#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:27:21 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230416.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_7230416
loop_
_publ_author_name
'Zhu, Mei'
'Lou, Dingshuo'
'Deng, Xiaochun'
'Zhang, Li'
'Zhang, Wei'
'Lü, Yaohong'
_publ_section_title
;
 A functional nitroxide ligand builds up two 2p--3d complexes with
 different spin ground states and a 2p--3d--4f chain of rings
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2583
_journal_paper_doi               10.1039/C8CE00178B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C58 H50 F24 Mn2 N6 O14'
_chemical_formula_weight         1620.92
_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
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                76.34(3)
_cell_angle_beta                 80.19(3)
_cell_angle_gamma                68.14(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0754(18)
_cell_length_b                   10.218(2)
_cell_length_c                   20.432(4)
_cell_measurement_reflns_used    3810
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8426
_cell_measurement_theta_min      2.0602
_cell_volume                     1701.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-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  0.1126
_diffrn_reflns_av_sigmaI/netI    0.1815
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13901
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5058
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2053
_reflns_number_gt                2331
_reflns_number_total             5930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00178b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230416--7230418.cif.
;
_cod_original_cell_volume        1701.6(6)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7230416
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 0.26612(13) 0.24160(11) 0.22758(5) 0.0388(3) Uani 1 1 d .
F1 F 0.1070(6) 0.0060(5) 0.0476(2) 0.0802(16) Uani 1 1 d .
F2 F 0.0979(5) 0.2232(4) 0.01854(19) 0.0607(13) Uani 1 1 d .
F3 F 0.3222(6) 0.0521(6) 0.0315(2) 0.0841(17) Uani 1 1 d .
F4 F 0.0969(6) -0.2343(5) 0.2730(2) 0.0675(14) Uani 1 1 d .
F5 F 0.0065(8) -0.1017(5) 0.3460(3) 0.114(2) Uani 1 1 d .
F6 F 0.2566(8) -0.2146(6) 0.3308(3) 0.117(3) Uani 1 1 d .
F7 F 0.4745(6) 0.0984(6) 0.4390(2) 0.0772(16) Uani 1 1 d .
F8 F 0.6810(7) -0.0763(6) 0.4169(2) 0.0978(19) Uani 1 1 d .
F9 F 0.4538(8) -0.0977(6) 0.4281(2) 0.114(2) Uani 1 1 d .
F10 F 0.8324(7) -0.2074(6) 0.1993(3) 0.1000(19) Uani 1 1 d .
F11 F 0.7782(5) -0.0326(5) 0.1158(3) 0.0787(16) Uani 1 1 d .
F12 F 0.6373(5) -0.1674(5) 0.1419(2) 0.0655(14) Uani 1 1 d .
O1 O 0.1807(5) 0.2198(5) 0.1386(2) 0.0376(12) Uani 1 1 d .
O2 O 0.1582(5) 0.0823(5) 0.2761(2) 0.0403(12) Uani 1 1 d .
O3 O 0.3987(6) 0.1652(5) 0.3140(2) 0.0459(13) Uani 1 1 d .
O4 O 0.4879(5) 0.0969(5) 0.1836(2) 0.0416(12) Uani 1 1 d .
O5 O 0.0873(5) 0.4009(5) 0.2786(2) 0.0442(13) Uani 1 1 d .
O6 O -0.3832(6) 0.3085(6) 0.3454(2) 0.0562(15) Uani 1 1 d .
O7 O 0.2559(5) 0.5715(5) -0.0218(2) 0.0391(12) Uani 1 1 d .
N1 N -0.0356(7) 0.3779(6) 0.3154(3) 0.0398(15) Uani 1 1 d .
N2 N -0.2558(7) 0.3314(6) 0.3473(3) 0.0436(16) Uani 1 1 d .
N3 N 0.3245(6) 0.4338(6) 0.1748(3) 0.0338(14) Uani 1 1 d .
C1 C 0.1749(10) 0.0950(8) 0.0574(4) 0.049(2) Uani 1 1 d .
C2 C 0.1631(8) 0.1086(8) 0.1305(4) 0.0408(18) Uani 1 1 d .
C3 C 0.1462(8) -0.0061(7) 0.1809(3) 0.0419(18) Uani 1 1 d .
H3 H 0.1353 -0.0832 0.1680 0.050 Uiso 1 1 calc R
C4 C 0.1451(8) -0.0093(7) 0.2481(4) 0.0389(18) Uani 1 1 d .
C5 C 0.1246(13) -0.1392(9) 0.3004(4) 0.062(3) Uani 1 1 d .
C6 C 0.5321(12) -0.0074(11) 0.4038(4) 0.067(3) Uani 1 1 d .
C7 C 0.5097(10) 0.0510(9) 0.3279(4) 0.046(2) Uani 1 1 d .
C8 C 0.6160(9) -0.0372(8) 0.2829(4) 0.053(2) Uani 1 1 d .
H8 H 0.7007 -0.1172 0.2997 0.063 Uiso 1 1 calc R
C9 C 0.5947(9) -0.0052(8) 0.2139(4) 0.0396(19) Uani 1 1 d .
C10 C 0.7137(11) -0.1062(8) 0.1681(4) 0.058(2) Uani 1 1 d .
C11 C 0.0828(10) 0.3304(12) 0.4212(4) 0.101(4) Uani 1 1 d .
H11A H 0.1279 0.2287 0.4225 0.152 Uiso 1 1 calc R
H11B H 0.0600 0.3486 0.4665 0.152 Uiso 1 1 calc R
H11C H 0.1573 0.3749 0.3966 0.152 Uiso 1 1 calc R
C12 C -0.1432(11) 0.5565(9) 0.3868(4) 0.083(3) Uani 1 1 d .
H12A H -0.0748 0.6044 0.3591 0.124 Uiso 1 1 calc R
H12B H -0.1573 0.5734 0.4321 0.124 Uiso 1 1 calc R
H12C H -0.2449 0.5928 0.3687 0.124 Uiso 1 1 calc R
C13 C -0.0654(9) 0.3901(9) 0.3875(3) 0.047(2) Uani 1 1 d .
C14 C -0.3239(10) 0.3771(10) 0.4637(4) 0.079(3) Uani 1 1 d .
H14A H -0.3855 0.4747 0.4458 0.119 Uiso 1 1 calc R
H14B H -0.2804 0.3738 0.5039 0.119 Uiso 1 1 calc R
H14C H -0.3911 0.3199 0.4743 0.119 Uiso 1 1 calc R
C15 C -0.1917(10) 0.3198(9) 0.4125(4) 0.053(2) Uani 1 1 d .
C16 C -0.1116(11) 0.1526(9) 0.4399(4) 0.075(3) Uani 1 1 d .
H16A H -0.1884 0.1065 0.4440 0.113 Uiso 1 1 calc R
H16B H -0.0751 0.1379 0.4834 0.113 Uiso 1 1 calc R
H16C H -0.0228 0.1124 0.4089 0.113 Uiso 1 1 calc R
C17 C -0.1538(8) 0.3557(7) 0.2934(3) 0.0364(17) Uani 1 1 d .
C18 C -0.1736(8) 0.3674(7) 0.2232(3) 0.0359(17) Uani 1 1 d .
C19 C -0.1332(8) 0.4716(7) 0.1729(3) 0.0403(19) Uani 1 1 d .
H19 H -0.0864 0.5291 0.1843 0.048 Uiso 1 1 calc R
C20 C 0.1624(8) 0.5105(7) -0.1066(3) 0.0390(18) Uani 1 1 d .
H20 H 0.1384 0.4392 -0.0739 0.047 Uiso 1 1 calc R
C21 C 0.2286(8) 0.6007(7) -0.0888(3) 0.0369(17) Uani 1 1 d .
C22 C 0.2644(8) 0.7069(7) -0.1367(3) 0.0349(17) Uani 1 1 d .
H22 H 0.3033 0.7693 -0.1245 0.042 Uiso 1 1 calc R
C23 C 0.2413(8) 0.7191(7) -0.2038(3) 0.0372(17) Uani 1 1 d .
H23A H 0.3446 0.7042 -0.2294 0.045 Uiso 1 1 calc R
H23B H 0.1758 0.8180 -0.2193 0.045 Uiso 1 1 calc R
C24 C 0.3153(8) 0.6637(7) 0.0003(3) 0.0374(17) Uani 1 1 d .
H24A H 0.2395 0.7611 -0.0060 0.045 Uiso 1 1 calc R
H24B H 0.4153 0.6642 -0.0255 0.045 Uiso 1 1 calc R
C25 C 0.3398(8) 0.6067(7) 0.0739(3) 0.0344(17) Uani 1 1 d .
C26 C 0.4066(7) 0.6697(7) 0.1086(3) 0.0380(18) Uani 1 1 d .
H26 H 0.4370 0.7475 0.0863 0.046 Uiso 1 1 calc R
C27 C 0.4272(8) 0.6160(7) 0.1761(3) 0.0366(17) Uani 1 1 d .
H27 H 0.4689 0.6589 0.2002 0.044 Uiso 1 1 calc R
C28 C 0.3854(8) 0.4979(7) 0.2078(3) 0.0377(17) Uani 1 1 d .
H28 H 0.3999 0.4619 0.2534 0.045 Uiso 1 1 calc R
C29 C 0.3015(8) 0.4871(7) 0.1094(3) 0.0346(17) Uani 1 1 d .
H29 H 0.2584 0.4428 0.0867 0.042 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'
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'
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'
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
O3 Mn1 O5 89.60(19) . .
O3 Mn1 O2 84.44(17) . .
O5 Mn1 O2 91.27(17) . .
O3 Mn1 O1 154.77(18) . .
O5 Mn1 O1 111.57(18) . .
O2 Mn1 O1 81.63(16) . .
O3 Mn1 O4 81.27(19) . .
O5 Mn1 O4 166.39(16) . .
O2 Mn1 O4 97.82(17) . .
O1 Mn1 O4 79.92(17) . .
O3 Mn1 N3 103.72(18) . .
O5 Mn1 N3 80.20(18) . .
O2 Mn1 N3 168.04(19) . .
O1 Mn1 N3 93.66(18) . .
O4 Mn1 N3 92.13(18) . .
C2 O1 Mn1 125.4(4) . .
C4 O2 Mn1 125.0(4) . .
C7 O3 Mn1 128.2(5) . .
C9 O4 Mn1 128.1(5) . .
N1 O5 Mn1 122.5(4) . .
C21 O7 C24 117.7(5) . .
O5 N1 C17 126.4(6) . .
O5 N1 C13 120.5(5) . .
C17 N1 C13 112.8(5) . .
O6 N2 C17 125.8(6) . .
O6 N2 C15 122.8(5) . .
C17 N2 C15 111.2(6) . .
C29 N3 C28 119.0(5) . .
C29 N3 Mn1 120.8(4) . .
C28 N3 Mn1 120.3(4) . .
F3 C1 F1 107.6(7) . .
F3 C1 F2 107.2(6) . .
F1 C1 F2 104.4(6) . .
F3 C1 C2 111.7(6) . .
F1 C1 C2 114.3(6) . .
F2 C1 C2 111.2(6) . .
O1 C2 C3 127.2(7) . .
O1 C2 C1 114.7(6) . .
C3 C2 C1 117.9(6) . .
C4 C3 C2 122.8(6) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
O2 C4 C3 128.9(6) . .
O2 C4 C5 111.7(6) . .
C3 C4 C5 119.4(7) . .
F5 C5 F6 108.9(8) . .
F5 C5 F4 105.8(7) . .
F6 C5 F4 104.5(8) . .
F5 C5 C4 112.6(8) . .
F6 C5 C4 111.0(7) . .
F4 C5 C4 113.7(7) . .
F8 C6 F9 107.3(8) . .
F8 C6 F7 106.8(8) . .
F9 C6 F7 107.7(8) . .
F8 C6 C7 114.1(8) . .
F9 C6 C7 109.6(7) . .
F7 C6 C7 111.2(8) . .
O3 C7 C8 128.3(7) . .
O3 C7 C6 116.1(8) . .
C8 C7 C6 115.6(8) . .
C9 C8 C7 120.9(7) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
O4 C9 C8 127.5(8) . .
O4 C9 C10 114.3(6) . .
C8 C9 C10 118.2(7) . .
F10 C10 F12 108.7(6) . .
F10 C10 F11 106.8(7) . .
F12 C10 F11 106.3(7) . .
F10 C10 C9 114.0(7) . .
F12 C10 C9 109.7(7) . .
F11 C10 C9 111.0(6) . .
C13 C11 H11A 109.5 . .
C13 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C13 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 N1 112.0(6) . .
C11 C13 C15 118.1(7) . .
N1 C13 C15 101.3(5) . .
C11 C13 C12 110.0(7) . .
N1 C13 C12 104.7(6) . .
C15 C13 C12 109.6(7) . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C14 C15 N2 110.7(7) . .
C14 C15 C13 120.2(7) . .
N2 C15 C13 101.5(5) . .
C14 C15 C16 107.1(6) . .
N2 C15 C16 105.5(6) . .
C13 C15 C16 111.0(7) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 N2 108.3(6) . .
N1 C17 C18 125.2(6) . .
N2 C17 C18 126.3(6) . .
C23 C18 C19 118.0(6) 2_565 .
C23 C18 C17 121.3(6) 2_565 .
C19 C18 C17 120.5(6) . .
C20 C19 C18 120.6(6) 2_565 .
C20 C19 H19 119.7 2_565 .
C18 C19 H19 119.7 . .
C19 C20 C21 119.8(6) 2_565 .
C19 C20 H20 120.1 2_565 .
C21 C20 H20 120.1 . .
O7 C21 C22 124.3(6) . .
O7 C21 C20 114.9(5) . .
C22 C21 C20 120.8(6) . .
C21 C22 C23 118.6(6) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
C22 C23 C18 122.0(6) . 2_565
C22 C23 H23A 106.8 . .
C18 C23 H23A 106.8 2_565 .
C22 C23 H23B 106.8 . .
C18 C23 H23B 106.8 2_565 .
H23A C23 H23B 106.7 . .
O7 C24 C25 107.3(5) . .
O7 C24 H24A 110.3 . .
C25 C24 H24A 110.3 . .
O7 C24 H24B 110.2 . .
C25 C24 H24B 110.2 . .
H24A C24 H24B 108.5 . .
C26 C25 C29 117.7(6) . .
C26 C25 C24 120.5(5) . .
C29 C25 C24 121.7(6) . .
C27 C26 C25 119.5(6) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 119.4(6) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
N3 C28 C27 121.9(6) . .
N3 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
N3 C29 C25 122.5(6) . .
N3 C29 H29 118.8 . .
C25 C29 H29 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.133(5) .
Mn1 O5 2.152(5) .
Mn1 O2 2.165(4) .
Mn1 O1 2.182(4) .
Mn1 O4 2.200(5) .
Mn1 N3 2.209(5) .
F1 C1 1.339(7) .
F2 C1 1.360(8) .
F3 C1 1.300(8) .
F4 C5 1.343(8) .
F5 C5 1.299(9) .
F6 C5 1.325(10) .
F7 C6 1.333(10) .
F8 C6 1.312(9) .
F9 C6 1.324(8) .
F10 C10 1.315(9) .
F11 C10 1.337(8) .
F12 C10 1.329(8) .
O1 C2 1.255(7) .
O2 C4 1.256(7) .
O3 C7 1.233(9) .
O4 C9 1.248(8) .
O5 N1 1.300(6) .
O6 N2 1.270(6) .
O7 C21 1.375(7) .
O7 C24 1.430(7) .
N1 C17 1.340(7) .
N1 C13 1.478(8) .
N2 C17 1.351(8) .
N2 C15 1.505(9) .
N3 C29 1.339(7) .
N3 C28 1.340(7) .
C1 C2 1.515(9) .
C2 C3 1.403(8) .
C3 C4 1.363(9) .
C3 H3 0.9300 .
C4 C5 1.544(9) .
C6 C7 1.544(10) .
C7 C8 1.424(10) .
C8 C9 1.401(9) .
C8 H8 0.9300 .
C9 C10 1.544(10) .
C11 C13 1.470(10) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.576(10) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C15 1.527(9) .
C14 C15 1.489(10) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.588(10) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.448(8) .
C18 C23 1.402(8) 2_565
C18 C19 1.404(8) .
C19 C20 1.379(8) 2_565
C19 H19 0.9300 .
C20 C19 1.379(8) 2_565
C20 C21 1.411(8) .
C20 H20 0.9300 .
C21 C22 1.376(8) .
C22 C23 1.392(8) .
C22 H22 0.9300 .
C23 C18 1.402(8) 2_565
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.501(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.392(8) .
C25 C29 1.398(8) .
C26 C27 1.376(8) .
C26 H26 0.9300 .
C27 C28 1.382(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 H29 0.9300 .
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
O3 Mn1 O1 C2 28.4(7) . .
O5 Mn1 O1 C2 -116.8(5) . .
O2 Mn1 O1 C2 -28.8(5) . .
O4 Mn1 O1 C2 70.8(5) . .
N3 Mn1 O1 C2 162.3(5) . .
O3 Mn1 O2 C4 -129.8(6) . .
O5 Mn1 O2 C4 140.8(6) . .
O1 Mn1 O2 C4 29.2(5) . .
O4 Mn1 O2 C4 -49.4(6) . .
N3 Mn1 O2 C4 96.6(10) . .
O5 Mn1 O3 C7 164.9(6) . .
O2 Mn1 O3 C7 73.6(6) . .
O1 Mn1 O3 C7 17.0(8) . .
O4 Mn1 O3 C7 -25.2(6) . .
N3 Mn1 O3 C7 -115.3(6) . .
O3 Mn1 O4 C9 20.2(5) . .
O5 Mn1 O4 C9 68.6(9) . .
O2 Mn1 O4 C9 -62.9(5) . .
O1 Mn1 O4 C9 -142.9(5) . .
N3 Mn1 O4 C9 123.8(5) . .
O3 Mn1 O5 N1 -91.0(4) . .
O2 Mn1 O5 N1 -6.6(4) . .
O1 Mn1 O5 N1 74.9(5) . .
O4 Mn1 O5 N1 -138.6(7) . .
N3 Mn1 O5 N1 165.0(5) . .
Mn1 O5 N1 C17 -65.1(8) . .
Mn1 O5 N1 C13 121.7(6) . .
O3 Mn1 N3 C29 160.6(5) . .
O5 Mn1 N3 C29 -112.2(5) . .
O2 Mn1 N3 C29 -67.2(11) . .
O1 Mn1 N3 C29 -1.0(5) . .
O4 Mn1 N3 C29 79.1(5) . .
O3 Mn1 N3 C28 -18.6(5) . .
O5 Mn1 N3 C28 68.6(5) . .
O2 Mn1 N3 C28 113.6(9) . .
O1 Mn1 N3 C28 179.8(5) . .
O4 Mn1 N3 C28 -100.1(5) . .
Mn1 O1 C2 C3 21.0(10) . .
Mn1 O1 C2 C1 -154.0(5) . .
F3 C1 C2 O1 78.2(8) . .
F1 C1 C2 O1 -159.4(6) . .
F2 C1 C2 O1 -41.6(9) . .
F3 C1 C2 C3 -97.3(8) . .
F1 C1 C2 C3 25.2(10) . .
F2 C1 C2 C3 143.0(6) . .
O1 C2 C3 C4 0.8(12) . .
C1 C2 C3 C4 175.5(7) . .
Mn1 O2 C4 C3 -22.3(10) . .
Mn1 O2 C4 C5 158.1(5) . .
C2 C3 C4 O2 -0.1(12) . .
C2 C3 C4 C5 179.5(7) . .
O2 C4 C5 F5 54.5(10) . .
C3 C4 C5 F5 -125.2(8) . .
O2 C4 C5 F6 -67.8(9) . .
C3 C4 C5 F6 112.5(8) . .
O2 C4 C5 F4 174.8(7) . .
C3 C4 C5 F4 -4.9(11) . .
Mn1 O3 C7 C8 23.9(10) . .
Mn1 O3 C7 C6 -153.1(5) . .
F8 C6 C7 O3 -146.6(8) . .
F9 C6 C7 O3 93.1(9) . .
F7 C6 C7 O3 -25.8(10) . .
F8 C6 C7 C8 36.0(10) . .
F9 C6 C7 C8 -84.3(9) . .
F7 C6 C7 C8 156.7(7) . .
O3 C7 C8 C9 -5.3(11) . .
C6 C7 C8 C9 171.8(6) . .
Mn1 O4 C9 C8 -13.2(9) . .
Mn1 O4 C9 C10 166.2(4) . .
C7 C8 C9 O4 -0.2(11) . .
C7 C8 C9 C10 -179.5(6) . .
O4 C9 C10 F10 175.3(6) . .
C8 C9 C10 F10 -5.3(9) . .
O4 C9 C10 F12 -62.5(8) . .
C8 C9 C10 F12 116.9(7) . .
O4 C9 C10 F11 54.6(8) . .
C8 C9 C10 F11 -125.9(7) . .
O5 N1 C13 C11 -39.9(9) . .
C17 N1 C13 C11 146.1(7) . .
O5 N1 C13 C15 -166.7(6) . .
C17 N1 C13 C15 19.2(8) . .
O5 N1 C13 C12 79.3(8) . .
C17 N1 C13 C12 -94.7(7) . .
O6 N2 C15 C14 -38.6(10) . .
C17 N2 C15 C14 146.9(7) . .
O6 N2 C15 C13 -167.3(6) . .
C17 N2 C15 C13 18.2(8) . .
O6 N2 C15 C16 76.9(8) . .
C17 N2 C15 C16 -97.6(7) . .
C11 C13 C15 C14 94.2(10) . .
N1 C13 C15 C14 -143.1(7) . .
C12 C13 C15 C14 -32.9(10) . .
C11 C13 C15 N2 -143.4(7) . .
N1 C13 C15 N2 -20.7(7) . .
C12 C13 C15 N2 89.5(7) . .
C11 C13 C15 C16 -31.7(10) . .
N1 C13 C15 C16 90.9(7) . .
C12 C13 C15 C16 -158.8(6) . .
O5 N1 C17 N2 178.0(6) . .
C13 N1 C17 N2 -8.4(8) . .
O5 N1 C17 C18 -6.4(11) . .
C13 N1 C17 C18 167.2(6) . .
O6 N2 C17 N1 178.8(6) . .
C15 N2 C17 N1 -7.0(8) . .
O6 N2 C17 C18 3.3(11) . .
C15 N2 C17 C18 177.6(7) . .
N1 C17 C18 C23 148.0(7) . 2_565
N2 C17 C18 C23 -37.3(11) . 2_565
N1 C17 C18 C19 -35.5(11) . .
N2 C17 C18 C19 139.3(7) . .
C23 C18 C19 C20 1.2(11) 2_565 2_565
C17 C18 C19 C20 -175.5(7) . 2_565
C24 O7 C21 C22 4.4(10) . .
C24 O7 C21 C20 -176.9(6) . .
C19 C20 C21 O7 -178.6(6) 2_565 .
C19 C20 C21 C22 0.1(11) 2_565 .
O7 C21 C22 C23 175.5(6) . .
C20 C21 C22 C23 -3.1(11) . .
C21 C22 C23 C18 4.1(10) . 2_565
C21 O7 C24 C25 -178.2(6) . .
O7 C24 C25 C26 176.0(6) . .
O7 C24 C25 C29 -2.0(9) . .
C29 C25 C26 C27 -2.2(10) . .
C24 C25 C26 C27 179.7(6) . .
C25 C26 C27 C28 1.8(10) . .
C29 N3 C28 C27 -0.9(10) . .
Mn1 N3 C28 C27 178.3(5) . .
C26 C27 C28 N3 -0.2(10) . .
C28 N3 C29 C25 0.5(10) . .
Mn1 N3 C29 C25 -178.7(5) . .
C26 C25 C29 N3 1.0(10) . .
C24 C25 C29 N3 179.1(6) . .
