# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_a
_database_code_depnum_ccdc_archive 'CCDC 2033095'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: Reflection affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        trans-(IMe)2B2Cym2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 B2 Mn2 N4 O6'
_chemical_formula_sum            'C26 H24 B2 Mn2 N4 O6'
_chemical_formula_weight         619.99

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'
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   7.40010(10)
_cell_length_b                   9.77170(10)
_cell_length_c                   10.0587(2)
_cell_angle_alpha                90.5381(5)
_cell_angle_beta                 107.5042(6)
_cell_angle_gamma                100.9048(5)
_cell_volume                     679.445(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      26.75


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.977
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            17374
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.902
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2662
_reflns_number_gt                2499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+0.3953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2662
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 0.4988(2) 0.08045(17) 0.49061(17) 0.0155(3) Uani 1 1 d . . . . .
Mn1 Mn 0.63460(3) 0.33894(2) 0.75453(2) 0.01598(8) Uani 1 1 d . . . . .
O1 O 0.8990(2) 0.15511(14) 0.88705(17) 0.0503(4) Uani 1 1 d . . . . .
N1 N 0.43998(19) 0.18683(14) 0.24371(13) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.3926(2) 0.16605(16) 0.71082(16) 0.0187(3) Uani 1 1 d . . . . .
H2A H 0.396196 0.083754 0.760280 0.022 Uiso 1 1 calc R U . . .
O2 O 0.76487(19) 0.53474(13) 1.00416(13) 0.0346(3) Uani 1 1 d . . . . .
N2 N 0.73765(18) 0.18378(13) 0.35016(13) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.3395(2) 0.28733(17) 0.75267(16) 0.0217(3) Uani 1 1 d . . . . .
H3A H 0.298179 0.298903 0.832062 0.026 Uiso 1 1 calc R U . . .
O3 O 0.92887(17) 0.49324(14) 0.63919(13) 0.0333(3) Uani 1 1 d . . . . .
C4 C 0.3590(2) 0.38860(16) 0.65514(16) 0.0209(3) Uani 1 1 d . . . . .
H4A H 0.334451 0.480409 0.657491 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4223(2) 0.32677(15) 0.55328(15) 0.0174(3) Uani 1 1 d . . . . .
H5A H 0.448945 0.372741 0.476467 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7956(3) 0.22771(17) 0.83613(18) 0.0284(4) Uani 1 1 d . . . . .
C7 C 0.7117(2) 0.45758(17) 0.90600(17) 0.0232(3) Uani 1 1 d . . . . .
C8 C 0.8137(2) 0.43342(17) 0.68494(16) 0.0222(3) Uani 1 1 d . . . . .
C9 C 0.5588(2) 0.15146(15) 0.36431(15) 0.0161(3) Uani 1 1 d . . . . .
C10 C 0.5443(2) 0.23897(18) 0.15589(17) 0.0260(4) Uani 1 1 d . . . . .
H10 H 0.493935 0.270540 0.065705 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7297(2) 0.23664(17) 0.22177(17) 0.0250(3) Uani 1 1 d . . . . .
H11 H 0.835900 0.265742 0.187061 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2317(2) 0.17379(18) 0.21302(17) 0.0255(3) Uani 1 1 d . . . . .
H12A H 0.167463 0.146383 0.113498 0.038 Uiso 1 1 calc R U . . .
H12B H 0.203865 0.263653 0.236001 0.038 Uiso 1 1 calc R U . . .
H12C H 0.183834 0.102550 0.268940 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9147(2) 0.16799(19) 0.45677(19) 0.0279(4) Uani 1 1 d . . . . .
H13A H 1.005793 0.258060 0.479199 0.042 Uiso 1 1 calc R U . . .
H13B H 0.972990 0.099146 0.421679 0.042 Uiso 1 1 calc R U . . .
H13C H 0.884263 0.136153 0.541105 0.042 Uiso 1 1 calc R U . . .
C1 C 0.4405(2) 0.18504(15) 0.58202(15) 0.0162(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
B1 C1 1.570(2) . ?
B1 B1 1.588(3) 2_656 ?
B1 C9 1.591(2) . ?
Mn1 C7 1.7845(16) . ?
Mn1 C6 1.7870(17) . ?
Mn1 C8 1.7909(17) . ?
Mn1 C4 2.1332(15) . ?
Mn1 C3 2.1403(16) . ?
Mn1 C5 2.1430(15) . ?
Mn1 C2 2.1501(15) . ?
Mn1 C1 2.2294(14) . ?
O1 C6 1.152(2) . ?
N1 C9 1.3584(19) . ?
N1 C10 1.381(2) . ?
N1 C12 1.458(2) . ?
C2 C3 1.415(2) . ?
C2 C1 1.447(2) . ?
C2 H2A 0.9500 . ?
O2 C7 1.157(2) . ?
N2 C9 1.3520(19) . ?
N2 C11 1.384(2) . ?
N2 C13 1.457(2) . ?
C3 C4 1.418(2) . ?
C3 H3A 0.9500 . ?
O3 C8 1.154(2) . ?
C4 C5 1.420(2) . ?
C4 H4A 0.9500 . ?
C5 C1 1.440(2) . ?
C5 H5A 0.9500 . ?
C10 C11 1.337(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
C1 B1 B1 128.17(17) . 2_656 ?
C1 B1 C9 112.62(12) . . ?
B1 B1 C9 119.20(16) 2_656 . ?
C7 Mn1 C6 92.77(8) . . ?
C7 Mn1 C8 92.21(7) . . ?
C6 Mn1 C8 90.44(8) . . ?
C7 Mn1 C4 99.36(7) . . ?
C6 Mn1 C4 155.14(7) . . ?
C8 Mn1 C4 110.53(7) . . ?
C7 Mn1 C3 94.71(7) . . ?
C6 Mn1 C3 119.01(7) . . ?
C8 Mn1 C3 149.27(7) . . ?
C4 Mn1 C3 38.77(6) . . ?
C7 Mn1 C5 134.28(7) . . ?
C6 Mn1 C5 132.91(7) . . ?
C8 Mn1 C5 89.68(6) . . ?
C4 Mn1 C5 38.80(6) . . ?
C3 Mn1 C5 64.40(6) . . ?
C7 Mn1 C2 124.08(7) . . ?
C6 Mn1 C2 90.57(7) . . ?
C8 Mn1 C2 143.59(6) . . ?
C4 Mn1 C2 64.66(6) . . ?
C3 Mn1 C2 38.51(6) . . ?
C5 Mn1 C2 63.83(6) . . ?
C7 Mn1 C1 159.77(7) . . ?
C6 Mn1 C1 97.03(6) . . ?
C8 Mn1 C1 105.32(6) . . ?
C4 Mn1 C1 65.35(6) . . ?
C3 Mn1 C1 65.05(6) . . ?
C5 Mn1 C1 38.40(5) . . ?
C2 Mn1 C1 38.54(5) . . ?
C9 N1 C10 110.59(13) . . ?
C9 N1 C12 124.46(13) . . ?
C10 N1 C12 124.94(13) . . ?
C3 C2 C1 110.42(13) . . ?
C3 C2 Mn1 70.37(9) . . ?
C1 C2 Mn1 73.69(8) . . ?
C3 C2 H2A 124.8 . . ?
C1 C2 H2A 124.8 . . ?
Mn1 C2 H2A 122.7 . . ?
C9 N2 C11 110.63(13) . . ?
C9 N2 C13 124.59(13) . . ?
C11 N2 C13 124.76(13) . . ?
C2 C3 C4 107.91(13) . . ?
C2 C3 Mn1 71.12(9) . . ?
C4 C3 Mn1 70.34(9) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 126.0 . . ?
Mn1 C3 H3A 124.1 . . ?
C3 C4 C5 107.04(13) . . ?
C3 C4 Mn1 70.89(9) . . ?
C5 C4 Mn1 70.97(9) . . ?
C3 C4 H4A 126.5 . . ?
C5 C4 H4A 126.5 . . ?
Mn1 C4 H4A 123.3 . . ?
C4 C5 C1 110.94(13) . . ?
C4 C5 Mn1 70.23(8) . . ?
C1 C5 Mn1 74.05(8) . . ?
C4 C5 H5A 124.5 . . ?
C1 C5 H5A 124.5 . . ?
Mn1 C5 H5A 122.7 . . ?
O1 C6 Mn1 179.10(17) . . ?
O2 C7 Mn1 178.83(15) . . ?
O3 C8 Mn1 179.35(15) . . ?
N2 C9 N1 104.72(12) . . ?
N2 C9 B1 127.73(13) . . ?
N1 C9 B1 127.49(13) . . ?
C11 C10 N1 107.04(14) . . ?
C11 C10 H10 126.5 . . ?
N1 C10 H10 126.5 . . ?
C10 C11 N2 107.01(14) . . ?
C10 C11 H11 126.5 . . ?
N2 C11 H11 126.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C1 C2 103.62(12) . . ?
C5 C1 B1 126.28(13) . . ?
C2 C1 B1 130.10(13) . . ?
C5 C1 Mn1 67.55(8) . . ?
C2 C1 Mn1 67.76(8) . . ?
B1 C1 Mn1 128.03(10) . . ?

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
C1 C2 C3 C4 -2.15(17) . . . . ?
Mn1 C2 C3 C4 61.04(11) . . . . ?
C1 C2 C3 Mn1 -63.20(11) . . . . ?
C2 C3 C4 C5 0.62(17) . . . . ?
Mn1 C3 C4 C5 62.16(10) . . . . ?
C2 C3 C4 Mn1 -61.54(11) . . . . ?
C3 C4 C5 C1 1.14(17) . . . . ?
Mn1 C4 C5 C1 63.24(10) . . . . ?
C3 C4 C5 Mn1 -62.10(10) . . . . ?
C11 N2 C9 N1 -0.83(16) . . . . ?
C13 N2 C9 N1 177.90(14) . . . . ?
C11 N2 C9 B1 176.32(14) . . . . ?
C13 N2 C9 B1 -5.0(2) . . . . ?
C10 N1 C9 N2 0.59(16) . . . . ?
C12 N1 C9 N2 -178.32(14) . . . . ?
C10 N1 C9 B1 -176.57(14) . . . . ?
C12 N1 C9 B1 4.5(2) . . . . ?
C1 B1 C9 N2 108.66(16) . . . . ?
B1 B1 C9 N2 -72.1(2) 2_656 . . . ?
C1 B1 C9 N1 -74.81(19) . . . . ?
B1 B1 C9 N1 104.4(2) 2_656 . . . ?
C9 N1 C10 C11 -0.13(19) . . . . ?
C12 N1 C10 C11 178.77(15) . . . . ?
N1 C10 C11 N2 -0.38(19) . . . . ?
C9 N2 C11 C10 0.78(18) . . . . ?
C13 N2 C11 C10 -177.95(15) . . . . ?
C4 C5 C1 C2 -2.35(16) . . . . ?
Mn1 C5 C1 C2 58.57(9) . . . . ?
C4 C5 C1 B1 177.51(13) . . . . ?
Mn1 C5 C1 B1 -121.57(14) . . . . ?
C4 C5 C1 Mn1 -60.92(10) . . . . ?
C3 C2 C1 C5 2.73(16) . . . . ?
Mn1 C2 C1 C5 -58.43(9) . . . . ?
C3 C2 C1 B1 -177.12(14) . . . . ?
Mn1 C2 C1 B1 121.72(15) . . . . ?
C3 C2 C1 Mn1 61.16(11) . . . . ?
B1 B1 C1 C5 -173.46(18) 2_656 . . . ?
C9 B1 C1 C5 5.7(2) . . . . ?
B1 B1 C1 C2 6.4(3) 2_656 . . . ?
C9 B1 C1 C2 -174.49(14) . . . . ?
B1 B1 C1 Mn1 98.1(2) 2_656 . . . ?
C9 B1 C1 Mn1 -82.74(15) . . . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.046


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AnRe149_ref3_a
_database_code_depnum_ccdc_archive 'CCDC 2033096'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (IiPr)BBr2Cym
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 B Br2 Mn N2 O3'
_chemical_formula_sum            'C17 H20 B Br2 Mn N2 O3'
_chemical_formula_weight         525.92

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'
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 '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'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
_cell_length_a                   21.3022(6)
_cell_length_b                   6.6071(2)
_cell_length_c                   14.2946(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     2011.92(11)
_cell_formula_units_Z            4.00
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    14062
_cell_measurement_theta_min      2.3570
_cell_measurement_theta_max      34.0760
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.148
_exptl_absorpt_coefficient_mu    4.647
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23081
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         26.015
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3923
_reflns_number_gt                3788
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.979

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+0.8317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1729 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3923
_refine_ls_number_parameters     239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0409
_refine_ls_wR_factor_gt          0.0405
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.73927(15) 0.4923(5) 0.5393(2) 0.0121(7) Uani 1 1 d . . . . .
C2 C 0.70851(15) 0.6841(5) 0.5467(3) 0.0154(7) Uani 1 1 d . . . . .
H2A H 0.711305 0.788157 0.503114 0.018 Uiso 1 1 calc R U . . .
C3 C 0.67316(17) 0.6915(6) 0.6306(3) 0.0192(8) Uani 1 1 d . . . . .
H3A H 0.649294 0.800210 0.651578 0.023 Uiso 1 1 calc R U . . .
C4 C 0.68073(18) 0.5031(6) 0.6766(2) 0.0197(8) Uani 1 1 d . . . . .
H4A H 0.662728 0.466569 0.733426 0.024 Uiso 1 1 calc R U . . .
C5 C 0.72061(16) 0.3797(6) 0.6209(2) 0.0149(7) Uani 1 1 d . . . . .
H5A H 0.732683 0.247919 0.634937 0.018 Uiso 1 1 calc R U . . .
C6 C 0.56195(18) 0.4276(6) 0.5950(3) 0.0187(8) Uani 1 1 d . . . . .
C7 C 0.60520(16) 0.5701(5) 0.4390(3) 0.0163(7) Uani 1 1 d . . . . .
C8 C 0.63097(16) 0.2062(6) 0.4929(3) 0.0169(8) Uani 1 1 d . . . . .
C9 C 0.86348(16) 0.5109(5) 0.4921(2) 0.0128(7) Uani 1 1 d . . . . .
C10 C 0.94800(17) 0.6470(6) 0.5612(3) 0.0204(8) Uani 1 1 d . . . . .
H10 H 0.973047 0.713593 0.604734 0.024 Uiso 1 1 calc R U . . .
C11 C 0.96713(17) 0.5675(6) 0.4797(3) 0.0201(8) Uani 1 1 d . . . . .
H11 H 1.007840 0.568419 0.456241 0.024 Uiso 1 1 calc R U . . .
C12 C 0.84936(18) 0.6666(6) 0.6555(3) 0.0197(8) Uani 1 1 d . . . . .
H12 H 0.804673 0.675899 0.639759 0.024 Uiso 1 1 calc R U . . .
C13 C 0.8572(2) 0.4996(9) 0.7269(3) 0.0381(11) Uani 1 1 d . . . . .
H13A H 0.832099 0.529333 0.780979 0.057 Uiso 1 1 calc R U . . .
H13B H 0.900489 0.490042 0.744779 0.057 Uiso 1 1 calc R U . . .
H13C H 0.843821 0.373353 0.700206 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8703(2) 0.8711(7) 0.6907(3) 0.0350(11) Uani 1 1 d . . . . .
H14A H 0.841856 0.916974 0.738326 0.053 Uiso 1 1 calc R U . . .
H14B H 0.870408 0.966054 0.639826 0.053 Uiso 1 1 calc R U . . .
H14C H 0.911785 0.860499 0.716277 0.053 Uiso 1 1 calc R U . . .
C15 C 0.91986(16) 0.3800(5) 0.3456(3) 0.0178(7) Uani 1 1 d . . . . .
H15 H 0.878008 0.331583 0.328024 0.021 Uiso 1 1 calc R U . . .
C16 C 0.96317(18) 0.1974(6) 0.3548(3) 0.0276(9) Uani 1 1 d . . . . .
H16A H 0.963746 0.123999 0.296848 0.041 Uiso 1 1 calc R U . . .
H16B H 0.948174 0.110797 0.403860 0.041 Uiso 1 1 calc R U . . .
H16C H 1.004868 0.242497 0.369457 0.041 Uiso 1 1 calc R U . . .
C17 C 0.94165(19) 0.5325(7) 0.2719(3) 0.0263(9) Uani 1 1 d . . . . .
H17A H 0.942820 0.468097 0.211719 0.040 Uiso 1 1 calc R U . . .
H17B H 0.982845 0.580515 0.287678 0.040 Uiso 1 1 calc R U . . .
H17C H 0.912969 0.644464 0.270056 0.040 Uiso 1 1 calc R U . . .
B1 B 0.79292(19) 0.4358(6) 0.4658(3) 0.0127(8) Uani 1 1 d . . . . .
N1 N 0.88403(14) 0.6118(4) 0.5688(2) 0.0150(6) Uani 1 1 d . . . . .
N2 N 0.91499(13) 0.4841(4) 0.4374(2) 0.0152(6) Uani 1 1 d . . . . .
O1 O 0.51337(13) 0.4090(4) 0.6290(2) 0.0274(6) Uani 1 1 d . . . . .
O2 O 0.58328(13) 0.6435(4) 0.37348(17) 0.0209(6) Uani 1 1 d . . . . .
O3 O 0.62385(13) 0.0461(4) 0.4623(2) 0.0264(6) Uani 1 1 d . . . . .
Mn1 Mn 0.63795(2) 0.45462(8) 0.54242(4) 0.01218(11) Uani 1 1 d . . . . .
Br1 Br 0.77058(2) 0.56938(5) 0.33950(2) 0.01850(9) Uani 1 1 d . . . . .
Br2 Br 0.79682(2) 0.12615(5) 0.44982(3) 0.02074(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C2 1.431(5) . ?
C1 C5 1.440(5) . ?
C1 B1 1.596(5) . ?
C1 Mn1 2.173(3) . ?
C2 C3 1.416(5) . ?
C2 Mn1 2.136(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.417(6) . ?
C3 Mn1 2.144(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.421(5) . ?
C4 Mn1 2.148(4) . ?
C4 H4A 0.9300 . ?
C5 Mn1 2.146(3) . ?
C5 H5A 0.9300 . ?
C6 O1 1.150(5) . ?
C6 Mn1 1.794(4) . ?
C7 O2 1.153(4) . ?
C7 Mn1 1.804(4) . ?
C8 O3 1.155(4) . ?
C8 Mn1 1.793(4) . ?
C9 N1 1.355(4) . ?
C9 N2 1.360(4) . ?
C9 B1 1.627(5) . ?
C10 C11 1.341(5) . ?
C10 N1 1.387(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.380(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.487(5) . ?
C12 C14 1.509(6) . ?
C12 C13 1.513(6) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N2 1.485(5) . ?
C15 C16 1.524(5) . ?
C15 C17 1.530(5) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
B1 Br2 2.060(4) . ?
B1 Br1 2.065(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
C2 C1 C5 105.7(3) . . ?
C2 C1 B1 125.7(3) . . ?
C5 C1 B1 127.6(3) . . ?
C2 C1 Mn1 69.20(18) . . ?
C5 C1 Mn1 69.50(19) . . ?
B1 C1 Mn1 134.3(2) . . ?
C3 C2 C1 109.7(3) . . ?
C3 C2 Mn1 71.0(2) . . ?
C1 C2 Mn1 72.03(19) . . ?
C3 C2 H2A 125.1 . . ?
C1 C2 H2A 125.1 . . ?
Mn1 C2 H2A 123.4 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 Mn1 70.35(19) . . ?
C4 C3 Mn1 70.8(2) . . ?
C2 C3 H3A 126.2 . . ?
C4 C3 H3A 126.2 . . ?
Mn1 C3 H3A 124.2 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Mn1 70.6(2) . . ?
C5 C4 Mn1 70.6(2) . . ?
C3 C4 H4A 125.9 . . ?
C5 C4 H4A 125.9 . . ?
Mn1 C4 H4A 124.5 . . ?
C4 C5 C1 108.8(3) . . ?
C4 C5 Mn1 70.7(2) . . ?
C1 C5 Mn1 71.55(19) . . ?
C4 C5 H5A 125.6 . . ?
C1 C5 H5A 125.6 . . ?
Mn1 C5 H5A 123.7 . . ?
O1 C6 Mn1 179.5(4) . . ?
O2 C7 Mn1 178.9(3) . . ?
O3 C8 Mn1 177.1(3) . . ?
N1 C9 N2 105.6(3) . . ?
N1 C9 B1 129.5(3) . . ?
N2 C9 B1 124.9(3) . . ?
C11 C10 N1 107.5(3) . . ?
C11 C10 H10 126.3 . . ?
N1 C10 H10 126.3 . . ?
C10 C11 N2 107.0(3) . . ?
C10 C11 H11 126.5 . . ?
N2 C11 H11 126.5 . . ?
N1 C12 C14 110.5(3) . . ?
N1 C12 C13 109.3(3) . . ?
C14 C12 C13 113.3(4) . . ?
N1 C12 H12 107.9 . . ?
C14 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
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 . . ?
N2 C15 C16 109.4(3) . . ?
N2 C15 C17 108.9(3) . . ?
C16 C15 C17 113.4(3) . . ?
N2 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
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 . . ?
C1 B1 C9 116.0(3) . . ?
C1 B1 Br2 109.5(2) . . ?
C9 B1 Br2 106.9(2) . . ?
C1 B1 Br1 108.1(2) . . ?
C9 B1 Br1 106.6(2) . . ?
Br2 B1 Br1 109.69(17) . . ?
C9 N1 C10 109.7(3) . . ?
C9 N1 C12 129.3(3) . . ?
C10 N1 C12 120.8(3) . . ?
C9 N2 C11 110.2(3) . . ?
C9 N2 C15 128.7(3) . . ?
C11 N2 C15 121.1(3) . . ?
C8 Mn1 C6 89.97(16) . . ?
C8 Mn1 C7 91.80(15) . . ?
C6 Mn1 C7 92.10(16) . . ?
C8 Mn1 C2 135.99(15) . . ?
C6 Mn1 C2 133.93(15) . . ?
C7 Mn1 C2 89.75(15) . . ?
C8 Mn1 C3 158.22(15) . . ?
C6 Mn1 C3 98.17(16) . . ?
C7 Mn1 C3 107.95(15) . . ?
C2 Mn1 C3 38.65(14) . . ?
C8 Mn1 C5 93.63(15) . . ?
C6 Mn1 C5 119.90(15) . . ?
C7 Mn1 C5 147.50(15) . . ?
C2 Mn1 C5 64.60(14) . . ?
C3 Mn1 C5 64.78(14) . . ?
C8 Mn1 C4 121.61(16) . . ?
C6 Mn1 C4 91.35(15) . . ?
C7 Mn1 C4 146.41(16) . . ?
C2 Mn1 C4 64.52(14) . . ?
C3 Mn1 C4 38.56(15) . . ?
C5 Mn1 C4 38.66(15) . . ?
C8 Mn1 C1 100.30(14) . . ?
C6 Mn1 C1 156.42(15) . . ?
C7 Mn1 C1 108.58(14) . . ?
C2 Mn1 C1 38.77(13) . . ?
C3 Mn1 C1 65.25(14) . . ?
C5 Mn1 C1 38.94(13) . . ?
C4 Mn1 C1 65.17(13) . . ?

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
C5 C1 C2 C3 1.1(4) . . . . ?
B1 C1 C2 C3 -168.4(3) . . . . ?
Mn1 C1 C2 C3 61.3(2) . . . . ?
C5 C1 C2 Mn1 -60.3(2) . . . . ?
B1 C1 C2 Mn1 130.3(3) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
Mn1 C2 C3 C4 61.4(3) . . . . ?
C1 C2 C3 Mn1 -62.0(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
Mn1 C3 C4 C5 60.9(2) . . . . ?
C2 C3 C4 Mn1 -61.1(2) . . . . ?
C3 C4 C5 C1 0.8(4) . . . . ?
Mn1 C4 C5 C1 61.7(2) . . . . ?
C3 C4 C5 Mn1 -60.9(3) . . . . ?
C2 C1 C5 C4 -1.2(4) . . . . ?
B1 C1 C5 C4 168.0(3) . . . . ?
Mn1 C1 C5 C4 -61.2(2) . . . . ?
C2 C1 C5 Mn1 60.1(2) . . . . ?
B1 C1 C5 Mn1 -130.7(3) . . . . ?
N1 C10 C11 N2 0.1(4) . . . . ?
C2 C1 B1 C9 80.6(4) . . . . ?
C5 C1 B1 C9 -86.6(4) . . . . ?
Mn1 C1 B1 C9 175.7(2) . . . . ?
C2 C1 B1 Br2 -158.4(3) . . . . ?
C5 C1 B1 Br2 34.5(4) . . . . ?
Mn1 C1 B1 Br2 -63.2(4) . . . . ?
C2 C1 B1 Br1 -38.9(4) . . . . ?
C5 C1 B1 Br1 153.9(3) . . . . ?
Mn1 C1 B1 Br1 56.2(4) . . . . ?
N1 C9 B1 C1 1.5(5) . . . . ?
N2 C9 B1 C1 -177.6(3) . . . . ?
N1 C9 B1 Br2 -121.0(3) . . . . ?
N2 C9 B1 Br2 60.0(4) . . . . ?
N1 C9 B1 Br1 121.8(3) . . . . ?
N2 C9 B1 Br1 -57.3(4) . . . . ?
N2 C9 N1 C10 0.0(4) . . . . ?
B1 C9 N1 C10 -179.2(3) . . . . ?
N2 C9 N1 C12 -174.4(3) . . . . ?
B1 C9 N1 C12 6.4(6) . . . . ?
C11 C10 N1 C9 -0.1(4) . . . . ?
C11 C10 N1 C12 174.9(3) . . . . ?
C14 C12 N1 C9 -143.6(4) . . . . ?
C13 C12 N1 C9 91.0(4) . . . . ?
C14 C12 N1 C10 42.5(5) . . . . ?
C13 C12 N1 C10 -82.8(4) . . . . ?
N1 C9 N2 C11 0.1(4) . . . . ?
B1 C9 N2 C11 179.3(3) . . . . ?
N1 C9 N2 C15 179.0(3) . . . . ?
B1 C9 N2 C15 -1.8(5) . . . . ?
C10 C11 N2 C9 -0.1(4) . . . . ?
C10 C11 N2 C15 -179.1(3) . . . . ?
C16 C15 N2 C9 -117.0(4) . . . . ?
C17 C15 N2 C9 118.6(4) . . . . ?
C16 C15 N2 C11 61.8(4) . . . . ?
C17 C15 N2 C11 -62.6(4) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.052


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2runs_a
_database_code_depnum_ccdc_archive 'CCDC 2033098'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_2runs_a             
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         45 Ang**3
RESPONSE: no further solvent found in the unit cell
;
_vrf_PLAT911_2runs_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: Reflection affected by beamstop
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        cis-(IiPr)2B2Cym2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 B2 Mn2 N4 O6, C6 H6'
_chemical_formula_sum            'C40 H46 B2 Mn2 N4 O6'
_chemical_formula_weight         810.31

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   21.3966(4)
_cell_length_b                   21.3966(4)
_cell_length_c                   47.4878(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18827.9(10)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9019
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.24


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             7596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            33869
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4295
_reflns_number_gt                3110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains a benzene molecule with half occupation on an inversion center,
which was modelled as fourfold disordered in a 18:25:23:34 ratio using SUMP for the four FVAR.
The benzene rings were idealized with AFIX 66 and ADPs restrained with SIMU 0.01 and ISOR 0.01.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+52.4165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4295
_refine_ls_number_parameters     393
_refine_ls_number_restraints     919
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.46725(2) 0.19134(2) 0.44438(2) 0.03469(16) Uani 1 1 d . . . . .
N1 N 0.42709(13) 0.41107(12) 0.42466(5) 0.0345(6) Uani 1 1 d . . . . .
O1 O 0.40213(16) 0.03721(14) 0.45729(6) 0.0730(8) Uani 1 1 d . . . . .
C1 C 0.43078(14) 0.24191(14) 0.41187(6) 0.0290(6) Uani 1 1 d . . . . .
B1 B 0.37582(15) 0.27086(15) 0.41425(7) 0.0255(6) Uani 1 1 d . . . . .
O2 O 0.38027(16) 0.21608(15) 0.48617(5) 0.0661(7) Uani 1 1 d . . . . .
N2 N 0.45334(12) 0.38755(11) 0.38381(5) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.50697(15) 0.28380(16) 0.41756(7) 0.0410(7) Uani 1 1 d . . . . .
H2A H 0.530933 0.331763 0.424626 0.049 Uiso 1 1 calc R U . . .
O3 O 0.58643(19) 0.2290(2) 0.48380(8) 0.1084(13) Uani 1 1 d . . . . .
C3 C 0.54116(17) 0.24345(19) 0.41114(8) 0.0524(9) Uani 1 1 d . . . . .
H3A H 0.591294 0.259844 0.412655 0.063 Uiso 1 1 calc R U . . .
C4 C 0.48770(17) 0.17501(18) 0.40214(7) 0.0445(8) Uani 1 1 d . . . . .
H4A H 0.495002 0.136610 0.396390 0.053 Uiso 1 1 calc R U . . .
C5 C 0.42025(16) 0.17339(15) 0.40319(6) 0.0330(6) Uani 1 1 d . . . . .
H5A H 0.374846 0.132584 0.398739 0.040 Uiso 1 1 calc R U . . .
C9 C 0.41816(13) 0.35558(13) 0.40816(6) 0.0271(6) Uani 1 1 d . . . . .
C8 C 0.5394(2) 0.2149(2) 0.46854(9) 0.0642(11) Uani 1 1 d . . . . .
C7 C 0.41449(18) 0.20636(18) 0.46980(7) 0.0440(8) Uani 1 1 d . . . . .
C6 C 0.42788(18) 0.09830(19) 0.45288(7) 0.0458(8) Uani 1 1 d . . . . .
C10 C 0.46744(18) 0.47626(15) 0.41093(7) 0.0457(8) Uani 1 1 d . . . . .
H10 H 0.481395 0.522740 0.418260 0.055 Uiso 1 1 calc R U . . .
C11 C 0.48312(17) 0.46158(15) 0.38538(7) 0.0422(8) Uani 1 1 d . . . . .
H11 H 0.509673 0.495570 0.371036 0.051 Uiso 1 1 calc R U . . .
C12 C 0.40694(17) 0.40407(16) 0.45469(6) 0.0410(7) Uani 1 1 d . . . . .
H12 H 0.367932 0.353086 0.457954 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4709(2) 0.4176(2) 0.47273(8) 0.0637(11) Uani 1 1 d . . . . .
H13A H 0.456417 0.409392 0.492563 0.096 Uiso 1 1 calc R U . . .
H13B H 0.509887 0.467531 0.470199 0.096 Uiso 1 1 calc R U . . .
H13C H 0.487936 0.384552 0.467072 0.096 Uiso 1 1 calc R U . . .
C14 C 0.3769(2) 0.4524(2) 0.46214(9) 0.0673(11) Uani 1 1 d . . . . .
H14A H 0.354049 0.439116 0.480736 0.101 Uiso 1 1 calc R U . . .
H14B H 0.340964 0.446828 0.448050 0.101 Uiso 1 1 calc R U . . .
H14C H 0.416083 0.502763 0.462471 0.101 Uiso 1 1 calc R U . . .
C15 C 0.45807(16) 0.34907(15) 0.35880(6) 0.0360(7) Uani 1 1 d . . . . .
H15 H 0.437944 0.297213 0.364018 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4136(2) 0.3524(2) 0.33460(7) 0.0523(9) Uani 1 1 d . . . . .
H16A H 0.419621 0.328578 0.318060 0.078 Uiso 1 1 calc R U . . .
H16B H 0.429814 0.402976 0.330095 0.078 Uiso 1 1 calc R U . . .
H16C H 0.362559 0.327918 0.340019 0.078 Uiso 1 1 calc R U . . .
C17 C 0.53657(18) 0.3794(2) 0.35069(8) 0.0598(10) Uani 1 1 d . . . . .
H17A H 0.539496 0.354815 0.333747 0.090 Uiso 1 1 calc R U . . .
H17B H 0.562342 0.371748 0.366151 0.090 Uiso 1 1 calc R U . . .
H17C H 0.558577 0.431191 0.346915 0.090 Uiso 1 1 calc R U . . .
C1_1 C 0.5388(15) 0.672(2) 0.4205(7) 0.052(3) Uani 0.0899(16) 1 d G U P A -1
H1_1 H 0.582284 0.684250 0.410821 0.063 Uiso 0.0899(16) 1 calc R U P A -1
C2_1 C 0.5401(13) 0.685(2) 0.4493(7) 0.052(3) Uani 0.0899(16) 1 d G U P A -1
H2_1 H 0.584385 0.705111 0.459275 0.062 Uiso 0.0899(16) 1 calc R U P A -1
C3_1 C 0.4764(17) 0.6671(17) 0.4634(5) 0.051(3) Uani 0.0899(16) 1 d G U P A -1
H3_1 H 0.477300 0.675582 0.483045 0.061 Uiso 0.0899(16) 1 calc R U P A -1
C4_1 C 0.4116(14) 0.6372(16) 0.4487(5) 0.057(3) Uani 0.0899(16) 1 d G U P A -1
H4_1 H 0.368112 0.625192 0.458361 0.068 Uiso 0.0899(16) 1 calc R U P A -1
C5_1 C 0.4103(15) 0.6248(19) 0.4199(6) 0.057(3) Uani 0.0899(16) 1 d G U P A -1
H5_1 H 0.366009 0.604330 0.409908 0.068 Uiso 0.0899(16) 1 calc R U P A -1
C6_1 C 0.4739(18) 0.642(2) 0.4058(5) 0.055(2) Uani 0.0899(16) 1 d G U P A -1
H6_1 H 0.473094 0.633858 0.386137 0.066 Uiso 0.0899(16) 1 calc R U P A -1
C1_11 C 0.4803(15) 0.6439(13) 0.3722(3) 0.045(3) Uani 0.1245(16) 1 d G U P B -2
H1_11 H 0.483001 0.640412 0.352374 0.054 Uiso 0.1245(16) 1 calc R U P B -2
C2_11 C 0.5411(11) 0.6638(15) 0.3887(6) 0.055(3) Uani 0.1245(16) 1 d G U P B -2
H2_11 H 0.585287 0.673926 0.380159 0.066 Uiso 0.1245(16) 1 calc R U P B -2
C3_11 C 0.5372(11) 0.6689(18) 0.4178(5) 0.052(3) Uani 0.1245(16) 1 d G U P B -2
H3_11 H 0.578691 0.682468 0.429077 0.062 Uiso 0.1245(16) 1 calc R U P B -2
C4_11 C 0.4725(14) 0.6540(17) 0.4304(3) 0.054(3) Uani 0.1245(16) 1 d G U P B -2
H4_11 H 0.469808 0.657496 0.450211 0.065 Uiso 0.1245(16) 1 calc R U P B -2
C5_11 C 0.4117(10) 0.6341(14) 0.4138(5) 0.056(3) Uani 0.1245(16) 1 d G U P B -2
H5_11 H 0.367521 0.623982 0.422427 0.067 Uiso 0.1245(16) 1 calc R U P B -2
C6_11 C 0.4156(11) 0.6290(12) 0.3848(4) 0.059(3) Uani 0.1245(16) 1 d G U P B -2
H6_11 H 0.374116 0.615439 0.373509 0.071 Uiso 0.1245(16) 1 calc R U P B -2
C1_12 C 0.4720(13) 0.6659(15) 0.3827(4) 0.058(3) Uani 0.1140(16) 1 d G U P C -3
H1_12 H 0.449275 0.662115 0.365091 0.069 Uiso 0.1140(16) 1 calc R U P C -3
C2_12 C 0.4465(11) 0.6823(14) 0.4069(5) 0.059(3) Uani 0.1140(16) 1 d G U P C -3
H2_12 H 0.406277 0.689665 0.405812 0.070 Uiso 0.1140(16) 1 calc R U P C -3
C3_12 C 0.4797(12) 0.6879(14) 0.4326(4) 0.056(3) Uani 0.1140(16) 1 d G U P C -3
H3_12 H 0.462286 0.699088 0.449175 0.067 Uiso 0.1140(16) 1 calc R U P C -3
C4_12 C 0.5386(12) 0.6771(15) 0.4342(4) 0.052(3) Uani 0.1140(16) 1 d G U P C -3
H4_12 H 0.561293 0.680961 0.451817 0.062 Uiso 0.1140(16) 1 calc R U P C -3
C5_12 C 0.5641(12) 0.6608(16) 0.4100(5) 0.049(3) Uani 0.1140(16) 1 d G U P C -3
H5_12 H 0.604292 0.653410 0.411097 0.058 Uiso 0.1140(16) 1 calc R U P C -3
C6_12 C 0.5308(13) 0.6552(16) 0.3843(4) 0.055(3) Uani 0.1140(16) 1 d G U P C -3
H6_12 H 0.548283 0.643986 0.367734 0.065 Uiso 0.1140(16) 1 calc R U P C -3
C1_13 C 0.4410(10) 0.6236(8) 0.3740(2) 0.051(3) Uani 0.1716(16) 1 d G U P D -4
H1_13 H 0.423218 0.612314 0.355234 0.062 Uiso 0.1716(16) 1 calc R U P D -4
C2_13 C 0.3934(7) 0.6089(9) 0.3962(4) 0.059(3) Uani 0.1716(16) 1 d G U P D -4
H2_13 H 0.343129 0.587562 0.392703 0.071 Uiso 0.1716(16) 1 calc R U P D -4
C3_13 C 0.4194(9) 0.6255(10) 0.4236(3) 0.059(3) Uani 0.1716(16) 1 d G U P D -4
H3_13 H 0.386880 0.615401 0.438849 0.071 Uiso 0.1716(16) 1 calc R U P D -4
C4_13 C 0.4930(9) 0.6567(10) 0.4288(3) 0.052(3) Uani 0.1716(16) 1 d G U P D -4
H4_13 H 0.510721 0.667993 0.447525 0.063 Uiso 0.1716(16) 1 calc R U P D -4
C5_13 C 0.5405(7) 0.6714(10) 0.4065(4) 0.053(3) Uani 0.1716(16) 1 d G U P D -4
H5_13 H 0.590811 0.692746 0.410056 0.064 Uiso 0.1716(16) 1 calc R U P D -4
C6_13 C 0.5145(9) 0.6549(10) 0.3791(3) 0.050(3) Uani 0.1716(16) 1 d G U P D -4
H6_13 H 0.547061 0.664907 0.363910 0.060 Uiso 0.1716(16) 1 calc R U P D -4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 1.777(3) . ?
Mn1 C8 1.782(4) . ?
Mn1 C7 1.788(4) . ?
Mn1 C3 2.115(3) . ?
Mn1 C4 2.119(3) . ?
Mn1 C2 2.139(3) . ?
Mn1 C5 2.145(3) . ?
Mn1 C1 2.238(3) . ?
N1 C9 1.354(3) . ?
N1 C10 1.383(4) . ?
N1 C12 1.476(4) . ?
O1 C6 1.156(4) . ?
C1 C5 1.428(4) . ?
C1 C2 1.440(4) . ?
C1 B1 1.583(4) . ?
B1 B1 1.591(6) 12 ?
B1 C9 1.596(4) . ?
O2 C7 1.156(4) . ?
N2 C9 1.362(3) . ?
N2 C11 1.383(3) . ?
N2 C15 1.477(4) . ?
C2 C3 1.416(4) . ?
C2 H2A 0.9500 . ?
O3 C8 1.151(4) . ?
C3 C4 1.400(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.427(4) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C10 C11 1.337(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C14 1.508(5) . ?
C12 C13 1.515(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.517(5) . ?
C15 C17 1.517(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_11 C2_11 1.3900 . ?
C1_11 C6_11 1.3900 . ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.3900 . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.3900 . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.3900 . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.3900 . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_12 C2_12 1.3900 . ?
C1_12 C6_12 1.3900 . ?
C1_12 H1_12 0.9500 . ?
C2_12 C3_12 1.3900 . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.3900 . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.3900 . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.3900 . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C1_13 C2_13 1.3900 . ?
C1_13 C6_13 1.3900 . ?
C1_13 H1_13 0.9500 . ?
C2_13 C3_13 1.3900 . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.3900 . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.3900 . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.3900 . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?

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
C6 Mn1 C8 91.65(17) . . ?
C6 Mn1 C7 93.43(15) . . ?
C8 Mn1 C7 92.87(17) . . ?
C6 Mn1 C3 124.80(14) . . ?
C8 Mn1 C3 91.02(18) . . ?
C7 Mn1 C3 141.44(14) . . ?
C6 Mn1 C4 92.96(14) . . ?
C8 Mn1 C4 115.78(17) . . ?
C7 Mn1 C4 150.42(13) . . ?
C3 Mn1 C4 38.62(13) . . ?
C6 Mn1 C2 156.59(15) . . ?
C8 Mn1 C2 103.57(16) . . ?
C7 Mn1 C2 103.31(13) . . ?
C3 Mn1 C2 38.88(12) . . ?
C4 Mn1 C2 64.51(13) . . ?
C6 Mn1 C5 95.13(14) . . ?
C8 Mn1 C5 154.20(16) . . ?
C7 Mn1 C5 111.49(13) . . ?
C3 Mn1 C5 64.77(13) . . ?
C4 Mn1 C5 39.11(11) . . ?
C2 Mn1 C5 63.67(12) . . ?
C6 Mn1 C1 127.86(13) . . ?
C8 Mn1 C1 140.34(15) . . ?
C7 Mn1 C1 88.55(12) . . ?
C3 Mn1 C1 65.16(11) . . ?
C4 Mn1 C1 65.00(11) . . ?
C2 Mn1 C1 38.33(10) . . ?
C5 Mn1 C1 37.97(10) . . ?
C9 N1 C10 110.8(2) . . ?
C9 N1 C12 124.4(2) . . ?
C10 N1 C12 124.2(2) . . ?
C5 C1 C2 104.0(2) . . ?
C5 C1 B1 130.9(2) . . ?
C2 C1 B1 125.0(2) . . ?
C5 C1 Mn1 67.48(15) . . ?
C2 C1 Mn1 67.14(16) . . ?
B1 C1 Mn1 130.30(19) . . ?
C1 B1 B1 130.29(14) . 12 ?
C1 B1 C9 108.7(2) . . ?
B1 B1 C9 120.82(14) 12 . ?
C9 N2 C11 110.6(2) . . ?
C9 N2 C15 125.2(2) . . ?
C11 N2 C15 124.1(2) . . ?
C3 C2 C1 110.4(3) . . ?
C3 C2 Mn1 69.62(18) . . ?
C1 C2 Mn1 74.53(16) . . ?
C3 C2 H2A 124.8 . . ?
C1 C2 H2A 124.8 . . ?
Mn1 C2 H2A 122.6 . . ?
C4 C3 C2 107.6(3) . . ?
C4 C3 Mn1 70.84(19) . . ?
C2 C3 Mn1 71.49(19) . . ?
C4 C3 H3A 126.2 . . ?
C2 C3 H3A 126.2 . . ?
Mn1 C3 H3A 123.1 . . ?
C3 C4 C5 107.6(3) . . ?
C3 C4 Mn1 70.5(2) . . ?
C5 C4 Mn1 71.42(17) . . ?
C3 C4 H4A 126.2 . . ?
C5 C4 H4A 126.2 . . ?
Mn1 C4 H4A 123.5 . . ?
C4 C5 C1 110.3(3) . . ?
C4 C5 Mn1 69.47(18) . . ?
C1 C5 Mn1 74.55(17) . . ?
C4 C5 H5A 124.9 . . ?
C1 C5 H5A 124.9 . . ?
Mn1 C5 H5A 122.7 . . ?
N1 C9 N2 104.5(2) . . ?
N1 C9 B1 129.9(2) . . ?
N2 C9 B1 125.5(2) . . ?
O3 C8 Mn1 178.4(4) . . ?
O2 C7 Mn1 179.8(3) . . ?
O1 C6 Mn1 177.3(3) . . ?
C11 C10 N1 107.1(3) . . ?
C11 C10 H10 126.4 . . ?
N1 C10 H10 126.4 . . ?
C10 C11 N2 107.0(3) . . ?
C10 C11 H11 126.5 . . ?
N2 C11 H11 126.5 . . ?
N1 C12 C14 111.1(3) . . ?
N1 C12 C13 109.7(3) . . ?
C14 C12 C13 113.0(3) . . ?
N1 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
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 . . ?
N2 C15 C16 111.3(2) . . ?
N2 C15 C17 109.6(2) . . ?
C16 C15 C17 112.0(3) . . ?
N2 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
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 . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 H1_1 120.0 . . ?
C6_1 C1_1 H1_1 120.0 . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C2_11 C1_11 C6_11 120.0 . . ?
C2_11 C1_11 H1_11 120.0 . . ?
C6_11 C1_11 H1_11 120.0 . . ?
C1_11 C2_11 C3_11 120.0 . . ?
C1_11 C2_11 H2_11 120.0 . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C4_11 C3_11 C2_11 120.0 . . ?
C4_11 C3_11 H3_11 120.0 . . ?
C2_11 C3_11 H3_11 120.0 . . ?
C5_11 C4_11 C3_11 120.0 . . ?
C5_11 C4_11 H4_11 120.0 . . ?
C3_11 C4_11 H4_11 120.0 . . ?
C4_11 C5_11 C6_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 C1_11 120.0 . . ?
C5_11 C6_11 H6_11 120.0 . . ?
C1_11 C6_11 H6_11 120.0 . . ?
C2_12 C1_12 C6_12 120.0 . . ?
C2_12 C1_12 H1_12 120.0 . . ?
C6_12 C1_12 H1_12 120.0 . . ?
C1_12 C2_12 C3_12 120.0 . . ?
C1_12 C2_12 H2_12 120.0 . . ?
C3_12 C2_12 H2_12 120.0 . . ?
C2_12 C3_12 C4_12 120.0 . . ?
C2_12 C3_12 H3_12 120.0 . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C5_12 C4_12 C3_12 120.0 . . ?
C5_12 C4_12 H4_12 120.0 . . ?
C3_12 C4_12 H4_12 120.0 . . ?
C4_12 C5_12 C6_12 120.0 . . ?
C4_12 C5_12 H5_12 120.0 . . ?
C6_12 C5_12 H5_12 120.0 . . ?
C5_12 C6_12 C1_12 120.0 . . ?
C5_12 C6_12 H6_12 120.0 . . ?
C1_12 C6_12 H6_12 120.0 . . ?
C2_13 C1_13 C6_13 120.0 . . ?
C2_13 C1_13 H1_13 120.0 . . ?
C6_13 C1_13 H1_13 120.0 . . ?
C3_13 C2_13 C1_13 120.0 . . ?
C3_13 C2_13 H2_13 120.0 . . ?
C1_13 C2_13 H2_13 120.0 . . ?
C2_13 C3_13 C4_13 120.0 . . ?
C2_13 C3_13 H3_13 120.0 . . ?
C4_13 C3_13 H3_13 120.0 . . ?
C5_13 C4_13 C3_13 120.0 . . ?
C5_13 C4_13 H4_13 120.0 . . ?
C3_13 C4_13 H4_13 120.0 . . ?
C4_13 C5_13 C6_13 120.0 . . ?
C4_13 C5_13 H5_13 120.0 . . ?
C6_13 C5_13 H5_13 120.0 . . ?
C5_13 C6_13 C1_13 120.0 . . ?
C5_13 C6_13 H6_13 120.0 . . ?
C1_13 C6_13 H6_13 120.0 . . ?

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
C5 C1 B1 B1 26.2(6) . . . 12 ?
C2 C1 B1 B1 -156.3(4) . . . 12 ?
Mn1 C1 B1 B1 -67.9(5) . . . 12 ?
C5 C1 B1 C9 -148.8(3) . . . . ?
C2 C1 B1 C9 28.7(4) . . . . ?
Mn1 C1 B1 C9 117.1(2) . . . . ?
C5 C1 C2 C3 3.0(4) . . . . ?
B1 C1 C2 C3 -175.1(3) . . . . ?
Mn1 C1 C2 C3 60.7(2) . . . . ?
C5 C1 C2 Mn1 -57.77(19) . . . . ?
B1 C1 C2 Mn1 124.2(3) . . . . ?
C1 C2 C3 C4 -1.8(4) . . . . ?
Mn1 C2 C3 C4 62.0(2) . . . . ?
C1 C2 C3 Mn1 -63.8(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
Mn1 C3 C4 C5 62.2(2) . . . . ?
C2 C3 C4 Mn1 -62.4(3) . . . . ?
C3 C4 C5 C1 2.2(4) . . . . ?
Mn1 C4 C5 C1 63.8(2) . . . . ?
C3 C4 C5 Mn1 -61.6(2) . . . . ?
C2 C1 C5 C4 -3.1(3) . . . . ?
B1 C1 C5 C4 174.8(3) . . . . ?
Mn1 C1 C5 C4 -60.7(2) . . . . ?
C2 C1 C5 Mn1 57.5(2) . . . . ?
B1 C1 C5 Mn1 -124.6(3) . . . . ?
C10 N1 C9 N2 -0.4(3) . . . . ?
C12 N1 C9 N2 -171.1(3) . . . . ?
C10 N1 C9 B1 -179.5(3) . . . . ?
C12 N1 C9 B1 9.7(5) . . . . ?
C11 N2 C9 N1 -0.2(3) . . . . ?
C15 N2 C9 N1 -179.0(2) . . . . ?
C11 N2 C9 B1 178.9(3) . . . . ?
C15 N2 C9 B1 0.2(4) . . . . ?
C1 B1 C9 N1 -120.8(3) . . . . ?
B1 B1 C9 N1 63.7(5) 12 . . . ?
C1 B1 C9 N2 60.3(3) . . . . ?
B1 B1 C9 N2 -115.3(4) 12 . . . ?
C9 N1 C10 C11 0.9(4) . . . . ?
C12 N1 C10 C11 171.7(3) . . . . ?
N1 C10 C11 N2 -1.0(4) . . . . ?
C9 N2 C11 C10 0.8(4) . . . . ?
C15 N2 C11 C10 179.6(3) . . . . ?
C9 N1 C12 C14 -142.7(3) . . . . ?
C10 N1 C12 C14 47.8(4) . . . . ?
C9 N1 C12 C13 91.6(3) . . . . ?
C10 N1 C12 C13 -77.9(4) . . . . ?
C9 N2 C15 C16 109.6(3) . . . . ?
C11 N2 C15 C16 -69.0(4) . . . . ?
C9 N2 C15 C17 -126.0(3) . . . . ?
C11 N2 C15 C17 55.4(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C6_11 C1_11 C2_11 C3_11 0.0 . . . . ?
C1_11 C2_11 C3_11 C4_11 0.0 . . . . ?
C2_11 C3_11 C4_11 C5_11 0.0 . . . . ?
C3_11 C4_11 C5_11 C6_11 0.0 . . . . ?
C4_11 C5_11 C6_11 C1_11 0.0 . . . . ?
C2_11 C1_11 C6_11 C5_11 0.0 . . . . ?
C6_12 C1_12 C2_12 C3_12 0.0 . . . . ?
C1_12 C2_12 C3_12 C4_12 0.0 . . . . ?
C2_12 C3_12 C4_12 C5_12 0.0 . . . . ?
C3_12 C4_12 C5_12 C6_12 0.0 . . . . ?
C4_12 C5_12 C6_12 C1_12 0.0 . . . . ?
C2_12 C1_12 C6_12 C5_12 0.0 . . . . ?
C6_13 C1_13 C2_13 C3_13 0.0 . . . . ?
C1_13 C2_13 C3_13 C4_13 0.0 . . . . ?
C2_13 C3_13 C4_13 C5_13 0.0 . . . . ?
C3_13 C4_13 C5_13 C6_13 0.0 . . . . ?
C4_13 C5_13 C6_13 C1_13 0.0 . . . . ?
C2_13 C1_13 C6_13 C5_13 0.0 . . . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.062


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2033097'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         11 Report
RESPONSE: reflection affected by beamstop
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (IiPr)2BCym
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 B Mn N4 O3'
_chemical_formula_sum            'C26 H36 B Mn N4 O3'
_chemical_formula_weight         518.34

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'
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   12.207(7)
_cell_length_b                   12.655(7)
_cell_length_c                   18.576(9)
_cell_angle_alpha                88.111(8)
_cell_angle_beta                 71.902(8)
_cell_angle_gamma                78.154(7)
_cell_volume                     2668(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    108(2)
_cell_measurement_reflns_used    9097
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.41


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5143
_exptl_absorpt_correction_T_max  0.7454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.1290
0.00 1.00 -1.00 0.1860
0.00 0.00 -1.00 0.1010
0.00 0.00 1.00 0.0610
-1.00 1.00 0.00 0.1300
1.00 0.00 0.00 0.0440
-1.00 0.00 0.00 0.0390
1.00 1.00 1.00 0.1090
-1.00 -1.00 -1.00 0.1430
-1.00 0.00 -1.00 0.0920
1.00 0.00 1.00 0.0030

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      108(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            64968
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.1150
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10498
_reflns_number_gt                7873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains two distinct molecules of the borylene, 
one of which presents a twofold rotational disorder in the iPr group C21 > C23,
modelled with FVAR in a 78:22 ratio and ADPs restrained with ISOR.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+6.2418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10497
_refine_ls_number_parameters     671
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1_1 N 0.1381(3) 0.4081(2) 0.79377(16) 0.0225(7) Uani 1 1 d . . . . .
Mn1_1 Mn -0.27344(5) 0.26059(4) 0.90959(3) 0.02115(15) Uani 1 1 d . . . . .
O1_1 O -0.1834(3) 0.1988(2) 0.74683(15) 0.0372(7) Uani 1 1 d . . . . .
B1_1 B 0.0594(4) 0.2322(3) 0.8490(2) 0.0209(8) Uani 1 1 d . . . . .
C1_1 C -0.0634(3) 0.2694(3) 0.8984(2) 0.0218(8) Uani 1 1 d . . . . .
N2_1 N 0.1709(3) 0.2801(2) 0.71026(16) 0.0220(6) Uani 1 1 d . . . . .
O2_1 O -0.3675(3) 0.0643(2) 0.95930(16) 0.0355(7) Uani 1 1 d . . . . .
C2_1 C -0.1326(3) 0.2187(3) 0.96297(19) 0.0215(7) Uani 1 1 d . . . . .
H2_1 H -0.114190 0.144678 0.974329 0.026 Uiso 1 1 calc R U . . .
C3_1 C -0.2323(3) 0.2953(3) 1.0071(2) 0.0239(8) Uani 1 1 d . . . . .
H3_1 H -0.282622 0.285394 1.056239 0.029 Uiso 1 1 calc R U . . .
N3_1 N 0.2470(3) 0.1016(3) 0.86354(18) 0.0261(7) Uani 1 1 d . . . . .
O3_1 O -0.5108(2) 0.3891(2) 0.92376(17) 0.0361(7) Uani 1 1 d . . . . .
N4_1 N 0.1081(3) 0.0204(2) 0.86171(17) 0.0231(7) Uani 1 1 d . . . . .
C5_1 C -0.1492(3) 0.3687(3) 0.8945(2) 0.0236(8) Uani 1 1 d . . . . .
H5_1 H -0.142864 0.412762 0.851547 0.028 Uiso 1 1 calc R U . . .
C6_1 C -0.2191(3) 0.2222(3) 0.8114(2) 0.0264(8) Uani 1 1 d . . . . .
C7_1 C -0.3315(3) 0.1430(3) 0.9393(2) 0.0271(9) Uani 1 1 d . . . . .
C8_1 C -0.4169(4) 0.3389(3) 0.9161(2) 0.0284(9) Uani 1 1 d . . . . .
C9_1 C 0.1206(3) 0.3064(3) 0.7862(2) 0.0211(7) Uani 1 1 d . . . . .
C10_1 C 0.2003(3) 0.4421(3) 0.7244(2) 0.0261(8) Uani 1 1 d . . . . .
H10_1 H 0.224095 0.509484 0.715005 0.031 Uiso 1 1 calc R U . . .
C11_1 C 0.2209(3) 0.3634(3) 0.6729(2) 0.0254(8) Uani 1 1 d . . . . .
H11_1 H 0.262235 0.364354 0.620322 0.031 Uiso 1 1 calc R U . . .
C12_1 C 0.1128(4) 0.4658(3) 0.8666(2) 0.0291(9) Uani 1 1 d . . . . .
H12_1 H 0.076767 0.419452 0.908219 0.035 Uiso 1 1 calc R U . . .
C13_1 C 0.0271(4) 0.5722(4) 0.8729(3) 0.0397(10) Uani 1 1 d . . . . .
H13A_1 H 0.007432 0.604969 0.923563 0.059 Uiso 1 1 calc R U . . .
H13B_1 H -0.044799 0.559917 0.864488 0.059 Uiso 1 1 calc R U . . .
H13C_1 H 0.062861 0.620734 0.834724 0.059 Uiso 1 1 calc R U . . .
C14_1 C 0.2268(4) 0.4844(4) 0.8772(3) 0.0420(11) Uani 1 1 d . . . . .
H14A_1 H 0.210245 0.513548 0.928613 0.063 Uiso 1 1 calc R U . . .
H14B_1 H 0.259209 0.535908 0.840248 0.063 Uiso 1 1 calc R U . . .
H14C_1 H 0.283996 0.415753 0.869652 0.063 Uiso 1 1 calc R U . . .
C15_1 C 0.1657(3) 0.1797(3) 0.6748(2) 0.0263(8) Uani 1 1 d . . . . .
H15_1 H 0.101760 0.148511 0.711040 0.032 Uiso 1 1 calc R U . . .
C16_1 C 0.2805(4) 0.0969(3) 0.6616(2) 0.0312(9) Uani 1 1 d . . . . .
H16A_1 H 0.274010 0.030120 0.639468 0.047 Uiso 1 1 calc R U . . .
H16B_1 H 0.296072 0.081728 0.709953 0.047 Uiso 1 1 calc R U . . .
H16C_1 H 0.345241 0.125718 0.626792 0.047 Uiso 1 1 calc R U . . .
C17_1 C 0.1339(4) 0.2015(4) 0.6016(2) 0.0366(10) Uani 1 1 d . . . . .
H17A_1 H 0.121386 0.134865 0.582916 0.055 Uiso 1 1 calc R U . . .
H17B_1 H 0.198254 0.226402 0.563453 0.055 Uiso 1 1 calc R U . . .
H17C_1 H 0.061684 0.257182 0.611601 0.055 Uiso 1 1 calc R U . . .
C18_1 C 0.1354(3) 0.1203(3) 0.85748(19) 0.0204(7) Uani 1 1 d . . . . .
C19_1 C 0.2876(4) -0.0072(3) 0.8698(2) 0.0321(9) Uani 1 1 d . . . . .
H19_1 H 0.362507 -0.040126 0.874054 0.039 Uiso 1 1 calc R U . . .
C20_1 C 0.2017(4) -0.0583(3) 0.8689(2) 0.0305(9) Uani 1 1 d . . . . .
H20_1 H 0.204462 -0.133759 0.872376 0.037 Uiso 1 1 calc R U . . .
C21_31 C 0.3082(13) 0.1896(11) 0.8751(9) 0.025(3) Uani 0.78(3) 1 d . U P A 1
H21_31 H 0.253188 0.260859 0.877824 0.030 Uiso 0.78(3) 1 calc R U P A 1
C22_31 C 0.3335(12) 0.1746(10) 0.9494(5) 0.049(3) Uani 0.78(3) 1 d . U P A 1
H22A_31 H 0.371435 0.232171 0.957731 0.074 Uiso 0.78(3) 1 calc R U P A 1
H22B_31 H 0.385938 0.104321 0.948381 0.074 Uiso 0.78(3) 1 calc R U P A 1
H22C_31 H 0.259557 0.177406 0.990611 0.074 Uiso 0.78(3) 1 calc R U P A 1
C23_31 C 0.4174(8) 0.1887(9) 0.8076(5) 0.043(2) Uani 0.78(3) 1 d . U P A 1
H23A_31 H 0.452944 0.249630 0.812867 0.065 Uiso 0.78(3) 1 calc R U P A 1
H23B_31 H 0.395583 0.195103 0.760890 0.065 Uiso 0.78(3) 1 calc R U P A 1
H23C_31 H 0.474220 0.120855 0.805435 0.065 Uiso 0.78(3) 1 calc R U P A 1
C21_32 C 0.304(4) 0.173(4) 0.871(3) 0.015(9) Uani 0.22(3) 1 d . U P A -1
H21_32 H 0.271055 0.239429 0.847492 0.018 Uiso 0.22(3) 1 calc R U P A -1
C22_32 C 0.285(3) 0.211(3) 0.9562(15) 0.034(7) Uani 0.22(3) 1 d . U P A -1
H22A_32 H 0.201010 0.222280 0.984819 0.051 Uiso 0.22(3) 1 calc R U P A -1
H22B_32 H 0.312894 0.277843 0.956192 0.051 Uiso 0.22(3) 1 calc R U P A -1
H22C_32 H 0.329204 0.154217 0.979819 0.051 Uiso 0.22(3) 1 calc R U P A -1
C23_32 C 0.436(2) 0.151(3) 0.8291(18) 0.034(7) Uani 0.22(3) 1 d . U P A -1
H23A_32 H 0.464036 0.072859 0.817384 0.051 Uiso 0.22(3) 1 calc R U P A -1
H23B_32 H 0.477698 0.173995 0.860964 0.051 Uiso 0.22(3) 1 calc R U P A -1
H23C_32 H 0.450787 0.189958 0.781861 0.051 Uiso 0.22(3) 1 calc R U P A -1
C24 C 0.0024(3) -0.0038(3) 0.8491(2) 0.0247(8) Uani 1 1 d . . . . .
H24 H -0.053542 0.066043 0.849000 0.030 Uiso 1 1 calc R U . . .
C25 C 0.0345(4) -0.0615(3) 0.7725(2) 0.0327(9) Uani 1 1 d . . . . .
H25A H -0.037496 -0.070319 0.762607 0.049 Uiso 1 1 calc R U . . .
H25B H 0.084497 -0.132688 0.772874 0.049 Uiso 1 1 calc R U . . .
H25C H 0.077126 -0.018714 0.732767 0.049 Uiso 1 1 calc R U . . .
C26 C -0.0590(4) -0.0715(3) 0.9132(2) 0.0330(9) Uani 1 1 d . . . . .
H26A H -0.132873 -0.081153 0.906433 0.049 Uiso 1 1 calc R U . . .
H26B H -0.075860 -0.034337 0.962091 0.049 Uiso 1 1 calc R U . . .
H26C H -0.007482 -0.142323 0.912074 0.049 Uiso 1 1 calc R U . . .
C4 C -0.2419(3) 0.3889(3) 0.9636(2) 0.0247(8) Uani 1 1 d . . . . .
H4 H -0.300035 0.453421 0.978252 0.030 Uiso 1 1 calc R U . . .
B1_2 B 0.6847(4) 0.7312(3) 0.6437(2) 0.0210(8) Uani 1 1 d . . . . .
Mn1_2 Mn 0.39990(5) 0.74945(4) 0.59711(3) 0.02146(15) Uani 1 1 d . . . . .
O1_2 O 0.3417(3) 0.7216(3) 0.76252(16) 0.0441(8) Uani 1 1 d . . . . .
N1_2 N 0.8782(3) 0.5949(3) 0.64246(17) 0.0246(7) Uani 1 1 d . . . . .
C2_2 C 0.5218(3) 0.8575(3) 0.5946(2) 0.0231(8) Uani 1 1 d . . . . .
H2_2 H 0.493954 0.912622 0.633273 0.028 Uiso 1 1 calc R U . . .
N2_2 N 0.7299(3) 0.5179(2) 0.65805(17) 0.0226(7) Uani 1 1 d . . . . .
O3_2 O 0.3426(3) 0.5402(2) 0.57541(16) 0.0374(7) Uani 1 1 d . . . . .
C3_2 C 0.4875(3) 0.8609(3) 0.5280(2) 0.0241(8) Uani 1 1 d . . . . .
H3_2 H 0.444623 0.921867 0.510289 0.029 Uiso 1 1 calc R U . . .
N3_2 N 0.7094(3) 0.9199(2) 0.68928(16) 0.0223(6) Uani 1 1 d . . . . .
O2_2 O 0.1743(2) 0.8769(2) 0.58641(17) 0.0368(7) Uani 1 1 d . . . . .
C4_2 C 0.5290(3) 0.7561(3) 0.4929(2) 0.0236(8) Uani 1 1 d . . . . .
H4_2 H 0.518746 0.733653 0.447558 0.028 Uiso 1 1 calc R U . . .
N4_2 N 0.6723(3) 0.8032(3) 0.77705(17) 0.0241(7) Uani 1 1 d . . . . .
C5_2 C 0.5892(3) 0.6908(3) 0.53871(19) 0.0223(8) Uani 1 1 d . . . . .
H5_2 H 0.614630 0.614509 0.533041 0.027 Uiso 1 1 calc R U . . .
C6_2 C 0.3646(3) 0.7340(3) 0.6977(2) 0.0273(8) Uani 1 1 d . . . . .
C7_2 C 0.2623(3) 0.8266(3) 0.5923(2) 0.0275(8) Uani 1 1 d . . . . .
C8_2 C 0.3629(3) 0.6256(3) 0.5833(2) 0.0272(8) Uani 1 1 d . . . . .
C9_2 C 0.7612(3) 0.6158(3) 0.64629(19) 0.0202(7) Uani 1 1 d . . . . .
C10_2 C 0.9152(4) 0.4872(3) 0.6538(2) 0.0297(9) Uani 1 1 d . . . . .
H10_2 H 0.991695 0.453361 0.654813 0.036 Uiso 1 1 calc R U . . .
C11_2 C 0.8241(4) 0.4382(3) 0.6632(2) 0.0304(9) Uani 1 1 d . . . . .
H11_2 H 0.824010 0.363797 0.671700 0.036 Uiso 1 1 calc R U . . .
C12_2 C 0.9554(3) 0.6731(3) 0.6187(2) 0.0263(8) Uani 1 1 d . . . . .
H12_2 H 0.908516 0.740130 0.604267 0.032 Uiso 1 1 calc R U . . .
C13_2 C 1.0586(4) 0.6300(4) 0.5490(2) 0.0404(11) Uani 1 1 d . . . . .
H13A_2 H 1.107292 0.684331 0.532695 0.061 Uiso 1 1 calc R U . . .
H13B_2 H 1.029011 0.614011 0.508100 0.061 Uiso 1 1 calc R U . . .
H13C_2 H 1.106068 0.563831 0.561415 0.061 Uiso 1 1 calc R U . . .
C14_2 C 0.9951(4) 0.7031(4) 0.6831(2) 0.0377(10) Uani 1 1 d . . . . .
H14A_2 H 1.046580 0.755129 0.665885 0.057 Uiso 1 1 calc R U . . .
H14B_2 H 1.038404 0.638193 0.700003 0.057 Uiso 1 1 calc R U . . .
H14C_2 H 0.926244 0.735619 0.725315 0.057 Uiso 1 1 calc R U . . .
C15_2 C 0.6106(3) 0.4979(3) 0.6701(2) 0.0261(8) Uani 1 1 d . . . . .
H15_2 H 0.558856 0.566707 0.662393 0.031 Uiso 1 1 calc R U . . .
C16_2 C 0.5591(4) 0.4623(4) 0.7510(2) 0.0362(10) Uani 1 1 d . . . . .
H16A_2 H 0.479348 0.451090 0.758314 0.054 Uiso 1 1 calc R U . . .
H16B_2 H 0.556246 0.518390 0.787051 0.054 Uiso 1 1 calc R U . . .
H16C_2 H 0.608805 0.394744 0.759320 0.054 Uiso 1 1 calc R U . . .
C17_2 C 0.6139(4) 0.4133(4) 0.6133(3) 0.0402(10) Uani 1 1 d . . . . .
H17A_2 H 0.533384 0.406854 0.617953 0.060 Uiso 1 1 calc R U . . .
H17B_2 H 0.658237 0.343564 0.623255 0.060 Uiso 1 1 calc R U . . .
H17C_2 H 0.652320 0.434616 0.561931 0.060 Uiso 1 1 calc R U . . .
C18_2 C 0.6879(3) 0.8181(3) 0.70073(19) 0.0203(7) Uani 1 1 d . . . . .
C19_2 C 0.7074(4) 0.9667(3) 0.7562(2) 0.0291(9) Uani 1 1 d . . . . .
H19_2 H 0.719952 1.036984 0.762476 0.035 Uiso 1 1 calc R U . . .
C20_2 C 0.6845(3) 0.8940(3) 0.8106(2) 0.0270(8) Uani 1 1 d . . . . .
H20_2 H 0.677972 0.903429 0.862408 0.032 Uiso 1 1 calc R U . . .
C21_2 C 0.7409(3) 0.9724(3) 0.6155(2) 0.0250(8) Uani 1 1 d . . . . .
H21_2 H 0.731164 0.925670 0.576504 0.030 Uiso 1 1 calc R U . . .
C22_2 C 0.6597(4) 1.0817(3) 0.6192(2) 0.0306(9) Uani 1 1 d . . . . .
H22A_2 H 0.679257 1.113826 0.569270 0.046 Uiso 1 1 calc R U . . .
H22B_2 H 0.669379 1.129244 0.656381 0.046 Uiso 1 1 calc R U . . .
H22C_2 H 0.577827 1.072628 0.634387 0.046 Uiso 1 1 calc R U . . .
C23_2 C 0.8700(4) 0.9839(4) 0.5919(2) 0.0348(10) Uani 1 1 d . . . . .
H23A_2 H 0.890190 1.016962 0.542279 0.052 Uiso 1 1 calc R U . . .
H23B_2 H 0.921028 0.912357 0.588743 0.052 Uiso 1 1 calc R U . . .
H23C_2 H 0.881147 1.029634 0.629488 0.052 Uiso 1 1 calc R U . . .
C24_2 C 0.6334(3) 0.7093(3) 0.8179(2) 0.0272(8) Uani 1 1 d . . . . .
H24_2 H 0.615590 0.663812 0.781717 0.033 Uiso 1 1 calc R U . . .
C25_2 C 0.7299(4) 0.6409(4) 0.8444(3) 0.0513(14) Uani 1 1 d . . . . .
H25A_2 H 0.701440 0.579452 0.871834 0.077 Uiso 1 1 calc R U . . .
H25B_2 H 0.752037 0.684671 0.878135 0.077 Uiso 1 1 calc R U . . .
H25C_2 H 0.798691 0.614424 0.800494 0.077 Uiso 1 1 calc R U . . .
C26_2 C 0.5215(4) 0.7446(4) 0.8829(2) 0.0372(10) Uani 1 1 d . . . . .
H26A_2 H 0.498005 0.681028 0.909994 0.056 Uiso 1 1 calc R U . . .
H26B_2 H 0.458812 0.782303 0.863179 0.056 Uiso 1 1 calc R U . . .
H26C_2 H 0.535013 0.793298 0.917760 0.056 Uiso 1 1 calc R U . . .
C1_2 C 0.6063(3) 0.7570(3) 0.59515(19) 0.0211(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1_1 C9_1 1.366(5) . ?
N1_1 C10_1 1.383(5) . ?
N1_1 C12_1 1.473(5) . ?
Mn1_1 C7_1 1.777(4) . ?
Mn1_1 C6_1 1.783(4) . ?
Mn1_1 C8_1 1.796(4) . ?
Mn1_1 C4 2.096(4) . ?
Mn1_1 C3_1 2.105(4) . ?
Mn1_1 C5_1 2.194(4) . ?
Mn1_1 C2_1 2.206(4) . ?
Mn1_1 C1_1 2.533(4) . ?
O1_1 C6_1 1.166(5) . ?
B1_1 C1_1 1.482(5) . ?
B1_1 C18_1 1.558(6) . ?
B1_1 C9_1 1.574(5) . ?
C1_1 C2_1 1.452(5) . ?
C1_1 C5_1 1.477(5) . ?
N2_1 C9_1 1.373(5) . ?
N2_1 C11_1 1.385(5) . ?
N2_1 C15_1 1.472(5) . ?
O2_1 C7_1 1.173(5) . ?
C2_1 C3_1 1.428(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4 1.417(5) . ?
C3_1 H3_1 0.9500 . ?
N3_1 C21_32 1.29(5) . ?
N3_1 C18_1 1.373(5) . ?
N3_1 C19_1 1.379(5) . ?
N3_1 C21_31 1.517(14) . ?
O3_1 C8_1 1.160(5) . ?
N4_1 C18_1 1.366(5) . ?
N4_1 C20_1 1.390(5) . ?
N4_1 C24 1.474(5) . ?
C5_1 C4 1.412(5) . ?
C5_1 H5_1 0.9500 . ?
C10_1 C11_1 1.334(6) . ?
C10_1 H10_1 0.9500 . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.509(6) . ?
C12_1 C14_1 1.530(6) . ?
C12_1 H12_1 1.0000 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 C16_1 1.524(5) . ?
C15_1 C17_1 1.528(5) . ?
C15_1 H15_1 1.0000 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C19_1 C20_1 1.344(6) . ?
C19_1 H19_1 0.9500 . ?
C20_1 H20_1 0.9500 . ?
C21_31 C22_32 1.47(3) . ?
C21_31 C22_31 1.503(17) . ?
C21_31 C23_32 1.51(3) . ?
C21_31 C23_31 1.519(16) . ?
C21_31 H21_31 1.0000 . ?
C22_31 C22_32 0.65(3) . ?
C22_31 C21_32 1.60(5) . ?
C22_31 H22A_31 0.9800 . ?
C22_31 H22B_31 0.9800 . ?
C22_31 H22C_31 0.9800 . ?
C23_31 C23_32 0.67(3) . ?
C23_31 C21_32 1.55(5) . ?
C23_31 H23A_31 0.9800 . ?
C23_31 H23B_31 0.9800 . ?
C23_31 H23C_31 0.9800 . ?
C21_32 C23_32 1.52(5) . ?
C21_32 C22_32 1.60(5) . ?
C21_32 H21_32 1.0000 . ?
C22_32 H22A_32 0.9800 . ?
C22_32 H22B_32 0.9800 . ?
C22_32 H22C_32 0.9800 . ?
C23_32 H23A_32 0.9800 . ?
C23_32 H23B_32 0.9800 . ?
C23_32 H23C_32 0.9800 . ?
C24 C25 1.521(5) . ?
C24 C26 1.535(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C4 H4 0.9500 . ?
B1_2 C1_2 1.491(5) . ?
B1_2 C18_2 1.567(5) . ?
B1_2 C9_2 1.572(5) . ?
Mn1_2 C8_2 1.766(4) . ?
Mn1_2 C7_2 1.787(4) . ?
Mn1_2 C6_2 1.795(4) . ?
Mn1_2 C4_2 2.094(4) . ?
Mn1_2 C3_2 2.103(4) . ?
Mn1_2 C5_2 2.205(4) . ?
Mn1_2 C2_2 2.208(4) . ?
Mn1_2 C1_2 2.530(4) . ?
O1_2 C6_2 1.162(5) . ?
N1_2 C10_2 1.377(5) . ?
N1_2 C9_2 1.378(5) . ?
N1_2 C12_2 1.469(5) . ?
C2_2 C3_2 1.420(5) . ?
C2_2 C1_2 1.466(5) . ?
C2_2 H2_2 0.9500 . ?
N2_2 C9_2 1.361(5) . ?
N2_2 C11_2 1.390(5) . ?
N2_2 C15_2 1.477(5) . ?
O3_2 C8_2 1.180(5) . ?
C3_2 C4_2 1.420(5) . ?
C3_2 H3_2 0.9500 . ?
N3_2 C18_2 1.363(5) . ?
N3_2 C19_2 1.385(5) . ?
N3_2 C21_2 1.479(5) . ?
O2_2 C7_2 1.166(5) . ?
C4_2 C5_2 1.428(5) . ?
C4_2 H4_2 0.9500 . ?
N4_2 C20_2 1.381(5) . ?
N4_2 C18_2 1.382(4) . ?
N4_2 C24_2 1.469(5) . ?
C5_2 C1_2 1.452(5) . ?
C5_2 H5_2 0.9500 . ?
C10_2 C11_2 1.344(6) . ?
C10_2 H10_2 0.9500 . ?
C11_2 H11_2 0.9500 . ?
C12_2 C14_2 1.511(6) . ?
C12_2 C13_2 1.520(6) . ?
C12_2 H12_2 1.0000 . ?
C13_2 H13A_2 0.9800 . ?
C13_2 H13B_2 0.9800 . ?
C13_2 H13C_2 0.9800 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 C17_2 1.514(6) . ?
C15_2 C16_2 1.529(5) . ?
C15_2 H15_2 1.0000 . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C19_2 C20_2 1.348(6) . ?
C19_2 H19_2 0.9500 . ?
C20_2 H20_2 0.9500 . ?
C21_2 C22_2 1.517(6) . ?
C21_2 C23_2 1.535(5) . ?
C21_2 H21_2 1.0000 . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
C23_2 H23A_2 0.9800 . ?
C23_2 H23B_2 0.9800 . ?
C23_2 H23C_2 0.9800 . ?
C24_2 C26_2 1.512(5) . ?
C24_2 C25_2 1.514(6) . ?
C24_2 H24_2 1.0000 . ?
C25_2 H25A_2 0.9800 . ?
C25_2 H25B_2 0.9800 . ?
C25_2 H25C_2 0.9800 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?

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
C9_1 N1_1 C10_1 110.1(3) . . ?
C9_1 N1_1 C12_1 124.9(3) . . ?
C10_1 N1_1 C12_1 124.3(3) . . ?
C7_1 Mn1_1 C6_1 95.23(17) . . ?
C7_1 Mn1_1 C8_1 91.64(18) . . ?
C6_1 Mn1_1 C8_1 100.73(17) . . ?
C7_1 Mn1_1 C4 135.66(16) . . ?
C6_1 Mn1_1 C4 128.10(16) . . ?
C8_1 Mn1_1 C4 89.13(17) . . ?
C7_1 Mn1_1 C3_1 99.56(16) . . ?
C6_1 Mn1_1 C3_1 146.83(16) . . ?
C8_1 Mn1_1 C3_1 108.30(16) . . ?
C4 Mn1_1 C3_1 39.41(15) . . ?
C7_1 Mn1_1 C5_1 156.24(16) . . ?
C6_1 Mn1_1 C5_1 91.57(16) . . ?
C8_1 Mn1_1 C5_1 109.44(17) . . ?
C4 Mn1_1 C5_1 38.35(14) . . ?
C3_1 Mn1_1 C5_1 64.08(14) . . ?
C7_1 Mn1_1 C2_1 94.56(16) . . ?
C6_1 Mn1_1 C2_1 111.00(16) . . ?
C8_1 Mn1_1 C2_1 146.89(16) . . ?
C4 Mn1_1 C2_1 64.14(14) . . ?
C3_1 Mn1_1 C2_1 38.60(13) . . ?
C5_1 Mn1_1 C2_1 61.80(14) . . ?
C7_1 Mn1_1 C1_1 122.24(15) . . ?
C6_1 Mn1_1 C1_1 86.38(15) . . ?
C8_1 Mn1_1 C1_1 144.84(16) . . ?
C4 Mn1_1 C1_1 60.78(13) . . ?
C3_1 Mn1_1 C1_1 60.62(13) . . ?
C5_1 Mn1_1 C1_1 35.50(13) . . ?
C2_1 Mn1_1 C1_1 34.83(12) . . ?
C1_1 B1_1 C18_1 122.4(3) . . ?
C1_1 B1_1 C9_1 120.9(3) . . ?
C18_1 B1_1 C9_1 116.6(3) . . ?
C2_1 C1_1 C5_1 101.0(3) . . ?
C2_1 C1_1 B1_1 129.9(3) . . ?
C5_1 C1_1 B1_1 129.1(3) . . ?
C2_1 C1_1 Mn1_1 60.21(19) . . ?
C5_1 C1_1 Mn1_1 59.65(19) . . ?
B1_1 C1_1 Mn1_1 141.6(3) . . ?
C9_1 N2_1 C11_1 110.1(3) . . ?
C9_1 N2_1 C15_1 123.8(3) . . ?
C11_1 N2_1 C15_1 126.0(3) . . ?
C3_1 C2_1 C1_1 110.7(3) . . ?
C3_1 C2_1 Mn1_1 66.9(2) . . ?
C1_1 C2_1 Mn1_1 85.0(2) . . ?
C3_1 C2_1 H2_1 124.6 . . ?
C1_1 C2_1 H2_1 124.6 . . ?
Mn1_1 C2_1 H2_1 115.0 . . ?
C4 C3_1 C2_1 107.0(3) . . ?
C4 C3_1 Mn1_1 69.9(2) . . ?
C2_1 C3_1 Mn1_1 74.5(2) . . ?
C4 C3_1 H3_1 126.5 . . ?
C2_1 C3_1 H3_1 126.5 . . ?
Mn1_1 C3_1 H3_1 120.8 . . ?
C21_32 N3_1 C18_1 127(2) . . ?
C21_32 N3_1 C19_1 122(2) . . ?
C18_1 N3_1 C19_1 110.6(3) . . ?
C21_32 N3_1 C21_31 3(3) . . ?
C18_1 N3_1 C21_31 124.2(6) . . ?
C19_1 N3_1 C21_31 124.4(6) . . ?
C18_1 N4_1 C20_1 110.5(3) . . ?
C18_1 N4_1 C24 125.1(3) . . ?
C20_1 N4_1 C24 123.8(3) . . ?
C4 C5_1 C1_1 110.4(3) . . ?
C4 C5_1 Mn1_1 67.1(2) . . ?
C1_1 C5_1 Mn1_1 84.9(2) . . ?
C4 C5_1 H5_1 124.8 . . ?
C1_1 C5_1 H5_1 124.8 . . ?
Mn1_1 C5_1 H5_1 114.8 . . ?
O1_1 C6_1 Mn1_1 178.9(4) . . ?
O2_1 C7_1 Mn1_1 178.4(3) . . ?
O3_1 C8_1 Mn1_1 176.9(3) . . ?
N1_1 C9_1 N2_1 104.7(3) . . ?
N1_1 C9_1 B1_1 129.0(3) . . ?
N2_1 C9_1 B1_1 126.3(3) . . ?
C11_1 C10_1 N1_1 107.9(3) . . ?
C11_1 C10_1 H10_1 126.1 . . ?
N1_1 C10_1 H10_1 126.1 . . ?
C10_1 C11_1 N2_1 107.2(3) . . ?
C10_1 C11_1 H11_1 126.4 . . ?
N2_1 C11_1 H11_1 126.4 . . ?
N1_1 C12_1 C13_1 112.0(3) . . ?
N1_1 C12_1 C14_1 110.3(3) . . ?
C13_1 C12_1 C14_1 109.9(4) . . ?
N1_1 C12_1 H12_1 108.1 . . ?
C13_1 C12_1 H12_1 108.1 . . ?
C14_1 C12_1 H12_1 108.1 . . ?
C12_1 C13_1 H13A_1 109.5 . . ?
C12_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C12_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C12_1 C14_1 H14A_1 109.5 . . ?
C12_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C12_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
N2_1 C15_1 C16_1 111.0(3) . . ?
N2_1 C15_1 C17_1 111.5(3) . . ?
C16_1 C15_1 C17_1 111.5(3) . . ?
N2_1 C15_1 H15_1 107.6 . . ?
C16_1 C15_1 H15_1 107.6 . . ?
C17_1 C15_1 H15_1 107.6 . . ?
C15_1 C16_1 H16A_1 109.5 . . ?
C15_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
C15_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C15_1 C17_1 H17A_1 109.5 . . ?
C15_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
C15_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
N4_1 C18_1 N3_1 104.4(3) . . ?
N4_1 C18_1 B1_1 129.2(3) . . ?
N3_1 C18_1 B1_1 126.4(3) . . ?
C20_1 C19_1 N3_1 107.5(4) . . ?
C20_1 C19_1 H19_1 126.3 . . ?
N3_1 C19_1 H19_1 126.3 . . ?
C19_1 C20_1 N4_1 107.0(4) . . ?
C19_1 C20_1 H20_1 126.5 . . ?
N4_1 C20_1 H20_1 126.5 . . ?
C22_32 C21_31 C22_31 25.2(11) . . ?
C22_32 C21_31 C23_32 116.1(17) . . ?
C22_31 C21_31 C23_32 93.2(14) . . ?
C22_32 C21_31 N3_1 110.3(14) . . ?
C22_31 C21_31 N3_1 109.1(9) . . ?
C23_32 C21_31 N3_1 104.7(13) . . ?
C22_32 C21_31 C23_31 131.4(15) . . ?
C22_31 C21_31 C23_31 113.5(11) . . ?
C23_32 C21_31 C23_31 25.3(12) . . ?
N3_1 C21_31 C23_31 109.5(10) . . ?
C22_32 C21_31 H21_31 84.5 . . ?
C22_31 C21_31 H21_31 108.2 . . ?
C23_32 C21_31 H21_31 131.5 . . ?
N3_1 C21_31 H21_31 108.2 . . ?
C23_31 C21_31 H21_31 108.2 . . ?
C22_32 C22_31 C21_31 74(3) . . ?
C22_32 C22_31 C21_32 78(3) . . ?
C21_31 C22_31 C21_32 8(2) . . ?
C22_32 C22_31 H22A_31 87.6 . . ?
C21_31 C22_31 H22A_31 109.5 . . ?
C21_32 C22_31 H22A_31 117.0 . . ?
C22_32 C22_31 H22B_31 159.2 . . ?
C21_31 C22_31 H22B_31 109.5 . . ?
C21_32 C22_31 H22B_31 103.6 . . ?
H22A_31 C22_31 H22B_31 109.5 . . ?
C22_32 C22_31 H22C_31 51.7 . . ?
C21_31 C22_31 H22C_31 109.5 . . ?
C21_32 C22_31 H22C_31 107.5 . . ?
H22A_31 C22_31 H22C_31 109.5 . . ?
H22B_31 C22_31 H22C_31 109.5 . . ?
C23_32 C23_31 C21_31 77(2) . . ?
C23_32 C23_31 C21_32 75(3) . . ?
C21_31 C23_31 C21_32 9(2) . . ?
C23_32 C23_31 H23A_31 105.4 . . ?
C21_31 C23_31 H23A_31 109.5 . . ?
C21_32 C23_31 H23A_31 118.3 . . ?
C23_32 C23_31 H23B_31 139.3 . . ?
C21_31 C23_31 H23B_31 109.5 . . ?
C21_32 C23_31 H23B_31 105.2 . . ?
H23A_31 C23_31 H23B_31 109.5 . . ?
C23_32 C23_31 H23C_31 37.1 . . ?
C21_31 C23_31 H23C_31 109.5 . . ?
C21_32 C23_31 H23C_31 104.6 . . ?
H23A_31 C23_31 H23C_31 109.5 . . ?
H23B_31 C23_31 H23C_31 109.5 . . ?
N3_1 C21_32 C23_32 117(3) . . ?
N3_1 C21_32 C23_31 121(3) . . ?
C23_32 C21_32 C23_31 25.0(14) . . ?
N3_1 C21_32 C22_32 115(3) . . ?
C23_32 C21_32 C22_32 108(3) . . ?
C23_31 C21_32 C22_32 119(3) . . ?
N3_1 C21_32 C22_31 116(3) . . ?
C23_32 C21_32 C22_31 89(3) . . ?
C23_31 C21_32 C22_31 106(3) . . ?
C22_32 C21_32 C22_31 23.4(12) . . ?
N3_1 C21_32 H21_32 105.0 . . ?
C23_32 C21_32 H21_32 105.0 . . ?
C23_31 C21_32 H21_32 80.4 . . ?
C22_32 C21_32 H21_32 105.0 . . ?
C22_31 C21_32 H21_32 124.2 . . ?
C22_31 C22_32 C21_31 81(3) . . ?
C22_31 C22_32 C21_32 79(3) . . ?
C21_31 C22_32 C21_32 7(2) . . ?
C22_31 C22_32 H22A_32 141.6 . . ?
C21_31 C22_32 H22A_32 112.6 . . ?
C21_32 C22_32 H22A_32 109.5 . . ?
C22_31 C22_32 H22B_32 102.0 . . ?
C21_31 C22_32 H22B_32 102.1 . . ?
C21_32 C22_32 H22B_32 109.5 . . ?
H22A_32 C22_32 H22B_32 109.5 . . ?
C22_31 C22_32 H22C_32 37.0 . . ?
C21_31 C22_32 H22C_32 113.5 . . ?
C21_32 C22_32 H22C_32 109.5 . . ?
H22A_32 C22_32 H22C_32 109.5 . . ?
H22B_32 C22_32 H22C_32 109.5 . . ?
C23_31 C23_32 C21_31 78(3) . . ?
C23_31 C23_32 C21_32 80(3) . . ?
C21_31 C23_32 C21_32 9(2) . . ?
C23_31 C23_32 H23A_32 128.3 . . ?
C21_31 C23_32 H23A_32 117.8 . . ?
C21_32 C23_32 H23A_32 109.5 . . ?
C23_31 C23_32 H23B_32 114.5 . . ?
C21_31 C23_32 H23B_32 102.4 . . ?
C21_32 C23_32 H23B_32 109.5 . . ?
H23A_32 C23_32 H23B_32 109.5 . . ?
C23_31 C23_32 H23C_32 30.2 . . ?
C21_31 C23_32 H23C_32 107.9 . . ?
C21_32 C23_32 H23C_32 109.5 . . ?
H23A_32 C23_32 H23C_32 109.5 . . ?
H23B_32 C23_32 H23C_32 109.5 . . ?
N4_1 C24 C25 110.4(3) . . ?
N4_1 C24 C26 110.6(3) . . ?
C25 C24 C26 110.9(3) . . ?
N4_1 C24 H24 108.3 . . ?
C25 C24 H24 108.3 . . ?
C26 C24 H24 108.3 . . ?
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 . . ?
C5_1 C4 C3_1 107.6(3) . . ?
C5_1 C4 Mn1_1 74.6(2) . . ?
C3_1 C4 Mn1_1 70.6(2) . . ?
C5_1 C4 H4 126.2 . . ?
C3_1 C4 H4 126.2 . . ?
Mn1_1 C4 H4 120.4 . . ?
C1_2 B1_2 C18_2 120.8(3) . . ?
C1_2 B1_2 C9_2 123.6(3) . . ?
C18_2 B1_2 C9_2 115.5(3) . . ?
C8_2 Mn1_2 C7_2 92.85(18) . . ?
C8_2 Mn1_2 C6_2 92.61(17) . . ?
C7_2 Mn1_2 C6_2 99.96(17) . . ?
C8_2 Mn1_2 C4_2 99.61(16) . . ?
C7_2 Mn1_2 C4_2 108.73(16) . . ?
C6_2 Mn1_2 C4_2 148.02(17) . . ?
C8_2 Mn1_2 C3_2 136.41(16) . . ?
C7_2 Mn1_2 C3_2 89.71(16) . . ?
C6_2 Mn1_2 C3_2 129.71(17) . . ?
C4_2 Mn1_2 C3_2 39.54(15) . . ?
C8_2 Mn1_2 C5_2 93.63(16) . . ?
C7_2 Mn1_2 C5_2 147.43(15) . . ?
C6_2 Mn1_2 C5_2 111.58(16) . . ?
C4_2 Mn1_2 C5_2 38.69(14) . . ?
C3_2 Mn1_2 C5_2 64.16(14) . . ?
C8_2 Mn1_2 C2_2 154.93(16) . . ?
C7_2 Mn1_2 C2_2 110.08(17) . . ?
C6_2 Mn1_2 C2_2 93.20(16) . . ?
C4_2 Mn1_2 C2_2 64.17(14) . . ?
C3_2 Mn1_2 C2_2 38.38(14) . . ?
C5_2 Mn1_2 C2_2 61.61(14) . . ?
C8_2 Mn1_2 C1_2 120.87(15) . . ?
C7_2 Mn1_2 C1_2 145.24(16) . . ?
C6_2 Mn1_2 C1_2 87.57(15) . . ?
C4_2 Mn1_2 C1_2 60.79(13) . . ?
C3_2 Mn1_2 C1_2 60.73(13) . . ?
C5_2 Mn1_2 C1_2 34.87(12) . . ?
C2_2 Mn1_2 C1_2 35.23(12) . . ?
C10_2 N1_2 C9_2 110.1(3) . . ?
C10_2 N1_2 C12_2 125.1(3) . . ?
C9_2 N1_2 C12_2 124.3(3) . . ?
C3_2 C2_2 C1_2 110.4(3) . . ?
C3_2 C2_2 Mn1_2 66.8(2) . . ?
C1_2 C2_2 Mn1_2 84.5(2) . . ?
C3_2 C2_2 H2_2 124.8 . . ?
C1_2 C2_2 H2_2 124.8 . . ?
Mn1_2 C2_2 H2_2 115.4 . . ?
C9_2 N2_2 C11_2 110.9(3) . . ?
C9_2 N2_2 C15_2 125.6(3) . . ?
C11_2 N2_2 C15_2 123.3(3) . . ?
C4_2 C3_2 C2_2 107.3(3) . . ?
C4_2 C3_2 Mn1_2 69.9(2) . . ?
C2_2 C3_2 Mn1_2 74.8(2) . . ?
C4_2 C3_2 H3_2 126.4 . . ?
C2_2 C3_2 H3_2 126.4 . . ?
Mn1_2 C3_2 H3_2 120.7 . . ?
C18_2 N3_2 C19_2 110.7(3) . . ?
C18_2 N3_2 C21_2 126.1(3) . . ?
C19_2 N3_2 C21_2 123.0(3) . . ?
C3_2 C4_2 C5_2 107.0(3) . . ?
C3_2 C4_2 Mn1_2 70.6(2) . . ?
C5_2 C4_2 Mn1_2 74.8(2) . . ?
C3_2 C4_2 H4_2 126.5 . . ?
C5_2 C4_2 H4_2 126.5 . . ?
Mn1_2 C4_2 H4_2 120.0 . . ?
C20_2 N4_2 C18_2 110.4(3) . . ?
C20_2 N4_2 C24_2 124.9(3) . . ?
C18_2 N4_2 C24_2 124.2(3) . . ?
C4_2 C5_2 C1_2 110.7(3) . . ?
C4_2 C5_2 Mn1_2 66.5(2) . . ?
C1_2 C5_2 Mn1_2 84.9(2) . . ?
C4_2 C5_2 H5_2 124.6 . . ?
C1_2 C5_2 H5_2 124.6 . . ?
Mn1_2 C5_2 H5_2 115.4 . . ?
O1_2 C6_2 Mn1_2 178.4(4) . . ?
O2_2 C7_2 Mn1_2 177.6(3) . . ?
O3_2 C8_2 Mn1_2 176.7(3) . . ?
N2_2 C9_2 N1_2 104.5(3) . . ?
N2_2 C9_2 B1_2 130.4(3) . . ?
N1_2 C9_2 B1_2 125.0(3) . . ?
C11_2 C10_2 N1_2 108.0(3) . . ?
C11_2 C10_2 H10_2 126.0 . . ?
N1_2 C10_2 H10_2 126.0 . . ?
C10_2 C11_2 N2_2 106.5(3) . . ?
C10_2 C11_2 H11_2 126.7 . . ?
N2_2 C11_2 H11_2 126.7 . . ?
N1_2 C12_2 C14_2 111.0(3) . . ?
N1_2 C12_2 C13_2 110.6(3) . . ?
C14_2 C12_2 C13_2 112.1(3) . . ?
N1_2 C12_2 H12_2 107.6 . . ?
C14_2 C12_2 H12_2 107.6 . . ?
C13_2 C12_2 H12_2 107.6 . . ?
C12_2 C13_2 H13A_2 109.5 . . ?
C12_2 C13_2 H13B_2 109.5 . . ?
H13A_2 C13_2 H13B_2 109.5 . . ?
C12_2 C13_2 H13C_2 109.5 . . ?
H13A_2 C13_2 H13C_2 109.5 . . ?
H13B_2 C13_2 H13C_2 109.5 . . ?
C12_2 C14_2 H14A_2 109.5 . . ?
C12_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C12_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
N2_2 C15_2 C17_2 110.3(3) . . ?
N2_2 C15_2 C16_2 110.6(3) . . ?
C17_2 C15_2 C16_2 110.4(3) . . ?
N2_2 C15_2 H15_2 108.5 . . ?
C17_2 C15_2 H15_2 108.5 . . ?
C16_2 C15_2 H15_2 108.5 . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C15_2 C17_2 H17A_2 109.5 . . ?
C15_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C15_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
N3_2 C18_2 N4_2 104.3(3) . . ?
N3_2 C18_2 B1_2 130.7(3) . . ?
N4_2 C18_2 B1_2 125.0(3) . . ?
C20_2 C19_2 N3_2 107.3(3) . . ?
C20_2 C19_2 H19_2 126.3 . . ?
N3_2 C19_2 H19_2 126.3 . . ?
C19_2 C20_2 N4_2 107.2(3) . . ?
C19_2 C20_2 H20_2 126.4 . . ?
N4_2 C20_2 H20_2 126.4 . . ?
N3_2 C21_2 C22_2 110.5(3) . . ?
N3_2 C21_2 C23_2 110.4(3) . . ?
C22_2 C21_2 C23_2 110.8(3) . . ?
N3_2 C21_2 H21_2 108.3 . . ?
C22_2 C21_2 H21_2 108.3 . . ?
C23_2 C21_2 H21_2 108.3 . . ?
C21_2 C22_2 H22A_2 109.5 . . ?
C21_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
C21_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
C21_2 C23_2 H23A_2 109.5 . . ?
C21_2 C23_2 H23B_2 109.5 . . ?
H23A_2 C23_2 H23B_2 109.5 . . ?
C21_2 C23_2 H23C_2 109.5 . . ?
H23A_2 C23_2 H23C_2 109.5 . . ?
H23B_2 C23_2 H23C_2 109.5 . . ?
N4_2 C24_2 C26_2 110.8(3) . . ?
N4_2 C24_2 C25_2 111.2(3) . . ?
C26_2 C24_2 C25_2 111.7(3) . . ?
N4_2 C24_2 H24_2 107.7 . . ?
C26_2 C24_2 H24_2 107.7 . . ?
C25_2 C24_2 H24_2 107.7 . . ?
C24_2 C25_2 H25A_2 109.5 . . ?
C24_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
C24_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
C24_2 C26_2 H26A_2 109.5 . . ?
C24_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C24_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C5_2 C1_2 C2_2 101.5(3) . . ?
C5_2 C1_2 B1_2 130.5(3) . . ?
C2_2 C1_2 B1_2 128.0(3) . . ?
C5_2 C1_2 Mn1_2 60.23(19) . . ?
C2_2 C1_2 Mn1_2 60.30(19) . . ?
B1_2 C1_2 Mn1_2 140.1(3) . . ?

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
C18_1 B1_1 C1_1 C2_1 4.1(6) . . . . ?
C9_1 B1_1 C1_1 C2_1 -174.4(3) . . . . ?
C18_1 B1_1 C1_1 C5_1 -175.4(3) . . . . ?
C9_1 B1_1 C1_1 C5_1 6.2(6) . . . . ?
C18_1 B1_1 C1_1 Mn1_1 -86.6(5) . . . . ?
C9_1 B1_1 C1_1 Mn1_1 94.9(5) . . . . ?
C5_1 C1_1 C2_1 C3_1 -17.7(4) . . . . ?
B1_1 C1_1 C2_1 C3_1 162.7(4) . . . . ?
Mn1_1 C1_1 C2_1 C3_1 -62.9(2) . . . . ?
C5_1 C1_1 C2_1 Mn1_1 45.2(2) . . . . ?
B1_1 C1_1 C2_1 Mn1_1 -134.4(4) . . . . ?
C1_1 C2_1 C3_1 C4 11.9(4) . . . . ?
Mn1_1 C2_1 C3_1 C4 -62.8(2) . . . . ?
C1_1 C2_1 C3_1 Mn1_1 74.7(3) . . . . ?
C2_1 C1_1 C5_1 C4 17.7(4) . . . . ?
B1_1 C1_1 C5_1 C4 -162.8(4) . . . . ?
Mn1_1 C1_1 C5_1 C4 63.2(3) . . . . ?
C2_1 C1_1 C5_1 Mn1_1 -45.5(2) . . . . ?
B1_1 C1_1 C5_1 Mn1_1 134.0(4) . . . . ?
C10_1 N1_1 C9_1 N2_1 -1.5(4) . . . . ?
C12_1 N1_1 C9_1 N2_1 -171.8(3) . . . . ?
C10_1 N1_1 C9_1 B1_1 177.4(3) . . . . ?
C12_1 N1_1 C9_1 B1_1 7.0(6) . . . . ?
C11_1 N2_1 C9_1 N1_1 1.7(4) . . . . ?
C15_1 N2_1 C9_1 N1_1 -175.5(3) . . . . ?
C11_1 N2_1 C9_1 B1_1 -177.2(3) . . . . ?
C15_1 N2_1 C9_1 B1_1 5.6(5) . . . . ?
C1_1 B1_1 C9_1 N1_1 57.2(5) . . . . ?
C18_1 B1_1 C9_1 N1_1 -121.3(4) . . . . ?
C1_1 B1_1 C9_1 N2_1 -124.1(4) . . . . ?
C18_1 B1_1 C9_1 N2_1 57.3(5) . . . . ?
C9_1 N1_1 C10_1 C11_1 0.8(4) . . . . ?
C12_1 N1_1 C10_1 C11_1 171.2(3) . . . . ?
N1_1 C10_1 C11_1 N2_1 0.3(4) . . . . ?
C9_1 N2_1 C11_1 C10_1 -1.2(4) . . . . ?
C15_1 N2_1 C11_1 C10_1 175.9(3) . . . . ?
C9_1 N1_1 C12_1 C13_1 -122.4(4) . . . . ?
C10_1 N1_1 C12_1 C13_1 68.6(5) . . . . ?
C9_1 N1_1 C12_1 C14_1 114.8(4) . . . . ?
C10_1 N1_1 C12_1 C14_1 -54.2(5) . . . . ?
C9_1 N2_1 C15_1 C16_1 -100.7(4) . . . . ?
C11_1 N2_1 C15_1 C16_1 82.6(4) . . . . ?
C9_1 N2_1 C15_1 C17_1 134.4(4) . . . . ?
C11_1 N2_1 C15_1 C17_1 -42.4(5) . . . . ?
C20_1 N4_1 C18_1 N3_1 -1.0(4) . . . . ?
C24 N4_1 C18_1 N3_1 -172.5(3) . . . . ?
C20_1 N4_1 C18_1 B1_1 179.8(3) . . . . ?
C24 N4_1 C18_1 B1_1 8.4(6) . . . . ?
C21_32 N3_1 C18_1 N4_1 -172(3) . . . . ?
C19_1 N3_1 C18_1 N4_1 1.1(4) . . . . ?
C21_31 N3_1 C18_1 N4_1 -169.3(7) . . . . ?
C21_32 N3_1 C18_1 B1_1 7(3) . . . . ?
C19_1 N3_1 C18_1 B1_1 -179.7(3) . . . . ?
C21_31 N3_1 C18_1 B1_1 9.9(9) . . . . ?
C1_1 B1_1 C18_1 N4_1 50.0(5) . . . . ?
C9_1 B1_1 C18_1 N4_1 -131.5(4) . . . . ?
C1_1 B1_1 C18_1 N3_1 -129.0(4) . . . . ?
C9_1 B1_1 C18_1 N3_1 49.6(5) . . . . ?
C21_32 N3_1 C19_1 C20_1 172(3) . . . . ?
C18_1 N3_1 C19_1 C20_1 -0.8(5) . . . . ?
C21_31 N3_1 C19_1 C20_1 169.5(7) . . . . ?
N3_1 C19_1 C20_1 N4_1 0.2(4) . . . . ?
C18_1 N4_1 C20_1 C19_1 0.6(4) . . . . ?
C24 N4_1 C20_1 C19_1 172.2(3) . . . . ?
C21_32 N3_1 C21_31 C22_32 -126(48) . . . . ?
C18_1 N3_1 C21_31 C22_32 91.2(19) . . . . ?
C19_1 N3_1 C21_31 C22_32 -78(2) . . . . ?
C21_32 N3_1 C21_31 C22_31 -100(48) . . . . ?
C18_1 N3_1 C21_31 C22_31 117.9(10) . . . . ?
C19_1 N3_1 C21_31 C22_31 -51.1(14) . . . . ?
C21_32 N3_1 C21_31 C23_32 -1(47) . . . . ?
C18_1 N3_1 C21_31 C23_32 -143.3(16) . . . . ?
C19_1 N3_1 C21_31 C23_32 48(2) . . . . ?
C21_32 N3_1 C21_31 C23_31 25(47) . . . . ?
C18_1 N3_1 C21_31 C23_31 -117.2(9) . . . . ?
C19_1 N3_1 C21_31 C23_31 73.7(12) . . . . ?
C23_32 C21_31 C22_31 C22_32 156(3) . . . . ?
N3_1 C21_31 C22_31 C22_32 -97(3) . . . . ?
C23_31 C21_31 C22_31 C22_32 140(3) . . . . ?
C22_32 C21_31 C22_31 C21_32 116(17) . . . . ?
C23_32 C21_31 C22_31 C21_32 -88(17) . . . . ?
N3_1 C21_31 C22_31 C21_32 18(16) . . . . ?
C23_31 C21_31 C22_31 C21_32 -104(17) . . . . ?
C22_32 C21_31 C23_31 C23_32 60(4) . . . . ?
C22_31 C21_31 C23_31 C23_32 39(3) . . . . ?
N3_1 C21_31 C23_31 C23_32 -83(3) . . . . ?
C22_32 C21_31 C23_31 C21_32 136(16) . . . . ?
C22_31 C21_31 C23_31 C21_32 115(15) . . . . ?
C23_32 C21_31 C23_31 C21_32 76(15) . . . . ?
N3_1 C21_31 C23_31 C21_32 -7(14) . . . . ?
C18_1 N3_1 C21_32 C23_32 -142(3) . . . . ?
C19_1 N3_1 C21_32 C23_32 46(4) . . . . ?
C21_31 N3_1 C21_32 C23_32 179(100) . . . . ?
C18_1 N3_1 C21_32 C23_31 -114(3) . . . . ?
C19_1 N3_1 C21_32 C23_31 74(4) . . . . ?
C21_31 N3_1 C21_32 C23_31 -153(51) . . . . ?
C18_1 N3_1 C21_32 C22_32 89(4) . . . . ?
C19_1 N3_1 C21_32 C22_32 -83(4) . . . . ?
C21_31 N3_1 C21_32 C22_32 50(46) . . . . ?
C18_1 N3_1 C21_32 C22_31 115(3) . . . . ?
C19_1 N3_1 C21_32 C22_31 -57(4) . . . . ?
C21_31 N3_1 C21_32 C22_31 76(47) . . . . ?
C23_32 C23_31 C21_32 N3_1 -87(4) . . . . ?
C21_31 C23_31 C21_32 N3_1 170(18) . . . . ?
C21_31 C23_31 C21_32 C23_32 -102(15) . . . . ?
C23_32 C23_31 C21_32 C22_32 69(4) . . . . ?
C21_31 C23_31 C21_32 C22_32 -33(13) . . . . ?
C23_32 C23_31 C21_32 C22_31 48(3) . . . . ?
C21_31 C23_31 C21_32 C22_31 -54(14) . . . . ?
C22_32 C22_31 C21_32 N3_1 -94(4) . . . . ?
C21_31 C22_31 C21_32 N3_1 -157(19) . . . . ?
C22_32 C22_31 C21_32 C23_32 146(4) . . . . ?
C21_31 C22_31 C21_32 C23_32 83(17) . . . . ?
C22_32 C22_31 C21_32 C23_31 128(4) . . . . ?
C21_31 C22_31 C21_32 C23_31 65(16) . . . . ?
C21_31 C22_31 C21_32 C22_32 -63(17) . . . . ?
C21_32 C22_31 C22_32 C21_31 -7(2) . . . . ?
C21_31 C22_31 C22_32 C21_32 7(2) . . . . ?
C23_32 C21_31 C22_32 C22_31 -27(4) . . . . ?
N3_1 C21_31 C22_32 C22_31 92(3) . . . . ?
C23_31 C21_31 C22_32 C22_31 -51(4) . . . . ?
C22_31 C21_31 C22_32 C21_32 -76(18) . . . . ?
C23_32 C21_31 C22_32 C21_32 -103(18) . . . . ?
N3_1 C21_31 C22_32 C21_32 16(17) . . . . ?
C23_31 C21_31 C22_32 C21_32 -127(19) . . . . ?
N3_1 C21_32 C22_32 C22_31 97(4) . . . . ?
C23_32 C21_32 C22_32 C22_31 -36(4) . . . . ?
C23_31 C21_32 C22_32 C22_31 -61(4) . . . . ?
N3_1 C21_32 C22_32 C21_31 -160(20) . . . . ?
C23_32 C21_32 C22_32 C21_31 67(17) . . . . ?
C23_31 C21_32 C22_32 C21_31 42(16) . . . . ?
C22_31 C21_32 C22_32 C21_31 103(18) . . . . ?
C21_32 C23_31 C23_32 C21_31 -9(2) . . . . ?
C21_31 C23_31 C23_32 C21_32 9(2) . . . . ?
C22_32 C21_31 C23_32 C23_31 -134(3) . . . . ?
C22_31 C21_31 C23_32 C23_31 -145(3) . . . . ?
N3_1 C21_31 C23_32 C23_31 105(3) . . . . ?
C22_32 C21_31 C23_32 C21_32 122(15) . . . . ?
C22_31 C21_31 C23_32 C21_32 111(15) . . . . ?
N3_1 C21_31 C23_32 C21_32 0(14) . . . . ?
C23_31 C21_31 C23_32 C21_32 -104(15) . . . . ?
N3_1 C21_32 C23_32 C23_31 106(4) . . . . ?
C22_32 C21_32 C23_32 C23_31 -121(4) . . . . ?
C22_31 C21_32 C23_32 C23_31 -135(3) . . . . ?
N3_1 C21_32 C23_32 C21_31 -180(100) . . . . ?
C23_31 C21_32 C23_32 C21_31 74(15) . . . . ?
C22_32 C21_32 C23_32 C21_31 -47(13) . . . . ?
C22_31 C21_32 C23_32 C21_31 -61(14) . . . . ?
C18_1 N4_1 C24 C25 105.5(4) . . . . ?
C20_1 N4_1 C24 C25 -64.9(5) . . . . ?
C18_1 N4_1 C24 C26 -131.4(4) . . . . ?
C20_1 N4_1 C24 C26 58.2(4) . . . . ?
C1_1 C5_1 C4 C3_1 -11.5(4) . . . . ?
Mn1_1 C5_1 C4 C3_1 63.4(3) . . . . ?
C1_1 C5_1 C4 Mn1_1 -74.9(3) . . . . ?
C2_1 C3_1 C4 C5_1 -0.1(4) . . . . ?
Mn1_1 C3_1 C4 C5_1 -66.0(3) . . . . ?
C2_1 C3_1 C4 Mn1_1 65.9(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 11.5(4) . . . . ?
Mn1_2 C2_2 C3_2 C4_2 -62.8(2) . . . . ?
C1_2 C2_2 C3_2 Mn1_2 74.3(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -0.5(4) . . . . ?
Mn1_2 C3_2 C4_2 C5_2 -66.5(2) . . . . ?
C2_2 C3_2 C4_2 Mn1_2 66.0(3) . . . . ?
C3_2 C4_2 C5_2 C1_2 -10.8(4) . . . . ?
Mn1_2 C4_2 C5_2 C1_2 -74.4(3) . . . . ?
C3_2 C4_2 C5_2 Mn1_2 63.7(2) . . . . ?
C11_2 N2_2 C9_2 N1_2 1.3(4) . . . . ?
C15_2 N2_2 C9_2 N1_2 176.7(3) . . . . ?
C11_2 N2_2 C9_2 B1_2 -174.0(4) . . . . ?
C15_2 N2_2 C9_2 B1_2 1.4(6) . . . . ?
C10_2 N1_2 C9_2 N2_2 -1.6(4) . . . . ?
C12_2 N1_2 C9_2 N2_2 170.1(3) . . . . ?
C10_2 N1_2 C9_2 B1_2 174.1(3) . . . . ?
C12_2 N1_2 C9_2 B1_2 -14.2(5) . . . . ?
C1_2 B1_2 C9_2 N2_2 -52.2(6) . . . . ?
C18_2 B1_2 C9_2 N2_2 123.4(4) . . . . ?
C1_2 B1_2 C9_2 N1_2 133.3(4) . . . . ?
C18_2 B1_2 C9_2 N1_2 -51.2(5) . . . . ?
C9_2 N1_2 C10_2 C11_2 1.3(4) . . . . ?
C12_2 N1_2 C10_2 C11_2 -170.3(3) . . . . ?
N1_2 C10_2 C11_2 N2_2 -0.5(4) . . . . ?
C9_2 N2_2 C11_2 C10_2 -0.6(4) . . . . ?
C15_2 N2_2 C11_2 C10_2 -176.1(3) . . . . ?
C10_2 N1_2 C12_2 C14_2 -74.4(5) . . . . ?
C9_2 N1_2 C12_2 C14_2 115.1(4) . . . . ?
C10_2 N1_2 C12_2 C13_2 50.7(5) . . . . ?
C9_2 N1_2 C12_2 C13_2 -119.8(4) . . . . ?
C9_2 N2_2 C15_2 C17_2 125.0(4) . . . . ?
C11_2 N2_2 C15_2 C17_2 -60.2(5) . . . . ?
C9_2 N2_2 C15_2 C16_2 -112.6(4) . . . . ?
C11_2 N2_2 C15_2 C16_2 62.2(5) . . . . ?
C19_2 N3_2 C18_2 N4_2 0.2(4) . . . . ?
C21_2 N3_2 C18_2 N4_2 175.2(3) . . . . ?
C19_2 N3_2 C18_2 B1_2 -177.8(4) . . . . ?
C21_2 N3_2 C18_2 B1_2 -2.8(6) . . . . ?
C20_2 N4_2 C18_2 N3_2 -0.2(4) . . . . ?
C24_2 N4_2 C18_2 N3_2 172.7(3) . . . . ?
C20_2 N4_2 C18_2 B1_2 177.9(3) . . . . ?
C24_2 N4_2 C18_2 B1_2 -9.2(5) . . . . ?
C1_2 B1_2 C18_2 N3_2 -55.3(5) . . . . ?
C9_2 B1_2 C18_2 N3_2 129.0(4) . . . . ?
C1_2 B1_2 C18_2 N4_2 127.1(4) . . . . ?
C9_2 B1_2 C18_2 N4_2 -48.6(5) . . . . ?
C18_2 N3_2 C19_2 C20_2 0.0(4) . . . . ?
C21_2 N3_2 C19_2 C20_2 -175.2(3) . . . . ?
N3_2 C19_2 C20_2 N4_2 -0.1(4) . . . . ?
C18_2 N4_2 C20_2 C19_2 0.2(4) . . . . ?
C24_2 N4_2 C20_2 C19_2 -172.6(3) . . . . ?
C18_2 N3_2 C21_2 C22_2 127.6(4) . . . . ?
C19_2 N3_2 C21_2 C22_2 -57.9(5) . . . . ?
C18_2 N3_2 C21_2 C23_2 -109.4(4) . . . . ?
C19_2 N3_2 C21_2 C23_2 65.0(5) . . . . ?
C20_2 N4_2 C24_2 C26_2 50.2(5) . . . . ?
C18_2 N4_2 C24_2 C26_2 -121.6(4) . . . . ?
C20_2 N4_2 C24_2 C25_2 -74.6(5) . . . . ?
C18_2 N4_2 C24_2 C25_2 113.5(4) . . . . ?
C4_2 C5_2 C1_2 C2_2 16.8(4) . . . . ?
Mn1_2 C5_2 C1_2 C2_2 -45.7(2) . . . . ?
C4_2 C5_2 C1_2 B1_2 -165.2(4) . . . . ?
Mn1_2 C5_2 C1_2 B1_2 132.4(4) . . . . ?
C4_2 C5_2 C1_2 Mn1_2 62.5(2) . . . . ?
C3_2 C2_2 C1_2 C5_2 -17.1(4) . . . . ?
Mn1_2 C2_2 C1_2 C5_2 45.6(2) . . . . ?
C3_2 C2_2 C1_2 B1_2 164.8(4) . . . . ?
Mn1_2 C2_2 C1_2 B1_2 -132.5(4) . . . . ?
C3_2 C2_2 C1_2 Mn1_2 -62.8(3) . . . . ?
C18_2 B1_2 C1_2 C5_2 179.5(3) . . . . ?
C9_2 B1_2 C1_2 C5_2 -5.1(6) . . . . ?
C18_2 B1_2 C1_2 C2_2 -2.9(6) . . . . ?
C9_2 B1_2 C1_2 C2_2 172.5(3) . . . . ?
C18_2 B1_2 C1_2 Mn1_2 -90.3(5) . . . . ?
C9_2 B1_2 C1_2 Mn1_2 85.1(5) . . . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.090


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
