#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:14:09 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349413.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_4349413
loop_
_publ_author_name
'Vaddypally, Shivaiah'
'Jovinelli, Daniel J.'
'McKendry, Ian G.'
'Zdilla, Michael J.'
_publ_section_title
;
 Covalent Metal-Metal-Bonded Mn₄ Tetrahedron Inscribed within a
 Four-Coordinate Manganese Cubane Cluster, As Evidenced by Unexpected
 Temperature-Independent Diamagnetism.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3733
_journal_page_last               3737
_journal_paper_doi               10.1021/acs.inorgchem.7b00152
_journal_volume                  56
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H72 Mn4 N8, 2(F3 P0.5)'
_chemical_formula_sum            'C32 H72 F6 Mn4 N8 P'
_chemical_formula_weight         933.70
_chemical_name_systematic
;
tris[bis(tert-butylimido)manganese(IV)bis(tert-butylimido)manganese(V)
hexafluorophosphate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.260(2)
_cell_length_b                   13.260(2)
_cell_length_c                   22.193(3)
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.55
_cell_volume                     3379.4(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6698
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_min         1.997
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0569 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.8562.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             1467
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 680 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.047(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0633
_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)+(0.1016P)²+10.0589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.817
_reflns_Friedel_fraction_max     0.794
_reflns_number_gt                1665
_reflns_number_total             1819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00152_si_002.cif
_cod_data_source_block           split3_olex
_cod_original_cell_volume        3379.1(12)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4349413
_shelxl_version_number           2014/6
_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   0.943
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C1
 1.45 with sigma of 0.01
 N2-C2
 1.45 with sigma of 0.001
 N3-C3
 1.45 with sigma of 0.001
 N4-C4
 1.45 with sigma of 0.001
 Mn2-N4
 1.66 with sigma of 0.002
 C1-C11 = C1-C12 = C1-C13
 1.54 with sigma of 0.01
 C2-C21 = C2-C22 = C2-C23
 1.54 with sigma of 0.001
 C3-C31
 1.54 with sigma of 0.001
 C4-C41 = C4-C42 = C4-C43
 1.54 with sigma of 0.001
 N1-C11 = N1-C12 = N1-C13
 2.44 with sigma of 0.02
 N2-C21 = N2-C22 = N2-C23
 2.44 with sigma of 0.002
 N3-C31
 2.44 with sigma of 0.002
 N4-C41 = N4-C42 = N4-C43
 2.44 with sigma of 0.002
 C11-C12 = C12-C13 = C13-C11
 2.52 with sigma of 0.02
 C21-C22 = C22-C23 = C23-C21
 2.52 with sigma of 0.002
 C41-C42 = C42-C43 = C43-C41
 2.52 with sigma of 0.002
3. Rigid bond restraints
 Mn2, N4, C4, C41, C42, C43
 with sigma for 1-2 distances of 0.03 and sigma for 1-3 distances of 0.03
 C1, C11, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C2, C21, C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Mn2 \\sim N4 \\sim C4 \\sim C41 \\sim C42 \\sim C43: within 2A with sigma of
0.03 and sigma for terminal atoms of 0.06
C2 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.002
C1 \\sim C11 \\sim C12 \\sim C12: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
N2 \\sim C2 \\sim C21 \\sim C22 \\sim C23: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: N4(0.5) C1(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 C2(0.16667) C21(0.16667) H21A(0.16667) H21B(0.16667) H21C(0.16667)
 C22(0.16667) H22A(0.16667) H22B(0.16667) H22C(0.16667) C23(0.16667)
 H23A(0.16667) H23B(0.16667) H23C(0.16667) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C4(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5)
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 -0.3333 -0.6667 -0.5171(4) 0.0391(5) Uani 1 6 d S T P A .
Mn2 Mn -0.45816(16) -0.72908(8) -0.4245(4) 0.0697(6) Uani 1 2 d DS TU P A .
N1 N -0.4042(3) -0.8084(6) -0.4741(7) 0.0578(18) Uani 1 2 d DS T P . .
N2 N -0.3333 -0.6667 -0.3682(5) 0.113(6) Uani 1 6 d DS TU P . .
N3 N -0.3333 -0.6667 -0.5897(5) 0.065(4) Uani 1 6 d DS T P . .
N4 N -0.5929(7) -0.8170(15) -0.4006(8) 0.124(8) Uani 0.5 1 d D U . . .
C1 C -0.461(3) -0.9271(10) -0.4951(8) 0.117(6) Uani 0.5 1 d D U . A -1
C11 C -0.383(4) -0.941(3) -0.5417(14) 0.130(10) Uani 0.5 1 d D U . A -1
H11A H -0.4212 -1.0213 -0.5560 0.195 Uiso 0.5 1 calc R . . A -1
H11B H -0.3693 -0.8884 -0.5758 0.195 Uiso 0.5 1 calc R . . A -1
H11C H -0.3081 -0.9207 -0.5231 0.195 Uiso 0.5 1 calc R . . A -1
C12 C -0.478(4) -1.0058(17) -0.4406(11) 0.150(14) Uani 0.5 1 d D U . A -1
H12A H -0.5163 -1.0872 -0.4537 0.225 Uiso 0.5 1 calc R . . A -1
H12B H -0.4021 -0.9841 -0.4229 0.225 Uiso 0.5 1 calc R . . A -1
H12C H -0.5266 -0.9962 -0.4105 0.225 Uiso 0.5 1 calc R . . A -1
C13 C -0.579(2) -0.955(3) -0.5216(13) 0.116(9) Uani 0.5 1 d D U . A -1
H13A H -0.6196 -1.0353 -0.5364 0.175 Uiso 0.5 1 calc R . . A -1
H13B H -0.6255 -0.9455 -0.4903 0.175 Uiso 0.5 1 calc R . . A -1
H13C H -0.5662 -0.9015 -0.5550 0.175 Uiso 0.5 1 calc R . . A -1
C2 C -0.2980(12) -0.6345(14) -0.3060(5) 0.113(6) Uani 0.1667 1 d D U . A -1
C21 C -0.1643(13) -0.561(3) -0.3029(10) 0.114(6) Uani 0.1667 1 d D U . A -1
H21A H -0.1401 -0.5387 -0.2609 0.171 Uiso 0.1667 1 calc R . . A -1
H21B H -0.1300 -0.6059 -0.3184 0.171 Uiso 0.1667 1 calc R . . A -1
H21C H -0.1376 -0.4901 -0.3272 0.171 Uiso 0.1667 1 calc R . . A -1
C22 C -0.340(3) -0.746(2) -0.2680(7) 0.114(6) Uani 0.1667 1 d D U . A -1
H22A H -0.3167 -0.7243 -0.2260 0.170 Uiso 0.1667 1 calc R . . A -1
H22B H -0.4255 -0.7927 -0.2703 0.170 Uiso 0.1667 1 calc R . . A -1
H22C H -0.3060 -0.7909 -0.2836 0.170 Uiso 0.1667 1 calc R . . A -1
C23 C -0.352(3) -0.563(2) -0.2819(11) 0.113(6) Uani 0.1667 1 d D U . A -1
H23A H -0.3287 -0.5414 -0.2399 0.169 Uiso 0.1667 1 calc R . . A -1
H23B H -0.3255 -0.4929 -0.3064 0.169 Uiso 0.1667 1 calc R . . A -1
H23C H -0.4374 -0.6105 -0.2842 0.169 Uiso 0.1667 1 calc R . . A -1
C3 C -0.3333 -0.6667 -0.6550(5) 0.084(7) Uani 1 6 d DS T P A .
C31 C -0.4334(17) -0.650(3) -0.6780(6) 0.141(16) Uani 0.5 1 d D . . A -1
H31A H -0.4336 -0.6496 -0.7221 0.211 Uiso 0.5 1 calc R . . A -1
H31B H -0.5078 -0.7132 -0.6632 0.211 Uiso 0.5 1 calc R . . A -1
H31C H -0.4225 -0.5751 -0.6632 0.211 Uiso 0.5 1 calc R . . A -1
P1 P -0.6667 -0.3333 -0.5425(5) 0.0648(13) Uani 1 6 d S T P . .
F1 F -0.6101(5) -0.2201(10) -0.5829(7) 0.112(3) Uani 1 2 d S T P . .
F2 F -0.7228(4) -0.2772(4) -0.5019(7) 0.098(3) Uani 1 2 d S T P . .
C4 C -0.7036(9) -0.8729(13) -0.3691(6) 0.186(13) Uani 0.5 1 d D U . A .
C41 C -0.7398(19) -1.0009(14) -0.3565(14) 0.181(16) Uani 0.5 1 d D U . A -1
H41A H -0.6844 -1.0191 -0.3759 0.272 Uiso 0.5 1 calc R . . A -1
H41B H -0.7401 -1.0130 -0.3130 0.272 Uiso 0.5 1 calc R . . A -1
H41C H -0.8180 -1.0519 -0.3728 0.272 Uiso 0.5 1 calc R . . A -1
C42 C -0.691(3) -0.809(3) -0.3092(8) 0.36(4) Uani 0.5 1 d D U . A -1
H42A H -0.6839 -0.8538 -0.2760 0.538 Uiso 0.5 1 calc R . . A -1
H42B H -0.6212 -0.7316 -0.3107 0.538 Uiso 0.5 1 calc R . . A -1
H42C H -0.7597 -0.8009 -0.3029 0.538 Uiso 0.5 1 calc R . . A -1
C43 C -0.7963(12) -0.868(3) -0.4087(13) 0.26(3) Uani 0.5 1 d D U . A -1
H43A H -0.8435 -0.9426 -0.4289 0.390 Uiso 0.5 1 calc R . . A -1
H43B H -0.8465 -0.8505 -0.3834 0.390 Uiso 0.5 1 calc R . . A -1
H43C H -0.7577 -0.8061 -0.4390 0.390 Uiso 0.5 1 calc R . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Mn2 Mn1 Mn2 59.39(9) . 3_545
Mn2 Mn1 Mn2 59.39(9) 2_445 .
Mn2 Mn1 Mn2 59.39(9) 2_445 3_545
N1 Mn1 Mn2 94.5(3) 2_445 .
N1 Mn1 Mn2 48.6(3) 2_445 3_545
N1 Mn1 Mn2 48.6(3) . 2_445
N1 Mn1 Mn2 94.5(3) . 3_545
N1 Mn1 Mn2 94.5(3) 3_545 2_445
N1 Mn1 Mn2 48.6(3) 2_445 2_445
N1 Mn1 Mn2 48.6(3) . .
N1 Mn1 Mn2 48.6(3) 3_545 .
N1 Mn1 Mn2 48.6(3) 3_545 3_545
N1 Mn1 N1 96.6(4) 2_445 3_545
N1 Mn1 N1 96.6(4) 2_445 .
N1 Mn1 N1 96.6(4) . 3_545
N3 Mn1 Mn2 145.11(5) . 3_545
N3 Mn1 Mn2 145.11(5) . 2_445
N3 Mn1 Mn2 145.11(5) . .
N3 Mn1 N1 120.4(3) . 2_445
N3 Mn1 N1 120.4(3) . .
N3 Mn1 N1 120.4(3) . 3_545
Mn2 Mn2 Mn1 60.31(4) 3_545 .
Mn2 Mn2 Mn1 60.31(4) 2_445 .
Mn2 Mn2 Mn2 60.000(2) 2_445 3_545
N1 Mn2 Mn1 48.4(3) . .
N1 Mn2 Mn1 48.4(3) 3_545 .
N1 Mn2 Mn2 49.0(2) 3_545 3_545
N1 Mn2 Mn2 95.09(19) 3_545 2_445
N1 Mn2 Mn2 95.09(19) . 3_545
N1 Mn2 Mn2 49.0(2) . 2_445
N1 Mn2 N1 96.3(6) . 3_545
N1 Mn2 N2 97.8(3) . .
N1 Mn2 N2 97.8(3) 3_545 .
N2 Mn2 Mn1 96.2(3) . .
N2 Mn2 Mn2 49.2(2) . 2_445
N2 Mn2 Mn2 49.2(2) . 3_545
N4 Mn2 Mn1 142.8(7) 6_545 .
N4 Mn2 Mn1 142.8(7) . .
N4 Mn2 Mn2 136.6(7) . 2_445
N4 Mn2 Mn2 152.9(7) . 3_545
N4 Mn2 Mn2 136.6(7) 6_545 3_545
N4 Mn2 Mn2 152.9(7) 6_545 2_445
N4 Mn2 N1 127.9(7) . 3_545
N4 Mn2 N1 127.9(7) 6_545 .
N4 Mn2 N1 111.7(8) . .
N4 Mn2 N1 111.7(8) 6_545 3_545
N4 Mn2 N2 119.5(8) 6_545 .
N4 Mn2 N2 119.5(8) . .
N4 Mn2 N4 18.9(14) . 6_545
Mn1 N1 Mn2 83.1(3) . 2_445
Mn1 N1 Mn2 83.1(3) . .
Mn2 N1 Mn2 82.0(4) . 2_445
C1 N1 Mn1 130.7(9) . .
C1 N1 Mn2 128.7(12) . 2_445
C1 N1 Mn2 131.4(12) . .
Mn2 N2 Mn2 81.5(5) 2_445 3_545
Mn2 N2 Mn2 81.5(5) 3_545 .
Mn2 N2 Mn2 81.5(5) 2_445 .
C2 N2 Mn2 115.6(7) . 3_545
C2 N2 Mn2 127.3(7) . 2_445
C2 N2 Mn2 146.7(7) . .
C3 N3 Mn1 180.0 . .
N4 N4 Mn2 80.6(7) 6_545 .
N4 N4 C4 90.3(8) 6_545 .
N4 N4 C4 69.2(11) 6_545 6_545
C4 N4 Mn2 166.6(14) . .
C4 N4 Mn2 148.2(18) 6_545 .
C4 N4 C4 21.1(12) . 6_545
N1 C1 C11 109.5(15) . .
N1 C1 C12 107.8(12) . .
N1 C1 C13 107.2(15) . .
C11 C1 C12 109.4(15) . .
C11 C1 C13 112.3(14) . .
C13 C1 C12 110.5(16) . .
C1 C11 H11A 109.5 . .
C1 C11 H11B 109.5 . .
C1 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C1 C12 H12A 109.5 . .
C1 C12 H12B 109.5 . .
C1 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C1 C13 H13A 109.5 . .
C1 C13 H13B 109.5 . .
C1 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N2 C2 C21 109.28(19) . .
N2 C2 C22 109.21(19) . .
N2 C2 C23 109.22(19) . .
C21 C2 C22 109.70(19) . .
C21 C2 C23 109.68(19) . .
C22 C2 C23 109.73(19) . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C2 C22 H22A 109.5 . .
C2 C22 H22B 109.5 . .
C2 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C2 C23 H23A 109.5 . .
C2 C23 H23B 109.5 . .
C2 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C3 C31 109.3(2) . .
N3 C3 C31 109.3(2) . 4_445
C31 C3 C31 42(2) . 4_445
C3 C31 H31A 109.5 . .
C3 C31 H31B 109.5 . .
C3 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
F1 P1 F1 90.9(7) 2_455 3_445
F1 P1 F1 90.9(7) . 3_445
F1 P1 F1 90.9(7) 2_455 .
F2 P1 F1 89.3(5) 3_445 3_445
F2 P1 F1 89.3(5) . 2_455
F2 P1 F1 179.7(7) . 3_445
F2 P1 F1 89.3(5) 2_455 2_455
F2 P1 F1 89.3(5) 2_455 3_445
F2 P1 F1 89.3(5) 3_445 .
F2 P1 F1 89.3(5) . .
F2 P1 F1 179.7(7) 2_455 .
F2 P1 F1 179.7(7) 3_445 2_455
F2 P1 F2 90.5(7) . 2_455
F2 P1 F2 90.5(7) . 3_445
F2 P1 F2 90.5(7) 3_445 2_455
N4 C4 N4 20.5(15) . 6_545
N4 C4 C41 109.19(19) . .
N4 C4 C42 109.3(2) . .
N4 C4 C43 109.18(19) . .
C4 C4 N4 89.7(8) 6_545 .
C4 C4 N4 69.2(11) 6_545 6_545
C4 C4 C41 161.0(8) 6_545 .
C4 C4 C42 60.3(11) 6_545 .
C4 C4 C43 63.6(11) 6_545 .
C41 C4 N4 129.7(15) . 6_545
C41 C4 C42 109.73(19) . .
C41 C4 C43 109.75(19) . .
C42 C4 N4 97.7(9) . 6_545
C43 C4 N4 98.7(9) . 6_545
C43 C4 C42 109.70(19) . .
C4 C41 H41A 109.5 . .
C4 C41 H41B 109.5 . .
C4 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C4 C42 H42A 109.5 . .
C4 C42 H42B 109.5 . .
C4 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C4 C43 H43A 109.5 . .
C4 C43 H43B 109.5 . .
C4 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Mn2 2.506(2) 2_445
Mn1 Mn2 2.506(2) .
Mn1 Mn2 2.506(2) 3_545
Mn1 N1 1.887(9) 3_545
Mn1 N1 1.887(9) 2_445
Mn1 N1 1.887(9) .
Mn1 N3 1.610(12) .
Mn2 Mn2 2.483(3) 3_545
Mn2 Mn2 2.483(3) 2_445
Mn2 N1 1.892(8) 3_545
Mn2 N1 1.892(8) .
Mn2 N2 1.902(10) .
Mn2 N4 1.658(3) .
Mn2 N4 1.658(3) 6_545
N1 Mn2 1.892(8) 2_445
N1 C1 1.441(11) .
N2 Mn2 1.902(10) 3_545
N2 Mn2 1.902(10) 2_445
N2 C2 1.4506(14) .
N3 C3 1.4500(15) .
N4 N4 0.54(4) 6_545
N4 C4 1.552(12) 6_545
N4 C4 1.4505(14) .
C1 C11 1.534(13) .
C1 C12 1.538(12) .
C1 C13 1.534(13) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C2 C21 1.5405(14) .
C2 C22 1.5405(14) .
C2 C23 1.5405(14) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C3 C31 1.5399(15) .
C3 C31 1.5399(15) 4_445
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
P1 F1 1.579(10) 3_445
P1 F1 1.579(10) .
P1 F1 1.579(10) 2_455
P1 F2 1.573(9) 2_455
P1 F2 1.573(9) .
P1 F2 1.573(9) 3_445
C4 N4 1.552(12) 6_545
C4 C4 0.56(3) 6_545
C4 C41 1.5404(14) .
C4 C42 1.5405(14) .
C4 C43 1.5404(14) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Mn1 Mn2 N1 Mn2 83.9(2) . 2_445
Mn1 Mn2 N1 C1 -140.2(14) . .
Mn1 Mn2 N4 N4 -102.6(9) . 6_545
Mn1 Mn2 N4 C4 -120(2) . 6_545
Mn1 Mn2 N4 C4 -150(5) . .
Mn1 N1 C1 C11 49(2) . .
Mn1 N1 C1 C12 167.7(17) . .
Mn1 N1 C1 C13 -73.3(19) . .
Mn2 Mn1 N1 Mn2 82.7(4) 2_445 .
Mn2 Mn1 N1 Mn2 41.4(2) 3_545 .
Mn2 Mn1 N1 Mn2 -82.7(4) . 2_445
Mn2 Mn1 N1 Mn2 -41.4(2) 3_545 2_445
Mn2 Mn1 N1 C1 140.7(17) . .
Mn2 Mn1 N1 C1 -136.6(17) 2_445 .
Mn2 Mn1 N1 C1 -178.0(17) 3_545 .
Mn2 Mn2 N1 Mn1 -41.9(2) 3_545 .
Mn2 Mn2 N1 Mn1 -83.9(2) 2_445 .
Mn2 Mn2 N1 Mn2 42.1(3) 3_545 2_445
Mn2 Mn2 N1 C1 135.9(14) 2_445 .
Mn2 Mn2 N1 C1 178.0(13) 3_545 .
Mn2 Mn2 N4 N4 155.9(9) 2_445 6_545
Mn2 Mn2 N4 N4 38.1(12) 3_545 6_545
Mn2 Mn2 N4 C4 20(3) 3_545 6_545
Mn2 Mn2 N4 C4 138(2) 2_445 6_545
Mn2 Mn2 N4 C4 108(5) 2_445 .
Mn2 Mn2 N4 C4 -9(6) 3_545 .
Mn2 N1 C1 C11 171.8(16) . .
Mn2 N1 C1 C11 -70.3(18) 2_445 .
Mn2 N1 C1 C12 49(2) 2_445 .
Mn2 N1 C1 C12 -69(2) . .
Mn2 N1 C1 C13 49.7(17) . .
Mn2 N1 C1 C13 167.6(13) 2_445 .
Mn2 N2 C2 C21 47.6(13) 2_445 .
Mn2 N2 C2 C21 -51.6(14) 3_545 .
Mn2 N2 C2 C21 -167.2(19) . .
Mn2 N2 C2 C22 -72.4(13) 2_445 .
Mn2 N2 C2 C22 72.8(19) . .
Mn2 N2 C2 C22 -171.6(14) 3_545 .
Mn2 N2 C2 C23 68.4(14) 3_545 .
Mn2 N2 C2 C23 -47.2(19) . .
Mn2 N2 C2 C23 167.6(13) 2_445 .
Mn2 N4 C4 N4 47(5) . 6_545
Mn2 N4 C4 C4 47(5) . 6_545
Mn2 N4 C4 C41 -132(5) . .
Mn2 N4 C4 C42 -12(5) . .
Mn2 N4 C4 C43 108(5) . .
N1 Mn1 N1 Mn2 7.4(5) 2_445 2_445
N1 Mn1 N1 Mn2 -7.4(5) 3_545 .
N1 Mn1 N1 Mn2 -90.12(12) 3_545 2_445
N1 Mn1 N1 Mn2 90.12(12) 2_445 .
N1 Mn1 N1 C1 -129.2(17) 2_445 .
N1 Mn1 N1 C1 133.3(18) 3_545 .
N1 Mn2 N1 Mn1 7.4(4) 3_545 .
N1 Mn2 N1 Mn2 91.3(4) 3_545 2_445
N1 Mn2 N1 C1 -132.8(12) 3_545 .
N1 Mn2 N4 N4 -151.5(5) . 6_545
N1 Mn2 N4 N4 -34.2(6) 3_545 6_545
N1 Mn2 N4 C4 161(5) . .
N1 Mn2 N4 C4 -169(2) . 6_545
N1 Mn2 N4 C4 -82(5) 3_545 .
N1 Mn2 N4 C4 -52(3) 3_545 6_545
N2 Mn2 N1 Mn1 -91.4(3) . .
N2 Mn2 N1 Mn2 -7.5(4) . 2_445
N2 Mn2 N1 C1 128.4(13) . .
N2 Mn2 N4 N4 95.4(5) . 6_545
N2 Mn2 N4 C4 78(2) . 6_545
N2 Mn2 N4 C4 48(5) . .
N3 Mn1 N1 Mn2 138.6(2) . 2_445
N3 Mn1 N1 Mn2 -138.6(2) . .
N3 Mn1 N1 C1 2.0(17) . .
N4 Mn2 N1 Mn1 142.5(7) . .
N4 Mn2 N1 Mn1 131.2(9) 6_545 .
N4 Mn2 N1 Mn2 -144.9(9) 6_545 2_445
N4 Mn2 N1 Mn2 -133.6(7) . 2_445
N4 Mn2 N1 C1 -9.0(17) 6_545 .
N4 Mn2 N1 C1 2.3(15) . .
N4 Mn2 N4 C4 -48(5) 6_545 .
N4 Mn2 N4 C4 -18(2) 6_545 6_545
N4 N4 C4 C4 -0.003(8) 6_545 6_545
N4 N4 C4 C41 -178.2(12) 6_545 .
N4 N4 C4 C42 -58.2(12) 6_545 .
N4 N4 C4 C43 61.8(12) 6_545 .
C4 N4 C4 N4 0.003(16) 6_545 6_545
C4 N4 C4 C41 -178.2(12) 6_545 .
C4 N4 C4 C42 -58.2(12) 6_545 .
C4 N4 C4 C43 61.8(12) 6_545 .
