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#$Date: 2024-04-05 02:38:57 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715191.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_7715191
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, Br'
_chemical_formula_sum            'C30 H24 Br Mn N5 O3 P'
_chemical_formula_weight         668.36
_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
_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                98.226(9)
_cell_angle_beta                 97.121(7)
_cell_angle_gamma                101.652(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7605(18)
_cell_length_b                   10.686(2)
_cell_length_c                   16.726(4)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.49
_cell_volume                     1498.8(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42104
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.5981.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.964
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0727
_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)+(0.1295P)²+3.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4632
_reflns_number_total             5342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00001c2.cif
_cod_data_source_block           try_a
_cod_depositor_comments
'Adding full bibliography for 7715191--7715193.cif.'
_cod_original_cell_volume        1498.9(6)
_cod_database_code               7715191
_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   0.903
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
2. Rigid body (RIGU) restrains
 N1, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Br1A(0.375) Br1B(0.125) Br1(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C10(H10), C4(H4), C21(H21), C25(H25), C23(H23), C2(H2),
 C3(H3), C19(H19), C24(H24), C11(H11), C16(H16), C26(H26), C18(H18), C27(H27),
 C17(H17), C13(H13), C12(H12)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.48279(7) 0.86558(7) 0.65284(4) 0.0416(3) Uani 1 1 d . . . . .
Br1A Br 0.78607(17) 0.68731(13) 1.03488(7) 0.0456(4) Uani 0.375 1 d . . P . .
P1 P 0.22488(13) 0.82320(14) 0.67459(8) 0.0451(4) Uani 1 1 d . . . . .
O3 O 0.8112(4) 0.9742(3) 0.6308(2) 0.0529(9) Uani 1 1 d . . . . .
Br1B Br 0.9874(10) 0.9626(9) 1.0989(6) 0.110(2) Uani 0.125 1 d . . P . .
Br1 Br 0.91044(16) 0.84773(17) 1.05029(8) 0.0750(5) Uani 0.5 1 d . . P . .
O1 O 0.4354(5) 0.6778(4) 0.4990(3) 0.0686(12) Uani 1 1 d . . . . .
O2 O 0.4075(5) 1.0663(4) 0.5600(3) 0.0662(12) Uani 1 1 d . . . . .
N1 N 0.4979(4) 0.9624(4) 0.7717(3) 0.0448(9) Uani 1 1 d . U . . .
N5 N 0.6616(5) 0.6022(5) 0.7727(3) 0.0520(11) Uani 1 1 d . . . . .
N2 N 0.3224(5) 1.0898(4) 0.7366(3) 0.0530(11) Uani 1 1 d . . . . .
N3 N 0.5576(4) 0.7416(4) 0.7209(3) 0.0455(10) Uani 1 1 d . . . . .
N4 N 0.5831(4) 0.6244(4) 0.7030(3) 0.0472(10) Uani 1 1 d . . . . .
C9 C -0.0762(6) 0.6753(4) 0.6076(3) 0.0417(10) Uani 1 1 d . . . . .
H9 H -0.0865 0.6616 0.6617 0.050 Uiso 1 1 calc R U . . .
C30 C 0.6881(5) 0.9301(4) 0.6418(3) 0.0402(10) Uani 1 1 d . . . . .
C5 C 0.4324(5) 1.0629(5) 0.7960(3) 0.0512(12) Uani 1 1 d . U . . .
C8 C 0.0608(5) 0.7459(6) 0.5927(3) 0.0486(12) Uani 1 1 d . . . . .
C1 C 0.5853(5) 0.9190(6) 0.8310(3) 0.0495(12) Uani 1 1 d . . . . .
C28 C 0.4537(5) 0.7514(6) 0.5583(4) 0.0501(13) Uani 1 1 d . . . . .
C7 C 0.1856(6) 0.9855(6) 0.6999(3) 0.0536(14) Uani 1 1 d . . . . .
H7A H 0.1362 1.0086 0.6492 0.064 Uiso 1 1 calc R U . . .
H7B H 0.1076 0.9812 0.7380 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6173(5) 0.7946(5) 0.8005(3) 0.0493(12) Uani 1 1 d . . . . .
C29 C 0.4343(5) 0.9896(6) 0.5982(3) 0.0504(13) Uani 1 1 d . . . . .
C15 C 0.1485(6) 0.8004(6) 0.8318(3) 0.0597(15) Uani 1 1 d . . . . .
H15 H 0.1359 0.8873 0.8370 0.072 Uiso 1 1 calc R U . . .
C10 C -0.2028(6) 0.6222(5) 0.5441(3) 0.0537(13) Uani 1 1 d . . . . .
H10 H -0.2996 0.5757 0.5558 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4735(6) 1.1354(6) 0.8757(4) 0.0605(14) Uani 1 1 d . . . . .
H4 H 0.4322 1.2096 0.8906 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7097(6) 0.4825(6) 0.7745(4) 0.0542(14) Uani 1 1 d . . . . .
C21 C 0.6852(6) 0.7050(6) 0.8340(3) 0.0560(14) Uani 1 1 d . . . . .
H21 H 0.7375 0.7133 0.8884 0.067 Uiso 1 1 calc R U . . .
C25 C 0.8099(7) 0.2536(7) 0.7770(5) 0.0657(17) Uani 1 1 d . . . . .
H25 H 0.8458 0.1755 0.7775 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1876(5) 0.7408(5) 0.7599(3) 0.0495(13) Uani 1 1 d . . . . .
C23 C 0.6993(7) 0.3977(6) 0.7023(4) 0.0638(16) Uani 1 1 d . . . . .
H23 H 0.6585 0.4179 0.6516 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2844(7) 1.2170(6) 0.7493(4) 0.0678(17) Uani 1 1 d . . . . .
H6A H 0.2375 1.2349 0.6971 0.102 Uiso 1 1 calc R U . . .
H6B H 0.3810 1.2833 0.7714 0.102 Uiso 1 1 calc R U . . .
H6C H 0.2093 1.2183 0.7880 0.102 Uiso 1 1 calc R U . . .
C2 C 0.6295(6) 0.9852(7) 0.9106(4) 0.0622(15) Uani 1 1 d . . . . .
H2 H 0.6956 0.9554 0.9496 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5746(7) 1.0964(7) 0.9315(4) 0.0692(17) Uani 1 1 d . . . . .
H3 H 0.6072 1.1460 0.9850 0.083 Uiso 1 1 calc R U . . .
C19 C 0.2084(8) 0.6137(6) 0.7539(4) 0.0652(16) Uani 1 1 d . . . . .
H19 H 0.2364 0.5719 0.7056 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7486(7) 0.2839(6) 0.7047(4) 0.0674(16) Uani 1 1 d . . . . .
H24 H 0.7400 0.2251 0.6552 0.081 Uiso 1 1 calc R U . . .
C11 C -0.1881(7) 0.6367(8) 0.4659(3) 0.0713(19) Uani 1 1 d . . . . .
H11 H -0.2730 0.5991 0.4225 0.086 Uiso 1 1 calc R U . . .
C16 C 0.1278(9) 0.7312(7) 0.8963(4) 0.078(2) Uani 1 1 d . . . . .
H16 H 0.0995 0.7712 0.9451 0.094 Uiso 1 1 calc R U . . .
C26 C 0.8190(9) 0.3372(8) 0.8485(5) 0.084(2) Uani 1 1 d . . . . .
H26 H 0.8608 0.3160 0.8988 0.101 Uiso 1 1 calc R U . . .
C18 C 0.1876(11) 0.5499(7) 0.8193(5) 0.093(3) Uani 1 1 d . . . . .
H18 H 0.2012 0.4634 0.8156 0.112 Uiso 1 1 calc R U . . .
C27 C 0.7677(8) 0.4533(7) 0.8491(4) 0.0726(18) Uani 1 1 d . . . . .
H27 H 0.7725 0.5103 0.8989 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1475(12) 0.6093(8) 0.8900(4) 0.101(3) Uani 1 1 d . . . . .
H17 H 0.1338 0.5637 0.9343 0.122 Uiso 1 1 calc R U . . .
C13 C 0.0736(8) 0.7614(9) 0.5133(4) 0.087(2) Uani 1 1 d . U . . .
H13 H 0.1689 0.8109 0.5020 0.104 Uiso 1 1 calc R U . . .
C12 C -0.0472(9) 0.7072(10) 0.4505(5) 0.095(2) Uani 1 1 d . U . . .
H12 H -0.0346 0.7180 0.3962 0.114 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'
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 77.11(11) . . ?
N3 Mn1 P1 97.15(11) . . ?
N3 Mn1 N1 77.55(17) . . ?
C30 Mn1 P1 169.63(16) . . ?
C30 Mn1 N1 96.31(19) . . ?
C30 Mn1 N3 89.11(17) . . ?
C28 Mn1 P1 96.88(15) . . ?
C28 Mn1 N1 167.96(18) . . ?
C28 Mn1 N3 93.1(2) . . ?
C28 Mn1 C30 91.0(2) . . ?
C29 Mn1 P1 86.86(15) . . ?
C29 Mn1 N1 98.8(2) . . ?
C29 Mn1 N3 173.7(2) . . ?
C29 Mn1 C30 86.2(2) . . ?
C29 Mn1 C28 91.2(2) . . ?
C8 P1 Mn1 122.42(17) . . ?
C8 P1 C7 101.4(2) . . ?
C7 P1 Mn1 103.39(16) . . ?
C14 P1 Mn1 115.27(17) . . ?
C14 P1 C8 105.4(2) . . ?
C14 P1 C7 107.2(3) . . ?
Br1B Br1 Br1A 151.9(4) . . ?
C5 N1 Mn1 127.2(3) . . ?
C5 N1 C1 117.3(5) . . ?
C1 N1 Mn1 115.4(4) . . ?
N4 N5 C22 120.3(5) . . ?
N4 N5 C21 111.4(4) . . ?
C21 N5 C22 128.3(4) . . ?
C5 N2 C7 117.5(4) . . ?
C5 N2 C6 117.9(5) . . ?
C6 N2 C7 113.0(4) . . ?
N4 N3 Mn1 133.5(3) . . ?
N4 N3 C20 110.9(4) . . ?
C20 N3 Mn1 114.7(3) . . ?
N3 N4 N5 105.5(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
O3 C30 Mn1 175.2(4) . . ?
N1 C5 N2 115.5(5) . . ?
N1 C5 C4 121.9(5) . . ?
N2 C5 C4 122.6(5) . . ?
C9 C8 P1 121.9(4) . . ?
C9 C8 C13 118.3(5) . . ?
C13 C8 P1 119.8(4) . . ?
N1 C1 C20 111.6(5) . . ?
N1 C1 C2 122.9(5) . . ?
C2 C1 C20 125.5(5) . . ?
O1 C28 Mn1 179.1(4) . . ?
P1 C7 H7A 108.3 . . ?
P1 C7 H7B 108.3 . . ?
N2 C7 P1 116.1(3) . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N3 C20 C1 117.0(4) . . ?
N3 C20 C21 107.1(5) . . ?
C21 C20 C1 135.7(5) . . ?
O2 C29 Mn1 176.3(5) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 H4 120.8 . . ?
C23 C22 N5 119.9(5) . . ?
C23 C22 C27 120.8(6) . . ?
C27 C22 N5 119.3(6) . . ?
N5 C21 C20 105.0(5) . . ?
N5 C21 H21 127.5 . . ?
C20 C21 H21 127.5 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(6) . . ?
C26 C25 H25 120.4 . . ?
C15 C14 P1 123.1(4) . . ?
C15 C14 C19 119.4(5) . . ?
C19 C14 P1 117.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 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 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 117.9(5) . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 118.9(7) . . ?
C18 C19 H19 120.5 . . ?
C25 C24 C23 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(6) . . ?
C12 C11 H11 120.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(6) . . ?
C27 C26 H26 119.4 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.3(7) . . ?
C17 C18 H18 119.3 . . ?
C22 C27 C26 117.9(7) . . ?
C22 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 H12 119.9 . . ?
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 2.2979(14) . ?
Mn1 N1 2.082(5) . ?
Mn1 N3 2.020(4) . ?
Mn1 C30 1.834(4) . ?
Mn1 C28 1.810(7) . ?
Mn1 C29 1.803(5) . ?
Br1A Br1 1.801(2) . ?
P1 C8 1.826(5) . ?
P1 C7 1.836(6) . ?
P1 C14 1.811(5) . ?
O3 C30 1.135(6) . ?
Br1B Br1 1.366(10) . ?
O1 C28 1.147(7) . ?
O2 C29 1.152(6) . ?
N1 C5 1.352(7) . ?
N1 C1 1.368(6) . ?
N5 N4 1.354(5) . ?
N5 C22 1.428(7) . ?
N5 C21 1.355(8) . ?
N2 C5 1.398(6) . ?
N2 C7 1.462(7) . ?
N2 C6 1.456(8) . ?
N3 N4 1.316(6) . ?
N3 C20 1.364(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.355(7) . ?
C9 C10 1.401(7) . ?
C5 C4 1.407(9) . ?
C8 C13 1.375(8) . ?
C1 C20 1.448(8) . ?
C1 C2 1.384(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C20 C21 1.374(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(8) . ?
C15 C16 1.403(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.357(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.373(9) . ?
C22 C23 1.383(9) . ?
C22 C27 1.390(8) . ?
C21 H21 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.370(9) . ?
C25 C26 1.371(11) . ?
C14 C19 1.398(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.385(10) . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.381(8) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.384(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.339(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(12) . ?
C27 H27 0.9500 . ?
C17 H17 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.364(10) . ?
C12 H12 0.9500 . ?
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 153.0(4) . . . . ?
Mn1 P1 C8 C13 -28.4(7) . . . . ?
Mn1 P1 C7 N2 -27.1(4) . . . . ?
Mn1 P1 C14 C15 110.1(4) . . . . ?
Mn1 P1 C14 C19 -66.2(4) . . . . ?
Mn1 N1 C5 N2 11.3(6) . . . . ?
Mn1 N1 C5 C4 -168.4(4) . . . . ?
Mn1 N1 C1 C20 -13.9(5) . . . . ?
Mn1 N1 C1 C2 168.8(4) . . . . ?
Mn1 N3 N4 N5 168.2(3) . . . . ?
Mn1 N3 C20 C1 14.6(5) . . . . ?
Mn1 N3 C20 C21 -170.4(3) . . . . ?
P1 C8 C13 C12 -178.8(7) . . . . ?
P1 C14 C19 C18 177.3(6) . . . . ?
N1 C5 C4 C3 -4.6(8) . . . . ?
N1 C1 C20 N3 -0.2(6) . . . . ?
N1 C1 C20 C21 -173.4(5) . . . . ?
N1 C1 C2 C3 3.8(8) . . . . ?
N5 C22 C23 C24 178.8(5) . . . . ?
N5 C22 C27 C26 -177.8(6) . . . . ?
N2 C5 C4 C3 175.6(5) . . . . ?
N3 C20 C21 N5 -0.4(5) . . . . ?
N4 N5 C22 C23 10.5(7) . . . . ?
N4 N5 C22 C27 -170.0(5) . . . . ?
N4 N5 C21 C20 0.3(5) . . . . ?
N4 N3 C20 C1 -174.6(4) . . . . ?
N4 N3 C20 C21 0.4(5) . . . . ?
C9 C8 C13 C12 -0.2(12) . . . . ?
C9 C10 C11 C12 -1.4(11) . . . . ?
C5 N1 C1 C20 166.7(4) . . . . ?
C5 N1 C1 C2 -10.6(7) . . . . ?
C5 N2 C7 P1 -41.8(6) . . . . ?
C5 C4 C3 C2 -2.6(9) . . . . ?
C8 P1 C7 N2 -154.7(4) . . . . ?
C8 P1 C14 C15 -111.8(4) . . . . ?
C8 P1 C14 C19 71.9(5) . . . . ?
C8 C9 C10 C11 2.5(9) . . . . ?
C8 C13 C12 C11 1.2(15) . . . . ?
C1 N1 C5 N2 -169.3(4) . . . . ?
C1 N1 C5 C4 11.0(7) . . . . ?
C1 C20 C21 N5 173.2(5) . . . . ?
C1 C2 C3 C4 3.0(9) . . . . ?
C7 P1 C8 C9 -92.9(5) . . . . ?
C7 P1 C8 C13 85.6(6) . . . . ?
C7 P1 C14 C15 -4.3(5) . . . . ?
C7 P1 C14 C19 179.3(4) . . . . ?
C7 N2 C5 N1 57.7(6) . . . . ?
C7 N2 C5 C4 -122.5(6) . . . . ?
C20 N3 N4 N5 -0.3(5) . . . . ?
C20 C1 C2 C3 -173.1(5) . . . . ?
C15 C14 C19 C18 0.8(9) . . . . ?
C15 C16 C17 C18 -0.4(13) . . . . ?
C10 C9 C8 P1 177.0(4) . . . . ?
C10 C9 C8 C13 -1.6(9) . . . . ?
C10 C11 C12 C13 -0.4(13) . . . . ?
C22 N5 N4 N3 -179.4(4) . . . . ?
C22 N5 C21 C20 179.6(4) . . . . ?
C22 C23 C24 C25 -0.9(9) . . . . ?
C21 N5 N4 N3 0.0(5) . . . . ?
C21 N5 C22 C23 -168.8(5) . . . . ?
C21 N5 C22 C27 10.6(8) . . . . ?
C25 C26 C27 C22 -1.1(11) . . . . ?
C14 P1 C8 C9 18.7(5) . . . . ?
C14 P1 C8 C13 -162.8(6) . . . . ?
C14 P1 C7 N2 95.1(4) . . . . ?
C14 C15 C16 C17 1.0(10) . . . . ?
C14 C19 C18 C17 -0.2(12) . . . . ?
C23 C22 C27 C26 1.6(9) . . . . ?
C6 N2 C5 N1 -161.5(4) . . . . ?
C6 N2 C5 C4 18.2(7) . . . . ?
C6 N2 C7 P1 175.7(4) . . . . ?
C2 C1 C20 N3 177.0(5) . . . . ?
C2 C1 C20 C21 3.8(9) . . . . ?
C19 C18 C17 C16 0.0(14) . . . . ?
C24 C25 C26 C27 -0.4(10) . . . . ?
C16 C15 C14 P1 -177.4(4) . . . . ?
C16 C15 C14 C19 -1.1(8) . . . . ?
C26 C25 C24 C23 1.5(10) . . . . ?
C27 C22 C23 C24 -0.6(9) . . . . ?
