#------------------------------------------------------------------------------
#$Date: 2019-11-10 06:12:19 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225676 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/55/4515520.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_4515520
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            'C53 H47.5 F9 K Mn N4.5 O6.5'
_chemical_formula_weight         1116.49
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.457(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3883(15)
_cell_length_b                   18.995(2)
_cell_length_c                   21.656(3)
_cell_measurement_reflns_used    7145
_cell_measurement_temperature    137(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.20
_cell_volume                     4994.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      137(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and 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  0.1492
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61014
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+18.1516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                6453
_reflns_number_total             12335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs8b01941_si_019.cif
_cod_data_source_block           15L15Mn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C53 H47.50 F9 K Mn N4.50 O6.50'
_cod_database_code               4515520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Mn1 Mn 0.03520(6) 0.19634(4) 0.29549(4) 0.02205(18) Uani 1 1 d . . .
N1 N 0.0053(3) 0.2390(2) 0.1877(2) 0.0243(9) Uani 1 1 d . . .
C1 C 0.0330(4) 0.3131(3) 0.1963(3) 0.0304(12) Uani 1 1 d . . .
C2 C 0.1135(4) 0.3314(3) 0.2484(3) 0.0294(12) Uani 1 1 d . . .
C3 C 0.1393(5) 0.4031(3) 0.2595(3) 0.0355(14) Uani 1 1 d . . .
H3A H 0.1938 0.4169 0.2948 0.043 Uiso 1 1 calc R . .
C4 C 0.0845(5) 0.4530(3) 0.2187(3) 0.0441(16) Uani 1 1 d . . .
H4A H 0.1032 0.5012 0.2258 0.053 Uiso 1 1 calc R . .
C5 C 0.0046(6) 0.4352(3) 0.1685(4) 0.0532(19) Uani 1 1 d . . .
H5A H -0.0329 0.4707 0.1415 0.064 Uiso 1 1 calc R . .
C6 C -0.0219(5) 0.3643(3) 0.1570(3) 0.0419(15) Uani 1 1 d . . .
H6A H -0.0777 0.3514 0.1221 0.050 Uiso 1 1 calc R . .
N2 N 0.1595(3) 0.2759(2) 0.2898(2) 0.0256(10) Uani 1 1 d . . .
C7 C 0.2666(4) 0.2801(3) 0.3144(3) 0.0292(12) Uani 1 1 d . . .
O1 O 0.3332(3) 0.3262(2) 0.3084(2) 0.0402(10) Uani 1 1 d . . .
C8 C 0.3161(4) 0.2157(3) 0.3534(3) 0.0295(12) Uani 1 1 d . . .
C9 C 0.3714(5) 0.2440(3) 0.4188(3) 0.0381(14) Uani 1 1 d . . .
F1 F 0.4681(3) 0.27621(18) 0.41933(17) 0.0457(9) Uani 1 1 d . . .
F2 F 0.3931(3) 0.1928(2) 0.46291(16) 0.0512(10) Uani 1 1 d . . .
F3 F 0.3082(3) 0.29055(19) 0.44070(17) 0.0479(9) Uani 1 1 d . . .
C10 C 0.3968(4) 0.1807(3) 0.3189(3) 0.0292(12) Uani 1 1 d . . .
C11 C 0.4952(4) 0.1493(3) 0.3507(3) 0.0383(14) Uani 1 1 d . . .
H11A H 0.5130 0.1497 0.3954 0.046 Uiso 1 1 calc R . .
C12 C 0.5667(5) 0.1175(3) 0.3164(3) 0.0436(16) Uani 1 1 d . . .
H12A H 0.6337 0.0971 0.3380 0.052 Uiso 1 1 calc R . .
C13 C 0.5403(5) 0.1156(3) 0.2514(3) 0.0419(16) Uani 1 1 d . . .
H13A H 0.5881 0.0930 0.2283 0.050 Uiso 1 1 calc R . .
C14 C 0.4444(5) 0.1464(3) 0.2201(3) 0.0399(15) Uani 1 1 d . . .
H14A H 0.4270 0.1462 0.1753 0.048 Uiso 1 1 calc R . .
C15 C 0.3731(4) 0.1778(3) 0.2537(3) 0.0343(14) Uani 1 1 d . . .
H15A H 0.3062 0.1978 0.2315 0.041 Uiso 1 1 calc R . .
O2 O 0.2288(3) 0.16963(19) 0.36357(18) 0.0312(9) Uani 1 1 d . . .
C16 C 0.2585(5) 0.0964(3) 0.3742(3) 0.0448(16) Uani 1 1 d . . .
H16A H 0.1940 0.0697 0.3807 0.067 Uiso 1 1 calc R . .
H16B H 0.3175 0.0922 0.4115 0.067 Uiso 1 1 calc R . .
H16C H 0.2840 0.0777 0.3374 0.067 Uiso 1 1 calc R . .
C17 C 0.0785(4) 0.1962(3) 0.1592(2) 0.0258(11) Uani 1 1 d . . .
C18 C 0.0953(4) 0.1265(3) 0.1821(3) 0.0262(12) Uani 1 1 d . . .
C19 C 0.1616(5) 0.0824(3) 0.1532(3) 0.0369(14) Uani 1 1 d . . .
H19A H 0.1747 0.0353 0.1675 0.044 Uiso 1 1 calc R . .
C20 C 0.2077(5) 0.1064(3) 0.1047(3) 0.0413(15) Uani 1 1 d . . .
H20A H 0.2506 0.0753 0.0851 0.050 Uiso 1 1 calc R . .
C21 C 0.1928(5) 0.1752(3) 0.0836(3) 0.0410(15) Uani 1 1 d . . .
H21A H 0.2264 0.1915 0.0505 0.049 Uiso 1 1 calc R . .
C22 C 0.1283(4) 0.2201(3) 0.1116(3) 0.0329(13) Uani 1 1 d . . .
H22A H 0.1183 0.2675 0.0978 0.040 Uiso 1 1 calc R . .
N3 N 0.0524(3) 0.1082(2) 0.2353(2) 0.0250(10) Uani 1 1 d . . .
C23 C 0.0095(4) 0.0440(3) 0.2373(3) 0.0270(12) Uani 1 1 d . . .
O3 O -0.0029(3) -0.00269(19) 0.19662(18) 0.0356(9) Uani 1 1 d . . .
C24 C -0.0350(4) 0.0265(3) 0.2978(3) 0.0273(12) Uani 1 1 d . . .
C25 C -0.1613(5) 0.0214(3) 0.2767(3) 0.0385(15) Uani 1 1 d . . .
F4 F -0.2005(3) 0.07603(18) 0.24010(19) 0.0497(10) Uani 1 1 d . . .
F5 F -0.1931(3) -0.03721(18) 0.24372(18) 0.0480(9) Uani 1 1 d . . .
F6 F -0.2139(3) 0.02122(18) 0.32524(18) 0.0467(9) Uani 1 1 d . . .
C26 C 0.0154(5) -0.0428(3) 0.3262(3) 0.0323(13) Uani 1 1 d . . .
C27 C 0.1217(4) -0.0607(3) 0.3194(3) 0.0316(13) Uani 1 1 d . . .
H27A H 0.1611 -0.0302 0.2970 0.038 Uiso 1 1 calc R . .
C28 C 0.1701(5) -0.1225(3) 0.3448(3) 0.0393(15) Uani 1 1 d . . .
H28A H 0.2423 -0.1343 0.3396 0.047 Uiso 1 1 calc R . .
C29 C 0.1136(5) -0.1675(3) 0.3781(3) 0.0443(16) Uani 1 1 d . . .
H29A H 0.1466 -0.2100 0.3957 0.053 Uiso 1 1 calc R . .
C30 C 0.0100(5) -0.1495(3) 0.3850(3) 0.0475(17) Uani 1 1 d . . .
H30A H -0.0285 -0.1795 0.4083 0.057 Uiso 1 1 calc R . .
C31 C -0.0399(5) -0.0888(3) 0.3591(3) 0.0396(15) Uani 1 1 d . . .
H31A H -0.1128 -0.0782 0.3636 0.047 Uiso 1 1 calc R . .
O4 O -0.0125(3) 0.08509(18) 0.34027(17) 0.0283(8) Uani 1 1 d . . .
C32 C -0.0099(5) 0.0717(3) 0.4062(3) 0.0374(14) Uani 1 1 d . . .
H32A H -0.0327 0.0231 0.4116 0.056 Uiso 1 1 calc R . .
H32B H -0.0603 0.1041 0.4215 0.056 Uiso 1 1 calc R . .
H32C H 0.0651 0.0789 0.4303 0.056 Uiso 1 1 calc R . .
C33 C -0.1096(4) 0.2248(3) 0.1631(3) 0.0291(12) Uani 1 1 d . . .
C34 C -0.1801(4) 0.2296(3) 0.2070(2) 0.0251(11) Uani 1 1 d . . .
C35 C -0.2922(4) 0.2190(3) 0.1837(3) 0.0307(12) Uani 1 1 d . . .
H35A H -0.3429 0.2249 0.2109 0.037 Uiso 1 1 calc R . .
C36 C -0.3305(5) 0.2000(3) 0.1215(3) 0.0365(14) Uani 1 1 d . . .
H36A H -0.4071 0.1921 0.1069 0.044 Uiso 1 1 calc R . .
C37 C -0.2607(5) 0.1924(3) 0.0807(3) 0.0378(14) Uani 1 1 d . . .
H37A H -0.2878 0.1773 0.0387 0.045 Uiso 1 1 calc R . .
C38 C -0.1504(5) 0.2069(3) 0.1011(3) 0.0350(13) Uani 1 1 d . . .
H38A H -0.1020 0.2046 0.0722 0.042 Uiso 1 1 calc R . .
N4 N -0.1300(3) 0.2404(2) 0.2706(2) 0.0268(10) Uani 1 1 d . . .
C39 C -0.1868(4) 0.2708(3) 0.3085(3) 0.0269(12) Uani 1 1 d . . .
O5 O -0.2814(3) 0.2964(2) 0.29760(19) 0.0372(10) Uani 1 1 d . A .
C40 C -0.1252(4) 0.2792(3) 0.3776(3) 0.0272(12) Uani 1 1 d . . .
C41 C -0.1911(4) 0.2385(3) 0.4192(3) 0.0327(13) Uani 1 1 d . . .
F7 F -0.1393(3) 0.2336(2) 0.47909(16) 0.0470(9) Uani 1 1 d . . .
F8 F -0.2897(3) 0.2662(2) 0.42026(17) 0.0486(9) Uani 1 1 d . A .
F9 F -0.2087(3) 0.17245(17) 0.39825(17) 0.0430(9) Uani 1 1 d . . .
C42 C -0.1116(5) 0.3573(3) 0.3926(3) 0.0365(14) Uani 1 1 d . . .
C43 C -0.0618(5) 0.3974(3) 0.3534(3) 0.0417(15) Uani 1 1 d . . .
H43A H -0.0389 0.3757 0.3187 0.050 Uiso 1 1 calc R . .
C44 C -0.0443(7) 0.4685(4) 0.3635(4) 0.065(2) Uani 1 1 d . . .
H44A H -0.0097 0.4953 0.3359 0.078 Uiso 1 1 calc R . .
C45 C -0.0768(12) 0.5003(5) 0.4132(6) 0.142(6) Uani 1 1 d . . .
H45A H -0.0655 0.5494 0.4204 0.171 Uiso 1 1 calc R . .
C46 C -0.1262(13) 0.4607(5) 0.4529(7) 0.169(7) Uani 1 1 d . . .
H46A H -0.1494 0.4822 0.4877 0.203 Uiso 1 1 calc R . .
C47 C -0.1420(10) 0.3896(4) 0.4419(5) 0.112(4) Uani 1 1 d . . .
H47A H -0.1752 0.3625 0.4700 0.134 Uiso 1 1 calc R . .
O6 O -0.0204(3) 0.24312(19) 0.38554(16) 0.0266(8) Uani 1 1 d . . .
C48 C 0.0643(4) 0.2656(3) 0.4375(3) 0.0368(14) Uani 1 1 d . . .
H48A H 0.0301 0.2838 0.4714 0.055 Uiso 1 1 calc R . .
H48B H 0.1086 0.3027 0.4233 0.055 Uiso 1 1 calc R . .
H48C H 0.1117 0.2255 0.4532 0.055 Uiso 1 1 calc R . .
K1 K -0.45886(11) 0.36027(7) 0.31373(10) 0.0626(5) Uani 1 1 d . . .
O7 O -0.4241(9) 0.4174(5) 0.4404(4) 0.059(3) Uani 0.50 1 d P A -1
C49 C -0.4270(13) 0.4760(9) 0.4640(7) 0.051(4) Uani 0.50 1 d P A -1
C50 C -0.3572(19) 0.5320(10) 0.4445(9) 0.106(8) Uani 0.50 1 d P A -1
H50A H -0.3081 0.5113 0.4191 0.159 Uiso 0.50 1 calc PR A -1
H50B H -0.3132 0.5543 0.4819 0.159 Uiso 0.50 1 calc PR A -1
H50C H -0.4043 0.5674 0.4194 0.159 Uiso 0.50 1 calc PR A -1
N5 N -0.514(2) 0.500(2) 0.5066(15) 0.051(4) Uani 0.50 1 d P A -1
C51 C -0.5671(13) 0.4364(8) 0.5205(9) 0.064(4) Uani 0.50 1 d P A -1
H51A H -0.6212 0.4474 0.5466 0.095 Uiso 0.50 1 calc PR A -1
H51B H -0.5117 0.4040 0.5433 0.095 Uiso 0.50 1 calc PR A -1
H51C H -0.6045 0.4144 0.4811 0.095 Uiso 0.50 1 calc PR A -1
C52 C -0.4979(16) 0.5577(9) 0.5344(10) 0.083(6) Uani 0.50 1 d P A -1
H52A H -0.5564 0.5662 0.5580 0.125 Uiso 0.50 1 calc PR A -1
H52B H -0.4981 0.5955 0.5036 0.125 Uiso 0.50 1 calc PR A -1
H52C H -0.4265 0.5566 0.5636 0.125 Uiso 0.50 1 calc PR A -1
C53 C -0.0429(8) 0.5041(7) 0.0123(4) 0.105(4) Uani 1 1 d . . .
H53A H -0.0178 0.5187 0.0567 0.126 Uiso 1 1 calc R . .
H53B H -0.0795 0.4579 0.0126 0.126 Uiso 1 1 calc R . .
C54 C -0.1243(8) 0.5546(6) -0.0181(5) 0.103(3) Uani 1 1 d . . .
H54A H -0.1375 0.5515 -0.0646 0.124 Uiso 1 1 calc R . .
H54B H -0.1050 0.6036 -0.0045 0.124 Uiso 1 1 calc R . .
C55 C -0.2318(16) 0.5229(16) 0.0116(8) 0.36(2) Uani 1 1 d . . .
H55A H -0.2972 0.5518 -0.0035 0.537 Uiso 1 1 calc R . .
H55B H -0.2134 0.5246 0.0578 0.537 Uiso 1 1 calc R . .
H55C H -0.2468 0.4742 -0.0022 0.537 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'
Mn Mn 0.3368 0.7283 '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'
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
N3 Mn1 N4 110.45(16) . .
N3 Mn1 N2 110.34(16) . .
N4 Mn1 N2 111.05(16) . .
N3 Mn1 O6 150.35(14) . .
N4 Mn1 O6 69.31(14) . .
N2 Mn1 O6 96.38(14) . .
N3 Mn1 N1 72.10(15) . .
N4 Mn1 N1 71.16(15) . .
N2 Mn1 N1 71.84(15) . .
O6 Mn1 N1 130.75(13) . .
N3 Mn1 O4 68.31(14) . .
N4 Mn1 O4 98.12(14) . .
N2 Mn1 O4 148.33(14) . .
O6 Mn1 O4 82.24(12) . .
N1 Mn1 O4 131.81(13) . .
C33 N1 C17 113.2(4) . .
C33 N1 C1 114.9(4) . .
C17 N1 C1 116.6(4) . .
C33 N1 Mn1 104.0(3) . .
C17 N1 Mn1 103.5(3) . .
C1 N1 Mn1 102.3(3) . .
C6 C1 C2 120.6(5) . .
C6 C1 N1 121.9(5) . .
C2 C1 N1 117.3(5) . .
C1 C2 C3 118.8(5) . .
C1 C2 N2 117.2(5) . .
C3 C2 N2 123.9(5) . .
C4 C3 C2 119.2(6) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C5 C4 C3 122.0(6) . .
C5 C4 H4A 119.0 . .
C3 C4 H4A 119.0 . .
C4 C5 C6 119.3(6) . .
C4 C5 H5A 120.3 . .
C6 C5 H5A 120.3 . .
C1 C6 C5 120.0(6) . .
C1 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
C7 N2 C2 116.7(4) . .
C7 N2 Mn1 132.7(4) . .
C2 N2 Mn1 110.4(3) . .
O1 C7 N2 129.7(5) . .
O1 C7 C8 114.9(5) . .
N2 C7 C8 115.3(4) . .
C7 O1 K1 147.4(4) . 1_655
O2 C8 C10 113.4(4) . .
O2 C8 C9 106.3(4) . .
C10 C8 C9 112.9(4) . .
O2 C8 C7 109.7(4) . .
C10 C8 C7 107.9(4) . .
C9 C8 C7 106.4(5) . .
F3 C9 F1 106.3(5) . .
F3 C9 F2 106.0(5) . .
F1 C9 F2 105.7(5) . .
F3 C9 C8 111.9(5) . .
F1 C9 C8 113.5(5) . .
F2 C9 C8 112.8(5) . .
C9 F1 K1 128.7(3) . 1_655
C15 C10 C11 118.1(5) . .
C15 C10 C8 119.5(5) . .
C11 C10 C8 122.4(5) . .
C12 C11 C10 120.0(6) . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C13 C12 C11 120.3(6) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C14 C13 C12 119.8(6) . .
C14 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C13 C14 C15 120.1(6) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C10 C15 C14 121.6(6) . .
C10 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C8 O2 C16 115.7(4) . .
O2 C16 H16A 109.5 . .
O2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 120.9(5) . .
C22 C17 N1 123.1(5) . .
C18 C17 N1 116.0(4) . .
C19 C18 N3 124.6(5) . .
C19 C18 C17 117.4(5) . .
N3 C18 C17 117.7(4) . .
C20 C19 C18 120.8(6) . .
C20 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C19 C20 C21 121.2(5) . .
C19 C20 H20A 119.4 . .
C21 C20 H20A 119.4 . .
C20 C21 C22 119.1(6) . .
C20 C21 H21A 120.4 . .
C22 C21 H21A 120.4 . .
C17 C22 C21 120.4(6) . .
C17 C22 H22A 119.8 . .
C21 C22 H22A 119.8 . .
C23 N3 C18 118.1(4) . .
C23 N3 Mn1 126.9(4) . .
C18 N3 Mn1 113.8(3) . .
O3 C23 N3 128.7(5) . .
O3 C23 C24 115.5(5) . .
N3 C23 C24 115.7(5) . .
C23 O3 K1 139.5(4) . 2_445
O4 C24 C26 113.4(4) . .
O4 C24 C25 107.1(4) . .
C26 C24 C25 111.9(4) . .
O4 C24 C23 108.5(4) . .
C26 C24 C23 109.8(4) . .
C25 C24 C23 105.8(4) . .
F4 C25 F5 107.1(5) . .
F4 C25 F6 106.9(5) . .
F5 C25 F6 106.2(4) . .
F4 C25 C24 110.7(4) . .
F5 C25 C24 112.6(5) . .
F6 C25 C24 113.0(5) . .
C25 F5 K1 126.3(3) . 2_445
C31 C26 C27 118.2(5) . .
C31 C26 C24 122.9(5) . .
C27 C26 C24 118.9(5) . .
C31 C26 K1 94.5(4) . 2_445
C27 C26 K1 79.0(3) . 2_445
C24 C26 K1 96.2(3) . 2_445
C28 C27 C26 120.6(5) . .
C28 C27 K1 95.6(4) . 2_445
C26 C27 K1 77.9(3) . 2_445
C28 C27 H27A 119.7 . .
C26 C27 H27A 119.7 . .
K1 C27 H27A 96.4 2_445 .
C27 C28 C29 120.3(5) . .
C27 C28 H28A 119.9 . .
C29 C28 H28A 119.9 . .
C30 C29 C28 118.9(6) . .
C30 C29 H29A 120.6 . .
C28 C29 H29A 120.6 . .
C29 C30 C31 121.5(6) . .
C29 C30 H30A 119.3 . .
C31 C30 H30A 119.3 . .
C30 C31 C26 120.6(5) . .
C30 C31 H31A 119.7 . .
C26 C31 H31A 119.7 . .
C24 O4 C32 117.4(4) . .
C24 O4 Mn1 116.5(3) . .
C32 O4 Mn1 125.7(3) . .
O4 C32 H32A 109.5 . .
O4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C38 C33 C34 120.9(5) . .
C38 C33 N1 123.2(5) . .
C34 C33 N1 115.8(5) . .
C35 C34 N4 126.0(5) . .
C35 C34 C33 116.8(5) . .
N4 C34 C33 117.1(4) . .
C36 C35 C34 120.9(5) . .
C36 C35 H35A 119.6 . .
C34 C35 H35A 119.6 . .
C37 C36 C35 121.3(5) . .
C37 C36 H36A 119.3 . .
C35 C36 H36A 119.3 . .
C36 C37 C38 119.3(6) . .
C36 C37 H37A 120.3 . .
C38 C37 H37A 120.3 . .
C37 C38 C33 120.5(5) . .
C37 C38 H38A 119.7 . .
C33 C38 H38A 119.7 . .
C39 N4 C34 119.2(4) . .
C39 N4 Mn1 127.3(4) . .
C34 N4 Mn1 113.3(3) . .
O5 C39 N4 130.6(5) . .
O5 C39 C40 114.0(5) . .
N4 C39 C40 115.3(4) . .
C39 O5 K1 161.1(4) . .
O6 C40 C42 112.2(4) . .
O6 C40 C41 105.1(4) . .
C42 C40 C41 114.5(4) . .
O6 C40 C39 108.9(4) . .
C42 C40 C39 108.7(4) . .
C41 C40 C39 107.3(4) . .
F7 C41 F8 106.0(4) . .
F7 C41 F9 106.2(5) . .
F8 C41 F9 106.8(4) . .
F7 C41 C40 113.4(5) . .
F8 C41 C40 114.0(5) . .
F9 C41 C40 110.1(4) . .
C41 F8 K1 130.9(3) . .
C47 C42 C43 117.9(6) . .
C47 C42 C40 125.2(6) . .
C43 C42 C40 116.9(5) . .
C42 C43 C44 121.3(6) . .
C42 C43 H43A 119.3 . .
C44 C43 H43A 119.3 . .
C45 C44 C43 119.9(7) . .
C45 C44 H44A 120.1 . .
C43 C44 H44A 120.1 . .
C44 C45 C46 119.3(8) . .
C44 C45 H45A 120.4 . .
C46 C45 H45A 120.4 . .
C45 C46 C47 119.7(9) . .
C45 C46 H46A 120.2 . .
C47 C46 H46A 120.2 . .
C42 C47 C46 122.0(8) . .
C42 C47 H47A 119.0 . .
C46 C47 H47A 119.0 . .
C48 O6 C40 116.6(4) . .
C48 O6 Mn1 117.9(3) . .
C40 O6 Mn1 118.7(3) . .
O6 C48 H48A 109.5 . .
O6 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O6 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O5 K1 O1 136.55(14) . 1_455
O5 K1 O3 126.18(13) . 2_455
O1 K1 O3 94.66(13) 1_455 2_455
O5 K1 O7 109.3(3) . .
O1 K1 O7 95.4(2) 1_455 .
O3 K1 O7 72.7(2) 2_455 .
O5 K1 F1 103.89(12) . 1_455
O1 K1 F1 58.30(11) 1_455 1_455
O3 K1 F1 120.03(12) 2_455 1_455
O7 K1 F1 60.0(2) . 1_455
O5 K1 F5 69.20(11) . 2_455
O1 K1 F5 142.61(12) 1_455 2_455
O3 K1 F5 57.77(11) 2_455 2_455
O7 K1 F5 98.9(2) . 2_455
F1 K1 F5 155.31(11) 1_455 2_455
O5 K1 F8 53.57(11) . .
O1 K1 F8 112.03(12) 1_455 .
O3 K1 F8 131.81(13) 2_455 .
O7 K1 F8 65.7(2) . .
F1 K1 F8 55.95(9) 1_455 .
F5 K1 F8 105.34(9) 2_455 .
O5 K1 C26 99.12(14) . 2_455
O1 K1 C26 93.79(14) 1_455 2_455
O3 K1 C26 53.64(13) 2_455 2_455
O7 K1 C26 126.1(2) . 2_455
F1 K1 C26 151.89(12) 1_455 2_455
F5 K1 C26 50.29(11) 2_455 2_455
F8 K1 C26 151.31(11) . 2_455
O5 K1 C27 116.97(14) . 2_455
O1 K1 C27 70.85(13) 1_455 2_455
O3 K1 C27 56.37(12) 2_455 2_455
O7 K1 C27 124.7(2) . 2_455
F1 K1 C27 128.89(11) 1_455 2_455
F5 K1 C27 72.60(11) 2_455 2_455
F8 K1 C27 169.38(12) . 2_455
C26 K1 C27 23.01(12) 2_455 2_455
C49 O7 K1 136.1(9) . .
O7 C49 C50 117.6(17) . .
O7 C49 N5 125(2) . .
C50 C49 N5 117(2) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 N5 C51 132.4(18) . .
C52 N5 C49 118(2) . .
C51 N5 C49 105(2) . .
N5 C51 H51A 109.5 . .
N5 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N5 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N5 C52 H52A 109.5 . .
N5 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N5 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C53 C53 C54 116.7(13) 3_565 .
C53 C53 H53A 108.1 3_565 .
C54 C53 H53A 108.1 . .
C53 C53 H53B 108.1 3_565 .
C54 C53 H53B 108.1 . .
H53A C53 H53B 107.3 . .
C53 C54 C55 96.9(12) . .
C53 C54 H54A 112.4 . .
C55 C54 H54A 112.4 . .
C53 C54 H54B 112.4 . .
C55 C54 H54B 112.4 . .
H54A C54 H54B 109.9 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N3 2.158(4) .
Mn1 N4 2.178(4) .
Mn1 N2 2.179(4) .
Mn1 O6 2.366(4) .
Mn1 N1 2.429(4) .
Mn1 O4 2.446(4) .
N1 C33 1.442(7) .
N1 C17 1.445(6) .
N1 C1 1.451(6) .
C1 C6 1.381(8) .
C1 C2 1.393(8) .
C2 C3 1.409(7) .
C2 N2 1.426(7) .
C3 C4 1.380(8) .
C3 H3A 0.9500 .
C4 C5 1.359(9) .
C4 H4A 0.9500 .
C5 C6 1.396(8) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
N2 C7 1.331(6) .
C7 O1 1.226(6) .
C7 C8 1.543(8) .
O1 K1 2.637(4) 1_655
C8 O2 1.441(6) .
C8 C10 1.516(7) .
C8 C9 1.543(8) .
C9 F3 1.329(7) .
C9 F1 1.344(6) .
C9 F2 1.351(7) .
F1 K1 3.069(4) 1_655
C10 C15 1.383(8) .
C10 C11 1.408(7) .
C11 C12 1.402(8) .
C11 H11A 0.9500 .
C12 C13 1.382(9) .
C12 H12A 0.9500 .
C13 C14 1.376(8) .
C13 H13A 0.9500 .
C14 C15 1.386(8) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
O2 C16 1.445(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.379(7) .
C17 C18 1.415(7) .
C18 C19 1.404(7) .
C18 N3 1.404(7) .
C19 C20 1.371(8) .
C19 H19A 0.9500 .
C20 C21 1.384(9) .
C20 H20A 0.9500 .
C21 C22 1.388(8) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
N3 C23 1.335(6) .
C23 O3 1.238(6) .
C23 C24 1.555(8) .
O3 K1 2.647(4) 2_445
C24 O4 1.436(6) .
C24 C26 1.533(7) .
C24 C25 1.543(7) .
C25 F4 1.337(7) .
C25 F5 1.339(7) .
C25 F6 1.342(7) .
F5 K1 3.133(4) 2_445
C26 C31 1.389(8) .
C26 C27 1.397(7) .
C26 K1 3.496(6) 2_445
C27 C28 1.381(7) .
C27 K1 3.510(6) 2_445
C27 H27A 0.9500 .
C28 C29 1.395(8) .
C28 H28A 0.9500 .
C29 C30 1.365(8) .
C29 H29A 0.9500 .
C30 C31 1.374(8) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
O4 C32 1.445(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C38 1.381(8) .
C33 C34 1.415(7) .
C34 C35 1.394(7) .
C34 N4 1.409(7) .
C35 C36 1.386(8) .
C35 H35A 0.9500 .
C36 C37 1.359(8) .
C36 H36A 0.9500 .
C37 C38 1.378(8) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
N4 C39 1.316(6) .
C39 O5 1.247(6) .
C39 C40 1.547(7) .
O5 K1 2.595(4) .
C40 O6 1.448(6) .
C40 C42 1.521(8) .
C40 C41 1.539(7) .
C41 F7 1.332(6) .
C41 F8 1.334(6) .
C41 F9 1.337(6) .
F8 K1 3.315(4) .
C42 C47 1.348(9) .
C42 C43 1.375(8) .
C43 C44 1.377(9) .
C43 H43A 0.9500 .
C44 C45 1.363(11) .
C44 H44A 0.9500 .
C45 C46 1.373(13) .
C45 H45A 0.9500 .
C46 C47 1.379(11) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
O6 C48 1.442(6) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
K1 O1 2.637(4) 1_455
K1 O3 2.647(4) 2_455
K1 O7 2.902(10) .
K1 F1 3.069(4) 1_455
K1 F5 3.133(4) 2_455
K1 C26 3.496(6) 2_455
K1 C27 3.510(6) 2_455
O7 C49 1.229(19) .
C49 C50 1.48(2) .
C49 N5 1.62(2) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
N5 C52 1.24(4) .
N5 C51 1.44(4) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C53 1.289(17) 3_565
C53 C54 1.451(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.70(2) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
