#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:29:48 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570528.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_1570528
loop_
_publ_author_name
'Gulyaeva, Ekaterina S.'
'Osipova, Elena S.'
'Kovalenko, Sergey A.'
'Filippov, Oleg A.'
'Belkova, Natalia V.'
'Vendier, Laure'
'Canac, Yves'
'Shubina, Elena S.'
'Valyaev, Dmitry A.'
_publ_section_title
;
 Two active species from a single metal halide precursor: a case study of
 highly productive Mn-catalyzed dehydrogenation of amine-boranes
 via intermolecular bimetallic cooperation.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1409
_journal_page_last               1417
_journal_paper_doi               10.1039/d3sc05356c
_journal_volume                  15
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H40 B Mn N5 O3, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C56 H62 B2 Cl2 Mn N5 O3'
_chemical_formula_weight         1000.56
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-03-13T14:55:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-05-11 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.937(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.766(8)
_cell_length_b                   15.670(6)
_cell_length_c                   17.052(7)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.94
_cell_measurement_theta_min      1.78
_cell_measurement_wavelength     0.71073
_cell_volume                     5253(4)
_computing_data_collection       'Apex3 v.1 (Bruker, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec I\mS Microsource '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            145905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.072
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS, Sheldrick, Bruker, 2000
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.0015
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/pentane'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0442P)²+8.1404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0
_reflns_number_gt                9076
_reflns_number_total             10739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05356c3.cif
_cod_data_source_block           complex_[3BH3NMe3](BPh4)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 1570527--1570528.cif.
;
_cod_original_cell_volume        5253(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570528
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_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
C1 C 0.65417(11) 0.73039(13) 0.34093(12) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.72866(10) 0.66849(13) 0.45240(12) 0.0157(4) Uani 1 1 d . . . . .
C3 C 0.61937(11) 0.59590(14) 0.40029(13) 0.0191(4) Uani 1 1 d . . . . .
C4 C 0.73911(10) 0.50789(13) 0.37348(12) 0.0128(4) Uani 1 1 d . . . . .
C5 C 0.66608(10) 0.58399(12) 0.24365(12) 0.0136(4) Uani 1 1 d . . . . .
C6 C 0.76731(10) 0.49124(13) 0.23609(12) 0.0148(4) Uani 1 1 d . . . . .
H6A H 0.803107 0.535449 0.236253 0.018 Uiso 1 1 calc R U . . .
H6B H 0.779634 0.44357 0.202205 0.018 Uiso 1 1 calc R U . . .
C7 C 0.77939(11) 0.37866(13) 0.41987(13) 0.0197(4) Uani 1 1 d . . . . .
H7 H 0.791472 0.333022 0.455241 0.024 Uiso 1 1 calc R U . . .
C8 C 0.78822(11) 0.38159(13) 0.34283(13) 0.0175(4) Uani 1 1 d . . . . .
H8 H 0.807404 0.338431 0.312854 0.021 Uiso 1 1 calc R U . . .
C9 C 0.67410(11) 0.51332(14) 0.12753(12) 0.0184(4) Uani 1 1 d . . . . .
H9 H 0.691115 0.477038 0.089476 0.022 Uiso 1 1 calc R U . . .
C10 C 0.61772(11) 0.56179(14) 0.11776(13) 0.0200(5) Uani 1 1 d . . . . .
H10 H 0.586812 0.566077 0.071415 0.024 Uiso 1 1 calc R U . . .
C11 C 0.87630(11) 0.76464(15) 0.38673(13) 0.0203(5) Uani 1 1 d . . . . .
H11A H 0.857741 0.726 0.424304 0.03 Uiso 1 1 calc R U . . .
H11B H 0.851324 0.818754 0.384957 0.03 Uiso 1 1 calc R U . . .
H11C H 0.924498 0.775272 0.403426 0.03 Uiso 1 1 calc R U . . .
C12 C 0.89875(11) 0.78357(15) 0.25014(14) 0.0219(5) Uani 1 1 d . . . . .
H12A H 0.947154 0.792431 0.267026 0.033 Uiso 1 1 calc R U . . .
H12B H 0.87494 0.838477 0.249106 0.033 Uiso 1 1 calc R U . . .
H12C H 0.893579 0.758347 0.197265 0.033 Uiso 1 1 calc R U . . .
C13 C 0.90873(11) 0.64391(14) 0.30978(15) 0.0236(5) Uani 1 1 d . . . . .
H13A H 0.907093 0.619361 0.25676 0.035 Uiso 1 1 calc R U . . .
H13B H 0.88907 0.603466 0.344947 0.035 Uiso 1 1 calc R U . . .
H13C H 0.956106 0.655601 0.329761 0.035 Uiso 1 1 calc R U . . .
C21 C 0.73243(11) 0.47556(13) 0.51615(12) 0.0146(4) Uani 1 1 d . . . . .
C22 C 0.66970(11) 0.44972(13) 0.53847(12) 0.0172(4) Uani 1 1 d . . . . .
C23 C 0.65476(11) 0.47125(14) 0.61378(13) 0.0192(4) Uani 1 1 d . . . . .
H23 H 0.611801 0.455726 0.629778 0.023 Uiso 1 1 calc R U . . .
C24 C 0.70101(12) 0.51503(13) 0.66666(13) 0.0194(4) Uani 1 1 d . . . . .
C25 C 0.76392(12) 0.53612(14) 0.64300(13) 0.0198(5) Uani 1 1 d . . . . .
H25 H 0.796154 0.564614 0.679068 0.024 Uiso 1 1 calc R U . . .
C26 C 0.78124(11) 0.51677(13) 0.56790(13) 0.0171(4) Uani 1 1 d . . . . .
C27 C 0.62078(13) 0.39676(16) 0.48497(14) 0.0283(5) Uani 1 1 d . . . . .
H27A H 0.639019 0.338944 0.480973 0.043 Uiso 1 1 calc R U . . .
H27B H 0.614699 0.422847 0.432482 0.043 Uiso 1 1 calc R U . . .
H27C H 0.576818 0.394058 0.506684 0.043 Uiso 1 1 calc R U . . .
C28 C 0.68283(14) 0.53811(16) 0.74783(13) 0.0282(5) Uani 1 1 d . . . . .
H28A H 0.723087 0.560782 0.779383 0.042 Uiso 1 1 calc R U . . .
H28B H 0.666718 0.487107 0.773498 0.042 Uiso 1 1 calc R U . . .
H28C H 0.646863 0.581418 0.743313 0.042 Uiso 1 1 calc R U . . .
C29 C 0.85055(11) 0.53851(16) 0.54399(15) 0.0258(5) Uani 1 1 d . . . . .
H29A H 0.874006 0.576941 0.583198 0.039 Uiso 1 1 calc R U . . .
H29B H 0.845499 0.566632 0.492385 0.039 Uiso 1 1 calc R U . . .
H29C H 0.877175 0.486089 0.540862 0.039 Uiso 1 1 calc R U . . .
C31 C 0.55818(10) 0.66199(13) 0.19989(12) 0.0155(4) Uani 1 1 d . . . . .
C32 C 0.56035(11) 0.74484(14) 0.17029(12) 0.0169(4) Uani 1 1 d . . . . .
C33 C 0.50639(11) 0.79907(14) 0.18208(13) 0.0190(4) Uani 1 1 d . . . . .
H33 H 0.50697 0.855973 0.162923 0.023 Uiso 1 1 calc R U . . .
C34 C 0.45164(11) 0.77217(14) 0.22117(13) 0.0202(5) Uani 1 1 d . . . . .
C35 C 0.45043(11) 0.68759(14) 0.24708(14) 0.0209(5) Uani 1 1 d . . . . .
H35 H 0.412829 0.668269 0.27273 0.025 Uiso 1 1 calc R U . . .
C36 C 0.50302(11) 0.63087(14) 0.23621(13) 0.0190(4) Uani 1 1 d . . . . .
C37 C 0.61903(12) 0.77481(15) 0.12704(14) 0.0229(5) Uani 1 1 d . . . . .
H37A H 0.611981 0.834647 0.111586 0.034 Uiso 1 1 calc R U . . .
H37B H 0.62156 0.739754 0.079837 0.034 Uiso 1 1 calc R U . . .
H37C H 0.661586 0.76945 0.161666 0.034 Uiso 1 1 calc R U . . .
C38 C 0.39438(12) 0.83253(16) 0.23550(15) 0.0281(5) Uani 1 1 d . . . . .
H38A H 0.397925 0.848122 0.291427 0.042 Uiso 1 1 calc R U . . .
H38B H 0.350595 0.804455 0.220791 0.042 Uiso 1 1 calc R U . . .
H38C H 0.397548 0.884083 0.203543 0.042 Uiso 1 1 calc R U . . .
C39 C 0.49891(12) 0.53807(15) 0.25865(15) 0.0258(5) Uani 1 1 d . . . . .
H39A H 0.47631 0.505798 0.214175 0.039 Uiso 1 1 calc R U . . .
H39B H 0.472845 0.532526 0.304251 0.039 Uiso 1 1 calc R U . . .
H39C H 0.544909 0.515566 0.272121 0.039 Uiso 1 1 calc R U . . .
C41 C 0.85097(10) 0.43373(14) 0.05150(12) 0.0159(4) Uani 1 1 d . . . . .
C42 C 0.85154(11) 0.52067(14) 0.07154(13) 0.0185(4) Uani 1 1 d . . . . .
H42 H 0.88126 0.539336 0.115543 0.022 Uiso 1 1 calc R U . . .
C43 C 0.81012(12) 0.58088(15) 0.02936(14) 0.0233(5) Uani 1 1 d . . . . .
H43 H 0.812004 0.639072 0.045077 0.028 Uiso 1 1 calc R U . . .
C44 C 0.76638(12) 0.55592(16) -0.03524(14) 0.0271(5) Uani 1 1 d . . . . .
H44 H 0.737907 0.596539 -0.06381 0.033 Uiso 1 1 calc R U . . .
C45 C 0.76471(12) 0.47070(16) -0.05771(14) 0.0262(5) Uani 1 1 d . . . . .
H45 H 0.73509 0.452774 -0.102079 0.031 Uiso 1 1 calc R U . . .
C46 C 0.80639(11) 0.41147(15) -0.01528(13) 0.0214(5) Uani 1 1 d . . . . .
H46 H 0.804708 0.353632 -0.032064 0.026 Uiso 1 1 calc R U . . .
C51 C 0.85140(10) 0.29893(13) 0.15198(12) 0.0144(4) Uani 1 1 d . . . . .
C52 C 0.78141(11) 0.28460(14) 0.13090(13) 0.0185(4) Uani 1 1 d . . . . .
H52 H 0.759124 0.316096 0.088153 0.022 Uiso 1 1 calc R U . . .
C53 C 0.74342(12) 0.22625(15) 0.17002(14) 0.0248(5) Uani 1 1 d . . . . .
H53 H 0.696643 0.217758 0.152835 0.03 Uiso 1 1 calc R U . . .
C54 C 0.77393(12) 0.18046(14) 0.23417(14) 0.0243(5) Uani 1 1 d . . . . .
H54 H 0.748125 0.141506 0.2617 0.029 Uiso 1 1 calc R U . . .
C55 C 0.84260(12) 0.19266(13) 0.25720(13) 0.0204(5) Uani 1 1 d . . . . .
H55 H 0.864124 0.162062 0.300986 0.025 Uiso 1 1 calc R U . . .
C56 C 0.88011(11) 0.24965(13) 0.21633(12) 0.0167(4) Uani 1 1 d . . . . .
H56 H 0.927316 0.255652 0.232535 0.02 Uiso 1 1 calc R U . . .
C61 C 0.95756(10) 0.41111(12) 0.15974(12) 0.0143(4) Uani 1 1 d . . . . .
C62 C 1.01630(11) 0.44482(13) 0.13095(12) 0.0167(4) Uani 1 1 d . . . . .
H62 H 1.023184 0.434858 0.077396 0.02 Uiso 1 1 calc R U . . .
C63 C 1.06483(11) 0.49225(13) 0.17774(13) 0.0188(4) Uani 1 1 d . . . . .
H63 H 1.10357 0.513818 0.155615 0.023 Uiso 1 1 calc R U . . .
C64 C 1.05682(11) 0.50813(13) 0.25659(13) 0.0184(4) Uani 1 1 d . . . . .
H64 H 1.089678 0.540435 0.288594 0.022 Uiso 1 1 calc R U . . .
C65 C 0.99988(11) 0.47579(13) 0.28738(12) 0.0166(4) Uani 1 1 d . . . . .
H65 H 0.993774 0.48531 0.341215 0.02 Uiso 1 1 calc R U . . .
C66 C 0.95133(10) 0.42914(13) 0.23948(12) 0.0147(4) Uani 1 1 d . . . . .
H66 H 0.912361 0.408718 0.261877 0.018 Uiso 1 1 calc R U . . .
C71 C 0.93372(10) 0.30096(13) 0.03724(12) 0.0143(4) Uani 1 1 d . . . . .
C72 C 0.94060(10) 0.21210(13) 0.04288(12) 0.0163(4) Uani 1 1 d . . . . .
H72 H 0.922765 0.183414 0.08531 0.02 Uiso 1 1 calc R U . . .
C73 C 0.97276(11) 0.16403(14) -0.01166(13) 0.0204(5) Uani 1 1 d . . . . .
H73 H 0.976522 0.103909 -0.005511 0.025 Uiso 1 1 calc R U . . .
C74 C 0.99911(11) 0.20339(15) -0.07446(13) 0.0217(5) Uani 1 1 d . . . . .
H74 H 1.021265 0.170864 -0.111284 0.026 Uiso 1 1 calc R U . . .
C75 C 0.99260(11) 0.29157(15) -0.08277(13) 0.0213(5) Uani 1 1 d . . . . .
H75 H 1.010272 0.319711 -0.125599 0.026 Uiso 1 1 calc R U . . .
C76 C 0.96024(11) 0.33821(14) -0.02833(12) 0.0186(4) Uani 1 1 d . . . . .
H76 H 0.955757 0.398128 -0.035626 0.022 Uiso 1 1 calc R U . . .
C80 C 0.5847(2) 0.3461(2) -0.0261(2) 0.0644(11) Uani 1 1 d . . . . .
H80A H 0.631454 0.336795 -0.000593 0.077 Uiso 1 1 calc R U . . .
H80B H 0.577374 0.307217 -0.071929 0.077 Uiso 1 1 calc R U . . .
N1 N 0.74910(9) 0.45551(11) 0.43779(10) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.76367(8) 0.46039(11) 0.31593(10) 0.0141(3) Uani 1 1 d . . . . .
N3 N 0.70240(9) 0.52698(11) 0.20436(10) 0.0139(3) Uani 1 1 d . . . . .
N4 N 0.61338(9) 0.60443(11) 0.18858(10) 0.0155(4) Uani 1 1 d . . . . .
N5 N 0.86916(9) 0.72480(11) 0.30656(10) 0.0153(4) Uani 1 1 d . . . . .
O1 O 0.62794(8) 0.79563(10) 0.34121(9) 0.0237(3) Uani 1 1 d . . . . .
O2 O 0.74638(8) 0.70191(10) 0.51084(9) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.57136(8) 0.58394(12) 0.43159(11) 0.0324(4) Uani 1 1 d . . . . .
B1 B 0.79086(12) 0.70969(15) 0.27430(15) 0.0163(5) Uani 1 1 d . . . . .
B2 B 0.89831(12) 0.36110(14) 0.10151(13) 0.0134(4) Uani 1 1 d . . . . .
Cl1 Cl 0.52457(7) 0.32191(7) 0.04270(6) 0.0848(4) Uani 1 1 d . . . . .
Cl2 Cl 0.57594(4) 0.45273(6) -0.05846(5) 0.0514(2) Uani 1 1 d . . . . .
Mn1 Mn 0.69459(2) 0.62588(2) 0.35655(2) 0.01180(8) Uani 1 1 d . . . . .
H3 H 0.7652(12) 0.7719(15) 0.2757(14) 0.016(6) Uiso 1 1 d . . . . .
H2 H 0.7894(12) 0.6850(16) 0.2164(15) 0.021(6) Uiso 1 1 d . . . . .
H1 H 0.7747(12) 0.6567(15) 0.3201(14) 0.017(6) Uiso 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 0 '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 0.006 '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'
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'
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
O1 C1 Mn1 171.27(19) . . ?
O2 C2 Mn1 173.56(18) . . ?
O3 C3 Mn1 173.7(2) . . ?
N2 C4 N1 102.55(17) . . ?
N2 C4 Mn1 124.78(15) . . ?
N1 C4 Mn1 132.59(15) . . ?
N3 C5 N4 102.61(17) . . ?
N3 C5 Mn1 124.16(14) . . ?
N4 C5 Mn1 133.16(15) . . ?
N3 C6 N2 110.47(16) . . ?
N3 C6 H6A 109.6 . . ?
N2 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
N2 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 N1 106.69(19) . . ?
C8 C7 H7 126.7 . . ?
N1 C7 H7 126.7 . . ?
C7 C8 N2 106.10(18) . . ?
C7 C8 H8 126.9 . . ?
N2 C8 H8 126.9 . . ?
C10 C9 N3 106.13(18) . . ?
C10 C9 H9 126.9 . . ?
N3 C9 H9 126.9 . . ?
C9 C10 N4 106.78(19) . . ?
C9 C10 H10 126.6 . . ?
N4 C10 H10 126.6 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C21 C26 122.51(19) . . ?
C22 C21 N1 118.95(18) . . ?
C26 C21 N1 118.47(19) . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 C27 120.6(2) . . ?
C21 C22 C27 121.8(2) . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H23 119 . . ?
C24 C23 H23 119 . . ?
C25 C24 C23 118.4(2) . . ?
C25 C24 C28 121.0(2) . . ?
C23 C24 C28 120.5(2) . . ?
C24 C25 C26 121.9(2) . . ?
C24 C25 H25 119 . . ?
C26 C25 H25 119 . . ?
C25 C26 C21 117.5(2) . . ?
C25 C26 C29 121.1(2) . . ?
C21 C26 C29 121.4(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 122.7(2) . . ?
C32 C31 N4 118.74(19) . . ?
C36 C31 N4 118.47(19) . . ?
C33 C32 C31 117.53(19) . . ?
C33 C32 C37 121.2(2) . . ?
C31 C32 C37 121.3(2) . . ?
C34 C33 C32 121.9(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.5(2) . . ?
C33 C34 C38 121.2(2) . . ?
C35 C34 C38 120.2(2) . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 117.6(2) . . ?
C35 C36 C39 121.4(2) . . ?
C31 C36 C39 121.0(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 115.16(19) . . ?
C42 C41 B2 123.54(19) . . ?
C46 C41 B2 121.30(19) . . ?
C43 C42 C41 122.7(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.1(2) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C41 122.8(2) . . ?
C45 C46 H46 118.6 . . ?
C41 C46 H46 118.6 . . ?
C52 C51 C56 114.56(19) . . ?
C52 C51 B2 123.44(18) . . ?
C56 C51 B2 121.78(18) . . ?
C53 C52 C51 123.0(2) . . ?
C53 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 118.9(2) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 123.2(2) . . ?
C55 C56 H56 118.4 . . ?
C51 C56 H56 118.4 . . ?
C66 C61 C62 114.77(19) . . ?
C66 C61 B2 123.28(18) . . ?
C62 C61 B2 121.78(18) . . ?
C63 C62 C61 122.8(2) . . ?
C63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 118.6(2) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C66 120.3(2) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 123.1(2) . . ?
C65 C66 H66 118.5 . . ?
C61 C66 H66 118.5 . . ?
C72 C71 C76 115.12(19) . . ?
C72 C71 B2 124.41(18) . . ?
C76 C71 B2 120.47(18) . . ?
C73 C72 C71 122.5(2) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C74 C73 C72 120.5(2) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 118.8(2) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 119.9(2) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C71 123.2(2) . . ?
C75 C76 H76 118.4 . . ?
C71 C76 H76 118.4 . . ?
Cl2 C80 Cl1 110.8(2) . . ?
Cl2 C80 H80A 109.5 . . ?
Cl1 C80 H80A 109.5 . . ?
Cl2 C80 H80B 109.5 . . ?
Cl1 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
C4 N1 C7 111.87(17) . . ?
C4 N1 C21 125.72(17) . . ?
C7 N1 C21 122.40(17) . . ?
C4 N2 C8 112.77(17) . . ?
C4 N2 C6 123.34(17) . . ?
C8 N2 C6 123.79(17) . . ?
C5 N3 C9 112.56(17) . . ?
C5 N3 C6 123.99(17) . . ?
C9 N3 C6 123.15(17) . . ?
C5 N4 C10 111.91(17) . . ?
C5 N4 C31 125.98(17) . . ?
C10 N4 C31 122.11(17) . . ?
C13 N5 C12 108.04(17) . . ?
C13 N5 C11 108.81(17) . . ?
C12 N5 C11 108.97(17) . . ?
C13 N5 B1 111.81(16) . . ?
C12 N5 B1 107.33(16) . . ?
C11 N5 B1 111.78(16) . . ?
N5 B1 H3 107.0(12) . . ?
N5 B1 H2 107.8(13) . . ?
H3 B1 H2 112.1(18) . . ?
N5 B1 H1 100.9(11) . . ?
H3 B1 H1 116.3(17) . . ?
H2 B1 H1 111.7(18) . . ?
C51 B2 C61 111.63(17) . . ?
C51 B2 C41 110.94(17) . . ?
C61 B2 C41 108.15(16) . . ?
C51 B2 C71 107.98(16) . . ?
C61 B2 C71 110.25(16) . . ?
C41 B2 C71 107.82(16) . . ?
C3 Mn1 C2 88.19(10) . . ?
C3 Mn1 C1 85.80(10) . . ?
C2 Mn1 C1 85.31(9) . . ?
C3 Mn1 C4 93.86(9) . . ?
C2 Mn1 C4 95.17(9) . . ?
C1 Mn1 C4 179.40(9) . . ?
C3 Mn1 C5 98.45(9) . . ?
C2 Mn1 C5 173.31(9) . . ?
C1 Mn1 C5 94.37(9) . . ?
C4 Mn1 C5 85.20(8) . . ?
C3 Mn1 H1 175.3(7) . . ?
C2 Mn1 H1 87.4(7) . . ?
C1 Mn1 H1 95.4(8) . . ?
C4 Mn1 H1 84.9(8) . . ?
C5 Mn1 H1 85.9(7) . . ?
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
C1 O1 1.146(3) . ?
C1 Mn1 1.829(2) . ?
C2 O2 1.148(3) . ?
C2 Mn1 1.828(2) . ?
C3 O3 1.151(3) . ?
C3 Mn1 1.793(2) . ?
C4 N2 1.361(3) . ?
C4 N1 1.368(3) . ?
C4 Mn1 2.055(2) . ?
C5 N3 1.364(3) . ?
C5 N4 1.366(3) . ?
C5 Mn1 2.057(2) . ?
C6 N3 1.452(3) . ?
C6 N2 1.453(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.344(3) . ?
C7 N1 1.393(3) . ?
C7 H7 0.95 . ?
C8 N2 1.387(3) . ?
C8 H8 0.95 . ?
C9 C10 1.345(3) . ?
C9 N3 1.387(3) . ?
C9 H9 0.95 . ?
C10 N4 1.390(3) . ?
C10 H10 0.95 . ?
C11 N5 1.496(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 N5 1.494(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N5 1.487(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C21 C22 1.394(3) . ?
C21 C26 1.396(3) . ?
C21 N1 1.443(3) . ?
C22 C23 1.389(3) . ?
C22 C27 1.508(3) . ?
C23 C24 1.396(3) . ?
C23 H23 0.95 . ?
C24 C25 1.386(3) . ?
C24 C28 1.509(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.95 . ?
C26 C29 1.508(3) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C31 C32 1.395(3) . ?
C31 C36 1.396(3) . ?
C31 N4 1.444(3) . ?
C32 C33 1.394(3) . ?
C32 C37 1.512(3) . ?
C33 C34 1.394(3) . ?
C33 H33 0.95 . ?
C34 C35 1.398(3) . ?
C34 C38 1.514(3) . ?
C35 C36 1.395(3) . ?
C35 H35 0.95 . ?
C36 C39 1.508(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C41 C42 1.404(3) . ?
C41 C46 1.410(3) . ?
C41 B2 1.653(3) . ?
C42 C43 1.399(3) . ?
C42 H42 0.95 . ?
C43 C44 1.384(4) . ?
C43 H43 0.95 . ?
C44 C45 1.389(4) . ?
C44 H44 0.95 . ?
C45 C46 1.393(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C52 1.411(3) . ?
C51 C56 1.412(3) . ?
C51 B2 1.648(3) . ?
C52 C53 1.396(3) . ?
C52 H52 0.95 . ?
C53 C54 1.392(4) . ?
C53 H53 0.95 . ?
C54 C55 1.387(3) . ?
C54 H54 0.95 . ?
C55 C56 1.393(3) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C66 1.407(3) . ?
C61 C62 1.409(3) . ?
C61 B2 1.653(3) . ?
C62 C63 1.397(3) . ?
C62 H62 0.95 . ?
C63 C64 1.392(3) . ?
C63 H63 0.95 . ?
C64 C65 1.386(3) . ?
C64 H64 0.95 . ?
C65 C66 1.400(3) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C71 C72 1.401(3) . ?
C71 C76 1.410(3) . ?
C71 B2 1.655(3) . ?
C72 C73 1.400(3) . ?
C72 H72 0.95 . ?
C73 C74 1.383(3) . ?
C73 H73 0.95 . ?
C74 C75 1.394(3) . ?
C74 H74 0.95 . ?
C75 C76 1.389(3) . ?
C75 H75 0.95 . ?
C76 H76 0.95 . ?
C80 Cl2 1.763(4) . ?
C80 Cl1 1.794(5) . ?
C80 H80A 0.99 . ?
C80 H80B 0.99 . ?
N5 B1 1.606(3) . ?
B1 H3 1.10(2) . ?
B1 H2 1.06(3) . ?
B1 H1 1.20(2) . ?
Mn1 H1 1.83(2) . ?
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
N1 C7 C8 N2 0.5(2) . . . . ?
N3 C9 C10 N4 0.6(2) . . . . ?
C26 C21 C22 C23 4.1(3) . . . . ?
N1 C21 C22 C23 -178.94(18) . . . . ?
C26 C21 C22 C27 -173.1(2) . . . . ?
N1 C21 C22 C27 3.9(3) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C27 C22 C23 C24 175.4(2) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C22 C23 C24 C28 179.4(2) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C28 C24 C25 C26 -178.8(2) . . . . ?
C24 C25 C26 C21 0.6(3) . . . . ?
C24 C25 C26 C29 -178.6(2) . . . . ?
C22 C21 C26 C25 -3.5(3) . . . . ?
N1 C21 C26 C25 179.50(18) . . . . ?
C22 C21 C26 C29 175.7(2) . . . . ?
N1 C21 C26 C29 -1.3(3) . . . . ?
C36 C31 C32 C33 3.7(3) . . . . ?
N4 C31 C32 C33 -179.98(18) . . . . ?
C36 C31 C32 C37 -176.4(2) . . . . ?
N4 C31 C32 C37 0.0(3) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C37 C32 C33 C34 179.4(2) . . . . ?
C32 C33 C34 C35 -1.8(3) . . . . ?
C32 C33 C34 C38 178.3(2) . . . . ?
C33 C34 C35 C36 1.4(3) . . . . ?
C38 C34 C35 C36 -178.7(2) . . . . ?
C34 C35 C36 C31 1.4(3) . . . . ?
C34 C35 C36 C39 -175.3(2) . . . . ?
C32 C31 C36 C35 -4.0(3) . . . . ?
N4 C31 C36 C35 179.58(19) . . . . ?
C32 C31 C36 C39 172.6(2) . . . . ?
N4 C31 C36 C39 -3.7(3) . . . . ?
C46 C41 C42 C43 1.1(3) . . . . ?
B2 C41 C42 C43 -178.74(19) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C41 0.6(4) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
B2 C41 C46 C45 178.5(2) . . . . ?
C56 C51 C52 C53 -0.3(3) . . . . ?
B2 C51 C52 C53 174.3(2) . . . . ?
C51 C52 C53 C54 1.6(3) . . . . ?
C52 C53 C54 C55 -1.3(3) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C54 C55 C56 C51 1.6(3) . . . . ?
C52 C51 C56 C55 -1.3(3) . . . . ?
B2 C51 C56 C55 -176.03(19) . . . . ?
C66 C61 C62 C63 0.2(3) . . . . ?
B2 C61 C62 C63 175.59(19) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C62 C63 C64 C65 0.1(3) . . . . ?
C63 C64 C65 C66 -0.8(3) . . . . ?
C64 C65 C66 C61 1.2(3) . . . . ?
C62 C61 C66 C65 -0.9(3) . . . . ?
B2 C61 C66 C65 -176.23(18) . . . . ?
C76 C71 C72 C73 1.3(3) . . . . ?
B2 C71 C72 C73 -178.04(19) . . . . ?
C71 C72 C73 C74 -0.3(3) . . . . ?
C72 C73 C74 C75 -0.5(3) . . . . ?
C73 C74 C75 C76 0.2(3) . . . . ?
C74 C75 C76 C71 1.0(3) . . . . ?
C72 C71 C76 C75 -1.7(3) . . . . ?
B2 C71 C76 C75 177.72(19) . . . . ?
N2 C4 N1 C7 0.5(2) . . . . ?
Mn1 C4 N1 C7 177.22(16) . . . . ?
N2 C4 N1 C21 179.21(18) . . . . ?
Mn1 C4 N1 C21 -4.1(3) . . . . ?
C8 C7 N1 C4 -0.7(2) . . . . ?
C8 C7 N1 C21 -179.42(19) . . . . ?
C22 C21 N1 C4 94.2(2) . . . . ?
C26 C21 N1 C4 -88.7(3) . . . . ?
C22 C21 N1 C7 -87.2(3) . . . . ?
C26 C21 N1 C7 89.9(2) . . . . ?
N1 C4 N2 C8 -0.2(2) . . . . ?
Mn1 C4 N2 C8 -177.22(14) . . . . ?
N1 C4 N2 C6 -176.75(17) . . . . ?
Mn1 C4 N2 C6 6.2(3) . . . . ?
C7 C8 N2 C4 -0.2(2) . . . . ?
C7 C8 N2 C6 176.35(18) . . . . ?
N3 C6 N2 C4 -50.1(2) . . . . ?
N3 C6 N2 C8 133.65(19) . . . . ?
N4 C5 N3 C9 0.9(2) . . . . ?
Mn1 C5 N3 C9 -176.47(14) . . . . ?
N4 C5 N3 C6 174.68(17) . . . . ?
Mn1 C5 N3 C6 -2.6(3) . . . . ?
C10 C9 N3 C5 -0.9(2) . . . . ?
C10 C9 N3 C6 -174.81(19) . . . . ?
N2 C6 N3 C5 48.3(3) . . . . ?
N2 C6 N3 C9 -138.56(19) . . . . ?
N3 C5 N4 C10 -0.5(2) . . . . ?
Mn1 C5 N4 C10 176.49(16) . . . . ?
N3 C5 N4 C31 178.73(18) . . . . ?
Mn1 C5 N4 C31 -4.3(3) . . . . ?
C9 C10 N4 C5 -0.1(2) . . . . ?
C9 C10 N4 C31 -179.30(19) . . . . ?
C32 C31 N4 C5 100.9(2) . . . . ?
C36 C31 N4 C5 -82.6(3) . . . . ?
C32 C31 N4 C10 -79.9(3) . . . . ?
C36 C31 N4 C10 96.6(2) . . . . ?
C52 C51 B2 C61 145.68(19) . . . . ?
C56 C51 B2 C61 -40.1(3) . . . . ?
C52 C51 B2 C41 25.0(3) . . . . ?
C56 C51 B2 C41 -160.79(18) . . . . ?
C52 C51 B2 C71 -93.0(2) . . . . ?
C56 C51 B2 C71 81.3(2) . . . . ?
C66 C61 B2 C51 -26.0(3) . . . . ?
C62 C61 B2 C51 159.04(18) . . . . ?
C66 C61 B2 C41 96.4(2) . . . . ?
C62 C61 B2 C41 -78.6(2) . . . . ?
C66 C61 B2 C71 -145.98(19) . . . . ?
C62 C61 B2 C71 39.0(2) . . . . ?
C42 C41 B2 C51 107.9(2) . . . . ?
C46 C41 B2 C51 -71.9(2) . . . . ?
C42 C41 B2 C61 -14.8(3) . . . . ?
C46 C41 B2 C61 165.39(19) . . . . ?
C42 C41 B2 C71 -134.0(2) . . . . ?
C46 C41 B2 C71 46.2(2) . . . . ?
C72 C71 B2 C51 -19.0(3) . . . . ?
C76 C71 B2 C51 161.67(18) . . . . ?
C72 C71 B2 C61 103.2(2) . . . . ?
C76 C71 B2 C61 -76.1(2) . . . . ?
C72 C71 B2 C41 -138.9(2) . . . . ?
C76 C71 B2 C41 41.7(2) . . . . ?
