# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_complex_[3MeCN](BF4)
_database_code_depnum_ccdc_archive 'CCDC 2262301'
loop_
_audit_author_name
_audit_author_address
'Dmitry Valyaev'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;

_audit_creation_date             2023-03-13T14:45:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C30 H31 B F4 Mn N5 O3'
_chemical_formula_moiety         'C30 H31 Mn N5 O3, B F4'
_chemical_formula_weight         651.35
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.6994(2)
_cell_length_b                   8.04650(10)
_cell_length_c                   33.4683(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.9120(10)
_cell_angle_gamma                90
_cell_volume                     6287.04(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26413
_cell_measurement_theta_min      3.7830
_cell_measurement_theta_max      71.3890
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             2688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_correction_T_min  0.70919
_exptl_absorpt_correction_T_max  1.00000


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_detector_type            Eos
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_number            59479
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         5.005
_diffrn_reflns_theta_max         71.493
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6105
_reflns_number_gt                5757
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_solution    'SIR2014 (Burla et al., 1994)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+5.1309P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6105
_refine_ls_number_parameters     404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.48227(7) 0.6968(2) 0.13968(6) 0.0354(4) Uani 1 1 d . . . . .
C2 C 0.38099(7) 0.7788(2) 0.12046(6) 0.0383(4) Uani 1 1 d . . . . .
C3 C 0.41091(7) 0.5321(2) 0.16995(6) 0.0365(4) Uani 1 1 d . . . . .
C4 C 0.34449(7) 0.4506(2) 0.09581(5) 0.0341(4) Uani 1 1 d . . . . .
C5 C 0.46023(7) 0.3594(2) 0.11328(5) 0.0299(3) Uani 1 1 d . . . . .
C6 C 0.39126(8) 0.2579(2) 0.05368(6) 0.0403(4) Uani 1 1 d . . . . .
H6A H 0.398172 0.336252 0.032221 0.048 Uiso 1 1 calc R U . . .
H6B H 0.382078 0.147926 0.040958 0.048 Uiso 1 1 calc R U . . .
C7 C 0.25452(9) 0.3444(3) 0.07926(8) 0.0564(6) Uani 1 1 d . . . . .
H7 H 0.21444 0.330874 0.078038 0.068 Uiso 1 1 calc R U . . .
C8 C 0.28863(9) 0.2500(3) 0.06085(8) 0.0547(6) Uani 1 1 d . . . . .
H8 H 0.277638 0.156426 0.043983 0.066 Uiso 1 1 calc R U . . .
C9 C 0.48123(9) 0.1143(2) 0.08494(6) 0.0398(4) Uani 1 1 d . . . . .
H9 H 0.478068 0.021494 0.06715 0.048 Uiso 1 1 calc R U . . .
C10 C 0.52364(8) 0.1459(2) 0.11586(6) 0.0389(4) Uani 1 1 d . . . . .
H10 H 0.556621 0.07929 0.124366 0.047 Uiso 1 1 calc R U . . .
C11 C 0.43184(9) 0.6600(2) 0.02813(6) 0.0409(4) Uani 1 1 d . . . . .
C12 C 0.43732(13) 0.6957(3) -0.01379(7) 0.0609(6) Uani 1 1 d . . . . .
H12A H 0.437345 0.591173 -0.028836 0.091 Uiso 1 1 calc R U . . .
H12B H 0.473274 0.755172 -0.014276 0.091 Uiso 1 1 calc R U . . .
H12C H 0.40502 0.764548 -0.026412 0.091 Uiso 1 1 calc R U . . .
C21 C 0.26454(7) 0.5957(2) 0.12198(6) 0.0385(4) Uani 1 1 d . . . . .
C22 C 0.24253(8) 0.7360(3) 0.10015(6) 0.0421(4) Uani 1 1 d . . . . .
C23 C 0.21591(8) 0.8557(3) 0.12025(7) 0.0448(4) Uani 1 1 d . . . . .
H23 H 0.200558 0.951939 0.105885 0.054 Uiso 1 1 calc R U . . .
C24 C 0.21113(8) 0.8387(3) 0.16072(7) 0.0449(5) Uani 1 1 d . . . . .
C25 C 0.23352(8) 0.6965(3) 0.18145(7) 0.0451(5) Uani 1 1 d . . . . .
H25 H 0.231084 0.684793 0.209342 0.054 Uiso 1 1 calc R U . . .
C26 C 0.25934(8) 0.5716(2) 0.16224(7) 0.0424(4) Uani 1 1 d . . . . .
C27 C 0.24654(10) 0.7557(3) 0.05590(7) 0.0570(6) Uani 1 1 d . . . . .
H27A H 0.22555 0.855446 0.04512 0.085 Uiso 1 1 calc R U . . .
H27B H 0.229838 0.657966 0.040819 0.085 Uiso 1 1 calc R U . . .
H27C H 0.286829 0.766322 0.053 0.085 Uiso 1 1 calc R U . . .
C28 C 0.18076(10) 0.9675(3) 0.18199(8) 0.0598(6) Uani 1 1 d . . . . .
H28A H 0.20891 1.029411 0.201226 0.09 Uiso 1 1 calc R U . . .
H28B H 0.153578 0.912348 0.196634 0.09 Uiso 1 1 calc R U . . .
H28C H 0.160046 1.044272 0.161925 0.09 Uiso 1 1 calc R U . . .
C29 C 0.27747(10) 0.4111(3) 0.18414(9) 0.0588(6) Uani 1 1 d . . . . .
H29A H 0.244705 0.33512 0.181401 0.088 Uiso 1 1 calc R U . . .
H29B H 0.291158 0.43419 0.212931 0.088 Uiso 1 1 calc R U . . .
H29C H 0.308295 0.359837 0.172311 0.088 Uiso 1 1 calc R U . . .
C31 C 0.54563(7) 0.3597(2) 0.16913(5) 0.0293(3) Uani 1 1 d . . . . .
C32 C 0.53674(7) 0.3034(2) 0.20686(5) 0.0333(4) Uani 1 1 d . . . . .
C33 C 0.57277(8) 0.3641(2) 0.24112(6) 0.0383(4) Uani 1 1 d . . . . .
H33 H 0.567523 0.327094 0.26719 0.046 Uiso 1 1 calc R U . . .
C34 C 0.61611(8) 0.4771(2) 0.23811(6) 0.0394(4) Uani 1 1 d . . . . .
C35 C 0.62374(7) 0.5275(2) 0.19981(6) 0.0382(4) Uani 1 1 d . . . . .
H35 H 0.653036 0.605755 0.197506 0.046 Uiso 1 1 calc R U . . .
C36 C 0.59001(7) 0.4677(2) 0.16463(6) 0.0330(4) Uani 1 1 d . . . . .
C37 C 0.49176(9) 0.1759(3) 0.21129(7) 0.0495(5) Uani 1 1 d . . . . .
H37A H 0.458932 0.189618 0.189347 0.074 Uiso 1 1 calc R U . . .
H37B H 0.47925 0.190728 0.23749 0.074 Uiso 1 1 calc R U . . .
H37C H 0.507819 0.064174 0.209932 0.074 Uiso 1 1 calc R U . . .
C38 C 0.65441(10) 0.5411(4) 0.27557(8) 0.0603(6) Uani 1 1 d . . . . .
H38A H 0.689574 0.586504 0.268151 0.091 Uiso 1 1 calc R U . . .
H38B H 0.664128 0.449905 0.294929 0.091 Uiso 1 1 calc R U . . .
H38C H 0.634457 0.628662 0.287995 0.091 Uiso 1 1 calc R U . . .
C39 C 0.60246(9) 0.5160(3) 0.12371(6) 0.0454(5) Uani 1 1 d . . . . .
H39A H 0.622865 0.622373 0.125796 0.068 Uiso 1 1 calc R U . . .
H39B H 0.566388 0.526747 0.104564 0.068 Uiso 1 1 calc R U . . .
H39C H 0.626247 0.430262 0.114062 0.068 Uiso 1 1 calc R U . . .
B1 B 0.39418(9) 0.1552(3) -0.04282(7) 0.0377(4) Uani 1 1 d . . . . .
N1 N 0.28887(6) 0.4663(2) 0.10057(5) 0.0405(4) Uani 1 1 d . . . . .
N2 N 0.34328(7) 0.3155(2) 0.07124(5) 0.0399(3) Uani 1 1 d . . . . .
N3 N 0.44282(6) 0.24462(18) 0.08416(5) 0.0340(3) Uani 1 1 d . . . . .
N4 N 0.51032(6) 0.29449(18) 0.13319(4) 0.0312(3) Uani 1 1 d . . . . .
N5 N 0.42712(7) 0.62921(19) 0.06062(5) 0.0372(3) Uani 1 1 d . . . . .
O1 O 0.51809(6) 0.78213(17) 0.15514(5) 0.0514(4) Uani 1 1 d . . . . .
O2 O 0.36332(7) 0.91024(17) 0.12255(6) 0.0561(4) Uani 1 1 d . . . . .
O3 O 0.40871(7) 0.5057(2) 0.20349(4) 0.0527(4) Uani 1 1 d . . . . .
F1 F 0.38539(7) 0.32414(16) -0.03982(4) 0.0646(4) Uani 1 1 d . . . . .
F2 F 0.39316(7) 0.10914(18) -0.08254(4) 0.0654(4) Uani 1 1 d . . . . .
F3 F 0.44365(7) 0.1089(2) -0.01875(6) 0.0864(6) Uani 1 1 d . . . . .
F4 F 0.34880(7) 0.0784(2) -0.02857(5) 0.0752(5) Uani 1 1 d . . . . .
Mn1 Mn 0.41767(2) 0.57956(3) 0.11875(2) 0.02846(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.144(2) . ?
C1 Mn1 1.8318(18) . ?
C2 O2 1.144(2) . ?
C2 Mn1 1.8291(19) . ?
C3 O3 1.152(2) . ?
C3 Mn1 1.7893(19) . ?
C4 N2 1.360(2) . ?
C4 N1 1.361(2) . ?
C4 Mn1 2.0535(17) . ?
C5 N3 1.354(2) . ?
C5 N4 1.361(2) . ?
C5 Mn1 2.0623(17) . ?
C6 N2 1.443(3) . ?
C6 N3 1.455(2) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.335(3) . ?
C7 N1 1.391(3) . ?
C7 H7 0.95 . ?
C8 N2 1.386(3) . ?
C8 H8 0.95 . ?
C9 C10 1.337(3) . ?
C9 N3 1.386(2) . ?
C9 H9 0.95 . ?
C10 N4 1.389(2) . ?
C10 H10 0.95 . ?
C11 N5 1.140(3) . ?
C11 C12 1.459(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C21 C26 1.388(3) . ?
C21 C22 1.396(3) . ?
C21 N1 1.440(3) . ?
C22 C23 1.387(3) . ?
C22 C27 1.509(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.95 . ?
C24 C25 1.394(3) . ?
C24 C28 1.508(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.95 . ?
C26 C29 1.511(3) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C31 C32 1.392(2) . ?
C31 C36 1.392(2) . ?
C31 N4 1.441(2) . ?
C32 C33 1.395(3) . ?
C32 C37 1.505(3) . ?
C33 C34 1.389(3) . ?
C33 H33 0.95 . ?
C34 C35 1.386(3) . ?
C34 C38 1.507(3) . ?
C35 C36 1.390(3) . ?
C35 H35 0.95 . ?
C36 C39 1.501(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
B1 F3 1.356(3) . ?
B1 F2 1.376(2) . ?
B1 F1 1.381(2) . ?
B1 F4 1.394(3) . ?
N5 Mn1 2.0360(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 171.27(17) . . ?
O2 C2 Mn1 173.20(17) . . ?
O3 C3 Mn1 176.96(17) . . ?
N2 C4 N1 103.02(15) . . ?
N2 C4 Mn1 123.95(13) . . ?
N1 C4 Mn1 133.00(14) . . ?
N3 C5 N4 102.87(14) . . ?
N3 C5 Mn1 123.82(12) . . ?
N4 C5 Mn1 133.20(12) . . ?
N2 C6 N3 111.32(15) . . ?
N2 C6 H6A 109.4 . . ?
N3 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
N3 C6 H6B 109.4 . . ?
H6A C6 H6B 108 . . ?
C8 C7 N1 106.90(18) . . ?
C8 C7 H7 126.5 . . ?
N1 C7 H7 126.5 . . ?
C7 C8 N2 106.36(18) . . ?
C7 C8 H8 126.8 . . ?
N2 C8 H8 126.8 . . ?
C10 C9 N3 105.95(16) . . ?
C10 C9 H9 127 . . ?
N3 C9 H9 127 . . ?
C9 C10 N4 106.99(16) . . ?
C9 C10 H10 126.5 . . ?
N4 C10 H10 126.5 . . ?
N5 C11 C12 178.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C21 C22 122.25(19) . . ?
C26 C21 N1 119.49(17) . . ?
C22 C21 N1 118.03(19) . . ?
C23 C22 C21 117.90(19) . . ?
C23 C22 C27 120.93(19) . . ?
C21 C22 C27 121.16(19) . . ?
C24 C23 C22 121.72(19) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.7(2) . . ?
C23 C24 C28 121.3(2) . . ?
C25 C24 C28 120.0(2) . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C21 C26 C25 117.87(18) . . ?
C21 C26 C29 121.7(2) . . ?
C25 C26 C29 120.3(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 122.46(16) . . ?
C32 C31 N4 118.81(15) . . ?
C36 C31 N4 118.57(15) . . ?
C31 C32 C33 117.72(16) . . ?
C31 C32 C37 122.14(17) . . ?
C33 C32 C37 120.09(17) . . ?
C34 C33 C32 121.70(17) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 118.35(17) . . ?
C35 C34 C38 120.9(2) . . ?
C33 C34 C38 120.7(2) . . ?
C34 C35 C36 122.30(17) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C31 117.35(16) . . ?
C35 C36 C39 120.56(17) . . ?
C31 C36 C39 122.08(17) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F3 B1 F2 111.69(19) . . ?
F3 B1 F1 110.67(18) . . ?
F2 B1 F1 110.95(17) . . ?
F3 B1 F4 108.29(19) . . ?
F2 B1 F4 108.95(17) . . ?
F1 B1 F4 106.07(18) . . ?
C4 N1 C7 111.56(17) . . ?
C4 N1 C21 127.21(16) . . ?
C7 N1 C21 121.09(16) . . ?
C4 N2 C8 112.15(17) . . ?
C4 N2 C6 124.50(15) . . ?
C8 N2 C6 122.92(17) . . ?
C5 N3 C9 112.61(15) . . ?
C5 N3 C6 124.72(15) . . ?
C9 N3 C6 122.60(15) . . ?
C5 N4 C10 111.56(15) . . ?
C5 N4 C31 126.94(14) . . ?
C10 N4 C31 121.42(14) . . ?
C11 N5 Mn1 178.60(17) . . ?
C3 Mn1 C2 92.03(9) . . ?
C3 Mn1 C1 87.16(8) . . ?
C2 Mn1 C1 84.67(8) . . ?
C3 Mn1 N5 178.49(7) . . ?
C2 Mn1 N5 89.37(8) . . ?
C1 Mn1 N5 92.41(7) . . ?
C3 Mn1 C4 92.36(8) . . ?
C2 Mn1 C4 94.54(8) . . ?
C1 Mn1 C4 179.06(8) . . ?
N5 Mn1 C4 88.09(7) . . ?
C3 Mn1 C5 91.58(8) . . ?
C2 Mn1 C5 176.35(8) . . ?
C1 Mn1 C5 95.00(7) . . ?
N5 Mn1 C5 87.01(6) . . ?
C4 Mn1 C5 85.82(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 N2 0.1(3) . . . . ?
N3 C9 C10 N4 -0.1(2) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
N1 C21 C22 C23 176.05(16) . . . . ?
C26 C21 C22 C27 -177.33(19) . . . . ?
N1 C21 C22 C27 -2.8(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C27 C22 C23 C24 179.08(19) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C22 C23 C24 C28 -178.40(19) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C28 C24 C25 C26 176.87(18) . . . . ?
C22 C21 C26 C25 -3.0(3) . . . . ?
N1 C21 C26 C25 -177.44(16) . . . . ?
C22 C21 C26 C29 173.14(19) . . . . ?
N1 C21 C26 C29 -1.3(3) . . . . ?
C24 C25 C26 C21 2.8(3) . . . . ?
C24 C25 C26 C29 -173.40(19) . . . . ?
C36 C31 C32 C33 2.6(3) . . . . ?
N4 C31 C32 C33 177.81(15) . . . . ?
C36 C31 C32 C37 -174.83(17) . . . . ?
N4 C31 C32 C37 0.4(2) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C37 C32 C33 C34 177.57(18) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C32 C33 C34 C38 179.86(18) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C38 C34 C35 C36 178.43(18) . . . . ?
C34 C35 C36 C31 3.2(3) . . . . ?
C34 C35 C36 C39 -175.49(17) . . . . ?
C32 C31 C36 C35 -4.1(3) . . . . ?
N4 C31 C36 C35 -179.41(15) . . . . ?
C32 C31 C36 C39 174.49(17) . . . . ?
N4 C31 C36 C39 -0.8(2) . . . . ?
N2 C4 N1 C7 -0.3(2) . . . . ?
Mn1 C4 N1 C7 -178.36(16) . . . . ?
N2 C4 N1 C21 -176.07(18) . . . . ?
Mn1 C4 N1 C21 5.9(3) . . . . ?
C8 C7 N1 C4 0.2(3) . . . . ?
C8 C7 N1 C21 176.2(2) . . . . ?
C26 C21 N1 C4 -94.4(2) . . . . ?
C22 C21 N1 C4 91.0(2) . . . . ?
C26 C21 N1 C7 90.2(2) . . . . ?
C22 C21 N1 C7 -84.4(2) . . . . ?
N1 C4 N2 C8 0.4(2) . . . . ?
Mn1 C4 N2 C8 178.65(15) . . . . ?
N1 C4 N2 C6 173.09(17) . . . . ?
Mn1 C4 N2 C6 -8.6(3) . . . . ?
C7 C8 N2 C4 -0.3(3) . . . . ?
C7 C8 N2 C6 -173.1(2) . . . . ?
N3 C6 N2 C4 49.5(2) . . . . ?
N3 C6 N2 C8 -138.56(19) . . . . ?
N4 C5 N3 C9 -1.6(2) . . . . ?
Mn1 C5 N3 C9 174.97(13) . . . . ?
N4 C5 N3 C6 -178.46(16) . . . . ?
Mn1 C5 N3 C6 -1.9(2) . . . . ?
C10 C9 N3 C5 1.1(2) . . . . ?
C10 C9 N3 C6 178.06(17) . . . . ?
N2 C6 N3 C5 -43.5(2) . . . . ?
N2 C6 N3 C9 139.86(18) . . . . ?
N3 C5 N4 C10 1.46(19) . . . . ?
Mn1 C5 N4 C10 -174.57(13) . . . . ?
N3 C5 N4 C31 -175.27(15) . . . . ?
Mn1 C5 N4 C31 8.7(3) . . . . ?
C9 C10 N4 C5 -0.9(2) . . . . ?
C9 C10 N4 C31 176.06(16) . . . . ?
C32 C31 N4 C5 92.0(2) . . . . ?
C36 C31 N4 C5 -92.6(2) . . . . ?
C32 C31 N4 C10 -84.5(2) . . . . ?
C36 C31 N4 C10 91.0(2) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN/Et2O'
####################################################################### 
# 
# 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_complex_[3BH3NMe3](BPh4)
_database_code_depnum_ccdc_archive 'CCDC 2262302'
loop_
_audit_author_name
_audit_author_address
'Dmitry Valyaev'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;

_audit_creation_date             2023-03-13T14:55:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C31 H40 B Mn N5 O3, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C56 H62 B2 Cl2 Mn N5 O3'
_chemical_formula_weight         1000.56
_chemical_compound_source        'synthesis as described'


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.766(8)
_cell_length_b                   15.670(6)
_cell_length_c                   17.052(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.937(14)
_cell_angle_gamma                90
_cell_volume                     5253(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      1.78
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      55.94
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             2104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; SADABS, Sheldrick, Bruker, 2000
Additional spherical absorption correction applied with mu*r =  0.2000
Lambda/2 correction factor = 0.0015
;
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_T_max  0.7439

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_source         'Incoatec I\mS Microsource '
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_number            145905
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10739
_reflns_number_gt                9076
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_data_collection       'Apex3 v.1 (Bruker, 2016)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+8.1404P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10739
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.65417(11) 0.73039(13) 0.34093(12) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.72866(10) 0.66849(13) 0.45240(12) 0.0157(4) Uani 1 1 d . . . . .
C3 C 0.61937(11) 0.59590(14) 0.40029(13) 0.0191(4) Uani 1 1 d . . . . .
C4 C 0.73911(10) 0.50789(13) 0.37348(12) 0.0128(4) Uani 1 1 d . . . . .
C5 C 0.66608(10) 0.58399(12) 0.24365(12) 0.0136(4) Uani 1 1 d . . . . .
C6 C 0.76731(10) 0.49124(13) 0.23609(12) 0.0148(4) Uani 1 1 d . . . . .
H6A H 0.803107 0.535449 0.236253 0.018 Uiso 1 1 calc R U . . .
H6B H 0.779634 0.44357 0.202205 0.018 Uiso 1 1 calc R U . . .
C7 C 0.77939(11) 0.37866(13) 0.41987(13) 0.0197(4) Uani 1 1 d . . . . .
H7 H 0.791472 0.333022 0.455241 0.024 Uiso 1 1 calc R U . . .
C8 C 0.78822(11) 0.38159(13) 0.34283(13) 0.0175(4) Uani 1 1 d . . . . .
H8 H 0.807404 0.338431 0.312854 0.021 Uiso 1 1 calc R U . . .
C9 C 0.67410(11) 0.51332(14) 0.12753(12) 0.0184(4) Uani 1 1 d . . . . .
H9 H 0.691115 0.477038 0.089476 0.022 Uiso 1 1 calc R U . . .
C10 C 0.61772(11) 0.56179(14) 0.11776(13) 0.0200(5) Uani 1 1 d . . . . .
H10 H 0.586812 0.566077 0.071415 0.024 Uiso 1 1 calc R U . . .
C11 C 0.87630(11) 0.76464(15) 0.38673(13) 0.0203(5) Uani 1 1 d . . . . .
H11A H 0.857741 0.726 0.424304 0.03 Uiso 1 1 calc R U . . .
H11B H 0.851324 0.818754 0.384957 0.03 Uiso 1 1 calc R U . . .
H11C H 0.924498 0.775272 0.403426 0.03 Uiso 1 1 calc R U . . .
C12 C 0.89875(11) 0.78357(15) 0.25014(14) 0.0219(5) Uani 1 1 d . . . . .
H12A H 0.947154 0.792431 0.267026 0.033 Uiso 1 1 calc R U . . .
H12B H 0.87494 0.838477 0.249106 0.033 Uiso 1 1 calc R U . . .
H12C H 0.893579 0.758347 0.197265 0.033 Uiso 1 1 calc R U . . .
C13 C 0.90873(11) 0.64391(14) 0.30978(15) 0.0236(5) Uani 1 1 d . . . . .
H13A H 0.907093 0.619361 0.25676 0.035 Uiso 1 1 calc R U . . .
H13B H 0.88907 0.603466 0.344947 0.035 Uiso 1 1 calc R U . . .
H13C H 0.956106 0.655601 0.329761 0.035 Uiso 1 1 calc R U . . .
C21 C 0.73243(11) 0.47556(13) 0.51615(12) 0.0146(4) Uani 1 1 d . . . . .
C22 C 0.66970(11) 0.44972(13) 0.53847(12) 0.0172(4) Uani 1 1 d . . . . .
C23 C 0.65476(11) 0.47125(14) 0.61378(13) 0.0192(4) Uani 1 1 d . . . . .
H23 H 0.611801 0.455726 0.629778 0.023 Uiso 1 1 calc R U . . .
C24 C 0.70101(12) 0.51503(13) 0.66666(13) 0.0194(4) Uani 1 1 d . . . . .
C25 C 0.76392(12) 0.53612(14) 0.64300(13) 0.0198(5) Uani 1 1 d . . . . .
H25 H 0.796154 0.564614 0.679068 0.024 Uiso 1 1 calc R U . . .
C26 C 0.78124(11) 0.51677(13) 0.56790(13) 0.0171(4) Uani 1 1 d . . . . .
C27 C 0.62078(13) 0.39676(16) 0.48497(14) 0.0283(5) Uani 1 1 d . . . . .
H27A H 0.639019 0.338944 0.480973 0.043 Uiso 1 1 calc R U . . .
H27B H 0.614699 0.422847 0.432482 0.043 Uiso 1 1 calc R U . . .
H27C H 0.576818 0.394058 0.506684 0.043 Uiso 1 1 calc R U . . .
C28 C 0.68283(14) 0.53811(16) 0.74783(13) 0.0282(5) Uani 1 1 d . . . . .
H28A H 0.723087 0.560782 0.779383 0.042 Uiso 1 1 calc R U . . .
H28B H 0.666718 0.487107 0.773498 0.042 Uiso 1 1 calc R U . . .
H28C H 0.646863 0.581418 0.743313 0.042 Uiso 1 1 calc R U . . .
C29 C 0.85055(11) 0.53851(16) 0.54399(15) 0.0258(5) Uani 1 1 d . . . . .
H29A H 0.874006 0.576941 0.583198 0.039 Uiso 1 1 calc R U . . .
H29B H 0.845499 0.566632 0.492385 0.039 Uiso 1 1 calc R U . . .
H29C H 0.877175 0.486089 0.540862 0.039 Uiso 1 1 calc R U . . .
C31 C 0.55818(10) 0.66199(13) 0.19989(12) 0.0155(4) Uani 1 1 d . . . . .
C32 C 0.56035(11) 0.74484(14) 0.17029(12) 0.0169(4) Uani 1 1 d . . . . .
C33 C 0.50639(11) 0.79907(14) 0.18208(13) 0.0190(4) Uani 1 1 d . . . . .
H33 H 0.50697 0.855973 0.162923 0.023 Uiso 1 1 calc R U . . .
C34 C 0.45164(11) 0.77217(14) 0.22117(13) 0.0202(5) Uani 1 1 d . . . . .
C35 C 0.45043(11) 0.68759(14) 0.24708(14) 0.0209(5) Uani 1 1 d . . . . .
H35 H 0.412829 0.668269 0.27273 0.025 Uiso 1 1 calc R U . . .
C36 C 0.50302(11) 0.63087(14) 0.23621(13) 0.0190(4) Uani 1 1 d . . . . .
C37 C 0.61903(12) 0.77481(15) 0.12704(14) 0.0229(5) Uani 1 1 d . . . . .
H37A H 0.611981 0.834647 0.111586 0.034 Uiso 1 1 calc R U . . .
H37B H 0.62156 0.739754 0.079837 0.034 Uiso 1 1 calc R U . . .
H37C H 0.661586 0.76945 0.161666 0.034 Uiso 1 1 calc R U . . .
C38 C 0.39438(12) 0.83253(16) 0.23550(15) 0.0281(5) Uani 1 1 d . . . . .
H38A H 0.397925 0.848122 0.291427 0.042 Uiso 1 1 calc R U . . .
H38B H 0.350595 0.804455 0.220791 0.042 Uiso 1 1 calc R U . . .
H38C H 0.397548 0.884083 0.203543 0.042 Uiso 1 1 calc R U . . .
C39 C 0.49891(12) 0.53807(15) 0.25865(15) 0.0258(5) Uani 1 1 d . . . . .
H39A H 0.47631 0.505798 0.214175 0.039 Uiso 1 1 calc R U . . .
H39B H 0.472845 0.532526 0.304251 0.039 Uiso 1 1 calc R U . . .
H39C H 0.544909 0.515566 0.272121 0.039 Uiso 1 1 calc R U . . .
C41 C 0.85097(10) 0.43373(14) 0.05150(12) 0.0159(4) Uani 1 1 d . . . . .
C42 C 0.85154(11) 0.52067(14) 0.07154(13) 0.0185(4) Uani 1 1 d . . . . .
H42 H 0.88126 0.539336 0.115543 0.022 Uiso 1 1 calc R U . . .
C43 C 0.81012(12) 0.58088(15) 0.02936(14) 0.0233(5) Uani 1 1 d . . . . .
H43 H 0.812004 0.639072 0.045077 0.028 Uiso 1 1 calc R U . . .
C44 C 0.76638(12) 0.55592(16) -0.03524(14) 0.0271(5) Uani 1 1 d . . . . .
H44 H 0.737907 0.596539 -0.06381 0.033 Uiso 1 1 calc R U . . .
C45 C 0.76471(12) 0.47070(16) -0.05771(14) 0.0262(5) Uani 1 1 d . . . . .
H45 H 0.73509 0.452774 -0.102079 0.031 Uiso 1 1 calc R U . . .
C46 C 0.80639(11) 0.41147(15) -0.01528(13) 0.0214(5) Uani 1 1 d . . . . .
H46 H 0.804708 0.353632 -0.032064 0.026 Uiso 1 1 calc R U . . .
C51 C 0.85140(10) 0.29893(13) 0.15198(12) 0.0144(4) Uani 1 1 d . . . . .
C52 C 0.78141(11) 0.28460(14) 0.13090(13) 0.0185(4) Uani 1 1 d . . . . .
H52 H 0.759124 0.316096 0.088153 0.022 Uiso 1 1 calc R U . . .
C53 C 0.74342(12) 0.22625(15) 0.17002(14) 0.0248(5) Uani 1 1 d . . . . .
H53 H 0.696643 0.217758 0.152835 0.03 Uiso 1 1 calc R U . . .
C54 C 0.77393(12) 0.18046(14) 0.23417(14) 0.0243(5) Uani 1 1 d . . . . .
H54 H 0.748125 0.141506 0.2617 0.029 Uiso 1 1 calc R U . . .
C55 C 0.84260(12) 0.19266(13) 0.25720(13) 0.0204(5) Uani 1 1 d . . . . .
H55 H 0.864124 0.162062 0.300986 0.025 Uiso 1 1 calc R U . . .
C56 C 0.88011(11) 0.24965(13) 0.21633(12) 0.0167(4) Uani 1 1 d . . . . .
H56 H 0.927316 0.255652 0.232535 0.02 Uiso 1 1 calc R U . . .
C61 C 0.95756(10) 0.41111(12) 0.15974(12) 0.0143(4) Uani 1 1 d . . . . .
C62 C 1.01630(11) 0.44482(13) 0.13095(12) 0.0167(4) Uani 1 1 d . . . . .
H62 H 1.023184 0.434858 0.077396 0.02 Uiso 1 1 calc R U . . .
C63 C 1.06483(11) 0.49225(13) 0.17774(13) 0.0188(4) Uani 1 1 d . . . . .
H63 H 1.10357 0.513818 0.155615 0.023 Uiso 1 1 calc R U . . .
C64 C 1.05682(11) 0.50813(13) 0.25659(13) 0.0184(4) Uani 1 1 d . . . . .
H64 H 1.089678 0.540435 0.288594 0.022 Uiso 1 1 calc R U . . .
C65 C 0.99988(11) 0.47579(13) 0.28738(12) 0.0166(4) Uani 1 1 d . . . . .
H65 H 0.993774 0.48531 0.341215 0.02 Uiso 1 1 calc R U . . .
C66 C 0.95133(10) 0.42914(13) 0.23948(12) 0.0147(4) Uani 1 1 d . . . . .
H66 H 0.912361 0.408718 0.261877 0.018 Uiso 1 1 calc R U . . .
C71 C 0.93372(10) 0.30096(13) 0.03724(12) 0.0143(4) Uani 1 1 d . . . . .
C72 C 0.94060(10) 0.21210(13) 0.04288(12) 0.0163(4) Uani 1 1 d . . . . .
H72 H 0.922765 0.183414 0.08531 0.02 Uiso 1 1 calc R U . . .
C73 C 0.97276(11) 0.16403(14) -0.01166(13) 0.0204(5) Uani 1 1 d . . . . .
H73 H 0.976522 0.103909 -0.005511 0.025 Uiso 1 1 calc R U . . .
C74 C 0.99911(11) 0.20339(15) -0.07446(13) 0.0217(5) Uani 1 1 d . . . . .
H74 H 1.021265 0.170864 -0.111284 0.026 Uiso 1 1 calc R U . . .
C75 C 0.99260(11) 0.29157(15) -0.08277(13) 0.0213(5) Uani 1 1 d . . . . .
H75 H 1.010272 0.319711 -0.125599 0.026 Uiso 1 1 calc R U . . .
C76 C 0.96024(11) 0.33821(14) -0.02833(12) 0.0186(4) Uani 1 1 d . . . . .
H76 H 0.955757 0.398128 -0.035626 0.022 Uiso 1 1 calc R U . . .
C80 C 0.5847(2) 0.3461(2) -0.0261(2) 0.0644(11) Uani 1 1 d . . . . .
H80A H 0.631454 0.336795 -0.000593 0.077 Uiso 1 1 calc R U . . .
H80B H 0.577374 0.307217 -0.071929 0.077 Uiso 1 1 calc R U . . .
N1 N 0.74910(9) 0.45551(11) 0.43779(10) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.76367(8) 0.46039(11) 0.31593(10) 0.0141(3) Uani 1 1 d . . . . .
N3 N 0.70240(9) 0.52698(11) 0.20436(10) 0.0139(3) Uani 1 1 d . . . . .
N4 N 0.61338(9) 0.60443(11) 0.18858(10) 0.0155(4) Uani 1 1 d . . . . .
N5 N 0.86916(9) 0.72480(11) 0.30656(10) 0.0153(4) Uani 1 1 d . . . . .
O1 O 0.62794(8) 0.79563(10) 0.34121(9) 0.0237(3) Uani 1 1 d . . . . .
O2 O 0.74638(8) 0.70191(10) 0.51084(9) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.57136(8) 0.58394(12) 0.43159(11) 0.0324(4) Uani 1 1 d . . . . .
B1 B 0.79086(12) 0.70969(15) 0.27430(15) 0.0163(5) Uani 1 1 d . . . . .
B2 B 0.89831(12) 0.36110(14) 0.10151(13) 0.0134(4) Uani 1 1 d . . . . .
Cl1 Cl 0.52457(7) 0.32191(7) 0.04270(6) 0.0848(4) Uani 1 1 d . . . . .
Cl2 Cl 0.57594(4) 0.45273(6) -0.05846(5) 0.0514(2) Uani 1 1 d . . . . .
Mn1 Mn 0.69459(2) 0.62588(2) 0.35655(2) 0.01180(8) Uani 1 1 d . . . . .
H3 H 0.7652(12) 0.7719(15) 0.2757(14) 0.016(6) Uiso 1 1 d . . . . .
H2 H 0.7894(12) 0.6850(16) 0.2164(15) 0.021(6) Uiso 1 1 d . . . . .
H1 H 0.7747(12) 0.6567(15) 0.3201(14) 0.017(6) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O1 1.146(3) . ?
C1 Mn1 1.829(2) . ?
C2 O2 1.148(3) . ?
C2 Mn1 1.828(2) . ?
C3 O3 1.151(3) . ?
C3 Mn1 1.793(2) . ?
C4 N2 1.361(3) . ?
C4 N1 1.368(3) . ?
C4 Mn1 2.055(2) . ?
C5 N3 1.364(3) . ?
C5 N4 1.366(3) . ?
C5 Mn1 2.057(2) . ?
C6 N3 1.452(3) . ?
C6 N2 1.453(3) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.344(3) . ?
C7 N1 1.393(3) . ?
C7 H7 0.95 . ?
C8 N2 1.387(3) . ?
C8 H8 0.95 . ?
C9 C10 1.345(3) . ?
C9 N3 1.387(3) . ?
C9 H9 0.95 . ?
C10 N4 1.390(3) . ?
C10 H10 0.95 . ?
C11 N5 1.496(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 N5 1.494(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N5 1.487(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C21 C22 1.394(3) . ?
C21 C26 1.396(3) . ?
C21 N1 1.443(3) . ?
C22 C23 1.389(3) . ?
C22 C27 1.508(3) . ?
C23 C24 1.396(3) . ?
C23 H23 0.95 . ?
C24 C25 1.386(3) . ?
C24 C28 1.509(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.95 . ?
C26 C29 1.508(3) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C31 C32 1.395(3) . ?
C31 C36 1.396(3) . ?
C31 N4 1.444(3) . ?
C32 C33 1.394(3) . ?
C32 C37 1.512(3) . ?
C33 C34 1.394(3) . ?
C33 H33 0.95 . ?
C34 C35 1.398(3) . ?
C34 C38 1.514(3) . ?
C35 C36 1.395(3) . ?
C35 H35 0.95 . ?
C36 C39 1.508(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C41 C42 1.404(3) . ?
C41 C46 1.410(3) . ?
C41 B2 1.653(3) . ?
C42 C43 1.399(3) . ?
C42 H42 0.95 . ?
C43 C44 1.384(4) . ?
C43 H43 0.95 . ?
C44 C45 1.389(4) . ?
C44 H44 0.95 . ?
C45 C46 1.393(3) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C52 1.411(3) . ?
C51 C56 1.412(3) . ?
C51 B2 1.648(3) . ?
C52 C53 1.396(3) . ?
C52 H52 0.95 . ?
C53 C54 1.392(4) . ?
C53 H53 0.95 . ?
C54 C55 1.387(3) . ?
C54 H54 0.95 . ?
C55 C56 1.393(3) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C66 1.407(3) . ?
C61 C62 1.409(3) . ?
C61 B2 1.653(3) . ?
C62 C63 1.397(3) . ?
C62 H62 0.95 . ?
C63 C64 1.392(3) . ?
C63 H63 0.95 . ?
C64 C65 1.386(3) . ?
C64 H64 0.95 . ?
C65 C66 1.400(3) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C71 C72 1.401(3) . ?
C71 C76 1.410(3) . ?
C71 B2 1.655(3) . ?
C72 C73 1.400(3) . ?
C72 H72 0.95 . ?
C73 C74 1.383(3) . ?
C73 H73 0.95 . ?
C74 C75 1.394(3) . ?
C74 H74 0.95 . ?
C75 C76 1.389(3) . ?
C75 H75 0.95 . ?
C76 H76 0.95 . ?
C80 Cl2 1.763(4) . ?
C80 Cl1 1.794(5) . ?
C80 H80A 0.99 . ?
C80 H80B 0.99 . ?
N5 B1 1.606(3) . ?
B1 H3 1.10(2) . ?
B1 H2 1.06(3) . ?
B1 H1 1.20(2) . ?
Mn1 H1 1.83(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 171.27(19) . . ?
O2 C2 Mn1 173.56(18) . . ?
O3 C3 Mn1 173.7(2) . . ?
N2 C4 N1 102.55(17) . . ?
N2 C4 Mn1 124.78(15) . . ?
N1 C4 Mn1 132.59(15) . . ?
N3 C5 N4 102.61(17) . . ?
N3 C5 Mn1 124.16(14) . . ?
N4 C5 Mn1 133.16(15) . . ?
N3 C6 N2 110.47(16) . . ?
N3 C6 H6A 109.6 . . ?
N2 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
N2 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 N1 106.69(19) . . ?
C8 C7 H7 126.7 . . ?
N1 C7 H7 126.7 . . ?
C7 C8 N2 106.10(18) . . ?
C7 C8 H8 126.9 . . ?
N2 C8 H8 126.9 . . ?
C10 C9 N3 106.13(18) . . ?
C10 C9 H9 126.9 . . ?
N3 C9 H9 126.9 . . ?
C9 C10 N4 106.78(19) . . ?
C9 C10 H10 126.6 . . ?
N4 C10 H10 126.6 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C21 C26 122.51(19) . . ?
C22 C21 N1 118.95(18) . . ?
C26 C21 N1 118.47(19) . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 C27 120.6(2) . . ?
C21 C22 C27 121.8(2) . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H23 119 . . ?
C24 C23 H23 119 . . ?
C25 C24 C23 118.4(2) . . ?
C25 C24 C28 121.0(2) . . ?
C23 C24 C28 120.5(2) . . ?
C24 C25 C26 121.9(2) . . ?
C24 C25 H25 119 . . ?
C26 C25 H25 119 . . ?
C25 C26 C21 117.5(2) . . ?
C25 C26 C29 121.1(2) . . ?
C21 C26 C29 121.4(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 122.7(2) . . ?
C32 C31 N4 118.74(19) . . ?
C36 C31 N4 118.47(19) . . ?
C33 C32 C31 117.53(19) . . ?
C33 C32 C37 121.2(2) . . ?
C31 C32 C37 121.3(2) . . ?
C34 C33 C32 121.9(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.5(2) . . ?
C33 C34 C38 121.2(2) . . ?
C35 C34 C38 120.2(2) . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 117.6(2) . . ?
C35 C36 C39 121.4(2) . . ?
C31 C36 C39 121.0(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 115.16(19) . . ?
C42 C41 B2 123.54(19) . . ?
C46 C41 B2 121.30(19) . . ?
C43 C42 C41 122.7(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.1(2) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C41 122.8(2) . . ?
C45 C46 H46 118.6 . . ?
C41 C46 H46 118.6 . . ?
C52 C51 C56 114.56(19) . . ?
C52 C51 B2 123.44(18) . . ?
C56 C51 B2 121.78(18) . . ?
C53 C52 C51 123.0(2) . . ?
C53 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 118.9(2) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 123.2(2) . . ?
C55 C56 H56 118.4 . . ?
C51 C56 H56 118.4 . . ?
C66 C61 C62 114.77(19) . . ?
C66 C61 B2 123.28(18) . . ?
C62 C61 B2 121.78(18) . . ?
C63 C62 C61 122.8(2) . . ?
C63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C63 118.6(2) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C66 120.3(2) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 123.1(2) . . ?
C65 C66 H66 118.5 . . ?
C61 C66 H66 118.5 . . ?
C72 C71 C76 115.12(19) . . ?
C72 C71 B2 124.41(18) . . ?
C76 C71 B2 120.47(18) . . ?
C73 C72 C71 122.5(2) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C74 C73 C72 120.5(2) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C73 C74 C75 118.8(2) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 119.9(2) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C71 123.2(2) . . ?
C75 C76 H76 118.4 . . ?
C71 C76 H76 118.4 . . ?
Cl2 C80 Cl1 110.8(2) . . ?
Cl2 C80 H80A 109.5 . . ?
Cl1 C80 H80A 109.5 . . ?
Cl2 C80 H80B 109.5 . . ?
Cl1 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
C4 N1 C7 111.87(17) . . ?
C4 N1 C21 125.72(17) . . ?
C7 N1 C21 122.40(17) . . ?
C4 N2 C8 112.77(17) . . ?
C4 N2 C6 123.34(17) . . ?
C8 N2 C6 123.79(17) . . ?
C5 N3 C9 112.56(17) . . ?
C5 N3 C6 123.99(17) . . ?
C9 N3 C6 123.15(17) . . ?
C5 N4 C10 111.91(17) . . ?
C5 N4 C31 125.98(17) . . ?
C10 N4 C31 122.11(17) . . ?
C13 N5 C12 108.04(17) . . ?
C13 N5 C11 108.81(17) . . ?
C12 N5 C11 108.97(17) . . ?
C13 N5 B1 111.81(16) . . ?
C12 N5 B1 107.33(16) . . ?
C11 N5 B1 111.78(16) . . ?
N5 B1 H3 107.0(12) . . ?
N5 B1 H2 107.8(13) . . ?
H3 B1 H2 112.1(18) . . ?
N5 B1 H1 100.9(11) . . ?
H3 B1 H1 116.3(17) . . ?
H2 B1 H1 111.7(18) . . ?
C51 B2 C61 111.63(17) . . ?
C51 B2 C41 110.94(17) . . ?
C61 B2 C41 108.15(16) . . ?
C51 B2 C71 107.98(16) . . ?
C61 B2 C71 110.25(16) . . ?
C41 B2 C71 107.82(16) . . ?
C3 Mn1 C2 88.19(10) . . ?
C3 Mn1 C1 85.80(10) . . ?
C2 Mn1 C1 85.31(9) . . ?
C3 Mn1 C4 93.86(9) . . ?
C2 Mn1 C4 95.17(9) . . ?
C1 Mn1 C4 179.40(9) . . ?
C3 Mn1 C5 98.45(9) . . ?
C2 Mn1 C5 173.31(9) . . ?
C1 Mn1 C5 94.37(9) . . ?
C4 Mn1 C5 85.20(8) . . ?
C3 Mn1 H1 175.3(7) . . ?
C2 Mn1 H1 87.4(7) . . ?
C1 Mn1 H1 95.4(8) . . ?
C4 Mn1 H1 84.9(8) . . ?
C5 Mn1 H1 85.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 N2 0.5(2) . . . . ?
N3 C9 C10 N4 0.6(2) . . . . ?
C26 C21 C22 C23 4.1(3) . . . . ?
N1 C21 C22 C23 -178.94(18) . . . . ?
C26 C21 C22 C27 -173.1(2) . . . . ?
N1 C21 C22 C27 3.9(3) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C27 C22 C23 C24 175.4(2) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C22 C23 C24 C28 179.4(2) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C28 C24 C25 C26 -178.8(2) . . . . ?
C24 C25 C26 C21 0.6(3) . . . . ?
C24 C25 C26 C29 -178.6(2) . . . . ?
C22 C21 C26 C25 -3.5(3) . . . . ?
N1 C21 C26 C25 179.50(18) . . . . ?
C22 C21 C26 C29 175.7(2) . . . . ?
N1 C21 C26 C29 -1.3(3) . . . . ?
C36 C31 C32 C33 3.7(3) . . . . ?
N4 C31 C32 C33 -179.98(18) . . . . ?
C36 C31 C32 C37 -176.4(2) . . . . ?
N4 C31 C32 C37 0.0(3) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C37 C32 C33 C34 179.4(2) . . . . ?
C32 C33 C34 C35 -1.8(3) . . . . ?
C32 C33 C34 C38 178.3(2) . . . . ?
C33 C34 C35 C36 1.4(3) . . . . ?
C38 C34 C35 C36 -178.7(2) . . . . ?
C34 C35 C36 C31 1.4(3) . . . . ?
C34 C35 C36 C39 -175.3(2) . . . . ?
C32 C31 C36 C35 -4.0(3) . . . . ?
N4 C31 C36 C35 179.58(19) . . . . ?
C32 C31 C36 C39 172.6(2) . . . . ?
N4 C31 C36 C39 -3.7(3) . . . . ?
C46 C41 C42 C43 1.1(3) . . . . ?
B2 C41 C42 C43 -178.74(19) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C41 0.6(4) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
B2 C41 C46 C45 178.5(2) . . . . ?
C56 C51 C52 C53 -0.3(3) . . . . ?
B2 C51 C52 C53 174.3(2) . . . . ?
C51 C52 C53 C54 1.6(3) . . . . ?
C52 C53 C54 C55 -1.3(3) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C54 C55 C56 C51 1.6(3) . . . . ?
C52 C51 C56 C55 -1.3(3) . . . . ?
B2 C51 C56 C55 -176.03(19) . . . . ?
C66 C61 C62 C63 0.2(3) . . . . ?
B2 C61 C62 C63 175.59(19) . . . . ?
C61 C62 C63 C64 0.2(3) . . . . ?
C62 C63 C64 C65 0.1(3) . . . . ?
C63 C64 C65 C66 -0.8(3) . . . . ?
C64 C65 C66 C61 1.2(3) . . . . ?
C62 C61 C66 C65 -0.9(3) . . . . ?
B2 C61 C66 C65 -176.23(18) . . . . ?
C76 C71 C72 C73 1.3(3) . . . . ?
B2 C71 C72 C73 -178.04(19) . . . . ?
C71 C72 C73 C74 -0.3(3) . . . . ?
C72 C73 C74 C75 -0.5(3) . . . . ?
C73 C74 C75 C76 0.2(3) . . . . ?
C74 C75 C76 C71 1.0(3) . . . . ?
C72 C71 C76 C75 -1.7(3) . . . . ?
B2 C71 C76 C75 177.72(19) . . . . ?
N2 C4 N1 C7 0.5(2) . . . . ?
Mn1 C4 N1 C7 177.22(16) . . . . ?
N2 C4 N1 C21 179.21(18) . . . . ?
Mn1 C4 N1 C21 -4.1(3) . . . . ?
C8 C7 N1 C4 -0.7(2) . . . . ?
C8 C7 N1 C21 -179.42(19) . . . . ?
C22 C21 N1 C4 94.2(2) . . . . ?
C26 C21 N1 C4 -88.7(3) . . . . ?
C22 C21 N1 C7 -87.2(3) . . . . ?
C26 C21 N1 C7 89.9(2) . . . . ?
N1 C4 N2 C8 -0.2(2) . . . . ?
Mn1 C4 N2 C8 -177.22(14) . . . . ?
N1 C4 N2 C6 -176.75(17) . . . . ?
Mn1 C4 N2 C6 6.2(3) . . . . ?
C7 C8 N2 C4 -0.2(2) . . . . ?
C7 C8 N2 C6 176.35(18) . . . . ?
N3 C6 N2 C4 -50.1(2) . . . . ?
N3 C6 N2 C8 133.65(19) . . . . ?
N4 C5 N3 C9 0.9(2) . . . . ?
Mn1 C5 N3 C9 -176.47(14) . . . . ?
N4 C5 N3 C6 174.68(17) . . . . ?
Mn1 C5 N3 C6 -2.6(3) . . . . ?
C10 C9 N3 C5 -0.9(2) . . . . ?
C10 C9 N3 C6 -174.81(19) . . . . ?
N2 C6 N3 C5 48.3(3) . . . . ?
N2 C6 N3 C9 -138.56(19) . . . . ?
N3 C5 N4 C10 -0.5(2) . . . . ?
Mn1 C5 N4 C10 176.49(16) . . . . ?
N3 C5 N4 C31 178.73(18) . . . . ?
Mn1 C5 N4 C31 -4.3(3) . . . . ?
C9 C10 N4 C5 -0.1(2) . . . . ?
C9 C10 N4 C31 -179.30(19) . . . . ?
C32 C31 N4 C5 100.9(2) . . . . ?
C36 C31 N4 C5 -82.6(3) . . . . ?
C32 C31 N4 C10 -79.9(3) . . . . ?
C36 C31 N4 C10 96.6(2) . . . . ?
C52 C51 B2 C61 145.68(19) . . . . ?
C56 C51 B2 C61 -40.1(3) . . . . ?
C52 C51 B2 C41 25.0(3) . . . . ?
C56 C51 B2 C41 -160.79(18) . . . . ?
C52 C51 B2 C71 -93.0(2) . . . . ?
C56 C51 B2 C71 81.3(2) . . . . ?
C66 C61 B2 C51 -26.0(3) . . . . ?
C62 C61 B2 C51 159.04(18) . . . . ?
C66 C61 B2 C41 96.4(2) . . . . ?
C62 C61 B2 C41 -78.6(2) . . . . ?
C66 C61 B2 C71 -145.98(19) . . . . ?
C62 C61 B2 C71 39.0(2) . . . . ?
C42 C41 B2 C51 107.9(2) . . . . ?
C46 C41 B2 C51 -71.9(2) . . . . ?
C42 C41 B2 C61 -14.8(3) . . . . ?
C46 C41 B2 C61 165.39(19) . . . . ?
C42 C41 B2 C71 -134.0(2) . . . . ?
C46 C41 B2 C71 46.2(2) . . . . ?
C72 C71 B2 C51 -19.0(3) . . . . ?
C76 C71 B2 C51 161.67(18) . . . . ?
C72 C71 B2 C61 103.2(2) . . . . ?
C76 C71 B2 C61 -76.1(2) . . . . ?
C72 C71 B2 C41 -138.9(2) . . . . ?
C76 C71 B2 C41 41.7(2) . . . . ?




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
