . . . ?
O1A Mn1 O1S C1S 168.8(3) . . . . ?
N1A Mn1 O1S C1S 90.8(5) . . . . ?
Br1 Mn1 O1S C1S -98.0(3) . . . . ?
Sr1 Mn1 O1S C1S -178.8(3) . . . . ?
O3A Mn1 O1S Sr1 -179.39(10) . . . . ?
O1A Mn1 O1S Sr1 -12.33(10) . . . . ?
N1A Mn1 O1S Sr1 -90.4(4) . . . . ?
Br1 Mn1 O1S Sr1 80.81(8) . . . . ?
O3B Mn2 O2S C2S 8.5(3) . . . . ?
O1B Mn2 O2S C2S -171.0(3) . . . . ?
O3S Mn2 O2S C2S 102.1(3) . . . . ?
O4S Mn2 O2S C2S -85.0(3) . . . . ?
Sr1 Mn2 O2S C2S -169.4(3) . . . . ?
O3B Mn2 O2S Sr1 177.94(10) . . . . ?
O1B Mn2 O2S Sr1 -1.59(10) . . . . ?
O3S Mn2 O2S Sr1 -88.52(11) . . . . ?
O4S Mn2 O2S Sr1 84.37(10) . . . . ?
