# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Mn-salen_C6_PF6
_database_code_depnum_ccdc_archive 'CCDC 1408679'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Mn(salen)(C6)(PF6)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H38 F6 Mn2 N4 O7 P'
_chemical_formula_weight         905.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4231(14)
_cell_length_b                   13.9670(18)
_cell_length_c                   14.2811(19)
_cell_angle_alpha                102.486(2)
_cell_angle_beta                 106.621(2)
_cell_angle_gamma                102.174(2)
_cell_volume                     1860.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    93
_cell_measurement_reflns_used    10762
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      27.45

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.7230
_shelx_estimated_absorpt_T_max   0.9070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_process_details   
;
'SADABS V2014/5 (Bruker AXS Inc.)' 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean '\w scans'
_diffrn_reflns_number            10762
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.557
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             8170
_reflns_number_gt                6967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8170
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   2.277
_refine_ls_restrained_S_all      2.277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.51898(3) 0.91364(2) 0.90477(2) 0.01085(8) Uani 1 1 d . . . . .
Mn2 Mn 0.48340(3) 0.62151(2) 0.54886(2) 0.00908(8) Uani 1 1 d . . . . .
P1 P 0.09246(7) 0.39742(5) 0.82000(5) 0.01824(14) Uani 1 1 d . . . . .
O5 O 0.54837(15) 0.74139(10) 0.68722(10) 0.0126(3) Uani 1 1 d . . . . .
O1 O 0.60709(15) 0.55038(10) 0.60444(10) 0.0110(3) Uani 1 1 d . . . . .
F2 F 0.23139(15) 0.49120(10) 0.85325(10) 0.0296(3) Uani 1 1 d . . . . .
O2 O 0.59560(15) 0.67761(10) 0.48062(10) 0.0110(3) Uani 1 1 d . . . . .
O6 O 0.64461(16) 0.88474(11) 0.81744(10) 0.0141(3) Uani 1 1 d . . . . .
O4 O 0.60482(15) 1.05718(10) 0.96383(10) 0.0131(3) Uani 1 1 d . . . . .
O3 O 0.37072(15) 0.92632(10) 0.80204(10) 0.0137(3) Uani 1 1 d . . . . .
F1 F 0.00607(16) 0.45398(11) 0.74977(9) 0.0326(4) Uani 1 1 d . . . . .
F6 F 0.05599(16) 0.45191(13) 0.91396(10) 0.0398(4) Uani 1 1 d . . . . .
F3 F 0.12822(16) 0.34270(10) 0.72386(11) 0.0369(4) Uani 1 1 d . . . . .
F5 F -0.04614(15) 0.30284(12) 0.78502(10) 0.0359(4) Uani 1 1 d . . . . .
F4 F 0.17820(16) 0.34061(11) 0.88829(12) 0.0405(4) Uani 1 1 d . . . . .
N1 N 0.33692(18) 0.54420(12) 0.59094(12) 0.0097(4) Uani 1 1 d . . . . .
N4 N 0.42411(19) 0.76709(13) 0.87751(12) 0.0120(4) Uani 1 1 d . . . . .
N3 N 0.65927(19) 0.88907(13) 1.01716(12) 0.0128(4) Uani 1 1 d . . . . .
N2 N 0.32215(18) 0.66048(13) 0.47088(12) 0.0105(4) Uani 1 1 d . . . . .
C27 C 0.4983(2) 0.50175(15) 0.72280(14) 0.0098(4) Uani 1 1 d . . . . .
C12 C 0.7447(2) 1.09612(16) 0.99754(15) 0.0134(5) Uani 1 1 d . . . . .
C18 C 0.4324(2) 0.73626(15) 0.36534(14) 0.0114(5) Uani 1 1 d . . . . .
C1 C 0.2958(2) 0.71922(16) 0.82167(15) 0.0146(5) Uani 1 1 d . . . . .
H1 H 0.2608 0.6503 0.8206 0.018 Uiso 1 1 calc R U . . .
C7 C 0.2442(2) 0.86147(16) 0.75083(15) 0.0130(5) Uani 1 1 d . . . . .
C26 C 0.3612(2) 0.50102(15) 0.66234(14) 0.0116(4) Uani 1 1 d . . . . .
H26 H 0.2833 0.4662 0.6762 0.014 Uiso 1 1 calc R U . . .
C32 C 0.6160(2) 0.53079(15) 0.69413(15) 0.0096(4) Uani 1 1 d . . . . .
C11 C 0.8362(2) 1.04696(17) 1.05010(15) 0.0149(5) Uani 1 1 d . . . . .
C34 C 0.6605(2) 0.89522(16) 0.65756(15) 0.0133(5) Uani 1 1 d . . . . .
H34A H 0.6876 0.8518 0.6064 0.016 Uiso 1 1 calc R U . . .
H34B H 0.7419 0.9557 0.6994 0.016 Uiso 1 1 calc R U . . .
C31 C 0.7469(2) 0.53319(16) 0.75911(15) 0.0137(5) Uani 1 1 d . . . . .
H31 H 0.8280 0.5545 0.7423 0.016 Uiso 1 1 calc R U . . .
C23 C 0.4110(2) 0.78806(16) 0.29065(15) 0.0146(5) Uani 1 1 d . . . . .
H23 H 0.3203 0.7940 0.2602 0.018 Uiso 1 1 calc R U . . .
C33 C 0.6165(2) 0.83536(16) 0.72486(15) 0.0107(4) Uani 1 1 d . . . . .
C22 C 0.5186(2) 0.83035(16) 0.26082(15) 0.0157(5) Uani 1 1 d . . . . .
H22 H 0.5038 0.8675 0.2123 0.019 Uiso 1 1 calc R U . . .
C17 C 0.3173(2) 0.70141(15) 0.39719(15) 0.0123(5) Uani 1 1 d . . . . .
H17 H 0.2298 0.7089 0.3612 0.015 Uiso 1 1 calc R U . . .
C25 C 0.1932(2) 0.53734(16) 0.53010(15) 0.0135(5) Uani 1 1 d . . . . .
H25A H 0.1306 0.5278 0.5702 0.016 Uiso 1 1 calc R U . . .
H25B H 0.1569 0.4786 0.4672 0.016 Uiso 1 1 calc R U . . .
C19 C 0.5663(2) 0.72527(15) 0.40956(14) 0.0111(5) Uani 1 1 d . . . . .
C28 C 0.5128(2) 0.46959(15) 0.81097(15) 0.0133(5) Uani 1 1 d . . . . .
H28 H 0.4323 0.4458 0.8277 0.016 Uiso 1 1 calc R U . . .
C13 C 0.8040(2) 1.18997(17) 0.98520(15) 0.0171(5) Uani 1 1 d . . . . .
H13 H 0.7447 1.2236 0.9500 0.021 Uiso 1 1 calc R U . . .
C2 C 0.2010(2) 0.76198(16) 0.76055(15) 0.0130(5) Uani 1 1 d . . . . .
C20 C 0.6741(2) 0.76619(15) 0.37567(15) 0.0129(5) Uani 1 1 d . . . . .
H20 H 0.7643 0.7582 0.4031 0.015 Uiso 1 1 calc R U . . .
C21 C 0.6503(2) 0.81765(16) 0.30325(15) 0.0164(5) Uani 1 1 d . . . . .
H21 H 0.7246 0.8450 0.2818 0.020 Uiso 1 1 calc R U . . .
C24 C 0.1995(2) 0.63712(16) 0.50311(15) 0.0130(5) Uani 1 1 d . . . . .
H24A H 0.1129 0.6298 0.4469 0.016 Uiso 1 1 calc R U . . .
H24B H 0.2095 0.6929 0.5632 0.016 Uiso 1 1 calc R U . . .
C8 C 0.5180(2) 0.71485(16) 0.92975(15) 0.0162(5) Uani 1 1 d . . . . .
H8A H 0.5760 0.6947 0.8893 0.019 Uiso 1 1 calc R U . . .
H8B H 0.4628 0.6523 0.9381 0.019 Uiso 1 1 calc R U . . .
C36 C 0.5647(2) 0.98815(16) 0.53004(15) 0.0157(5) Uani 1 1 d . . . . .
H36A H 0.6398 1.0532 0.5691 0.019 Uiso 1 1 calc R U . . .
H36B H 0.5983 0.9472 0.4816 0.019 Uiso 1 1 calc R U . . .
C30 C 0.7589(2) 0.50487(16) 0.84749(15) 0.0154(5) Uani 1 1 d . . . . .
H30 H 0.8485 0.5079 0.8912 0.019 Uiso 1 1 calc R U . . .
C3 C 0.0614(2) 0.70170(17) 0.70820(16) 0.0187(5) Uani 1 1 d . . . . .
H3 H 0.0325 0.6355 0.7158 0.022 Uiso 1 1 calc R U . . .
C29 C 0.6418(2) 0.47211(16) 0.87316(15) 0.0157(5) Uani 1 1 d . . . . .
H29 H 0.6510 0.4516 0.9334 0.019 Uiso 1 1 calc R U . . .
C9 C 0.6107(2) 0.78991(16) 1.03392(15) 0.0179(5) Uani 1 1 d . . . . .
H9A H 0.5569 0.7960 1.0808 0.022 Uiso 1 1 calc R U . . .
H9B H 0.6913 0.7660 1.0645 0.022 Uiso 1 1 calc R U . . .
C14 C 0.9471(3) 1.23473(19) 1.02314(16) 0.0236(6) Uani 1 1 d . . . . .
H14 H 0.9849 1.2979 1.0125 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7847(2) 0.94874(17) 1.06489(15) 0.0167(5) Uani 1 1 d . . . . .
H10 H 0.8474 0.9270 1.1127 0.020 Uiso 1 1 calc R U . . .
C16 C 0.9811(2) 1.09560(18) 1.08993(16) 0.0218(5) Uani 1 1 d . . . . .
H16 H 1.0420 1.0640 1.1267 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1460(2) 0.89341(17) 0.68360(15) 0.0187(5) Uani 1 1 d . . . . .
H6 H 0.1739 0.9582 0.6728 0.022 Uiso 1 1 calc R U . . .
C35 C 0.5363(2) 0.92938(16) 0.60382(15) 0.0147(5) Uani 1 1 d . . . . .
H35A H 0.4546 0.8681 0.5656 0.018 Uiso 1 1 calc R U . . .
H35B H 0.5117 0.9733 0.6562 0.018 Uiso 1 1 calc R U . . .
C4 C -0.0346(3) 0.73606(18) 0.64614(17) 0.0218(5) Uani 1 1 d . . . . .
H4 H -0.1293 0.6952 0.6128 0.026 Uiso 1 1 calc R U . . .
C15 C 1.0366(3) 1.18835(19) 1.07670(17) 0.0246(6) Uani 1 1 d . . . . .
H15 H 1.1348 1.2202 1.1038 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0104(3) 0.83198(18) 0.63345(16) 0.0224(6) Uani 1 1 d . . . . .
H5 H -0.0542 0.8556 0.5891 0.027 Uiso 1 1 calc R U . . .
O7 O 1.0133(3) 0.10395(19) 0.72690(19) 0.0773(8) Uani 1 1 d . . . . .
H7 H 1.0108 0.1614 0.7582 0.116 Uiso 1 1 calc R U . . .
C37 C 0.9640(4) 0.0905(3) 0.6176(3) 0.0698(11) Uani 1 1 d . . . . .
H37A H 0.9548 0.1556 0.6055 0.105 Uiso 1 1 calc R U . . .
H37B H 0.8727 0.0383 0.5852 0.105 Uiso 1 1 calc R U . . .
H37C H 1.0311 0.0685 0.5884 0.105 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 1.8715(14) . ?
Mn1 O4 1.9005(14) . ?
Mn1 N4 1.9750(18) . ?
Mn1 N3 1.9847(17) . ?
Mn1 O6 2.0911(15) . ?
Mn2 O2 1.8781(15) . ?
Mn2 O1 1.8906(14) . ?
Mn2 N2 1.9846(17) . ?
Mn2 N1 1.9921(18) . ?
Mn2 O5 2.1195(14) . ?
P1 F6 1.5800(15) . ?
P1 F4 1.5857(14) . ?
P1 F1 1.6021(14) . ?
P1 F3 1.6024(15) . ?
P1 F2 1.6049(15) . ?
P1 F5 1.6057(15) . ?
O5 C33 1.265(2) . ?
O1 C32 1.348(2) . ?
O2 C19 1.329(2) . ?
O6 C33 1.268(2) . ?
O4 C12 1.343(3) . ?
O3 C7 1.324(2) . ?
N1 C26 1.285(2) . ?
N1 C25 1.472(3) . ?
N4 C1 1.286(3) . ?
N4 C8 1.471(3) . ?
N3 C10 1.286(3) . ?
N3 C9 1.466(3) . ?
N2 C17 1.296(2) . ?
N2 C24 1.476(3) . ?
C27 C28 1.405(3) . ?
C27 C32 1.410(3) . ?
C27 C26 1.439(3) . ?
C12 C13 1.397(3) . ?
C12 C11 1.426(3) . ?
C18 C23 1.406(3) . ?
C18 C19 1.414(3) . ?
C18 C17 1.430(3) . ?
C1 C2 1.441(3) . ?
C1 H1 0.9500 . ?
C7 C6 1.408(3) . ?
C7 C2 1.417(3) . ?
C26 H26 0.9500 . ?
C32 C31 1.402(3) . ?
C11 C16 1.405(3) . ?
C11 C10 1.447(3) . ?
C34 C33 1.507(3) . ?
C34 C35 1.530(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C31 C30 1.383(3) . ?
C31 H31 0.9500 . ?
C23 C22 1.375(3) . ?
C23 H23 0.9500 . ?
C22 C21 1.399(3) . ?
C22 H22 0.9500 . ?
C17 H17 0.9500 . ?
C25 C24 1.518(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C19 C20 1.408(3) . ?
C28 C29 1.372(3) . ?
C28 H28 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C2 C3 1.405(3) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C8 C9 1.524(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C36 C36 1.522(4) 2_676 ?
C36 C35 1.524(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C30 C29 1.388(3) . ?
C30 H30 0.9500 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C10 H10 0.9500 . ?
C16 C15 1.379(3) . ?
C16 H16 0.9500 . ?
C6 C5 1.375(3) . ?
C6 H6 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
O7 C37 1.452(4) . ?
O7 H7 0.8400 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O4 94.73(6) . . ?
O3 Mn1 N4 91.78(7) . . ?
O4 Mn1 N4 165.40(7) . . ?
O3 Mn1 N3 173.26(8) . . ?
O4 Mn1 N3 89.64(7) . . ?
N4 Mn1 N3 82.83(7) . . ?
O3 Mn1 O6 97.75(6) . . ?
O4 Mn1 O6 97.95(6) . . ?
N4 Mn1 O6 94.09(7) . . ?
N3 Mn1 O6 86.70(7) . . ?
O2 Mn2 O1 94.23(6) . . ?
O2 Mn2 N2 91.58(7) . . ?
O1 Mn2 N2 165.45(7) . . ?
O2 Mn2 N1 167.65(6) . . ?
O1 Mn2 N1 90.09(7) . . ?
N2 Mn2 N1 81.66(7) . . ?
O2 Mn2 O5 101.60(6) . . ?
O1 Mn2 O5 94.02(6) . . ?
N2 Mn2 O5 97.86(6) . . ?
N1 Mn2 O5 89.60(6) . . ?
F6 P1 F4 90.21(9) . . ?
F6 P1 F1 90.51(8) . . ?
F4 P1 F1 179.28(9) . . ?
F6 P1 F3 179.33(9) . . ?
F4 P1 F3 90.46(9) . . ?
F1 P1 F3 88.83(8) . . ?
F6 P1 F2 90.14(8) . . ?
F4 P1 F2 90.15(8) . . ?
F1 P1 F2 89.94(8) . . ?
F3 P1 F2 89.94(8) . . ?
F6 P1 F5 90.79(9) . . ?
F4 P1 F5 89.98(8) . . ?
F1 P1 F5 89.91(8) . . ?
F3 P1 F5 89.12(8) . . ?
F2 P1 F5 179.06(9) . . ?
C33 O5 Mn2 139.62(13) . . ?
C32 O1 Mn2 121.48(12) . . ?
C19 O2 Mn2 130.06(14) . . ?
C33 O6 Mn1 132.70(14) . . ?
C12 O4 Mn1 120.59(13) . . ?
C7 O3 Mn1 129.28(13) . . ?
C26 N1 C25 121.40(18) . . ?
C26 N1 Mn2 124.76(14) . . ?
C25 N1 Mn2 113.82(12) . . ?
C1 N4 C8 121.64(18) . . ?
C1 N4 Mn1 126.24(15) . . ?
C8 N4 Mn1 112.13(13) . . ?
C10 N3 C9 122.47(18) . . ?
C10 N3 Mn1 124.18(15) . . ?
C9 N3 Mn1 113.07(14) . . ?
C17 N2 C24 120.29(18) . . ?
C17 N2 Mn2 126.14(15) . . ?
C24 N2 Mn2 113.57(13) . . ?
C28 C27 C32 119.76(19) . . ?
C28 C27 C26 118.42(19) . . ?
C32 C27 C26 121.79(19) . . ?
O4 C12 C13 119.6(2) . . ?
O4 C12 C11 122.1(2) . . ?
C13 C12 C11 118.2(2) . . ?
C23 C18 C19 119.7(2) . . ?
C23 C18 C17 117.5(2) . . ?
C19 C18 C17 122.69(19) . . ?
N4 C1 C2 125.1(2) . . ?
N4 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
O3 C7 C6 118.25(19) . . ?
O3 C7 C2 123.80(19) . . ?
C6 C7 C2 117.9(2) . . ?
N1 C26 C27 124.5(2) . . ?
N1 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
O1 C32 C31 118.64(19) . . ?
O1 C32 C27 122.93(18) . . ?
C31 C32 C27 118.31(19) . . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 C10 118.7(2) . . ?
C12 C11 C10 122.2(2) . . ?
C33 C34 C35 107.87(18) . . ?
C33 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C30 C31 C32 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C22 C23 C18 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C18 C23 H23 119.3 . . ?
O5 C33 O6 122.88(19) . . ?
O5 C33 C34 120.06(17) . . ?
O6 C33 C34 116.96(19) . . ?
C23 C22 C21 118.8(2) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N2 C17 C18 125.6(2) . . ?
N2 C17 H17 117.2 . . ?
C18 C17 H17 117.2 . . ?
N1 C25 C24 106.90(17) . . ?
N1 C25 H25A 110.3 . . ?
C24 C25 H25A 110.3 . . ?
N1 C25 H25B 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
O2 C19 C20 118.3(2) . . ?
O2 C19 C18 123.56(19) . . ?
C20 C19 C18 118.14(19) . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C3 C2 C7 119.4(2) . . ?
C3 C2 C1 118.3(2) . . ?
C7 C2 C1 122.4(2) . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
N2 C24 C25 106.91(17) . . ?
N2 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
N2 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
N4 C8 C9 107.27(17) . . ?
N4 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
N4 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
C36 C36 C35 112.4(2) 2_676 . ?
C36 C36 H36A 109.1 2_676 . ?
C35 C36 H36A 109.1 . . ?
C36 C36 H36B 109.1 2_676 . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
N3 C9 C8 106.94(17) . . ?
N3 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N3 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N3 C10 C11 123.9(2) . . ?
N3 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
C15 C16 C11 121.3(2) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C36 C35 C34 113.54(19) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C37 O7 H7 109.5 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_Mn-salen_C6_BF4
_database_code_depnum_ccdc_archive 'CCDC 1408678'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Mn(salen)(C6)(BF4)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H38 B F4 Mn2 N4 O7'
_chemical_formula_weight         847.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1662(7)
_cell_length_b                   13.6138(9)
_cell_length_c                   14.2716(10)
_cell_angle_alpha                101.3620(8)
_cell_angle_beta                 108.3570(8)
_cell_angle_gamma                99.0050(9)
_cell_volume                     1786.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93
_cell_measurement_reflns_used    9437
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      26.37

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             870
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    0.785
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   
;
'SADABS V2014/5 (Bruker AXS Inc.)' 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean '\w scan'
_diffrn_reflns_number            9437
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7079
_reflns_number_gt                6527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+1.6466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7079
_refine_ls_number_parameters     498
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.52532(2) 0.41116(2) 0.41100(2) 0.00962(6) Uani 1 1 d . U . . .
Mn2 Mn 0.48819(2) 0.12290(2) 0.05557(2) 0.01020(6) Uani 1 1 d . U . . .
O3 O 0.59763(11) 0.17622(8) -0.01472(8) 0.0120(2) Uani 1 1 d . U . . .
F3 F 1.00585(12) 0.16283(9) 0.69211(10) 0.0324(3) Uani 1 1 d . U . . .
O2 O 0.37011(11) 0.42291(8) 0.30444(8) 0.0132(2) Uani 1 1 d . U . . .
O4 O 0.61909(11) 0.04601(9) 0.10999(8) 0.0137(2) Uani 1 1 d . U . . .
O1 O 0.60111(11) 0.55609(8) 0.46337(8) 0.0118(2) Uani 1 1 d . U . . .
O6 O 0.65285(11) 0.37975(9) 0.32388(8) 0.0138(2) Uani 1 1 d . U . . .
O5 O 0.55354(12) 0.23845(8) 0.19472(8) 0.0141(2) Uani 1 1 d . U . . .
F4 F 0.88086(15) -0.00437(10) 0.62977(11) 0.0449(3) Uani 1 1 d . U . . .
N1 N 0.44124(14) 0.26361(10) 0.39004(10) 0.0119(3) Uani 1 1 d . U . . .
N4 N 0.34431(13) 0.04561(10) 0.09810(10) 0.0117(3) Uani 1 1 d . U . . .
N3 N 0.31886(13) 0.16488(10) -0.02540(10) 0.0117(3) Uani 1 1 d . U . . .
F1 F 0.92720(14) 0.07636(13) 0.79251(10) 0.0521(4) Uani 1 1 d . U . . .
F2 F 0.76959(14) 0.12123(12) 0.66383(14) 0.0554(4) Uani 1 1 d . U . . .
N2 N 0.67742(14) 0.38810(10) 0.52607(10) 0.0121(3) Uani 1 1 d . U . . .
C1 C 0.24477(16) 0.35735(12) 0.25412(11) 0.0126(3) Uani 1 1 d . U . . .
C32 C 0.56310(17) 0.22443(11) -0.08799(11) 0.0118(3) Uani 1 1 d . U . . .
C31 C 0.67080(17) 0.26416(12) -0.12186(12) 0.0143(3) Uani 1 1 d . U . . .
H31 H 0.7642 0.2545 -0.0931 0.017 Uiso 1 1 calc R U . . .
C29 C 0.50541(18) 0.33130(13) -0.24165(12) 0.0170(3) Uani 1 1 d . U . . .
H29 H 0.4873 0.3691 -0.2918 0.020 Uiso 1 1 calc R U . . .
C24 C 0.19604(16) 0.04066(13) 0.03645(12) 0.0148(3) Uani 1 1 d . U . . .
H24A H 0.1336 0.0314 0.0766 0.018 Uiso 1 1 calc R U . . .
H24B H 0.1612 -0.0179 -0.0255 0.018 Uiso 1 1 calc R U . . .
C16 C 0.74292(16) 0.59615(12) 0.49759(11) 0.0121(3) Uani 1 1 d . U . . .
C34 C 0.66768(17) 0.39071(12) 0.16390(12) 0.0134(3) Uani 1 1 d . U . . .
H34A H 0.6996 0.3464 0.1157 0.016 Uiso 1 1 calc R U . . .
H34B H 0.7473 0.4511 0.2056 0.016 Uiso 1 1 calc R U . . .
C15 C 0.79214(17) 0.69117(12) 0.48200(12) 0.0153(3) Uani 1 1 d . U . . .
H15 H 0.7259 0.7243 0.4449 0.018 Uiso 1 1 calc R U . . .
C10 C 0.80186(17) 0.44869(13) 0.57180(12) 0.0142(3) Uani 1 1 d . U . . .
H10 H 0.8709 0.4276 0.6211 0.017 Uiso 1 1 calc R U . . .
C11 C 0.84316(17) 0.54742(12) 0.55262(11) 0.0136(3) Uani 1 1 d . U . . .
C33 C 0.62348(15) 0.33115(12) 0.23201(11) 0.0112(3) Uani 1 1 d . U . . .
C8 C 0.54453(17) 0.21182(12) 0.44634(12) 0.0157(3) Uani 1 1 d . U . . .
H8A H 0.6031 0.1895 0.4061 0.019 Uiso 1 1 calc R U . . .
H8B H 0.4938 0.1502 0.4587 0.019 Uiso 1 1 calc R U . . .
C20 C 0.67155(19) -0.03409(13) 0.38399(13) 0.0188(3) Uani 1 1 d . U . . .
H20 H 0.6849 -0.0536 0.4461 0.023 Uiso 1 1 calc R U . . .
C30 C 0.64235(18) 0.31711(12) -0.19659(12) 0.0160(3) Uani 1 1 d . U . . .
H30 H 0.7170 0.3443 -0.2177 0.019 Uiso 1 1 calc R U . . .
C25 C 0.19507(16) 0.14202(13) 0.00678(12) 0.0148(3) Uani 1 1 d . U . . .
H25A H 0.1054 0.1359 -0.0500 0.018 Uiso 1 1 calc R U . . .
H25B H 0.2029 0.1979 0.0658 0.018 Uiso 1 1 calc R U . . .
C18 C 0.51688(17) -0.00020(12) 0.23175(12) 0.0130(3) Uani 1 1 d . U . . .
C26 C 0.30741(17) 0.20266(12) -0.10290(12) 0.0129(3) Uani 1 1 d . U . . .
H26 H 0.2153 0.2082 -0.1419 0.015 Uiso 1 1 calc R U . . .
C7 C 0.31213(17) 0.21516(12) 0.33407(12) 0.0140(3) Uani 1 1 d . U . . .
H7 H 0.2820 0.1462 0.3360 0.017 Uiso 1 1 calc R U . . .
C17 C 0.37419(17) 0.00197(12) 0.17184(12) 0.0131(3) Uani 1 1 d . U . . .
H17 H 0.2975 -0.0309 0.1878 0.016 Uiso 1 1 calc R U . . .
C27 C 0.42368(17) 0.23707(12) -0.13485(11) 0.0125(3) Uani 1 1 d . U . . .
C28 C 0.39723(17) 0.28955(12) -0.21223(12) 0.0149(3) Uani 1 1 d . U . . .
H28 H 0.3032 0.2963 -0.2447 0.018 Uiso 1 1 calc R U . . .
C23 C 0.63408(17) 0.02441(11) 0.20026(12) 0.0129(3) Uani 1 1 d . U . . .
C6 C 0.20977(17) 0.25774(12) 0.26862(12) 0.0136(3) Uani 1 1 d . U . . .
C22 C 0.76892(17) 0.02066(12) 0.26337(13) 0.0162(3) Uani 1 1 d . U . . .
H22 H 0.8489 0.0374 0.2438 0.019 Uiso 1 1 calc R U . . .
C14 C 0.93680(18) 0.73753(13) 0.52027(13) 0.0190(3) Uani 1 1 d . U . . .
H14 H 0.9687 0.8017 0.5083 0.023 Uiso 1 1 calc R U . . .
C35 C 0.53764(17) 0.42597(12) 0.10497(12) 0.0142(3) Uani 1 1 d . U . . .
H35A H 0.4583 0.3647 0.0659 0.017 Uiso 1 1 calc R U . . .
H35B H 0.5071 0.4697 0.1545 0.017 Uiso 1 1 calc R U . . .
C9 C 0.63929(18) 0.28839(13) 0.54786(12) 0.0168(3) Uani 1 1 d . U . . .
H9A H 0.5876 0.2950 0.5963 0.020 Uiso 1 1 calc R U . . .
H9B H 0.7263 0.2647 0.5788 0.020 Uiso 1 1 calc R U . . .
C12 C 0.98915(17) 0.59712(13) 0.59223(12) 0.0176(3) Uani 1 1 d . U . . .
H12 H 1.0565 0.5655 0.6306 0.021 Uiso 1 1 calc R U . . .
C21 C 0.78739(18) -0.00724(13) 0.35422(13) 0.0185(3) Uani 1 1 d . U . . .
H21 H 0.8801 -0.0081 0.3967 0.022 Uiso 1 1 calc R U . . .
C13 C 1.03587(18) 0.69094(14) 0.57614(13) 0.0206(4) Uani 1 1 d . U . . .
H13 H 1.1346 0.7235 0.6029 0.025 Uiso 1 1 calc R U . . .
C4 C -0.03305(18) 0.23041(14) 0.15029(13) 0.0207(4) Uani 1 1 d . U . . .
H4 H -0.1274 0.1890 0.1169 0.025 Uiso 1 1 calc R U . . .
C36 C 0.56646(17) 0.48614(12) 0.03153(12) 0.0150(3) Uani 1 1 d . U . . .
H36A H 0.6408 0.5501 0.0710 0.018 Uiso 1 1 calc R U . . .
H36B H 0.6034 0.4444 -0.0150 0.018 Uiso 1 1 calc R U . . .
C2 C 0.14011(18) 0.38896(13) 0.18336(12) 0.0171(3) Uani 1 1 d . U . . .
H2 H 0.1632 0.4537 0.1697 0.021 Uiso 1 1 calc R U . . .
C19 C 0.53745(18) -0.03207(12) 0.32242(12) 0.0162(3) Uani 1 1 d . U . . .
H19 H 0.4578 -0.0524 0.3413 0.019 Uiso 1 1 calc R U . . .
O7 O 0.0059(3) 0.37229(14) 0.77194(15) 0.0641(6) Uani 1 1 d . U . . .
H7A H 0.0148 0.3144 0.7444 0.096 Uiso 1 1 calc R U . . .
C3 C 0.00386(18) 0.32689(14) 0.13333(13) 0.0196(3) Uani 1 1 d . U . . .
H3 H -0.0657 0.3503 0.0867 0.024 Uiso 1 1 calc R U . . .
C5 C 0.06966(18) 0.19648(13) 0.21617(13) 0.0177(3) Uani 1 1 d . U . . .
H5 H 0.0458 0.1302 0.2267 0.021 Uiso 1 1 calc R U . . .
B1 B 0.8945(2) 0.09027(17) 0.69463(16) 0.0238(4) Uani 1 1 d . U . . .
C37 C 0.0337(3) 0.3816(2) 0.8760(2) 0.0484(6) Uani 1 1 d . U . . .
H37A H 0.1361 0.3900 0.9114 0.073 Uiso 1 1 calc R U . . .
H37B H -0.0192 0.3194 0.8846 0.073 Uiso 1 1 calc R U . . .
H37C H 0.0037 0.4418 0.9050 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.8685(11) . ?
Mn1 O1 1.9042(11) . ?
Mn1 N1 1.9798(13) . ?
Mn1 N2 1.9855(13) . ?
Mn1 O6 2.0950(11) . ?
Mn1 O1 2.5261(11) 2_666 ?
Mn2 O3 1.8730(11) . ?
Mn2 O4 1.8909(11) . ?
Mn2 N3 1.9851(13) . ?
Mn2 N4 1.9859(13) . ?
Mn2 O5 2.1144(11) . ?
O3 C32 1.3262(19) . ?
F3 B1 1.396(2) . ?
O2 C1 1.3233(19) . ?
O4 C23 1.3449(19) . ?
O1 C16 1.3490(18) . ?
O1 Mn1 2.5262(11) 2_666 ?
O6 C33 1.2633(19) . ?
O5 C33 1.2639(19) . ?
F4 B1 1.389(3) . ?
N1 C7 1.287(2) . ?
N1 C8 1.473(2) . ?
N4 C17 1.286(2) . ?
N4 C24 1.4698(19) . ?
N3 C26 1.290(2) . ?
N3 C25 1.4796(19) . ?
F1 B1 1.389(2) . ?
F2 B1 1.368(2) . ?
N2 C10 1.284(2) . ?
N2 C9 1.472(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.419(2) . ?
C32 C31 1.406(2) . ?
C32 C27 1.418(2) . ?
C31 C30 1.384(2) . ?
C31 H31 0.9500 . ?
C29 C28 1.378(2) . ?
C29 C30 1.399(2) . ?
C29 H29 0.9500 . ?
C24 C25 1.522(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C16 C15 1.398(2) . ?
C16 C11 1.417(2) . ?
C34 C33 1.509(2) . ?
C34 C35 1.531(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C15 C14 1.388(2) . ?
C15 H15 0.9500 . ?
C10 C11 1.449(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(2) . ?
C8 C9 1.525(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C20 C19 1.378(2) . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C30 H30 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C18 C19 1.409(2) . ?
C18 C23 1.416(2) . ?
C18 C17 1.442(2) . ?
C26 C27 1.441(2) . ?
C26 H26 0.9500 . ?
C7 C6 1.443(2) . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C27 C28 1.409(2) . ?
C28 H28 0.9500 . ?
C23 C22 1.398(2) . ?
C6 C5 1.413(2) . ?
C22 C21 1.387(2) . ?
C22 H22 0.9500 . ?
C14 C13 1.395(3) . ?
C14 H14 0.9500 . ?
C35 C36 1.521(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C21 H21 0.9500 . ?
C13 H13 0.9500 . ?
C4 C5 1.375(3) . ?
C4 C3 1.397(3) . ?
C4 H4 0.9500 . ?
C36 C36 1.518(3) 2_665 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C2 C3 1.384(2) . ?
C2 H2 0.9500 . ?
C19 H19 0.9500 . ?
O7 C37 1.397(3) . ?
O7 H7A 0.8400 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 94.20(5) . . ?
O2 Mn1 N1 92.21(5) . . ?
O1 Mn1 N1 165.72(5) . . ?
O2 Mn1 N2 174.51(5) . . ?
O1 Mn1 N2 89.92(5) . . ?
N1 Mn1 N2 82.98(5) . . ?
O2 Mn1 O6 96.56(5) . . ?
O1 Mn1 O6 98.36(5) . . ?
N1 Mn1 O6 93.55(5) . . ?
N2 Mn1 O6 86.41(5) . . ?
O2 Mn1 O1 91.61(4) . 2_666 ?
O1 Mn1 O1 81.90(4) . 2_666 ?
N1 Mn1 O1 85.19(4) . 2_666 ?
N2 Mn1 O1 85.38(4) . 2_666 ?
O6 Mn1 O1 171.78(4) . 2_666 ?
O3 Mn2 O4 93.19(5) . . ?
O3 Mn2 N3 91.63(5) . . ?
O4 Mn2 N3 164.00(5) . . ?
O3 Mn2 N4 166.71(5) . . ?
O4 Mn2 N4 90.07(5) . . ?
N3 Mn2 N4 81.95(5) . . ?
O3 Mn2 O5 103.43(5) . . ?
O4 Mn2 O5 93.80(5) . . ?
N3 Mn2 O5 99.91(5) . . ?
N4 Mn2 O5 89.19(5) . . ?
C32 O3 Mn2 129.95(10) . . ?
C1 O2 Mn1 129.11(10) . . ?
C23 O4 Mn2 121.55(10) . . ?
C16 O1 Mn1 120.73(9) . . ?
C16 O1 Mn1 117.57(9) . 2_666 ?
Mn1 O1 Mn1 98.10(4) . 2_666 ?
C33 O6 Mn1 132.44(10) . . ?
C33 O5 Mn2 138.23(10) . . ?
C7 N1 C8 121.90(14) . . ?
C7 N1 Mn1 125.81(11) . . ?
C8 N1 Mn1 112.29(10) . . ?
C17 N4 C24 121.43(13) . . ?
C17 N4 Mn2 124.57(11) . . ?
C24 N4 Mn2 113.99(10) . . ?
C26 N3 C25 120.27(13) . . ?
C26 N3 Mn2 126.45(11) . . ?
C25 N3 Mn2 113.16(10) . . ?
C10 N2 C9 122.25(14) . . ?
C10 N2 Mn1 124.21(11) . . ?
C9 N2 Mn1 113.26(10) . . ?
O2 C1 C2 117.95(14) . . ?
O2 C1 C6 123.69(14) . . ?
C2 C1 C6 118.35(14) . . ?
O3 C32 C31 117.97(14) . . ?
O3 C32 C27 123.81(14) . . ?
C31 C32 C27 118.22(14) . . ?
C30 C31 C32 120.79(15) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C28 C29 C30 118.97(15) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N4 C24 C25 106.88(12) . . ?
N4 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
N4 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
O1 C16 C15 118.75(14) . . ?
O1 C16 C11 122.24(14) . . ?
C15 C16 C11 118.95(14) . . ?
C33 C34 C35 107.31(12) . . ?
C33 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
C33 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C14 C15 C16 120.64(15) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
N2 C10 C11 123.83(14) . . ?
N2 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C12 C11 C16 119.20(15) . . ?
C12 C11 C10 118.09(14) . . ?
C16 C11 C10 122.71(14) . . ?
O6 C33 O5 123.16(14) . . ?
O6 C33 C34 117.00(14) . . ?
O5 C33 C34 119.73(13) . . ?
N1 C8 C9 107.86(13) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C19 C20 C21 119.31(15) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C31 C30 C29 121.07(15) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
N3 C25 C24 106.98(12) . . ?
N3 C25 H25A 110.3 . . ?
C24 C25 H25A 110.3 . . ?
N3 C25 H25B 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C19 C18 C23 119.67(15) . . ?
C19 C18 C17 118.04(14) . . ?
C23 C18 C17 122.24(14) . . ?
N3 C26 C27 124.96(14) . . ?
N3 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
N1 C7 C6 124.93(15) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N4 C17 C18 124.04(14) . . ?
N4 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C28 C27 C32 119.71(14) . . ?
C28 C27 C26 117.79(14) . . ?
C32 C27 C26 122.42(14) . . ?
C29 C28 C27 121.16(15) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
O4 C23 C22 119.09(14) . . ?
O4 C23 C18 122.45(14) . . ?
C22 C23 C18 118.37(14) . . ?
C5 C6 C1 119.16(15) . . ?
C5 C6 C7 118.08(15) . . ?
C1 C6 C7 122.75(14) . . ?
C21 C22 C23 120.87(15) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C15 C14 C13 120.73(16) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C36 C35 C34 113.04(13) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N2 C9 C8 107.20(12) . . ?
N2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C13 C12 C11 121.06(16) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C22 C21 C20 120.81(16) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C12 C13 C14 119.40(15) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C5 C4 C3 118.83(15) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C36 C36 C35 112.20(17) 2_665 . ?
C36 C36 H36A 109.2 2_665 . ?
C35 C36 H36A 109.2 . . ?
C36 C36 H36B 109.2 2_665 . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C3 C2 C1 120.81(16) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C20 C19 C18 120.87(15) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C37 O7 H7A 109.5 . . ?
C2 C3 C4 121.11(16) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C4 C5 C6 121.62(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
F2 B1 F1 111.73(18) . . ?
F2 B1 F4 109.40(17) . . ?
F1 B1 F4 106.69(17) . . ?
F2 B1 F3 109.99(16) . . ?
F1 B1 F3 109.46(16) . . ?
F4 B1 F3 109.49(16) . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Mn2 O3 C32 166.10(12) . . . . ?
N3 Mn2 O3 C32 1.36(13) . . . . ?
N4 Mn2 O3 C32 62.1(3) . . . . ?
O5 Mn2 O3 C32 -99.22(12) . . . . ?
O1 Mn1 O2 C1 -155.69(13) . . . . ?
N1 Mn1 O2 C1 11.54(13) . . . . ?
O6 Mn1 O2 C1 105.38(13) . . . . ?
O1 Mn1 O2 C1 -73.70(13) 2_666 . . . ?
O3 Mn2 O4 C23 151.00(11) . . . . ?
N3 Mn2 O4 C23 -101.7(2) . . . . ?
N4 Mn2 O4 C23 -41.89(11) . . . . ?
O5 Mn2 O4 C23 47.30(11) . . . . ?
Mn1 O2 C1 C2 173.80(11) . . . . ?
Mn1 O2 C1 C6 -5.4(2) . . . . ?
Mn2 O3 C32 C31 174.87(10) . . . . ?
Mn2 O3 C32 C27 -5.9(2) . . . . ?
O3 C32 C31 C30 -178.67(14) . . . . ?
C27 C32 C31 C30 2.1(2) . . . . ?
C17 N4 C24 C25 146.36(14) . . . . ?
Mn2 N4 C24 C25 -34.28(15) . . . . ?
Mn1 O1 C16 C15 144.80(12) . . . . ?
Mn1 O1 C16 C15 -95.52(14) 2_666 . . . ?
Mn1 O1 C16 C11 -38.04(18) . . . . ?
Mn1 O1 C16 C11 81.65(15) 2_666 . . . ?
O1 C16 C15 C14 176.88(14) . . . . ?
C11 C16 C15 C14 -0.4(2) . . . . ?
C9 N2 C10 C11 -179.82(14) . . . . ?
Mn1 N2 C10 C11 6.6(2) . . . . ?
O1 C16 C11 C12 -175.63(14) . . . . ?
C15 C16 C11 C12 1.5(2) . . . . ?
O1 C16 C11 C10 3.2(2) . . . . ?
C15 C16 C11 C10 -179.59(14) . . . . ?
N2 C10 C11 C12 -167.71(15) . . . . ?
N2 C10 C11 C16 13.4(2) . . . . ?
Mn1 O6 C33 O5 -56.4(2) . . . . ?
Mn1 O6 C33 C34 119.76(14) . . . . ?
Mn2 O5 C33 O6 -175.44(10) . . . . ?
Mn2 O5 C33 C34 8.5(2) . . . . ?
C35 C34 C33 O6 -96.76(15) . . . . ?
C35 C34 C33 O5 79.55(17) . . . . ?
C7 N1 C8 C9 -144.05(15) . . . . ?
Mn1 N1 C8 C9 36.25(15) . . . . ?
C32 C31 C30 C29 -1.0(2) . . . . ?
C28 C29 C30 C31 -1.5(2) . . . . ?
C26 N3 C25 C24 139.96(14) . . . . ?
Mn2 N3 C25 C24 -36.22(15) . . . . ?
N4 C24 C25 N3 43.94(16) . . . . ?
C25 N3 C26 C27 173.66(14) . . . . ?
Mn2 N3 C26 C27 -10.7(2) . . . . ?
C8 N1 C7 C6 -173.21(14) . . . . ?
Mn1 N1 C7 C6 6.4(2) . . . . ?
C24 N4 C17 C18 176.85(14) . . . . ?
Mn2 N4 C17 C18 -2.4(2) . . . . ?
C19 C18 C17 N4 167.59(15) . . . . ?
C23 C18 C17 N4 -15.0(2) . . . . ?
O3 C32 C27 C28 180.00(14) . . . . ?
C31 C32 C27 C28 -0.8(2) . . . . ?
O3 C32 C27 C26 3.2(2) . . . . ?
C31 C32 C27 C26 -177.55(14) . . . . ?
N3 C26 C27 C28 -171.33(15) . . . . ?
N3 C26 C27 C32 5.5(2) . . . . ?
C30 C29 C28 C27 2.8(2) . . . . ?
C32 C27 C28 C29 -1.6(2) . . . . ?
C26 C27 C28 C29 175.26(15) . . . . ?
Mn2 O4 C23 C22 -145.39(12) . . . . ?
Mn2 O4 C23 C18 38.06(19) . . . . ?
C19 C18 C23 O4 173.69(14) . . . . ?
C17 C18 C23 O4 -3.7(2) . . . . ?
C19 C18 C23 C22 -2.9(2) . . . . ?
C17 C18 C23 C22 179.76(14) . . . . ?
O2 C1 C6 C5 175.65(14) . . . . ?
C2 C1 C6 C5 -3.5(2) . . . . ?
O2 C1 C6 C7 -5.2(2) . . . . ?
C2 C1 C6 C7 175.68(14) . . . . ?
N1 C7 C6 C5 -176.60(15) . . . . ?
N1 C7 C6 C1 4.2(2) . . . . ?
O4 C23 C22 C21 -176.19(15) . . . . ?
C18 C23 C22 C21 0.5(2) . . . . ?
C16 C15 C14 C13 -0.8(2) . . . . ?
C33 C34 C35 C36 -179.15(13) . . . . ?
C10 N2 C9 C8 -141.62(15) . . . . ?
Mn1 N2 C9 C8 32.58(15) . . . . ?
N1 C8 C9 N2 -43.48(16) . . . . ?
C16 C11 C12 C13 -1.6(2) . . . . ?
C10 C11 C12 C13 179.52(15) . . . . ?
C23 C22 C21 C20 1.2(3) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C15 C14 C13 C12 0.8(3) . . . . ?
C34 C35 C36 C36 175.97(16) . . . 2_665 ?
O2 C1 C2 C3 -175.61(15) . . . . ?
C6 C1 C2 C3 3.6(2) . . . . ?
C21 C20 C19 C18 -2.0(2) . . . . ?
C23 C18 C19 C20 3.7(2) . . . . ?
C17 C18 C19 C20 -178.84(15) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C5 C4 C3 C2 -1.5(3) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C1 C6 C5 C4 1.0(2) . . . . ?
C7 C6 C5 C4 -178.25(15) . . . . ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.054

