#------------------------------------------------------------------------------
#$Date: 2023-08-08 00:55:30 +0300 (Tue, 08 Aug 2023) $
#$Revision: 285571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131999.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_7131999
loop_
_publ_author_name
'Goodall, Joe C.'
'Sajjad, Muhammad Arif'
'Thompson, Emily A.'
'Page, Samuel J.'
'Kerrigan, Adam M.'
'Jenkins, Huw T.'
'Lynam, Jason Martin'
'Macgregor, Stuart Alan'
'Weller, Andrew S.'
_publ_section_title
;
 In Crystallo Lattice Adaptivity Triggered by Solid-Gas Reactions of
 Cationic Group 7 Pincer Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03201A
_journal_year                    2023
_chemical_formula_moiety         'C20 H31 Mn N O5 P2, C32 H12 B F24'
_chemical_formula_sum            'C52 H43 B F24 Mn N O5 P2'
_chemical_formula_weight         1345.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.704(4)
_cell_angle_beta                 106.445(4)
_cell_angle_gamma                97.358(4)
_cell_formula_units_Z            2
_cell_length_a                   12.9543(6)
_cell_length_b                   14.1111(6)
_cell_length_c                   17.0692(8)
_cell_measurement_reflns_used    7808
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      70.9390
_cell_measurement_theta_min      5.2980
_cell_volume                     2809.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  28.00   1.00    1.00    --    0.00 -80.00 138.00   43
  2  ω    -21.00   4.00   1.00    1.00    --    0.00 -77.00-150.00   25
  3  ω    -62.00 -36.00   1.00    1.00    --    0.00 -38.00-150.00   26
  4  ω    -17.00  20.00   1.00    1.00    --    0.00 -38.00-150.00   37
  5  ω    -19.00  32.00   1.00    1.00    --    0.00  77.00   0.00   51
  6  ω     38.00 109.00   1.00    3.56    --   54.00-125.00 -60.00   71
  7  ω     33.00 124.00   1.00    3.56    --   54.00  38.00   0.00   91
  8  ω     33.00  64.00   1.00    3.56    --   54.00 -99.00   0.00   31
  9  ω     10.00 121.00   1.00    3.56    --   54.00  19.00 -60.00  111
 10  ω    -10.00  72.00   1.00    3.56    --   54.00 -57.00  30.00   82
 11  ω    -11.00  66.00   1.00    3.56    --   54.00 -57.00 120.00   77
 12  ω     66.00 108.00   1.00    3.56    --  108.00-111.00-180.00   42
 13  ω    117.00 143.00   1.00    3.56    --  108.00 111.00  90.00   26
 14  ω    105.00 176.00   1.00    3.56    --  108.00 111.00 -30.00   71
 15  ω     68.00  94.00   1.00    3.56    --  108.00 -91.00  90.00   26
 16  ω     61.00 109.00   1.00    3.56    --  108.00-111.00  90.00   48
 17  ω     75.00 129.00   1.00    3.56    --  108.00 178.00  30.00   54
 18  ω    115.00 177.00   1.00    3.56    --  108.00  77.00-150.00   62
 19  ω    104.00 177.00   1.00    3.56    --  108.00  77.00-180.00   73
 20  ω     42.00 107.00   1.00    3.56    --  108.00 -38.00 -90.00   65
 21  ω     41.00 130.00   1.00    3.56    --  108.00 -50.00  60.00   89
 22  ω    110.00 176.00   1.00    3.56    --  108.00  38.00  90.00   66
 23  ω     49.00 113.00   1.00    3.56    --  108.00 -25.00 150.00   64
 24  ω     39.00  81.00   1.00    3.56    --  108.00 -91.00  30.00   42
 25  ω     55.00  81.00   1.00    3.56    --  108.00-111.00 -90.00   26
 26  ω     82.00 109.00   1.00    3.56    --  108.00-111.00 -90.00   27
 27  ω     49.00 109.00   1.00    3.56    --  108.00-111.00   0.00   60
 28  ω     95.00 131.00   1.00    3.56    --  108.00 -77.00 150.00   36
 29  ω     84.00 169.00   1.00    3.56    --  108.00  38.00 150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1054990000
_diffrn_orient_matrix_UB_12      0.0344216000
_diffrn_orient_matrix_UB_13      0.0796770000
_diffrn_orient_matrix_UB_21      -0.0289861000
_diffrn_orient_matrix_UB_22      0.1033356000
_diffrn_orient_matrix_UB_23      0.0298591000
_diffrn_orient_matrix_UB_31      -0.0648037000
_diffrn_orient_matrix_UB_32      -0.0407786000
_diffrn_orient_matrix_UB_33      0.0514263000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.137
_diffrn_reflns_theta_min         3.623
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_recrystallization_method
'CH2Cl2 solution layered with pentane at room temperature'
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         10626
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0415
_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)+(0.0525P)²+1.0996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9200
_reflns_number_total             10626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03201a2.cif
_cod_data_source_block           asw21085
_cod_database_code               7131999
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H43 B1 F24 Mn1 N1 O5 P2'
_chemical_oxdiff_usercomment     'Joe Goodall - JG031 150 K after 298 K'
_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   0.716
_shelx_estimated_absorpt_t_min   0.548
_olex2_refinement_description
;
1. Restrained distances
 F21-F19 \\sim F21-F20 \\sim F19-F20 \\sim F21A-F19A \\sim F21A-F20A \\sim
F19A-F20A
 with sigma of 0.04
 F8-F9 \\sim F8-F7 \\sim F9A-F8A \\sim F9A-F7A \\sim F8A-F7A \\sim F9-F7
 with sigma of 0.04
 C35-F8 \\sim C35-F9A \\sim C35-F8A \\sim C35-F7A \\sim C35-F9 \\sim C35-F7
 with sigma of 0.02
 C34-F11 \\sim C34-F10 \\sim C34-F12
 with sigma of 0.02
 F10-F11 \\sim F10-F12 \\sim F11-F12
 with sigma of 0.04
 C42-F15 \\sim C42-F14 \\sim C42-F13 \\sim C42-F13A \\sim C42-F15A \\sim
C42-F14A \\sim C42-C38
 with sigma of 0.02
 C50-F21 \\sim C50-F19 \\sim C50-F20 \\sim C50-F21A \\sim C50-F19A \\sim
C50-F20A \\sim C50-C46
 with sigma of 0.02
 F15-F14 \\sim F15-F13 \\sim F14-F13 \\sim F13A-F15A \\sim F13A-F14A \\sim
F15A-F14A
 with sigma of 0.04
 F12-C34 \\sim F12A-C34A
 with sigma of 0.02
 F11-C34 \\sim F11A-C34A
 with sigma of 0.02
 C34-C30 \\sim C34A-C30
 with sigma of 0.02
 F10-C34 \\sim F10-C34A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F9 \\sim F9A \\sim F7 \\sim F7A \\sim F8 \\sim F8A: within 2A with sigma of
0.05 and sigma for terminal atoms of 0.01 within 2A
F10 \\sim F12 \\sim F11: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
3. Rigid body (RIGU) restrains
 F9, F9A, F7, F7A, F8, F8A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
 F10, F12, F11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F21A)=Sof(F19A)=Sof(F20A)=1-FVAR(1)
 Sof(F21)=Sof(F19)=Sof(F20)=FVAR(1)
 Sof(F13A)=Sof(F15A)=Sof(F14A)=1-FVAR(2)
 Sof(F15)=Sof(F14)=Sof(F13)=FVAR(2)
 Sof(F9A)=Sof(F8A)=Sof(F7A)=1-FVAR(3)
 Sof(F8)=Sof(F9)=Sof(F7)=FVAR(3)
 Sof(F12A)=Sof(C34A)=Sof(F11A)=1-FVAR(4)
 Sof(F11)=Sof(C34)=Sof(F12)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C4(H4), C13(H13), C10(H10)
5.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C33(H33), C22(H22), C24(H24), C37(H37), C47(H47), C29(H29),
 C49(H49), C31(H31), C41(H41), C45(H45), C39(H39), C17(H17), C19(H19), C18(H18)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 2.619
_oxdiff_exptl_absorpt_empirical_full_min 0.633
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
Mn1 Mn 0.33985(3) 0.09493(3) 0.85621(2) 0.01897(9) Uani 1 1 d . . . . .
P1 P 0.24944(4) 0.17022(4) 0.94146(3) 0.02008(12) Uani 1 1 d . . . . .
P2 P 0.42439(5) 0.06582(5) 0.75647(4) 0.02555(13) Uani 1 1 d . . . . .
F22 F 0.86858(13) 0.86051(11) 0.83680(9) 0.0369(3) Uani 1 1 d . . . . .
F24 F 0.72722(12) 0.77010(11) 0.72968(10) 0.0395(4) Uani 1 1 d . . . . .
F2 F 0.50049(12) 0.35492(12) 0.86675(11) 0.0414(4) Uani 1 1 d . . . . .
F3 F 0.51182(13) 0.47996(13) 0.81915(11) 0.0445(4) Uani 1 1 d . . . . .
F1 F 0.59416(14) 0.50077(13) 0.95213(10) 0.0474(4) Uani 1 1 d . . . . .
F23 F 0.86352(16) 0.85186(12) 0.70866(11) 0.0480(4) Uani 1 1 d . . . . .
O4 O 0.20577(13) 0.25570(12) 0.89673(10) 0.0272(3) Uani 1 1 d . . . . .
F6 F 0.95574(15) 0.41263(15) 1.04360(9) 0.0522(5) Uani 1 1 d . . . . .
F10 F 0.38531(14) 0.13222(13) 0.39519(10) 0.0492(4) Uani 1 1 d D . . . .
F5 F 1.02754(14) 0.34868(17) 0.94911(11) 0.0574(5) Uani 1 1 d . . . . .
O5 O 0.37957(15) 0.14127(14) 0.70004(11) 0.0355(4) Uani 1 1 d . . . . .
O1 O 0.54992(14) 0.23339(14) 0.98408(11) 0.0352(4) Uani 1 1 d . . . . .
O2 O 0.39705(15) -0.06079(13) 0.93584(12) 0.0359(4) Uani 1 1 d . . . . .
O3 O 0.14336(14) -0.06959(14) 0.74088(11) 0.0343(4) Uani 1 1 d . . . . .
F4 F 0.90127(17) 0.25640(15) 0.97003(12) 0.0602(5) Uani 1 1 d . . . . .
F18 F 0.8959(2) -0.00636(13) 0.54073(12) 0.0660(6) Uani 1 1 d . . . . .
F17 F 0.87427(19) 0.05101(14) 0.66268(14) 0.0643(6) Uani 1 1 d . . . . .
N1 N 0.29102(15) 0.19795(14) 0.79736(12) 0.0224(4) Uani 1 1 d . . . . .
F8 F 0.6501(11) 0.5536(9) 0.4172(8) 0.075(3) Uani 0.364(14) 1 d D U P A 1
F16 F 1.03591(18) 0.06274(17) 0.65333(16) 0.0771(7) Uani 1 1 d . . . . .
C00O C 0.86114(18) 0.37385(17) 0.82083(13) 0.0218(4) Uani 1 1 d . . . . .
H00O H 0.927910 0.361534 0.811723 0.026 Uiso 1 1 calc R U . . .
C23 C 0.67140(18) 0.41301(16) 0.85268(14) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.78160(17) 0.39435(15) 0.75657(13) 0.0183(4) Uani 1 1 d . . . . .
C48 C 0.89139(19) 0.70845(17) 0.75028(13) 0.0223(4) Uani 1 1 d . . . . .
C33 C 0.68338(18) 0.44003(17) 0.52898(13) 0.0208(4) Uani 1 1 d . . . . .
H33 H 0.739959 0.496410 0.539335 0.025 Uiso 1 1 calc R U . . .
C44 C 0.87887(18) 0.52666(16) 0.70711(13) 0.0196(4) Uani 1 1 d . . . . .
F9 F 0.4859(7) 0.4787(10) 0.3564(7) 0.054(2) Uani 0.364(14) 1 d D U P A 1
F7 F 0.6032(12) 0.4099(9) 0.3202(6) 0.064(2) Uani 0.364(14) 1 d D U P A 1
C22 C 0.68568(18) 0.41409(16) 0.77502(13) 0.0202(4) Uani 1 1 d . . . . .
H22 H 0.629248 0.428514 0.733421 0.024 Uiso 1 1 calc R U . . .
C25 C 0.84573(19) 0.37090(18) 0.89773(14) 0.0249(5) Uani 1 1 d . . . . .
C28 C 0.69419(17) 0.38828(16) 0.58903(13) 0.0188(4) Uani 1 1 d . . . . .
C24 C 0.75093(19) 0.39080(18) 0.91450(13) 0.0244(5) Uani 1 1 d . . . . .
H24 H 0.740611 0.389281 0.967110 0.029 Uiso 1 1 calc R U . . .
C46 C 1.05644(18) 0.64728(18) 0.78037(14) 0.0259(5) Uani 1 1 d D . . . .
C16 C 0.23237(18) 0.26259(17) 0.82688(14) 0.0240(5) Uani 1 1 d . . . . .
F21 F 1.2125(6) 0.6076(6) 0.8609(5) 0.072(2) Uani 0.607(16) 1 d D . P B 1
C3 C 0.21602(19) -0.00340(18) 0.78302(14) 0.0238(5) Uani 1 1 d . . . . .
C37 C 0.92995(19) 0.35440(18) 0.57573(13) 0.0240(5) Uani 1 1 d . . . . .
H37 H 0.929812 0.417509 0.565887 0.029 Uiso 1 1 calc R U . . .
C47 C 1.00564(19) 0.72803(18) 0.78459(14) 0.0265(5) Uani 1 1 d . . . . .
H47 H 1.047990 0.795432 0.810420 0.032 Uiso 1 1 calc R U . . .
C36 C 0.87711(17) 0.33164(17) 0.63197(13) 0.0203(4) Uani 1 1 d . . . . .
C29 C 0.60911(19) 0.30512(17) 0.56909(13) 0.0236(5) Uani 1 1 d . . . . .
H29 H 0.614246 0.267035 0.607656 0.028 Uiso 1 1 calc R U . . .
C1 C 0.46956(19) 0.18343(18) 0.93443(15) 0.0246(5) Uani 1 1 d . . . . .
C49 C 0.82958(18) 0.60961(16) 0.71263(13) 0.0206(4) Uani 1 1 d . . . . .
H49 H 0.751457 0.598179 0.689990 0.025 Uiso 1 1 calc R U . . .
C31 C 0.50741(19) 0.32948(19) 0.43676(14) 0.0284(5) Uani 1 1 d . . . . .
H31 H 0.444398 0.310544 0.386224 0.034 Uiso 1 1 calc R U . . .
C40 C 0.9315(2) 0.17054(18) 0.60105(14) 0.0268(5) Uani 1 1 d . . . . .
C7 C 0.32812(19) 0.25482(17) 1.05087(14) 0.0255(5) Uani 1 1 d . . . . .
H7 H 0.387890 0.302129 1.045175 0.031 Uiso 1 1 calc R U . . .
C41 C 0.87887(18) 0.23745(17) 0.64256(13) 0.0226(4) Uani 1 1 d . . . . .
H41 H 0.843101 0.218276 0.679200 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5170(2) 0.27596(19) 0.49476(14) 0.0282(5) Uani 1 1 d D . . . .
C45 C 0.99432(18) 0.54913(17) 0.74258(13) 0.0230(4) Uani 1 1 d . . . . .
H45 H 1.031320 0.495039 0.740624 0.028 Uiso 1 1 calc R U . . .
C20 C 0.31792(19) 0.20458(19) 0.72780(15) 0.0279(5) Uani 1 1 d . . . . .
C26 C 0.5699(2) 0.43725(19) 0.87175(15) 0.0277(5) Uani 1 1 d . . . . .
C38 C 0.9823(2) 0.2877(2) 0.53412(14) 0.0285(5) Uani 1 1 d D . . . .
C2 C 0.37669(18) 0.00086(17) 0.90558(14) 0.0239(5) Uani 1 1 d . . . . .
C32 C 0.59142(19) 0.41082(18) 0.45414(14) 0.0243(5) Uani 1 1 d . . . . .
C51 C 0.8377(2) 0.79624(18) 0.75476(15) 0.0287(5) Uani 1 1 d . . . . .
C4 C 0.12116(19) 0.10472(18) 0.94758(15) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.105204 0.149433 0.997142 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9843(2) 0.1953(2) 0.54636(14) 0.0302(5) Uani 1 1 d . . . . .
H39 H 1.020610 0.149719 0.518288 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1994(2) 0.3343(2) 0.79045(16) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.158822 0.379281 0.813560 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3864(2) 0.1983(2) 1.10924(15) 0.0336(5) Uani 1 1 d . . . . .
H9A H 0.331478 0.157083 1.122924 0.050 Uiso 1 1 calc R U . . .
H9B H 0.439017 0.247162 1.162740 0.050 Uiso 1 1 calc R U . . .
H9C H 0.425827 0.154604 1.079317 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5749(2) 0.11380(19) 0.79120(16) 0.0303(5) Uani 1 1 d . . . . .
H13 H 0.591426 0.183145 0.833427 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9321(2) 0.3475(2) 0.96455(15) 0.0344(6) Uani 1 1 d . . . . .
C5 C 0.0227(2) 0.0853(2) 0.86642(17) 0.0357(6) Uani 1 1 d . . . . .
H5A H 0.016638 0.148883 0.854425 0.054 Uiso 1 1 calc R U . . .
H5B H -0.044966 0.057720 0.875182 0.054 Uiso 1 1 calc R U . . .
H5C H 0.033081 0.036942 0.817494 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2868(2) 0.2729(2) 0.68620(16) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.305464 0.274786 0.636609 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2607(2) 0.32079(19) 1.09280(16) 0.0317(5) Uani 1 1 d . . . . .
H8A H 0.228427 0.358707 1.055369 0.048 Uiso 1 1 calc R U . . .
H8B H 0.308956 0.368054 1.148872 0.048 Uiso 1 1 calc R U . . .
H8C H 0.201624 0.277868 1.100999 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1391(2) 0.00723(19) 0.96738(17) 0.0342(6) Uani 1 1 d . . . . .
H6A H 0.157262 -0.037342 0.920625 0.051 Uiso 1 1 calc R U . . .
H6B H 0.071551 -0.026836 0.972360 0.051 Uiso 1 1 calc R U . . .
H6C H 0.199928 0.023543 1.021806 0.051 Uiso 1 1 calc R U . . .
C35 C 0.5855(2) 0.4649(2) 0.38925(15) 0.0328(6) Uani 1 1 d D . . . .
C43 C 0.9334(3) 0.0705(2) 0.61470(18) 0.0404(6) Uani 1 1 d . . . . .
C18 C 0.2276(2) 0.3384(2) 0.71900(17) 0.0362(6) Uani 1 1 d . . . . .
H18 H 0.205970 0.386924 0.692203 0.043 Uiso 1 1 calc R U . . .
B1 B 0.8072(2) 0.41039(18) 0.67117(14) 0.0187(5) Uani 1 1 d . . . . .
C50 C 1.1788(2) 0.6664(2) 0.81656(18) 0.0410(6) Uani 1 1 d D . . . .
C42 C 1.0360(2) 0.3163(2) 0.47446(18) 0.0432(7) Uani 1 1 d D . . . .
C10 C 0.3954(2) -0.0547(2) 0.67126(16) 0.0374(6) Uani 1 1 d . . . . .
H10 H 0.459167 -0.054539 0.649175 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6167(2) 0.1252(2) 0.71868(19) 0.0422(7) Uani 1 1 d . . . . .
H14A H 0.611606 0.058223 0.679594 0.063 Uiso 1 1 calc R U . . .
H14B H 0.693725 0.162717 0.743106 0.063 Uiso 1 1 calc R U . . .
H14C H 0.571536 0.161950 0.686621 0.063 Uiso 1 1 calc R U . . .
F11 F 0.3657(13) 0.1956(6) 0.5189(10) 0.080(5) Uani 0.45(2) 1 d D . P C 1
F19 F 1.2285(5) 0.7577(4) 0.8632(9) 0.124(5) Uani 0.607(16) 1 d D . P B 1
C34 C 0.4378(9) 0.1801(8) 0.4788(7) 0.032(3) Uani 0.45(2) 1 d D . P C 1
F12 F 0.4800(7) 0.1069(4) 0.4997(6) 0.053(2) Uani 0.45(2) 1 d D . P C 1
C15 C 0.6377(2) 0.0511(2) 0.8401(2) 0.0450(7) Uani 1 1 d . . . . .
H15A H 0.606885 0.043500 0.884874 0.067 Uiso 1 1 calc R U . . .
H15B H 0.715828 0.085263 0.866970 0.067 Uiso 1 1 calc R U . . .
H15C H 0.630494 -0.015690 0.799781 0.067 Uiso 1 1 calc R U . . .
F15 F 1.1172(7) 0.2729(7) 0.4670(7) 0.088(3) Uani 0.578(17) 1 d D . P D 1
C11 C 0.2927(3) -0.0696(3) 0.59555(19) 0.0553(8) Uani 1 1 d . . . . .
H11A H 0.228843 -0.067388 0.615398 0.083 Uiso 1 1 calc R U . . .
H11B H 0.280950 -0.135217 0.552003 0.083 Uiso 1 1 calc R U . . .
H11C H 0.301917 -0.015806 0.570224 0.083 Uiso 1 1 calc R U . . .
C12 C 0.3891(3) -0.1427(2) 0.7080(2) 0.0487(7) Uani 1 1 d . . . . .
H12A H 0.455120 -0.129707 0.758211 0.073 Uiso 1 1 calc R U . . .
H12B H 0.384797 -0.205511 0.663692 0.073 Uiso 1 1 calc R U . . .
H12C H 0.323290 -0.149006 0.725337 0.073 Uiso 1 1 calc R U . . .
F14 F 1.0784(9) 0.4120(3) 0.4970(6) 0.093(4) Uani 0.578(17) 1 d D . P D 1
F20 F 1.2212(5) 0.6432(12) 0.7526(4) 0.113(4) Uani 0.607(16) 1 d D . P B 1
F13 F 0.9646(6) 0.2920(11) 0.3968(3) 0.114(5) Uani 0.578(17) 1 d D . P D 1
F21A F 1.2327(6) 0.7111(11) 0.7801(8) 0.076(4) Uani 0.393(16) 1 d D . P B 2
F19A F 1.2147(7) 0.7322(12) 0.8974(5) 0.096(5) Uani 0.393(16) 1 d D . P B 2
F20A F 1.2203(9) 0.5904(8) 0.8251(15) 0.110(6) Uani 0.393(16) 1 d D . P B 2
F13A F 0.9834(10) 0.3651(11) 0.4285(8) 0.086(5) Uani 0.422(17) 1 d D . P D 2
F15A F 1.0492(16) 0.2385(6) 0.4192(8) 0.102(6) Uani 0.422(17) 1 d D . P D 2
F14A F 1.1326(8) 0.3742(15) 0.5165(5) 0.132(9) Uani 0.422(17) 1 d D . P D 2
F9A F 0.4849(5) 0.4435(6) 0.3310(5) 0.077(2) Uani 0.636(14) 1 d D U P A 2
F8A F 0.6141(6) 0.5647(4) 0.4253(4) 0.0563(13) Uani 0.636(14) 1 d D U P A 2
F7A F 0.6537(7) 0.4435(6) 0.3459(5) 0.0646(15) Uani 0.636(14) 1 d D U P A 2
F12A F 0.4396(10) 0.1425(12) 0.5306(7) 0.103(6) Uani 0.55(2) 1 d D . P C 2
C34A C 0.4190(9) 0.1939(8) 0.4758(6) 0.041(3) Uani 0.55(2) 1 d D . P C 2
F11A F 0.3285(5) 0.2261(8) 0.4803(7) 0.074(3) Uani 0.55(2) 1 d D . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -2 0.1019
1 -1 -1 0.1092
0 2 -1 0.0892
2 -1 -2 0.1081
-1 0 1 0.0389
1 1 -2 0.0974
0 1 -1 0.0812
2 -1 0 0.1074
-2 1 0 0.0597
1 -2 2 0.0771
-2 0 1 0.0430
-1 1 -2 0.0705
0 0 1 0.0059
0 0 -1 0.0933
0 -1 -1 0.0624
0 -2 1 0.0879
-1 -2 1 0.0789
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
P2 Mn1 P1 160.50(3) . . ?
N1 Mn1 P1 80.36(5) . . ?
N1 Mn1 P2 80.65(5) . . ?
C3 Mn1 P1 93.46(7) . . ?
C3 Mn1 P2 91.57(7) . . ?
C3 Mn1 N1 91.92(9) . . ?
C3 Mn1 C1 173.99(10) . . ?
C1 Mn1 P1 88.15(7) . . ?
C1 Mn1 P2 88.80(7) . . ?
C1 Mn1 N1 94.06(9) . . ?
C2 Mn1 P1 99.15(7) . . ?
C2 Mn1 P2 100.02(7) . . ?
C2 Mn1 N1 177.45(9) . . ?
C2 Mn1 C3 85.61(10) . . ?
C2 Mn1 C1 88.42(10) . . ?
O4 P1 Mn1 102.53(6) . . ?
O4 P1 C7 98.98(10) . . ?
O4 P1 C4 101.88(10) . . ?
C7 P1 Mn1 119.41(8) . . ?
C7 P1 C4 106.30(11) . . ?
C4 P1 Mn1 123.04(8) . . ?
O5 P2 Mn1 102.11(6) . . ?
O5 P2 C13 100.52(10) . . ?
O5 P2 C10 101.95(12) . . ?
C13 P2 Mn1 118.65(8) . . ?
C10 P2 Mn1 124.17(9) . . ?
C10 P2 C13 105.19(12) . . ?
C16 O4 P1 118.50(14) . . ?
C20 O5 P2 118.83(14) . . ?
C16 N1 Mn1 121.54(14) . . ?
C16 N1 C20 117.32(19) . . ?
C20 N1 Mn1 121.14(15) . . ?
C21 C00O H00O 118.9 . . ?
C25 C00O H00O 118.9 . . ?
C25 C00O C21 122.2(2) . . ?
C22 C23 C26 120.6(2) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 C26 118.42(19) . . ?
C00O C21 C22 115.96(18) . . ?
C00O C21 B1 121.33(18) . . ?
C22 C21 B1 122.14(18) . . ?
C47 C48 C49 120.6(2) . . ?
C47 C48 C51 118.0(2) . . ?
C49 C48 C51 121.4(2) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C28 121.6(2) . . ?
C49 C44 C45 115.9(2) . . ?
C49 C44 B1 122.58(19) . . ?
C45 C44 B1 121.22(19) . . ?
C23 C22 C21 121.71(19) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C00O C25 C27 120.7(2) . . ?
C24 C25 C00O 120.8(2) . . ?
C24 C25 C27 118.53(19) . . ?
C33 C28 B1 123.22(19) . . ?
C29 C28 C33 116.27(19) . . ?
C29 C28 B1 119.87(18) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.36(19) . . ?
C25 C24 H24 120.8 . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 C50 119.5(2) . . ?
C45 C46 C50 120.0(2) . . ?
O4 C16 C17 119.3(2) . . ?
N1 C16 O4 117.06(19) . . ?
N1 C16 C17 123.6(2) . . ?
O3 C3 Mn1 174.3(2) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C38 C37 C36 122.1(2) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 C48 118.5(2) . . ?
C46 C47 H47 120.7 . . ?
C37 C36 B1 118.74(19) . . ?
C41 C36 C37 116.06(19) . . ?
C41 C36 B1 124.83(18) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.4(2) . . ?
C30 C29 H29 118.8 . . ?
O1 C1 Mn1 176.2(2) . . ?
C48 C49 C44 122.0(2) . . ?
C48 C49 H49 119.0 . . ?
C44 C49 H49 119.0 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C32 C31 C30 118.5(2) . . ?
C41 C40 C39 121.0(2) . . ?
C41 C40 C43 120.6(2) . . ?
C39 C40 C43 118.4(2) . . ?
P1 C7 H7 106.2 . . ?
C9 C7 P1 112.17(16) . . ?
C9 C7 H7 106.2 . . ?
C8 C7 P1 113.62(17) . . ?
C8 C7 H7 106.2 . . ?
C8 C7 C9 111.75(19) . . ?
C36 C41 H41 119.1 . . ?
C40 C41 C36 121.9(2) . . ?
C40 C41 H41 119.1 . . ?
C29 C30 C34 115.9(5) . . ?
C29 C30 C34A 123.8(5) . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 C34 123.6(5) . . ?
C31 C30 C34A 115.7(5) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.4(2) . . ?
C46 C45 H45 118.8 . . ?
O5 C20 C19 120.0(2) . . ?
N1 C20 O5 116.94(19) . . ?
N1 C20 C19 123.0(2) . . ?
F2 C26 F1 105.51(18) . . ?
F2 C26 C23 112.3(2) . . ?
F3 C26 F2 106.4(2) . . ?
F3 C26 F1 106.3(2) . . ?
F3 C26 C23 113.79(18) . . ?
F1 C26 C23 112.0(2) . . ?
C37 C38 C42 119.3(2) . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 C42 119.8(2) . . ?
O2 C2 Mn1 178.0(2) . . ?
C33 C32 C35 120.0(2) . . ?
C31 C32 C33 121.0(2) . . ?
C31 C32 C35 119.0(2) . . ?
F22 C51 C48 111.70(19) . . ?
F24 C51 F22 104.60(19) . . ?
F24 C51 C48 113.5(2) . . ?
F23 C51 F22 105.54(19) . . ?
F23 C51 F24 107.5(2) . . ?
F23 C51 C48 113.3(2) . . ?
P1 C4 H4 107.6 . . ?
C5 C4 P1 112.34(17) . . ?
C5 C4 H4 107.6 . . ?
C5 C4 C6 112.2(2) . . ?
C6 C4 P1 109.28(16) . . ?
C6 C4 H4 107.6 . . ?
C40 C39 H39 121.0 . . ?
C38 C39 C40 118.1(2) . . ?
C38 C39 H39 121.0 . . ?
C16 C17 H17 121.3 . . ?
C16 C17 C18 117.5(2) . . ?
C18 C17 H17 121.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C13 H13 106.4 . . ?
C14 C13 P2 113.88(19) . . ?
C14 C13 H13 106.4 . . ?
C14 C13 C15 111.9(2) . . ?
C15 C13 P2 111.26(18) . . ?
C15 C13 H13 106.4 . . ?
F6 C27 C25 112.7(2) . . ?
F5 C27 F6 106.3(2) . . ?
F5 C27 C25 113.12(19) . . ?
F4 C27 F6 105.9(2) . . ?
F4 C27 F5 106.0(2) . . ?
F4 C27 C25 112.3(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C20 C19 H19 121.1 . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 H19 121.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F8 C35 F9 105.1(7) . . ?
F8 C35 F7 108.7(7) . . ?
F8 C35 C32 115.7(6) . . ?
F9 C35 F7 102.3(6) . . ?
F9 C35 C32 112.5(6) . . ?
F7 C35 C32 111.5(5) . . ?
F9A C35 C32 113.0(4) . . ?
F8A C35 C32 112.6(4) . . ?
F8A C35 F9A 106.7(4) . . ?
F7A C35 C32 112.6(3) . . ?
F7A C35 F9A 106.7(4) . . ?
F7A C35 F8A 104.7(4) . . ?
F18 C43 F16 104.9(2) . . ?
F18 C43 C40 112.6(2) . . ?
F17 C43 F18 106.5(3) . . ?
F17 C43 F16 106.4(2) . . ?
F17 C43 C40 113.8(2) . . ?
F16 C43 C40 112.0(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C44 B1 C21 103.38(16) . . ?
C44 B1 C28 113.97(17) . . ?
C44 B1 C36 110.71(17) . . ?
C28 B1 C21 112.48(17) . . ?
C28 B1 C36 103.06(16) . . ?
C36 B1 C21 113.58(17) . . ?
F21 C50 C46 112.9(4) . . ?
F21 C50 F20 103.2(5) . . ?
F19 C50 C46 115.8(4) . . ?
F19 C50 F21 107.8(6) . . ?
F19 C50 F20 106.0(5) . . ?
F20 C50 C46 110.1(3) . . ?
F21A C50 C46 116.3(4) . . ?
F21A C50 F19A 101.5(6) . . ?
F21A C50 F20A 107.1(8) . . ?
F19A C50 C46 109.8(4) . . ?
F20A C50 C46 116.8(5) . . ?
F20A C50 F19A 103.7(8) . . ?
F15 C42 C38 113.8(3) . . ?
F15 C42 F13 106.8(5) . . ?
F14 C42 C38 114.3(3) . . ?
F14 C42 F15 104.5(5) . . ?
F14 C42 F13 106.1(5) . . ?
F13 C42 C38 110.7(3) . . ?
F13A C42 C38 114.9(4) . . ?
F13A C42 F15A 105.3(6) . . ?
F15A C42 C38 112.9(4) . . ?
F14A C42 C38 111.3(4) . . ?
F14A C42 F13A 105.2(7) . . ?
F14A C42 F15A 106.6(7) . . ?
P2 C10 H10 107.3 . . ?
C11 C10 P2 112.9(2) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 111.3(3) . . ?
C12 C10 P2 110.55(18) . . ?
C12 C10 H10 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F10 C34 C30 112.3(7) . . ?
F11 C34 F10 109.7(10) . . ?
F11 C34 C30 112.0(8) . . ?
F11 C34 F12 105.9(8) . . ?
F12 C34 F10 98.9(7) . . ?
F12 C34 C30 117.2(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F10 C34A C30 112.5(6) . . ?
F12A C34A F10 110.5(8) . . ?
F12A C34A C30 111.0(7) . . ?
F12A C34A F11A 106.2(8) . . ?
F11A C34A F10 101.6(7) . . ?
F11A C34A C30 114.5(7) . . ?
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
Mn1 P1 2.2505(6) . ?
Mn1 P2 2.2493(6) . ?
Mn1 N1 2.0466(18) . ?
Mn1 C3 1.848(2) . ?
Mn1 C1 1.859(2) . ?
Mn1 C2 1.800(2) . ?
P1 O4 1.6693(16) . ?
P1 C7 1.832(2) . ?
P1 C4 1.839(2) . ?
P2 O5 1.6718(17) . ?
P2 C13 1.844(2) . ?
P2 C10 1.826(3) . ?
F22 C51 1.359(3) . ?
F24 C51 1.342(3) . ?
F2 C26 1.342(3) . ?
F3 C26 1.328(3) . ?
F1 C26 1.343(3) . ?
F23 C51 1.328(3) . ?
O4 C16 1.355(3) . ?
F6 C27 1.335(3) . ?
F10 C34 1.329(10) . ?
F10 C34A 1.325(9) . ?
F5 C27 1.334(3) . ?
O5 C20 1.352(3) . ?
O1 C1 1.135(3) . ?
O2 C2 1.148(3) . ?
O3 C3 1.142(3) . ?
F4 C27 1.333(3) . ?
F18 C43 1.336(3) . ?
F17 C43 1.325(3) . ?
N1 C16 1.345(3) . ?
N1 C20 1.351(3) . ?
F8 C35 1.295(9) . ?
F16 C43 1.339(3) . ?
C00O H00O 0.9500 . ?
C00O C21 1.399(3) . ?
C00O C25 1.393(3) . ?
C23 C22 1.393(3) . ?
C23 C24 1.385(3) . ?
C23 C26 1.499(3) . ?
C21 C22 1.408(3) . ?
C21 B1 1.649(3) . ?
C48 C47 1.388(3) . ?
C48 C49 1.392(3) . ?
C48 C51 1.491(3) . ?
C33 H33 0.9500 . ?
C33 C28 1.398(3) . ?
C33 C32 1.396(3) . ?
C44 C49 1.397(3) . ?
C44 C45 1.402(3) . ?
C44 B1 1.635(3) . ?
F9 C35 1.317(8) . ?
F7 C35 1.322(8) . ?
C22 H22 0.9500 . ?
C25 C24 1.383(3) . ?
C25 C27 1.496(3) . ?
C28 C29 1.396(3) . ?
C28 B1 1.640(3) . ?
C24 H24 0.9500 . ?
C46 C47 1.382(3) . ?
C46 C45 1.385(3) . ?
C46 C50 1.488(3) . ?
C16 C17 1.376(3) . ?
F21 C50 1.303(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.406(3) . ?
C37 C38 1.388(3) . ?
C47 H47 0.9500 . ?
C36 C41 1.391(3) . ?
C36 B1 1.644(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C49 H49 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.387(3) . ?
C31 C32 1.379(3) . ?
C40 C41 1.391(3) . ?
C40 C39 1.392(3) . ?
C40 C43 1.493(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.535(3) . ?
C7 C8 1.530(3) . ?
C41 H41 0.9500 . ?
C30 C34 1.498(10) . ?
C30 C34A 1.498(9) . ?
C45 H45 0.9500 . ?
C20 C19 1.381(3) . ?
C38 C39 1.378(3) . ?
C38 C42 1.496(3) . ?
C32 C35 1.496(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.525(3) . ?
C4 C6 1.533(3) . ?
C39 H39 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.522(3) . ?
C13 C15 1.530(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.378(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C35 F9A 1.335(5) . ?
C35 F8A 1.330(6) . ?
C35 F7A 1.318(5) . ?
C18 H18 0.9500 . ?
C50 F19 1.284(6) . ?
C50 F20 1.339(6) . ?
C50 F21A 1.272(6) . ?
C50 F19A 1.348(8) . ?
C50 F20A 1.285(9) . ?
C42 F15 1.303(5) . ?
C42 F14 1.296(5) . ?
C42 F13 1.308(6) . ?
C42 F13A 1.290(6) . ?
C42 F15A 1.305(6) . ?
C42 F14A 1.289(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.514(4) . ?
C10 C12 1.539(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F11 C34 1.313(11) . ?
C34 F12 1.315(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F12A C34A 1.321(10) . ?
C34A F11A 1.325(10) . ?
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
Mn1 P1 O4 C16 -0.99(17) . . . . ?
Mn1 P1 C7 C9 -66.82(18) . . . . ?
Mn1 P1 C7 C8 165.23(14) . . . . ?
Mn1 P1 C4 C5 -72.09(19) . . . . ?
Mn1 P1 C4 C6 53.08(19) . . . . ?
Mn1 P2 O5 C20 5.9(2) . . . . ?
Mn1 P2 C13 C14 -158.57(16) . . . . ?
Mn1 P2 C13 C15 73.9(2) . . . . ?
Mn1 P2 C10 C11 80.4(2) . . . . ?
Mn1 P2 C10 C12 -45.0(2) . . . . ?
Mn1 N1 C16 O4 -0.8(3) . . . . ?
Mn1 N1 C16 C17 178.79(19) . . . . ?
Mn1 N1 C20 O5 -0.9(3) . . . . ?
Mn1 N1 C20 C19 -180.0(2) . . . . ?
P1 O4 C16 N1 1.2(3) . . . . ?
P1 O4 C16 C17 -178.40(18) . . . . ?
P2 O5 C20 N1 -3.9(3) . . . . ?
P2 O5 C20 C19 175.2(2) . . . . ?
O4 P1 C7 C9 -176.77(16) . . . . ?
O4 P1 C7 C8 55.28(18) . . . . ?
O4 P1 C4 C5 41.58(19) . . . . ?
O4 P1 C4 C6 166.74(16) . . . . ?
O4 C16 C17 C18 -179.6(2) . . . . ?
O5 P2 C13 C14 -48.4(2) . . . . ?
O5 P2 C13 C15 -175.94(19) . . . . ?
O5 P2 C10 C11 -33.4(2) . . . . ?
O5 P2 C10 C12 -158.8(2) . . . . ?
O5 C20 C19 C18 -177.5(2) . . . . ?
N1 C16 C17 C18 0.8(4) . . . . ?
N1 C20 C19 C18 1.5(4) . . . . ?
C00O C21 C22 C23 -0.1(3) . . . . ?
C00O C21 B1 C44 -79.6(2) . . . . ?
C00O C21 B1 C28 156.97(19) . . . . ?
C00O C21 B1 C36 40.4(3) . . . . ?
C00O C25 C24 C23 0.5(4) . . . . ?
C00O C25 C27 F6 131.8(2) . . . . ?
C00O C25 C27 F5 11.2(4) . . . . ?
C00O C25 C27 F4 -108.7(3) . . . . ?
C21 C00O C25 C24 -1.6(4) . . . . ?
C21 C00O C25 C27 179.3(2) . . . . ?
C33 C28 C29 C30 -1.4(3) . . . . ?
C33 C28 B1 C21 146.91(19) . . . . ?
C33 C28 B1 C44 29.6(3) . . . . ?
C33 C28 B1 C36 -90.4(2) . . . . ?
C33 C32 C35 F8 -19.5(9) . . . . ?
C33 C32 C35 F9 -140.4(6) . . . . ?
C33 C32 C35 F7 105.4(8) . . . . ?
C33 C32 C35 F9A -166.8(5) . . . . ?
C33 C32 C35 F8A -45.9(4) . . . . ?
C33 C32 C35 F7A 72.2(5) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C22 C23 C26 F2 106.8(2) . . . . ?
C22 C23 C26 F3 -14.2(3) . . . . ?
C22 C23 C26 F1 -134.7(2) . . . . ?
C22 C21 B1 C44 91.4(2) . . . . ?
C22 C21 B1 C28 -32.0(3) . . . . ?
C22 C21 B1 C36 -148.6(2) . . . . ?
C25 C00O C21 C22 1.3(3) . . . . ?
C25 C00O C21 B1 172.9(2) . . . . ?
C28 C33 C32 C31 0.1(3) . . . . ?
C28 C33 C32 C35 -176.9(2) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C28 C29 C30 C34 175.0(5) . . . . ?
C28 C29 C30 C34A -173.5(6) . . . . ?
C24 C23 C22 C21 -1.0(3) . . . . ?
C24 C23 C26 F2 -74.0(3) . . . . ?
C24 C23 C26 F3 165.0(2) . . . . ?
C24 C23 C26 F1 44.5(3) . . . . ?
C24 C25 C27 F6 -47.4(3) . . . . ?
C24 C25 C27 F5 -168.0(2) . . . . ?
C24 C25 C27 F4 72.1(3) . . . . ?
C16 N1 C20 O5 178.2(2) . . . . ?
C16 N1 C20 C19 -0.9(4) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C37 C36 C41 C40 1.1(3) . . . . ?
C37 C36 B1 C21 -162.64(19) . . . . ?
C37 C36 B1 C44 -46.9(3) . . . . ?
C37 C36 B1 C28 75.4(2) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C37 C38 C42 F15 153.4(7) . . . . ?
C37 C38 C42 F14 33.4(7) . . . . ?
C37 C38 C42 F13 -86.4(8) . . . . ?
C37 C38 C42 F13A -37.9(9) . . . . ?
C37 C38 C42 F15A -158.6(10) . . . . ?
C37 C38 C42 F14A 81.5(12) . . . . ?
C47 C48 C49 C44 -0.5(3) . . . . ?
C47 C48 C51 F22 -54.4(3) . . . . ?
C47 C48 C51 F24 -172.33(19) . . . . ?
C47 C48 C51 F23 64.7(3) . . . . ?
C47 C46 C45 C44 0.1(3) . . . . ?
C47 C46 C50 F21 136.7(5) . . . . ?
C47 C46 C50 F19 11.8(9) . . . . ?
C47 C46 C50 F20 -108.5(8) . . . . ?
C47 C46 C50 F21A -64.2(9) . . . . ?
C47 C46 C50 F19A 50.2(8) . . . . ?
C47 C46 C50 F20A 167.8(13) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C36 C37 C38 C42 179.4(2) . . . . ?
C29 C28 B1 C21 -42.6(3) . . . . ?
C29 C28 B1 C44 -159.91(18) . . . . ?
C29 C28 B1 C36 80.1(2) . . . . ?
C29 C30 C34 F10 -150.3(6) . . . . ?
C29 C30 C34 F11 85.8(11) . . . . ?
C29 C30 C34 F12 -36.9(10) . . . . ?
C29 C30 C34A F10 -135.1(6) . . . . ?
C29 C30 C34A F12A -10.7(11) . . . . ?
C29 C30 C34A F11A 109.6(7) . . . . ?
C49 C48 C47 C46 0.1(3) . . . . ?
C49 C48 C51 F22 125.9(2) . . . . ?
C49 C48 C51 F24 8.0(3) . . . . ?
C49 C48 C51 F23 -115.1(2) . . . . ?
C49 C44 C45 C46 -0.4(3) . . . . ?
C49 C44 B1 C21 -83.3(2) . . . . ?
C49 C44 B1 C28 39.1(3) . . . . ?
C49 C44 B1 C36 154.68(18) . . . . ?
C31 C30 C34 F10 23.9(11) . . . . ?
C31 C30 C34 F11 -100.0(12) . . . . ?
C31 C30 C34 F12 137.4(8) . . . . ?
C31 C30 C34A F10 50.7(11) . . . . ?
C31 C30 C34A F12A 175.0(10) . . . . ?
C31 C30 C34A F11A -64.7(9) . . . . ?
C31 C32 C35 F8 163.4(9) . . . . ?
C31 C32 C35 F9 42.6(7) . . . . ?
C31 C32 C35 F7 -71.7(8) . . . . ?
C31 C32 C35 F9A 16.1(6) . . . . ?
C31 C32 C35 F8A 137.0(4) . . . . ?
C31 C32 C35 F7A -104.9(5) . . . . ?
C7 P1 O4 C16 122.00(17) . . . . ?
C7 P1 C4 C5 144.73(18) . . . . ?
C7 P1 C4 C6 -90.10(18) . . . . ?
C41 C36 B1 C21 24.7(3) . . . . ?
C41 C36 B1 C44 140.5(2) . . . . ?
C41 C36 B1 C28 -97.3(2) . . . . ?
C41 C40 C39 C38 -0.4(4) . . . . ?
C41 C40 C43 F18 126.4(3) . . . . ?
C41 C40 C43 F17 5.1(4) . . . . ?
C41 C40 C43 F16 -115.7(3) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C30 C31 C32 C35 176.0(2) . . . . ?
C45 C44 C49 C48 0.6(3) . . . . ?
C45 C44 B1 C21 90.0(2) . . . . ?
C45 C44 B1 C28 -147.62(18) . . . . ?
C45 C44 B1 C36 -32.0(2) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C50 F21 -43.5(5) . . . . ?
C45 C46 C50 F19 -168.4(8) . . . . ?
C45 C46 C50 F20 71.3(8) . . . . ?
C45 C46 C50 F21A 115.6(9) . . . . ?
C45 C46 C50 F19A -129.9(8) . . . . ?
C45 C46 C50 F20A -12.4(13) . . . . ?
C20 N1 C16 O4 -179.9(2) . . . . ?
C20 N1 C16 C17 -0.3(3) . . . . ?
C20 C19 C18 C17 -0.9(4) . . . . ?
C26 C23 C22 C21 178.2(2) . . . . ?
C26 C23 C24 C25 -178.4(2) . . . . ?
C38 C37 C36 C41 -0.9(3) . . . . ?
C38 C37 C36 B1 -174.2(2) . . . . ?
C32 C33 C28 C29 1.1(3) . . . . ?
C32 C33 C28 B1 171.88(19) . . . . ?
C32 C31 C30 C29 0.7(4) . . . . ?
C32 C31 C30 C34 -173.2(6) . . . . ?
C32 C31 C30 C34A 175.2(5) . . . . ?
C51 C48 C47 C46 -179.60(19) . . . . ?
C51 C48 C49 C44 179.24(19) . . . . ?
C4 P1 O4 C16 -129.12(17) . . . . ?
C4 P1 C7 C9 77.96(19) . . . . ?
C4 P1 C7 C8 -49.99(19) . . . . ?
C39 C40 C41 C36 -0.4(4) . . . . ?
C39 C40 C43 F18 -54.0(3) . . . . ?
C39 C40 C43 F17 -175.4(2) . . . . ?
C39 C40 C43 F16 63.9(3) . . . . ?
C39 C38 C42 F15 -27.3(7) . . . . ?
C39 C38 C42 F14 -147.3(7) . . . . ?
C39 C38 C42 F13 92.9(8) . . . . ?
C39 C38 C42 F13A 141.4(9) . . . . ?
C39 C38 C42 F15A 20.7(10) . . . . ?
C39 C38 C42 F14A -99.2(11) . . . . ?
C13 P2 O5 C20 -116.6(2) . . . . ?
C13 P2 C10 C11 -137.9(2) . . . . ?
C13 P2 C10 C12 96.7(2) . . . . ?
C27 C25 C24 C23 179.6(2) . . . . ?
C43 C40 C41 C36 179.1(2) . . . . ?
C43 C40 C39 C38 -180.0(2) . . . . ?
B1 C21 C22 C23 -171.5(2) . . . . ?
B1 C44 C49 C48 174.26(18) . . . . ?
B1 C44 C45 C46 -174.18(18) . . . . ?
B1 C28 C29 C30 -172.5(2) . . . . ?
B1 C36 C41 C40 173.9(2) . . . . ?
C50 C46 C47 C48 179.9(2) . . . . ?
C50 C46 C45 C44 -179.7(2) . . . . ?
C42 C38 C39 C40 -178.8(2) . . . . ?
C10 P2 O5 C20 135.2(2) . . . . ?
C10 P2 C13 C14 57.2(2) . . . . ?
C10 P2 C13 C15 -70.4(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9987 1.9990 -2.0009 0.0147 0.1179 -0.2491
0.9996 -0.9985 -0.9991 -0.0085 -0.1620 -0.0754
-0.0005 1.9985 -1.0012 -0.0110 0.1766 -0.1330
1.9988 -0.9980 -1.9988 0.0173 -0.2207 -0.1916
-0.9993 -0.0005 0.9997 -0.0258 0.0588 0.1162
0.9990 1.0000 -2.0003 -0.0196 0.0147 -0.2084
-0.0002 0.9995 -1.0006 -0.0453 0.0734 -0.0922
1.9987 -0.9990 0.0012 0.1766 -0.1611 -0.0887
-1.9987 0.9990 -0.0012 -0.1766 0.1611 0.0887
0.9996 -1.9991 2.0015 0.1961 -0.1758 0.1197
-1.9984 -0.0005 0.9994 -0.1312 0.0877 0.1809
-0.9993 1.0001 -2.0008 -0.2304 0.0726 -0.0789
-0.0001 -0.0005 1.0000 0.0796 0.0298 0.0515
0.0001 0.0005 -1.0000 -0.0796 -0.0298 -0.0515
0.0004 -0.9985 -0.9993 -0.1139 -0.1330 -0.0107
0.0005 -1.9985 1.0012 0.0110 -0.1766 0.1330
-0.9986 -1.9985 1.0010 -0.0944 -0.1477 0.1977
