#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:38:57 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715193.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_7715193
loop_
_publ_author_name
'Mohite, Manali A.'
'Sheokand, Sonu'
'Mondal, Dipanjan'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Catalytic utility of PNN-based MnI pincer complexes in the
 synthesis of quinolines and transfer hydrogenation of carbonyl
 derivatives.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5580
_journal_page_last               5591
_journal_paper_doi               10.1039/d4dt00001c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H24 Mn N5 O3 P, B F4'
_chemical_formula_sum            'C30 H24 B F4 Mn N5 O3 P'
_chemical_formula_weight         675.26
_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             2023-08-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-18 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.870(2)
_cell_angle_beta                 102.085(2)
_cell_angle_gamma                94.427(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9264(3)
_cell_length_b                   13.0268(3)
_cell_length_c                   13.0647(3)
_cell_measurement_reflns_used    8900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6730
_cell_measurement_theta_min      2.1940
_cell_volume                     1480.33(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   0.50    2.00  13.01 -15.82 -31.50    --   720
  2  ω    -68.38   0.12   0.50    2.00    --  -15.82  94.56   1.16  137
  3  ω    -68.38   0.12   0.50    2.00    --  -15.82  94.56 145.16  137
  4  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25  20.08  264
  5  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25 173.08  264
  6  ω    -68.38   0.12   0.50    2.00    --  -15.82  94.56-142.84  137
  7  ω    -68.38   0.12   0.50    2.00    --  -15.82  94.56  73.16  137
  8  φ    -10.27 349.73   0.50    2.00  75.04 -15.82  31.50    --   720
  9  ω    -76.28   0.22   0.50    2.00    --  -23.73  94.56 -34.84  153
 10  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.24 -84.92  264
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352995000
_diffrn_orient_matrix_UB_12      0.0463330000
_diffrn_orient_matrix_UB_13      -0.0132036000
_diffrn_orient_matrix_UB_21      0.0561581000
_diffrn_orient_matrix_UB_22      0.0271660000
_diffrn_orient_matrix_UB_23      0.0396434000
_diffrn_orient_matrix_UB_31      0.0474197000
_diffrn_orient_matrix_UB_32      0.0100422000
_diffrn_orient_matrix_UB_33      -0.0366052000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.032
_diffrn_reflns_theta_min         1.569
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         10908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0544
_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)+(0.0420P)²+0.5111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6470
_reflns_number_total             10908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00001c2.cif
_cod_data_source_block           msb_mm_mbf4_second_autored
_cod_depositor_comments
'Adding full bibliography for 7715191--7715193.cif.'
_cod_database_code               7715193
_shelx_shelxl_version_number     2014/7
_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   0.971
_shelx_estimated_absorpt_t_min   0.948
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C3(H3), C21(H21), C9(H9), C27(H27), C15(H15), C13(H13),
 C19(H19), C23(H23), C11(H11), C12(H12), C26(H26), C10(H10), C25(H25), C16(H16),
  C24(H24), C17(H17), C18(H18)
1.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_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 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.466
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 0.60978(3) 0.22378(2) 0.10697(2) 0.03276(9) Uani 1 1 d . . . . .
P1 P 0.39071(6) 0.19531(4) 0.17546(4) 0.03398(12) Uani 1 1 d . . . . .
N1 N 0.57239(18) 0.36873(12) 0.16165(12) 0.0329(3) Uani 1 1 d . . . . .
F3 F 0.9872(2) 0.64042(14) 0.24233(13) 0.0773(5) Uani 1 1 d . . . . .
N3 N 0.75812(18) 0.23760(13) 0.24678(12) 0.0354(4) Uani 1 1 d . . . . .
O1 O 0.6716(2) 0.00876(13) 0.07030(15) 0.0626(5) Uani 1 1 d . . . . .
O2 O 0.4143(2) 0.21439(13) -0.10649(12) 0.0558(4) Uani 1 1 d . . . . .
N2 N 0.32670(19) 0.37134(13) 0.05793(13) 0.0386(4) Uani 1 1 d . . . . .
N5 N 0.9331(2) 0.23084(14) 0.38354(13) 0.0414(4) Uani 1 1 d . . . . .
F4 F 1.0880(2) 0.55147(14) 0.38242(13) 0.0848(5) Uani 1 1 d . . . . .
O3 O 0.8654(2) 0.29913(16) 0.00693(15) 0.0686(5) Uani 1 1 d . . . . .
N4 N 0.8482(2) 0.17340(14) 0.30109(13) 0.0397(4) Uani 1 1 d . . . . .
F1 F 1.0739(3) 0.48549(15) 0.22007(15) 0.1031(7) Uani 1 1 d . . . . .
F2 F 1.2386(2) 0.6261(2) 0.27834(18) 0.1146(8) Uani 1 1 d . . . . .
C1 C 0.6832(2) 0.40993(15) 0.24429(15) 0.0356(4) Uani 1 1 d . . . . .
C20 C 0.7844(2) 0.33393(16) 0.29236(16) 0.0380(4) Uani 1 1 d . . . . .
C5 C 0.4515(2) 0.42441(15) 0.12430(15) 0.0347(4) Uani 1 1 d . . . . .
C8 C 0.2822(2) 0.07052(16) 0.17214(16) 0.0372(4) Uani 1 1 d . . . . .
C4 C 0.4561(3) 0.52853(17) 0.15281(17) 0.0434(5) Uani 1 1 d . . . . .
H4 H 0.3782 0.5684 0.1213 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4150(2) 0.24246(17) 0.31061(16) 0.0407(5) Uani 1 1 d . . . . .
C2 C 0.6898(3) 0.51091(16) 0.27810(17) 0.0432(5) Uani 1 1 d . . . . .
H2 H 0.7676 0.5377 0.3330 0.052 Uiso 1 1 calc R U . . .
C30 C 0.7693(3) 0.27122(16) 0.04675(17) 0.0413(5) Uani 1 1 d . . . . .
C7 C 0.2554(2) 0.27757(16) 0.09576(17) 0.0399(5) Uani 1 1 d . . . . .
H7A H 0.1971 0.2370 0.0357 0.048 Uiso 1 1 calc R U . . .
H7B H 0.1834 0.2978 0.1370 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5778(3) 0.57155(17) 0.22852(18) 0.0471(5) Uani 1 1 d . . . . .
H3 H 0.5844 0.6414 0.2461 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8969(3) 0.32916(17) 0.38075(17) 0.0443(5) Uani 1 1 d . . . . .
H21 H 0.9393 0.3825 0.4286 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4854(2) 0.22140(16) -0.02263(17) 0.0389(4) Uani 1 1 d . . . . .
C22 C 1.0395(2) 0.18188(18) 0.46262(17) 0.0437(5) Uani 1 1 d . . . . .
C28 C 0.6465(2) 0.09197(17) 0.08426(16) 0.0404(5) Uani 1 1 d . . . . .
C9 C 0.1229(3) 0.05676(19) 0.1475(2) 0.0522(6) Uani 1 1 d . . . . .
H9 H 0.0655 0.1125 0.1274 0.063 Uiso 1 1 calc R U . . .
C27 C 1.0610(3) 0.2174(2) 0.56517(19) 0.0553(6) Uani 1 1 d . . . . .
H27 H 1.0087 0.2720 0.5824 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3509(3) 0.32981(19) 0.3380(2) 0.0554(6) Uani 1 1 d . . . . .
H15 H 0.2832 0.3625 0.2873 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3629(3) -0.01477(18) 0.2011(2) 0.0526(6) Uani 1 1 d . . . . .
H13 H 0.4698 -0.0076 0.2158 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5150(3) 0.1932(2) 0.38777(18) 0.0562(6) Uani 1 1 d . . . . .
H19 H 0.5579 0.1341 0.3709 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2121(3) 0.43173(19) -0.00614(19) 0.0494(6) Uani 1 1 d . . . . .
H6A H 0.1514 0.4613 0.0375 0.074 Uiso 1 1 calc R U . . .
H6B H 0.1465 0.3877 -0.0594 0.074 Uiso 1 1 calc R U . . .
H6C H 0.2634 0.4857 -0.0384 0.074 Uiso 1 1 calc R U . . .
C23 C 1.1147(3) 0.1015(2) 0.4347(2) 0.0561(6) Uani 1 1 d . . . . .
H23 H 1.0991 0.0790 0.3651 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1308(3) -0.1224(2) 0.1844(2) 0.0612(7) Uani 1 1 d . . . . .
H11 H 0.0800 -0.1865 0.1896 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2880(3) -0.11026(19) 0.2085(2) 0.0594(7) Uani 1 1 d . . . . .
H12 H 0.3442 -0.1662 0.2299 0.071 Uiso 1 1 calc R U . . .
C26 C 1.1615(3) 0.1704(2) 0.6416(2) 0.0674(8) Uani 1 1 d . . . . .
H26 H 1.1782 0.1939 0.7110 0.081 Uiso 1 1 calc R U . . .
C10 C 0.0490(3) -0.0405(2) 0.1527(2) 0.0659(7) Uani 1 1 d . . . . .
H10 H -0.0577 -0.0497 0.1343 0.079 Uiso 1 1 calc R U . . .
C25 C 1.2367(3) 0.0893(3) 0.6155(2) 0.0758(9) Uani 1 1 d . . . . .
H25 H 1.3031 0.0573 0.6675 0.091 Uiso 1 1 calc R U . . .
C16 C 0.3869(4) 0.3689(3) 0.4404(3) 0.0796(9) Uani 1 1 d . . . . .
H16 H 0.3432 0.4273 0.4583 0.095 Uiso 1 1 calc R U . . .
C24 C 1.2145(3) 0.0545(3) 0.5123(3) 0.0739(8) Uani 1 1 d . . . . .
H24 H 1.2665 -0.0003 0.4951 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4869(4) 0.3211(3) 0.5148(2) 0.0867(11) Uani 1 1 d . . . . .
H17 H 0.5128 0.3483 0.5830 0.104 Uiso 1 1 calc R U . . .
C18 C 0.5495(4) 0.2334(3) 0.4900(2) 0.0781(9) Uani 1 1 d . . . . .
H18 H 0.6153 0.2007 0.5417 0.094 Uiso 1 1 calc R U . . .
B1 B 1.0991(4) 0.5746(3) 0.2812(3) 0.0602(8) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
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'
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
N1 Mn1 P1 75.64(5) . . ?
N3 Mn1 P1 95.51(5) . . ?
N3 Mn1 N1 77.77(7) . . ?
C30 Mn1 P1 168.76(7) . . ?
C30 Mn1 N1 94.70(8) . . ?
C30 Mn1 N3 87.90(8) . . ?
C29 Mn1 P1 88.15(7) . . ?
C29 Mn1 N1 99.72(8) . . ?
C29 Mn1 N3 174.86(8) . . ?
C29 Mn1 C30 87.84(9) . . ?
C28 Mn1 P1 99.35(7) . . ?
C28 Mn1 N1 169.56(8) . . ?
C28 Mn1 N3 93.79(8) . . ?
C28 Mn1 C30 91.09(10) . . ?
C28 Mn1 C29 89.16(9) . . ?
C8 P1 Mn1 124.07(7) . . ?
C8 P1 C14 104.06(9) . . ?
C8 P1 C7 104.59(9) . . ?
C14 P1 Mn1 113.82(7) . . ?
C14 P1 C7 106.02(11) . . ?
C7 P1 Mn1 102.67(7) . . ?
C1 N1 Mn1 115.12(13) . . ?
C5 N1 Mn1 126.73(13) . . ?
C5 N1 C1 118.15(17) . . ?
N4 N3 Mn1 132.77(14) . . ?
N4 N3 C20 110.98(16) . . ?
C20 N3 Mn1 115.93(13) . . ?
C5 N2 C7 118.43(16) . . ?
C5 N2 C6 117.95(17) . . ?
C6 N2 C7 111.98(16) . . ?
N4 N5 C22 119.35(18) . . ?
C21 N5 N4 111.75(17) . . ?
C21 N5 C22 128.81(19) . . ?
N3 N4 N5 105.01(16) . . ?
N1 C1 C20 112.25(17) . . ?
N1 C1 C2 122.30(19) . . ?
C2 C1 C20 125.39(19) . . ?
N3 C20 C1 116.16(17) . . ?
N3 C20 C21 107.01(18) . . ?
C21 C20 C1 136.5(2) . . ?
N1 C5 N2 115.91(17) . . ?
N1 C5 C4 120.55(19) . . ?
N2 C5 C4 123.54(19) . . ?
C9 C8 P1 123.75(17) . . ?
C13 C8 P1 118.17(16) . . ?
C13 C8 C9 118.0(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C15 C14 P1 122.94(19) . . ?
C15 C14 C19 119.2(2) . . ?
C19 C14 P1 117.54(18) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(2) . . ?
C3 C2 H2 120.9 . . ?
O3 C30 Mn1 178.0(2) . . ?
P1 C7 H7A 108.5 . . ?
P1 C7 H7B 108.5 . . ?
N2 C7 P1 115.23(14) . . ?
N2 C7 H7A 108.5 . . ?
N2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
N5 C21 C20 105.25(19) . . ?
N5 C21 H21 127.4 . . ?
C20 C21 H21 127.4 . . ?
O2 C29 Mn1 174.63(19) . . ?
C27 C22 N5 118.4(2) . . ?
C23 C22 N5 119.7(2) . . ?
C23 C22 C27 122.0(2) . . ?
O1 C28 Mn1 179.2(2) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C22 C27 H27 120.6 . . ?
C26 C27 C22 118.8(3) . . ?
C26 C27 H27 120.6 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.7(3) . . ?
C24 C23 H23 120.7 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
F4 B1 F3 108.3(2) . . ?
F1 B1 F3 109.3(3) . . ?
F1 B1 F4 109.5(3) . . ?
F1 B1 F2 111.4(3) . . ?
F2 B1 F3 106.7(3) . . ?
F2 B1 F4 111.5(3) . . ?
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 2.3223(6) . ?
Mn1 N1 2.0842(16) . ?
Mn1 N3 2.0157(16) . ?
Mn1 C30 1.838(2) . ?
Mn1 C29 1.818(2) . ?
Mn1 C28 1.804(2) . ?
P1 C8 1.822(2) . ?
P1 C14 1.824(2) . ?
P1 C7 1.843(2) . ?
N1 C1 1.373(2) . ?
N1 C5 1.357(2) . ?
F3 B1 1.387(4) . ?
N3 N4 1.316(2) . ?
N3 C20 1.363(3) . ?
O1 C28 1.143(3) . ?
O2 C29 1.144(2) . ?
N2 C5 1.389(3) . ?
N2 C7 1.473(3) . ?
N2 C6 1.467(3) . ?
N5 N4 1.357(2) . ?
N5 C21 1.344(3) . ?
N5 C22 1.442(3) . ?
F4 B1 1.383(4) . ?
O3 C30 1.133(3) . ?
F1 B1 1.375(4) . ?
F2 B1 1.376(4) . ?
C1 C20 1.453(3) . ?
C1 C2 1.374(3) . ?
C20 C21 1.368(3) . ?
C5 C4 1.396(3) . ?
C8 C9 1.387(3) . ?
C8 C13 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.383(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.398(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.380(3) . ?
C22 C23 1.371(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.380(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.390(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(4) . ?
C11 C10 1.359(4) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.371(4) . ?
C10 H10 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(5) . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.374(5) . ?
C18 H18 0.9300 . ?
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 C8 C9 -137.00(17) . . . . ?
Mn1 P1 C8 C13 46.4(2) . . . . ?
Mn1 P1 C14 C15 106.57(18) . . . . ?
Mn1 P1 C14 C19 -67.14(18) . . . . ?
Mn1 P1 C7 N2 -30.68(17) . . . . ?
Mn1 N1 C1 C20 -13.7(2) . . . . ?
Mn1 N1 C1 C2 168.86(16) . . . . ?
Mn1 N1 C5 N2 13.8(2) . . . . ?
Mn1 N1 C5 C4 -166.42(14) . . . . ?
Mn1 N3 N4 N5 173.38(14) . . . . ?
Mn1 N3 C20 C1 10.4(2) . . . . ?
Mn1 N3 C20 C21 -174.77(14) . . . . ?
P1 C8 C9 C10 -176.3(2) . . . . ?
P1 C8 C13 C12 174.8(2) . . . . ?
P1 C14 C15 C16 -172.8(2) . . . . ?
P1 C14 C19 C18 173.2(2) . . . . ?
N1 C1 C20 N3 2.4(3) . . . . ?
N1 C1 C20 C21 -170.3(2) . . . . ?
N1 C1 C2 C3 1.9(3) . . . . ?
N1 C5 C4 C3 -7.1(3) . . . . ?
N3 C20 C21 N5 0.3(2) . . . . ?
N2 C5 C4 C3 172.69(19) . . . . ?
N5 C22 C27 C26 179.4(2) . . . . ?
N5 C22 C23 C24 -178.9(2) . . . . ?
N4 N3 C20 C1 -175.19(16) . . . . ?
N4 N3 C20 C21 -0.4(2) . . . . ?
N4 N5 C21 C20 -0.2(2) . . . . ?
N4 N5 C22 C27 -145.3(2) . . . . ?
N4 N5 C22 C23 34.0(3) . . . . ?
C1 N1 C5 N2 -165.95(17) . . . . ?
C1 N1 C5 C4 13.9(3) . . . . ?
C1 C20 C21 N5 173.5(2) . . . . ?
C1 C2 C3 C4 5.2(3) . . . . ?
C20 N3 N4 N5 0.3(2) . . . . ?
C20 C1 C2 C3 -175.2(2) . . . . ?
C5 N1 C1 C20 166.04(16) . . . . ?
C5 N1 C1 C2 -11.4(3) . . . . ?
C5 N2 C7 P1 -38.4(2) . . . . ?
C5 C4 C3 C2 -2.7(3) . . . . ?
C8 P1 C14 C15 -115.53(19) . . . . ?
C8 P1 C14 C19 70.76(19) . . . . ?
C8 P1 C7 N2 -161.36(16) . . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C8 C13 C12 C11 1.7(4) . . . . ?
C14 P1 C8 C9 90.8(2) . . . . ?
C14 P1 C8 C13 -85.81(19) . . . . ?
C14 P1 C7 N2 89.01(17) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C14 C19 C18 C17 -0.5(4) . . . . ?
C2 C1 C20 N3 179.77(19) . . . . ?
C2 C1 C20 C21 7.0(4) . . . . ?
C7 P1 C8 C9 -20.3(2) . . . . ?
C7 P1 C8 C13 163.15(18) . . . . ?
C7 P1 C14 C15 -5.5(2) . . . . ?
C7 P1 C14 C19 -179.24(17) . . . . ?
C7 N2 C5 N1 55.7(2) . . . . ?
C7 N2 C5 C4 -124.1(2) . . . . ?
C21 N5 N4 N3 -0.1(2) . . . . ?
C21 N5 C22 C27 30.8(3) . . . . ?
C21 N5 C22 C23 -149.8(2) . . . . ?
C22 N5 N4 N3 176.74(17) . . . . ?
C22 N5 C21 C20 -176.6(2) . . . . ?
C22 C27 C26 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C9 C8 C13 C12 -2.0(4) . . . . ?
C27 C22 C23 C24 0.4(4) . . . . ?
C27 C26 C25 C24 0.9(5) . . . . ?
C15 C14 C19 C18 -0.8(4) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C13 C8 C9 C10 0.3(4) . . . . ?
C19 C14 C15 C16 0.9(4) . . . . ?
C6 N2 C5 N1 -163.99(18) . . . . ?
C6 N2 C5 C4 16.2(3) . . . . ?
C6 N2 C7 P1 179.08(16) . . . . ?
C23 C22 C27 C26 0.1(4) . . . . ?
C12 C11 C10 C9 -2.0(4) . . . . ?
C26 C25 C24 C23 -0.5(5) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C16 C17 C18 C19 1.6(5) . . . . ?
