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#$Date: 2024-08-05 22:09:39 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716557.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_7716557
loop_
_publ_author_name
'Bisarya, Akshara'
'Dhole, Sunil'
'Kumar, Akshai'
_publ_section_title
;
 Efficient net transfer-dehydrogenation of glycerol: NNN pincer-Mn and
 manganese chloride as a catalyst unlocks the effortless production of
 lactic acid and isopropanol.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12698
_journal_page_last               12709
_journal_paper_doi               10.1039/d4dt01731e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C15 H23 Cl2 Mn N3, C H2 Cl2'
_chemical_formula_sum            'C16 H25 Cl4 Mn N3'
_chemical_formula_weight         456.13
_chemical_name_common            (tBu2NNN)MnCl2
_chemical_name_systematic        (tBu2NNN)MnCl2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-02 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.785(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8115(11)
_cell_length_b                   14.4759(15)
_cell_length_c                   16.0170(18)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.55
_cell_volume                     2218.5(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection
'Bruker APEX4 v2022.1-0'(Bruker AXS Inc., 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'Bruker PHOTON II 7'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38668
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.128
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane + DCM'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+2.4390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3665
_reflns_number_total             4520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01731e2.cif
_cod_data_source_block           tBuNNNMnCl2_1_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716555--7716558.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716557
_shelx_shelxl_version_number     2019/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mn1 Mn 0.23108(4) 0.42479(3) 0.65427(2) 0.04207(12) Uani 1 1 d . . . . .
Cl2 Cl 0.41900(9) 0.32400(5) 0.70802(5) 0.0659(2) Uani 1 1 d . . . . .
Cl1 Cl 0.00407(8) 0.40822(7) 0.67461(6) 0.0787(3) Uani 1 1 d . . . . .
Cl3 Cl 0.8247(16) 0.4404(8) 0.9132(4) 0.129(3) Uani 0.53(2) 1 d D U P A 1
Cl4 Cl 0.7296(6) 0.5721(6) 0.7764(3) 0.0801(14) Uani 0.53(2) 1 d D U P A 1
C16 C 0.749(4) 0.4514(17) 0.7995(14) 0.087(2) Uani 0.53(2) 1 d D U P A 1
H16A H 0.809913 0.423388 0.766499 0.105 Uiso 0.53(2) 1 calc R U P A 1
H16B H 0.658977 0.420846 0.785183 0.105 Uiso 0.53(2) 1 calc R U P A 1
Cl3' Cl 0.7621(15) 0.4100(9) 0.9051(6) 0.127(2) Uani 0.47(2) 1 d . U P A 2
Cl4' Cl 0.7283(10) 0.5524(9) 0.7842(6) 0.129(3) Uani 0.47(2) 1 d . U P A 2
C16' C 0.751(5) 0.441(2) 0.8055(19) 0.097(3) Uani 0.47(2) 1 d . U P A 2
H16C H 0.673517 0.407483 0.769986 0.117 Uiso 0.47(2) 1 calc R U P A 2
H16D H 0.835471 0.421130 0.788779 0.117 Uiso 0.47(2) 1 calc R U P A 2
N2 N 0.3166(2) 0.53253(13) 0.58514(13) 0.0387(4) Uani 1 1 d . . . . .
N3 N 0.1884(2) 0.38276(14) 0.50640(14) 0.0434(5) Uani 1 1 d . . . . .
N1 N 0.3096(2) 0.55046(15) 0.75026(14) 0.0467(5) Uani 1 1 d . . . . .
C6 C 0.3811(3) 0.60553(17) 0.62741(16) 0.0421(6) Uani 1 1 d . . . . .
C10 C 0.3114(3) 0.52304(17) 0.50144(16) 0.0416(6) Uani 1 1 d . . . . .
C5 C 0.3737(3) 0.61165(18) 0.71782(17) 0.0479(6) Uani 1 1 d . . . . .
H5 H 0.416242 0.660657 0.751221 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4464(3) 0.67141(19) 0.58729(19) 0.0521(7) Uani 1 1 d . . . . .
H7 H 0.491238 0.721702 0.617623 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2371(3) 0.44036(19) 0.46159(17) 0.0471(6) Uani 1 1 d . . . . .
H11 H 0.225988 0.430547 0.403091 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3745(3) 0.5866(2) 0.45740(18) 0.0516(7) Uani 1 1 d . . . . .
H9 H 0.370300 0.579199 0.399204 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4436(3) 0.6609(2) 0.50112(19) 0.0566(7) Uani 1 1 d . . . . .
H8 H 0.488059 0.703614 0.472898 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1097(3) 0.30039(19) 0.46548(19) 0.0519(7) Uani 1 1 d . . . . .
C13 C -0.0439(3) 0.3261(3) 0.4496(3) 0.0863(12) Uani 1 1 d . . . . .
H13A H -0.067775 0.340505 0.503096 0.129 Uiso 1 1 calc R U . . .
H13B H -0.099650 0.275083 0.423138 0.129 Uiso 1 1 calc R U . . .
H13C H -0.061309 0.378910 0.412540 0.129 Uiso 1 1 calc R U . . .
C15 C 0.1451(4) 0.2219(2) 0.5278(3) 0.0886(12) Uani 1 1 d . . . . .
H15A H 0.243546 0.209353 0.538171 0.133 Uiso 1 1 calc R U . . .
H15B H 0.093901 0.167821 0.504497 0.133 Uiso 1 1 calc R U . . .
H15C H 0.120645 0.238260 0.580728 0.133 Uiso 1 1 calc R U . . .
C14 C 0.1432(4) 0.2741(3) 0.3797(2) 0.0888(12) Uani 1 1 d . . . . .
H14A H 0.117830 0.324022 0.339880 0.133 Uiso 1 1 calc R U . . .
H14B H 0.091428 0.219777 0.357615 0.133 Uiso 1 1 calc R U . . .
H14C H 0.241468 0.261892 0.387807 0.133 Uiso 1 1 calc R U . . .
C1 C 0.2967(3) 0.5597(2) 0.84146(18) 0.0594(8) Uani 1 1 d D U . . .
C2 C 0.3152(15) 0.4625(7) 0.8782(11) 0.089(4) Uani 0.624(14) 1 d D U P B 1
H2A H 0.251017 0.421500 0.842162 0.134 Uiso 0.624(14) 1 calc R U P B 1
H2B H 0.297174 0.462534 0.934698 0.134 Uiso 0.624(14) 1 calc R U P B 1
H2C H 0.409227 0.442147 0.880899 0.134 Uiso 0.624(14) 1 calc R U P B 1
C3 C 0.4348(11) 0.5977(8) 0.8987(5) 0.081(2) Uani 0.624(14) 1 d D U P B 1
H3A H 0.510639 0.557160 0.894968 0.121 Uiso 0.624(14) 1 calc R U P B 1
H3B H 0.425490 0.601112 0.957008 0.121 Uiso 0.624(14) 1 calc R U P B 1
H3C H 0.453208 0.658204 0.879261 0.121 Uiso 0.624(14) 1 calc R U P B 1
C4 C 0.1732(13) 0.6239(10) 0.8395(10) 0.126(5) Uani 0.624(14) 1 d D U P B 1
H4A H 0.199133 0.685945 0.828435 0.190 Uiso 0.624(14) 1 calc R U P B 1
H4B H 0.146860 0.621705 0.893692 0.190 Uiso 0.624(14) 1 calc R U P B 1
H4C H 0.095848 0.604660 0.795051 0.190 Uiso 0.624(14) 1 calc R U P B 1
C2A C 0.256(3) 0.4686(13) 0.872(2) 0.089(4) Uani 0.376(14) 1 d D U P B 2
H2AA H 0.162437 0.453629 0.842084 0.134 Uiso 0.376(14) 1 calc R U P B 2
H2AB H 0.260066 0.471635 0.932217 0.134 Uiso 0.376(14) 1 calc R U P B 2
H2AC H 0.318984 0.421801 0.860753 0.134 Uiso 0.376(14) 1 calc R U P B 2
C3A C 0.377(2) 0.6343(11) 0.8916(10) 0.081(2) Uani 0.376(14) 1 d D U P B 2
H3AA H 0.473307 0.629153 0.889029 0.121 Uiso 0.376(14) 1 calc R U P B 2
H3AB H 0.368590 0.629719 0.950108 0.121 Uiso 0.376(14) 1 calc R U P B 2
H3AC H 0.340902 0.692880 0.868589 0.121 Uiso 0.376(14) 1 calc R U P B 2
C4A C 0.1407(17) 0.5758(18) 0.8364(19) 0.126(5) Uani 0.376(14) 1 d D U P B 2
H4AA H 0.110777 0.630269 0.803170 0.190 Uiso 0.376(14) 1 calc R U P B 2
H4AB H 0.125189 0.583723 0.893077 0.190 Uiso 0.376(14) 1 calc R U P B 2
H4AC H 0.088344 0.523524 0.809756 0.190 Uiso 0.376(14) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N2 Mn1 Cl1 129.02(6) . . ?
N2 Mn1 Cl2 105.64(6) . . ?
Cl1 Mn1 Cl2 125.33(4) . . ?
N2 Mn1 N3 71.48(8) . . ?
Cl1 Mn1 N3 98.56(6) . . ?
Cl2 Mn1 N3 98.95(5) . . ?
N2 Mn1 N1 71.23(7) . . ?
Cl1 Mn1 N1 99.77(6) . . ?
Cl2 Mn1 N1 96.95(6) . . ?
N3 Mn1 N1 142.16(8) . . ?
Cl4 C16 Cl3 107.2(16) . . ?
Cl4 C16 H16A 110.3 . . ?
Cl3 C16 H16A 110.3 . . ?
Cl4 C16 H16B 110.3 . . ?
Cl3 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
Cl3' C16' Cl4' 116(2) . . ?
Cl3' C16' H16C 108.2 . . ?
Cl4' C16' H16C 108.2 . . ?
Cl3' C16' H16D 108.2 . . ?
Cl4' C16' H16D 108.2 . . ?
H16C C16' H16D 107.3 . . ?
C6 N2 C10 119.8(2) . . ?
C6 N2 Mn1 119.98(16) . . ?
C10 N2 Mn1 120.07(17) . . ?
C11 N3 C12 120.2(2) . . ?
C11 N3 Mn1 112.96(17) . . ?
C12 N3 Mn1 126.80(17) . . ?
C5 N1 C1 119.7(2) . . ?
C5 N1 Mn1 112.78(18) . . ?
C1 N1 Mn1 127.45(17) . . ?
N2 C6 C7 121.7(2) . . ?
N2 C6 C5 115.2(2) . . ?
C7 C6 C5 123.1(2) . . ?
N2 C10 C9 121.3(2) . . ?
N2 C10 C11 115.1(2) . . ?
C9 C10 C11 123.6(2) . . ?
N1 C5 C6 120.1(2) . . ?
N1 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N3 C11 C10 120.3(2) . . ?
N3 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
N3 C12 C15 107.0(2) . . ?
N3 C12 C13 106.0(2) . . ?
C15 C12 C13 111.8(3) . . ?
N3 C12 C14 113.6(3) . . ?
C15 C12 C14 110.2(3) . . ?
C13 C12 C14 108.3(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3A C1 C2A 128.5(15) . . ?
C3A C1 N1 116.7(7) . . ?
C2A C1 N1 109.0(13) . . ?
N1 C1 C2 105.4(7) . . ?
N1 C1 C4 105.8(6) . . ?
C2 C1 C4 126.9(10) . . ?
C3A C1 C4A 109.0(11) . . ?
C2A C1 C4A 79.3(15) . . ?
N1 C1 C4A 105.1(11) . . ?
N1 C1 C3 110.7(4) . . ?
C2 C1 C3 94.9(9) . . ?
C4 C1 C3 112.4(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1 C4A H4AA 109.5 . . ?
C1 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C1 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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
Mn1 N2 2.185(2) . ?
Mn1 Cl1 2.3337(9) . ?
Mn1 Cl2 2.3595(8) . ?
Mn1 N3 2.391(2) . ?
Mn1 N1 2.396(2) . ?
Cl3 C16 1.81(2) . ?
Cl4 C16 1.79(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
Cl3' C16' 1.64(3) . ?
Cl4' C16' 1.66(3) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
N2 C6 1.337(3) . ?
N2 C10 1.337(3) . ?
N3 C11 1.261(3) . ?
N3 C12 1.491(3) . ?
N1 C5 1.263(3) . ?
N1 C1 1.500(3) . ?
C6 C7 1.384(4) . ?
C6 C5 1.469(4) . ?
C10 C9 1.386(4) . ?
C10 C11 1.472(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C9 C8 1.376(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C12 C15 1.502(4) . ?
C12 C13 1.518(4) . ?
C12 C14 1.530(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C1 C3A 1.466(11) . ?
C1 C2A 1.491(14) . ?
C1 C2 1.520(9) . ?
C1 C4 1.522(9) . ?
C1 C4A 1.533(14) . ?
C1 C3 1.558(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
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
C10 N2 C6 C7 -1.5(4) . . . . ?
Mn1 N2 C6 C7 174.73(19) . . . . ?
C10 N2 C6 C5 176.7(2) . . . . ?
Mn1 N2 C6 C5 -7.0(3) . . . . ?
C6 N2 C10 C9 1.4(4) . . . . ?
Mn1 N2 C10 C9 -174.83(19) . . . . ?
C6 N2 C10 C11 -179.7(2) . . . . ?
Mn1 N2 C10 C11 4.1(3) . . . . ?
C1 N1 C5 C6 -177.1(2) . . . . ?
Mn1 N1 C5 C6 6.0(3) . . . . ?
N2 C6 C5 N1 0.0(4) . . . . ?
C7 C6 C5 N1 178.3(3) . . . . ?
N2 C6 C7 C8 0.3(4) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C12 N3 C11 C10 178.3(2) . . . . ?
Mn1 N3 C11 C10 0.1(3) . . . . ?
N2 C10 C11 N3 -2.7(3) . . . . ?
C9 C10 C11 N3 176.2(2) . . . . ?
N2 C10 C9 C8 -0.1(4) . . . . ?
C11 C10 C9 C8 -178.9(2) . . . . ?
C10 C9 C8 C7 -1.2(4) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C11 N3 C12 C15 144.2(3) . . . . ?
Mn1 N3 C12 C15 -37.8(3) . . . . ?
C11 N3 C12 C13 -96.3(3) . . . . ?
Mn1 N3 C12 C13 81.6(3) . . . . ?
C11 N3 C12 C14 22.5(4) . . . . ?
Mn1 N3 C12 C14 -159.6(2) . . . . ?
C5 N1 C1 C3A -8.0(10) . . . . ?
Mn1 N1 C1 C3A 168.4(9) . . . . ?
C5 N1 C1 C2A -163.5(11) . . . . ?
Mn1 N1 C1 C2A 12.9(11) . . . . ?
C5 N1 C1 C2 -140.8(6) . . . . ?
Mn1 N1 C1 C2 35.7(6) . . . . ?
C5 N1 C1 C4 82.7(7) . . . . ?
Mn1 N1 C1 C4 -100.8(7) . . . . ?
C5 N1 C1 C4A 112.8(11) . . . . ?
Mn1 N1 C1 C4A -70.7(11) . . . . ?
C5 N1 C1 C3 -39.3(6) . . . . ?
Mn1 N1 C1 C3 137.1(5) . . . . ?
