#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:29:27 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706276.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706276
loop_
_publ_author_name
'Lecourt, Constance'
'Izumi, Yuuta'
'Khrouz, Lhoussain'
'Toche, François'
'Chiriac, Rodica'
'Bélanger-Desmarais, Nicolas'
'Reber, Christian'
'Fabelo, Oscar'
'Inoue, Katsuya'
'Desroches, Cédric'
'Luneau, Dominique'
_publ_section_title
;
 Thermally-induced hysteretic valence tautomeric conversions in the solid
 state via two-step labile electron transfers in manganese-nitronyl
 nitroxide 2D-frameworks.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15646
_journal_page_last               15662
_journal_paper_doi               10.1039/d0dt03243c
_journal_volume                  49
_journal_year                    2020
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-07 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.607(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.532(2)
_cell_length_b                   17.537(4)
_cell_length_c                   10.786(2)
_cell_measurement_reflns_used    6007
_cell_measurement_temperature    252.(2)
_cell_measurement_theta_max      25.5466
_cell_measurement_theta_min      2.2199
_cell_volume                     1988.2(7)
_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)'
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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_source_type              'Bruker Turbo X-ray Source'
_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_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_description       plate
_exptl_crystal_F_000             890
_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
_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_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_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0526
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03243c2.cif
_cod_data_source_block           ([Mn2(NITIm)3](BF4))n_252k
_cod_database_code               7706276
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.761
_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)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 . . . . .
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'
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) . . ?
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) . ?
