#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:54:14 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062078.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_7062078
loop_
_publ_author_name
'Wu, Yu-Li'
'Hou, Guo-Liang'
'Cui, Hai-Xia'
'Chen, Lei'
'Zhou, Hui-Di'
'Chen, Jian-Min'
_publ_section_title
;
 Development and mechanism of a fluorescent probe for a Mn(ii) ionic
 complex capable of recognizing chloroform vapor molecules
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22509
_journal_page_last               22512
_journal_paper_doi               10.1039/D2NJ04869H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'Br4 Mn1, 2(C19 H18 P1), C1 H1 Cl3'
_chemical_formula_sum            'C39 H37 Br4 Cl3 Mn P2'
_chemical_formula_weight         1048.55
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2c9jw3
_audit_creation_date             2022-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-02 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   10.852(4)
_cell_length_b                   10.852(4)
_cell_length_c                   41.832(14)
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.22
_cell_volume                     4266(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            20862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.947
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.346
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.6898.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0444
_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)+(0.0353P)²+3.6402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3127
_reflns_number_total             5040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04869h2.cif
_cod_data_source_block           2_a
_cod_depositor_comments
'Adding full bibliography for 7062077--7062078.cif.'
_cod_database_code               7062078
_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_max   0.477
_shelx_estimated_absorpt_t_min   0.356
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.81414
 0.18586
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H28A(0.3333) H28B(0.3333) H28C(0.3333) H21A(0.3333) H21B(0.3333)
 H21C(0.3333) H14A(0.3333) H14B(0.3333) H14C(0.3333) H7A(0.3333) H7B(0.3333)
 H7C(0.3333)
4.a Ternary CH refined with riding coordinates:
 C29(H29), C30(H30)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C13(H13), C12(H12), C2(H2), C1(H1), C6(H6), C5(H5),
 C3(H3), C17(H17), C15(H15), C16(H16), C20(H20), C18(H18), C23(H23), C22(H22),
 C27(H27), C26(H26), C24(H24)
4.c Fitted hexagon refined as free rotating group:
 C11(C10,C9,C8,C13,C12), C2(C1,C6,C5,C4,C3), C17(C15,C16,C20,C19,C18), C23(C22,
 C27,C26,C25,C24)
4.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
Br4 Br 0.44872(15) 0.11614(15) 0.20818(3) 0.0854(4) Uani 1 1 d . . . . .
Br1 Br 0.21834(15) 0.21725(15) 0.44905(3) 0.0843(4) Uani 1 1 d . . . . .
Br2 Br 0.000000 0.000000 0.36936(5) 0.0935(8) Uani 1 3 d S T P . .
Br3 Br 0.666667 0.333333 0.28809(5) 0.0979(9) Uani 1 3 d S T P . .
Mn1 Mn 0.000000 0.000000 0.42816(8) 0.0645(10) Uani 1 3 d S T P . .
Mn2 Mn 0.666667 0.333333 0.22939(8) 0.0671(10) Uani 1 3 d S T P . .
P007 P 0.333333 -0.333333 0.40330(11) 0.0495(11) Uani 1 3 d S T P . .
P008 P 0.666667 0.333333 0.48751(12) 0.0561(13) Uani 1 3 d S T P . .
P009 P 0.333333 -0.333333 0.25393(11) 0.0493(11) Uani 1 3 d S T P . .
P00A P 0.000000 0.000000 0.16837(12) 0.0600(14) Uani 1 3 d S T P . .
Cl1 Cl 0.5010(5) 0.2085(5) 0.11465(15) 0.1478(19) Uani 1 1 d . . . . .
Cl2 Cl 0.0026(6) -0.1485(6) 0.54437(17) 0.179(2) Uani 1 1 d . . . . .
C11 C 0.4030(7) -0.1568(6) 0.38928(16) 0.047(2) Uani 1 1 d G . . . .
C10 C 0.5083(7) -0.1024(7) 0.36596(16) 0.058(3) Uani 1 1 d G . . . .
H10 H 0.548260 -0.155922 0.358870 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5539(7) 0.0319(7) 0.35323(16) 0.066(3) Uani 1 1 d G . . . .
H9 H 0.624415 0.068302 0.337625 0.079 Uiso 1 1 calc R U . . .
C8 C 0.4942(8) 0.1119(6) 0.36382(19) 0.066(3) Uani 1 1 d G . . . .
H8 H 0.524751 0.201810 0.355304 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3889(8) 0.0576(8) 0.3871(2) 0.072(4) Uani 1 1 d G . . . .
H13 H 0.348931 0.111095 0.394229 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3433(7) -0.0768(8) 0.39987(16) 0.063(3) Uani 1 1 d G . . . .
H12 H 0.272774 -0.113130 0.415475 0.076 Uiso 1 1 calc R U . . .
C2 C 0.6982(7) -0.1888(8) 0.30439(16) 0.066(3) Uani 1 1 d G . . . .
H2 H 0.734093 -0.223205 0.320044 0.079 Uiso 1 1 calc R U . . .
C1 C 0.7786(6) -0.0489(7) 0.29394(19) 0.073(4) Uani 1 1 d G . . . .
H1 H 0.868194 0.010280 0.302602 0.088 Uiso 1 1 calc R U . . .
C6 C 0.7250(7) 0.0025(5) 0.2705(2) 0.068(4) Uani 1 1 d G . . . .
H6 H 0.778741 0.096112 0.263552 0.082 Uiso 1 1 calc R U . . .
C5 C 0.5910(7) -0.0859(7) 0.25760(15) 0.060(3) Uani 1 1 d G . . . .
H5 H 0.555188 -0.051539 0.241943 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5107(6) -0.2258(6) 0.26805(15) 0.048(2) Uani 1 1 d G . . . .
C3 C 0.5643(7) -0.2773(6) 0.29144(16) 0.055(3) Uani 1 1 d G . . . .
H3 H 0.510536 -0.370859 0.298434 0.066 Uiso 1 1 calc R U . . .
C29 C 0.666667 0.333333 0.1277(5) 0.087(7) Uani 1 3 d S T P . .
H29 H 0.666671 0.333336 0.151141 0.104 Uiso 1 3 calc R U P . .
C28 C 0.000000 0.000000 0.2109(7) 0.112(14) Uani 1 3 d S T P . .
H28A H 0.090677 0.017230 0.218519 0.167 Uiso 0.3333 1 calc R U P . .
H28B H -0.073447 -0.090677 0.218519 0.167 Uiso 0.3333 1 calc R U P . .
H28C H -0.017230 0.073447 0.218519 0.167 Uiso 0.3333 1 calc R U P . .
C17 C 0.5130(9) -0.0204(9) 0.5421(2) 0.093(5) Uani 1 1 d G . . . .
H17 H 0.541921 -0.051217 0.559784 0.112 Uiso 1 1 calc R U . . .
C15 C 0.3798(8) -0.1078(7) 0.5286(2) 0.090(5) Uani 1 1 d G . . . .
H15 H 0.319707 -0.196979 0.537358 0.108 Uiso 1 1 calc R U . . .
C16 C 0.3366(7) -0.0617(9) 0.5021(2) 0.083(4) Uani 1 1 d G . . . .
H16 H 0.247506 -0.120168 0.493145 0.099 Uiso 1 1 calc R U . . .
C20 C 0.4265(9) 0.0716(10) 0.48908(17) 0.071(4) Uani 1 1 d G . . . .
H20 H 0.397517 0.102405 0.471357 0.085 Uiso 1 1 calc R U . . .
C19 C 0.5596(8) 0.1589(7) 0.50252(18) 0.055(3) Uani 1 1 d G . . . .
C18 C 0.6029(7) 0.1129(8) 0.52901(19) 0.072(3) Uani 1 1 d G . . . .
H18 H 0.691934 0.171360 0.537995 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1990(8) -0.1552(10) 0.1143(2) 0.095(5) Uani 1 1 d G . . . .
H23 H 0.258430 -0.126517 0.096557 0.114 Uiso 1 1 calc R U . . .
C22 C 0.1533(10) -0.2881(9) 0.1279(2) 0.097(5) Uani 1 1 d G U . . .
H22 H 0.182271 -0.348382 0.119143 0.117 Uiso 1 1 calc R U . . .
C27 C 0.0645(10) -0.3309(7) 0.1544(2) 0.094(4) Uani 1 1 d G U . . .
H27 H 0.033954 -0.419839 0.163473 0.113 Uiso 1 1 calc R U . . .
C26 C 0.0212(8) -0.2408(9) 0.16745(18) 0.085(5) Uani 1 1 d G . . . .
H26 H -0.038205 -0.269432 0.185216 0.102 Uiso 1 1 calc R U . . .
C25 C 0.0669(8) -0.1079(8) 0.15391(18) 0.055(3) Uani 1 1 d G . . . .
C24 C 0.1557(8) -0.0650(7) 0.12735(19) 0.075(4) Uani 1 1 d G . . . .
H24 H 0.186269 0.023892 0.118300 0.091 Uiso 1 1 calc R U . . .
C21 C 0.666667 0.333333 0.4453(6) 0.102(11) Uani 1 3 d S T P . .
H21A H 0.661583 0.247500 0.437607 0.152 Uiso 0.3333 1 calc R U P . .
H21B H 0.752500 0.414083 0.437607 0.152 Uiso 0.3333 1 calc R U P . .
H21C H 0.585917 0.338416 0.437607 0.152 Uiso 0.3333 1 calc R U P . .
C14 C 0.333333 -0.333333 0.4461(5) 0.083(9) Uani 1 3 d S T P . .
H14A H 0.426386 -0.265297 0.453735 0.125 Uiso 0.3333 1 calc R U P . .
H14B H 0.308316 -0.426386 0.453735 0.125 Uiso 0.3333 1 calc R U P . .
H14C H 0.265297 -0.308316 0.453735 0.125 Uiso 0.3333 1 calc R U P . .
C7 C 0.333333 -0.333333 0.2115(5) 0.075(7) Uani 1 3 d S T P . .
H7A H 0.361633 -0.239458 0.203840 0.112 Uiso 0.3333 1 calc R U P . .
H7B H 0.239458 -0.398909 0.203840 0.112 Uiso 0.3333 1 calc R U P . .
H7C H 0.398909 -0.361633 0.203840 0.112 Uiso 0.3333 1 calc R U P . .
C30 C 0.000000 0.000000 0.5310(6) 0.113(10) Uani 1 3 d S T P . .
H30 H 0.000000 0.000003 0.507609 0.135 Uiso 1 3 calc R U P . .
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'
Br Br -0.2901 2.4595 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
Br1 Mn1 Br1 108.64(8) 2 . ?
Br1 Mn1 Br1 108.64(8) 3 . ?
Br1 Mn1 Br1 108.64(8) 3 2 ?
Br2 Mn1 Br1 110.29(8) . . ?
Br2 Mn1 Br1 110.29(8) . 2 ?
Br2 Mn1 Br1 110.29(8) . 3 ?
Br4 Mn2 Br4 108.32(8) 2_655 . ?
Br4 Mn2 Br4 108.32(8) 3_665 . ?
Br4 Mn2 Br4 108.32(8) 2_655 3_665 ?
Br3 Mn2 Br4 110.60(8) . . ?
Br3 Mn2 Br4 110.59(8) . 2_655 ?
Br3 Mn2 Br4 110.59(8) . 3_665 ?
C11 P007 C11 109.6(3) 2_545 . ?
C11 P007 C11 109.6(3) 2_545 3_655 ?
C11 P007 C11 109.6(3) . 3_655 ?
C11 P007 C14 109.3(3) . . ?
C11 P007 C14 109.3(3) 3_655 . ?
C11 P007 C14 109.3(3) 2_545 . ?
C19 P008 C19 108.1(6) . 2_655 ?
C19 P008 C19 108.1(6) . 3_665 ?
C19 P008 C19 108.1(6) 2_655 3_665 ?
C21 P008 C19 110.8(6) . 2_655 ?
C21 P008 C19 110.8(6) . 3_665 ?
C21 P008 C19 110.8(3) . . ?
C4 P009 C4 109.6(5) . 2_545 ?
C4 P009 C4 109.6(5) . 3_655 ?
C4 P009 C4 109.6(5) 2_545 3_655 ?
C7 P009 C4 109.4(6) . 3_655 ?
C7 P009 C4 109.4(5) . 2_545 ?
C7 P009 C4 109.4(3) . . ?
C25 P00A C28 110.0(6) 3 . ?
C25 P00A C28 110.0(3) . . ?
C25 P00A C28 110.0(6) 2 . ?
C25 P00A C25 108.9(6) . 3 ?
C25 P00A C25 108.9(6) 3 2 ?
C25 P00A C25 108.9(6) . 2 ?
C10 C11 P007 120.5(4) . . ?
C10 C11 C12 120.0 . . ?
C12 C11 P007 119.3(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C13 120.0 . . ?
C13 C8 H8 120.0 . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 P009 119.6(4) . . ?
C3 C4 P009 120.2(4) . . ?
C3 C4 C5 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
Cl1 C29 Cl1 110.3(7) . 3_665 ?
Cl1 C29 Cl1 110.3(7) . 2_655 ?
Cl1 C29 Cl1 110.3(7) 2_655 3_665 ?
Cl1 C29 H29 108.6 2_655 . ?
Cl1 C29 H29 108.6 3_665 . ?
Cl1 C29 H29 108.6 . . ?
P00A C28 H28A 109.5 . . ?
P00A C28 H28B 109.5 . . ?
P00A C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C17 H17 120.0 . . ?
C15 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C15 H15 120.0 . . ?
C16 C15 C17 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C20 120.0 . . ?
C20 C16 H16 120.0 . . ?
C16 C20 H20 120.0 . . ?
C19 C20 C16 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 P008 119.3(5) . . ?
C20 C19 C18 120.0 . . ?
C18 C19 P008 120.5(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C27 120.0 . . ?
C27 C22 H22 120.0 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 P00A 119.8(5) . . ?
C24 C25 P00A 119.9(5) . . ?
C24 C25 C26 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
P008 C21 H21A 109.5 . . ?
P008 C21 H21B 109.5 . . ?
P008 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P007 C14 H14A 109.5 . . ?
P007 C14 H14B 109.5 . . ?
P007 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P009 C7 H7A 109.5 . . ?
P009 C7 H7B 109.5 . . ?
P009 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Cl2 C30 Cl2 110.0(8) . 2 ?
Cl2 C30 Cl2 110.0(8) 2 3 ?
Cl2 C30 Cl2 110.0(8) . 3 ?
Cl2 C30 H30 108.9 . . ?
Cl2 C30 H30 108.9 3 . ?
Cl2 C30 H30 108.9 2 . ?
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
Br4 Mn2 2.5222(19) . ?
Br1 Mn1 2.5199(19) . ?
Br2 Mn1 2.459(4) . ?
Br3 Mn2 2.455(4) . ?
P007 C11 1.772(5) 3_655 ?
P007 C11 1.772(5) . ?
P007 C11 1.772(5) 2_545 ?
P007 C14 1.79(2) . ?
P008 C19 1.768(9) 2_655 ?
P008 C19 1.768(6) . ?
P008 C19 1.768(10) 3_665 ?
P008 C21 1.77(3) . ?
P009 C4 1.780(8) 3_655 ?
P009 C4 1.780(5) . ?
P009 C4 1.780(9) 2_545 ?
P009 C7 1.78(2) . ?
P00A C28 1.78(3) . ?
P00A C25 1.764(10) 3 ?
P00A C25 1.764(6) . ?
P00A C25 1.764(10) 2 ?
Cl1 C29 1.712(9) . ?
Cl2 C30 1.719(10) . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 H1 0.9300 . ?
C1 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C29 H29 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C15 1.3900 . ?
C17 C18 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C23 C24 1.3900 . ?
C22 H22 0.9300 . ?
C22 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C30 H30 0.9800 . ?
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
P007 C11 C10 C9 174.7(5) . . . . ?
P007 C11 C12 C13 -174.8(5) . . . . ?
P008 C19 C18 C17 175.1(6) . . . . ?
P009 C4 C3 C2 -174.4(5) . . . . ?
P00A C25 C24 C23 -174.7(6) . . . . ?
C11 P007 C11 C10 11.2(6) 3_655 . . . ?
C11 P007 C11 C10 -109.1(3) 2_545 . . . ?
C11 P007 C11 C12 65.6(6) 2_545 . . . ?
C11 P007 C11 C12 -174.0(4) 3_655 . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 P009 174.5(5) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 P009 C4 C5 174.2(5) 3_655 . . . ?
C4 P009 C4 C5 -65.5(9) 2_545 . . . ?
C4 P009 C4 C3 108.9(4) 2_545 . . . ?
C4 P009 C4 C3 -11.3(7) 3_655 . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C28 P00A C25 C26 44.8(4) . . . . ?
C28 P00A C25 C24 -140.5(4) . . . . ?
C17 C15 C16 C20 0.0 . . . . ?
C15 C17 C18 C19 0.0 . . . . ?
C15 C16 C20 C19 0.0 . . . . ?
C16 C20 C19 P008 -175.1(6) . . . . ?
C16 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 P008 C19 C20 76.7(9) 3_665 . . . ?
C19 P008 C19 C20 -166.5(6) 2_655 . . . ?
C19 P008 C19 C18 18.4(8) 2_655 . . . ?
C19 P008 C19 C18 -98.4(4) 3_665 . . . ?
C18 C17 C15 C16 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 P00A 174.7(6) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 P00A C25 C26 -75.9(9) 3 . . . ?
C25 P00A C25 C26 165.5(6) 2 . . . ?
C25 P00A C25 C24 98.8(5) 3 . . . ?
C25 P00A C25 C24 -19.8(8) 2 . . . ?
C24 C23 C22 C27 0.0 . . . . ?
C21 P008 C19 C20 -44.9(4) . . . . ?
C21 P008 C19 C18 140.0(4) . . . . ?
C14 P007 C11 C10 131.0(4) . . . . ?
C14 P007 C11 C12 -54.2(4) . . . . ?
C7 P009 C4 C5 54.3(4) . . . . ?
C7 P009 C4 C3 -131.2(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81414
2 0.18586
