#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:37:53 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/96/7119645.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_7119645
loop_
_publ_author_name
'Leconte, Nicolas'
'Moutet, Jules'
'Herasymchuk, Khrystyna'
'Clarke, Ryan M.'
'Philouze, Christian'
'Luneau, Dominique'
'Storr, Tim'
'Thomas, Fabrice'
_publ_section_title
;
 Mn(iv) and Mn(v)-radical species supported by the redox non-innocent
 bis(2-amino-3,5-di-tert-butylphenyl)amine pincer ligand.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2764
_journal_page_last               2767
_journal_paper_doi               10.1039/c7cc00516d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         '2(F6 Sb), C56 H84 Mn N6, 0.5(C10 H24)'
_chemical_formula_sum            'C61 H96 F12 Mn N6 Sb2'
_chemical_formula_weight         1439.88
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-10
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.525(3)
_cell_length_b                   33.075(7)
_cell_length_c                   16.286(3)
_cell_measurement_temperature    200
_cell_volume                     7352(3)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS enraf nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58625
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.708652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0788 before and 0.0397 after correction.
The Ratio of minimum to maximum transmission is 0.7087.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         10701
_refine_ls_number_restraints     389
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0636P)²+19.1961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                7609
_reflns_number_total             10701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc00516d2.cif
_cod_data_source_block           nico
_cod_depositor_comments
'Adding full bibliography for 7119644--7119645.cif.'
_cod_database_code               7119645
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 1.0000 0.5000 0.5000 0.05393(12) Uani 1 2 d S . .
Sb2 Sb 0.2500 0.7500 0.5000 0.05398(12) Uani 1 2 d S . .
Mn1 Mn 1.0000 0.375007(16) 0.7500 0.02484(12) Uani 1 2 d S . .
N2 N 1.0000 0.43275(8) 0.7500 0.0231(5) Uani 1 2 d S . .
N3 N 1.0000 0.31724(8) 0.7500 0.0230(5) Uani 1 2 d S . .
F2 F 0.1460(2) 0.78189(8) 0.41624(19) 0.0856(10) Uani 1 1 d . . .
N1 N 0.86854(18) 0.38484(7) 0.65390(17) 0.0331(5) Uani 1 1 d . A .
H1 H 0.8293 0.3648 0.6226 0.040 Uiso 1 1 calc R . .
F4 F 1.0199(3) 0.46809(8) 0.41606(19) 0.0848(10) Uani 1 1 d . . .
N4 N 1.03542(19) 0.36513(7) 0.65386(17) 0.0334(5) Uani 1 1 d . . .
H4 H 1.0434 0.3852 0.6226 0.040 Uiso 1 1 calc R . .
C10 C 1.0973(2) 0.24526(9) 0.6408(2) 0.0383(6) Uani 1 1 d . . .
F5 F 1.0169(3) 0.45414(8) 0.5737(2) 0.0874(10) Uani 1 1 d . . .
C2 C 0.91187(19) 0.45140(7) 0.69699(17) 0.0255(5) Uani 1 1 d . A .
F3 F 0.1934(2) 0.70410(8) 0.4262(2) 0.0867(10) Uani 1 1 d . . .
C4 C 0.7934(2) 0.50471(9) 0.6408(2) 0.0379(6) Uani 1 1 d . . .
C8 C 1.03509(18) 0.29861(7) 0.69683(17) 0.0254(4) Uani 1 1 d . . .
C1 C 0.8389(2) 0.42295(8) 0.63641(19) 0.0313(5) Uani 1 1 d . . .
C7 C 1.0475(2) 0.32702(8) 0.6362(2) 0.0316(5) Uani 1 1 d . B .
C3 C 0.8861(2) 0.49153(8) 0.70140(19) 0.0301(5) Uani 1 1 d . A .
H3 H 0.9325 0.5095 0.7460 0.036 Uiso 1 1 calc R . .
C9 C 1.0653(2) 0.25857(8) 0.7015(2) 0.0304(5) Uani 1 1 d . B .
H9 H 1.0636 0.2406 0.7463 0.037 Uiso 1 1 calc R . .
F6 F 0.8677(3) 0.48908(14) 0.4343(3) 0.1120(12) Uani 1 1 d . . .
C6B C 0.7416(10) 0.4378(4) 0.5693(13) 0.040(3) Uani 0.71(4) 1 d PU A 2
C12B C 1.0649(16) 0.3112(7) 0.5601(11) 0.042(3) Uani 0.68(3) 1 d PU B 2
C25 C 1.1362(3) 0.20233(10) 0.6458(3) 0.0513(9) Uani 1 1 d . B .
C11B C 1.0899(11) 0.2719(4) 0.5662(10) 0.039(2) Uani 0.68(3) 1 d PU B 2
H11B H 1.1033 0.2609 0.5196 0.047 Uiso 0.68(3) 1 calc PR B 2
C28 C 1.1049(4) 0.17436(11) 0.7008(4) 0.0706(13) Uani 1 1 d . . .
H28A H 1.1350 0.1833 0.7660 0.106 Uiso 1 1 calc R B .
H28B H 1.1260 0.1467 0.6981 0.106 Uiso 1 1 calc R . .
H28C H 1.0334 0.1751 0.6738 0.106 Uiso 1 1 calc R . .
C13 C 0.7599(3) 0.54765(10) 0.6459(3) 0.0503(8) Uani 1 1 d . A .
C15 C 0.8460(3) 0.57562(11) 0.7007(4) 0.0717(14) Uani 1 1 d . . .
H15A H 0.8815 0.5666 0.7658 0.108 Uiso 1 1 calc R A .
H15B H 0.8221 0.6032 0.6983 0.108 Uiso 1 1 calc R . .
H15C H 0.8902 0.5751 0.6733 0.108 Uiso 1 1 calc R . .
C33 C 1.095(2) 0.3429(9) 0.510(2) 0.060(5) Uani 0.32(3) 1 d PU B 1
C5B C 0.7274(11) 0.4778(4) 0.5664(10) 0.041(2) Uani 0.71(4) 1 d PU A 1
H5B H 0.6638 0.4871 0.5230 0.049 Uiso 0.71(4) 1 calc PR A 1
C16 C 0.6966(4) 0.54576(16) 0.6949(5) 0.0879(17) Uani 1 1 d . . .
H16A H 0.6353 0.5315 0.6549 0.132 Uiso 1 1 calc R A .
H16B H 0.6818 0.5733 0.7067 0.132 Uiso 1 1 calc R . .
H16C H 0.7322 0.5313 0.7542 0.132 Uiso 1 1 calc R . .
C21 C 0.6761(11) 0.4109(3) 0.4824(10) 0.065(3) Uani 0.71(4) 1 d PU A 1
C23 C 0.6320(10) 0.3790(4) 0.5188(15) 0.087(4) Uani 0.71(4) 1 d PU A 1
H23A H 0.6845 0.3653 0.5730 0.131 Uiso 0.71(4) 1 calc PR A 1
H23B H 0.5960 0.3591 0.4696 0.131 Uiso 0.71(4) 1 calc PR A 1
H23C H 0.5870 0.3919 0.5373 0.131 Uiso 0.71(4) 1 calc PR A 1
C14 C 0.7019(4) 0.56496(14) 0.5493(4) 0.0834(17) Uani 1 1 d . . .
H14A H 0.7361 0.5595 0.5131 0.125 Uiso 1 1 calc R A .
H14B H 0.6949 0.5942 0.5536 0.125 Uiso 1 1 calc R . .
H14C H 0.6369 0.5524 0.5184 0.125 Uiso 1 1 calc R . .
C26 C 1.0968(5) 0.18506(14) 0.5491(4) 0.0852(17) Uani 1 1 d . . .
H26A H 1.0262 0.1902 0.5136 0.128 Uiso 1 1 calc R B .
H26B H 1.1086 0.1558 0.5532 0.128 Uiso 1 1 calc R . .
H26C H 1.1298 0.1979 0.5174 0.128 Uiso 1 1 calc R . .
C34 C 1.117(3) 0.3183(7) 0.439(2) 0.081(7) Uani 0.32(3) 1 d PU B 1
H34A H 1.1846 0.3089 0.4708 0.121 Uiso 0.32(3) 1 calc PR B 1
H34B H 1.1062 0.3358 0.3866 0.121 Uiso 0.32(3) 1 calc PR B 1
H34C H 1.0724 0.2950 0.4159 0.121 Uiso 0.32(3) 1 calc PR B 1
C27 C 1.2481(4) 0.20420(16) 0.6947(5) 0.0892(18) Uani 1 1 d . . .
H27A H 1.2694 0.2187 0.6550 0.134 Uiso 1 1 calc R B .
H27B H 1.2747 0.1767 0.7061 0.134 Uiso 1 1 calc R . .
H27C H 1.2719 0.2184 0.7544 0.134 Uiso 1 1 calc R . .
C36 C 0.997(3) 0.3617(9) 0.448(2) 0.066(5) Uani 0.32(3) 1 d PU B 1
H36A H 0.9488 0.3404 0.4154 0.099 Uiso 0.32(3) 1 calc PR B 1
H36B H 1.0024 0.3791 0.4016 0.099 Uiso 0.32(3) 1 calc PR B 1
H36C H 0.9760 0.3779 0.4853 0.099 Uiso 0.32(3) 1 calc PR B 1
C31 C 1.1348(15) 0.3713(5) 0.5182(15) 0.086(4) Uani 0.68(3) 1 d PU B 2
H31A H 1.1353 0.3849 0.5718 0.129 Uiso 0.68(3) 1 calc PR B 2
H31B H 1.1216 0.3911 0.4688 0.129 Uiso 0.68(3) 1 calc PR B 2
H31C H 1.1988 0.3587 0.5375 0.129 Uiso 0.68(3) 1 calc PR B 2
C24 C 0.7298(15) 0.3916(4) 0.4334(8) 0.075(3) Uani 0.71(4) 1 d PU A 1
H24A H 0.7627 0.4127 0.4164 0.113 Uiso 0.71(4) 1 calc PR A 1
H24B H 0.6824 0.3775 0.3769 0.113 Uiso 0.71(4) 1 calc PR A 1
H24C H 0.7786 0.3722 0.4758 0.113 Uiso 0.71(4) 1 calc PR A 1
C22 C 0.5921(13) 0.4364(4) 0.4036(14) 0.113(7) Uani 0.71(4) 1 d PU A 1
H22A H 0.5457 0.4450 0.4249 0.169 Uiso 0.71(4) 1 calc PR A 1
H22B H 0.5580 0.4198 0.3473 0.169 Uiso 0.71(4) 1 calc PR A 1
H22C H 0.6203 0.4602 0.3895 0.169 Uiso 0.71(4) 1 calc PR A 1
F1 F 0.3167(3) 0.76094(14) 0.4342(3) 0.1114(12) Uani 1 1 d . . .
C42 C 0.328(2) 0.6870(7) 0.2570(17) 0.107(7) Uani 0.25 1 d PDU C 1
H42A H 0.3016 0.6715 0.1988 0.161 Uiso 0.25 1 calc PR C 1
H42B H 0.2838 0.7094 0.2499 0.161 Uiso 0.25 1 calc PR C 1
H42C H 0.3349 0.6694 0.3081 0.161 Uiso 0.25 1 calc PR C 1
C46 C 0.3286(13) 0.6962(9) 0.1350(16) 0.122(8) Uani 0.25 1 d PDU D 2
H46A H 0.3242 0.6766 0.0881 0.183 Uiso 0.25 1 calc PR D 2
H46B H 0.2788 0.7173 0.1048 0.183 Uiso 0.25 1 calc PR D 2
H46C H 0.3176 0.6825 0.1825 0.183 Uiso 0.25 1 calc PR D 2
C44 C 0.5000 0.6901(8) 0.2500 0.154(8) Uani 0.50 2 d SPDU . .
H44A H 0.5296 0.6725 0.2210 0.185 Uiso 0.25 1 calc PR E 2
H44B H 0.4704 0.6725 0.2790 0.185 Uiso 0.25 1 calc PR E 2
C45 C 0.4241(18) 0.7144(8) 0.1784(19) 0.134(9) Uani 0.25 1 d PDU D 2
H45A H 0.4204 0.7405 0.2062 0.161 Uiso 0.25 1 calc PR D 2
H45B H 0.4430 0.7203 0.1295 0.161 Uiso 0.25 1 calc PR D 2
C43 C 0.424(2) 0.7031(10) 0.278(3) 0.148(10) Uani 0.25 1 d PDU C 1
H43A H 0.4601 0.7037 0.3473 0.178 Uiso 0.25 1 calc PR C 1
H43B H 0.4104 0.7317 0.2585 0.178 Uiso 0.25 1 calc PR C 1
C39 C 0.5000 0.5582(7) 0.2500 0.173(9) Uani 0.50 2 d SPDU . .
H39A H 0.4418 0.5760 0.2203 0.207 Uiso 0.25 1 calc PR F 1
H39B H 0.5582 0.5760 0.2797 0.207 Uiso 0.25 1 calc PR F 1
C38 C 0.494(2) 0.5356(8) 0.3238(13) 0.162(12) Uani 0.25 1 d PDU G 1
H38A H 0.4610 0.5095 0.2980 0.195 Uiso 0.25 1 calc PR G 1
H38B H 0.5612 0.5296 0.3735 0.195 Uiso 0.25 1 calc PR G 1
C37 C 0.4417(19) 0.5562(9) 0.3652(18) 0.157(11) Uani 0.25 1 d PDU G 1
H37A H 0.3780 0.5655 0.3157 0.235 Uiso 0.25 1 calc PR G 1
H37B H 0.4801 0.5795 0.4012 0.235 Uiso 0.25 1 calc PR G 1
H37C H 0.4316 0.5376 0.4066 0.235 Uiso 0.25 1 calc PR G 1
C41 C 0.322(2) 0.5629(7) 0.2416(17) 0.116(8) Uani 0.25 1 d PDU G 2
H41A H 0.2742 0.5797 0.1905 0.174 Uiso 0.25 1 calc PR G 2
H41B H 0.3560 0.5794 0.2980 0.174 Uiso 0.25 1 calc PR G 2
H41C H 0.2878 0.5406 0.2536 0.174 Uiso 0.25 1 calc PR G 2
C40 C 0.3930(16) 0.5465(11) 0.216(2) 0.145(10) Uani 0.25 1 d PDU G 2
H40A H 0.3615 0.5494 0.1468 0.174 Uiso 0.25 1 calc PR G 2
H40B H 0.3946 0.5171 0.2276 0.174 Uiso 0.25 1 calc PR G 2
C17 C 0.6629(19) 0.4062(9) 0.509(3) 0.055(5) Uani 0.29(4) 1 d PU A 2
C20 C 0.5724(17) 0.4310(7) 0.440(3) 0.079(9) Uani 0.29(4) 1 d PU A 2
H20A H 0.5377 0.4413 0.4723 0.118 Uiso 0.29(4) 1 calc PR A 2
H20B H 0.5284 0.4136 0.3879 0.118 Uiso 0.29(4) 1 calc PR A 2
H20C H 0.5940 0.4537 0.4154 0.118 Uiso 0.29(4) 1 calc PR A 2
C19 C 0.700(2) 0.3880(10) 0.448(2) 0.061(6) Uani 0.29(4) 1 d PU A 2
H19A H 0.7130 0.4096 0.4136 0.091 Uiso 0.29(4) 1 calc PR A 2
H19B H 0.6509 0.3695 0.4031 0.091 Uiso 0.29(4) 1 calc PR A 2
H19C H 0.7609 0.3732 0.4863 0.091 Uiso 0.29(4) 1 calc PR A 2
C18 C 0.638(2) 0.3735(9) 0.559(3) 0.070(7) Uani 0.29(4) 1 d PU A 2
H18A H 0.6981 0.3604 0.6052 0.105 Uiso 0.29(4) 1 calc PR A 2
H18B H 0.5953 0.3534 0.5135 0.105 Uiso 0.29(4) 1 calc PR A 2
H18C H 0.6036 0.3856 0.5903 0.105 Uiso 0.29(4) 1 calc PR A 2
C29 C 1.0559(15) 0.3392(4) 0.4816(10) 0.060(3) Uani 0.68(3) 1 d PU B 2
C30 C 1.059(2) 0.3137(5) 0.4023(13) 0.110(6) Uani 0.68(3) 1 d PU B 2
H30A H 1.1267 0.3045 0.4230 0.165 Uiso 0.68(3) 1 calc PR B 2
H30B H 1.0377 0.3304 0.3462 0.165 Uiso 0.68(3) 1 calc PR B 2
H30C H 1.0161 0.2902 0.3879 0.165 Uiso 0.68(3) 1 calc PR B 2
C32 C 0.9527(15) 0.3582(4) 0.4334(8) 0.070(3) Uani 0.68(3) 1 d PU B 2
H32A H 0.9032 0.3369 0.4166 0.106 Uiso 0.68(3) 1 calc PR B 2
H32B H 0.9429 0.3725 0.3767 0.106 Uiso 0.68(3) 1 calc PR B 2
H32C H 0.9464 0.3774 0.4761 0.106 Uiso 0.68(3) 1 calc PR B 2
C35 C 1.171(2) 0.3758(9) 0.557(3) 0.073(6) Uani 0.32(3) 1 d PU B 1
H35A H 1.1554 0.3914 0.5991 0.110 Uiso 0.32(3) 1 calc PR B 1
H35B H 1.1713 0.3937 0.5091 0.110 Uiso 0.32(3) 1 calc PR B 1
H35C H 1.2359 0.3634 0.5925 0.110 Uiso 0.32(3) 1 calc PR B 1
C5A C 0.725(3) 0.4768(11) 0.592(2) 0.044(6) Uani 0.29(4) 1 d PU A 2
H5A H 0.6588 0.4844 0.5699 0.053 Uiso 0.29(4) 1 calc PR A 2
C6A C 0.756(3) 0.4376(12) 0.557(3) 0.034(4) Uani 0.29(4) 1 d PU A 1
C12A C 1.083(3) 0.3147(12) 0.580(3) 0.042(5) Uani 0.32(3) 1 d PU B 1
C11A C 1.113(3) 0.2741(11) 0.590(2) 0.052(6) Uani 0.32(3) 1 d PU B 1
H11A H 1.1481 0.2660 0.5586 0.063 Uiso 0.32(3) 1 calc PR B 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
F4 Sb1 F4 179.997(1) 5_766 .
F4 Sb1 F5 90.60(11) . 5_766
F4 Sb1 F5 89.40(11) 5_766 5_766
F4 Sb1 F5 90.60(11) 5_766 .
F4 Sb1 F5 89.40(11) . .
F5 Sb1 F5 180.00(9) . 5_766
F6 Sb1 F4 90.48(19) . 5_766
F6 Sb1 F4 89.52(19) 5_766 5_766
F6 Sb1 F4 90.48(19) 5_766 .
F6 Sb1 F4 89.52(19) . .
F6 Sb1 F5 89.44(19) 5_766 5_766
F6 Sb1 F5 89.44(19) . .
F6 Sb1 F5 90.56(19) 5_766 .
F6 Sb1 F5 90.56(19) . 5_766
F6 Sb1 F6 179.997(1) . 5_766
F2 Sb2 F2 180.00(13) . 7_566
F2 Sb2 F3 89.36(11) . 7_566
F2 Sb2 F3 90.64(11) 7_566 7_566
F2 Sb2 F3 90.64(11) . .
F2 Sb2 F3 89.36(11) 7_566 .
F3 Sb2 F3 180.00(9) 7_566 .
F1 Sb2 F2 89.68(19) 7_566 7_566
F1 Sb2 F2 89.68(19) . .
F1 Sb2 F2 90.32(19) 7_566 .
F1 Sb2 F2 90.32(19) . 7_566
F1 Sb2 F3 89.56(19) . 7_566
F1 Sb2 F3 90.44(19) 7_566 7_566
F1 Sb2 F3 90.44(19) . .
F1 Sb2 F3 89.56(19) 7_566 .
F1 Sb2 F1 179.999(1) 7_566 .
N2 Mn1 N3 180.000(2) . .
N2 Mn1 N1 80.24(7) . 2_756
N2 Mn1 N1 80.24(7) . .
N2 Mn1 N4 99.80(7) . 2_756
N2 Mn1 N4 99.80(7) . .
N3 Mn1 N1 99.76(7) . .
N3 Mn1 N1 99.76(7) . 2_756
N3 Mn1 N4 80.19(7) . 2_756
N3 Mn1 N4 80.20(7) . .
N1 Mn1 N1 160.47(14) . 2_756
N1 Mn1 N4 88.30(11) 2_756 2_756
N1 Mn1 N4 95.02(11) . 2_756
N1 Mn1 N4 95.02(11) 2_756 .
N1 Mn1 N4 88.30(11) . .
N4 Mn1 N4 160.39(14) . 2_756
C2 N2 Mn1 116.80(15) . .
C2 N2 Mn1 116.80(15) 2_756 .
C2 N2 C2 126.4(3) 2_756 .
C8 N3 Mn1 116.74(15) . .
C8 N3 Mn1 116.75(15) 2_756 .
C8 N3 C8 126.5(3) . 2_756
C1 N1 Mn1 117.54(19) . .
C7 N4 Mn1 117.68(18) . .
C9 C10 C25 121.8(3) . .
C9 C10 C11B 119.5(7) . .
C11B C10 C25 118.5(7) . .
C11A C10 C9 116.3(16) . .
C11A C10 C25 120.4(16) . .
C11A C10 C11B 15.5(17) . .
N2 C2 C1 111.2(2) . .
N2 C2 C3 128.3(2) . .
C3 C2 C1 120.3(2) . .
C3 C4 C13 121.6(3) . .
C3 C4 C5B 119.0(6) . .
C5B C4 C13 119.3(6) . .
C5A C4 C3 118.0(15) . .
C5A C4 C13 118.6(15) . .
C5A C4 C5B 17.0(17) . .
N3 C8 C7 111.3(2) . .
N3 C8 C9 128.1(2) . .
C9 C8 C7 120.4(2) . .
N1 C1 C2 113.2(2) . .
N1 C1 C6B 127.4(6) . .
N1 C1 C6A 126.7(15) . .
C2 C1 C6B 119.2(6) . .
C6A C1 C2 118.7(15) . .
C6A C1 C6B 14.4(14) . .
N4 C7 C8 113.1(2) . .
N4 C7 C12B 128.1(9) . .
N4 C7 C12A 125.9(18) . .
C8 C7 C12B 118.7(9) . .
C12A C7 C8 120.2(18) . .
C12A C7 C12B 12(2) . .
C4 C3 C2 119.5(3) . .
C10 C9 C8 119.5(3) . .
C1 C6B C17 118.0(14) . .
C5A C6B C1 111.5(17) . .
C5A C6B C17 127(2) . .
C7 C12B C29 120.3(15) . .
C11B C12B C7 116.1(15) . .
C11B C12B C29 123.6(15) . .
C28 C25 C10 111.6(3) . .
C28 C25 C27 108.7(4) . .
C26 C25 C10 110.1(4) . .
C26 C25 C28 107.5(4) . .
C26 C25 C27 110.8(4) . .
C27 C25 C10 108.2(3) . .
C12B C11B C10 123.4(13) . .
C4 C13 C16 108.0(3) . .
C15 C13 C4 111.7(3) . .
C15 C13 C16 108.8(4) . .
C14 C13 C4 110.3(3) . .
C14 C13 C15 107.7(4) . .
C14 C13 C16 110.3(4) . .
C36 C33 C34 103(2) . .
C36 C33 C35 109.8(19) . .
C36 C33 C12A 108(3) . .
C35 C33 C34 110(2) . .
C35 C33 C12A 114(2) . .
C12A C33 C34 112(2) . .
C6A C5B C4 121.4(18) . .
C23 C21 C24 111.6(9) . .
C23 C21 C22 109.7(10) . .
C23 C21 C6A 115.7(17) . .
C24 C21 C22 104.1(9) . .
C6A C21 C24 102.4(16) . .
C6A C21 C22 112.5(18) . .
C45 C44 C45 112(3) . 2_655
C45 C44 C43 93(2) 2_655 .
C45 C44 C43 68.5(19) . .
C45 C44 C43 68.5(19) 2_655 2_655
C45 C44 C43 93(2) . 2_655
C43 C44 C43 147(3) 2_655 .
C46 C45 C44 114.8(19) . .
C42 C43 C44 133(3) . .
C38 C39 C38 118(2) 2_655 .
C38 C39 C40 71.7(18) . .
C38 C39 C40 93.1(19) 2_655 .
C38 C39 C40 93.1(19) . 2_655
C38 C39 C40 71.7(18) 2_655 2_655
C40 C39 C40 151(3) 2_655 .
C37 C38 C39 114.5(18) . .
C41 C40 C39 130(3) . .
C6B C17 C20 105.8(19) . .
C19 C17 C6B 105(2) . .
C19 C17 C20 103(2) . .
C19 C17 C18 111(2) . .
C18 C17 C6B 118(2) . .
C18 C17 C20 113(2) . .
C12B C29 C30 109.9(11) . .
C12B C29 C32 109.4(12) . .
C31 C29 C12B 111.2(11) . .
C31 C29 C30 111.2(11) . .
C31 C29 C32 111.2(9) . .
C32 C29 C30 103.7(9) . .
C4 C5A C6B 127(3) . .
C1 C6A C5B 115(2) . .
C1 C6A C21 125(3) . .
C5B C6A C21 116(3) . .
C7 C12A C33 124(3) . .
C7 C12A C11A 116(3) . .
C11A C12A C33 121(3) . .
C10 C11A C12A 127(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F4 1.865(2) .
Sb1 F4 1.865(2) 5_766
Sb1 F5 1.873(2) 5_766
Sb1 F5 1.873(2) .
Sb1 F6 1.844(4) 5_766
Sb1 F6 1.844(4) .
Sb2 F2 1.866(2) .
Sb2 F2 1.866(2) 7_566
Sb2 F3 1.875(2) .
Sb2 F3 1.874(2) 7_566
Sb2 F1 1.847(4) .
Sb2 F1 1.847(4) 7_566
Mn1 N2 1.910(3) .
Mn1 N3 1.911(3) .
Mn1 N1 1.917(3) 2_756
Mn1 N1 1.917(3) .
Mn1 N4 1.919(2) 2_756
Mn1 N4 1.919(2) .
N2 C2 1.368(3) .
N2 C2 1.368(3) 2_756
N3 C8 1.370(3) 2_756
N3 C8 1.370(3) .
N1 C1 1.326(4) .
N4 C7 1.326(4) .
C10 C9 1.375(4) .
C10 C25 1.529(4) .
C10 C11B 1.459(14) .
C10 C11A 1.35(4) .
C2 C1 1.441(4) .
C2 C3 1.398(3) .
C4 C3 1.371(4) .
C4 C13 1.528(4) .
C4 C5B 1.459(14) .
C4 C5A 1.34(4) .
C8 C7 1.442(4) .
C8 C9 1.395(3) .
C1 C6B 1.463(16) .
C1 C6A 1.40(4) .
C7 C12B 1.48(2) .
C7 C12A 1.33(5) .
C6B C17 1.55(3) .
C6B C5A 1.40(3) .
C12B C11B 1.35(3) .
C12B C29 1.53(2) .
C25 C28 1.520(5) .
C25 C26 1.505(6) .
C25 C27 1.529(7) .
C13 C15 1.518(5) .
C13 C16 1.534(7) .
C13 C14 1.504(6) .
C33 C34 1.58(3) .
C33 C36 1.50(3) .
C33 C35 1.52(3) .
C33 C12A 1.55(5) .
C5B C6A 1.43(4) .
C21 C23 1.525(13) .
C21 C24 1.541(14) .
C21 C22 1.568(14) .
C21 C6A 1.54(4) .
C31 C29 1.515(14) .
C42 C43 1.453(19) .
C46 C45 1.435(18) .
C44 C45 1.443(18) 2_655
C44 C45 1.443(18) .
C44 C43 1.522(18) .
C44 C43 1.522(18) 2_655
C39 C38 1.456(15) .
C39 C38 1.456(15) 2_655
C39 C40 1.527(18) .
C39 C40 1.527(18) 2_655
C38 C37 1.448(17) .
C41 C40 1.464(19) .
C17 C20 1.55(3) .
C17 C19 1.50(3) .
C17 C18 1.51(3) .
C29 C30 1.565(14) .
C29 C32 1.543(14) .
C12A C11A 1.41(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F3 0.88 2.38 3.176(3) 149.9 5_666
N4 H4 F5 0.88 2.39 3.178(3) 149.8 .
