# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2092735'
loop_
_audit_author_name
_audit_author_address
'Noel Lugan'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_date             2019-03-14T14:53:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C12 H13 Mn N2 O2'
_chemical_formula_sum            'C24 H26 Mn2 N4 O4'
_chemical_formula_weight         544.37

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3975(8)
_cell_length_b                   20.5591(13)
_cell_length_c                   8.7407(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.615(3)
_cell_angle_gamma                90
_cell_volume                     2407.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      1.80
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      36.29
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1120

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

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_T_max  0.7456

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

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_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  0.0272
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_number            80410
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.497
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             4916
_reflns_number_gt                4474
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_collection       'Apex2 v.2 (Bruker, 2012)'
_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   geom

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

_shelx_SHELXL_version_number     2014/7
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+6.9400P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4916
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.04
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   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'
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 0.006 '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
C1A C 0.1081(2) 0.71786(14) -0.1031(3) 0.0245(6) Uani 1 1 d . . . . .
C1B C 0.5154(2) 0.63518(16) 0.6615(4) 0.0295(7) Uani 1 1 d . . . . .
C2A C 0.0098(2) 0.63442(15) 0.0266(4) 0.0261(6) Uani 1 1 d . . . . .
C2B C 0.6076(3) 0.72087(16) 0.8020(4) 0.0317(7) Uani 1 1 d . . . . .
C3A C 0.2110(2) 0.63606(13) 0.0970(3) 0.0202(6) Uani 1 1 d . . . . .
C3B C 0.7179(2) 0.63596(14) 0.6206(3) 0.0226(6) Uani 1 1 d . . . . .
C4A C 0.3467(2) 0.65569(16) 0.2503(4) 0.0289(7) Uani 1 1 d . . . . .
H4A H 0.4088 0.6728 0.2851 0.035 Uiso 1 1 calc R U . . .
C4B C 0.8053(3) 0.6100(2) 0.4072(4) 0.0427(9) Uani 1 1 d . . . . .
H4B H 0.8221 0.59 0.3129 0.051 Uiso 1 1 calc R U . . .
C5A C 0.2877(2) 0.61437(16) 0.3254(3) 0.0279(6) Uani 1 1 d . . . . .
H5A H 0.2998 0.5966 0.4242 0.033 Uiso 1 1 calc R U . . .
C5B C 0.8592(3) 0.6537(2) 0.4832(4) 0.0422(9) Uani 1 1 d . . . . .
H5B H 0.9219 0.6709 0.4539 0.051 Uiso 1 1 calc R U . . .
C6A C 0.3415(3) 0.71301(18) -0.0003(4) 0.0386(8) Uani 1 1 d . . . . .
H6A1 H 0.3633 0.6884 -0.09 0.058 Uiso 1 1 calc R U . . .
H6A2 H 0.3989 0.7357 0.0453 0.058 Uiso 1 1 calc R U . . .
H6A3 H 0.2909 0.7449 -0.0316 0.058 Uiso 1 1 calc R U . . .
C6B C 0.6414(3) 0.55543(19) 0.4372(4) 0.0439(9) Uani 1 1 d . . . . .
H6B1 H 0.6103 0.5342 0.525 0.066 Uiso 1 1 calc R U . . .
H6B2 H 0.67 0.5223 0.3699 0.066 Uiso 1 1 calc R U . . .
H6B3 H 0.5909 0.5805 0.3806 0.066 Uiso 1 1 calc R U . . .
C7A C 0.1234(2) 0.56099(16) 0.2785(4) 0.0313(7) Uani 1 1 d . . . . .
H7A1 H 0.07 0.5879 0.3206 0.047 Uiso 1 1 calc R U . . .
H7A2 H 0.1469 0.5303 0.3567 0.047 Uiso 1 1 calc R U . . .
H7A3 H 0.0978 0.5369 0.1897 0.047 Uiso 1 1 calc R U . . .
C7B C 0.8420(3) 0.71609(19) 0.7269(5) 0.0426(9) Uani 1 1 d . . . . .
H7B1 H 0.7942 0.752 0.7348 0.064 Uiso 1 1 calc R U . . .
H7B2 H 0.907 0.7331 0.6956 0.064 Uiso 1 1 calc R U . . .
H7B3 H 0.8489 0.6946 0.8265 0.064 Uiso 1 1 calc R U . . .
C11A C 0.2123(3) 0.55508(17) -0.1671(4) 0.0361(8) Uani 1 1 d . . . . .
H11A H 0.2673 0.537 -0.1124 0.043 Uiso 1 1 calc R U . . .
C11B C 0.7162(3) 0.5692(3) 0.9066(5) 0.0591(13) Uani 1 1 d . . . . .
H11B H 0.7812 0.5582 0.8723 0.071 Uiso 1 1 calc R U . . .
C12A C 0.2170(3) 0.60830(18) -0.2677(4) 0.0348(8) Uani 1 1 d . . . . .
H12A H 0.275 0.6325 -0.2928 0.042 Uiso 1 1 calc R U . . .
C12B C 0.6278(5) 0.53709(19) 0.8649(5) 0.0633(15) Uani 1 1 d . . . . .
H12B H 0.6217 0.5003 0.7996 0.076 Uiso 1 1 calc R U . . .
C13A C 0.1188(3) 0.61923(16) -0.3247(3) 0.0335(7) Uani 1 1 d . . . . .
H13A H 0.0996 0.6521 -0.3954 0.04 Uiso 1 1 calc R U . . .
C13B C 0.5481(3) 0.5709(2) 0.9407(5) 0.0491(10) Uani 1 1 d . . . . .
H13B H 0.4789 0.5609 0.9345 0.059 Uiso 1 1 calc R U . . .
C14A C 0.0553(3) 0.57334(16) -0.2590(4) 0.0327(7) Uani 1 1 d . . . . .
H14A H -0.0146 0.5696 -0.2767 0.039 Uiso 1 1 calc R U . . .
C14B C 0.5919(3) 0.6208(2) 1.0243(4) 0.0444(9) Uani 1 1 d . . . . .
H14B H 0.5575 0.6515 1.0855 0.053 Uiso 1 1 calc R U . . .
C15A C 0.1146(3) 0.53317(16) -0.1606(4) 0.0342(7) Uani 1 1 d . . . . .
H15A H 0.0912 0.4977 -0.1012 0.041 Uiso 1 1 calc R U . . .
C15B C 0.6942(3) 0.6184(2) 1.0038(4) 0.0524(11) Uani 1 1 d . . . . .
H15B H 0.7415 0.6467 1.0505 0.063 Uiso 1 1 calc R U . . .
Mn1A Mn 0.11913(3) 0.63284(2) -0.08311(5) 0.01774(11) Uani 1 1 d . . . . .
Mn1B Mn 0.61872(3) 0.63554(2) 0.78728(5) 0.01965(12) Uani 1 1 d . . . . .
N1A N 0.29940(18) 0.66867(12) 0.1113(3) 0.0243(5) Uani 1 1 d . . . . .
N1B N 0.7203(2) 0.59899(14) 0.4911(3) 0.0304(6) Uani 1 1 d . . . . .
N2A N 0.20578(18) 0.60241(12) 0.2319(3) 0.0225(5) Uani 1 1 d . . . . .
N2B N 0.80620(19) 0.66952(14) 0.6141(3) 0.0300(6) Uani 1 1 d . . . . .
O1A O 0.09518(19) 0.77335(11) -0.1213(3) 0.0399(6) Uani 1 1 d . . . . .
O1B O 0.44400(19) 0.63487(16) 0.5852(3) 0.0525(8) Uani 1 1 d . . . . .
O2A O -0.06495(18) 0.63596(13) 0.0914(3) 0.0431(6) Uani 1 1 d . . . . .
O2B O 0.5944(2) 0.77626(12) 0.8181(4) 0.0546(8) 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
C1A O1A 1.165(4) . ?
C1A Mn1A 1.763(3) . ?
C1B O1B 1.160(4) . ?
C1B Mn1B 1.758(3) . ?
C2A O2A 1.157(4) . ?
C2A Mn1A 1.759(3) . ?
C2B O2B 1.161(4) . ?
C2B Mn1B 1.765(3) . ?
C3A N1A 1.366(4) . ?
C3A N2A 1.369(4) . ?
C3A Mn1A 1.989(3) . ?
C3B N1B 1.364(4) . ?
C3B N2B 1.371(4) . ?
C3B Mn1B 1.983(3) . ?
C4A C5A 1.337(5) . ?
C4A N1A 1.390(4) . ?
C4A H4A 0.95 . ?
C4B C5B 1.327(6) . ?
C4B N1B 1.380(4) . ?
C4B H4B 0.95 . ?
C5A N2A 1.384(4) . ?
C5A H5A 0.95 . ?
C5B N2B 1.391(4) . ?
C5B H5B 0.95 . ?
C6A N1A 1.454(4) . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
C6A H6A3 0.98 . ?
C6B N1B 1.460(5) . ?
C6B H6B1 0.98 . ?
C6B H6B2 0.98 . ?
C6B H6B3 0.98 . ?
C7A N2A 1.456(4) . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
C7B N2B 1.452(5) . ?
C7B H7B1 0.98 . ?
C7B H7B2 0.98 . ?
C7B H7B3 0.98 . ?
C11A C15A 1.387(5) . ?
C11A C12A 1.405(5) . ?
C11A Mn1A 2.162(3) . ?
C11A H11A 0.95 . ?
C11B C15B 1.356(7) . ?
C11B C12B 1.400(7) . ?
C11B Mn1B 2.151(4) . ?
C11B H11B 0.95 . ?
C12A C13A 1.419(5) . ?
C12A Mn1A 2.150(3) . ?
C12A H12A 0.95 . ?
C12B C13B 1.442(6) . ?
C12B Mn1B 2.138(4) . ?
C12B H12B 0.95 . ?
C13A C14A 1.398(5) . ?
C13A Mn1A 2.130(3) . ?
C13A H13A 0.95 . ?
C13B C14B 1.387(6) . ?
C13B Mn1B 2.118(3) . ?
C13B H13B 0.95 . ?
C14A C15A 1.428(5) . ?
C14A Mn1A 2.137(3) . ?
C14A H14A 0.95 . ?
C14B C15B 1.385(6) . ?
C14B Mn1B 2.128(3) . ?
C14B H14B 0.95 . ?
C15A Mn1A 2.159(3) . ?
C15A H15A 0.95 . ?
C15B Mn1B 2.165(4) . ?
C15B H15B 0.95 . ?

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
O1A C1A Mn1A 175.6(3) . . ?
O1B C1B Mn1B 176.4(3) . . ?
O2A C2A Mn1A 176.3(3) . . ?
O2B C2B Mn1B 175.1(3) . . ?
N1A C3A N2A 102.8(2) . . ?
N1A C3A Mn1A 128.2(2) . . ?
N2A C3A Mn1A 128.9(2) . . ?
N1B C3B N2B 102.6(3) . . ?
N1B C3B Mn1B 129.0(2) . . ?
N2B C3B Mn1B 128.1(2) . . ?
C5A C4A N1A 106.5(3) . . ?
C5A C4A H4A 126.8 . . ?
N1A C4A H4A 126.8 . . ?
C5B C4B N1B 107.0(3) . . ?
C5B C4B H4B 126.5 . . ?
N1B C4B H4B 126.5 . . ?
C4A C5A N2A 107.0(3) . . ?
C4A C5A H5A 126.5 . . ?
N2A C5A H5A 126.5 . . ?
C4B C5B N2B 106.9(3) . . ?
C4B C5B H5B 126.5 . . ?
N2B C5B H5B 126.5 . . ?
N1A C6A H6A1 109.5 . . ?
N1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
N1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
N1B C6B H6B1 109.5 . . ?
N1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
N1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
N2A C7A H7A1 109.5 . . ?
N2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
N2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N2B C7B H7B1 109.5 . . ?
N2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
N2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C15A C11A C12A 109.1(3) . . ?
C15A C11A Mn1A 71.17(19) . . ?
C12A C11A Mn1A 70.50(18) . . ?
C15A C11A H11A 125.5 . . ?
C12A C11A H11A 125.5 . . ?
Mn1A C11A H11A 124.5 . . ?
C15B C11B C12B 109.0(4) . . ?
C15B C11B Mn1B 72.2(2) . . ?
C12B C11B Mn1B 70.4(2) . . ?
C15B C11B H11B 125.5 . . ?
C12B C11B H11B 125.5 . . ?
Mn1B C11B H11B 123.4 . . ?
C11A C12A C13A 107.2(3) . . ?
C11A C12A Mn1A 71.45(18) . . ?
C13A C12A Mn1A 69.89(18) . . ?
C11A C12A H12A 126.4 . . ?
C13A C12A H12A 126.4 . . ?
Mn1A C12A H12A 123.9 . . ?
C11B C12B C13B 106.4(4) . . ?
C11B C12B Mn1B 71.5(2) . . ?
C13B C12B Mn1B 69.5(2) . . ?
C11B C12B H12B 126.8 . . ?
C13B C12B H12B 126.8 . . ?
Mn1B C12B H12B 123.9 . . ?
C14A C13A C12A 108.4(3) . . ?
C14A C13A Mn1A 71.12(18) . . ?
C12A C13A Mn1A 71.38(18) . . ?
C14A C13A H13A 125.8 . . ?
C12A C13A H13A 125.8 . . ?
Mn1A C13A H13A 123.3 . . ?
C14B C13B C12B 106.7(4) . . ?
C14B C13B Mn1B 71.3(2) . . ?
C12B C13B Mn1B 70.9(2) . . ?
C14B C13B H13B 126.7 . . ?
C12B C13B H13B 126.7 . . ?
Mn1B C13B H13B 122.8 . . ?
C13A C14A C15A 107.4(3) . . ?
C13A C14A Mn1A 70.61(18) . . ?
C15A C14A Mn1A 71.42(18) . . ?
C13A C14A H14A 126.3 . . ?
C15A C14A H14A 126.3 . . ?
Mn1A C14A H14A 123.3 . . ?
C15B C14B C13B 108.6(4) . . ?
C15B C14B Mn1B 72.6(2) . . ?
C13B C14B Mn1B 70.6(2) . . ?
C15B C14B H14B 125.7 . . ?
C13B C14B H14B 125.7 . . ?
Mn1B C14B H14B 122.8 . . ?
C11A C15A C14A 107.9(3) . . ?
C11A C15A Mn1A 71.40(19) . . ?
C14A C15A Mn1A 69.74(18) . . ?
C11A C15A H15A 126.1 . . ?
C14A C15A H15A 126.1 . . ?
Mn1A C15A H15A 124.4 . . ?
C11B C15B C14B 109.3(4) . . ?
C11B C15B Mn1B 71.1(2) . . ?
C14B C15B Mn1B 69.7(2) . . ?
C11B C15B H15B 125.3 . . ?
C14B C15B H15B 125.3 . . ?
Mn1B C15B H15B 125.4 . . ?
C2A Mn1A C1A 88.09(14) . . ?
C2A Mn1A C3A 94.55(13) . . ?
C1A Mn1A C3A 95.50(13) . . ?
C2A Mn1A C13A 123.38(14) . . ?
C1A Mn1A C13A 91.87(13) . . ?
C3A Mn1A C13A 141.60(13) . . ?
C2A Mn1A C14A 94.23(14) . . ?
C1A Mn1A C14A 117.64(13) . . ?
C3A Mn1A C14A 145.93(12) . . ?
C13A Mn1A C14A 38.26(13) . . ?
C2A Mn1A C12A 158.64(14) . . ?
C1A Mn1A C12A 102.08(14) . . ?
C3A Mn1A C12A 102.98(12) . . ?
C13A Mn1A C12A 38.73(13) . . ?
C14A Mn1A C12A 64.42(13) . . ?
C2A Mn1A C15A 99.66(14) . . ?
C1A Mn1A C15A 155.25(13) . . ?
C3A Mn1A C15A 107.16(12) . . ?
C13A Mn1A C15A 64.19(13) . . ?
C14A Mn1A C15A 38.84(13) . . ?
C12A Mn1A C15A 63.71(14) . . ?
C2A Mn1A C11A 133.31(14) . . ?
C1A Mn1A C11A 138.38(14) . . ?
C3A Mn1A C11A 86.48(12) . . ?
C13A Mn1A C11A 63.97(13) . . ?
C14A Mn1A C11A 63.93(13) . . ?
C12A Mn1A C11A 38.04(14) . . ?
C15A Mn1A C11A 37.44(14) . . ?
C1B Mn1B C2B 89.05(16) . . ?
C1B Mn1B C3B 94.01(13) . . ?
C2B Mn1B C3B 96.14(14) . . ?
C1B Mn1B C13B 92.23(16) . . ?
C2B Mn1B C13B 122.61(17) . . ?
C3B Mn1B C13B 140.84(15) . . ?
C1B Mn1B C14B 117.90(16) . . ?
C2B Mn1B C14B 93.16(15) . . ?
C3B Mn1B C14B 146.89(14) . . ?
C13B Mn1B C14B 38.12(17) . . ?
C1B Mn1B C12B 103.67(19) . . ?
C2B Mn1B C12B 157.26(16) . . ?
C3B Mn1B C12B 101.58(16) . . ?
C13B Mn1B C12B 39.60(18) . . ?
C14B Mn1B C12B 64.28(16) . . ?
C1B Mn1B C11B 140.4(2) . . ?
C2B Mn1B C11B 130.3(2) . . ?
C3B Mn1B C11B 87.17(14) . . ?
C13B Mn1B C11B 64.42(17) . . ?
C14B Mn1B C11B 62.99(16) . . ?
C12B Mn1B C11B 38.1(2) . . ?
C1B Mn1B C15B 154.54(16) . . ?
C2B Mn1B C15B 97.88(17) . . ?
C3B Mn1B C15B 109.44(15) . . ?
C13B Mn1B C15B 63.39(17) . . ?
C14B Mn1B C15B 37.62(16) . . ?
C12B Mn1B C15B 62.86(19) . . ?
C11B Mn1B C15B 36.62(18) . . ?
C3A N1A C4A 111.9(3) . . ?
C3A N1A C6A 126.1(3) . . ?
C4A N1A C6A 122.0(3) . . ?
C3B N1B C4B 112.1(3) . . ?
C3B N1B C6B 125.9(3) . . ?
C4B N1B C6B 121.9(3) . . ?
C3A N2A C5A 111.8(2) . . ?
C3A N2A C7A 125.6(2) . . ?
C5A N2A C7A 122.5(3) . . ?
C3B N2B C5B 111.3(3) . . ?
C3B N2B C7B 125.6(3) . . ?
C5B N2B C7B 123.0(3) . . ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Et2O'
_chemical_properties_physical    Air-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_complex_[2]BF4
_database_code_depnum_ccdc_archive 'CCDC 2092738'
loop_
_audit_author_name
_audit_author_address
'Noel Lugan'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_date             2019-03-27T16:32:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C20 H21 B F4 Mn N2 O2'
_chemical_formula_moiety         'C21 H23 Mn N2 O2, B F4'
_chemical_formula_weight         463.14

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

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.160(5)
_cell_length_b                   11.501(5)
_cell_length_c                   11.720(5)
_cell_angle_alpha                88.848(5)
_cell_angle_beta                 76.657(5)
_cell_angle_gamma                74.499(5)
_cell_volume                     1030.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2
_cell_measurement_reflns_used    25747
_cell_measurement_theta_min      2.9559
_cell_measurement_theta_max      31.9279

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

_exptl_crystal_description       platelated
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             474

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

_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_min  0.73715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

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

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0075
_diffrn_reflns_number            77840
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             4214
_reflns_number_gt                4126
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
        (compiled May 29 2009,17:40:42)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
        (compiled May 29 2009,17:40:42)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
        (compiled May 29 2009,17:40:42)
;

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+0.6914P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4214
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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 0.69412(16) 0.40886(11) 0.81486(11) 0.0183(2) Uani 1 1 d . . . . .
C2 C 0.51479(17) 0.35133(11) 0.70094(11) 0.0182(2) Uani 1 1 d . . . . .
C3 C 0.79169(15) 0.14757(10) 0.73638(10) 0.0138(2) Uani 1 1 d . . . . .
C4 C 0.88748(19) -0.02042(11) 0.83408(12) 0.0227(3) Uani 1 1 d . . . . .
H4 H 0.9378 -0.0713 0.8889 0.027 Uiso 1 1 calc R U . . .
C5 C 0.81989(19) -0.05375(11) 0.74962(12) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.8131 -0.1327 0.7334 0.027 Uiso 1 1 calc R U . . .
C6 C 0.68297(18) 0.04915(11) 0.58998(11) 0.0213(3) Uani 1 1 d . . . . .
H62 H 0.594 0.1258 0.5905 0.032 Uiso 1 1 calc R U . . .
H61 H 0.6284 -0.0177 0.5954 0.032 Uiso 1 1 calc R U . . .
H63 H 0.7738 0.0389 0.517 0.032 Uiso 1 1 calc R U . . .
C11 C 0.85496(16) 0.46018(11) 0.59067(11) 0.0175(2) Uani 1 1 d . . . . .
H11 H 0.8261 0.5401 0.6233 0.021 Uiso 1 1 calc R U . . .
C12 C 0.76687(16) 0.41815(11) 0.51667(10) 0.0178(2) Uani 1 1 d . . . . .
H12 H 0.6686 0.4651 0.4907 0.021 Uiso 1 1 calc R U . . .
C13 C 0.85026(17) 0.29356(11) 0.48760(11) 0.0187(2) Uani 1 1 d . . . . .
H13 H 0.8174 0.2427 0.4392 0.022 Uiso 1 1 calc R U . . .
C14 C 0.99159(16) 0.25897(11) 0.54401(11) 0.0188(2) Uani 1 1 d . . . . .
H14 H 1.0702 0.1807 0.5397 0.023 Uiso 1 1 calc R U . . .
C15 C 0.99503(16) 0.36167(11) 0.60790(11) 0.0183(2) Uani 1 1 d . . . . .
H15 H 1.076 0.3643 0.6538 0.022 Uiso 1 1 calc R U . . .
C21 C 0.90914(16) 0.17511(10) 0.90957(10) 0.0148(2) Uani 1 1 d . . . . .
C22 C 0.77694(16) 0.22422(11) 1.00909(11) 0.0178(2) Uani 1 1 d . . . . .
C23 C 0.81484(17) 0.29526(11) 1.08945(11) 0.0188(2) Uani 1 1 d . . . . .
H23 H 0.7269 0.3296 1.1574 0.023 Uiso 1 1 calc R U . . .
C24 C 0.97859(17) 0.31691(11) 1.07215(11) 0.0177(2) Uani 1 1 d . . . . .
C25 C 1.10845(16) 0.26327(11) 0.97338(11) 0.0170(2) Uani 1 1 d . . . . .
H25 H 1.2208 0.2769 0.9619 0.02 Uiso 1 1 calc R U . . .
C26 C 1.07798(16) 0.19013(10) 0.89102(10) 0.0155(2) Uani 1 1 d . . . . .
C27 C 0.59778(18) 0.20312(14) 1.02902(12) 0.0265(3) Uani 1 1 d . . . . .
H273 H 0.5267 0.2395 1.1055 0.04 Uiso 1 1 calc R U . . .
H272 H 0.6093 0.1161 1.0275 0.04 Uiso 1 1 calc R U . . .
H271 H 0.5411 0.24 0.967 0.04 Uiso 1 1 calc R U . . .
C28 C 1.01559(19) 0.39576(12) 1.15955(12) 0.0247(3) Uani 1 1 d . . . . .
H283 H 1.0046 0.4773 1.1303 0.037 Uiso 1 1 calc R U . . .
H282 H 1.1346 0.3614 1.1699 0.037 Uiso 1 1 calc R U . . .
H281 H 0.9316 0.3997 1.2351 0.037 Uiso 1 1 calc R U . . .
C29 C 1.22374(17) 0.12668(12) 0.78884(12) 0.0215(3) Uani 1 1 d . . . . .
H291 H 1.208 0.168 0.7166 0.032 Uiso 1 1 calc R U . . .
H293 H 1.2208 0.0427 0.7806 0.032 Uiso 1 1 calc R U . . .
H292 H 1.3367 0.1284 0.8033 0.032 Uiso 1 1 calc R U . . .
N1 N 0.86923(14) 0.10313(9) 0.82540(9) 0.0159(2) Uani 1 1 d . . . . .
N2 N 0.76186(14) 0.04969(9) 0.69059(9) 0.0165(2) Uani 1 1 d . . . . .
O1 O 0.65110(14) 0.47406(9) 0.89498(8) 0.0277(2) Uani 1 1 d . . . . .
O2 O 0.36551(12) 0.37823(9) 0.72130(10) 0.0287(2) Uani 1 1 d . . . . .
F1 F 0.61136(11) 0.15232(7) 0.34287(7) 0.02921(19) Uani 1 1 d . . . . .
F2 F 0.53032(11) 0.35797(7) 0.35616(8) 0.0318(2) Uani 1 1 d . . . . .
F3 F 0.34519(11) 0.25799(7) 0.31302(8) 0.02888(19) Uani 1 1 d . . . . .
F4 F 0.39537(11) 0.25277(10) 0.49599(7) 0.0383(2) Uani 1 1 d . . . . .
Mn1 Mn 0.75340(2) 0.31713(2) 0.67679(2) 0.01169(6) Uani 1 1 d . . . . .
B1 B 0.47121(19) 0.25475(13) 0.37715(12) 0.0182(3) 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 1.1413(17) . ?
C1 Mn1 1.8439(14) . ?
C1 C21 3.1298(19) . ?
C2 O2 1.1419(18) . ?
C2 Mn1 1.8348(17) . ?
C3 N2 1.3585(16) . ?
C3 N1 1.3640(16) . ?
C3 Mn1 2.0270(14) . ?
C4 C5 1.3459(19) . ?
C4 N1 1.3927(17) . ?
C5 N2 1.3911(16) . ?
C6 N2 1.4689(16) . ?
C11 C12 1.4117(18) . ?
C11 C15 1.4269(18) . ?
C11 Mn1 2.1652(14) . ?
C12 C13 1.4226(18) . ?
C12 Mn1 2.1838(14) . ?
C13 C14 1.4217(19) . ?
C13 Mn1 2.1715(15) . ?
C14 C15 1.4211(19) . ?
C14 Mn1 2.1442(15) . ?
C15 Mn1 2.1425(16) . ?
C21 C26 1.4009(19) . ?
C21 C22 1.4012(18) . ?
C21 N1 1.4456(16) . ?
C22 C23 1.3966(18) . ?
C22 C27 1.510(2) . ?
C23 C24 1.393(2) . ?
C24 C25 1.3987(19) . ?
C24 C28 1.5130(18) . ?
C25 C26 1.3988(18) . ?
C26 C29 1.5149(18) . ?
F1 B1 1.3942(17) . ?
F2 B1 1.3936(17) . ?
F3 B1 1.3996(17) . ?
F4 B1 1.3899(17) . ?

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 173.94(11) . . ?
O1 C1 C21 101.79(10) . . ?
Mn1 C1 C21 84.24(6) . . ?
O2 C2 Mn1 175.55(12) . . ?
N2 C3 N1 104.08(10) . . ?
N2 C3 Mn1 128.25(9) . . ?
N1 C3 Mn1 127.41(9) . . ?
C5 C4 N1 106.63(11) . . ?
C4 C5 N2 106.80(11) . . ?
C12 C11 C15 108.03(11) . . ?
C12 C11 Mn1 71.77(7) . . ?
C15 C11 Mn1 69.80(8) . . ?
C11 C12 C13 108.43(11) . . ?
C11 C12 Mn1 70.35(7) . . ?
C13 C12 Mn1 70.47(7) . . ?
C14 C13 C12 107.62(11) . . ?
C14 C13 Mn1 69.73(7) . . ?
C12 C13 Mn1 71.40(7) . . ?
C15 C14 C13 108.23(11) . . ?
C15 C14 Mn1 70.57(7) . . ?
C13 C14 Mn1 71.81(8) . . ?
C14 C15 C11 107.69(11) . . ?
C14 C15 Mn1 70.70(7) . . ?
C11 C15 Mn1 71.52(8) . . ?
C26 C21 C22 122.60(11) . . ?
C26 C21 N1 119.40(11) . . ?
C22 C21 N1 117.97(11) . . ?
C26 C21 C1 104.30(8) . . ?
C22 C21 C1 77.74(8) . . ?
N1 C21 C1 89.46(7) . . ?
C23 C22 C21 117.92(12) . . ?
C23 C22 C27 120.54(12) . . ?
C21 C22 C27 121.54(12) . . ?
C24 C23 C22 121.47(12) . . ?
C23 C24 C25 118.77(12) . . ?
C23 C24 C28 120.47(12) . . ?
C25 C24 C28 120.75(12) . . ?
C24 C25 C26 122.03(12) . . ?
C25 C26 C21 117.12(11) . . ?
C25 C26 C29 121.06(12) . . ?
C21 C26 C29 121.78(11) . . ?
C3 N1 C4 111.17(10) . . ?
C3 N1 C21 125.22(10) . . ?
C4 N1 C21 123.22(10) . . ?
C3 N2 C5 111.33(11) . . ?
C3 N2 C6 125.66(10) . . ?
C5 N2 C6 123.00(10) . . ?
C2 Mn1 C1 81.93(6) . . ?
C2 Mn1 C3 96.63(5) . . ?
C1 Mn1 C3 101.55(6) . . ?
C2 Mn1 C15 150.97(5) . . ?
C1 Mn1 C15 95.87(5) . . ?
C3 Mn1 C15 112.09(5) . . ?
C2 Mn1 C14 142.60(6) . . ?
C1 Mn1 C14 132.77(6) . . ?
C3 Mn1 C14 89.88(5) . . ?
C15 Mn1 C14 38.72(5) . . ?
C2 Mn1 C11 112.37(5) . . ?
C1 Mn1 C11 87.46(6) . . ?
C3 Mn1 C11 150.65(5) . . ?
C15 Mn1 C11 38.68(5) . . ?
C14 Mn1 C11 64.49(5) . . ?
C2 Mn1 C13 104.83(5) . . ?
C1 Mn1 C13 151.28(5) . . ?
C3 Mn1 C13 105.24(5) . . ?
C15 Mn1 C13 64.53(5) . . ?
C14 Mn1 C13 38.46(5) . . ?
C11 Mn1 C13 64.04(5) . . ?
C2 Mn1 C12 90.56(5) . . ?
C1 Mn1 C12 115.52(6) . . ?
C3 Mn1 C12 142.89(5) . . ?
C15 Mn1 C12 64.13(5) . . ?
C14 Mn1 C12 64.06(5) . . ?
C11 Mn1 C12 37.88(5) . . ?
C13 Mn1 C12 38.13(5) . . ?
F4 B1 F2 109.41(11) . . ?
F4 B1 F1 109.93(11) . . ?
F2 B1 F1 109.56(12) . . ?
F4 B1 F3 108.99(12) . . ?
F2 B1 F3 108.90(11) . . ?
F1 B1 F3 110.03(11) . . ?

# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
####################################################################### 
# 
# 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_[3]BF4
_database_code_depnum_ccdc_archive 'CCDC 2092739'
loop_
_audit_author_name
_audit_author_address
'Noel Lugan'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_date             2019-03-27T17:39:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C28 H29 B F4 Mn N2 O2'
_chemical_formula_moiety         'C28 H29 Mn N2 O2, B F4'
_chemical_formula_weight         567.28

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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'
'-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                   23.385(5)
_cell_length_b                   22.343(5)
_cell_length_c                   13.538(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.785(5)
_cell_angle_gamma                90
_cell_volume                     6139(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      26.370
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             2344

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

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.970

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

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          X-ray
_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  0.0522
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_number            81174
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.516
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             6282
_reflns_number_gt                5117
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_collection       'Apex2 v.2 (Bruker, 2012)'
_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   geom

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

_shelx_SHELXL_version_number     2014/7
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1052P)²+18.2653P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6282
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1792
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.561
_refine_diff_density_min         -0.53
_refine_diff_density_rms         0.113

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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 0.32841(16) 0.06972(15) 0.4344(3) 0.0282(7) Uani 1 1 d . . . . .
C2 C 0.20985(15) 0.06169(14) 0.3687(3) 0.0255(6) Uani 1 1 d . . . . .
C3 C 0.24569(14) 0.11718(13) 0.2063(2) 0.0191(6) Uani 1 1 d . . . . .
C4 C 0.26032(19) 0.1147(2) 0.0525(3) 0.0431(10) Uani 1 1 d . . . . .
H5 H 0.2815 0.1138 0.0081 0.052 Uiso 1 1 calc R U . . .
C5 C 0.19545(18) 0.1167(2) 0.0140(3) 0.0428(10) Uani 1 1 d . . . . .
H4 H 0.1616 0.1169 -0.0635 0.051 Uiso 1 1 calc R U . . .
C11 C 0.25962(16) 0.21942(14) 0.3551(3) 0.0285(7) Uani 1 1 d . . . . .
H11 H 0.255 0.2412 0.2913 0.034 Uiso 1 1 calc R U . . .
C12 C 0.20734(16) 0.20032(14) 0.3724(3) 0.0281(7) Uani 1 1 d . . . . .
H12 H 0.1616 0.2062 0.3216 0.034 Uiso 1 1 calc R U . . .
C13 C 0.23584(16) 0.17083(15) 0.4794(3) 0.0292(7) Uani 1 1 d . . . . .
H13 H 0.2123 0.154 0.5131 0.035 Uiso 1 1 calc R U . . .
C14 C 0.30446(16) 0.17070(15) 0.5271(3) 0.0288(7) Uani 1 1 d . . . . .
H14 H 0.3355 0.1539 0.5984 0.035 Uiso 1 1 calc R U . . .
C15 C 0.31957(16) 0.20047(14) 0.4487(3) 0.0275(7) Uani 1 1 d . . . . .
H15 H 0.3623 0.2063 0.4582 0.033 Uiso 1 1 calc R U . . .
C21 C 0.36104(14) 0.11250(14) 0.2440(2) 0.0227(6) Uani 1 1 d . . . . .
C22 C 0.39604(15) 0.16597(14) 0.2742(3) 0.0251(6) Uani 1 1 d . . . . .
C23 C 0.46434(16) 0.16225(15) 0.3441(3) 0.0283(7) Uani 1 1 d . . . . .
H23 H 0.4894 0.1982 0.3675 0.034 Uiso 1 1 calc R U . . .
C24 C 0.49674(16) 0.10799(16) 0.3804(3) 0.0290(7) Uani 1 1 d . . . . .
C25 C 0.45969(17) 0.05584(15) 0.3452(3) 0.0305(7) Uani 1 1 d . . . . .
H25 H 0.4816 0.0184 0.3694 0.037 Uiso 1 1 calc R U . . .
C26 C 0.39172(16) 0.05658(15) 0.2759(3) 0.0288(7) Uani 1 1 d . . . . .
C27 C 0.36375(18) 0.22541(16) 0.2305(3) 0.0385(8) Uani 1 1 d . . . . .
H27A H 0.3765 0.2528 0.2947 0.058 Uiso 1 1 calc R U . . .
H27B H 0.3158 0.2204 0.1895 0.058 Uiso 1 1 calc R U . . .
H27C H 0.3778 0.2419 0.1789 0.058 Uiso 1 1 calc R U . . .
C28 C 0.57046(17) 0.10546(18) 0.4549(3) 0.0371(8) Uani 1 1 d . . . . .
H28A H 0.5887 0.146 0.4656 0.056 Uiso 1 1 calc R U . . .
H28B H 0.5892 0.0804 0.4186 0.056 Uiso 1 1 calc R U . . .
H28C H 0.5816 0.0884 0.529 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3525(2) -0.00052(17) 0.2346(4) 0.0432(9) Uani 1 1 d . . . . .
H29A H 0.381 -0.0347 0.2739 0.065 Uiso 1 1 calc R U . . .
H29B H 0.3349 -0.0045 0.1524 0.065 Uiso 1 1 calc R U . . .
H29C H 0.3159 0.0006 0.2506 0.065 Uiso 1 1 calc R U . . .
C31 C 0.12347(14) 0.12122(14) 0.1007(2) 0.0229(6) Uani 1 1 d . . . . .
C32 C 0.09281(16) 0.17646(15) 0.0867(3) 0.0307(7) Uani 1 1 d . . . . .
C33 C 0.03248(16) 0.17728(17) 0.0842(3) 0.0368(8) Uani 1 1 d . . . . .
H33 H 0.0109 0.2145 0.0759 0.044 Uiso 1 1 calc R U . . .
C34 C 0.00324(15) 0.12545(17) 0.0934(3) 0.0340(8) Uani 1 1 d . . . . .
C35 C 0.03400(14) 0.07097(15) 0.1014(3) 0.0285(7) Uani 1 1 d . . . . .
H35 H 0.0134 0.0351 0.1053 0.034 Uiso 1 1 calc R U . . .
C36 C 0.09428(14) 0.06731(14) 0.1038(2) 0.0232(6) Uani 1 1 d . . . . .
C37 C 0.1219(2) 0.23358(17) 0.0727(3) 0.0431(9) Uani 1 1 d . . . . .
H37A H 0.1685 0.2272 0.0966 0.065 Uiso 1 1 calc R U . . .
H37B H 0.1181 0.265 0.1197 0.065 Uiso 1 1 calc R U . . .
H37C H 0.0981 0.2458 -0.0074 0.065 Uiso 1 1 calc R U . . .
C38 C -0.06226(18) 0.1273(2) 0.0906(4) 0.0504(11) Uani 1 1 d . . . . .
H38A H -0.0667 0.1656 0.1214 0.076 Uiso 1 1 calc R U . . .
H38B H -0.0643 0.0945 0.1367 0.076 Uiso 1 1 calc R U . . .
H38C H -0.0981 0.1231 0.0119 0.076 Uiso 1 1 calc R U . . .
C39 C 0.12465(16) 0.00828(15) 0.1049(3) 0.0319(7) Uani 1 1 d . . . . .
H39A H 0.1011 -0.0237 0.1195 0.048 Uiso 1 1 calc R U . . .
H39B H 0.171 0.0083 0.1649 0.048 Uiso 1 1 calc R U . . .
H39C H 0.1218 0.0016 0.031 0.048 Uiso 1 1 calc R U . . .
N1 N 0.29064(13) 0.11436(13) 0.1707(2) 0.0267(6) Uani 1 1 d . . . . .
N2 N 0.18694(13) 0.11842(12) 0.1075(2) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.37163(13) 0.03722(12) 0.4852(2) 0.0428(6) Uani 1 1 d . . . . .
O2 O 0.17889(13) 0.02464(11) 0.3766(2) 0.0408(6) Uani 1 1 d . . . . .
F1 F 0.19939(15) 0.87513(17) 0.1672(2) 0.0978(14) Uani 1 1 d . . . . .
F2 F 0.25242(16) 0.82632(11) 0.3338(3) 0.0640(8) Uani 1 1 d . . . . .
F3 F 0.30918(11) 0.86137(10) 0.25479(19) 0.0444(5) Uani 1 1 d . . . . .
F4 F 0.26464(12) 0.92583(9) 0.32999(18) 0.0414(5) Uani 1 1 d . . . . .
Mn1 Mn 0.26137(2) 0.12377(2) 0.36660(3) 0.01667(15) Uani 1 1 d . . . . .
B1 B 0.2548(2) 0.87347(17) 0.2681(3) 0.0327(8) 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 1.154(4) . ?
C1 Mn1 1.825(3) . ?
C2 O2 1.139(4) . ?
C2 Mn1 1.847(3) . ?
C3 N1 1.358(4) . ?
C3 N2 1.360(4) . ?
C3 Mn1 2.019(3) . ?
C4 C5 1.338(5) . ?
C4 N1 1.391(4) . ?
C4 H5 0.95 . ?
C5 N2 1.377(4) . ?
C5 H4 0.95 . ?
C11 C15 1.409(5) . ?
C11 C12 1.420(5) . ?
C11 Mn1 2.142(3) . ?
C11 H11 0.95 . ?
C12 C13 1.421(5) . ?
C12 Mn1 2.151(3) . ?
C12 H12 0.95 . ?
C13 C14 1.401(5) . ?
C13 Mn1 2.168(3) . ?
C13 H13 0.95 . ?
C14 C15 1.437(5) . ?
C14 Mn1 2.158(3) . ?
C14 H14 0.95 . ?
C15 Mn1 2.126(3) . ?
C15 H15 0.95 . ?
C21 C22 1.390(4) . ?
C21 C26 1.398(5) . ?
C21 N1 1.440(4) . ?
C22 C23 1.397(4) . ?
C22 C27 1.497(5) . ?
C23 C24 1.384(5) . ?
C23 H23 0.95 . ?
C24 C25 1.388(5) . ?
C24 C28 1.505(5) . ?
C25 C26 1.388(5) . ?
C25 H25 0.95 . ?
C26 C29 1.508(5) . ?
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(5) . ?
C31 C36 1.395(4) . ?
C31 N2 1.442(4) . ?
C32 C33 1.394(5) . ?
C32 C37 1.502(5) . ?
C33 C34 1.382(5) . ?
C33 H33 0.95 . ?
C34 C35 1.391(5) . ?
C34 C38 1.514(5) . ?
C35 C36 1.396(4) . ?
C35 H35 0.95 . ?
C36 C39 1.495(4) . ?
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 . ?
F1 B1 1.337(5) . ?
F2 B1 1.398(5) . ?
F3 B1 1.396(5) . ?
F4 B1 1.390(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 174.7(3) . . ?
O2 C2 Mn1 175.7(3) . . ?
N1 C3 N2 103.6(2) . . ?
N1 C3 Mn1 128.7(2) . . ?
N2 C3 Mn1 127.6(2) . . ?
C5 C4 N1 106.3(3) . . ?
C5 C4 H5 126.9 . . ?
N1 C4 H5 126.9 . . ?
C4 C5 N2 107.2(3) . . ?
C4 C5 H4 126.4 . . ?
N2 C5 H4 126.4 . . ?
C15 C11 C12 108.4(3) . . ?
C15 C11 Mn1 70.13(18) . . ?
C12 C11 Mn1 71.04(18) . . ?
C15 C11 H11 125.8 . . ?
C12 C11 H11 125.8 . . ?
Mn1 C11 H11 124.6 . . ?
C13 C12 C11 107.6(3) . . ?
C13 C12 Mn1 71.46(18) . . ?
C11 C12 Mn1 70.33(18) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
Mn1 C12 H12 123.6 . . ?
C14 C13 C12 108.7(3) . . ?
C14 C13 Mn1 70.72(17) . . ?
C12 C13 Mn1 70.13(17) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
Mn1 C13 H13 125.1 . . ?
C13 C14 C15 107.7(3) . . ?
C13 C14 Mn1 71.49(17) . . ?
C15 C14 Mn1 69.20(17) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Mn1 C14 H14 124.8 . . ?
C11 C15 C14 107.7(3) . . ?
C11 C15 Mn1 71.31(18) . . ?
C14 C15 Mn1 71.61(17) . . ?
C11 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Mn1 C15 H15 122.6 . . ?
C22 C21 C26 122.7(3) . . ?
C22 C21 N1 118.9(3) . . ?
C26 C21 N1 118.3(3) . . ?
C21 C22 C23 117.1(3) . . ?
C21 C22 C27 122.6(3) . . ?
C23 C22 C27 120.2(3) . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 C28 120.9(3) . . ?
C25 C24 C28 120.7(3) . . ?
C24 C25 C26 122.2(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 117.3(3) . . ?
C25 C26 C29 121.5(3) . . ?
C21 C26 C29 121.1(3) . . ?
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 122.9(3) . . ?
C32 C31 N2 119.4(3) . . ?
C36 C31 N2 117.6(3) . . ?
C31 C32 C33 117.5(3) . . ?
C31 C32 C37 122.4(3) . . ?
C33 C32 C37 120.1(3) . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.7(3) . . ?
C33 C34 C38 121.0(3) . . ?
C35 C34 C38 120.3(3) . . ?
C34 C35 C36 122.0(3) . . ?
C34 C35 H35 119 . . ?
C36 C35 H35 119 . . ?
C31 C36 C35 116.9(3) . . ?
C31 C36 C39 121.7(3) . . ?
C35 C36 C39 121.4(3) . . ?
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 . . ?
C3 N1 C4 111.4(3) . . ?
C3 N1 C21 125.4(2) . . ?
C4 N1 C21 123.2(3) . . ?
C3 N2 C5 111.5(3) . . ?
C3 N2 C31 124.7(2) . . ?
C5 N2 C31 123.8(3) . . ?
C1 Mn1 C2 84.22(15) . . ?
C1 Mn1 C3 98.30(13) . . ?
C2 Mn1 C3 100.98(12) . . ?
C1 Mn1 C15 95.94(14) . . ?
C2 Mn1 C15 148.25(13) . . ?
C3 Mn1 C15 110.35(12) . . ?
C1 Mn1 C11 132.66(14) . . ?
C2 Mn1 C11 139.60(13) . . ?
C3 Mn1 C11 90.45(12) . . ?
C15 Mn1 C11 38.55(12) . . ?
C1 Mn1 C12 151.82(13) . . ?
C2 Mn1 C12 101.37(14) . . ?
C3 Mn1 C12 107.51(12) . . ?
C15 Mn1 C12 64.86(13) . . ?
C11 Mn1 C12 38.63(12) . . ?
C1 Mn1 C14 87.72(13) . . ?
C2 Mn1 C14 109.35(13) . . ?
C3 Mn1 C14 149.54(12) . . ?
C15 Mn1 C14 39.19(12) . . ?
C11 Mn1 C14 64.60(12) . . ?
C12 Mn1 C14 64.28(12) . . ?
C1 Mn1 C13 115.78(14) . . ?
C2 Mn1 C13 86.74(13) . . ?
C3 Mn1 C13 145.71(12) . . ?
C15 Mn1 C13 64.53(12) . . ?
C11 Mn1 C13 64.24(12) . . ?
C12 Mn1 C13 38.41(12) . . ?
C14 Mn1 C13 37.79(12) . . ?
F1 B1 F4 112.2(3) . . ?
F1 B1 F3 110.9(3) . . ?
F4 B1 F3 110.6(3) . . ?
F1 B1 F2 110.2(4) . . ?
F4 B1 F2 107.3(3) . . ?
F3 B1 F2 105.2(3) . . ?

# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./


# start Validation Reply Form
_vrf_PLAT601_complex_3BF4        
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        128 Ang**3
RESPONSE: After completing the initial structure solution, it was found that
17% of the total cell volume was filled with disordered solvent accounting for
263 electrons per unit cell,which, however, could not be modelled in terms of
atomic sites. The SQUEEZE procedure was therefore applied to the data to remove
the contribution of one molecule diethyl ether per complex.
;
# end Validation Reply Form

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/Et2O'
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_[1]BF4
_database_code_depnum_ccdc_archive 'CCDC 2092736'
loop_
_audit_author_name
_audit_author_address
'Noel Lugan'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_date             2019-03-14T16:43:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C12 H13 Mn N2 O2, (B F4)'
_chemical_formula_sum            'C24 H26 B2 F8 Mn2 N4 O4'
_chemical_formula_weight         717.99

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.506(5)
_cell_length_b                   15.326(5)
_cell_length_c                   14.777(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.876(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1473.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      1.80
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      36.29
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             724

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


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_T_max  0.7470


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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_number            77300
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.658
_diffrn_reflns_theta_max         26.371
_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_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.925
_reflns_number_total             5972
_reflns_number_gt                5238
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_collection       'Apex2 v.2 (Bruker, 2012)'
_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   geom

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

_shelx_SHELXL_version_number     2014/7
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+2.2525P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5972
_refine_ls_number_parameters     402
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   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'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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
Mn1B Mn 0.79947(9) 0.24345(11) 0.49634(4) 0.02580(19) Uani 1 1 d . . . . .
Mn1A Mn 1.06609(9) 0.24323(10) -0.07519(4) 0.0272(2) Uani 1 1 d . . . . .
C1A C 1.2523(14) 0.3250(7) -0.0325(6) 0.033(2) Uani 1 1 d . . . . .
C2B C 0.9641(14) 0.3257(6) 0.5528(6) 0.031(2) Uani 1 1 d . . . . .
C5B C 1.1348(15) 0.1990(6) 0.2584(7) 0.031(2) Uani 1 1 d . . . . .
H5B H 1.1949 0.1614 0.2151 0.037 Uiso 1 1 calc R U . . .
C1B C 0.9623(16) 0.1653(6) 0.5566(7) 0.034(2) Uani 1 1 d . . . . .
F3A F 0.7046(13) 0.5019(4) -0.1854(6) 0.072(2) Uani 1 1 d . . . . .
C11A C 0.8193(19) 0.2855(8) -0.1650(7) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.7055 0.32 -0.1474 0.054 Uiso 1 1 calc R U . . .
N1B N 1.0253(13) 0.3151(5) 0.3342(5) 0.0300(18) Uani 1 1 d . . . . .
O1A O 1.3706(13) 0.3719(5) -0.0064(6) 0.053(2) Uani 1 1 d . . . . .
N1A N 0.8054(12) 0.3144(5) 0.0766(5) 0.0335(19) Uani 1 1 d . . . . .
N2A N 0.8047(11) 0.1745(4) 0.0779(5) 0.0273(17) Uani 1 1 d . . . . .
F1B F 0.2985(13) 0.4832(5) 0.1806(4) 0.072(2) Uani 1 1 d . . . . .
O2B O 1.0681(12) 0.3729(4) 0.5918(5) 0.0447(17) Uani 1 1 d . . . . .
N2B N 1.0309(12) 0.1748(4) 0.3327(6) 0.0278(17) Uani 1 1 d . . . . .
O1B O 1.0620(12) 0.1130(5) 0.5912(5) 0.0494(19) Uani 1 1 d . . . . .
C7A C 0.8427(18) 0.0798(5) 0.0554(8) 0.042(3) Uani 1 1 d . . . . .
H7A1 H 0.9875 0.0656 0.0673 0.063 Uiso 1 1 calc R U . . .
H7A2 H 0.8098 0.0695 -0.0087 0.063 Uiso 1 1 calc R U . . .
H7A3 H 0.7555 0.0428 0.0928 0.063 Uiso 1 1 calc R U . . .
F4A F 0.5046(15) 0.5466(7) -0.2952(9) 0.164(6) Uani 1 1 d . . . . .
C7B C 0.9992(18) 0.0806(5) 0.3570(7) 0.040(2) Uani 1 1 d . . . . .
H7B2 H 1.0914 0.0649 0.4075 0.061 Uiso 1 1 calc R U . . .
H7B1 H 1.0293 0.0438 0.3046 0.061 Uiso 1 1 calc R U . . .
H7B3 H 0.8563 0.0716 0.3748 0.061 Uiso 1 1 calc R U . . .
C4A C 0.6740(18) 0.2868(7) 0.1446(8) 0.038(2) Uani 1 1 d . . . . .
H4A H 0.5925 0.3232 0.1817 0.046 Uiso 1 1 calc R U . . .
B1A B 0.562(2) 0.4825(7) -0.2484(8) 0.038(3) Uani 1 1 d . . . . .
C5A C 0.6839(18) 0.1998(7) 0.1478(8) 0.039(2) Uani 1 1 d . . . . .
H5A H 0.6195 0.1628 0.1905 0.047 Uiso 1 1 calc R U . . .
F1A F 0.6424(16) 0.4236(5) -0.3010(5) 0.140(5) Uani 1 1 d . . . . .
C6B C 0.9905(16) 0.4031(6) 0.3570(8) 0.045(3) Uani 1 1 d . . . . .
H6B3 H 1.1179 0.4288 0.3811 0.067 Uiso 1 1 calc R U . . .
H6B& H 0.8834 0.4064 0.4028 0.067 Uiso 1 1 calc R U . . .
H6B2 H 0.9459 0.4353 0.3028 0.067 Uiso 1 1 calc R U . . .
C3B C 0.9610(6) 0.2419(7) 0.3814(3) 0.0260(8) Uani 1 1 d . . . . .
C3A C 0.8853(6) 0.2429(7) 0.0340(3) 0.0263(8) Uani 1 1 d . . . . .
C13A C 1.0055(19) 0.1667(7) -0.1941(7) 0.049(3) Uani 1 1 d . . . . .
H13A H 1.0417 0.1069 -0.1996 0.059 Uiso 1 1 calc R U . . .
C6A C 0.8445(16) 0.4023(6) 0.0556(8) 0.042(2) Uani 1 1 d . . . . .
H6A3 H 0.968 0.4219 0.0885 0.063 Uiso 1 1 calc R U . . .
H6A1 H 0.7269 0.4382 0.0732 0.063 Uiso 1 1 calc R U . . .
H6A2 H 0.8658 0.4081 -0.0097 0.063 Uiso 1 1 calc R U . . .
O2A O 1.3731(14) 0.1137(6) -0.0091(6) 0.063(2) Uani 1 1 d . . . . .
F2A F 0.4301(14) 0.4240(8) -0.2112(9) 0.181(6) Uani 1 1 d . . . . .
C4B C 1.1367(17) 0.2862(8) 0.2577(7) 0.045(3) Uani 1 1 d . . . . .
H4B H 1.2007 0.3222 0.2141 0.054 Uiso 1 1 calc R U . . .
C14A C 1.1362(10) 0.2394(14) -0.2142(4) 0.071(3) Uani 1 1 d . . . . .
H14A H 1.273 0.2372 -0.2358 0.086 Uiso 1 1 calc R U . . .
B1B B 0.451(2) 0.5114(8) 0.2430(9) 0.050(3) Uani 1 1 d . . . . .
C15A C 1.017(2) 0.3164(8) -0.1951(7) 0.054(3) Uani 1 1 d . . . . .
H15A H 1.06 0.3753 -0.201 0.064 Uiso 1 1 calc R U . . .
C2A C 1.2536(18) 0.1644(6) -0.0335(8) 0.041(3) Uani 1 1 d . . . . .
C12A C 0.830(2) 0.1961(7) -0.1672(8) 0.050(3) Uani 1 1 d . . . . .
H12A H 0.719 0.1593 -0.1506 0.06 Uiso 1 1 calc R U . . .
C11B C 0.5150(19) 0.2001(11) 0.4374(11) 0.067(4) Uani 1 1 d . . . . .
H11B H 0.5046 0.165 0.3845 0.08 Uiso 1 1 calc R U . . .
C12B C 0.5137(16) 0.2895(8) 0.4374(8) 0.044(3) Uani 1 1 d . . . . .
H12B H 0.5046 0.3275 0.3866 0.053 Uiso 1 1 calc R U . . .
C13B C 0.5292(18) 0.3131(11) 0.5316(11) 0.084(5) Uani 1 1 d . . . . .
H13B H 0.5304 0.3707 0.5554 0.101 Uiso 1 1 calc R U . . .
C14B C 0.5421(10) 0.2370(17) 0.5810(5) 0.084(4) Uani 1 1 d . . . . .
H14B H 0.5551 0.2333 0.645 0.101 Uiso 1 1 calc R U . . .
C15B C 0.5331(16) 0.1681(9) 0.5236(10) 0.063(3) Uani 1 1 d . . . . .
H15B H 0.5385 0.1082 0.5403 0.075 Uiso 1 1 calc R U . . .
F2B F 0.6093(17) 0.5409(10) 0.2078(6) 0.176(6) Uani 1 1 d . . . . .
F4B F 0.5196(13) 0.4324(4) 0.2802(5) 0.088(3) Uani 1 1 d . . . . .
F3B F 0.3512(13) 0.5476(7) 0.3146(6) 0.144(5) 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
Mn1B C1B 1.822(10) . ?
Mn1B C2B 1.846(10) . ?
Mn1B C3B 2.011(4) . ?
Mn1B C14B 2.108(6) . ?
Mn1B C15B 2.126(10) . ?
Mn1B C13B 2.129(12) . ?
Mn1B C11B 2.139(13) . ?
Mn1B C12B 2.160(10) . ?
Mn1A C2A 1.818(11) . ?
Mn1A C1A 1.848(10) . ?
Mn1A C3A 2.011(4) . ?
Mn1A C14A 2.112(6) . ?
Mn1A C15A 2.116(10) . ?
Mn1A C13A 2.144(10) . ?
Mn1A C12A 2.161(12) . ?
Mn1A C11A 2.166(12) . ?
C1A O1A 1.117(12) . ?
C2B O2B 1.141(12) . ?
C5B C4B 1.336(8) . ?
C5B N2B 1.351(14) . ?
C5B H5B 0.95 . ?
C1B O1B 1.146(12) . ?
F3A B1A 1.339(16) . ?
C11A C12A 1.371(9) . ?
C11A C15A 1.449(18) . ?
C11A H11A 0.95 . ?
N1B C3B 1.389(11) . ?
N1B C6B 1.409(12) . ?
N1B C4B 1.422(14) . ?
N1A C3A 1.371(11) . ?
N1A C4A 1.394(14) . ?
N1A C6A 1.407(12) . ?
N2A C3A 1.344(11) . ?
N2A C5A 1.364(14) . ?
N2A C7A 1.510(10) . ?
F1B B1B 1.411(17) . ?
N2B C3B 1.337(11) . ?
N2B C7B 1.504(11) . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
F4A B1A 1.254(13) . ?
C7B H7B2 0.98 . ?
C7B H7B1 0.98 . ?
C7B H7B3 0.98 . ?
C4A C5A 1.336(8) . ?
C4A H4A 0.95 . ?
B1A F1A 1.307(12) . ?
B1A F2A 1.360(13) . ?
C5A H5A 0.95 . ?
C6B H6B3 0.98 . ?
C6B H6B& 0.98 . ?
C6B H6B2 0.98 . ?
C13A C12A 1.297(19) . ?
C13A C14A 1.44(2) . ?
C13A H13A 0.95 . ?
C6A H6A3 0.98 . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
O2A C2A 1.153(13) . ?
C4B H4B 0.95 . ?
C14A C15A 1.44(2) . ?
C14A H14A 0.95 . ?
B1B F2B 1.248(15) . ?
B1B F3B 1.366(14) . ?
B1B F4B 1.400(14) . ?
C15A H15A 0.95 . ?
C12A H12A 0.95 . ?
C11B C15B 1.37(2) . ?
C11B C12B 1.370(10) . ?
C11B H11B 0.95 . ?
C12B C13B 1.441(18) . ?
C12B H12B 0.95 . ?
C13B C14B 1.38(2) . ?
C13B H13B 0.95 . ?
C14B C15B 1.35(2) . ?
C14B H14B 0.95 . ?
C15B H15B 0.95 . ?

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
C1B Mn1B C2B 84.2(2) . . ?
C1B Mn1B C3B 95.6(4) . . ?
C2B Mn1B C3B 94.8(4) . . ?
C1B Mn1B C14B 98.1(5) . . ?
C2B Mn1B C14B 103.0(6) . . ?
C3B Mn1B C14B 158.5(3) . . ?
C1B Mn1B C15B 91.1(5) . . ?
C2B Mn1B C15B 139.0(5) . . ?
C3B Mn1B C15B 126.3(5) . . ?
C14B Mn1B C15B 37.3(7) . . ?
C1B Mn1B C13B 133.3(6) . . ?
C2B Mn1B C13B 91.3(5) . . ?
C3B Mn1B C13B 131.1(6) . . ?
C14B Mn1B C13B 38.0(7) . . ?
C15B Mn1B C13B 63.1(4) . . ?
C1B Mn1B C11B 119.2(6) . . ?
C2B Mn1B C11B 152.7(5) . . ?
C3B Mn1B C11B 96.4(4) . . ?
C14B Mn1B C11B 62.4(5) . . ?
C15B Mn1B C11B 37.4(6) . . ?
C13B Mn1B C11B 62.8(5) . . ?
C1B Mn1B C12B 154.5(5) . . ?
C2B Mn1B C12B 116.7(4) . . ?
C3B Mn1B C12B 97.0(3) . . ?
C14B Mn1B C12B 64.4(4) . . ?
C15B Mn1B C12B 63.6(5) . . ?
C13B Mn1B C12B 39.2(5) . . ?
C11B Mn1B C12B 37.2(3) . . ?
C2A Mn1A C1A 84.4(2) . . ?
C2A Mn1A C3A 97.1(4) . . ?
C1A Mn1A C3A 96.7(4) . . ?
C2A Mn1A C14A 99.0(6) . . ?
C1A Mn1A C14A 101.6(5) . . ?
C3A Mn1A C14A 156.6(2) . . ?
C2A Mn1A C15A 136.6(5) . . ?
C1A Mn1A C15A 90.9(4) . . ?
C3A Mn1A C15A 126.2(5) . . ?
C14A Mn1A C15A 39.8(6) . . ?
C2A Mn1A C13A 91.6(5) . . ?
C1A Mn1A C13A 139.7(5) . . ?
C3A Mn1A C13A 123.6(4) . . ?
C14A Mn1A C13A 39.4(6) . . ?
C15A Mn1A C13A 65.2(2) . . ?
C2A Mn1A C12A 117.3(5) . . ?
C1A Mn1A C12A 153.9(4) . . ?
C3A Mn1A C12A 94.8(4) . . ?
C14A Mn1A C12A 62.7(5) . . ?
C15A Mn1A C12A 63.5(5) . . ?
C13A Mn1A C12A 35.1(5) . . ?
C2A Mn1A C11A 153.3(5) . . ?
C1A Mn1A C11A 118.9(5) . . ?
C3A Mn1A C11A 93.2(3) . . ?
C14A Mn1A C11A 65.3(4) . . ?
C15A Mn1A C11A 39.5(5) . . ?
C13A Mn1A C11A 62.4(4) . . ?
C12A Mn1A C11A 37.0(2) . . ?
O1A C1A Mn1A 177.2(10) . . ?
O2B C2B Mn1B 175.9(8) . . ?
C4B C5B N2B 106.5(10) . . ?
C4B C5B H5B 126.7 . . ?
N2B C5B H5B 126.7 . . ?
O1B C1B Mn1B 176.5(9) . . ?
C12A C11A C15A 105.9(14) . . ?
C12A C11A Mn1A 71.3(9) . . ?
C15A C11A Mn1A 68.4(6) . . ?
C12A C11A H11A 127 . . ?
C15A C11A H11A 127 . . ?
Mn1A C11A H11A 124.9 . . ?
C3B N1B C6B 127.0(7) . . ?
C3B N1B C4B 107.9(7) . . ?
C6B N1B C4B 125.0(9) . . ?
C3A N1A C4A 109.2(7) . . ?
C3A N1A C6A 126.4(8) . . ?
C4A N1A C6A 124.4(9) . . ?
C3A N2A C5A 112.2(7) . . ?
C3A N2A C7A 125.2(7) . . ?
C5A N2A C7A 122.6(8) . . ?
C3B N2B C5B 113.9(7) . . ?
C3B N2B C7B 124.1(7) . . ?
C5B N2B C7B 122.0(7) . . ?
N2A C7A H7A1 109.5 . . ?
N2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
N2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N2B C7B H7B2 109.5 . . ?
N2B C7B H7B1 109.5 . . ?
H7B2 C7B H7B1 109.5 . . ?
N2B C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
C5A C4A N1A 107.4(11) . . ?
C5A C4A H4A 126.3 . . ?
N1A C4A H4A 126.3 . . ?
F4A B1A F1A 109.3(11) . . ?
F4A B1A F3A 113.9(10) . . ?
F1A B1A F3A 106.5(10) . . ?
F4A B1A F2A 123.8(12) . . ?
F1A B1A F2A 92.7(11) . . ?
F3A B1A F2A 107.5(9) . . ?
C4A C5A N2A 106.6(12) . . ?
C4A C5A H5A 126.7 . . ?
N2A C5A H5A 126.7 . . ?
N1B C6B H6B3 109.5 . . ?
N1B C6B H6B& 109.5 . . ?
H6B3 C6B H6B& 109.5 . . ?
N1B C6B H6B2 109.5 . . ?
H6B3 C6B H6B2 109.5 . . ?
H6B& C6B H6B2 109.5 . . ?
N2B C3B N1B 104.1(4) . . ?
N2B C3B Mn1B 130.5(7) . . ?
N1B C3B Mn1B 125.4(6) . . ?
N2A C3A N1A 104.4(4) . . ?
N2A C3A Mn1A 128.8(6) . . ?
N1A C3A Mn1A 126.7(7) . . ?
C12A C13A C14A 108.7(11) . . ?
C12A C13A Mn1A 73.2(7) . . ?
C14A C13A Mn1A 69.1(5) . . ?
C12A C13A H13A 125.6 . . ?
C14A C13A H13A 125.6 . . ?
Mn1A C13A H13A 123.7 . . ?
N1A C6A H6A3 109.5 . . ?
N1A C6A H6A1 109.5 . . ?
H6A3 C6A H6A1 109.5 . . ?
N1A C6A H6A2 109.5 . . ?
H6A3 C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5B C4B N1B 107.5(11) . . ?
C5B C4B H4B 126.2 . . ?
N1B C4B H4B 126.2 . . ?
C13A C14A C15A 105.9(6) . . ?
C13A C14A Mn1A 71.5(5) . . ?
C15A C14A Mn1A 70.2(5) . . ?
C13A C14A H14A 127.1 . . ?
C15A C14A H14A 127.1 . . ?
Mn1A C14A H14A 123 . . ?
F2B B1B F3B 125.5(12) . . ?
F2B B1B F4B 102.4(13) . . ?
F3B B1B F4B 101.6(10) . . ?
F2B B1B F1B 114.5(11) . . ?
F3B B1B F1B 107.1(11) . . ?
F4B B1B F1B 102.1(9) . . ?
C14A C15A C11A 106.0(10) . . ?
C14A C15A Mn1A 69.9(5) . . ?
C11A C15A Mn1A 72.1(6) . . ?
C14A C15A H15A 127 . . ?
C11A C15A H15A 127 . . ?
Mn1A C15A H15A 122.7 . . ?
O2A C2A Mn1A 178.4(10) . . ?
C13A C12A C11A 113.5(15) . . ?
C13A C12A Mn1A 71.8(7) . . ?
C11A C12A Mn1A 71.7(9) . . ?
C13A C12A H12A 123.3 . . ?
C11A C12A H12A 123.3 . . ?
Mn1A C12A H12A 124.8 . . ?
C15B C11B C12B 111.0(15) . . ?
C15B C11B Mn1B 70.8(7) . . ?
C12B C11B Mn1B 72.2(9) . . ?
C15B C11B H11B 124.5 . . ?
C12B C11B H11B 124.5 . . ?
Mn1B C11B H11B 124.1 . . ?
C11B C12B C13B 104.5(15) . . ?
C11B C12B Mn1B 70.6(9) . . ?
C13B C12B Mn1B 69.2(7) . . ?
C11B C12B H12B 127.7 . . ?
C13B C12B H12B 127.7 . . ?
Mn1B C12B H12B 124.1 . . ?
C14B C13B C12B 107.5(12) . . ?
C14B C13B Mn1B 70.2(7) . . ?
C12B C13B Mn1B 71.5(6) . . ?
C14B C13B H13B 126.2 . . ?
C12B C13B H13B 126.2 . . ?
Mn1B C13B H13B 123.7 . . ?
C15B C14B C13B 109.1(7) . . ?
C15B C14B Mn1B 72.1(6) . . ?
C13B C14B Mn1B 71.8(6) . . ?
C15B C14B H14B 125.4 . . ?
C13B C14B H14B 125.4 . . ?
Mn1B C14B H14B 122.3 . . ?
C14B C15B C11B 107.8(12) . . ?
C14B C15B Mn1B 70.6(5) . . ?
C11B C15B Mn1B 71.8(7) . . ?
C14B C15B H15B 126.1 . . ?
C11B C15B H15B 126.1 . . ?
Mn1B C15B H15B 123.1 . . ?

# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./


# start Validation Reply Form
_vrf_PLAT111_complex_1BF4        
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: The refinement of the structure of complex [1]BF4 was only possible 
considering the inversion twinning with almost 50/50 contributions emulating 
the centre of symmetry  
;
_vrf_PLAT112_complex_1BF4        
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         m        100 %Fit  
RESPONSE: The refinement of the structure of complex [1]BF4 was only possible 
considering the inversion twinning with almost 50/50 contributions emulating 
the glide plane of symmetry
;
_vrf_PLAT113_complex_1BF4        
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/m Check 
RESPONSE: The structure can not be solved and refined in space group P21/m
;
_vrf_PLAT341_complex_1BF4        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02008 Ang.  
RESPONSE: The medium quality of a single crystal and inversion twinning is
probably responsible for these results
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/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_2
_database_code_depnum_ccdc_archive 'CCDC 2092737'
loop_
_audit_author_name
_audit_author_address
'Noel Lugan'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;

_audit_creation_date             2019-03-27T15:57:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C20 H21 Mn N2 O2'
_chemical_formula_moiety         'C20 H21 Mn N2 O2'
_chemical_formula_weight         376.33

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5587(5)
_cell_length_b                   10.2736(4)
_cell_length_c                   15.0530(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.434(2)
_cell_angle_gamma                90
_cell_volume                     1768.20(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      2.40
_cell_measurement_reflns_used    9024
_cell_measurement_theta_max      41.37
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             784

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

_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.859

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

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_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  0.027
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_number            87471
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.736
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             3614
_reflns_number_gt                3341
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_data_collection       'Apex2 v.2 (Bruker, 2012)'
_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   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+0.8539P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3614
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.072
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
#                   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'
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 0.64717(11) 0.31812(12) -0.01610(9) 0.0136(3) Uani 1 1 d . . . . .
C2 C 0.72581(11) 0.49575(13) 0.08966(8) 0.0157(3) Uani 1 1 d . . . . .
C3 C 0.82812(10) 0.25323(12) 0.12415(8) 0.0116(2) Uani 1 1 d . . . . .
C4 C 0.98757(11) 0.12452(13) 0.11426(8) 0.0143(2) Uani 1 1 d . . . . .
H32 H 1.0385 0.0654 0.0908 0.017 Uiso 1 1 calc R U . . .
C5 C 1.00552(11) 0.18244(12) 0.19502(9) 0.0138(3) Uani 1 1 d . . . . .
H33 H 1.0717 0.172 0.24 0.017 Uiso 1 1 calc R U . . .
C6 C 0.89888(13) 0.34045(13) 0.27866(9) 0.0182(3) Uani 1 1 d . . . . .
H41A H 0.8554 0.4201 0.2598 0.027 Uiso 1 1 calc R U . . .
H41B H 0.9772 0.3634 0.3088 0.027 Uiso 1 1 calc R U . . .
H41C H 0.8573 0.2917 0.3202 0.027 Uiso 1 1 calc R U . . .
C11 C 0.62058(12) 0.22679(15) 0.21306(9) 0.0215(3) Uani 1 1 d . . . . .
H11 H 0.6708 0.1691 0.25 0.026 Uiso 1 1 calc R U . . .
C12 C 0.60685(12) 0.36073(15) 0.22914(9) 0.0209(3) Uani 1 1 d . . . . .
H12 H 0.6454 0.4087 0.2788 0.025 Uiso 1 1 calc R U . . .
C13 C 0.52489(11) 0.41128(14) 0.15768(9) 0.0192(3) Uani 1 1 d . . . . .
H13 H 0.4995 0.4992 0.151 0.023 Uiso 1 1 calc R U . . .
C14 C 0.48784(11) 0.30808(14) 0.09840(9) 0.0172(3) Uani 1 1 d . . . . .
H14 H 0.4331 0.3142 0.0449 0.021 Uiso 1 1 calc R U . . .
C15 C 0.54723(12) 0.19267(14) 0.13299(10) 0.0192(3) Uani 1 1 d . . . . .
H15 H 0.5389 0.1084 0.1069 0.023 Uiso 1 1 calc R U . . .
C21 C 0.83986(11) 0.13862(12) -0.02135(8) 0.0115(2) Uani 1 1 d . . . . .
C22 C 0.88191(10) 0.21542(12) -0.08627(8) 0.0129(2) Uani 1 1 d . . . . .
C23 C 0.84430(11) 0.18625(13) -0.17633(9) 0.0147(3) Uani 1 1 d . . . . .
H23 H 0.8725 0.2367 -0.2215 0.018 Uiso 1 1 calc R U . . .
C24 C 0.76635(11) 0.08489(13) -0.20172(8) 0.0141(2) Uani 1 1 d . . . . .
C25 C 0.72840(11) 0.00926(12) -0.13486(8) 0.0143(3) Uani 1 1 d . . . . .
H25 H 0.6762 -0.0609 -0.1517 0.017 Uiso 1 1 calc R U . . .
C26 C 0.76475(10) 0.03343(12) -0.04394(8) 0.0130(2) Uani 1 1 d . . . . .
C27 C 0.96305(13) 0.32801(13) -0.05979(10) 0.0188(3) Uani 1 1 d . . . . .
H27A H 0.9895 0.3645 -0.1135 0.028 Uiso 1 1 calc R U . . .
H27B H 1.0308 0.2976 -0.0181 0.028 Uiso 1 1 calc R U . . .
H27C H 0.9216 0.3951 -0.0305 0.028 Uiso 1 1 calc R U . . .
C28 C 0.72370(12) 0.05753(14) -0.29957(9) 0.0198(3) Uani 1 1 d . . . . .
H28A H 0.7533 0.1247 -0.3366 0.03 Uiso 1 1 calc R U . . .
H28B H 0.638 0.0581 -0.31 0.03 Uiso 1 1 calc R U . . .
H28C H 0.7522 -0.0279 -0.3156 0.03 Uiso 1 1 calc R U . . .
C29 C 0.72690(12) -0.05314(13) 0.02735(9) 0.0190(3) Uani 1 1 d . . . . .
H29A H 0.6521 -0.0944 0.0041 0.029 Uiso 1 1 calc R U . . .
H29B H 0.7178 -0.0009 0.0803 0.029 Uiso 1 1 calc R U . . .
H29C H 0.7862 -0.1205 0.044 0.029 Uiso 1 1 calc R U . . .
N1 N 0.87969(9) 0.16814(10) 0.07180(7) 0.0113(2) Uani 1 1 d . . . . .
N2 N 0.90892(9) 0.26044(10) 0.20009(7) 0.0125(2) Uani 1 1 d . . . . .
O1 O 0.61784(9) 0.31226(10) -0.09343(6) 0.0195(2) Uani 1 1 d . . . . .
O2 O 0.75391(9) 0.60311(10) 0.08046(7) 0.0262(2) Uani 1 1 d . . . . .
Mn1 Mn 0.67071(2) 0.33716(2) 0.10148(2) 0.01030(8) 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 1.1652(17) . ?
C1 Mn1 1.7618(13) . ?
C1 C21 2.9016(17) . ?
C2 O2 1.1638(17) . ?
C2 Mn1 1.7679(14) . ?
C3 N2 1.3680(15) . ?
C3 N1 1.3704(16) . ?
C3 Mn1 1.9971(12) . ?
C4 C5 1.3420(18) . ?
C4 N1 1.3894(16) . ?
C4 H32 0.95 . ?
C5 N2 1.3855(16) . ?
C5 H33 0.95 . ?
C6 N2 1.4588(16) . ?
C6 H41A 0.98 . ?
C6 H41B 0.98 . ?
C6 H41C 0.98 . ?
C11 C12 1.410(2) . ?
C11 C15 1.412(2) . ?
C11 Mn1 2.1744(13) . ?
C11 H11 0.95 . ?
C12 C13 1.4232(19) . ?
C12 Mn1 2.1708(14) . ?
C12 H12 0.95 . ?
C13 C14 1.411(2) . ?
C13 Mn1 2.1341(13) . ?
C13 H13 0.95 . ?
C14 C15 1.4295(19) . ?
C14 Mn1 2.1285(13) . ?
C14 H14 0.95 . ?
C15 Mn1 2.1596(14) . ?
C15 H15 0.95 . ?
C21 C26 1.3966(18) . ?
C21 C22 1.3976(18) . ?
C21 N1 1.4425(16) . ?
C22 C23 1.3942(18) . ?
C22 C27 1.5055(17) . ?
C23 C24 1.3932(19) . ?
C23 H23 0.95 . ?
C24 C25 1.3923(18) . ?
C24 C28 1.5095(17) . ?
C25 C26 1.3938(17) . ?
C25 H25 0.95 . ?
C26 C29 1.5072(17) . ?
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 . ?

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 171.41(11) . . ?
O1 C1 C21 92.98(9) . . ?
Mn1 C1 C21 95.27(5) . . ?
O2 C2 Mn1 175.15(11) . . ?
N2 C3 N1 102.35(10) . . ?
N2 C3 Mn1 127.78(9) . . ?
N1 C3 Mn1 129.74(9) . . ?
C5 C4 N1 106.43(11) . . ?
C5 C4 H32 126.8 . . ?
N1 C4 H32 126.8 . . ?
C4 C5 N2 106.71(11) . . ?
C4 C5 H33 126.6 . . ?
N2 C5 H33 126.6 . . ?
N2 C6 H41A 109.5 . . ?
N2 C6 H41B 109.5 . . ?
H41A C6 H41B 109.5 . . ?
N2 C6 H41C 109.5 . . ?
H41A C6 H41C 109.5 . . ?
H41B C6 H41C 109.5 . . ?
C12 C11 C15 108.67(12) . . ?
C12 C11 Mn1 70.92(8) . . ?
C15 C11 Mn1 70.42(8) . . ?
C12 C11 H11 125.7 . . ?
C15 C11 H11 125.7 . . ?
Mn1 C11 H11 124.6 . . ?
C11 C12 C13 107.79(13) . . ?
C11 C12 Mn1 71.20(8) . . ?
C13 C12 Mn1 69.31(7) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
Mn1 C12 H12 125 . . ?
C14 C13 C12 108.09(13) . . ?
C14 C13 Mn1 70.45(7) . . ?
C12 C13 Mn1 72.09(8) . . ?
C14 C13 H13 126 . . ?
C12 C13 H13 126 . . ?
Mn1 C13 H13 123.1 . . ?
C13 C14 C15 107.93(12) . . ?
C13 C14 Mn1 70.88(7) . . ?
C15 C14 Mn1 71.71(7) . . ?
C13 C14 H14 126 . . ?
C15 C14 H14 126 . . ?
Mn1 C14 H14 123 . . ?
C11 C15 C14 107.53(13) . . ?
C11 C15 Mn1 71.55(8) . . ?
C14 C15 Mn1 69.35(8) . . ?
C11 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Mn1 C15 H15 124.5 . . ?
C26 C21 C22 122.28(11) . . ?
C26 C21 N1 119.85(11) . . ?
C22 C21 N1 117.83(11) . . ?
C26 C21 C1 92.65(8) . . ?
C22 C21 C1 90.41(8) . . ?
N1 C21 C1 88.66(7) . . ?
C23 C22 C21 117.89(12) . . ?
C23 C22 C27 121.06(12) . . ?
C21 C22 C27 121.04(11) . . ?
C24 C23 C22 121.62(12) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 118.59(11) . . ?
C25 C24 C28 120.60(12) . . ?
C23 C24 C28 120.82(12) . . ?
C24 C25 C26 121.92(12) . . ?
C24 C25 H25 119 . . ?
C26 C25 H25 119 . . ?
C25 C26 C21 117.65(12) . . ?
C25 C26 C29 121.12(11) . . ?
C21 C26 C29 121.21(11) . . ?
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 . . ?
C3 N1 C4 112.20(10) . . ?
C3 N1 C21 126.11(10) . . ?
C4 N1 C21 121.08(10) . . ?
C3 N2 C5 112.31(10) . . ?
C3 N2 C6 125.61(11) . . ?
C5 N2 C6 122.08(11) . . ?
C1 Mn1 C2 90.34(6) . . ?
C1 Mn1 C3 97.25(5) . . ?
C2 Mn1 C3 94.73(5) . . ?
C1 Mn1 C14 87.48(6) . . ?
C2 Mn1 C14 119.90(6) . . ?
C3 Mn1 C14 145.09(5) . . ?
C1 Mn1 C13 115.04(5) . . ?
C2 Mn1 C13 91.62(6) . . ?
C3 Mn1 C13 147.04(5) . . ?
C14 Mn1 C13 38.67(5) . . ?
C1 Mn1 C15 97.74(6) . . ?
C2 Mn1 C15 156.22(6) . . ?
C3 Mn1 C15 106.29(5) . . ?
C14 Mn1 C15 38.94(5) . . ?
C13 Mn1 C15 64.69(5) . . ?
C1 Mn1 C12 151.56(6) . . ?
C2 Mn1 C12 99.24(6) . . ?
C3 Mn1 C12 108.45(5) . . ?
C14 Mn1 C12 64.50(5) . . ?
C13 Mn1 C12 38.60(5) . . ?
C15 Mn1 C12 63.95(6) . . ?
C1 Mn1 C11 134.33(6) . . ?
C2 Mn1 C11 134.36(6) . . ?
C3 Mn1 C11 88.98(5) . . ?
C14 Mn1 C11 64.37(5) . . ?
C13 Mn1 C11 64.18(5) . . ?
C15 Mn1 C11 38.04(5) . . ?
C12 Mn1 C11 37.88(6) . . ?

# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
