#------------------------------------------------------------------------------
#$Date: 2019-11-10 06:13:15 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/55/4515523.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_4515523
loop_
_publ_author_name
'Bagchi, Vivek'
'Kalra, Anshika'
'Das, Purak'
'Paraskevopoulou, Patrina'
'Gorla, Saidulu'
'Ai, Lin'
'Wang, Qiuwen'
'Mohapatra, Sudip'
'Choudhury, Amitava'
'Sun, Zhicheng'
'Cundari, Thomas R.'
'Stavropoulos, Pericles'
_publ_section_title
;
 Comparative Nitrene-Transfer Chemistry to Olefinic Substrates Mediated by
 a Library of Anionic Mn(II) Triphenylamido-Amine Reagents and M(II)
 Congeners (M = Fe, Co, Ni) Favoring Aromatic over Aliphatic Alkenes
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              9183
_journal_paper_doi               10.1021/acscatal.8b01941
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C54 H45 F18 K Mn N4 O3'
_chemical_formula_weight         1233.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.045(5)
_cell_angle_beta                 92.891(6)
_cell_angle_gamma                99.020(5)
_cell_formula_units_Z            2
_cell_length_a                   12.729(4)
_cell_length_b                   14.584(4)
_cell_length_c                   16.701(5)
_cell_measurement_reflns_used    2422
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      3.05
_cell_volume                     2817.9(15)
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17707
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.8200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       broken
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1314P)²+0.3413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                6532
_reflns_number_total             9702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs8b01941_si_003.cif
_cod_data_source_block           3L3Mn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2817.7(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4515523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.13388(5) 0.44135(5) 0.19502(4) 0.0403(2) Uani 1 1 d .
K1 K -0.18050(9) -0.16549(9) -0.24932(7) 0.0627(3) Uani 1 1 d .
O1 O -0.0124(3) 0.5021(3) 0.1896(2) 0.0593(9) Uani 1 1 d .
O2 O -0.3749(3) -0.1687(3) -0.3171(3) 0.0862(12) Uani 1 1 d .
O3 O 0.0102(4) -0.0785(4) -0.2706(3) 0.0973(14) Uani 1 1 d .
N1 N 0.2851(2) 0.3730(2) 0.1462(2) 0.0395(8) Uani 1 1 d .
N2 N 0.2015(3) 0.4218(3) 0.3034(2) 0.0473(9) Uani 1 1 d .
N3 N 0.0717(3) 0.2930(3) 0.1031(2) 0.0434(8) Uani 1 1 d .
N4 N 0.2407(3) 0.5577(3) 0.1781(2) 0.0482(9) Uani 1 1 d .
F1 F 0.1273(4) 0.2404(5) 0.5726(4) 0.160(2) Uani 1 1 d .
F2 F 0.2723(5) 0.3187(6) 0.5668(6) 0.264(6) Uani 1 1 d .
F3 F 0.2096(6) 0.1853(6) 0.4766(4) 0.194(3) Uani 1 1 d .
F4 F -0.1919(3) 0.2741(3) 0.3594(3) 0.1125(14) Uani 1 1 d .
F5 F -0.1738(3) 0.3741(3) 0.4917(2) 0.1013(12) Uani 1 1 d .
F6 F -0.1640(3) 0.4326(3) 0.3932(3) 0.1090(14) Uani 1 1 d .
F7 F -0.1133(3) 0.1732(3) -0.2073(2) 0.1082(13) Uani 1 1 d .
F8 F -0.2776(3) 0.1398(3) -0.1975(2) 0.1061(13) Uani 1 1 d .
F9 F -0.1767(4) 0.0375(3) -0.1966(2) 0.1160(15) Uani 1 1 d .
F10 F -0.4041(3) 0.2446(6) 0.0842(4) 0.195(3) Uani 1 1 d .
F11 F -0.3297(5) 0.1825(6) 0.1583(5) 0.200(3) Uani 1 1 d .
F12 F -0.3008(4) 0.3325(5) 0.1905(4) 0.181(3) Uani 1 1 d .
F13 F 0.1077(3) 0.8192(3) 0.4169(3) 0.1170(15) Uani 1 1 d .
F14 F 0.2203(5) 0.9481(3) 0.4430(4) 0.169(3) Uani 1 1 d .
F15 F 0.2336(5) 0.8577(5) 0.5119(3) 0.169(3) Uani 1 1 d .
F16 F 0.6189(3) 0.7629(4) 0.2918(5) 0.169(3) Uani 1 1 d .
F17 F 0.6001(4) 0.8978(5) 0.3819(4) 0.207(4) Uani 1 1 d .
F18 F 0.5715(4) 0.8647(7) 0.2545(6) 0.222(4) Uani 1 1 d .
C1 C 0.3581(3) 0.4188(3) 0.2274(3) 0.0428(10) Uani 1 1 d .
C2 C 0.3133(3) 0.4419(3) 0.3069(3) 0.0448(10) Uani 1 1 d .
C3 C 0.3836(4) 0.4922(4) 0.3837(3) 0.0580(12) Uani 1 1 d .
H3A H 0.3564 0.5092 0.4376 0.070 Uiso 1 1 calc R
C4 C 0.4916(4) 0.5171(4) 0.3818(4) 0.0675(14) Uani 1 1 d .
H4A H 0.5371 0.5515 0.4343 0.081 Uiso 1 1 calc R
C5 C 0.5347(4) 0.4923(4) 0.3032(3) 0.0636(14) Uani 1 1 d .
H5A H 0.6091 0.5072 0.3024 0.076 Uiso 1 1 calc R
C6 C 0.4668(3) 0.4452(4) 0.2262(3) 0.0528(11) Uani 1 1 d .
H6A H 0.4948 0.4311 0.1727 0.063 Uiso 1 1 calc R
C7 C 0.1507(3) 0.3927(3) 0.3639(3) 0.0440(10) Uani 1 1 d .
C8 C 0.1966(3) 0.3531(3) 0.4193(3) 0.0479(10) Uani 1 1 d .
H8A H 0.2702 0.3510 0.4211 0.057 Uiso 1 1 calc R
C9 C 0.1355(4) 0.3170(4) 0.4713(3) 0.0516(11) Uani 1 1 d .
C10 C 0.0291(4) 0.3201(4) 0.4726(3) 0.0578(12) Uani 1 1 d .
H10A H -0.0112 0.2960 0.5087 0.069 Uiso 1 1 calc R
C11 C -0.0185(4) 0.3597(4) 0.4193(3) 0.0535(12) Uani 1 1 d .
C12 C 0.0417(3) 0.3955(3) 0.3663(3) 0.0487(11) Uani 1 1 d .
H12A H 0.0080 0.4224 0.3310 0.058 Uiso 1 1 calc R
C13 C 0.1872(5) 0.2718(5) 0.5248(4) 0.0755(16) Uani 1 1 d .
C14 C -0.1358(4) 0.3602(4) 0.4148(4) 0.0664(14) Uani 1 1 d .
C15 C 0.2520(3) 0.2648(3) 0.1127(3) 0.0422(10) Uani 1 1 d .
C16 C 0.1410(3) 0.2258(3) 0.0844(3) 0.0413(9) Uani 1 1 d .
C17 C 0.1111(3) 0.1192(3) 0.0457(3) 0.0482(11) Uani 1 1 d .
H17A H 0.0386 0.0900 0.0254 0.058 Uiso 1 1 calc R
C18 C 0.1847(4) 0.0569(4) 0.0370(3) 0.0561(12) Uani 1 1 d .
H18A H 0.1618 -0.0133 0.0106 0.067 Uiso 1 1 calc R
C19 C 0.2920(4) 0.0970(4) 0.0669(3) 0.0574(12) Uani 1 1 d .
H19A H 0.3422 0.0548 0.0621 0.069 Uiso 1 1 calc R
C20 C 0.3233(3) 0.2003(4) 0.1037(3) 0.0517(11) Uani 1 1 d .
H20A H 0.3961 0.2280 0.1236 0.062 Uiso 1 1 calc R
C21 C -0.0337(3) 0.2563(3) 0.0609(3) 0.0423(10) Uani 1 1 d .
C22 C -0.0567(3) 0.2128(3) -0.0296(3) 0.0455(10) Uani 1 1 d .
H22A H 0.0001 0.2039 -0.0641 0.055 Uiso 1 1 calc R
C23 C -0.1615(4) 0.1823(3) -0.0699(3) 0.0486(11) Uani 1 1 d .
C24 C -0.2463(3) 0.1945(4) -0.0207(3) 0.0566(12) Uani 1 1 d .
H24A H -0.3174 0.1744 -0.0477 0.068 Uiso 1 1 calc R
C25 C -0.2243(4) 0.2370(4) 0.0691(4) 0.0588(13) Uani 1 1 d .
C26 C -0.1202(3) 0.2672(3) 0.1098(3) 0.0508(11) Uani 1 1 d .
H26A H -0.1075 0.2953 0.1709 0.061 Uiso 1 1 calc R
C27 C -0.1835(4) 0.1345(4) -0.1658(4) 0.0625(13) Uani 1 1 d .
C28 C -0.3140(4) 0.2479(6) 0.1260(5) 0.091(2) Uani 1 1 d .
C29 C 0.3091(3) 0.4151(3) 0.0819(3) 0.0450(10) Uani 1 1 d .
C30 C 0.2907(3) 0.5137(3) 0.1034(3) 0.0478(10) Uani 1 1 d .
C31 C 0.3172(4) 0.5602(4) 0.0449(4) 0.0645(14) Uani 1 1 d .
H31A H 0.3091 0.6272 0.0587 0.077 Uiso 1 1 calc R
C32 C 0.3546(4) 0.5088(5) -0.0322(4) 0.0745(16) Uani 1 1 d .
H32A H 0.3714 0.5409 -0.0706 0.089 Uiso 1 1 calc R
C33 C 0.3676(4) 0.4109(5) -0.0535(4) 0.0727(16) Uani 1 1 d .
H33A H 0.3922 0.3760 -0.1066 0.087 Uiso 1 1 calc R
C34 C 0.3443(3) 0.3636(4) 0.0037(3) 0.0560(12) Uani 1 1 d .
H34A H 0.3527 0.2965 -0.0109 0.067 Uiso 1 1 calc R
C35 C 0.2891(3) 0.6490(3) 0.2398(3) 0.0457(10) Uani 1 1 d .
C36 C 0.3969(4) 0.6923(4) 0.2450(3) 0.0569(12) Uani 1 1 d .
H36A H 0.4394 0.6577 0.2037 0.068 Uiso 1 1 calc R
C37 C 0.4428(4) 0.7859(4) 0.3104(4) 0.0606(13) Uani 1 1 d .
C38 C 0.3837(4) 0.8396(4) 0.3721(3) 0.0593(12) Uani 1 1 d .
H38A H 0.4145 0.9031 0.4150 0.071 Uiso 1 1 calc R
C39 C 0.2764(4) 0.7968(4) 0.3688(3) 0.0524(11) Uani 1 1 d .
C40 C 0.2312(4) 0.7044(3) 0.3058(3) 0.0506(11) Uani 1 1 d .
H40A H 0.1595 0.6770 0.3065 0.061 Uiso 1 1 calc R
C41 C 0.5570(5) 0.8276(5) 0.3109(6) 0.095(2) Uani 1 1 d .
C42 C 0.2111(5) 0.8553(4) 0.4338(4) 0.0683(14) Uani 1 1 d .
C43 C -0.0750(4) 0.5592(4) 0.2517(4) 0.0706(15) Uani 1 1 d .
H43A H -0.0307 0.5994 0.3073 0.085 Uiso 1 1 calc R
H43B H -0.1343 0.5144 0.2614 0.085 Uiso 1 1 calc R
C44 C -0.1167(10) 0.6262(8) 0.2132(5) 0.168(5) Uani 1 1 d .
H44A H -0.1952 0.6114 0.2046 0.202 Uiso 1 1 calc R
H44B H -0.0926 0.6971 0.2519 0.202 Uiso 1 1 calc R
C45 C -0.0747(7) 0.6059(6) 0.1306(5) 0.108(2) Uani 1 1 d .
H45A H -0.1308 0.6004 0.0858 0.130 Uiso 1 1 calc R
H45B H -0.0156 0.6603 0.1355 0.130 Uiso 1 1 calc R
C46 C -0.0378(6) 0.5133(6) 0.1087(4) 0.095(2) Uani 1 1 d .
H46A H 0.0260 0.5146 0.0783 0.114 Uiso 1 1 calc R
H46B H -0.0935 0.4571 0.0707 0.114 Uiso 1 1 calc R
C47 C -0.4663(6) -0.2321(7) -0.3184(7) 0.127(3) Uani 1 1 d .
H47A H -0.4980 -0.2050 -0.2640 0.152 Uiso 1 1 calc R
H47B H -0.4512 -0.2985 -0.3257 0.152 Uiso 1 1 calc R
C48 C -0.5379(8) -0.2396(10) -0.3913(9) 0.177(5) Uani 1 1 d .
H48A H -0.5372 -0.3018 -0.4415 0.213 Uiso 1 1 calc R
H48B H -0.6113 -0.2393 -0.3762 0.213 Uiso 1 1 calc R
C49 C -0.4989(9) -0.1531(11) -0.4104(8) 0.176(5) Uani 1 1 d .
H49A H -0.4835 -0.1740 -0.4709 0.212 Uiso 1 1 calc R
H49B H -0.5524 -0.1097 -0.4016 0.212 Uiso 1 1 calc R
C50 C -0.4039(7) -0.1008(7) -0.3526(7) 0.129(3) Uani 1 1 d .
H50A H -0.3470 -0.0819 -0.3840 0.155 Uiso 1 1 calc R
H50B H -0.4170 -0.0396 -0.3066 0.155 Uiso 1 1 calc R
C51 C 0.0372(7) -0.0362(7) -0.3327(6) 0.118(3) Uani 1 1 d .
H51A H -0.0224 -0.0085 -0.3481 0.142 Uiso 1 1 calc R
H51B H 0.0540 -0.0874 -0.3857 0.142 Uiso 1 1 calc R
C52 C 0.1325(9) 0.0449(9) -0.2904(8) 0.166(5) Uani 1 1 d .
H52A H 0.1851 0.0436 -0.3315 0.199 Uiso 1 1 calc R
H52B H 0.1118 0.1111 -0.2694 0.199 Uiso 1 1 calc R
C53 C 0.1777(10) 0.0242(13) -0.2168(12) 0.233(8) Uani 1 1 d .
H53A H 0.2443 -0.0013 -0.2295 0.279 Uiso 1 1 calc R
H53B H 0.1925 0.0855 -0.1634 0.279 Uiso 1 1 calc R
C54 C 0.0961(7) -0.0513(9) -0.2075(7) 0.148(4) Uani 1 1 d .
H54A H 0.1263 -0.1108 -0.2126 0.177 Uiso 1 1 calc R
H54B H 0.0720 -0.0245 -0.1498 0.177 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N2 Mn1 N4 106.84(14) . .
N2 Mn1 N3 104.86(14) . .
N4 Mn1 N3 128.48(14) . .
N2 Mn1 O1 125.25(13) . .
N4 Mn1 O1 96.98(14) . .
N3 Mn1 O1 96.62(13) . .
N2 Mn1 N1 76.67(12) . .
N4 Mn1 N1 74.20(13) . .
N3 Mn1 N1 74.95(12) . .
O1 Mn1 N1 158.08(12) . .
O2 K1 O3 129.83(16) . .
O2 K1 F9 79.88(14) . .
O3 K1 F9 71.72(16) . .
O2 K1 C8 81.52(14) . 2
O3 K1 C8 93.81(14) . 2
F9 K1 C8 139.25(12) . 2
O2 K1 C15 97.87(12) . 2
O3 K1 C15 131.58(14) . 2
F9 K1 C15 116.20(12) . 2
C8 K1 C15 102.03(12) 2 2
O2 K1 C16 122.53(12) . 2
O3 K1 C16 106.19(14) . 2
F9 K1 C16 111.02(11) . 2
C8 K1 C16 109.58(12) 2 2
C15 K1 C16 25.45(10) 2 2
O2 K1 C7 100.45(13) . 2
O3 K1 C7 94.71(13) . 2
F9 K1 C7 161.21(13) . 2
C8 K1 C7 25.61(11) 2 2
C15 K1 C7 82.47(11) 2 2
C16 K1 C7 84.85(11) 2 2
O2 K1 C20 79.40(13) . 2
O3 K1 C20 143.15(14) . 2
F9 K1 C20 96.83(13) . 2
C8 K1 C20 114.88(12) 2 2
C15 K1 C20 24.62(10) 2 2
C16 K1 C20 44.09(10) 2 2
C7 K1 C20 101.70(12) 2 2
O2 K1 C17 125.18(13) . 2
O3 K1 C17 93.78(14) . 2
F9 K1 C17 86.34(11) . 2
C8 K1 C17 133.49(12) 2 2
C15 K1 C17 43.62(11) 2 2
C16 K1 C17 25.29(11) 2 2
C7 K1 C17 107.98(11) 2 2
C20 K1 C17 49.85(11) 2 2
O2 K1 C19 82.31(13) . 2
O3 K1 C19 125.29(14) . 2
F9 K1 C19 73.58(13) . 2
C8 K1 C19 138.67(13) 2 2
C15 K1 C19 43.51(11) 2 2
C16 K1 C19 51.61(11) 2 2
C7 K1 C19 125.19(12) 2 2
C20 K1 C19 24.26(11) 2 2
C17 K1 C19 43.00(11) 2 2
O2 K1 C18 104.30(13) . 2
O3 K1 C18 102.39(14) . 2
F9 K1 C18 68.32(12) . 2
C8 K1 C18 152.03(13) 2 2
C15 K1 C18 50.35(12) 2 2
C16 K1 C18 44.07(11) 2 2
C7 K1 C18 128.75(12) 2 2
C20 K1 C18 42.42(12) 2 2
C17 K1 C18 24.30(11) 2 2
C19 K1 C18 24.21(11) 2 2
O2 K1 N2 98.29(11) . 2
O3 K1 N2 112.69(13) . 2
F9 K1 N2 175.03(12) . 2
C8 K1 N2 44.26(10) 2 2
C15 K1 N2 59.32(9) 2 2
C16 K1 N2 66.00(10) 2 2
C7 K1 N2 23.55(9) 2 2
C20 K1 N2 78.26(10) 2 2
C17 K1 N2 91.01(10) 2 2
C19 K1 N2 101.65(11) 2 2
C18 K1 N2 107.90(11) 2 2
C43 O1 C46 107.6(4) . .
C43 O1 Mn1 135.9(3) . .
C46 O1 Mn1 113.9(3) . .
C47 O2 C50 107.5(6) . .
C47 O2 K1 125.9(4) . .
C50 O2 K1 126.5(4) . .
C54 O3 C51 109.4(6) . .
C54 O3 K1 120.4(5) . .
C51 O3 K1 129.2(5) . .
C15 N1 C29 115.6(3) . .
C15 N1 C1 116.2(3) . .
C29 N1 C1 115.1(3) . .
C15 N1 Mn1 106.7(2) . .
C29 N1 Mn1 100.4(2) . .
C1 N1 Mn1 99.7(2) . .
C7 N2 C2 122.2(4) . .
C7 N2 Mn1 129.1(3) . .
C2 N2 Mn1 108.8(3) . .
C7 N2 K1 69.1(2) . 2
C2 N2 K1 95.1(3) . 2
Mn1 N2 K1 107.60(13) . 2
C16 N3 C21 117.0(3) . .
C16 N3 Mn1 116.7(3) . .
C21 N3 Mn1 126.2(3) . .
C35 N4 C30 119.3(3) . .
C35 N4 Mn1 128.1(3) . .
C30 N4 Mn1 108.0(3) . .
C27 F9 K1 173.6(4) . .
C6 C1 C2 121.0(4) . .
C6 C1 N1 120.6(4) . .
C2 C1 N1 118.2(3) . .
C3 C2 N2 124.4(4) . .
C3 C2 C1 117.2(4) . .
N2 C2 C1 118.0(4) . .
C4 C3 C2 121.2(5) . .
C3 C4 C5 120.9(5) . .
C6 C5 C4 119.2(4) . .
C1 C6 C5 120.4(4) . .
N2 C7 C12 117.5(4) . .
N2 C7 C8 126.1(4) . .
C12 C7 C8 116.2(4) . .
N2 C7 K1 87.3(2) . 2
C12 C7 K1 109.6(3) . 2
C8 C7 K1 71.1(2) . 2
C9 C8 C7 121.2(4) . .
C9 C8 K1 103.4(3) . 2
C7 C8 K1 83.3(2) . 2
C10 C9 C8 121.8(4) . .
C10 C9 C13 119.5(4) . .
C8 C9 C13 118.6(4) . .
C9 C10 C11 118.4(4) . .
C12 C11 C10 120.5(4) . .
C12 C11 C14 118.8(5) . .
C10 C11 C14 120.7(4) . .
C11 C12 C7 121.9(4) . .
F2 C13 F1 109.5(6) . .
F2 C13 F3 103.3(8) . .
F1 C13 F3 97.4(6) . .
F2 C13 C9 116.6(6) . .
F1 C13 C9 116.2(5) . .
F3 C13 C9 111.2(5) . .
F4 C14 F6 107.4(5) . .
F4 C14 F5 105.4(4) . .
F6 C14 F5 104.5(5) . .
F4 C14 C11 111.9(4) . .
F6 C14 C11 114.4(4) . .
F5 C14 C11 112.6(5) . .
C20 C15 C16 120.4(4) . .
C20 C15 N1 122.9(4) . .
C16 C15 N1 116.7(3) . .
C20 C15 K1 78.6(3) . 2
C16 C15 K1 77.4(2) . 2
N1 C15 K1 117.3(2) . 2
N3 C16 C17 125.9(4) . .
N3 C16 C15 118.0(4) . .
C17 C16 C15 115.8(4) . .
N3 C16 K1 108.8(2) . 2
C17 C16 K1 78.3(3) . 2
C15 C16 K1 77.1(2) . 2
C18 C17 C16 122.3(4) . .
C18 C17 K1 79.9(3) . 2
C16 C17 K1 76.5(2) . 2
C17 C18 C19 120.6(4) . .
C17 C18 K1 75.8(3) . 2
C19 C18 K1 77.8(3) . 2
C20 C19 C18 118.2(4) . .
C20 C19 K1 75.8(3) . 2
C18 C19 K1 78.0(3) . 2
C19 C20 C15 122.7(4) . .
C19 C20 K1 80.0(3) . 2
C15 C20 K1 76.8(2) . 2
C26 C21 C22 117.6(4) . .
C26 C21 N3 119.9(4) . .
C22 C21 N3 122.4(4) . .
C23 C22 C21 121.4(4) . .
C24 C23 C22 120.4(4) . .
C24 C23 C27 119.3(4) . .
C22 C23 C27 120.2(4) . .
C23 C24 C25 118.5(4) . .
C26 C25 C24 121.5(4) . .
C26 C25 C28 117.8(5) . .
C24 C25 C28 120.7(5) . .
C25 C26 C21 120.6(5) . .
F8 C27 F9 106.8(5) . .
F8 C27 F7 104.8(4) . .
F9 C27 F7 103.2(5) . .
F8 C27 C23 114.6(5) . .
F9 C27 C23 112.4(4) . .
F7 C27 C23 114.1(4) . .
F11 C28 F12 105.3(8) . .
F11 C28 F10 107.5(7) . .
F12 C28 F10 102.9(6) . .
F11 C28 C25 113.9(6) . .
F12 C28 C25 114.3(6) . .
F10 C28 C25 112.0(6) . .
C34 C29 C30 121.1(4) . .
C34 C29 N1 123.8(4) . .
C30 C29 N1 115.0(4) . .
C29 C30 N4 118.7(4) . .
C29 C30 C31 117.4(4) . .
N4 C30 C31 123.7(4) . .
C32 C31 C30 121.0(5) . .
C33 C32 C31 120.5(5) . .
C32 C33 C34 119.9(5) . .
C29 C34 C33 119.9(5) . .
N4 C35 C36 123.9(4) . .
N4 C35 C40 120.2(4) . .
C36 C35 C40 115.8(4) . .
C35 C36 C37 121.5(5) . .
C38 C37 C36 121.4(4) . .
C38 C37 C41 120.2(5) . .
C36 C37 C41 118.4(5) . .
C37 C38 C39 117.9(5) . .
C40 C39 C38 121.1(5) . .
C40 C39 C42 120.5(4) . .
C38 C39 C42 118.3(5) . .
C39 C40 C35 122.2(4) . .
F18 C41 F17 104.6(7) . .
F18 C41 F16 101.9(8) . .
F17 C41 F16 106.2(7) . .
F18 C41 C37 113.1(7) . .
F17 C41 C37 114.7(7) . .
F16 C41 C37 115.2(6) . .
F14 C42 F15 105.6(6) . .
F14 C42 F13 104.9(6) . .
F15 C42 F13 102.8(5) . .
F14 C42 C39 114.2(5) . .
F15 C42 C39 113.6(5) . .
F13 C42 C39 114.6(5) . .
O1 C43 C44 105.8(5) . .
C45 C44 C43 106.6(6) . .
C46 C45 C44 106.7(6) . .
C45 C46 O1 106.8(5) . .
O2 C47 C48 105.9(7) . .
C49 C48 C47 105.9(8) . .
C50 C49 C48 106.7(8) . .
O2 C50 C49 105.7(8) . .
O3 C51 C52 106.0(8) . .
C53 C52 C51 105.8(9) . .
C54 C53 C52 105.2(9) . .
O3 C54 C53 110.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N2 2.099(4) .
Mn1 N4 2.117(4) .
Mn1 N3 2.124(3) .
Mn1 O1 2.196(3) .
Mn1 N1 2.349(3) .
K1 O2 2.655(4) .
K1 O3 2.663(4) .
K1 F9 2.746(4) .
K1 C8 3.086(5) 2
K1 C15 3.226(4) 2
K1 C16 3.230(4) 2
K1 C7 3.239(4) 2
K1 C20 3.249(5) 2
K1 C17 3.253(5) 2
K1 C19 3.301(5) 2
K1 C18 3.303(5) 2
K1 N2 3.463(4) 2
O1 C43 1.430(6) .
O1 C46 1.447(6) .
O2 C47 1.362(8) .
O2 C50 1.415(8) .
O3 C54 1.377(9) .
O3 C51 1.423(9) .
N1 C15 1.444(5) .
N1 C29 1.448(5) .
N1 C1 1.465(5) .
N2 C7 1.385(5) .
N2 C2 1.401(5) .
N2 K1 3.463(4) 2
N3 C16 1.380(5) .
N3 C21 1.407(5) .
N4 C35 1.365(6) .
N4 C30 1.407(6) .
F1 C13 1.286(7) .
F2 C13 1.211(7) .
F3 C13 1.302(8) .
F4 C14 1.312(6) .
F5 C14 1.351(6) .
F6 C14 1.329(7) .
F7 C27 1.340(6) .
F8 C27 1.311(6) .
F9 C27 1.330(6) .
F10 C28 1.296(8) .
F11 C28 1.256(9) .
F12 C28 1.277(8) .
F13 C42 1.312(6) .
F14 C42 1.289(7) .
F15 C42 1.309(7) .
F16 C41 1.283(8) .
F17 C41 1.266(9) .
F18 C41 1.259(9) .
C1 C6 1.380(6) .
C1 C2 1.415(6) .
C2 C3 1.398(6) .
C3 C4 1.371(6) .
C4 C5 1.390(7) .
C5 C6 1.382(6) .
C7 C12 1.397(6) .
C7 C8 1.410(6) .
C7 K1 3.239(4) 2
C8 C9 1.385(6) .
C8 K1 3.086(4) 2
C9 C10 1.363(6) .
C9 C13 1.479(7) .
C10 C11 1.391(7) .
C11 C12 1.391(6) .
C11 C14 1.492(7) .
C15 C20 1.381(6) .
C15 C16 1.422(6) .
C15 K1 3.226(4) 2
C16 C17 1.419(6) .
C16 K1 3.230(4) 2
C17 C18 1.381(6) .
C17 K1 3.253(5) 2
C18 C19 1.385(6) .
C18 K1 3.303(5) 2
C19 C20 1.377(7) .
C19 K1 3.301(5) 2
C20 K1 3.249(5) 2
C21 C26 1.397(6) .
C21 C22 1.397(6) .
C22 C23 1.389(6) .
C23 C24 1.382(7) .
C23 C27 1.479(7) .
C24 C25 1.385(7) .
C25 C26 1.383(6) .
C25 C28 1.511(8) .
C29 C34 1.378(6) .
C29 C30 1.406(6) .
C30 C31 1.409(6) .
C31 C32 1.377(8) .
C32 C33 1.375(8) .
C33 C34 1.392(7) .
C35 C36 1.401(6) .
C35 C40 1.419(6) .
C36 C37 1.402(7) .
C37 C38 1.378(7) .
C37 C41 1.482(7) .
C38 C39 1.399(7) .
C39 C40 1.372(6) .
C39 C42 1.488(7) .
C43 C44 1.499(9) .
C44 C45 1.447(11) .
C45 C46 1.422(9) .
C47 C48 1.442(12) .
C48 C49 1.435(13) .
C49 C50 1.419(12) .
C51 C52 1.485(12) .
C52 C53 1.483(16) .
C53 C54 1.449(13) .
