#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/31/4123116.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_4123116
loop_
_publ_author_name
'Hamilton, Clifton R.'
'Gau, Michael R.'
'Baglia, Regina A.'
'McWilliams, Sean F.'
'Zdilla, Michael J.'
_publ_section_title
;
 Mechanistic Elucidation of the Stepwise Formation of a Tetranuclear
 Manganese Pinned Butterfly Cluster via N-N Bond Cleavage, Hydrogen Atom
 Transfer, and Cluster Rearrangement.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141218154447008
_journal_paper_doi               10.1021/ja508244x
_journal_year                    2014
_chemical_formula_moiety         'C34 H58 Mn2 N6 Si4'
_chemical_formula_sum            'C34 H58 Mn2 N6 Si4'
_chemical_formula_weight         773.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                100.650(7)
_cell_angle_beta                 94.510(7)
_cell_angle_gamma                96.956(7)
_cell_formula_units_Z            1
_cell_length_a                   8.746(3)
_cell_length_b                   10.811(4)
_cell_length_c                   11.224(4)
_cell_measurement_reflns_used    6379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.004
_cell_measurement_theta_min      2.3635
_cell_volume                     1029.7(6)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'COSMO (Bruker AXS)'
_computing_data_reduction        'SADABS (Bruker AXS)'
_computing_molecular_graphics    'XP (Sheldrick, 2013)'
_computing_publication_material  'APEX2 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker Kappa APEX II DUO'
_diffrn_measurement_method       'Phi/omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11325
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.567
_diffrn_reflns_theta_min         1.856
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 11312 Corrected reflections written to file
 Estimated minimum and maximum transmission:  0.6971  0.7456
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.2000
 Lambda/2 correction factor = 0.0015
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0436P)²+2.4264P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4212
_reflns_number_total             4924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja508244x_si_002.cif
_cod_data_source_block           1bpy
_cod_original_cell_volume        1029.7(7)
_cod_database_code               4123116
#BEGIN Tags that were not found in dictionaries:
_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_min   0.777
_shelx_estimated_absorpt_t_max   0.878
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
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
Si1 Si 0.86885(11) 0.70307(9) 0.78892(9) 0.0323(2) Uani 1 1 d . . . . .
Si2 Si 0.54916(11) 0.75861(9) 0.83077(8) 0.0297(2) Uani 1 1 d . . . . .
N2 N 0.6802(3) 0.6953(2) 0.7447(2) 0.0263(5) Uani 1 1 d D . . . .
C12 C 0.9732(6) 0.8652(5) 0.8154(7) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.9269 0.9201 0.8781 0.131 Uiso 1 1 calc R U . . .
H12B H 0.9661 0.8977 0.7395 0.131 Uiso 1 1 calc R U . . .
H12C H 1.0822 0.8643 0.8426 0.131 Uiso 1 1 calc R U . . .
C13 C 0.9675(4) 0.6103(4) 0.6705(4) 0.0458(9) Uani 1 1 d . . . . .
H13A H 0.9508 0.6404 0.5939 0.069 Uiso 1 1 calc R U . . .
H13B H 0.9252 0.5202 0.6582 0.069 Uiso 1 1 calc R U . . .
H13C H 1.0787 0.6212 0.6965 0.069 Uiso 1 1 calc R U . . .
C14 C 0.9071(7) 0.6380(7) 0.9269(5) 0.085(2) Uani 1 1 d . . . . .
H14A H 0.8577 0.6838 0.9937 0.128 Uiso 1 1 calc R U . . .
H14B H 1.0191 0.6479 0.9495 0.128 Uiso 1 1 calc R U . . .
H14C H 0.8649 0.5476 0.9109 0.128 Uiso 1 1 calc R U . . .
C15 C 0.6281(5) 0.8545(4) 0.9815(4) 0.0522(11) Uani 1 1 d . . . . .
H15A H 0.6845 0.8026 1.0277 0.078 Uiso 1 1 calc R U . . .
H15B H 0.5430 0.8836 1.0261 0.078 Uiso 1 1 calc R U . . .
H15C H 0.6989 0.9282 0.9707 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4467(5) 0.8655(4) 0.7535(4) 0.0452(9) Uani 1 1 d . . . . .
H16A H 0.4017 0.8200 0.6722 0.068 Uiso 1 1 calc R U . . .
H16B H 0.5199 0.9392 0.7459 0.068 Uiso 1 1 calc R U . . .
H16C H 0.3641 0.8944 0.8013 0.068 Uiso 1 1 calc R U . . .
C17 C 0.4011(5) 0.6340(4) 0.8596(4) 0.0476(10) Uani 1 1 d . . . . .
H17A H 0.4513 0.5749 0.9009 0.071 Uiso 1 1 calc R U . . .
H17B H 0.3454 0.5876 0.7820 0.071 Uiso 1 1 calc R U . . .
H17C H 0.3278 0.6732 0.9113 0.071 Uiso 1 1 calc R U . . .
Mn1 Mn 0.61028(6) 0.60683(4) 0.57270(4) 0.02315(16) Uani 0.960(2) 1 d . . P A 1
N1 N 0.3739(3) 0.5862(2) 0.4946(3) 0.0250(6) Uani 0.960(2) 1 d . . P A 1
H1 H 0.329(5) 0.602(4) 0.546(4) 0.024(10) Uiso 0.960(2) 1 d . . P A 1
N3 N 0.7230(3) 0.7151(2) 0.4541(3) 0.0285(6) Uani 0.960(2) 1 d . . P A 1
C1 C 0.3367(4) 0.6621(3) 0.4121(3) 0.0277(7) Uani 0.960(2) 1 d . . P A 1
C2 C 0.3932(5) 0.6432(4) 0.3002(3) 0.0381(8) Uani 0.960(2) 1 d . . P A 1
H2A H 0.4539 0.5767 0.2795 0.046 Uiso 0.960(2) 1 calc R U P A 1
C3 C 0.3636(6) 0.7186(5) 0.2183(4) 0.0554(12) Uani 0.960(2) 1 d . . P A 1
H3A H 0.4046 0.7048 0.1418 0.067 Uiso 0.960(2) 1 calc R U P A 1
C4 C 0.2759(7) 0.8132(4) 0.2458(5) 0.0642(16) Uani 0.960(2) 1 d . . P A 1
H4A H 0.2556 0.8655 0.1887 0.077 Uiso 0.960(2) 1 calc R U P A 1
C5 C 0.2174(6) 0.8329(4) 0.3546(5) 0.0562(13) Uani 0.960(2) 1 d . . P A 1
H5A H 0.1559 0.8991 0.3738 0.067 Uiso 0.960(2) 1 calc R U P A 1
C6 C 0.2464(4) 0.7576(3) 0.4377(4) 0.0391(9) Uani 0.960(2) 1 d . . P A 1
H6A H 0.2037 0.7717 0.5135 0.047 Uiso 0.960(2) 1 calc R U P A 1
C7 C 0.7989(5) 0.6649(4) 0.3648(3) 0.0366(8) Uani 0.960(2) 1 d . . P A 1
H7A H 0.8212 0.5806 0.3615 0.044 Uiso 0.960(2) 1 calc R U P A 1
C8 C 0.8469(6) 0.7271(5) 0.2775(4) 0.0545(12) Uani 0.960(2) 1 d . . P A 1
H8A H 0.9009 0.6876 0.2140 0.065 Uiso 0.960(2) 1 calc R U P A 1
C9 C 0.8152(7) 0.8478(5) 0.2835(4) 0.0652(16) Uani 0.960(2) 1 d . . P A 1
H9A H 0.8456 0.8942 0.2232 0.078 Uiso 0.960(2) 1 calc R U P A 1
C10 C 0.7401(6) 0.9015(4) 0.3763(5) 0.0580(14) Uani 0.960(2) 1 d . . P A 1
H10A H 0.7195 0.9866 0.3828 0.070 Uiso 0.960(2) 1 calc R U P A 1
C11 C 0.6946(5) 0.8332(3) 0.4595(4) 0.0448(10) Uani 0.960(2) 1 d . . P A 1
H11A H 0.6407 0.8710 0.5239 0.054 Uiso 0.960(2) 1 calc R U P A 1
Mn1' Mn 0.5992(5) 0.5410(3) 0.6172(2) 0.053(6) Uani 0.040(2) 1 d D . P A 2
N1' N 0.3605(5) 0.4597(10) 0.5694(5) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H1'A H 0.2905 0.5232 0.5977 0.039 Uiso 0.040(2) 1 calc R U P A 2
N3' N 0.6680(3) 0.3682(4) 0.6565(5) 0.033(7) Uani 0.040(2) 1 d D . P A 2
C1' C 0.3125(4) 0.3438(9) 0.6017(4) 0.033(7) Uani 0.040(2) 1 d D . P A 2
C2' C 0.3660(11) 0.2346(11) 0.5444(9) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H2'A H 0.4349 0.2389 0.4835 0.039 Uiso 0.040(2) 1 calc R U P A 2
C3' C 0.3180(15) 0.1189(10) 0.5768(12) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H3'A H 0.3541 0.0438 0.5379 0.039 Uiso 0.040(2) 1 calc R U P A 2
C4' C 0.2171(14) 0.1134(9) 0.6660(11) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H4'A H 0.1843 0.0344 0.6880 0.039 Uiso 0.040(2) 1 calc R U P A 2
C5' C 0.1639(15) 0.2232(9) 0.7231(11) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H5'A H 0.0949 0.2191 0.7840 0.039 Uiso 0.040(2) 1 calc R U P A 2
C6' C 0.2118(12) 0.3389(9) 0.6908(8) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H6'A H 0.1758 0.4142 0.7296 0.039 Uiso 0.040(2) 1 calc R U P A 2
C7' C 0.6399(8) 0.3370(7) 0.7633(7) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H7'A H 0.5903 0.3910 0.8201 0.039 Uiso 0.040(2) 1 calc R U P A 2
C8' C 0.6836(10) 0.2249(8) 0.7914(10) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H8'A H 0.6641 0.2020 0.8671 0.039 Uiso 0.040(2) 1 calc R U P A 2
C9' C 0.7561(8) 0.1471(6) 0.7068(12) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H9'A H 0.7867 0.0705 0.7242 0.039 Uiso 0.040(2) 1 calc R U P A 2
C10' C 0.7835(11) 0.1827(6) 0.5964(11) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H10B H 0.8329 0.1307 0.5377 0.039 Uiso 0.040(2) 1 calc R U P A 2
C11' C 0.7374(9) 0.2958(6) 0.5732(8) 0.033(7) Uani 0.040(2) 1 d D . P A 2
H11B H 0.7553 0.3214 0.4984 0.039 Uiso 0.040(2) 1 calc R U P A 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
N2 Si1 C12 113.0(2) . .
N2 Si1 C14 113.5(2) . .
C12 Si1 C14 108.0(4) . .
N2 Si1 C13 111.28(15) . .
C12 Si1 C13 105.0(2) . .
C14 Si1 C13 105.5(2) . .
N2 Si2 C16 110.93(16) . .
N2 Si2 C17 111.19(16) . .
C16 Si2 C17 107.0(2) . .
N2 Si2 C15 115.54(17) . .
C16 Si2 C15 105.4(2) . .
C17 Si2 C15 106.3(2) . .
Si1 N2 Si2 125.53(14) . .
Si1 N2 Mn1' 112.69(16) . .
Si2 N2 Mn1' 116.1(2) . .
Si1 N2 Mn1 115.83(14) . .
Si2 N2 Mn1 118.61(14) . .
N2 Mn1 N1 123.64(11) . 2_666
N2 Mn1 N3 107.82(11) . .
N1 Mn1 N3 107.30(11) 2_666 .
N2 Mn1 N1 122.67(11) . .
N1 Mn1 N1 92.02(11) 2_666 .
N3 Mn1 N1 100.31(11) . .
N2 Mn1 Mn1 141.93(8) . 2_666
N1 Mn1 Mn1 46.57(8) 2_666 2_666
N3 Mn1 Mn1 110.01(8) . 2_666
N1 Mn1 Mn1 45.44(7) . 2_666
C1 N1 Mn1 118.6(2) . 2_666
C1 N1 Mn1 118.4(2) . .
Mn1 N1 Mn1 87.98(11) 2_666 .
C7 N3 C11 118.1(3) . .
C7 N3 Mn1 123.4(2) . .
C11 N3 Mn1 117.7(3) . .
C2 C1 C6 117.8(4) . .
C2 C1 N1 119.3(3) . .
C6 C1 N1 122.9(4) . .
C3 C2 C1 121.0(4) . .
C4 C3 C2 120.3(5) . .
C5 C4 C3 119.8(4) . .
C4 C5 C6 120.4(4) . .
C5 C6 C1 120.6(5) . .
N3 C7 C8 123.4(4) . .
C7 C8 C9 117.8(5) . .
C10 C9 C8 119.4(4) . .
C11 C10 C9 119.5(4) . .
N3 C11 C10 121.8(4) . .
N2 Mn1' N3' 114.17(17) . .
N2 Mn1' N1' 119.3(4) . 2_666
N3' Mn1' N1' 105.8(4) . 2_666
N2 Mn1' N1' 126.4(4) . .
N3' Mn1' N1' 93.4(3) . .
N1' Mn1' N1' 92.99(5) 2_666 .
N2 Mn1' Mn1' 141.9(2) . 2_666
N3' Mn1' Mn1' 103.9(2) . 2_666
N1' Mn1' Mn1' 46.49(4) 2_666 2_666
N1' Mn1' Mn1' 46.49(3) . 2_666
C1' N1' Mn1' 118.1(5) . 2_666
C1' N1' Mn1' 117.8(4) . .
Mn1' N1' Mn1' 87.01(5) 2_666 .
C11' N3' C7' 122.63(12) . .
C11' N3' Mn1' 118.68(12) . .
C7' N3' Mn1' 118.68(12) . .
C6' C1' C2' 120.82(11) . .
C6' C1' N1' 119.59(9) . .
C2' C1' N1' 119.59(10) . .
C1' C2' C3' 119.57(12) . .
C4' C3' C2' 119.89(13) . .
C3' C4' C5' 120.27(13) . .
C4' C5' C6' 119.89(13) . .
C1' C6' C5' 119.57(12) . .
N3' C7' C8' 119.92(13) . .
C9' C8' C7' 119.04(13) . .
C8' C9' C10' 119.44(13) . .
C9' C10' C11' 119.04(13) . .
N3' C11' C10' 119.92(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 N2 1.673(3) .
Si1 C12 1.836(5) .
Si1 C14 1.839(5) .
Si1 C13 1.847(4) .
Si2 N2 1.684(3) .
Si2 C16 1.841(4) .
Si2 C17 1.844(4) .
Si2 C15 1.846(4) .
N2 Mn1' 2.0007(11) .
N2 Mn1 2.001(2) .
Mn1 N1 2.109(3) 2_666
Mn1 N3 2.148(3) .
Mn1 N1 2.150(3) .
Mn1 Mn1 2.9584(12) 2_666
N1 C1 1.391(4) .
N1 Mn1 2.109(3) 2_666
N3 C7 1.315(5) .
N3 C11 1.321(5) .
C1 C2 1.376(5) .
C1 C6 1.377(5) .
C2 C3 1.367(5) .
C3 C4 1.356(8) .
C4 C5 1.352(8) .
C5 C6 1.374(6) .
C7 C8 1.352(6) .
C8 C9 1.358(8) .
C9 C10 1.353(8) .
C10 C11 1.348(6) .
Mn1' N3' 2.1409(12) .
Mn1' N1' 2.1500(13) 2_666
Mn1' N1' 2.1500(12) .
Mn1' Mn1' 2.9603(13) 2_666
N1' C1' 1.3938(10) .
N1' Mn1' 2.1500(13) 2_666
N3' C11' 1.3372(10) .
N3' C7' 1.3372(10) .
C1' C6' 1.3873(10) .
C1' C2' 1.3873(10) .
C2' C3' 1.3921(11) .
C3' C4' 1.3906(10) .
C4' C5' 1.3906(10) .
C5' C6' 1.3921(10) .
C7' C8' 1.3948(11) .
C8' C9' 1.3931(10) .
C9' C10' 1.3931(11) .
C10' C11' 1.3948(11) .
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
C12 Si1 N2 Si2 -66.6(3) .
C14 Si1 N2 Si2 56.8(3) .
C13 Si1 N2 Si2 175.5(2) .
C12 Si1 N2 Mn1' 141.2(3) .
C14 Si1 N2 Mn1' -95.4(3) .
C13 Si1 N2 Mn1' 23.4(3) .
C12 Si1 N2 Mn1 111.5(3) .
C14 Si1 N2 Mn1 -125.1(3) .
C13 Si1 N2 Mn1 -6.3(2) .
C16 Si2 N2 Si1 124.9(2) .
C17 Si2 N2 Si1 -116.2(2) .
C15 Si2 N2 Si1 5.1(3) .
C16 Si2 N2 Mn1' -83.8(2) .
C17 Si2 N2 Mn1' 35.1(3) .
C15 Si2 N2 Mn1' 156.4(2) .
C16 Si2 N2 Mn1 -53.2(2) .
C17 Si2 N2 Mn1 65.8(2) .
C15 Si2 N2 Mn1 -173.0(2) .
Mn1 N1 C1 C2 -36.6(4) 2_666
Mn1 N1 C1 C2 67.8(4) .
Mn1 N1 C1 C6 144.2(3) 2_666
Mn1 N1 C1 C6 -111.3(3) .
C6 C1 C2 C3 1.5(5) .
N1 C1 C2 C3 -177.8(4) .
C1 C2 C3 C4 -0.7(6) .
C2 C3 C4 C5 -0.1(7) .
C3 C4 C5 C6 0.1(7) .
C4 C5 C6 C1 0.7(6) .
C2 C1 C6 C5 -1.5(5) .
N1 C1 C6 C5 177.7(3) .
C11 N3 C7 C8 -1.1(6) .
Mn1 N3 C7 C8 168.2(3) .
N3 C7 C8 C9 0.4(7) .
C7 C8 C9 C10 1.0(7) .
C8 C9 C10 C11 -1.6(7) .
C7 N3 C11 C10 0.5(6) .
Mn1 N3 C11 C10 -169.4(4) .
C9 C10 C11 N3 0.8(7) .
Mn1' N1' C1' C6' -146.2(6) 2_666
Mn1' N1' C1' C6' 111.4(6) .
Mn1' N1' C1' C2' 33.8(6) 2_666
Mn1' N1' C1' C2' -68.6(6) .
C6' C1' C2' C3' 0.00(4) .
N1' C1' C2' C3' 180.00(3) .
C1' C2' C3' C4' 0.00(6) .
C2' C3' C4' C5' 0.00(9) .
C3' C4' C5' C6' 0.00(9) .
C2' C1' C6' C5' 0.00(7) .
N1' C1' C6' C5' 180.00(4) .
C4' C5' C6' C1' 0.00(9) .
C11' N3' C7' C8' 0.00(3) .
Mn1' N3' C7' C8' 180.00(2) .
N3' C7' C8' C9' 0.00(4) .
C7' C8' C9' C10' 0.00(6) .
C8' C9' C10' C11' 0.00(6) .
C7' N3' C11' C10' 0.00(5) .
Mn1' N3' C11' C10' 180.00(3) .
C9' C10' C11' N3' 0.00(6) .
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1 PubChem 139123837
