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

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

data_([Mn2(NITIm)3](BF4))n_173k_standard
_database_code_depnum_ccdc_archive 'CCDC 2002542'
loop_
_audit_author_name
_audit_author_address
'Yuuta IZUMI'
;Department of Chemistry, Hiroshima University
Japan
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
yuuta-izumi@hiroshima-u.ac.jp
dominique.luneau@univ-lyon1.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Mn2 N12 O6, B F4'
_chemical_formula_sum            'C30 H42 B F4 Mn2 N12 O6'
_chemical_formula_weight         863.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

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

_cell_length_a                   10.608(9)
_cell_length_b                   17.057(15)
_cell_length_c                   10.701(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.415(11)
_cell_angle_gamma                90
_cell_volume                     1936(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16088
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.7880
_cell_measurement_theta_min      2.1897
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             902
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Methanol diffusion in water solution of the constituants'
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.032
_exptl_special_details           
;

;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22233
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         29.376
_diffrn_reflns_theta_full        25.242
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                6604
_reflns_number_total             9567
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 2182 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1455
_refine_special_details          'Refined as a 2-component twin.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,
 H7AC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,H6BC), C7B(H7BA,
 H7BB,H7BC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,H5CC), C6C(H6CA,H6CB,H6CC),
 C7C(H7CA,H7CB,H7CC)
2.b Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C10A(H10A), C9B(H9B), C10B(H10B), C9C(H9C), C10C(H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.54316(8) 0.47405(5) 0.18142(8) 0.0253(2) Uani 1 1 d . . . . .
Mn2 Mn 0.54134(7) 0.31492(4) 0.68598(8) 0.0234(2) Uani 1 1 d . . . . .
O1A O 0.3728(4) 0.4999(2) 0.2304(4) 0.0289(9) Uani 1 1 d . . . . .
O2A O 0.4059(4) 0.7420(2) 0.4358(4) 0.0262(9) Uani 1 1 d . . . . .
N1A N 0.3583(5) 0.5546(3) 0.3253(5) 0.0282(12) Uani 1 1 d . . . . .
N2A N 0.3492(4) 0.6754(3) 0.3911(5) 0.0256(11) Uani 1 1 d . . . . .
N3A N 0.5872(5) 0.5970(3) 0.1815(5) 0.0278(11) Uani 1 1 d . . . . .
N4A N 0.5454(5) 0.7236(3) 0.2214(5) 0.0276(11) Uani 1 1 d . . . . .
C1A C 0.4091(6) 0.6258(3) 0.3170(6) 0.0256(12) Uani 1 1 d . . . . .
C2A C 0.2349(6) 0.5591(3) 0.3902(6) 0.0305(13) Uani 1 1 d . . . . .
C3A C 0.2573(5) 0.6349(3) 0.4717(6) 0.0282(13) Uani 1 1 d . . . . .
C4A C 0.1317(6) 0.5687(4) 0.2913(7) 0.0412(17) Uani 1 1 d . . . . .
H4AA H 0.049429 0.571790 0.332033 0.062 Uiso 1 1 calc R . . . .
H4AB H 0.146533 0.616888 0.243670 0.062 Uiso 1 1 calc R . . . .
H4AC H 0.132882 0.523626 0.234514 0.062 Uiso 1 1 calc R . . . .
C5A C 0.2130(6) 0.4857(4) 0.4663(7) 0.0405(16) Uani 1 1 d . . . . .
H5AA H 0.131497 0.489440 0.508512 0.061 Uiso 1 1 calc R . . . .
H5AB H 0.212891 0.439919 0.410995 0.061 Uiso 1 1 calc R . . . .
H5AC H 0.280357 0.480151 0.528864 0.061 Uiso 1 1 calc R . . . .
C6A C 0.3188(6) 0.6176(4) 0.5971(6) 0.0371(15) Uani 1 1 d . . . . .
H6AA H 0.258360 0.590729 0.651105 0.056 Uiso 1 1 calc R . . . .
H6AB H 0.392660 0.584069 0.584767 0.056 Uiso 1 1 calc R . . . .
H6AC H 0.345099 0.666895 0.636498 0.056 Uiso 1 1 calc R . . . .
C7A C 0.1421(6) 0.6854(4) 0.4887(7) 0.0375(15) Uani 1 1 d . . . . .
H7AA H 0.081653 0.658175 0.542160 0.056 Uiso 1 1 calc R . . . .
H7AB H 0.166656 0.735119 0.527853 0.056 Uiso 1 1 calc R . . . .
H7AC H 0.103178 0.695855 0.407032 0.056 Uiso 1 1 calc R . . . .
C8A C 0.5120(6) 0.6481(4) 0.2394(6) 0.0251(12) Uani 1 1 d . . . . .
C9A C 0.6763(6) 0.6417(4) 0.1244(6) 0.0335(14) Uani 1 1 d . . . . .
H9A H 0.744207 0.622779 0.075497 0.040 Uiso 1 1 calc R . . . .
C10A C 0.6505(6) 0.7192(4) 0.1501(6) 0.0343(15) Uani 1 1 d . . . . .
H10A H 0.698781 0.762719 0.122378 0.041 Uiso 1 1 calc R . . . .
O1B O 0.4894(4) 0.3453(2) 0.1870(4) 0.0341(10) Uani 1 1 d . . . . .
O2B O 0.3540(4) 0.3232(2) 0.5936(4) 0.0278(9) Uani 1 1 d . . . . .
N1B N 0.4260(5) 0.3210(3) 0.2828(5) 0.0281(11) Uani 1 1 d . . . . .
N2B N 0.3597(4) 0.3113(3) 0.4743(4) 0.0251(10) Uani 1 1 d . . . . .
N3B N 0.5970(5) 0.4502(3) 0.3638(5) 0.0285(11) Uani 1 1 d . . . . .
N4B N 0.5867(5) 0.3993(3) 0.5576(5) 0.0267(11) Uani 1 1 d . . . . .
C1B C 0.4429(5) 0.3467(3) 0.3995(6) 0.0251(12) Uani 1 1 d . . . . .
C2B C 0.3219(5) 0.2623(3) 0.2686(6) 0.0283(13) Uani 1 1 d . . . . .
C3B C 0.2802(6) 0.2513(3) 0.4094(6) 0.0289(13) Uani 1 1 d . . . . .
C4B C 0.3761(7) 0.1891(4) 0.2074(7) 0.0401(16) Uani 1 1 d . . . . .
H4BA H 0.309330 0.149846 0.197235 0.060 Uiso 1 1 calc R . . . .
H4BB H 0.410136 0.202736 0.125350 0.060 Uiso 1 1 calc R . . . .
H4BC H 0.443543 0.167688 0.260299 0.060 Uiso 1 1 calc R . . . .
C5B C 0.2240(7) 0.2997(5) 0.1820(7) 0.0453(18) Uani 1 1 d . . . . .
H5BA H 0.153483 0.263330 0.169651 0.068 Uiso 1 1 calc R . . . .
H5BB H 0.193083 0.348322 0.219631 0.068 Uiso 1 1 calc R . . . .
H5BC H 0.262677 0.311360 0.101244 0.068 Uiso 1 1 calc R . . . .
C6B C 0.3147(7) 0.1719(4) 0.4641(7) 0.0400(16) Uani 1 1 d . . . . .
H6BA H 0.264066 0.130994 0.423434 0.060 Uiso 1 1 calc R . . . .
H6BB H 0.404364 0.161494 0.450138 0.060 Uiso 1 1 calc R . . . .
H6BC H 0.297911 0.171854 0.554049 0.060 Uiso 1 1 calc R . . . .
C7B C 0.1426(6) 0.2688(4) 0.4343(7) 0.0404(16) Uani 1 1 d . . . . .
H7BA H 0.089714 0.229695 0.392051 0.061 Uiso 1 1 calc R . . . .
H7BB H 0.127270 0.266864 0.524488 0.061 Uiso 1 1 calc R . . . .
H7BC H 0.121706 0.321152 0.402607 0.061 Uiso 1 1 calc R . . . .
C8B C 0.5385(6) 0.4001(3) 0.4403(6) 0.0244(12) Uani 1 1 d . . . . .
C9B C 0.6891(6) 0.4837(4) 0.4362(6) 0.0321(14) Uani 1 1 d . . . . .
H9B H 0.747797 0.522035 0.409097 0.039 Uiso 1 1 calc R . . . .
C10B C 0.6827(6) 0.4526(3) 0.5558(6) 0.0311(14) Uani 1 1 d . . . . .
H10B H 0.735767 0.466061 0.624383 0.037 Uiso 1 1 calc R . . . .
O1C O 0.7067(4) 0.4599(2) 0.1259(4) 0.0336(10) Uani 1 1 d . . . . .
O2C O 0.7103(4) 0.3003(2) -0.2239(4) 0.0339(10) Uani 1 1 d . . . . .
N1C N 0.7199(5) 0.3868(3) 0.0701(5) 0.0305(12) Uani 1 1 d . . . . .
N2C N 0.7398(4) 0.3314(3) -0.1131(5) 0.0276(11) Uani 1 1 d . . . . .
N3C N 0.4853(5) 0.4573(3) -0.0037(5) 0.0262(10) Uani 1 1 d . . . . .
N4C N 0.4863(5) 0.3934(3) -0.1879(5) 0.0264(11) Uani 1 1 d . . . . .
C1C C 0.6724(5) 0.3791(3) -0.0475(6) 0.0264(12) Uani 1 1 d . . . . .
C2C C 0.8473(6) 0.3523(4) 0.0770(6) 0.0325(14) Uani 1 1 d . . . . .
C3C C 0.8369(6) 0.2903(4) -0.0312(6) 0.0342(15) Uani 1 1 d . . . . .
C4C C 0.9473(6) 0.4150(4) 0.0521(7) 0.0410(16) Uani 1 1 d . . . . .
H4CA H 1.031313 0.391200 0.057004 0.061 Uiso 1 1 calc R . . . .
H4CB H 0.934017 0.437166 -0.031413 0.061 Uiso 1 1 calc R . . . .
H4CC H 0.940632 0.456608 0.114788 0.061 Uiso 1 1 calc R . . . .
C5C C 0.8656(6) 0.3168(5) 0.2060(6) 0.0413(15) Uani 1 1 d . . . . .
H5CA H 0.949913 0.293604 0.212202 0.062 Uiso 1 1 calc R . . . .
H5CB H 0.856719 0.357803 0.269489 0.062 Uiso 1 1 calc R . . . .
H5CC H 0.801933 0.276107 0.219522 0.062 Uiso 1 1 calc R . . . .
C6C C 0.9559(6) 0.2749(5) -0.1027(7) 0.050(2) Uani 1 1 d . . . . .
H6CA H 1.017120 0.248360 -0.048316 0.076 Uiso 1 1 calc R . . . .
H6CB H 0.936765 0.241550 -0.174996 0.076 Uiso 1 1 calc R . . . .
H6CC H 0.991270 0.324743 -0.131471 0.076 Uiso 1 1 calc R . . . .
C7C C 0.7735(7) 0.2136(4) 0.0102(7) 0.0474(19) Uani 1 1 d . . . . .
H7CA H 0.696508 0.225776 0.056447 0.071 Uiso 1 1 calc R . . . .
H7CB H 0.752106 0.182112 -0.063497 0.071 Uiso 1 1 calc R . . . .
H7CC H 0.831482 0.184077 0.064209 0.071 Uiso 1 1 calc R . . . .
C8C C 0.5506(5) 0.4118(3) -0.0820(6) 0.0242(13) Uani 1 1 d . . . . .
C9C C 0.3736(6) 0.4704(4) -0.0642(6) 0.0323(14) Uani 1 1 d . . . . .
H9C H 0.306495 0.501658 -0.033326 0.039 Uiso 1 1 calc R . . . .
C10C C 0.3731(6) 0.4321(4) -0.1750(6) 0.0327(14) Uani 1 1 d . . . . .
H10C H 0.305793 0.431808 -0.234039 0.039 Uiso 1 1 calc R . . . .
F1 F 0.8537(5) 0.5262(4) -0.1947(6) 0.0831(18) Uani 1 1 d . . . . .
F2 F 0.9685(7) 0.6368(4) -0.2104(7) 0.117(3) Uani 1 1 d . . . . .
F3 F 1.0650(5) 0.5223(4) -0.2083(7) 0.100(2) Uani 1 1 d . . . . .
F4 F 0.9419(6) 0.5597(4) -0.3746(6) 0.0862(18) Uani 1 1 d . . . . .
B B 0.9575(10) 0.5601(6) -0.2354(13) 0.068(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1A 1.936(4) . ?
Mn1 N3A 2.148(5) . ?
Mn1 O1B 2.269(5) . ?
Mn1 N3B 2.070(5) . ?
Mn1 O1C 1.854(5) . ?
Mn1 N3C 2.089(5) . ?
Mn2 O2A 1.889(4) 2_646 ?
Mn2 N4A 2.066(5) 2_646 ?
Mn2 O2B 2.218(4) . ?
Mn2 N4B 2.049(5) . ?
Mn2 O2C 2.044(4) 1_556 ?
Mn2 N4C 1.992(5) 1_556 ?
O1A N1A 1.389(6) . ?
O2A N2A 1.370(6) . ?
N1A C1A 1.332(7) . ?
N1A C2A 1.489(8) . ?
N2A C1A 1.324(7) . ?
N2A C3A 1.478(8) . ?
N3A C8A 1.338(8) . ?
N3A C9A 1.363(8) . ?
N4A C8A 1.350(8) . ?
N4A C10A 1.358(8) . ?
C1A C8A 1.428(9) . ?
C2A C3A 1.576(8) . ?
C2A C4A 1.526(9) . ?
C2A C5A 1.513(9) . ?
C3A C6A 1.517(9) . ?
C3A C7A 1.507(8) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.379(9) . ?
C10A H10A 0.9500 . ?
O1B N1B 1.298(6) . ?
O2B N2B 1.294(6) . ?
N1B C1B 1.335(7) . ?
N1B C2B 1.498(7) . ?
N2B C1B 1.340(8) . ?
N2B C3B 1.494(7) . ?
N3B C8B 1.340(8) . ?
N3B C9B 1.368(7) . ?
N4B C8B 1.352(8) . ?
N4B C10B 1.366(7) . ?
C1B C8B 1.428(8) . ?
C2B C3B 1.585(9) . ?
C2B C4B 1.524(9) . ?
C2B C5B 1.526(8) . ?
C3B C6B 1.521(8) . ?
C3B C7B 1.515(9) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.387(9) . ?
C10B H10B 0.9500 . ?
O1C N1C 1.389(6) . ?
O2C N2C 1.335(6) . ?
N1C C1C 1.359(8) . ?
N1C C2C 1.476(8) . ?
N2C C1C 1.293(8) . ?
N2C C3C 1.519(7) . ?
N3C C8C 1.339(8) . ?
N3C C9C 1.365(8) . ?
N4C C8C 1.355(7) . ?
N4C C10C 1.377(8) . ?
C1C C8C 1.453(8) . ?
C2C C3C 1.572(9) . ?
C2C C4C 1.530(9) . ?
C2C C5C 1.519(9) . ?
C3C C6C 1.504(10) . ?
C3C C7C 1.537(10) . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C9C H9C 0.9500 . ?
C9C C10C 1.354(9) . ?
C10C H10C 0.9500 . ?
F1 B 1.321(11) . ?
F2 B 1.341(13) . ?
F3 B 1.339(11) . ?
F4 B 1.497(14) . ?

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 Mn1 N3A 88.91(18) . . ?
O1A Mn1 O1B 88.74(17) . . ?
O1A Mn1 N3B 92.4(2) . . ?
O1A Mn1 N3C 91.13(19) . . ?
N3A Mn1 O1B 177.46(19) . . ?
N3B Mn1 N3A 97.64(18) . . ?
N3B Mn1 O1B 81.51(17) . . ?
N3B Mn1 N3C 160.75(19) . . ?
O1C Mn1 O1A 173.73(19) . . ?
O1C Mn1 N3A 85.60(19) . . ?
O1C Mn1 O1B 96.80(18) . . ?
O1C Mn1 N3B 91.4(2) . . ?
O1C Mn1 N3C 86.98(19) . . ?
N3C Mn1 N3A 101.35(19) . . ?
N3C Mn1 O1B 79.65(17) . . ?
O2A Mn2 N4A 88.3(2) 2_646 2_646 ?
O2A Mn2 O2B 90.19(16) 2_646 . ?
O2A Mn2 N4B 85.86(19) 2_646 . ?
O2A Mn2 O2C 88.96(17) 2_646 1_556 ?
O2A Mn2 N4C 178.9(2) 2_646 1_556 ?
N4A Mn2 O2B 82.04(17) 2_646 . ?
N4B Mn2 N4A 163.48(19) . 2_646 ?
N4B Mn2 O2B 82.54(17) . . ?
O2C Mn2 N4A 94.2(2) 1_556 2_646 ?
O2C Mn2 O2B 176.17(17) 1_556 . ?
O2C Mn2 N4B 101.11(19) 1_556 . ?
N4C Mn2 N4A 92.7(2) 1_556 2_646 ?
N4C Mn2 O2B 89.60(18) 1_556 . ?
N4C Mn2 N4B 93.1(2) 1_556 . ?
N4C Mn2 O2C 91.32(18) 1_556 1_556 ?
N1A O1A Mn1 117.4(3) . . ?
N2A O2A Mn2 115.9(3) . 2_656 ?
O1A N1A C2A 118.6(4) . . ?
C1A N1A O1A 121.2(5) . . ?
C1A N1A C2A 110.0(5) . . ?
O2A N2A C3A 118.3(5) . . ?
C1A N2A O2A 121.8(5) . . ?
C1A N2A C3A 111.8(5) . . ?
C8A N3A Mn1 120.4(4) . . ?
C8A N3A C9A 105.1(5) . . ?
C9A N3A Mn1 134.3(4) . . ?
C8A N4A Mn2 122.2(4) . 2_656 ?
C8A N4A C10A 104.2(5) . . ?
C10A N4A Mn2 133.0(4) . 2_656 ?
N1A C1A C8A 126.3(5) . . ?
N2A C1A N1A 110.3(5) . . ?
N2A C1A C8A 123.4(5) . . ?
N1A C2A C3A 99.8(5) . . ?
N1A C2A C4A 108.1(5) . . ?
N1A C2A C5A 110.4(5) . . ?
C4A C2A C3A 113.6(5) . . ?
C5A C2A C3A 113.8(5) . . ?
C5A C2A C4A 110.5(5) . . ?
N2A C3A C2A 99.1(5) . . ?
N2A C3A C6A 109.0(5) . . ?
N2A C3A C7A 110.0(5) . . ?
C6A C3A C2A 113.1(5) . . ?
C7A C3A C2A 114.6(5) . . ?
C7A C3A C6A 110.4(6) . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3A C7A H7AA 109.5 . . ?
C3A C7A H7AB 109.5 . . ?
C3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N3A C8A N4A 113.5(5) . . ?
N3A C8A C1A 123.9(6) . . ?
N4A C8A C1A 122.6(6) . . ?
N3A C9A H9A 126.0 . . ?
N3A C9A C10A 108.0(6) . . ?
C10A C9A H9A 126.0 . . ?
N4A C10A C9A 109.3(6) . . ?
N4A C10A H10A 125.4 . . ?
C9A C10A H10A 125.4 . . ?
N1B O1B Mn1 117.5(3) . . ?
N2B O2B Mn2 112.4(3) . . ?
O1B N1B C1B 124.5(5) . . ?
O1B N1B C2B 121.3(5) . . ?
C1B N1B C2B 114.1(5) . . ?
O2B N2B C1B 123.6(5) . . ?
O2B N2B C3B 122.4(5) . . ?
C1B N2B C3B 113.8(5) . . ?
C8B N3B Mn1 125.2(4) . . ?
C8B N3B C9B 104.6(5) . . ?
C9B N3B Mn1 130.0(4) . . ?
C8B N4B Mn2 122.7(4) . . ?
C8B N4B C10B 104.9(5) . . ?
C10B N4B Mn2 131.0(4) . . ?
N1B C1B N2B 109.0(5) . . ?
N1B C1B C8B 125.9(6) . . ?
N2B C1B C8B 125.0(5) . . ?
N1B C2B C3B 101.1(4) . . ?
N1B C2B C4B 108.2(5) . . ?
N1B C2B C5B 106.3(5) . . ?
C4B C2B C3B 114.9(5) . . ?
C4B C2B C5B 109.8(5) . . ?
C5B C2B C3B 115.6(5) . . ?
N2B C3B C2B 101.6(4) . . ?
N2B C3B C6B 107.3(5) . . ?
N2B C3B C7B 108.9(5) . . ?
C6B C3B C2B 113.8(5) . . ?
C7B C3B C2B 114.9(5) . . ?
C7B C3B C6B 109.7(6) . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C3B C7B H7BA 109.5 . . ?
C3B C7B H7BB 109.5 . . ?
C3B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N3B C8B N4B 113.6(5) . . ?
N3B C8B C1B 123.4(5) . . ?
N4B C8B C1B 122.7(5) . . ?
N3B C9B H9B 125.6 . . ?
N3B C9B C10B 108.9(5) . . ?
C10B C9B H9B 125.6 . . ?
N4B C10B C9B 108.0(5) . . ?
N4B C10B H10B 126.0 . . ?
C9B C10B H10B 126.0 . . ?
N1C O1C Mn1 110.6(3) . . ?
N2C O2C Mn2 124.7(3) . 1_554 ?
O1C N1C C2C 115.5(4) . . ?
C1C N1C O1C 116.6(5) . . ?
C1C N1C C2C 109.9(5) . . ?
O2C N2C C3C 118.8(5) . . ?
C1C N2C O2C 127.3(5) . . ?
C1C N2C C3C 110.6(5) . . ?
C8C N3C Mn1 121.6(4) . . ?
C8C N3C C9C 104.5(5) . . ?
C9C N3C Mn1 132.5(4) . . ?
C8C N4C Mn2 125.0(4) . 1_554 ?
C8C N4C C10C 103.9(5) . . ?
C10C N4C Mn2 130.5(4) . 1_554 ?
N1C C1C C8C 121.4(5) . . ?
N2C C1C N1C 111.2(5) . . ?
N2C C1C C8C 126.7(5) . . ?
N1C C2C C3C 99.9(4) . . ?
N1C C2C C4C 110.4(5) . . ?
N1C C2C C5C 108.4(5) . . ?
C4C C2C C3C 112.8(6) . . ?
C5C C2C C3C 114.1(5) . . ?
C5C C2C C4C 110.6(5) . . ?
N2C C3C C2C 99.1(5) . . ?
N2C C3C C7C 105.3(5) . . ?
C6C C3C N2C 110.8(6) . . ?
C6C C3C C2C 115.9(5) . . ?
C6C C3C C7C 111.7(6) . . ?
C7C C3C C2C 112.9(6) . . ?
C2C C4C H4CA 109.5 . . ?
C2C C4C H4CB 109.5 . . ?
C2C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C3C C6C H6CA 109.5 . . ?
C3C C6C H6CB 109.5 . . ?
C3C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C3C C7C H7CA 109.5 . . ?
C3C C7C H7CB 109.5 . . ?
C3C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
N3C C8C N4C 113.4(5) . . ?
N3C C8C C1C 121.8(5) . . ?
N4C C8C C1C 124.4(5) . . ?
N3C C9C H9C 125.3 . . ?
C10C C9C N3C 109.5(6) . . ?
C10C C9C H9C 125.3 . . ?
N4C C10C H10C 125.6 . . ?
C9C C10C N4C 108.7(5) . . ?
C9C C10C H10C 125.6 . . ?
F1 B F2 115.7(11) . . ?
F1 B F3 115.4(8) . . ?
F1 B F4 103.9(8) . . ?
F2 B F4 102.2(8) . . ?
F3 B F2 110.7(9) . . ?
F3 B F4 107.6(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_([Mn2(NITIm)3]PF6)n
_database_code_depnum_ccdc_archive 'CCDC 2002547'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C30 H42 Mn2 N12 O6, P F6'
_chemical_formula_sum            'C30 H42 F6 Mn2 N12 O6 P'
_chemical_formula_weight         921.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.850(2)
_cell_length_b                   17.085(4)
_cell_length_c                   11.085(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.362(16)
_cell_angle_gamma                90
_cell_volume                     2049.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3821
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.2

_exptl_crystal_description       Plate-like
_exptl_crystal_colour            Dark-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             946
_exptl_transmission_factor_min   0.443
_exptl_transmission_factor_max   0.753
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.120
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'ImS 3.0 micro source'
_diffrn_measurement_device_type  '8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18850
_diffrn_reflns_av_unetI/netI     0.1365
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.999
_diffrn_reflns_theta_max         68.646
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             6880
_reflns_number_gt                3859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.863
_reflns_Friedel_fraction_full    0.881
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       SAINT
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2006)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6880
_refine_ls_number_parameters     515
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.1227
_refine_ls_wR_factor_ref         0.3399
_refine_ls_wR_factor_gt          0.2936
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004

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 0.3156(3) 0.57713(15) 0.4788(3) 0.0516(8) Uani 1 1 d . . . . .
Mn2 Mn 0.8101(2) 0.42286(14) 0.4716(3) 0.0508(9) Uani 1 1 d . . . . .
P1 P 0.7251(8) 0.6522(4) 0.0071(7) 0.087(2) Uani 1 1 d . . . . .
F1 F 0.703(3) 0.631(2) 0.1297(19) 0.207(15) Uani 1 1 d . . . . .
F2 F 0.588(2) 0.6483(19) -0.039(3) 0.189(12) Uani 1 1 d . . . . .
F3 F 0.714(3) 0.7427(15) 0.019(3) 0.221(16) Uani 1 1 d . . . . .
F4 F 0.747(3) 0.667(3) -0.119(2) 0.227(16) Uani 1 1 d . . . . .
F5 F 0.869(2) 0.660(2) 0.052(3) 0.194(11) Uani 1 1 d . . . . .
F6 F 0.737(4) 0.5664(14) -0.011(4) 0.28(2) Uani 1 1 d . . . . .
O1A O 0.2746(13) 0.6098(7) 0.6405(13) 0.062(4) Uani 1 1 d . . . . .
O2A O 0.0747(12) 0.8505(7) 0.5843(13) 0.058(3) Uani 1 1 d . . . . .
N1A N 0.1870(15) 0.6663(9) 0.6464(14) 0.053(4) Uani 1 1 d . . . . .
N2A N 0.1232(15) 0.7872(9) 0.6463(18) 0.063(5) Uani 1 1 d . . . . .
N3A N 0.3174(15) 0.6996(11) 0.4317(15) 0.060(4) Uani 1 1 d . . . . .
N4A N 0.2798(16) 0.8278(9) 0.4579(17) 0.063(5) Uani 1 1 d . . . . .
C1A C 0.1895(19) 0.7333(9) 0.5950(18) 0.052(5) Uani 1 1 d . . . . .
C2A C 0.128(2) 0.6725(11) 0.763(2) 0.071(6) Uani 1 1 d . . . . .
C3A C 0.041(2) 0.7474(12) 0.732(2) 0.064(5) Uani 1 1 d . . . . .
C4A C 0.225(3) 0.6831(16) 0.866(2) 0.092(8) Uani 1 1 d . . . . .
H4A1 H 0.186111 0.687004 0.940376 0.138 Uiso 1 1 calc R U . . .
H4A2 H 0.279753 0.638973 0.868814 0.138 Uiso 1 1 calc R U . . .
H4A3 H 0.270675 0.730015 0.852895 0.138 Uiso 1 1 calc R U . . .
C5A C 0.048(3) 0.5995(11) 0.784(3) 0.095(9) Uani 1 1 d . . . . .
H5A1 H 0.010934 0.604626 0.859493 0.143 Uiso 1 1 calc R U . . .
H5A2 H -0.015244 0.594707 0.719295 0.143 Uiso 1 1 calc R U . . .
H5A3 H 0.099641 0.553700 0.786447 0.143 Uiso 1 1 calc R U . . .
C6A C 0.021(2) 0.8011(15) 0.838(3) 0.091(8) Uani 1 1 d . . . . .
H6A1 H 0.098961 0.813337 0.879906 0.136 Uiso 1 1 calc R U . . .
H6A2 H -0.018226 0.848477 0.808044 0.136 Uiso 1 1 calc R U . . .
H6A3 H -0.031156 0.775452 0.891775 0.136 Uiso 1 1 calc R U . . .
C7A C -0.078(3) 0.7259(15) 0.662(2) 0.083(7) Uani 1 1 d . . . . .
H7A1 H -0.061117 0.691964 0.596124 0.125 Uiso 1 1 calc R U . . .
H7A2 H -0.131103 0.699481 0.714203 0.125 Uiso 1 1 calc R U . . .
H7A3 H -0.118173 0.772506 0.630472 0.125 Uiso 1 1 calc R U . . .
C8A C 0.2638(17) 0.7510(11) 0.495(2) 0.049(4) Uani 1 1 d . . . . .
C9A C 0.368(2) 0.7391(13) 0.346(2) 0.066(6) Uani 1 1 d . . . . .
H9A H 0.410683 0.716548 0.284895 0.080 Uiso 1 1 calc R U . . .
C10A C 0.350(2) 0.8171(13) 0.358(2) 0.073(6) Uani 1 1 d . . . . .
H10A H 0.378241 0.856398 0.309508 0.088 Uiso 1 1 calc R U . . .
O1B O 0.3072(12) 0.4522(7) 0.5414(16) 0.069(4) Uani 1 1 d . . . . .
O2B O -0.0902(10) 0.4298(7) 0.6515(12) 0.053(3) Uani 1 1 d . . . . .
N1B N 0.2163(14) 0.4282(10) 0.5967(16) 0.059(4) Uani 1 1 d . . . . .
N2B N 0.0270(15) 0.4180(10) 0.6490(14) 0.057(4) Uani 1 1 d . . . . .
N3B N 0.1361(17) 0.5564(8) 0.4290(18) 0.072(6) Uani 1 1 d . . . . .
N4B N -0.0633(13) 0.5063(8) 0.4324(15) 0.051(4) Uani 1 1 d . . . . .
C1B C 0.101(2) 0.4530(10) 0.5741(18) 0.054(5) Uani 1 1 d . . . . .
C2B C 0.234(2) 0.3717(12) 0.694(2) 0.067(5) Uani 1 1 d . . . . .
C3B C 0.0924(18) 0.3582(11) 0.7339(19) 0.059(5) Uani 1 1 d . . . . .
C4B C 0.316(3) 0.405(2) 0.792(2) 0.099(9) Uani 1 1 d . . . . .
H4B1 H 0.328174 0.368227 0.856820 0.149 Uiso 1 1 calc R U . . .
H4B2 H 0.394530 0.417739 0.761847 0.149 Uiso 1 1 calc R U . . .
H4B3 H 0.279748 0.452200 0.821346 0.149 Uiso 1 1 calc R U . . .
C5B C 0.289(3) 0.2984(15) 0.642(3) 0.113(11) Uani 1 1 d . . . . .
H5B1 H 0.302447 0.259586 0.703946 0.170 Uiso 1 1 calc R U . . .
H5B2 H 0.233951 0.278217 0.577578 0.170 Uiso 1 1 calc R U . . .
H5B3 H 0.367088 0.311255 0.610381 0.170 Uiso 1 1 calc R U . . .
C6B C 0.069(2) 0.3800(16) 0.860(2) 0.079(7) Uani 1 1 d . . . . .
H6B1 H 0.106578 0.429825 0.879807 0.119 Uiso 1 1 calc R U . . .
H6B2 H -0.018228 0.383235 0.867837 0.119 Uiso 1 1 calc R U . . .
H6B3 H 0.104349 0.341006 0.915075 0.119 Uiso 1 1 calc R U . . .
C7B C 0.036(2) 0.2805(11) 0.697(3) 0.089(8) Uani 1 1 d . . . . .
H7B1 H 0.053273 0.268887 0.615549 0.134 Uiso 1 1 calc R U . . .
H7B2 H 0.070925 0.240400 0.750186 0.134 Uiso 1 1 calc R U . . .
H7B3 H -0.051652 0.282629 0.702948 0.134 Uiso 1 1 calc R U . . .
C8B C 0.0571(17) 0.5047(10) 0.4814(16) 0.044(4) Uani 1 1 d . . . . .
C9B C 0.052(2) 0.5891(12) 0.334(2) 0.069(6) Uani 1 1 d . . . . .
H9B H 0.075073 0.625134 0.276692 0.082 Uiso 1 1 calc R U . . .
C10B C -0.0657(17) 0.5597(10) 0.3389(18) 0.054(5) Uani 1 1 d . . . . .
H10B H -0.134585 0.573472 0.288277 0.064 Uiso 1 1 calc R U . . .
O1C O 0.3569(13) 0.5569(9) 0.3196(17) 0.084(5) Uani 1 1 d . . . . .
O2C O 0.7134(12) 0.4161(8) 0.3064(13) 0.065(4) Uani 1 1 d . . . . .
N1C N 0.4132(15) 0.4864(10) 0.3082(16) 0.062(4) Uani 1 1 d . . . . .
N2C N 0.5977(13) 0.4388(8) 0.2869(14) 0.049(4) Uani 1 1 d . . . . .
N3C N 0.5008(16) 0.5609(9) 0.5327(16) 0.062(4) Uani 1 1 d . . . . .
N4C N 0.6875(14) 0.4997(9) 0.5276(14) 0.054(4) Uani 1 1 d . . . . .
C1C C 0.531(2) 0.4844(11) 0.3556(16) 0.054(5) Uani 1 1 d . . . . .
C2C C 0.404(2) 0.4530(16) 0.181(2) 0.078(7) Uani 1 1 d . . . . .
C3C C 0.515(2) 0.3982(12) 0.189(2) 0.066(6) Uani 1 1 d . . . . .
C4C C 0.415(3) 0.5209(18) 0.092(3) 0.100(9) Uani 1 1 d . . . . .
H4C1 H 0.409160 0.501057 0.010739 0.150 Uiso 1 1 calc R U . . .
H4C2 H 0.348653 0.557386 0.100972 0.150 Uiso 1 1 calc R U . . .
H4C3 H 0.492562 0.546833 0.108582 0.150 Uiso 1 1 calc R U . . .
C5C C 0.274(2) 0.4184(15) 0.162(2) 0.086(7) Uani 1 1 d . . . . .
H5C1 H 0.261894 0.396176 0.082495 0.128 Uiso 1 1 calc R U . . .
H5C2 H 0.263510 0.378481 0.221371 0.128 Uiso 1 1 calc R U . . .
H5C3 H 0.213753 0.459057 0.170561 0.128 Uiso 1 1 calc R U . . .
C6C C 0.577(3) 0.388(2) 0.076(2) 0.098(9) Uani 1 1 d . . . . .
H6C1 H 0.521709 0.362007 0.016751 0.147 Uiso 1 1 calc R U . . .
H6C2 H 0.599341 0.438056 0.045359 0.147 Uiso 1 1 calc R U . . .
H6C3 H 0.650030 0.356603 0.091470 0.147 Uiso 1 1 calc R U . . .
C7C C 0.486(3) 0.3172(14) 0.246(3) 0.102(9) Uani 1 1 d . . . . .
H7C1 H 0.445701 0.325590 0.319504 0.154 Uiso 1 1 calc R U . . .
H7C2 H 0.432002 0.287756 0.190342 0.154 Uiso 1 1 calc R U . . .
H7C3 H 0.561096 0.288711 0.264173 0.154 Uiso 1 1 calc R U . . .
C8C C 0.5745(15) 0.5146(10) 0.4671(18) 0.045(4) Uani 1 1 d . . . . .
C9C C 0.571(2) 0.5720(12) 0.641(2) 0.062(5) Uani 1 1 d . . . . .
H9C H 0.547236 0.599314 0.707821 0.075 Uiso 1 1 calc R U . . .
C10C C 0.6797(19) 0.5367(12) 0.633(2) 0.060(5) Uani 1 1 d . . . . .
H10C H 0.743324 0.537741 0.694055 0.072 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 O1C 1.885(18) . ?
Mn1 O1A 1.960(15) . ?
Mn1 N3B 2.02(2) . ?
Mn1 N3C 2.071(17) . ?
Mn1 N3A 2.158(18) . ?
Mn1 O1B 2.248(13) . ?
Mn2 O2A 1.896(13) 2_646 ?
Mn2 N4C 2.001(16) . ?
Mn2 O2C 2.043(15) . ?
Mn2 N4B 2.050(14) 1_655 ?
Mn2 N4A 2.077(18) 2_646 ?
Mn2 O2B 2.198(13) 1_655 ?
P1 F1 1.44(2) . ?
P1 F4 1.46(3) . ?
P1 F6 1.49(2) . ?
P1 F2 1.54(2) . ?
P1 F3 1.56(3) . ?
P1 F5 1.60(3) . ?
O1A N1A 1.361(19) . ?
O2A N2A 1.36(2) . ?
N1A C1A 1.28(2) . ?
N1A C2A 1.49(3) . ?
N2A C1A 1.32(3) . ?
N2A C3A 1.51(3) . ?
N3A C8A 1.29(3) . ?
N3A C9A 1.32(3) . ?
N4A C8A 1.39(2) . ?
N4A C10A 1.40(3) . ?
C1A C8A 1.45(3) . ?
C2A C4A 1.50(3) . ?
C2A C5A 1.54(3) . ?
C2A C3A 1.61(3) . ?
C3A C7A 1.50(3) . ?
C3A C6A 1.52(3) . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C5A H5A1 0.9600 . ?
C5A H5A2 0.9600 . ?
C5A H5A3 0.9600 . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C9A C10A 1.36(3) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
O1B N1B 1.27(2) . ?
O2B N2B 1.290(19) . ?
N1B C1B 1.33(3) . ?
N1B C2B 1.45(3) . ?
N2B C1B 1.34(3) . ?
N2B C3B 1.53(2) . ?
N3B C8B 1.39(2) . ?
N3B C9B 1.45(3) . ?
N4B C8B 1.38(2) . ?
N4B C10B 1.38(2) . ?
C1B C8B 1.41(3) . ?
C2B C4B 1.47(3) . ?
C2B C5B 1.52(3) . ?
C2B C3B 1.65(3) . ?
C3B C6B 1.49(3) . ?
C3B C7B 1.50(3) . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C5B H5B1 0.9600 . ?
C5B H5B2 0.9600 . ?
C5B H5B3 0.9600 . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C9B C10B 1.38(3) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
O1C N1C 1.36(2) . ?
O2C N2C 1.316(19) . ?
N1C C1C 1.35(3) . ?
N1C C2C 1.52(3) . ?
N2C C1C 1.34(2) . ?
N2C C3C 1.52(3) . ?
N3C C8C 1.37(2) . ?
N3C C9C 1.39(3) . ?
N4C C10C 1.34(3) . ?
N4C C8C 1.38(2) . ?
C1C C8C 1.39(3) . ?
C2C C3C 1.52(3) . ?
C2C C4C 1.53(4) . ?
C2C C5C 1.53(3) . ?
C3C C6C 1.47(3) . ?
C3C C7C 1.57(3) . ?
C4C H4C1 0.9600 . ?
C4C H4C2 0.9600 . ?
C4C H4C3 0.9600 . ?
C5C H5C1 0.9600 . ?
C5C H5C2 0.9600 . ?
C5C H5C3 0.9600 . ?
C6C H6C1 0.9600 . ?
C6C H6C2 0.9600 . ?
C6C H6C3 0.9600 . ?
C7C H7C1 0.9600 . ?
C7C H7C2 0.9600 . ?
C7C H7C3 0.9600 . ?
C9C C10C 1.33(3) . ?
C9C H9C 0.9300 . ?
C10C H10C 0.9300 . ?

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
O1C Mn1 O1A 174.0(6) . . ?
O1C Mn1 N3B 90.3(7) . . ?
O1A Mn1 N3B 91.1(7) . . ?
O1C Mn1 N3C 87.2(7) . . ?
O1A Mn1 N3C 93.3(6) . . ?
N3B Mn1 N3C 162.2(6) . . ?
O1C Mn1 N3A 86.8(7) . . ?
O1A Mn1 N3A 87.3(6) . . ?
N3B Mn1 N3A 97.5(6) . . ?
N3C Mn1 N3A 100.0(6) . . ?
O1C Mn1 O1B 97.6(6) . . ?
O1A Mn1 O1B 88.3(6) . . ?
N3B Mn1 O1B 81.7(5) . . ?
N3C Mn1 O1B 81.1(6) . . ?
N3A Mn1 O1B 175.5(7) . . ?
O2A Mn2 N4C 178.9(6) 2_646 . ?
O2A Mn2 O2C 88.6(5) 2_646 . ?
N4C Mn2 O2C 90.4(6) . . ?
O2A Mn2 N4B 85.1(5) 2_646 1_655 ?
N4C Mn2 N4B 94.7(6) . 1_655 ?
O2C Mn2 N4B 99.0(6) . 1_655 ?
O2A Mn2 N4A 87.3(6) 2_646 2_646 ?
N4C Mn2 N4A 93.1(7) . 2_646 ?
O2C Mn2 N4A 93.9(6) . 2_646 ?
N4B Mn2 N4A 164.8(6) 1_655 2_646 ?
O2A Mn2 O2B 92.3(5) 2_646 1_655 ?
N4C Mn2 O2B 88.6(6) . 1_655 ?
O2C Mn2 O2B 178.6(5) . 1_655 ?
N4B Mn2 O2B 82.1(5) 1_655 1_655 ?
N4A Mn2 O2B 85.1(6) 2_646 1_655 ?
F1 P1 F4 176(2) . . ?
F1 P1 F6 84(2) . . ?
F4 P1 F6 92(3) . . ?
F1 P1 F2 94.7(16) . . ?
F4 P1 F2 84.6(16) . . ?
F6 P1 F2 90(2) . . ?
F1 P1 F3 99(2) . . ?
F4 P1 F3 86(2) . . ?
F6 P1 F3 177(2) . . ?
F2 P1 F3 89.6(18) . . ?
F1 P1 F5 87.5(17) . . ?
F4 P1 F5 93.3(17) . . ?
F6 P1 F5 92(2) . . ?
F2 P1 F5 177.0(16) . . ?
F3 P1 F5 88.1(18) . . ?
N1A O1A Mn1 117.0(11) . . ?
N2A O2A Mn2 116.3(11) . 2_656 ?
C1A N1A O1A 125.1(17) . . ?
C1A N1A C2A 110.4(16) . . ?
O1A N1A C2A 116.2(15) . . ?
C1A N2A O2A 122.4(18) . . ?
C1A N2A C3A 108.8(15) . . ?
O2A N2A C3A 116.8(16) . . ?
C8A N3A C9A 105.9(18) . . ?
C8A N3A Mn1 121.0(14) . . ?
C9A N3A Mn1 133.0(15) . . ?
C8A N4A C10A 101.5(17) . . ?
C8A N4A Mn2 123.6(15) . 2_656 ?
C10A N4A Mn2 134.2(13) . 2_656 ?
N1A C1A N2A 113.6(19) . . ?
N1A C1A C8A 124.0(18) . . ?
N2A C1A C8A 122.3(15) . . ?
N1A C2A C4A 110(2) . . ?
N1A C2A C5A 110.8(18) . . ?
C4A C2A C5A 111(2) . . ?
N1A C2A C3A 98.8(16) . . ?
C4A C2A C3A 115.5(18) . . ?
C5A C2A C3A 111(2) . . ?
C7A C3A C6A 112(2) . . ?
C7A C3A N2A 108.0(18) . . ?
C6A C3A N2A 109.9(18) . . ?
C7A C3A C2A 112.4(18) . . ?
C6A C3A C2A 115.7(19) . . ?
N2A C3A C2A 97.6(16) . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2A C5A H5A1 109.5 . . ?
C2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C3A C6A H6A1 109.5 . . ?
C3A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C3A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C3A C7A H7A1 109.5 . . ?
C3A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C3A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N3A C8A N4A 114.1(19) . . ?
N3A C8A C1A 125.0(17) . . ?
N4A C8A C1A 120.9(18) . . ?
N3A C9A C10A 111(2) . . ?
N3A C9A H9A 124.6 . . ?
C10A C9A H9A 124.6 . . ?
C9A C10A N4A 108(2) . . ?
C9A C10A H10A 126.2 . . ?
N4A C10A H10A 126.2 . . ?
N1B O1B Mn1 120.5(10) . . ?
N2B O2B Mn2 113.0(11) . 1_455 ?
O1B N1B C1B 124.1(16) . . ?
O1B N1B C2B 120.9(15) . . ?
C1B N1B C2B 115.0(18) . . ?
O2B N2B C1B 125.6(16) . . ?
O2B N2B C3B 120.3(16) . . ?
C1B N2B C3B 114.1(16) . . ?
C8B N3B C9B 100.2(18) . . ?
C8B N3B Mn1 127.7(14) . . ?
C9B N3B Mn1 132.1(14) . . ?
C8B N4B C10B 105.9(14) . . ?
C8B N4B Mn2 122.3(11) . 1_455 ?
C10B N4B Mn2 130.1(12) . 1_455 ?
N1B C1B N2B 110.0(17) . . ?
N1B C1B C8B 126.9(19) . . ?
N2B C1B C8B 123.0(19) . . ?
N1B C2B C4B 109.1(19) . . ?
N1B C2B C5B 107(2) . . ?
C4B C2B C5B 112(2) . . ?
N1B C2B C3B 102.7(15) . . ?
C4B C2B C3B 113(2) . . ?
C5B C2B C3B 113.1(19) . . ?
C6B C3B C7B 112(2) . . ?
C6B C3B N2B 108.0(16) . . ?
C7B C3B N2B 105.3(17) . . ?
C6B C3B C2B 116.4(18) . . ?
C7B C3B C2B 114.8(18) . . ?
N2B C3B C2B 98.1(15) . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C2B C5B H5B1 109.5 . . ?
C2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C3B C6B H6B1 109.5 . . ?
C3B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C3B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C3B C7B H7B1 109.5 . . ?
C3B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C3B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N4B C8B N3B 114.8(16) . . ?
N4B C8B C1B 124.0(17) . . ?
N3B C8B C1B 121.2(18) . . ?
C10B C9B N3B 111.2(18) . . ?
C10B C9B H9B 124.4 . . ?
N3B C9B H9B 124.4 . . ?
N4B C10B C9B 107.8(16) . . ?
N4B C10B H10B 126.1 . . ?
C9B C10B H10B 126.1 . . ?
N1C O1C Mn1 112.9(13) . . ?
N2C O2C Mn2 123.3(11) . . ?
C1C N1C O1C 114.0(16) . . ?
C1C N1C C2C 110.2(16) . . ?
O1C N1C C2C 114.9(17) . . ?
O2C N2C C1C 128.8(15) . . ?
O2C N2C C3C 118.9(15) . . ?
C1C N2C C3C 111.1(15) . . ?
C8C N3C C9C 103.4(17) . . ?
C8C N3C Mn1 121.1(13) . . ?
C9C N3C Mn1 133.8(15) . . ?
C10C N4C C8C 103.0(16) . . ?
C10C N4C Mn2 132.0(13) . . ?
C8C N4C Mn2 124.0(12) . . ?
N2C C1C N1C 109.3(15) . . ?
N2C C1C C8C 124.2(18) . . ?
N1C C1C C8C 125.9(19) . . ?
N1C C2C C3C 100.6(17) . . ?
N1C C2C C4C 108(2) . . ?
C3C C2C C4C 114(2) . . ?
N1C C2C C5C 105.3(19) . . ?
C3C C2C C5C 119(2) . . ?
C4C C2C C5C 108(2) . . ?
C6C C3C N2C 113(2) . . ?
C6C C3C C2C 116(2) . . ?
N2C C3C C2C 100.3(16) . . ?
C6C C3C C7C 111(2) . . ?
N2C C3C C7C 103.8(17) . . ?
C2C C3C C7C 112(2) . . ?
C2C C4C H4C1 109.5 . . ?
C2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
C2C C5C H5C1 109.5 . . ?
C2C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
C2C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
C3C C6C H6C1 109.5 . . ?
C3C C6C H6C2 109.5 . . ?
H6C1 C6C H6C2 109.5 . . ?
C3C C6C H6C3 109.5 . . ?
H6C1 C6C H6C3 109.5 . . ?
H6C2 C6C H6C3 109.5 . . ?
C3C C7C H7C1 109.5 . . ?
C3C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C3C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
N3C C8C N4C 112.5(17) . . ?
N3C C8C C1C 120.9(17) . . ?
N4C C8C C1C 126.5(17) . . ?
C10C C9C N3C 108(2) . . ?
C10C C9C H9C 125.9 . . ?
N3C C9C H9C 125.9 . . ?
C9C C10C N4C 112.9(19) . . ?
C9C C10C H10C 123.6 . . ?
N4C C10C H10C 123.6 . . ?

_refine_diff_density_max         2.431
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_([Mn2(NITIm)3](BF4))n_293k
_database_code_depnum_ccdc_archive 'CCDC 2002545'
loop_
_audit_author_name
_audit_author_address
'Yuuta Izumi'
;Department of Chemistry, Hiroshima University
Japan
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
yuuta-izumi@hiroshima-u.ac.jp
dominique.luneau@univ-lyon1.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Mn2 N12 O6, B F4'
_chemical_formula_sum            'C30 H42 B F4 Mn2 N12 O6'
_chemical_formula_weight         863.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

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

_cell_length_a                   10.308(3)
_cell_length_b                   17.943(5)
_cell_length_c                   11.085(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.077(3)
_cell_angle_gamma                90
_cell_volume                     2045.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5518
_cell_measurement_temperature    293.(2)
_cell_measurement_theta_max      22.7554
_cell_measurement_theta_min      2.2887
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue-green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue-green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             890
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Methanol diffusion in water solution of the constituants'
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.032
_exptl_special_details           
;

;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24033
_diffrn_reflns_point_group_measured_fraction_full 0.496
_diffrn_reflns_point_group_measured_fraction_max 0.496
_diffrn_reflns_theta_max         23.644
_diffrn_reflns_theta_full        23.644
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1916
_reflns_number_total             3059
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      0.865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C10A(H10A), C9B(H9B), C10B(H10B), C9C(H9C), C10C(H10C)
2.b Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,
 H7AC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,H6BC), C7B(H7BA,
 H7BB,H7BC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,H5CC), C6C(H6CA,H6CB,H6CC),
 C7C(H7CA,H7CB,H7CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.44064(15) 0.52470(7) 0.18491(12) 0.0470(5) Uani 1 1 d . . . . .
Mn2 Mn 0.46404(14) 0.68450(8) 0.68649(12) 0.0457(4) Uani 1 1 d . . . . .
O1A O 0.6378(6) 0.4982(4) 0.2634(6) 0.058(2) Uani 1 1 d . . . . .
O2A O 0.6100(7) 0.2663(4) 0.4467(6) 0.0523(19) Uani 1 1 d . . . . .
N1A N 0.6594(8) 0.4418(4) 0.3358(7) 0.044(2) Uani 1 1 d . . . . .
N2A N 0.6509(9) 0.3327(5) 0.4192(8) 0.046(2) Uani 1 1 d . . . . .
N3A N 0.4132(8) 0.4065(4) 0.1864(7) 0.046(2) Uani 1 1 d . . . . .
N4A N 0.4460(8) 0.2856(5) 0.2323(8) 0.050(2) Uani 1 1 d . . . . .
C1A C 0.5963(9) 0.3776(6) 0.3329(9) 0.039(2) Uani 1 1 d . . . . .
C2A C 0.7681(11) 0.4445(6) 0.4355(11) 0.070(3) Uani 1 1 d . . . . .
C3A C 0.7625(11) 0.3672(5) 0.4896(9) 0.054(3) Uani 1 1 d . . . . .
C4A C 0.8893(14) 0.4609(15) 0.375(2) 0.230(15) Uani 1 1 d . . . . .
H4AA H 0.898300 0.425689 0.310521 0.345 Uiso 1 1 calc GR . . . .
H4AB H 0.962995 0.457263 0.432216 0.345 Uiso 1 1 calc GR . . . .
H4AC H 0.884517 0.510425 0.341608 0.345 Uiso 1 1 calc GR . . . .
C5A C 0.739(2) 0.5079(9) 0.5141(18) 0.223(14) Uani 1 1 d . . . . .
H5AA H 0.724185 0.551799 0.465696 0.334 Uiso 1 1 calc GR . . . .
H5AB H 0.811277 0.516086 0.572114 0.334 Uiso 1 1 calc GR . . . .
H5AC H 0.662703 0.496891 0.555697 0.334 Uiso 1 1 calc GR . . . .
C6A C 0.731(3) 0.3659(13) 0.6182(13) 0.225(15) Uani 1 1 d . . . . .
H6AA H 0.668810 0.404389 0.631761 0.338 Uiso 1 1 calc GR . . . .
H6AB H 0.808446 0.374009 0.669394 0.338 Uiso 1 1 calc GR . . . .
H6AC H 0.694286 0.318268 0.636409 0.338 Uiso 1 1 calc GR . . . .
C7A C 0.8761(16) 0.3204(8) 0.480(3) 0.200(14) Uani 1 1 d . . . . .
H7AA H 0.851690 0.269046 0.486604 0.300 Uiso 1 1 calc GR . . . .
H7AB H 0.940233 0.332546 0.544326 0.300 Uiso 1 1 calc GR . . . .
H7AC H 0.911648 0.328795 0.403657 0.300 Uiso 1 1 calc GR . . . .
C8A C 0.4863(10) 0.3550(6) 0.2488(10) 0.039(2) Uani 1 1 d . . . . .
C9A C 0.3218(11) 0.3642(6) 0.1252(9) 0.055(3) Uani 1 1 d . . . . .
H9A H 0.254581 0.382194 0.072855 0.066 Uiso 1 1 calc R . . . .
C10A C 0.3436(11) 0.2923(7) 0.1520(10) 0.054(3) Uani 1 1 d . . . . .
H10A H 0.294583 0.252668 0.119447 0.065 Uiso 1 1 calc R . . . .
O1B O 0.4713(8) 0.6507(4) 0.1912(6) 0.059(2) Uani 1 1 d . . . . .
O2B O 0.6450(6) 0.6819(4) 0.5831(6) 0.0553(17) Uani 1 1 d . . . . .
N1B N 0.5415(8) 0.6788(5) 0.2819(7) 0.051(2) Uani 1 1 d . . . . .
N2B N 0.6222(7) 0.6911(5) 0.4678(7) 0.043(2) Uani 1 1 d . . . . .
N3B N 0.3803(8) 0.5509(4) 0.3668(7) 0.049(2) Uani 1 1 d . . . . .
N4B N 0.4000(8) 0.6024(5) 0.5510(7) 0.049(2) Uani 1 1 d . . . . .
C1B C 0.5298(10) 0.6545(5) 0.3994(9) 0.046(3) Uani 1 1 d . . . . .
C2B C 0.6459(10) 0.7330(5) 0.2656(10) 0.048(3) Uani 1 1 d . . . . .
C3B C 0.7042(11) 0.7443(5) 0.3976(10) 0.056(3) Uani 1 1 d . . . . .
C4B C 0.5848(14) 0.8010(8) 0.2032(13) 0.095(4) Uani 1 1 d . . . . .
H4BA H 0.537350 0.786100 0.129504 0.143 Uiso 1 1 calc GR . . . .
H4BB H 0.651799 0.835614 0.185108 0.143 Uiso 1 1 calc GR . . . .
H4BC H 0.526606 0.824422 0.255493 0.143 Uiso 1 1 calc GR . . . .
C5B C 0.7350(11) 0.6953(8) 0.1822(11) 0.089(4) Uani 1 1 d . . . . .
H5BA H 0.763048 0.648278 0.216175 0.133 Uiso 1 1 calc GR . . . .
H5BB H 0.809439 0.726356 0.172596 0.133 Uiso 1 1 calc GR . . . .
H5BC H 0.689320 0.687261 0.104804 0.133 Uiso 1 1 calc GR . . . .
C6B C 0.6801(16) 0.8226(6) 0.4521(12) 0.098(5) Uani 1 1 d . . . . .
H6BA H 0.588568 0.829550 0.458879 0.148 Uiso 1 1 calc GR . . . .
H6BB H 0.711811 0.860273 0.400248 0.148 Uiso 1 1 calc GR . . . .
H6BC H 0.725023 0.826185 0.530756 0.148 Uiso 1 1 calc GR . . . .
C7B C 0.8465(12) 0.7203(8) 0.4222(12) 0.099(5) Uani 1 1 d . . . . .
H7BA H 0.872316 0.726942 0.506411 0.148 Uiso 1 1 calc GR . . . .
H7BB H 0.900791 0.750091 0.374509 0.148 Uiso 1 1 calc GR . . . .
H7BC H 0.855299 0.668722 0.401028 0.148 Uiso 1 1 calc GR . . . .
C8B C 0.4377(9) 0.6036(5) 0.4355(9) 0.035(2) Uani 1 1 d . . . . .
C9B C 0.3040(11) 0.5117(6) 0.4375(10) 0.060(3) Uani 1 1 d . . . . .
H9B H 0.253756 0.470250 0.415140 0.072 Uiso 1 1 calc R . . . .
C10B C 0.3153(11) 0.5451(5) 0.5494(11) 0.064(3) Uani 1 1 d . . . . .
H10B H 0.270411 0.530178 0.615202 0.077 Uiso 1 1 calc R . . . .
O1C O 0.2535(6) 0.5430(4) 0.0994(6) 0.0584(19) Uani 1 1 d . . . . .
O2C O 0.2889(7) 0.7060(4) -0.2220(6) 0.063(2) Uani 1 1 d . . . . .
N1C N 0.2313(8) 0.5948(5) 0.0237(7) 0.050(2) Uani 1 1 d . . . . .
N2C N 0.2469(7) 0.6713(4) -0.1281(7) 0.044(2) Uani 1 1 d . . . . .
N3C N 0.5007(8) 0.5431(5) 0.0020(7) 0.051(2) Uani 1 1 d . . . . .
N4C N 0.5111(8) 0.6070(4) -0.1709(7) 0.046(2) Uani 1 1 d . . . . .
C1C C 0.3103(9) 0.6190(5) -0.0659(9) 0.040(2) Uani 1 1 d . . . . .
C2C C 0.1125(10) 0.6441(6) 0.0293(10) 0.059(3) Uani 1 1 d . . . . .
C3C C 0.1121(11) 0.6901(8) -0.0923(11) 0.078(4) Uani 1 1 d . . . . .
C4C C -0.0053(11) 0.5944(8) 0.0388(12) 0.086(4) Uani 1 1 d . . . . .
H4CA H -0.012053 0.560510 -0.028359 0.129 Uiso 1 1 calc GR . . . .
H4CB H -0.082291 0.624591 0.037681 0.129 Uiso 1 1 calc GR . . . .
H4CC H 0.003876 0.566743 0.112978 0.129 Uiso 1 1 calc GR . . . .
C5C C 0.1375(13) 0.6917(8) 0.1443(11) 0.098(5) Uani 1 1 d . . . . .
H5CA H 0.142813 0.659791 0.214066 0.147 Uiso 1 1 calc GR . . . .
H5CB H 0.067386 0.726426 0.150162 0.147 Uiso 1 1 calc GR . . . .
H5CC H 0.217731 0.718410 0.140484 0.147 Uiso 1 1 calc GR . . . .
C6C C 0.0876(16) 0.7674(8) -0.0869(15) 0.146(8) Uani 1 1 d . . . . .
H6CA H 0.156666 0.791216 -0.038607 0.220 Uiso 1 1 calc GR . . . .
H6CB H 0.006652 0.775697 -0.051323 0.220 Uiso 1 1 calc GR . . . .
H6CC H 0.082929 0.787838 -0.167143 0.220 Uiso 1 1 calc GR . . . .
C7C C 0.0225(13) 0.6495(11) -0.1991(13) 0.136(7) Uani 1 1 d . . . . .
H7CA H 0.051829 0.663393 -0.276237 0.204 Uiso 1 1 calc GR . . . .
H7CB H -0.066429 0.664508 -0.194809 0.204 Uiso 1 1 calc GR . . . .
H7CC H 0.029032 0.596386 -0.189491 0.204 Uiso 1 1 calc GR . . . .
C8C C 0.4375(9) 0.5883(6) -0.0769(9) 0.042(3) Uani 1 1 d . . . . .
C9C C 0.6152(11) 0.5279(7) -0.0406(9) 0.058(3) Uani 1 1 d . . . . .
H9C H 0.677823 0.495490 -0.006110 0.070 Uiso 1 1 calc R . . . .
C10C C 0.6244(11) 0.5685(6) -0.1442(11) 0.059(3) Uani 1 1 d . . . . .
H10C H 0.696772 0.569711 -0.189762 0.071 Uiso 1 1 calc R . . . .
F1 F 0.1696(10) 0.4670(6) -0.1628(10) 0.166(4) Uani 1 1 d . . . . .
F2 F 0.0704(12) 0.3545(6) -0.1903(16) 0.202(6) Uani 1 1 d . . . . .
F3 F -0.0504(10) 0.4581(7) -0.1879(12) 0.185(6) Uani 1 1 d . . . . .
F4 F 0.0718(12) 0.4290(9) -0.3286(12) 0.202(6) Uani 1 1 d . . . . .
B B 0.064(2) 0.4238(12) -0.193(2) 0.128(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1A 2.205(7) . ?
Mn1 N3A 2.140(8) . ?
Mn1 O1B 2.284(7) . ?
Mn1 N3B 2.202(8) . ?
Mn1 O1C 2.114(7) . ?
Mn1 N3C 2.186(8) . ?
Mn2 O2A 2.181(7) 2_656 ?
Mn2 N4A 2.201(9) 2_656 ?
Mn2 O2B 2.258(6) . ?
Mn2 N4B 2.172(8) . ?
Mn2 O2C 2.167(7) 1_556 ?
Mn2 N4C 2.135(8) 1_556 ?
O1A N1A 1.301(9) . ?
O2A N2A 1.308(10) . ?
N1A C1A 1.322(12) . ?
N1A C2A 1.517(13) . ?
N2A C1A 1.343(12) . ?
N2A C3A 1.478(13) . ?
N3A C8A 1.351(13) . ?
N3A C9A 1.354(12) . ?
N4A C8A 1.320(13) . ?
N4A C10A 1.337(13) . ?
C1A C8A 1.474(15) . ?
C2A C3A 1.513(15) . ?
C2A C4A 1.49(2) . ?
C2A C5A 1.476(18) . ?
C3A C6A 1.485(19) . ?
C3A C7A 1.450(19) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.339(14) . ?
C10A H10A 0.9300 . ?
O1B N1B 1.297(9) . ?
O2B N2B 1.293(9) . ?
N1B C1B 1.387(12) . ?
N1B C2B 1.472(12) . ?
N2B C1B 1.345(12) . ?
N2B C3B 1.525(12) . ?
N3B C8B 1.328(11) . ?
N3B C9B 1.347(11) . ?
N4B C8B 1.364(12) . ?
N4B C10B 1.349(12) . ?
C1B C8B 1.396(13) . ?
C2B C3B 1.555(15) . ?
C2B C4B 1.517(16) . ?
C2B C5B 1.509(14) . ?
C3B C6B 1.556(14) . ?
C3B C7B 1.534(17) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.375(14) . ?
C10B H10B 0.9300 . ?
O1C N1C 1.262(9) . ?
O2C N2C 1.312(9) . ?
N1C C1C 1.398(12) . ?
N1C C2C 1.515(13) . ?
N2C C1C 1.310(11) . ?
N2C C3C 1.510(13) . ?
N3C C8C 1.329(12) . ?
N3C C9C 1.331(12) . ?
N4C C8C 1.373(12) . ?
N4C C10C 1.372(12) . ?
C1C C8C 1.436(13) . ?
C2C C3C 1.580(16) . ?
C2C C4C 1.516(15) . ?
C2C C5C 1.541(14) . ?
C3C C6C 1.411(18) . ?
C3C C7C 1.62(2) . ?
C4C H4CA 0.9600 . ?
C4C H4CB 0.9600 . ?
C4C H4CC 0.9600 . ?
C5C H5CA 0.9600 . ?
C5C H5CB 0.9600 . ?
C5C H5CC 0.9600 . ?
C6C H6CA 0.9600 . ?
C6C H6CB 0.9600 . ?
C6C H6CC 0.9600 . ?
C7C H7CA 0.9600 . ?
C7C H7CB 0.9600 . ?
C7C H7CC 0.9600 . ?
C9C H9C 0.9300 . ?
C9C C10C 1.369(14) . ?
C10C H10C 0.9300 . ?
F1 B 1.36(2) . ?
F2 B 1.24(2) . ?
F3 B 1.34(2) . ?
F4 B 1.51(3) . ?

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 Mn1 O1B 94.6(3) . . ?
N3A Mn1 O1A 84.3(3) . . ?
N3A Mn1 O1B 177.8(3) . . ?
N3A Mn1 N3B 99.1(3) . . ?
N3A Mn1 N3C 101.7(3) . . ?
N3B Mn1 O1A 89.8(3) . . ?
N3B Mn1 O1B 79.0(3) . . ?
O1C Mn1 O1A 175.3(3) . . ?
O1C Mn1 N3A 92.3(3) . . ?
O1C Mn1 O1B 88.8(3) . . ?
O1C Mn1 N3B 94.0(3) . . ?
O1C Mn1 N3C 82.5(3) . . ?
N3C Mn1 O1A 94.9(3) . . ?
N3C Mn1 O1B 80.3(3) . . ?
N3C Mn1 N3B 159.0(3) . . ?
O2A Mn2 N4A 80.7(3) 2_656 2_656 ?
O2A Mn2 O2B 86.1(3) 2_656 . ?
N4A Mn2 O2B 83.4(3) 2_656 . ?
N4B Mn2 O2A 85.0(2) . 2_656 ?
N4B Mn2 N4A 160.1(3) . 2_656 ?
N4B Mn2 O2B 81.7(3) . . ?
O2C Mn2 O2A 86.2(3) 1_556 2_656 ?
O2C Mn2 N4A 90.2(3) 1_556 2_656 ?
O2C Mn2 O2B 170.7(3) 1_556 . ?
O2C Mn2 N4B 102.8(3) 1_556 . ?
N4C Mn2 O2A 171.7(3) 1_556 2_656 ?
N4C Mn2 N4A 99.6(3) 1_556 2_656 ?
N4C Mn2 O2B 102.1(3) 1_556 . ?
N4C Mn2 N4B 96.4(3) 1_556 . ?
N4C Mn2 O2C 85.5(3) 1_556 1_556 ?
N1A O1A Mn1 121.6(5) . . ?
N2A O2A Mn2 124.0(5) . 2_646 ?
O1A N1A C1A 126.9(8) . . ?
O1A N1A C2A 120.7(8) . . ?
C1A N1A C2A 112.4(8) . . ?
O2A N2A C1A 125.9(8) . . ?
O2A N2A C3A 120.7(7) . . ?
C1A N2A C3A 113.3(8) . . ?
C8A N3A Mn1 127.8(7) . . ?
C8A N3A C9A 102.4(8) . . ?
C9A N3A Mn1 129.7(7) . . ?
C8A N4A Mn2 127.0(8) . 2_646 ?
C8A N4A C10A 103.5(10) . . ?
C10A N4A Mn2 129.5(8) . 2_646 ?
N1A C1A N2A 108.9(8) . . ?
N1A C1A C8A 127.6(10) . . ?
N2A C1A C8A 123.4(9) . . ?
C3A C2A N1A 102.2(9) . . ?
C4A C2A N1A 106.0(11) . . ?
C4A C2A C3A 114.7(13) . . ?
C5A C2A N1A 106.5(10) . . ?
C5A C2A C3A 117.2(13) . . ?
C5A C2A C4A 109.1(18) . . ?
N2A C3A C2A 103.0(8) . . ?
N2A C3A C6A 106.4(11) . . ?
C6A C3A C2A 114.3(13) . . ?
C7A C3A N2A 108.8(10) . . ?
C7A C3A C2A 116.6(13) . . ?
C7A C3A C6A 107.0(16) . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3A C7A H7AA 109.5 . . ?
C3A C7A H7AB 109.5 . . ?
C3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N3A C8A C1A 120.7(10) . . ?
N4A C8A N3A 114.6(9) . . ?
N4A C8A C1A 124.6(10) . . ?
N3A C9A H9A 125.4 . . ?
C10A C9A N3A 109.2(10) . . ?
C10A C9A H9A 125.4 . . ?
N4A C10A C9A 110.2(10) . . ?
N4A C10A H10A 124.9 . . ?
C9A C10A H10A 124.9 . . ?
N1B O1B Mn1 118.5(6) . . ?
N2B O2B Mn2 113.6(5) . . ?
O1B N1B C1B 121.6(8) . . ?
O1B N1B C2B 122.3(8) . . ?
C1B N1B C2B 115.9(9) . . ?
O2B N2B C1B 124.5(8) . . ?
O2B N2B C3B 121.0(8) . . ?
C1B N2B C3B 114.4(8) . . ?
C8B N3B Mn1 122.3(6) . . ?
C8B N3B C9B 107.0(8) . . ?
C9B N3B Mn1 129.5(6) . . ?
C8B N4B Mn2 123.1(6) . . ?
C10B N4B Mn2 133.7(8) . . ?
C10B N4B C8B 103.1(9) . . ?
N1B C1B C8B 125.5(10) . . ?
N2B C1B N1B 105.7(9) . . ?
N2B C1B C8B 128.7(9) . . ?
N1B C2B C3B 102.0(8) . . ?
N1B C2B C4B 107.7(9) . . ?
N1B C2B C5B 105.1(8) . . ?
C4B C2B C3B 116.4(9) . . ?
C5B C2B C3B 115.0(9) . . ?
C5B C2B C4B 109.4(10) . . ?
N2B C3B C2B 102.0(8) . . ?
N2B C3B C6B 104.9(9) . . ?
N2B C3B C7B 106.9(9) . . ?
C2B C3B C6B 114.9(10) . . ?
C7B C3B C2B 115.5(9) . . ?
C7B C3B C6B 111.2(11) . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C3B C7B H7BA 109.5 . . ?
C3B C7B H7BB 109.5 . . ?
C3B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N3B C8B N4B 112.5(8) . . ?
N3B C8B C1B 125.9(9) . . ?
N4B C8B C1B 121.6(9) . . ?
N3B C9B H9B 126.8 . . ?
N3B C9B C10B 106.4(9) . . ?
C10B C9B H9B 126.8 . . ?
N4B C10B C9B 110.9(10) . . ?
N4B C10B H10B 124.5 . . ?
C9B C10B H10B 124.5 . . ?
N1C O1C Mn1 122.0(6) . . ?
N2C O2C Mn2 128.3(5) . 1_554 ?
O1C N1C C1C 127.8(8) . . ?
O1C N1C C2C 120.8(8) . . ?
C1C N1C C2C 111.1(8) . . ?
O2C N2C C3C 117.6(8) . . ?
C1C N2C O2C 125.2(8) . . ?
C1C N2C C3C 117.1(8) . . ?
C8C N3C Mn1 123.0(7) . . ?
C8C N3C C9C 107.3(8) . . ?
C9C N3C Mn1 127.9(7) . . ?
C8C N4C Mn2 127.8(7) . 1_554 ?
C10C N4C Mn2 129.3(7) . 1_554 ?
C10C N4C C8C 102.8(8) . . ?
N1C C1C C8C 121.5(9) . . ?
N2C C1C N1C 107.6(8) . . ?
N2C C1C C8C 130.9(9) . . ?
N1C C2C C3C 102.9(8) . . ?
N1C C2C C4C 108.2(9) . . ?
N1C C2C C5C 105.6(9) . . ?
C4C C2C C3C 114.4(10) . . ?
C4C C2C C5C 110.8(10) . . ?
C5C C2C C3C 114.0(10) . . ?
N2C C3C C2C 99.2(8) . . ?
N2C C3C C7C 101.2(10) . . ?
C2C C3C C7C 110.7(11) . . ?
C6C C3C N2C 113.7(11) . . ?
C6C C3C C2C 117.8(11) . . ?
C6C C3C C7C 112.3(13) . . ?
C2C C4C H4CA 109.5 . . ?
C2C C4C H4CB 109.5 . . ?
C2C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C3C C6C H6CA 109.5 . . ?
C3C C6C H6CB 109.5 . . ?
C3C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C3C C7C H7CA 109.5 . . ?
C3C C7C H7CB 109.5 . . ?
C3C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
N3C C8C N4C 112.2(8) . . ?
N3C C8C C1C 125.9(9) . . ?
N4C C8C C1C 121.8(9) . . ?
N3C C9C H9C 126.1 . . ?
N3C C9C C10C 107.7(10) . . ?
C10C C9C H9C 126.1 . . ?
N4C C10C H10C 125.1 . . ?
C9C C10C N4C 109.9(10) . . ?
C9C C10C H10C 125.1 . . ?
F1 B F4 97(2) . . ?
F2 B F1 122(2) . . ?
F2 B F3 120(2) . . ?
F2 B F4 94.8(15) . . ?
F3 B F1 114.7(14) . . ?
F3 B F4 97.2(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_([Mn2(NITIm)3](BF4))n_252k
_database_code_depnum_ccdc_archive 'CCDC 2002544'
loop_
_audit_author_name
_audit_author_address
'Yuuta IZUMI'
;Department of Chemistry, Hiroshima University
Japan
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_audit_creation_date             2020-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
yuuta-izumi@hiroshima-u.ac.jp
dominique.luneau@univ-lyon1.fr
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Mn2 N12 O6, B F4'
_chemical_formula_sum            'C30 H42 B F4 Mn2 N12 O6'
_chemical_formula_weight         863.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

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

_cell_length_a                   10.532(2)
_cell_length_b                   17.537(4)
_cell_length_c                   10.786(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.607(2)
_cell_angle_gamma                90
_cell_volume                     1988.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6007
_cell_measurement_temperature    252.(2)
_cell_measurement_theta_max      25.5466
_cell_measurement_theta_min      2.2199
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             890
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Methanol diffusion in water solution of the constituants'
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.032
_exptl_special_details           
;

;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23036
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.153
_diffrn_reflns_theta_min         1.892
_diffrn_ambient_temperature      252.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Bruker Turbo X-ray Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                7137
_reflns_number_total             9685
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 2721 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9685
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+0.8002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C10A(H10A), C9B(H9B), C10B(H10B), C9C(H9C), C10C(H10C)
2.b Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,
 H7AC), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB,H5BC), C6B(H6BA,H6BB,H6BC), C7B(H7BA,
 H7BB,H7BC), C4C(H4CA,H4CB,H4CC), C5C(H5CA,H5CB,H5CC), C6C(H6CA,H6CB,H6CC),
 C7C(H7CA,H7CB,H7CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.44206(8) 0.52338(4) 0.18681(7) 0.0302(2) Uani 1 1 d . . . . .
Mn2 Mn 0.44765(8) 0.68883(4) 0.68546(7) 0.0278(2) Uani 1 1 d . . . . .
O1A O 0.6285(4) 0.5027(2) 0.2619(4) 0.0390(10) Uani 1 1 d . . . . .
O2A O 0.6052(4) 0.2597(2) 0.4405(4) 0.0329(9) Uani 1 1 d . . . . .
N1A N 0.6519(5) 0.4430(3) 0.3380(4) 0.0314(11) Uani 1 1 d . . . . .
N2A N 0.6664(5) 0.3241(3) 0.3978(5) 0.0360(12) Uani 1 1 d . . . . .
N3A N 0.4135(5) 0.4011(3) 0.1839(4) 0.0332(11) Uani 1 1 d . . . . .
N4A N 0.4647(5) 0.2785(3) 0.2214(4) 0.0309(10) Uani 1 1 d . . . . .
C1A C 0.6004(5) 0.3750(3) 0.3259(5) 0.0280(11) Uani 1 1 d . . . . .
C2A C 0.7719(6) 0.4405(3) 0.4195(6) 0.0411(14) Uani 1 1 d . . . . .
C3A C 0.7548(6) 0.3632(3) 0.4899(5) 0.0358(13) Uani 1 1 d . . . . .
C4A C 0.8798(7) 0.4401(5) 0.3324(10) 0.074(3) Uani 1 1 d . . . . .
H4AA H 0.872296 0.395528 0.279164 0.111 Uiso 1 1 calc GR . . . .
H4AB H 0.960635 0.438674 0.380686 0.111 Uiso 1 1 calc GR . . . .
H4AC H 0.875378 0.485821 0.281707 0.111 Uiso 1 1 calc GR . . . .
C5A C 0.7797(9) 0.5098(4) 0.5014(8) 0.069(2) Uani 1 1 d . . . . .
H5AA H 0.787632 0.554997 0.450690 0.104 Uiso 1 1 calc GR . . . .
H5AB H 0.853359 0.505639 0.559719 0.104 Uiso 1 1 calc GR . . . .
H5AC H 0.703269 0.513430 0.546701 0.104 Uiso 1 1 calc GR . . . .
C6A C 0.6877(8) 0.3730(5) 0.6111(7) 0.060(2) Uani 1 1 d . . . . .
H6AA H 0.607191 0.398950 0.593893 0.090 Uiso 1 1 calc GR . . . .
H6AB H 0.741034 0.402985 0.669288 0.090 Uiso 1 1 calc GR . . . .
H6AC H 0.672528 0.323321 0.646820 0.090 Uiso 1 1 calc GR . . . .
C7A C 0.8735(7) 0.3166(4) 0.5113(8) 0.061(2) Uani 1 1 d . . . . .
H7AA H 0.854866 0.271098 0.557974 0.092 Uiso 1 1 calc GR . . . .
H7AB H 0.937782 0.346452 0.557818 0.092 Uiso 1 1 calc GR . . . .
H7AC H 0.904819 0.302085 0.431977 0.092 Uiso 1 1 calc GR . . . .
C8A C 0.4928(6) 0.3523(4) 0.2437(6) 0.0274(10) Uani 1 1 d . . . . .
C9A C 0.3259(6) 0.3553(4) 0.1206(6) 0.0417(15) Uani 1 1 d . . . . .
H9A H 0.255362 0.372314 0.070485 0.050 Uiso 1 1 calc R . . . .
C10A C 0.3582(6) 0.2812(4) 0.1426(6) 0.0361(14) Uani 1 1 d . . . . .
H10A H 0.314189 0.238628 0.108778 0.043 Uiso 1 1 calc R . . . .
O1B O 0.4715(4) 0.6504(3) 0.1917(3) 0.0416(10) Uani 1 1 d . . . . .
O2B O 0.6330(4) 0.6778(2) 0.5962(3) 0.0333(8) Uani 1 1 d . . . . .
N1B N 0.5409(5) 0.6759(3) 0.2859(4) 0.0329(11) Uani 1 1 d . . . . .
N2B N 0.6199(4) 0.6867(3) 0.4768(4) 0.0292(9) Uani 1 1 d . . . . .
N3B N 0.3765(5) 0.5485(3) 0.3722(4) 0.0337(11) Uani 1 1 d . . . . .
N4B N 0.3931(4) 0.6040(3) 0.5614(4) 0.0300(10) Uani 1 1 d . . . . .
C1B C 0.5291(5) 0.6531(3) 0.4042(5) 0.0281(11) Uani 1 1 d . . . . .
C2B C 0.6499(6) 0.7295(3) 0.2700(5) 0.0357(13) Uani 1 1 d . . . . .
C3B C 0.7012(6) 0.7422(3) 0.4101(6) 0.0351(13) Uani 1 1 d . . . . .
C4B C 0.5994(7) 0.8004(4) 0.2030(6) 0.0476(16) Uani 1 1 d . . . . .
H4BA H 0.565328 0.786665 0.120385 0.071 Uiso 1 1 calc GR . . . .
H4BB H 0.667963 0.836818 0.196790 0.071 Uiso 1 1 calc GR . . . .
H4BC H 0.532676 0.822889 0.249087 0.071 Uiso 1 1 calc GR . . . .
C5B C 0.7400(7) 0.6870(5) 0.1902(6) 0.0546(17) Uani 1 1 d . . . . .
H5BA H 0.765006 0.639314 0.230237 0.082 Uiso 1 1 calc GR . . . .
H5BB H 0.814898 0.717948 0.179852 0.082 Uiso 1 1 calc GR . . . .
H5BC H 0.697643 0.676568 0.109531 0.082 Uiso 1 1 calc GR . . . .
C6B C 0.6735(8) 0.8218(4) 0.4628(7) 0.0530(18) Uani 1 1 d . . . . .
H6BA H 0.582287 0.830222 0.459449 0.080 Uiso 1 1 calc GR . . . .
H6BB H 0.713187 0.860454 0.413833 0.080 Uiso 1 1 calc GR . . . .
H6BC H 0.707535 0.824866 0.548346 0.080 Uiso 1 1 calc GR . . . .
C7B C 0.8409(7) 0.7222(5) 0.4392(7) 0.0576(19) Uani 1 1 d . . . . .
H7BA H 0.859124 0.722087 0.528502 0.086 Uiso 1 1 calc GR . . . .
H7BB H 0.894134 0.759668 0.401547 0.086 Uiso 1 1 calc GR . . . .
H7BC H 0.858109 0.672064 0.406169 0.086 Uiso 1 1 calc GR . . . .
C8B C 0.4347(5) 0.6018(3) 0.4449(5) 0.0271(11) Uani 1 1 d . . . . .
C9B C 0.2920(6) 0.5152(4) 0.4465(6) 0.0419(14) Uani 1 1 d . . . . .
H9B H 0.235315 0.475646 0.422531 0.050 Uiso 1 1 calc R . . . .
C10B C 0.3032(6) 0.5486(3) 0.5617(6) 0.0386(14) Uani 1 1 d . . . . .
H10B H 0.256126 0.535358 0.629716 0.046 Uiso 1 1 calc R . . . .
O1C O 0.2568(4) 0.5386(3) 0.1055(4) 0.0422(10) Uani 1 1 d . . . . .
O2C O 0.2732(4) 0.7031(2) -0.2286(4) 0.0440(11) Uani 1 1 d . . . . .
N1C N 0.2309(5) 0.5935(3) 0.0282(5) 0.0380(11) Uani 1 1 d . . . . .
N2C N 0.2385(5) 0.6698(3) -0.1289(4) 0.0352(11) Uani 1 1 d . . . . .
N3C N 0.4932(4) 0.5421(3) -0.0067(4) 0.0322(10) Uani 1 1 d . . . . .
N4C N 0.4969(4) 0.6117(3) -0.1808(4) 0.0320(10) Uani 1 1 d . . . . .
C1C C 0.3032(5) 0.6167(3) -0.0639(5) 0.0300(11) Uani 1 1 d . . . . .
C2C C 0.1141(6) 0.6406(4) 0.0394(6) 0.0436(15) Uani 1 1 d . . . . .
C3C C 0.1100(7) 0.6858(6) -0.0852(8) 0.074(3) Uani 1 1 d . . . . .
C4C C 0.0008(8) 0.5882(5) 0.0476(9) 0.069(2) Uani 1 1 d . . . . .
H4CA H -0.000128 0.551234 -0.019362 0.104 Uiso 1 1 calc GR . . . .
H4CB H -0.076980 0.617985 0.040564 0.104 Uiso 1 1 calc GR . . . .
H4CC H 0.006740 0.561807 0.126748 0.104 Uiso 1 1 calc GR . . . .
C5C C 0.1370(10) 0.6883(6) 0.1562(9) 0.088(3) Uani 1 1 d . . . . .
H5CA H 0.145531 0.655023 0.228065 0.132 Uiso 1 1 calc GR . . . .
H5CB H 0.065661 0.722560 0.164415 0.132 Uiso 1 1 calc GR . . . .
H5CC H 0.214322 0.717810 0.150735 0.132 Uiso 1 1 calc GR . . . .
C6C C 0.0770(15) 0.7623(7) -0.0877(13) 0.157(8) Uani 1 1 d . . . . .
H6CA H 0.137134 0.790813 -0.033959 0.235 Uiso 1 1 calc GR . . . .
H6CB H -0.007885 0.768319 -0.058936 0.235 Uiso 1 1 calc GR . . . .
H6CC H 0.078567 0.781440 -0.172004 0.235 Uiso 1 1 calc GR . . . .
C7C C 0.0160(10) 0.6422(10) -0.1915(10) 0.126(5) Uani 1 1 d . . . . .
H7CA H 0.035408 0.659866 -0.273463 0.188 Uiso 1 1 calc GR . . . .
H7CB H -0.072067 0.653683 -0.177614 0.188 Uiso 1 1 calc GR . . . .
H7CC H 0.029606 0.587613 -0.185878 0.188 Uiso 1 1 calc GR . . . .
C8C C 0.4282(5) 0.5892(3) -0.0840(5) 0.0265(12) Uani 1 1 d . . . . .
C9C C 0.6076(6) 0.5326(4) -0.0570(6) 0.0405(14) Uani 1 1 d . . . . .
H9C H 0.674274 0.501765 -0.023633 0.049 Uiso 1 1 calc R . . . .
C10C C 0.6106(6) 0.5746(4) -0.1628(6) 0.0397(14) Uani 1 1 d . . . . .
H10C H 0.679073 0.577647 -0.214441 0.048 Uiso 1 1 calc R . . . .
F1 F 0.1600(6) 0.4638(5) -0.1532(7) 0.130(3) Uani 1 1 d . . . . .
F2 F 0.0718(8) 0.3457(4) -0.1912(9) 0.149(3) Uani 1 1 d . . . . .
F3 F -0.0528(6) 0.4479(4) -0.1897(7) 0.125(3) Uani 1 1 d . . . . .
F4 F 0.0808(9) 0.4263(6) -0.3305(8) 0.167(4) Uani 1 1 d . . . . .
B B 0.0658(9) 0.4196(6) -0.1983(10) 0.068(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1A 2.108(4) . ?
Mn1 N3A 2.165(5) . ?
Mn1 O1B 2.250(4) . ?
Mn1 N3B 2.201(5) . ?
Mn1 O1C 2.106(4) . ?
Mn1 N3C 2.213(4) . ?
Mn2 O2A 1.900(4) 2_656 ?
Mn2 N4A 2.054(5) 2_656 ?
Mn2 O2B 2.238(4) . ?
Mn2 N4B 2.058(5) . ?
Mn2 O2C 2.124(4) 1_556 ?
Mn2 N4C 2.021(5) 1_556 ?
O1A N1A 1.343(6) . ?
O2A N2A 1.392(6) . ?
N1A C1A 1.313(7) . ?
N1A C2A 1.494(8) . ?
N2A C1A 1.347(7) . ?
N2A C3A 1.486(7) . ?
N3A C8A 1.333(8) . ?
N3A C9A 1.372(8) . ?
N4A C8A 1.346(8) . ?
N4A C10A 1.365(7) . ?
C1A C8A 1.450(8) . ?
C2A C3A 1.570(9) . ?
C2A C4A 1.519(10) . ?
C2A C5A 1.501(9) . ?
C3A C6A 1.534(10) . ?
C3A C7A 1.500(9) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A H4AC 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A H5AC 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A H6AC 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A H7AC 0.9700 . ?
C9A H9A 0.9400 . ?
C9A C10A 1.360(9) . ?
C10A H10A 0.9400 . ?
O1B N1B 1.294(6) . ?
O2B N2B 1.297(6) . ?
N1B C1B 1.350(7) . ?
N1B C2B 1.501(7) . ?
N2B C1B 1.334(7) . ?
N2B C3B 1.508(7) . ?
N3B C8B 1.343(7) . ?
N3B C9B 1.366(7) . ?
N4B C8B 1.357(7) . ?
N4B C10B 1.357(7) . ?
C1B C8B 1.430(7) . ?
C2B C3B 1.588(9) . ?
C2B C4B 1.517(9) . ?
C2B C5B 1.516(8) . ?
C3B C6B 1.542(9) . ?
C3B C7B 1.526(10) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4B H4BC 0.9700 . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B H5BC 0.9700 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C6B H6BC 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B H7BC 0.9700 . ?
C9B H9B 0.9400 . ?
C9B C10B 1.373(9) . ?
C10B H10B 0.9400 . ?
O1C N1C 1.292(6) . ?
O2C N2C 1.297(6) . ?
N1C C1C 1.351(7) . ?
N1C C2C 1.493(8) . ?
N2C C1C 1.328(7) . ?
N2C C3C 1.488(8) . ?
N3C C8C 1.332(7) . ?
N3C C9C 1.362(8) . ?
N4C C8C 1.366(7) . ?
N4C C10C 1.365(8) . ?
C1C C8C 1.431(8) . ?
C2C C3C 1.559(10) . ?
C2C C4C 1.513(11) . ?
C2C C5C 1.519(11) . ?
C3C C6C 1.386(14) . ?
C3C C7C 1.654(17) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4C H4CC 0.9700 . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C5C H5CC 0.9700 . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C6C H6CC 0.9700 . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7C H7CC 0.9700 . ?
C9C H9C 0.9400 . ?
C9C C10C 1.361(9) . ?
C10C H10C 0.9400 . ?
F1 B 1.328(11) . ?
F2 B 1.298(13) . ?
F3 B 1.353(11) . ?
F4 B 1.449(14) . ?

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 Mn1 N3A 87.73(17) . . ?
O1A Mn1 O1B 92.18(16) . . ?
O1A Mn1 N3B 91.33(18) . . ?
O1A Mn1 N3C 96.43(17) . . ?
N3A Mn1 O1B 179.49(16) . . ?
N3A Mn1 N3B 99.23(17) . . ?
N3A Mn1 N3C 100.06(18) . . ?
N3B Mn1 O1B 80.27(15) . . ?
N3B Mn1 N3C 159.45(18) . . ?
O1C Mn1 O1A 176.78(17) . . ?
O1C Mn1 N3A 89.71(18) . . ?
O1C Mn1 O1B 90.40(17) . . ?
O1C Mn1 N3B 91.00(17) . . ?
O1C Mn1 N3C 82.10(16) . . ?
N3C Mn1 O1B 80.44(16) . . ?
O2A Mn2 N4A 87.19(18) 2_656 2_656 ?
O2A Mn2 O2B 88.47(16) 2_656 . ?
O2A Mn2 N4B 87.18(16) 2_656 . ?
O2A Mn2 O2C 90.70(17) 2_656 1_556 ?
O2A Mn2 N4C 177.76(19) 2_656 1_556 ?
N4A Mn2 O2B 84.19(17) 2_656 . ?
N4A Mn2 N4B 165.89(18) 2_656 . ?
N4A Mn2 O2C 94.06(18) 2_656 1_556 ?
N4B Mn2 O2B 82.73(16) . . ?
N4B Mn2 O2C 98.93(18) . 1_556 ?
O2C Mn2 O2B 178.10(17) 1_556 . ?
N4C Mn2 N4A 94.36(19) 1_556 2_656 ?
N4C Mn2 O2B 93.29(16) 1_556 . ?
N4C Mn2 N4B 91.67(19) 1_556 . ?
N4C Mn2 O2C 87.58(16) 1_556 1_556 ?
N1A O1A Mn1 120.0(3) . . ?
N2A O2A Mn2 114.5(3) . 2_646 ?
O1A N1A C2A 119.8(4) . . ?
C1A N1A O1A 126.0(5) . . ?
C1A N1A C2A 111.1(5) . . ?
O2A N2A C3A 115.9(4) . . ?
C1A N2A O2A 119.7(5) . . ?
C1A N2A C3A 111.0(5) . . ?
C8A N3A Mn1 123.1(4) . . ?
C8A N3A C9A 104.2(5) . . ?
C9A N3A Mn1 132.5(4) . . ?
C8A N4A Mn2 124.2(4) . 2_646 ?
C8A N4A C10A 103.9(5) . . ?
C10A N4A Mn2 131.1(4) . 2_646 ?
N1A C1A N2A 110.5(5) . . ?
N1A C1A C8A 127.7(5) . . ?
N2A C1A C8A 121.7(5) . . ?
N1A C2A C3A 101.0(5) . . ?
N1A C2A C4A 105.9(6) . . ?
N1A C2A C5A 109.6(5) . . ?
C4A C2A C3A 114.1(6) . . ?
C5A C2A C3A 114.7(6) . . ?
C5A C2A C4A 110.6(7) . . ?
N2A C3A C2A 99.3(4) . . ?
N2A C3A C6A 108.6(5) . . ?
N2A C3A C7A 109.4(5) . . ?
C6A C3A C2A 112.8(6) . . ?
C7A C3A C2A 115.1(6) . . ?
C7A C3A C6A 110.8(6) . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C3A C6A H6AA 109.5 . . ?
C3A C6A H6AB 109.5 . . ?
C3A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3A C7A H7AA 109.5 . . ?
C3A C7A H7AB 109.5 . . ?
C3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N3A C8A N4A 114.0(5) . . ?
N3A C8A C1A 124.2(6) . . ?
N4A C8A C1A 121.8(6) . . ?
N3A C9A H9A 125.7 . . ?
C10A C9A N3A 108.7(6) . . ?
C10A C9A H9A 125.7 . . ?
N4A C10A H10A 125.4 . . ?
C9A C10A N4A 109.1(5) . . ?
C9A C10A H10A 125.4 . . ?
N1B O1B Mn1 115.5(3) . . ?
N2B O2B Mn2 112.1(3) . . ?
O1B N1B C1B 124.0(5) . . ?
O1B N1B C2B 121.7(4) . . ?
C1B N1B C2B 114.2(5) . . ?
O2B N2B C1B 123.9(4) . . ?
O2B N2B C3B 121.5(4) . . ?
C1B N2B C3B 114.4(4) . . ?
C8B N3B Mn1 120.8(4) . . ?
C8B N3B C9B 104.2(5) . . ?
C9B N3B Mn1 134.5(4) . . ?
C8B N4B Mn2 122.0(3) . . ?
C10B N4B Mn2 133.0(4) . . ?
C10B N4B C8B 104.3(5) . . ?
N1B C1B C8B 125.7(5) . . ?
N2B C1B N1B 108.6(5) . . ?
N2B C1B C8B 125.7(5) . . ?
N1B C2B C3B 101.3(4) . . ?
N1B C2B C4B 108.7(5) . . ?
N1B C2B C5B 105.5(5) . . ?
C4B C2B C3B 115.2(5) . . ?
C5B C2B C3B 114.9(5) . . ?
C5B C2B C4B 110.2(5) . . ?
N2B C3B C2B 101.2(4) . . ?
N2B C3B C6B 106.4(5) . . ?
N2B C3B C7B 108.8(5) . . ?
C6B C3B C2B 114.7(5) . . ?
C7B C3B C2B 115.4(5) . . ?
C7B C3B C6B 109.5(6) . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C3B C6B H6BA 109.5 . . ?
C3B C6B H6BB 109.5 . . ?
C3B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C3B C7B H7BA 109.5 . . ?
C3B C7B H7BB 109.5 . . ?
C3B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N3B C8B N4B 113.5(5) . . ?
N3B C8B C1B 124.0(5) . . ?
N4B C8B C1B 122.5(5) . . ?
N3B C9B H9B 125.5 . . ?
N3B C9B C10B 109.0(5) . . ?
C10B C9B H9B 125.5 . . ?
N4B C10B C9B 108.9(5) . . ?
N4B C10B H10B 125.5 . . ?
C9B C10B H10B 125.5 . . ?
N1C O1C Mn1 121.0(3) . . ?
N2C O2C Mn2 127.3(3) . 1_554 ?
O1C N1C C1C 126.4(5) . . ?
O1C N1C C2C 120.1(4) . . ?
C1C N1C C2C 113.5(5) . . ?
O2C N2C C1C 126.3(5) . . ?
O2C N2C C3C 119.1(5) . . ?
C1C N2C C3C 114.4(5) . . ?
C8C N3C Mn1 122.4(4) . . ?
C8C N3C C9C 105.0(5) . . ?
C9C N3C Mn1 129.1(4) . . ?
C8C N4C Mn2 127.9(4) . 1_554 ?
C10C N4C Mn2 127.1(4) . 1_554 ?
C10C N4C C8C 104.8(5) . . ?
N1C C1C C8C 125.2(5) . . ?
N2C C1C N1C 107.7(5) . . ?
N2C C1C C8C 127.1(5) . . ?
N1C C2C C3C 100.9(5) . . ?
N1C C2C C4C 109.0(6) . . ?
N1C C2C C5C 106.4(6) . . ?
C4C C2C C3C 112.3(7) . . ?
C4C C2C C5C 111.8(7) . . ?
C5C C2C C3C 115.4(8) . . ?
N2C C3C C2C 101.5(5) . . ?
N2C C3C C7C 102.1(7) . . ?
C2C C3C C7C 110.2(8) . . ?
C6C C3C N2C 114.2(8) . . ?
C6C C3C C2C 120.2(9) . . ?
C6C C3C C7C 107.2(11) . . ?
C2C C4C H4CA 109.5 . . ?
C2C C4C H4CB 109.5 . . ?
C2C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C3C C6C H6CA 109.5 . . ?
C3C C6C H6CB 109.5 . . ?
C3C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C3C C7C H7CA 109.5 . . ?
C3C C7C H7CB 109.5 . . ?
C3C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
N3C C8C N4C 112.4(5) . . ?
N3C C8C C1C 123.8(5) . . ?
N4C C8C C1C 123.7(5) . . ?
N3C C9C H9C 125.2 . . ?
C10C C9C N3C 109.6(6) . . ?
C10C C9C H9C 125.2 . . ?
N4C C10C H10C 126.0 . . ?
C9C C10C N4C 108.1(5) . . ?
C9C C10C H10C 126.0 . . ?
F1 B F3 115.6(8) . . ?
F1 B F4 100.8(9) . . ?
F2 B F1 122.0(10) . . ?
F2 B F3 113.8(10) . . ?
F2 B F4 97.6(9) . . ?
F3 B F4 101.2(9) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
