#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126090.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_7126090
loop_
_publ_author_name
'Nguyen, Thao T.'
'Kim, Jun-Hyeong'
'Kim, Suyeon'
'Oh, Changjin'
'Flores, Marco'
'Groy, Thomas L.'
'Baik, Mu-Hyun'
'Trovitch, Ryan J.'
_publ_section_title
;
 Scope and mechanism of nitrile dihydroboration mediated by a
 β-diketiminate manganese hydride catalyst.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3959
_journal_page_last               3962
_journal_paper_doi               10.1039/c9cc09921b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C72 H94 Mn2 N6'
_chemical_formula_sum            'C72 H94 Mn2 N6'
_chemical_formula_weight         1153.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-12-22 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3092(5)
_cell_length_b                   12.7350(5)
_cell_length_c                   20.5570(9)
_cell_measurement_reflns_used    5473
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      24.7383
_cell_measurement_theta_min      2.3027
_cell_volume                     3218.2(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_data_collection       'Bruker Instrument Service v2015.5.1.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2014.11-0 (Bruker-AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX Diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26289
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light orange-brown'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0486
_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)+(0.0734P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                4675
_reflns_number_total             5849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09921b2.cif
_cod_data_source_block           2iPrArBDIMnNCHPh
_cod_depositor_comments          'Adding full bibliography for 7126090.cif.'
_cod_database_code               7126090
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.52877(3) 0.41453(2) 0.55108(2) 0.01901(13) Uani d . . . 1 . .
N N1 0.50054(14) 0.36561(14) 0.64739(8) 0.0197(4) Uani d . . . 1 . .
N N2 0.62408(15) 0.27922(14) 0.53794(9) 0.0207(4) Uani d . . . 1 . .
N N3 0.59100(15) 0.56237(14) 0.52564(9) 0.0221(4) Uani d . . . 1 . .
C C1 0.4638(2) 0.22936(19) 0.72927(11) 0.0296(6) Uani d . . . 1 . .
H H1A 0.4982 0.271 0.7647 0.044 Uiso calc U . R 1 . .
H H1B 0.4808 0.1549 0.7363 0.044 Uiso calc U . R 1 . .
H H1C 0.3848 0.2394 0.7284 0.044 Uiso calc U . R 1 . .
C C2 0.50641(17) 0.26458(17) 0.66476(11) 0.0211(5) Uani d . . . 1 . .
C C3 0.55096(18) 0.18506(17) 0.62796(11) 0.0238(5) Uani d . . . 1 . .
H H3 0.5372 0.1157 0.6424 0.029 Uiso calc U . R 1 . .
C C4 0.61324(19) 0.19208(17) 0.57267(11) 0.0233(5) Uani d . . . 1 . .
C C5 0.6713(2) 0.09199(18) 0.55443(13) 0.0342(6) Uani d . . . 1 . .
H H5A 0.6295 0.0567 0.5189 0.051 Uiso calc U . R 1 . .
H H5B 0.6779 0.0454 0.5923 0.051 Uiso calc U . R 1 . .
H H5C 0.7439 0.1093 0.5403 0.051 Uiso calc U . R 1 . .
C C6 0.46864(19) 0.43690(17) 0.69718(10) 0.0215(5) Uani d . . . 1 . .
C C7 0.35801(19) 0.45512(18) 0.70703(11) 0.0258(5) Uani d . . . 1 . .
C C8 0.3310(2) 0.5204(2) 0.75795(12) 0.0336(6) Uani d . . . 1 . .
H H8 0.2565 0.5338 0.7648 0.04 Uiso calc U . R 1 . .
C C9 0.4101(2) 0.5662(2) 0.79881(13) 0.0363(6) Uani d . . . 1 . .
H H9 0.3901 0.609 0.8341 0.044 Uiso calc U . R 1 . .
C C10 0.5183(2) 0.5493(2) 0.78774(12) 0.0328(6) Uani d . . . 1 . .
H H10 0.5725 0.5818 0.8155 0.039 Uiso calc U . R 1 . .
C C11 0.55022(19) 0.48594(18) 0.73709(11) 0.0249(5) Uani d . . . 1 . .
C C12 0.27058(19) 0.40601(19) 0.66174(12) 0.0284(6) Uani d . . . 1 . .
H H12 0.3028 0.342 0.6421 0.034 Uiso calc U . R 1 . .
C C13 0.1690(2) 0.3715(3) 0.69541(13) 0.0483(8) Uani d . . . 1 . .
H H13A 0.1897 0.3237 0.7313 0.072 Uiso calc U . R 1 . .
H H13B 0.1194 0.3354 0.664 0.072 Uiso calc U . R 1 . .
H H13C 0.1326 0.4333 0.7126 0.072 Uiso calc U . R 1 . .
C C14 0.2400(2) 0.4812(2) 0.60638(13) 0.0402(7) Uani d . . . 1 . .
H H14A 0.2041 0.5431 0.6237 0.06 Uiso calc U . R 1 . .
H H14B 0.1904 0.446 0.5746 0.06 Uiso calc U . R 1 . .
H H14C 0.3059 0.503 0.5851 0.06 Uiso calc U . R 1 . .
C C15 0.67037(19) 0.46919(19) 0.72592(12) 0.0278(5) Uani d . . . 1 . .
H H15 0.6762 0.4485 0.6793 0.033 Uiso calc U . R 1 . .
C C16 0.7174(2) 0.3796(2) 0.76774(15) 0.0478(7) Uani d . . . 1 . .
H H16A 0.7951 0.3721 0.7606 0.072 Uiso calc U . R 1 . .
H H16B 0.6796 0.3141 0.7557 0.072 Uiso calc U . R 1 . .
H H16C 0.7077 0.395 0.8138 0.072 Uiso calc U . R 1 . .
C C17 0.7395(2) 0.5680(2) 0.73748(14) 0.0386(6) Uani d . . . 1 . .
H H17A 0.7076 0.6261 0.7117 0.058 Uiso calc U . R 1 . .
H H17B 0.8136 0.5548 0.7243 0.058 Uiso calc U . R 1 . .
H H17C 0.7414 0.5864 0.7838 0.058 Uiso calc U . R 1 . .
C C18 0.70497(18) 0.27597(17) 0.48919(11) 0.0236(5) Uani d . . . 1 . .
C C19 0.6782(2) 0.23555(18) 0.42682(11) 0.0278(5) Uani d . . . 1 . .
C C20 0.7623(2) 0.2237(2) 0.38461(12) 0.0376(6) Uani d . . . 1 . .
H H20 0.747 0.1945 0.3426 0.045 Uiso calc U . R 1 . .
C C21 0.8674(2) 0.2533(2) 0.40269(13) 0.0423(7) Uani d . . . 1 . .
H H21 0.924 0.2421 0.3738 0.051 Uiso calc U . R 1 . .
C C22 0.8904(2) 0.2991(2) 0.46240(13) 0.0358(6) Uani d . . . 1 . .
H H22 0.9624 0.3221 0.4736 0.043 Uiso calc U . R 1 . .
C C23 0.80968(19) 0.31211(19) 0.50666(11) 0.0278(5) Uani d . . . 1 . .
C C24 0.5622(2) 0.20608(18) 0.40454(12) 0.0297(6) Uani d . . . 1 . .
H H24 0.5152 0.215 0.4424 0.036 Uiso calc U . R 1 . .
C C25 0.5509(3) 0.0921(2) 0.38071(14) 0.0459(7) Uani d . . . 1 . .
H H25A 0.4749 0.0781 0.3669 0.069 Uiso calc U . R 1 . .
H H25B 0.5737 0.0442 0.4162 0.069 Uiso calc U . R 1 . .
H H25C 0.5971 0.0813 0.3438 0.069 Uiso calc U . R 1 . .
C C26 0.5206(2) 0.2802(2) 0.35071(13) 0.0345(6) Uani d . . . 1 . .
H H26A 0.5298 0.353 0.3654 0.052 Uiso calc U . R 1 . .
H H26B 0.4434 0.2663 0.3403 0.052 Uiso calc U . R 1 . .
H H26C 0.5619 0.2689 0.3118 0.052 Uiso calc U . R 1 . .
C C27 0.83649(19) 0.3604(2) 0.57297(11) 0.0294(6) Uani d . . . 1 . .
H H27 0.7671 0.3882 0.5895 0.035 Uiso calc U . R 1 . .
C C28 0.8797(2) 0.2771(2) 0.62148(13) 0.0422(7) Uani d . . . 1 . .
H H28A 0.8226 0.2252 0.6283 0.063 Uiso calc U . R 1 . .
H H28B 0.9012 0.3108 0.663 0.063 Uiso calc U . R 1 . .
H H28C 0.9429 0.2421 0.6041 0.063 Uiso calc U . R 1 . .
C C29 0.9162(2) 0.4520(2) 0.57115(13) 0.0380(6) Uani d . . . 1 . .
H H29A 0.9875 0.426 0.5594 0.057 Uiso calc U . R 1 . .
H H29B 0.9229 0.4853 0.6141 0.057 Uiso calc U . R 1 . .
H H29C 0.8893 0.5034 0.5387 0.057 Uiso calc U . R 1 . .
C C30 0.67125(19) 0.61151(18) 0.55197(11) 0.0262(5) Uani d . . . 1 . .
H H30 0.7041 0.5806 0.5902 0.031 Uiso calc U . R 1 . .
C C31 0.72057(18) 0.71192(18) 0.53044(11) 0.0251(5) Uani d . . . 1 . .
C C32 0.6824(2) 0.76682(19) 0.47542(12) 0.0300(6) Uani d . . . 1 . .
H H32 0.6194 0.7422 0.4515 0.036 Uiso calc U . R 1 . .
C C33 0.7336(2) 0.8561(2) 0.45482(13) 0.0350(6) Uani d . . . 1 . .
H H33 0.7071 0.8911 0.4164 0.042 Uiso calc U . R 1 . .
C C34 0.8241(2) 0.89487(19) 0.49020(14) 0.0362(6) Uani d . . . 1 . .
H H34 0.8599 0.9563 0.4761 0.043 Uiso calc U . R 1 . .
C C35 0.8613(2) 0.8434(2) 0.54591(15) 0.0402(7) Uani d . . . 1 . .
H H35 0.9221 0.8703 0.571 0.048 Uiso calc U . R 1 . .
C C36 0.8104(2) 0.7526(2) 0.56558(13) 0.0336(6) Uani d . . . 1 . .
H H36 0.8375 0.7174 0.6038 0.04 Uiso calc U . R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Mn1 N2 . . 119.08(7) ?
N3 Mn1 N1 . . 124.95(7) ?
N2 Mn1 N1 . . 89.91(7) ?
N3 Mn1 N3 . 3_666 86.52(8) ?
N2 Mn1 N3 . 3_666 112.79(7) ?
N1 Mn1 N3 . 3_666 126.38(7) ?
N3 Mn1 Mn1 . 3_666 43.44(5) ?
N2 Mn1 Mn1 . 3_666 126.83(5) ?
N1 Mn1 Mn1 . 3_666 143.19(5) ?
N3 Mn1 Mn1 3_666 3_666 43.07(5) ?
C2 N1 C6 . . 115.51(18) ?
C2 N1 Mn1 . . 121.54(14) ?
C6 N1 Mn1 . . 122.87(14) ?
C4 N2 C18 . . 116.03(18) ?
C4 N2 Mn1 . . 122.75(15) ?
C18 N2 Mn1 . . 121.21(13) ?
C30 N3 Mn1 . . 128.33(16) ?
C30 N3 Mn1 . 3_666 138.18(16) ?
Mn1 N3 Mn1 . 3_666 93.48(8) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 124.9(2) ?
N1 C2 C1 . . 120.1(2) ?
C3 C2 C1 . . 115.0(2) ?
C2 C3 C4 . . 129.7(2) ?
C2 C3 H3 . . 115.1 ?
C4 C3 H3 . . 115.1 ?
N2 C4 C3 . . 124.1(2) ?
N2 C4 C5 . . 120.4(2) ?
C3 C4 C5 . . 115.4(2) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C11 . . 120.6(2) ?
C7 C6 N1 . . 120.6(2) ?
C11 C6 N1 . . 118.8(2) ?
C8 C7 C6 . . 118.5(2) ?
C8 C7 C12 . . 121.2(2) ?
C6 C7 C12 . . 120.3(2) ?
C9 C8 C7 . . 121.5(2) ?
C9 C8 H8 . . 119.3 ?
C7 C8 H8 . . 119.3 ?
C10 C9 C8 . . 119.3(2) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
C9 C10 C11 . . 121.8(2) ?
C9 C10 H10 . . 119.1 ?
C11 C10 H10 . . 119.1 ?
C10 C11 C6 . . 118.2(2) ?
C10 C11 C15 . . 120.5(2) ?
C6 C11 C15 . . 121.2(2) ?
C14 C12 C7 . . 109.8(2) ?
C14 C12 C13 . . 110.1(2) ?
C7 C12 C13 . . 114.3(2) ?
C14 C12 H12 . . 107.4 ?
C7 C12 H12 . . 107.4 ?
C13 C12 H12 . . 107.4 ?
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 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 ?
C11 C15 C16 . . 111.3(2) ?
C11 C15 C17 . . 113.4(2) ?
C16 C15 C17 . . 109.6(2) ?
C11 C15 H15 . . 107.4 ?
C16 C15 H15 . . 107.4 ?
C17 C15 H15 . . 107.4 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 121.7(2) ?
C23 C18 N2 . . 118.1(2) ?
C19 C18 N2 . . 120.3(2) ?
C20 C19 C18 . . 117.5(2) ?
C20 C19 C24 . . 120.1(2) ?
C18 C19 C24 . . 122.5(2) ?
C21 C20 C19 . . 121.3(2) ?
C21 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
C22 C21 C20 . . 120.3(2) ?
C22 C21 H21 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
C21 C22 C23 . . 120.8(3) ?
C21 C22 H22 . . 119.6 ?
C23 C22 H22 . . 119.6 ?
C22 C23 C18 . . 118.2(2) ?
C22 C23 C27 . . 120.4(2) ?
C18 C23 C27 . . 121.3(2) ?
C26 C24 C19 . . 109.9(2) ?
C26 C24 C25 . . 109.4(2) ?
C19 C24 C25 . . 113.4(2) ?
C26 C24 H24 . . 108.0 ?
C19 C24 H24 . . 108.0 ?
C25 C24 H24 . . 108.0 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C23 C27 C29 . . 113.5(2) ?
C23 C27 C28 . . 110.9(2) ?
C29 C27 C28 . . 110.1(2) ?
C23 C27 H27 . . 107.4 ?
C29 C27 H27 . . 107.4 ?
C28 C27 H27 . . 107.4 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
N3 C30 C31 . . 128.1(2) ?
N3 C30 H30 . . 116.0 ?
C31 C30 H30 . . 116.0 ?
C36 C31 C32 . . 117.5(2) ?
C36 C31 C30 . . 119.3(2) ?
C32 C31 C30 . . 123.1(2) ?
C33 C32 C31 . . 121.6(2) ?
C33 C32 H32 . . 119.2 ?
C31 C32 H32 . . 119.2 ?
C32 C33 C34 . . 120.0(3) ?
C32 C33 H33 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C35 C34 C33 . . 119.3(2) ?
C35 C34 H34 . . 120.4 ?
C33 C34 H34 . . 120.4 ?
C34 C35 C36 . . 120.3(2) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C36 C31 . . 121.3(2) ?
C35 C36 H36 . . 119.4 ?
C31 C36 H36 . . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N3 . 2.1086(18) ?
Mn1 N2 . 2.1099(18) ?
Mn1 N1 . 2.1211(18) ?
Mn1 N3 3_666 2.1230(19) ?
Mn1 Mn1 3_666 3.0819(6) ?
N1 C2 . 1.336(3) ?
N1 C6 . 1.438(3) ?
N2 C4 . 1.330(3) ?
N2 C18 . 1.449(3) ?
N3 C30 . 1.267(3) ?
N3 Mn1 3_666 2.1231(19) ?
C1 C2 . 1.519(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.393(3) ?
C3 C4 . 1.406(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.518(3) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.406(3) ?
C6 C11 . 1.409(3) ?
C7 C8 . 1.391(3) ?
C7 C12 . 1.521(3) ?
C8 C9 . 1.381(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.381(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.390(3) ?
C10 H10 . 0.95 ?
C11 C15 . 1.523(3) ?
C12 C14 . 1.520(3) ?
C12 C13 . 1.525(3) ?
C12 H12 . 1.0 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.525(4) ?
C15 C17 . 1.531(3) ?
C15 H15 . 1.0 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C23 . 1.398(3) ?
C18 C19 . 1.405(3) ?
C19 C20 . 1.393(3) ?
C19 C24 . 1.523(4) ?
C20 C21 . 1.380(4) ?
C20 H20 . 0.95 ?
C21 C22 . 1.375(4) ?
C21 H21 . 0.95 ?
C22 C23 . 1.391(3) ?
C22 H22 . 0.95 ?
C23 C27 . 1.516(3) ?
C24 C26 . 1.523(3) ?
C24 C25 . 1.536(3) ?
C24 H24 . 1.0 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C29 . 1.526(4) ?
C27 C28 . 1.532(3) ?
C27 H27 . 1.0 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 C31 . 1.493(3) ?
C30 H30 . 0.95 ?
C31 C36 . 1.389(3) ?
C31 C32 . 1.391(3) ?
C32 C33 . 1.377(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.388(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.377(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.385(4) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 C3 . . . . -169.8(2) ?
Mn1 N1 C2 C3 . . . . 13.2(3) ?
C6 N1 C2 C1 . . . . 9.5(3) ?
Mn1 N1 C2 C1 . . . . -167.51(16) ?
N1 C2 C3 C4 . . . . 11.4(4) ?
C1 C2 C3 C4 . . . . -167.9(2) ?
C18 N2 C4 C3 . . . . 170.4(2) ?
Mn1 N2 C4 C3 . . . . -10.4(3) ?
C18 N2 C4 C5 . . . . -8.5(3) ?
Mn1 N2 C4 C5 . . . . 170.65(17) ?
C2 C3 C4 N2 . . . . -13.2(4) ?
C2 C3 C4 C5 . . . . 165.8(2) ?
C2 N1 C6 C7 . . . . -85.6(3) ?
Mn1 N1 C6 C7 . . . . 91.3(2) ?
C2 N1 C6 C11 . . . . 92.6(2) ?
Mn1 N1 C6 C11 . . . . -90.4(2) ?
C11 C6 C7 C8 . . . . -1.6(3) ?
N1 C6 C7 C8 . . . . 176.7(2) ?
C11 C6 C7 C12 . . . . 177.1(2) ?
N1 C6 C7 C12 . . . . -4.7(3) ?
C6 C7 C8 C9 . . . . -0.6(4) ?
C12 C7 C8 C9 . . . . -179.2(2) ?
C7 C8 C9 C10 . . . . 1.9(4) ?
C8 C9 C10 C11 . . . . -1.0(4) ?
C9 C10 C11 C6 . . . . -1.1(4) ?
C9 C10 C11 C15 . . . . 179.7(2) ?
C7 C6 C11 C10 . . . . 2.4(3) ?
N1 C6 C11 C10 . . . . -175.9(2) ?
C7 C6 C11 C15 . . . . -178.4(2) ?
N1 C6 C11 C15 . . . . 3.3(3) ?
C8 C7 C12 C14 . . . . 86.6(3) ?
C6 C7 C12 C14 . . . . -92.1(3) ?
C8 C7 C12 C13 . . . . -37.8(3) ?
C6 C7 C12 C13 . . . . 143.6(2) ?
C10 C11 C15 C16 . . . . 85.8(3) ?
C6 C11 C15 C16 . . . . -93.4(3) ?
C10 C11 C15 C17 . . . . -38.4(3) ?
C6 C11 C15 C17 . . . . 142.4(2) ?
C4 N2 C18 C23 . . . . -93.4(3) ?
Mn1 N2 C18 C23 . . . . 87.4(2) ?
C4 N2 C18 C19 . . . . 85.4(3) ?
Mn1 N2 C18 C19 . . . . -93.8(2) ?
C23 C18 C19 C20 . . . . 5.8(3) ?
N2 C18 C19 C20 . . . . -173.0(2) ?
C23 C18 C19 C24 . . . . -173.7(2) ?
N2 C18 C19 C24 . . . . 7.6(3) ?
C18 C19 C20 C21 . . . . -1.9(4) ?
C24 C19 C20 C21 . . . . 177.6(2) ?
C19 C20 C21 C22 . . . . -2.3(4) ?
C20 C21 C22 C23 . . . . 2.8(4) ?
C21 C22 C23 C18 . . . . 1.0(4) ?
C21 C22 C23 C27 . . . . 178.6(2) ?
C19 C18 C23 C22 . . . . -5.4(3) ?
N2 C18 C23 C22 . . . . 173.4(2) ?
C19 C18 C23 C27 . . . . 177.0(2) ?
N2 C18 C23 C27 . . . . -4.2(3) ?
C20 C19 C24 C26 . . . . -66.6(3) ?
C18 C19 C24 C26 . . . . 112.8(2) ?
C20 C19 C24 C25 . . . . 56.2(3) ?
C18 C19 C24 C25 . . . . -124.4(3) ?
C22 C23 C27 C29 . . . . 39.7(3) ?
C18 C23 C27 C29 . . . . -142.8(2) ?
C22 C23 C27 C28 . . . . -84.8(3) ?
C18 C23 C27 C28 . . . . 92.8(3) ?
Mn1 N3 C30 C31 . . . . 174.47(17) ?
Mn1 N3 C30 C31 3_666 . . . -7.1(4) ?
N3 C30 C31 C36 . . . . -178.8(2) ?
N3 C30 C31 C32 . . . . -0.3(4) ?
C36 C31 C32 C33 . . . . 2.4(4) ?
C30 C31 C32 C33 . . . . -176.2(2) ?
C31 C32 C33 C34 . . . . -1.7(4) ?
C32 C33 C34 C35 . . . . -0.2(4) ?
C33 C34 C35 C36 . . . . 1.4(4) ?
C34 C35 C36 C31 . . . . -0.7(4) ?
C32 C31 C36 C35 . . . . -1.1(4) ?
C30 C31 C36 C35 . . . . 177.5(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351769
