#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:46:11 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/25/1572580.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_1572580
loop_
_publ_author_name
'Luo, Jian-Bin'
'Wei, Jun-Hua'
'He, Zi-Lin'
'Chen, Jing-Hua'
'Peng, Qing-Peng'
'Zhang, Zhi-Zhong'
'Kuang, Dai-Bin'
_publ_section_title
;
 Bisphosphonium cation based metal halide glass scintillators with tunable
 melting points.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              16338
_journal_page_last               16346
_journal_paper_doi               10.1039/d4sc04229h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Br4 Mn, C44 H42 F4 P2, C H4 O'
_chemical_formula_sum            'C45 H46 Br4 F4 Mn O P2'
_chemical_formula_weight         1115.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-18 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2655(2)
_cell_length_b                   19.6016(3)
_cell_length_c                   19.2241(3)
_cell_measurement_reflns_used    54774
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5410
_cell_measurement_theta_min      2.0130
_cell_volume                     4593.47(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  -1.00   0.50    2.73    --   -5.52 -38.00-150.00  154
  2  ω     -9.00  23.00   0.50    2.73    --   -5.52 -99.00   0.00   64
  3  ω    -18.00  34.00   0.50    2.73    --    6.22 -99.00  30.00  104
  4  ω      2.00  52.00   0.50    2.73    --    6.22  38.00 150.00  100
  5  ω    -11.00  20.00   0.50    2.73    --   -5.51 -99.00 -60.00   62
  6  ω    -67.00  -2.00   0.50    2.73    --   -5.51 -57.00 120.00  130
  7  ω    -16.00  40.00   0.50    2.73    --    6.29 -99.00-150.00  112
  8  ω      6.00  76.00   0.50    2.73    --    6.29  57.00   0.00  140
  9  ω    -81.00  10.00   0.50    2.73    --   -5.51 -19.00  90.00  182
 10  ω    -20.00  30.00   0.50    2.73    --   -5.51  38.00  60.00  100
 11  ω    -20.00  68.00   0.50    2.73    --   -5.51  38.00-150.00  176
 12  ω    -67.00  22.00   0.50    0.05    --    6.29 -31.00-105.37  178
 13  ω    -66.00 -15.00   0.50    0.05    --    6.29 -40.00 134.68  102
 14  ω     -3.00  22.00   0.50    0.05    --    6.29 -40.00 134.68   50
 15  ω    -66.00 -41.00   0.50    0.05    --    6.29 -31.00  26.16   50
 16  ω    -37.00  22.00   0.50    0.05    --    6.29 -31.00  26.16  118
 17  ω    -24.00  22.00   0.50    0.05    --    6.29 -31.00 -24.05   92
 18  ω    -20.00  68.00   0.50    0.05    --   -5.51  38.00 -60.00  176
 19  ω     18.00  55.00   0.50    0.05    --    6.29-126.00  96.58   74
 20  ω    -68.00  22.00   0.50    0.05    --    6.29 -30.00-122.51  180
 21  ω    -70.00  -7.00   0.50    0.05    --    6.29 -28.00   7.32  126
 22  ω    -18.00  40.00   0.50    0.05    --    6.29 -99.00-180.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0225375000
_diffrn_orient_matrix_UB_12      0.0322607000
_diffrn_orient_matrix_UB_13      0.0070494000
_diffrn_orient_matrix_UB_21      0.0428077000
_diffrn_orient_matrix_UB_22      0.0163705000
_diffrn_orient_matrix_UB_23      -0.0155782000
_diffrn_orient_matrix_UB_31      -0.0323258000
_diffrn_orient_matrix_UB_32      -0.0008207000
_diffrn_orient_matrix_UB_33      -0.0329555000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            94218
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.918
_diffrn_reflns_theta_min         2.078
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 4525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         12270
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0289
_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)+(0.0249P)²+2.1170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.776
_reflns_number_gt                11020
_reflns_number_total             12270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04229h2.cif
_cod_data_source_block           b_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1572573--1572580.cif.'
_cod_database_code               1572580
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHONMnPBr
_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   0.697
_shelx_estimated_absorpt_t_min   0.697
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b), C19(H19a,H19b), C5(H5a,H5b), C6(H6a,H6b), C4(H4a,H4b), C2(H2a,
 H2b), C1(H1a,H1b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C11(H11), C29(H29), C31(H31), C10(H10), C30(H30), C28(H28),
 C33(H33), C34(H34), C14(H14), C40(H40), C12(H12), C37(H37), C9(H9), C25(H25),
 C8(H8), C22(H22), C21(H21), C35(H35), C44(H44), C16(H16), C41(H41), C36(H36),
 C18(H18), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.039
_oxdiff_exptl_absorpt_empirical_full_min 0.674
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
Br2 Br 0.18413(3) 0.83184(2) -0.04515(2) 0.02031(8) Uani 1 1 d . . . . .
Br3 Br 0.19788(3) 0.65403(2) 0.07286(2) 0.02204(8) Uani 1 1 d . . . . .
Br4 Br 0.13212(3) 0.83256(2) 0.16170(2) 0.02168(8) Uani 1 1 d . . . . .
Br1 Br 0.44571(3) 0.79841(2) 0.09793(2) 0.02475(9) Uani 1 1 d . . . . .
Mn1 Mn 0.24371(4) 0.77948(3) 0.07342(3) 0.01644(11) Uani 1 1 d . . . . .
P2 P 0.40704(8) 0.17777(4) 0.86973(5) 0.01548(17) Uani 1 1 d . . . . .
P1 P 0.55816(7) 0.45123(5) 0.54344(4) 0.01643(17) Uani 1 1 d . . . . .
F4 F 0.7962(3) 0.10651(18) 0.67517(15) 0.0552(8) Uani 1 1 d . . . . .
F3 F 0.7765(2) 0.23602(17) 0.71456(15) 0.0497(8) Uani 1 1 d . . . . .
F1 F 0.0720(2) 0.55833(18) 0.4149(2) 0.0635(10) Uani 1 1 d . . . . .
C27 C 0.4011(3) 0.24674(19) 0.99625(18) 0.0194(7) Uani 1 1 d . . . . .
H27 H 0.4783 0.2404 1.0038 0.023 Uiso 1 1 calc R U . . .
C11 C 0.8762(3) 0.50884(19) 0.59672(18) 0.0208(7) Uani 1 1 d . . . . .
H11 H 0.9178 0.5498 0.6000 0.025 Uiso 1 1 calc R U . . .
F2 F 0.1182(2) 0.52554(18) 0.5507(2) 0.0674(11) Uani 1 1 d . . . . .
C29 C 0.2352(3) 0.29214(19) 1.0335(2) 0.0238(8) Uani 1 1 d . . . . .
H29 H 0.1990 0.3166 1.0669 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2273(3) 0.22898(19) 0.92553(19) 0.0216(7) Uani 1 1 d . . . . .
H31 H 0.1864 0.2105 0.8850 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9271(3) 0.4466(2) 0.61400(19) 0.0226(7) Uani 1 1 d . . . . .
H10 H 1.0035 0.4452 0.6289 0.027 Uiso 1 1 calc R U . . .
O1 O 0.1620(4) 0.6168(3) 0.2403(2) 0.0651(12) Uani 1 1 d . . . . .
H1 H 0.1711 0.6271 0.1989 0.098 Uiso 1 1 calc R U . . .
C38 C 0.5527(3) 0.17181(19) 0.89710(18) 0.0180(7) Uani 1 1 d . . . . .
H38A H 0.5798 0.2163 0.9164 0.022 Uiso 1 1 calc R U . . .
H38B H 0.5658 0.1372 0.9346 0.022 Uiso 1 1 calc R U . . .
C30 C 0.1746(3) 0.2657(2) 0.9741(2) 0.0242(8) Uani 1 1 d . . . . .
H30 H 0.0975 0.2726 0.9666 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3475(3) 0.28306(19) 1.0443(2) 0.0232(8) Uani 1 1 d . . . . .
H28 H 0.3882 0.3017 1.0848 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5111(3) 0.53812(18) 0.53341(19) 0.0211(7) Uani 1 1 d . . . . .
H19A H 0.5191 0.5608 0.5797 0.025 Uiso 1 1 calc R U . . .
H19B H 0.5576 0.5629 0.5029 0.025 Uiso 1 1 calc R U . . .
C33 C 0.3617(3) 0.04767(19) 0.91118(18) 0.0189(7) Uani 1 1 d . . . . .
H33 H 0.3817 0.0640 0.9573 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4143(3) 0.30263(19) 0.80330(19) 0.0215(7) Uani 1 1 d . . . . .
H5A H 0.3498 0.3273 0.8173 0.026 Uiso 1 1 calc R U . . .
H5B H 0.4747 0.3068 0.8417 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3355(3) -0.02056(19) 0.89990(19) 0.0225(7) Uani 1 1 d . . . . .
H34 H 0.3381 -0.0511 0.9384 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5709(3) 0.4356(2) 0.40259(19) 0.0224(8) Uani 1 1 d . . . . .
H14 H 0.6175 0.4744 0.4071 0.027 Uiso 1 1 calc R U . . .
C40 C 0.6236(3) 0.0854(2) 0.8150(2) 0.0280(8) Uani 1 1 d . . . . .
H40 H 0.5881 0.0503 0.8381 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7648(3) 0.51083(18) 0.57466(18) 0.0192(7) Uani 1 1 d . . . . .
H12 H 0.7303 0.5533 0.5630 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3854(3) 0.22691(19) 0.79096(18) 0.0199(7) Uani 1 1 d . . . . .
H6A H 0.4309 0.2080 0.7562 0.024 Uiso 1 1 calc R U . . .
H6B H 0.3075 0.2231 0.7713 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5264(3) 0.40888(18) 0.46120(17) 0.0180(7) Uani 1 1 d . . . . .
C20 C 0.3921(3) 0.54220(18) 0.5020(2) 0.0203(7) Uani 1 1 d . . . . .
C37 C 0.3299(3) 0.0685(2) 0.78631(18) 0.0216(7) Uani 1 1 d . . . . .
H37 H 0.3289 0.0987 0.7476 0.026 Uiso 1 1 calc R U . . .
C39 C 0.6156(3) 0.1524(2) 0.83673(19) 0.0204(7) Uani 1 1 d . . . . .
C9 C 0.8660(3) 0.3866(2) 0.6095(2) 0.0252(8) Uani 1 1 d . . . . .
H9 H 0.9007 0.3443 0.6219 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3076(4) 0.5299(2) 0.5423(2) 0.0282(8) Uani 1 1 d . . . . .
H25 H 0.3231 0.5179 0.5902 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7546(3) 0.38840(19) 0.58709(18) 0.0223(8) Uani 1 1 d . . . . .
H8 H 0.7133 0.3473 0.5836 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2599(4) 0.5641(2) 0.4019(2) 0.0341(10) Uani 1 1 d . . . . .
H22 H 0.2438 0.5759 0.3539 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3678(3) 0.5588(2) 0.4319(2) 0.0259(8) Uani 1 1 d . . . . .
H21 H 0.4258 0.5667 0.4040 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7028(3) 0.45082(17) 0.56948(18) 0.0184(7) Uani 1 1 d . . . . .
C35 C 0.3057(3) -0.0442(2) 0.8328(2) 0.0253(8) Uani 1 1 d . . . . .
H35 H 0.2870 -0.0909 0.8254 0.030 Uiso 1 1 calc R U . . .
C44 C 0.6673(3) 0.2044(2) 0.8022(2) 0.0244(8) Uani 1 1 d . . . . .
H44 H 0.6624 0.2505 0.8166 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3413(3) 0.21956(17) 0.93690(18) 0.0176(7) Uani 1 1 d . . . . .
C32 C 0.3584(3) 0.09212(18) 0.85430(17) 0.0172(7) Uani 1 1 d . . . . .
C42 C 0.7334(4) 0.1207(3) 0.7274(2) 0.0376(11) Uani 1 1 d . . . . .
C4 C 0.4492(4) 0.33442(19) 0.7364(2) 0.0236(8) Uani 1 1 d . . . . .
H4A H 0.5206 0.3146 0.7274 0.028 Uiso 1 1 calc R U . . .
H4B H 0.3947 0.3219 0.6965 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4780(3) 0.3477(2) 0.3315(2) 0.0297(9) Uani 1 1 d . . . . .
H16 H 0.4619 0.3264 0.2872 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6831(4) 0.0689(3) 0.7597(2) 0.0368(10) Uani 1 1 d . . . . .
H41 H 0.6887 0.0230 0.7447 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7252(4) 0.1874(3) 0.7473(2) 0.0322(10) Uani 1 1 d . . . . .
C36 C 0.3029(3) 0.0000(2) 0.7759(2) 0.0254(8) Uani 1 1 d . . . . .
H36 H 0.2825 -0.0166 0.7299 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5272(4) 0.4396(2) 0.68300(19) 0.0281(9) Uani 1 1 d . . . . .
H2A H 0.6059 0.4298 0.6966 0.034 Uiso 1 1 calc R U . . .
H2B H 0.5181 0.4897 0.6806 0.034 Uiso 1 1 calc R U . . .
C23 C 0.1774(4) 0.5522(2) 0.4423(3) 0.0382(11) Uani 1 1 d . . . . .
C1 C 0.4923(3) 0.40879(19) 0.61026(18) 0.0201(7) Uani 1 1 d . . . . .
H1A H 0.4117 0.4127 0.5994 0.024 Uiso 1 1 calc R U . . .
H1B H 0.5115 0.3597 0.6107 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4562(3) 0.3526(2) 0.45445(19) 0.0223(7) Uani 1 1 d . . . . .
H18 H 0.4244 0.3356 0.4939 0.027 Uiso 1 1 calc R U . . .
C24 C 0.1999(4) 0.5351(2) 0.5120(3) 0.0374(11) Uani 1 1 d . . . . .
C15 C 0.5457(3) 0.4042(2) 0.3380(2) 0.0276(8) Uani 1 1 d . . . . .
H15 H 0.5751 0.4218 0.2979 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4333(3) 0.3217(2) 0.3891(2) 0.0286(9) Uani 1 1 d . . . . .
H17 H 0.3870 0.2827 0.3840 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4600(4) 0.4110(2) 0.7390(2) 0.0277(9) Uani 1 1 d . . . . .
H3A H 0.4953 0.4245 0.7858 0.033 Uiso 1 1 calc R U . . .
H3B H 0.3858 0.4315 0.7328 0.033 Uiso 1 1 calc R U . . .
C45 C 0.0745(6) 0.6590(3) 0.2636(3) 0.0591(16) Uani 1 1 d . . . . .
H45A H 0.0733 0.7034 0.2400 0.089 Uiso 1 1 calc R U . . .
H45B H 0.0880 0.6658 0.3143 0.089 Uiso 1 1 calc R U . . .
H45C H 0.0038 0.6362 0.2521 0.089 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'
Br Br -0.2901 2.4595 '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'
Mn Mn 0.3368 0.7283 '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'
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
Br3 Mn1 Br2 110.44(2) . . ?
Br4 Mn1 Br2 108.34(2) . . ?
Br4 Mn1 Br3 105.55(2) . . ?
Br1 Mn1 Br2 106.91(2) . . ?
Br1 Mn1 Br3 111.20(2) . . ?
Br1 Mn1 Br4 114.39(2) . . ?
C6 P2 C38 109.27(17) . . ?
C6 P2 C26 109.07(17) . . ?
C6 P2 C32 110.37(16) . . ?
C26 P2 C38 109.17(17) . . ?
C26 P2 C32 112.22(16) . . ?
C32 P2 C38 106.68(17) . . ?
C13 P1 C19 107.95(16) . . ?
C13 P1 C1 110.24(17) . . ?
C7 P1 C19 109.27(17) . . ?
C7 P1 C13 110.91(16) . . ?
C7 P1 C1 107.97(17) . . ?
C1 P1 C19 110.51(18) . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C26 119.5(3) . . ?
C26 C31 H31 120.3 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C45 O1 H1 109.5 . . ?
P2 C38 H38A 109.4 . . ?
P2 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 P2 111.4(2) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
P1 C19 H19A 109.2 . . ?
P1 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 P1 112.0(3) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C15 C14 C13 119.0(4) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(4) . . ?
C41 C40 H40 119.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C7 120.5(3) . . ?
C7 C12 H12 119.7 . . ?
P2 C6 H6A 109.2 . . ?
P2 C6 H6B 109.2 . . ?
C5 C6 P2 112.3(2) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C14 C13 P1 118.0(3) . . ?
C18 C13 P1 121.3(3) . . ?
C18 C13 C14 120.6(3) . . ?
C25 C20 C19 121.0(4) . . ?
C25 C20 C21 119.4(4) . . ?
C21 C20 C19 119.5(3) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C32 119.1(3) . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 C44 119.7(4) . . ?
C44 C39 C38 118.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C20 C25 H25 120.3 . . ?
C20 C25 C24 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 118.9(4) . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C12 C7 P1 122.0(3) . . ?
C12 C7 C8 119.3(3) . . ?
C8 C7 P1 118.7(3) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C39 C44 H44 120.5 . . ?
C43 C44 C39 119.0(4) . . ?
C43 C44 H44 120.5 . . ?
C27 C26 P2 121.8(3) . . ?
C27 C26 C31 120.2(3) . . ?
C31 C26 P2 117.9(3) . . ?
C33 C32 P2 118.3(3) . . ?
C37 C32 P2 120.7(3) . . ?
C37 C32 C33 120.6(3) . . ?
F4 C42 C41 120.2(5) . . ?
F4 C42 C43 117.8(5) . . ?
C43 C42 C41 121.9(4) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 C5 114.1(3) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.3(4) . . ?
C42 C41 H41 120.8 . . ?
F3 C43 C44 119.9(4) . . ?
F3 C43 C42 119.7(4) . . ?
C42 C43 C44 120.4(4) . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C3 C2 C1 112.2(3) . . ?
F1 C23 C22 120.2(5) . . ?
F1 C23 C24 118.8(5) . . ?
C22 C23 C24 121.0(4) . . ?
P1 C1 H1A 109.3 . . ?
P1 C1 H1B 109.3 . . ?
C2 C1 P1 111.5(2) . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
F2 C24 C25 119.9(5) . . ?
F2 C24 C23 119.9(4) . . ?
C23 C24 C25 120.2(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C4 C3 C2 113.1(3) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Br2 Mn1 2.5327(6) . ?
Br3 Mn1 2.5222(6) . ?
Br4 Mn1 2.5200(6) . ?
Br1 Mn1 2.4980(6) . ?
P2 C38 1.810(4) . ?
P2 C6 1.789(4) . ?
P2 C26 1.794(4) . ?
P2 C32 1.795(4) . ?
P1 C19 1.802(4) . ?
P1 C13 1.790(4) . ?
P1 C7 1.790(4) . ?
P1 C1 1.796(4) . ?
F4 C42 1.360(5) . ?
F3 C43 1.338(5) . ?
F1 C23 1.346(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C27 C26 1.392(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(5) . ?
C11 C12 1.386(5) . ?
F2 C24 1.326(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(6) . ?
C29 C28 1.381(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(5) . ?
C31 C26 1.403(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.392(6) . ?
O1 H1 0.8400 . ?
O1 C45 1.464(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(5) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C33 C32 1.395(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.538(5) . ?
C5 C4 1.533(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.406(5) . ?
C14 C15 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.384(6) . ?
C40 C41 1.393(6) . ?
C12 H12 0.9500 . ?
C12 C7 1.398(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C13 C18 1.396(5) . ?
C20 C25 1.382(6) . ?
C20 C21 1.387(6) . ?
C37 H37 0.9500 . ?
C37 C32 1.394(5) . ?
C37 C36 1.391(6) . ?
C39 C44 1.405(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.402(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.388(6) . ?
C22 C23 1.363(7) . ?
C21 H21 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.393(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.376(6) . ?
C42 C41 1.371(7) . ?
C42 C43 1.370(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.508(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(6) . ?
C16 C17 1.384(6) . ?
C41 H41 0.9500 . ?
C36 H36 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.540(5) . ?
C2 C3 1.534(5) . ?
C23 C24 1.379(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.396(5) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
P2 C38 C39 C40 -81.4(4) . . . . ?
P2 C38 C39 C44 98.8(3) . . . . ?
P1 C19 C20 C25 77.8(4) . . . . ?
P1 C19 C20 C21 -102.4(4) . . . . ?
P1 C13 C18 C17 179.5(3) . . . . ?
F4 C42 C41 C40 177.1(4) . . . . ?
F4 C42 C43 F3 1.3(6) . . . . ?
F4 C42 C43 C44 -176.7(4) . . . . ?
F1 C23 C24 F2 -0.6(7) . . . . ?
F1 C23 C24 C25 -178.5(4) . . . . ?
C11 C10 C9 C8 0.7(6) . . . . ?
C11 C12 C7 P1 178.3(3) . . . . ?
C11 C12 C7 C8 0.2(5) . . . . ?
C10 C11 C12 C7 -0.1(5) . . . . ?
C10 C9 C8 C7 -0.6(6) . . . . ?
C38 P2 C6 C5 -69.2(3) . . . . ?
C38 P2 C26 C27 5.0(3) . . . . ?
C38 P2 C26 C31 -179.9(3) . . . . ?
C38 P2 C32 C33 65.8(3) . . . . ?
C38 P2 C32 C37 -107.0(3) . . . . ?
C38 C39 C44 C43 179.8(3) . . . . ?
C30 C29 C28 C27 -0.7(6) . . . . ?
C30 C31 C26 P2 -175.2(3) . . . . ?
C30 C31 C26 C27 0.0(5) . . . . ?
C28 C27 C26 P2 175.2(3) . . . . ?
C28 C27 C26 C31 0.2(5) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C19 P1 C13 C14 58.9(3) . . . . ?
C19 P1 C13 C18 -118.6(3) . . . . ?
C19 P1 C7 C12 -4.5(3) . . . . ?
C19 P1 C7 C8 173.7(3) . . . . ?
C19 P1 C1 C2 -66.5(3) . . . . ?
C19 C20 C25 C24 179.0(4) . . . . ?
C19 C20 C21 C22 -178.9(4) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C5 C4 C3 C2 162.4(3) . . . . ?
C34 C33 C32 P2 -173.3(3) . . . . ?
C34 C33 C32 C37 -0.5(5) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C14 C13 C18 C17 2.1(6) . . . . ?
C40 C39 C44 C43 0.0(6) . . . . ?
C12 C11 C10 C9 -0.4(6) . . . . ?
C6 P2 C38 C39 -47.5(3) . . . . ?
C6 P2 C26 C27 -114.3(3) . . . . ?
C6 P2 C26 C31 60.8(3) . . . . ?
C6 P2 C32 C33 -175.6(3) . . . . ?
C6 P2 C32 C37 11.6(4) . . . . ?
C6 C5 C4 C3 169.8(3) . . . . ?
C13 P1 C19 C20 51.6(3) . . . . ?
C13 P1 C7 C12 114.4(3) . . . . ?
C13 P1 C7 C8 -67.5(3) . . . . ?
C13 P1 C1 C2 174.3(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C13 C18 C17 C16 -1.5(6) . . . . ?
C20 C25 C24 F2 -177.8(4) . . . . ?
C20 C25 C24 C23 0.2(6) . . . . ?
C39 C40 C41 C42 0.0(6) . . . . ?
C39 C44 C43 F3 -178.9(4) . . . . ?
C39 C44 C43 C42 -0.9(6) . . . . ?
C9 C8 C7 P1 -178.0(3) . . . . ?
C9 C8 C7 C12 0.2(5) . . . . ?
C25 C20 C21 C22 0.9(6) . . . . ?
C22 C23 C24 F2 178.2(4) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C21 C20 C25 C24 -0.7(6) . . . . ?
C21 C22 C23 F1 178.7(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C7 P1 C19 C20 172.3(3) . . . . ?
C7 P1 C13 C14 -60.8(3) . . . . ?
C7 P1 C13 C18 121.7(3) . . . . ?
C7 P1 C1 C2 53.0(3) . . . . ?
C26 P2 C38 C39 -166.7(2) . . . . ?
C26 P2 C6 C5 50.1(3) . . . . ?
C26 P2 C32 C33 -53.7(3) . . . . ?
C26 P2 C32 C37 133.4(3) . . . . ?
C26 C27 C28 C29 0.2(6) . . . . ?
C26 C31 C30 C29 -0.5(6) . . . . ?
C32 P2 C38 C39 71.8(3) . . . . ?
C32 P2 C6 C5 173.8(3) . . . . ?
C32 P2 C26 C27 123.1(3) . . . . ?
C32 P2 C26 C31 -61.8(3) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C32 C37 C36 C35 -0.7(6) . . . . ?
C4 C5 C6 P2 152.3(3) . . . . ?
C41 C40 C39 C38 -179.3(4) . . . . ?
C41 C40 C39 C44 0.5(6) . . . . ?
C41 C42 C43 F3 179.4(4) . . . . ?
C41 C42 C43 C44 1.4(7) . . . . ?
C43 C42 C41 C40 -1.0(7) . . . . ?
C36 C37 C32 P2 173.7(3) . . . . ?
C36 C37 C32 C33 1.1(5) . . . . ?
C23 C22 C21 C20 -0.5(6) . . . . ?
C1 P1 C19 C20 -69.0(3) . . . . ?
C1 P1 C13 C14 179.7(3) . . . . ?
C1 P1 C13 C18 2.2(4) . . . . ?
C1 P1 C7 C12 -124.7(3) . . . . ?
C1 P1 C7 C8 53.4(3) . . . . ?
C1 C2 C3 C4 46.8(5) . . . . ?
C15 C14 C13 P1 -178.8(3) . . . . ?
C15 C14 C13 C18 -1.3(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C17 C16 C15 C14 0.7(6) . . . . ?
C3 C2 C1 P1 171.9(3) . . . . ?
