#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221871.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221871
loop_
_publ_author_name
'Lo, Kong Mun'
'Ng, Seik Weng'
_publ_section_title
;Diaqua(trifluoroacetato-κ²O,O')[2,4,6-tri-2-pyridyl-1,3,5-triazine-κ³N²,N¹,N⁶]manganese(II)
 trifluoroacetate
;
_journal_coeditor_code           XU2515
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m591
_journal_page_last               m592
_journal_paper_doi               10.1107/S1600536809015098
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn (C2 F3 O2) (C18 H12 N6) (H2 O)2] C2 F3 O2'
_chemical_formula_moiety         'C20 H16 F3 Mn N6 O4 +, C2 F3 O2 -'
_chemical_formula_sum            'C22 H16 F6 Mn N6 O6'
_chemical_formula_weight         629.35
_chemical_name_systematic
;
Diaqua(trifluoroacetato-κ²O,O')[2,4,6-tri-2-pyridyl-
1,3,5-triazine-κ³N²,N¹,N⁶]manganese(II)
trifluoroacetate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.1179(4)
_cell_length_b                   10.58810(10)
_cell_length_c                   32.9673(4)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.1
_cell_volume                     9675.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            58407
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Deep yellow'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Triangular block'
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         11090
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0378
_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)+(0.05P)²+10P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                8998
_reflns_number_total             11090
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2515.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221871
_cod_database_fobs_code          2221871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.720616(11) 0.77896(3) 0.571168(11) 0.01405(8) Uani d . 1 . .
Mn Mn2 0.543400(11) 0.73110(3) 0.683854(11) 0.01352(8) Uani d . 1 . .
F F1 0.81794(5) 1.08937(15) 0.54644(5) 0.0348(4) Uani d . 1 . .
F F2 0.85747(6) 1.05565(19) 0.61763(6) 0.0511(5) Uani d . 1 . .
F F3 0.86788(6) 0.93594(17) 0.57115(9) 0.0641(7) Uani d . 1 . .
F F4 0.42111(5) 1.04711(14) 0.64551(6) 0.0350(4) Uani d . 1 . .
F F5 0.38758(5) 0.89407(16) 0.66211(7) 0.0424(4) Uani d . 1 . .
F F6 0.43881(7) 1.0104(2) 0.71532(6) 0.0581(6) Uani d . 1 . .
F F7 0.85946(5) 0.81672(15) 0.66461(5) 0.0315(3) Uani d . 1 . .
F F8 0.91840(5) 0.90901(15) 0.71976(6) 0.0363(4) Uani d . 1 . .
F F9 0.88793(7) 0.74277(16) 0.73215(6) 0.0429(4) Uani d . 1 . .
F F10 0.39983(5) 0.82711(14) 0.57845(5) 0.0302(3) Uani d . 1 . .
F F11 0.34953(4) 0.88917(13) 0.51150(5) 0.0259(3) Uani d . 1 . .
F F12 0.40909(5) 0.76990(14) 0.52039(5) 0.0315(3) Uani d . 1 . .
O O1 0.76515(5) 0.96203(15) 0.58714(6) 0.0216(3) Uani d . 1 . .
O O2 0.79144(5) 0.80310(14) 0.56061(5) 0.0193(3) Uani d . 1 . .
O O3 0.46788(6) 0.75451(15) 0.68873(6) 0.0212(3) Uani d . 1 . .
O O4 0.50553(5) 0.92045(15) 0.67875(6) 0.0213(3) Uani d . 1 . .
O O5 0.80460(6) 0.87181(18) 0.71467(6) 0.0326(4) Uani d . 1 . .
O O6 0.85065(5) 1.04341(16) 0.72582(6) 0.0231(3) Uani d . 1 . .
O O7 0.47236(6) 0.96368(16) 0.56391(6) 0.0280(4) Uani d . 1 . .
O O8 0.40676(6) 1.08581(15) 0.53004(6) 0.0272(4) Uani d . 1 . .
O O1w 0.75416(6) 0.73125(15) 0.64126(5) 0.0212(3) Uani d D 1 . .
H H1w1 0.7709(9) 0.777(2) 0.6639(6) 0.032 Uiso d D 1 . .
H H1w2 0.7481(10) 0.6617(14) 0.6497(8) 0.032 Uiso d D 1 . .
O O2w 0.68227(5) 0.81939(16) 0.49969(5) 0.0208(3) Uani d D 1 . .
H H2w1 0.6866(9) 0.777(2) 0.4803(7) 0.031 Uiso d D 1 . .
H H2w2 0.6549(6) 0.854(2) 0.4869(8) 0.031 Uiso d D 1 . .
O O3w 0.51060(5) 0.75031(15) 0.61179(5) 0.0175(3) Uani d D 1 . .
H H3w1 0.5102(9) 0.6916(16) 0.5946(7) 0.026 Uiso d D 1 . .
H H3w2 0.4969(9) 0.8149(14) 0.5963(7) 0.026 Uiso d D 1 . .
O O4w 0.57517(6) 0.69922(16) 0.75559(5) 0.0210(3) Uani d D 1 . .
H H4w1 0.5613(9) 0.706(3) 0.7722(8) 0.032 Uiso d D 1 . .
H H4w2 0.5966(8) 0.643(2) 0.7662(8) 0.032 Uiso d D 1 . .
N N1 0.66473(6) 0.91189(16) 0.58210(6) 0.0144(3) Uani d . 1 . .
N N2 0.65646(6) 0.66536(16) 0.56512(6) 0.0137(3) Uani d . 1 . .
N N3 0.73037(6) 0.55813(17) 0.55953(6) 0.0155(4) Uani d . 1 . .
N N4 0.58257(6) 0.65776(17) 0.56871(6) 0.0146(3) Uani d . 1 . .
N N5 0.61673(6) 0.46946(17) 0.55619(6) 0.0140(3) Uani d . 1 . .
N N6 0.50663(6) 0.52889(17) 0.56389(6) 0.0151(3) Uani d . 1 . .
N N7 0.52455(6) 0.51015(16) 0.67239(6) 0.0143(3) Uani d . 1 . .
N N8 0.60343(6) 0.61949(16) 0.67885(6) 0.0132(3) Uani d . 1 . .
N N9 0.61090(6) 0.86374(17) 0.69854(6) 0.0144(3) Uani d . 1 . .
N N10 0.63562(6) 0.42548(16) 0.66984(6) 0.0136(3) Uani d . 1 . .
N N11 0.68154(6) 0.61471(16) 0.68407(6) 0.0143(3) Uani d . 1 . .
N N12 0.74802(6) 0.48710(17) 0.66792(6) 0.0153(3) Uani d . 1 . .
C C1 0.66939(8) 1.0355(2) 0.59036(8) 0.0183(4) Uani d . 1 . .
H H1 0.6980 1.0759 0.5934 0.022 Uiso calc R 1 . .
C C2 0.63460(8) 1.1087(2) 0.59474(8) 0.0194(4) Uani d . 1 . .
H H2 0.6393 1.1968 0.6003 0.023 Uiso calc R 1 . .
C C3 0.59305(8) 1.0504(2) 0.59078(8) 0.0200(4) Uani d . 1 . .
H H3 0.5686 1.0979 0.5935 0.024 Uiso calc R 1 . .
C C4 0.58779(8) 0.9217(2) 0.58278(8) 0.0183(4) Uani d . 1 . .
H H4 0.5598 0.8789 0.5801 0.022 Uiso calc R 1 . .
C C5 0.62422(7) 0.85697(19) 0.57883(7) 0.0142(4) Uani d . 1 . .
C C6 0.62073(7) 0.71916(19) 0.57034(7) 0.0140(4) Uani d . 1 . .
C C7 0.58187(7) 0.53387(19) 0.56043(7) 0.0137(4) Uani d . 1 . .
C C8 0.65341(7) 0.53987(19) 0.55900(7) 0.0135(4) Uani d . 1 . .
C C9 0.69506(7) 0.47888(19) 0.55673(7) 0.0138(4) Uani d . 1 . .
C C10 0.69771(7) 0.3489(2) 0.55397(7) 0.0168(4) Uani d . 1 . .
H H10 0.6718 0.2967 0.5515 0.020 Uiso calc R 1 . .
C C11 0.73901(8) 0.2963(2) 0.55483(8) 0.0193(4) Uani d . 1 . .
H H11 0.7421 0.2074 0.5532 0.023 Uiso calc R 1 . .
C C12 0.77551(8) 0.3763(2) 0.55805(8) 0.0203(4) Uani d . 1 . .
H H12 0.8043 0.3432 0.5590 0.024 Uiso calc R 1 . .
C C13 0.76949(8) 0.5061(2) 0.55991(8) 0.0191(4) Uani d . 1 . .
H H13 0.7946 0.5603 0.5615 0.023 Uiso calc R 1 . .
C C14 0.53838(7) 0.4630(2) 0.55499(7) 0.0139(4) Uani d . 1 . .
C C15 0.53145(7) 0.3379(2) 0.54099(7) 0.0158(4) Uani d . 1 . .
H H15 0.5544 0.2951 0.5345 0.019 Uiso calc R 1 . .
C C16 0.49008(8) 0.2768(2) 0.53669(8) 0.0187(4) Uani d . 1 . .
H H16 0.4845 0.1907 0.5277 0.022 Uiso calc R 1 . .
C C17 0.45715(7) 0.3436(2) 0.54574(7) 0.0187(4) Uani d . 1 . .
H H17 0.4285 0.3042 0.5430 0.022 Uiso calc R 1 . .
C C18 0.46683(7) 0.4691(2) 0.55888(7) 0.0175(4) Uani d . 1 . .
H H18 0.4439 0.5148 0.5646 0.021 Uiso calc R 1 . .
C C19 0.79370(7) 0.9131(2) 0.57507(7) 0.0164(4) Uani d . 1 . .
C C20 0.83500(8) 0.9986(2) 0.57766(9) 0.0236(5) Uani d . 1 . .
C C21 0.48447(8) 0.4574(2) 0.67002(8) 0.0186(4) Uani d . 1 . .
H H21 0.4615 0.5102 0.6732 0.022 Uiso calc R 1 . .
C C22 0.47493(8) 0.3288(2) 0.66318(8) 0.0210(5) Uani d . 1 . .
H H22 0.4459 0.2952 0.6616 0.025 Uiso calc R 1 . .
C C23 0.50798(8) 0.2504(2) 0.65867(8) 0.0199(4) Uani d . 1 . .
H H23 0.5022 0.1623 0.6540 0.024 Uiso calc R 1 . .
C C24 0.54979(7) 0.3040(2) 0.66123(7) 0.0167(4) Uani d . 1 . .
H H24 0.5734 0.2531 0.6583 0.020 Uiso calc R 1 . .
C C25 0.55664(7) 0.43257(19) 0.66811(7) 0.0132(4) Uani d . 1 . .
C C26 0.60103(7) 0.49493(19) 0.67221(7) 0.0129(4) Uani d . 1 . .
C C27 0.67488(7) 0.49040(19) 0.67577(7) 0.0133(4) Uani d . 1 . .
C C28 0.64464(7) 0.6745(2) 0.68549(7) 0.0131(4) Uani d . 1 . .
C C29 0.64930(7) 0.81058(19) 0.69692(7) 0.0136(4) Uani d . 1 . .
C C30 0.69187(7) 0.8752(2) 0.70704(7) 0.0159(4) Uani d . 1 . .
H H30 0.7179 0.8351 0.7046 0.019 Uiso calc R 1 . .
C C31 0.69508(8) 1.0001(2) 0.72074(7) 0.0175(4) Uani d . 1 . .
H H31 0.7238 1.0470 0.7286 0.021 Uiso calc R 1 . .
C C32 0.65594(8) 1.0557(2) 0.72280(8) 0.0189(4) Uani d . 1 . .
H H32 0.6574 1.1413 0.7321 0.023 Uiso calc R 1 . .
C C33 0.61434(8) 0.9848(2) 0.71115(7) 0.0174(4) Uani d . 1 . .
H H33 0.5874 1.0238 0.7122 0.021 Uiso calc R 1 . .
C C34 0.71538(7) 0.4187(2) 0.67460(7) 0.0139(4) Uani d . 1 . .
C C35 0.71950(7) 0.2897(2) 0.68192(8) 0.0176(4) Uani d . 1 . .
H H35 0.6954 0.2441 0.6859 0.021 Uiso calc R 1 . .
C C36 0.75962(8) 0.2279(2) 0.68334(8) 0.0211(5) Uani d . 1 . .
H H36 0.7635 0.1395 0.6885 0.025 Uiso calc R 1 . .
C C37 0.79361(8) 0.2975(2) 0.67704(8) 0.0194(4) Uani d . 1 . .
H H37 0.8215 0.2581 0.6781 0.023 Uiso calc R 1 . .
C C38 0.78620(7) 0.4264(2) 0.66917(7) 0.0176(4) Uani d . 1 . .
H H38 0.8095 0.4737 0.6644 0.021 Uiso calc R 1 . .
C C39 0.47129(7) 0.8693(2) 0.68149(7) 0.0166(4) Uani d . 1 . .
C C40 0.42931(8) 0.9569(2) 0.67623(9) 0.0248(5) Uani d . 1 . .
C C41 0.84017(8) 0.9311(2) 0.71703(7) 0.0200(5) Uani d . 1 . .
C C42 0.87668(8) 0.8495(2) 0.70825(7) 0.0188(4) Uani d . 1 . .
C C43 0.42845(8) 0.9852(2) 0.54474(8) 0.0195(4) Uani d . 1 . .
C C44 0.39639(7) 0.8680(2) 0.53872(8) 0.0184(4) Uani d . 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1w Mn1 O2w . . 175.89(6) ?
O1w Mn1 N2 . . 86.97(6) ?
O2w Mn1 N2 . . 88.92(6) ?
O1w Mn1 O1 . . 90.24(6) ?
O2w Mn1 O1 . . 93.43(6) ?
N2 Mn1 O1 . . 152.20(6) ?
O1w Mn1 N1 . . 90.44(6) ?
O2w Mn1 N1 . . 88.19(6) ?
N1 Mn1 N2 . . 69.67(6) yes
O1 Mn1 N1 . . 82.71(6) ?
O1w Mn1 O2 . . 98.86(6) ?
O2w Mn1 O2 . . 84.74(6) ?
N2 Mn1 O2 . . 151.37(6) ?
O1 Mn1 O2 . . 56.30(5) ?
N1 Mn1 O2 . . 137.72(6) ?
O1w Mn1 N3 . . 84.67(6) ?
O2w Mn1 N3 . . 93.79(6) ?
N1 Mn1 N3 . . 138.46(6) yes
N2 Mn1 N3 . . 68.89(6) yes
O1 Mn1 N3 . . 138.36(6) ?
O2 Mn1 N3 . . 83.67(6) ?
O3w Mn2 O4w . . 176.32(7) ?
O3w Mn2 N8 . . 87.81(6) ?
O4w Mn2 N8 . . 90.92(6) ?
O3w Mn2 O4 . . 82.22(6) ?
O4w Mn2 O4 . . 100.56(6) ?
N8 Mn2 O4 . . 149.21(6) ?
O3w Mn2 N9 . . 95.84(6) ?
O4w Mn2 N9 . . 86.93(6) ?
N7 Mn2 N8 . . 68.46(6) yes
N7 Mn2 N9 . . 137.33(6) yes
N8 Mn2 N9 . . 69.20(6) yes
O4 Mn2 N9 . . 82.87(6) ?
O3w Mn2 N7 . . 87.62(6) ?
O4w Mn2 N7 . . 88.70(6) ?
O4 Mn2 N7 . . 139.49(6) ?
O3w Mn2 O3 . . 94.37(6) ?
O4w Mn2 O3 . . 85.30(6) ?
N8 Mn2 O3 . . 154.58(6) ?
O4 Mn2 O3 . . 55.78(5) ?
N9 Mn2 O3 . . 135.41(6) ?
N7 Mn2 O3 . . 86.31(6) ?
C19 O1 Mn1 . . 91.12(13) ?
C19 O2 Mn1 . . 86.56(12) ?
C39 O3 Mn2 . . 85.32(12) ?
C39 O4 Mn2 . . 92.45(13) ?
Mn1 O1w H1w1 . . 129.2(17) ?
Mn1 O1w H1w2 . . 119.8(17) ?
H1w1 O1w H1w2 . . 110.4(16) ?
Mn1 O2w H2w1 . . 121.8(17) ?
Mn1 O2w H2w2 . . 124.5(17) ?
H2w1 O2w H2w2 . . 109.2(15) ?
Mn2 O3w H3w1 . . 122.4(16) ?
Mn2 O3w H3w2 . . 127.4(16) ?
H3w1 O3w H3w2 . . 110.1(15) ?
Mn2 O4w H4w1 . . 126.3(18) ?
Mn2 O4w H4w2 . . 116.9(17) ?
H4w1 O4w H4w2 . . 109.6(15) ?
C1 N1 C5 . . 116.85(18) ?
C1 N1 Mn1 . . 126.24(14) ?
C5 N1 Mn1 . . 116.90(13) ?
C6 N2 C8 . . 116.00(18) ?
C6 N2 Mn1 . . 121.20(14) ?
C8 N2 Mn1 . . 122.67(13) ?
C13 N3 C9 . . 117.09(18) ?
C13 N3 Mn1 . . 125.48(14) ?
C9 N3 Mn1 . . 117.11(13) ?
C6 N4 C7 . . 114.69(17) ?
C8 N5 C7 . . 114.63(18) ?
C18 N6 C14 . . 117.34(18) ?
C21 N7 C25 . . 117.08(18) ?
C21 N7 Mn2 . . 124.84(14) ?
C25 N7 Mn2 . . 118.08(13) ?
C26 N8 C28 . . 115.94(17) ?
C26 N8 Mn2 . . 122.56(13) ?
C28 N8 Mn2 . . 121.36(14) ?
C33 N9 C29 . . 117.85(18) ?
C33 N9 Mn2 . . 124.48(14) ?
C29 N9 Mn2 . . 117.52(14) ?
C26 N10 C27 . . 114.58(18) ?
C28 N11 C27 . . 114.76(17) ?
C38 N12 C34 . . 117.62(19) ?
N1 C1 C2 . . 123.4(2) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 118.7(2) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C4 C3 C2 . . 118.8(2) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C5 C4 C3 . . 118.4(2) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
N1 C5 C4 . . 123.83(19) ?
N1 C5 C6 . . 115.22(18) ?
C4 C5 C6 . . 120.96(18) ?
N2 C6 N4 . . 124.64(19) ?
N2 C6 C5 . . 116.96(18) ?
N4 C6 C5 . . 118.40(18) ?
N4 C7 N5 . . 125.51(19) ?
N4 C7 C14 . . 116.71(18) ?
N5 C7 C14 . . 117.78(18) ?
N5 C8 N2 . . 124.42(19) ?
N5 C8 C9 . . 119.68(18) ?
N2 C8 C9 . . 115.87(18) ?
N3 C9 C10 . . 123.41(19) ?
N3 C9 C8 . . 115.40(18) ?
C10 C9 C8 . . 121.13(18) ?
C9 C10 C11 . . 118.67(19) ?
C9 C10 H10 . . 120.7 ?
C11 C10 H10 . . 120.7 ?
C12 C11 C10 . . 118.4(2) ?
C12 C11 H11 . . 120.8 ?
C10 C11 H11 . . 120.8 ?
C11 C12 C13 . . 119.1(2) ?
C11 C12 H12 . . 120.4 ?
C13 C12 H12 . . 120.4 ?
N3 C13 C12 . . 123.3(2) ?
N3 C13 H13 . . 118.4 ?
C12 C13 H13 . . 118.4 ?
N6 C14 C15 . . 123.30(19) ?
N6 C14 C7 . . 115.48(18) ?
C15 C14 C7 . . 121.21(18) ?
C14 C15 C16 . . 118.39(19) ?
C14 C15 H15 . . 120.8 ?
C16 C15 H15 . . 120.8 ?
C17 C16 C15 . . 118.9(2) ?
C17 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
C16 C17 C18 . . 118.6(2) ?
C16 C17 H17 . . 120.7 ?
C18 C17 H17 . . 120.7 ?
N6 C18 C17 . . 123.5(2) ?
N6 C18 H18 . . 118.3 ?
C17 C18 H18 . . 118.3 ?
O1 C19 O2 . . 126.0(2) ?
O1 C19 C20 . . 115.96(19) ?
O2 C19 C20 . . 118.01(19) ?
F3 C20 F2 . . 107.1(2) ?
F3 C20 F1 . . 107.7(2) ?
F2 C20 F1 . . 106.6(2) ?
F3 C20 C19 . . 112.7(2) ?
F2 C20 C19 . . 111.9(2) ?
F1 C20 C19 . . 110.60(18) ?
N7 C21 C22 . . 122.9(2) ?
N7 C21 H21 . . 118.5 ?
C22 C21 H21 . . 118.5 ?
C23 C22 C21 . . 119.4(2) ?
C23 C22 H22 . . 120.3 ?
C21 C22 H22 . . 120.3 ?
C22 C23 C24 . . 118.1(2) ?
C22 C23 H23 . . 120.9 ?
C24 C23 H23 . . 120.9 ?
C25 C24 C23 . . 119.0(2) ?
C25 C24 H24 . . 120.5 ?
C23 C24 H24 . . 120.5 ?
N7 C25 C24 . . 123.45(19) ?
N7 C25 C26 . . 115.02(18) ?
C24 C25 C26 . . 121.51(18) ?
N8 C26 N10 . . 124.61(18) ?
N8 C26 C25 . . 115.88(17) ?
N10 C26 C25 . . 119.51(18) ?
N10 C27 N11 . . 125.50(18) ?
N10 C27 C34 . . 117.58(18) ?
N11 C27 C34 . . 116.89(17) ?
N11 C28 N8 . . 124.55(19) ?
N11 C28 C29 . . 119.10(18) ?
N8 C28 C29 . . 116.30(17) ?
N9 C29 C30 . . 123.49(19) ?
N9 C29 C28 . . 115.60(18) ?
C30 C29 C28 . . 120.85(18) ?
C31 C30 C29 . . 117.87(19) ?
C31 C30 H30 . . 121.1 ?
C29 C30 H30 . . 121.1 ?
C32 C31 C30 . . 119.18(19) ?
C32 C31 H31 . . 120.4 ?
C30 C31 H31 . . 120.4 ?
C31 C32 C33 . . 119.1(2) ?
C31 C32 H32 . . 120.4 ?
C33 C32 H32 . . 120.4 ?
N9 C33 C32 . . 122.46(19) ?
N9 C33 H33 . . 118.8 ?
C32 C33 H33 . . 118.8 ?
N12 C34 C35 . . 122.91(19) ?
N12 C34 C27 . . 116.23(18) ?
C35 C34 C27 . . 120.82(18) ?
C34 C35 C36 . . 118.7(2) ?
C34 C35 H35 . . 120.6 ?
C36 C35 H35 . . 120.6 ?
C37 C36 C35 . . 118.8(2) ?
C37 C36 H36 . . 120.6 ?
C35 C36 H36 . . 120.6 ?
C36 C37 C38 . . 118.6(2) ?
C36 C37 H37 . . 120.7 ?
C38 C37 H37 . . 120.7 ?
N12 C38 C37 . . 123.3(2) ?
N12 C38 H38 . . 118.3 ?
C37 C38 H38 . . 118.3 ?
O4 C39 O3 . . 126.2(2) ?
O4 C39 C40 . . 116.2(2) ?
O3 C39 C40 . . 117.59(19) ?
F6 C40 F4 . . 108.5(2) ?
F6 C40 F5 . . 107.8(2) ?
F4 C40 F5 . . 105.76(19) ?
F6 C40 C39 . . 110.3(2) ?
F4 C40 C39 . . 112.11(19) ?
F5 C40 C39 . . 112.1(2) ?
O6 C41 O5 . . 129.4(2) ?
O6 C41 C42 . . 116.24(19) ?
O5 C41 C42 . . 114.4(2) ?
F9 C42 F7 . . 106.66(19) ?
F9 C42 F8 . . 105.82(19) ?
F7 C42 F8 . . 106.99(18) ?
F9 C42 C41 . . 112.29(18) ?
F7 C42 C41 . . 112.10(18) ?
F8 C42 C41 . . 112.55(18) ?
O8 C43 O7 . . 129.6(2) ?
O8 C43 C44 . . 115.82(19) ?
O7 C43 C44 . . 114.54(19) ?
F10 C44 F11 . . 106.79(17) ?
F10 C44 F12 . . 106.31(18) ?
F11 C44 F12 . . 106.29(18) ?
F10 C44 C43 . . 111.95(18) ?
F11 C44 C43 . . 113.18(18) ?
F12 C44 C43 . . 111.86(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 2.301(2) yes
Mn1 O2 . 2.396(2) yes
Mn1 O1w . 2.119(2) yes
Mn1 O2w . 2.146(2) yes
Mn1 N1 . 2.389(2) yes
Mn1 N2 . 2.261(2) yes
Mn1 N3 . 2.411(2) yes
Mn2 O3 . 2.440(2) yes
Mn2 O4 . 2.293(2) yes
Mn2 O3w . 2.127(2) yes
Mn2 O4w . 2.135(2) yes
Mn2 N7 . 2.400(2) yes
Mn2 N8 . 2.279(2) yes
Mn2 N9 . 2.386(2) yes
F1 C20 . 1.330(3) ?
F2 C20 . 1.324(3) ?
F3 C20 . 1.316(3) ?
F4 C40 . 1.330(3) ?
F5 C40 . 1.340(3) ?
F6 C40 . 1.312(3) ?
F7 C42 . 1.333(3) ?
F8 C42 . 1.334(3) ?
F9 C42 . 1.330(3) ?
F10 C44 . 1.337(3) ?
F11 C44 . 1.339(2) ?
F12 C44 . 1.348(3) ?
O1 C19 . 1.240(3) ?
O2 C19 . 1.248(3) ?
O3 C39 . 1.252(3) ?
O4 C39 . 1.235(3) ?
O5 C41 . 1.244(3) ?
O6 C41 . 1.232(3) ?
O7 C43 . 1.238(3) ?
O8 C43 . 1.236(3) ?
O1w H1w1 . 0.84(3) ?
O1w H1w2 . 0.84(3) ?
O2w H2w1 . 0.84(3) ?
O2w H2w2 . 0.84(3) ?
O3w H3w1 . 0.84(3) ?
O3w H3w2 . 0.84(3) ?
O4w H4w1 . 0.84(3) ?
O4w H4w2 . 0.84(3) ?
N1 C1 . 1.332(3) ?
N1 C5 . 1.347(3) ?
N2 C6 . 1.328(3) ?
N2 C8 . 1.341(3) ?
N3 C13 . 1.331(3) ?
N3 C9 . 1.352(3) ?
N4 C6 . 1.333(3) ?
N4 C7 . 1.338(3) ?
N5 C8 . 1.331(3) ?
N5 C7 . 1.341(3) ?
N6 C18 . 1.333(3) ?
N6 C14 . 1.346(3) ?
N7 C21 . 1.336(3) ?
N7 C25 . 1.349(3) ?
N8 C26 . 1.333(3) ?
N8 C28 . 1.333(3) ?
N9 C33 . 1.336(3) ?
N9 C29 . 1.344(3) ?
N10 C26 . 1.335(3) ?
N10 C27 . 1.337(3) ?
N11 C28 . 1.330(3) ?
N11 C27 . 1.341(3) ?
N12 C38 . 1.335(3) ?
N12 C34 . 1.345(3) ?
C1 C2 . 1.391(3) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.384(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.383(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.380(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.480(3) ?
C7 C14 . 1.485(3) ?
C8 C9 . 1.480(3) ?
C9 C10 . 1.384(3) ?
C10 C11 . 1.389(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.382(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.392(3) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 C15 . 1.386(3) ?
C15 C16 . 1.389(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.384(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.388(3) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.542(3) ?
C21 C22 . 1.390(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.381(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.387(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.380(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.481(3) ?
C27 C34 . 1.486(3) ?
C28 C29 . 1.479(3) ?
C29 C30 . 1.390(3) ?
C30 C31 . 1.387(3) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.382(3) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.391(3) ?
C32 H32 . 0.9500 ?
C33 H33 . 0.9500 ?
C34 C35 . 1.384(3) ?
C35 C36 . 1.391(3) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.380(3) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.388(3) ?
C37 H37 . 0.9500 ?
C38 H38 . 0.9500 ?
C39 C40 . 1.546(3) ?
C41 C42 . 1.556(3) ?
C43 C44 . 1.548(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H1w1 O5 . 0.84(3) 1.82(3) 2.661(2) 176(3) yes
O1w H1w2 N12 . 0.84(3) 1.94(3) 2.765(2) 166(3) yes
O2w H2w1 O2 7_666 0.84(3) 1.96(3) 2.789(2) 169(3) yes
O2w H2w2 O8 5_676 0.84(3) 1.85(3) 2.679(2) 167(3) yes
O3w H3w1 N6 . 0.84(3) 1.98(3) 2.798(2) 167(2) yes
O3w H3w2 O7 . 0.84(3) 1.86(3) 2.703(2) 175(3) yes
O4w H4w1 O3 2_656 0.84(3) 1.95(3) 2.782(2) 170(3) yes
O4w H4w2 O6 4_646 0.84(3) 1.87(3) 2.672(2) 160(2) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1w Mn1 O1 C19 . . . . 100.41(13) ?
O2w Mn1 O1 C19 . . . . -81.45(13) ?
N2 Mn1 O1 C19 . . . . -175.64(14) ?
N1 Mn1 O1 C19 . . . . -169.19(13) ?
O2 Mn1 O1 C19 . . . . -0.09(12) ?
N3 Mn1 O1 C19 . . . . 18.16(17) ?
O1w Mn1 O2 C19 . . . . -84.24(13) ?
O2w Mn1 O2 C19 . . . . 97.77(13) ?
N2 Mn1 O2 C19 . . . . 175.76(13) ?
O1 Mn1 O2 C19 . . . . 0.09(12) ?
N1 Mn1 O2 C19 . . . . 16.29(16) ?
N3 Mn1 O2 C19 . . . . -167.82(13) ?
O3w Mn2 O3 C39 . . . . -74.81(13) ?
O4w Mn2 O3 C39 . . . . 108.87(13) ?
N8 Mn2 O3 C39 . . . . -168.92(14) ?
O4 Mn2 O3 C39 . . . . 2.71(12) ?
N9 Mn2 O3 C39 . . . . 28.07(16) ?
N7 Mn2 O3 C39 . . . . -162.13(13) ?
O3w Mn2 O4 C39 . . . . 97.98(13) ?
O4w Mn2 O4 C39 . . . . -79.58(13) ?
N8 Mn2 O4 C39 . . . . 170.25(13) ?
N9 Mn2 O4 C39 . . . . -165.10(13) ?
N7 Mn2 O4 C39 . . . . 20.95(17) ?
O3 Mn2 O4 C39 . . . . -2.74(12) ?
O1w Mn1 N1 C1 . . . . 93.77(18) ?
O2w Mn1 N1 C1 . . . . -90.11(18) ?
N2 Mn1 N1 C1 . . . . -179.62(19) ?
O1 Mn1 N1 C1 . . . . 3.58(17) ?
O2 Mn1 N1 C1 . . . . -9.9(2) ?
N3 Mn1 N1 C1 . . . . 176.22(16) ?
O1w Mn1 N1 C5 . . . . -87.45(15) ?
O2w Mn1 N1 C5 . . . . 88.67(15) ?
N2 Mn1 N1 C5 . . . . -0.85(14) ?
O1 Mn1 N1 C5 . . . . -177.64(15) ?
O2 Mn1 N1 C5 . . . . 168.83(13) ?
N3 Mn1 N1 C5 . . . . -5.01(19) ?
O1w Mn1 N2 C6 . . . . 91.00(16) ?
O2w Mn1 N2 C6 . . . . -89.06(16) ?
O1 Mn1 N2 C6 . . . . 6.2(2) ?
N1 Mn1 N2 C6 . . . . -0.59(15) ?
O2 Mn1 N2 C6 . . . . -166.02(14) ?
N3 Mn1 N2 C6 . . . . 176.46(17) ?
O1w Mn1 N2 C8 . . . . -84.72(16) ?
O2w Mn1 N2 C8 . . . . 95.22(16) ?
O1 Mn1 N2 C8 . . . . -169.47(14) ?
N1 Mn1 N2 C8 . . . . -176.31(17) ?
O2 Mn1 N2 C8 . . . . 18.3(2) ?
N3 Mn1 N2 C8 . . . . 0.74(15) ?
O1w Mn1 N3 C13 . . . . -86.45(18) ?
O2w Mn1 N3 C13 . . . . 97.38(18) ?
N2 Mn1 N3 C13 . . . . -175.25(19) ?
O1 Mn1 N3 C13 . . . . -2.1(2) ?
N1 Mn1 N3 C13 . . . . -171.07(16) ?
O2 Mn1 N3 C13 . . . . 13.10(17) ?
C19 Mn1 N3 C13 . . . . 6.95(19) ?
O1w Mn1 N3 C9 . . . . 86.84(15) ?
O2w Mn1 N3 C9 . . . . -89.33(15) ?
N2 Mn1 N3 C9 . . . . -1.96(14) ?
O1 Mn1 N3 C9 . . . . 171.19(13) ?
N1 Mn1 N3 C9 . . . . 2.22(19) ?
O2 Mn1 N3 C9 . . . . -173.61(15) ?
C19 Mn1 N3 C9 . . . . -179.75(14) ?
O3w Mn2 N7 C21 . . . . -92.60(17) ?
O4w Mn2 N7 C21 . . . . 87.32(17) ?
N8 Mn2 N7 C21 . . . . 178.82(19) ?
O4 Mn2 N7 C21 . . . . -17.5(2) ?
N9 Mn2 N7 C21 . . . . 171.37(15) ?
O3 Mn2 N7 C21 . . . . 1.95(17) ?
O3w Mn2 N7 C25 . . . . 87.61(15) ?
O4w Mn2 N7 C25 . . . . -92.48(15) ?
N8 Mn2 N7 C25 . . . . -0.98(14) ?
O4 Mn2 N7 C25 . . . . 162.70(13) ?
N9 Mn2 N7 C25 . . . . -8.42(19) ?
O3 Mn2 N7 C25 . . . . -177.85(15) ?
O3w Mn2 N8 C26 . . . . -87.89(16) ?
O4w Mn2 N8 C26 . . . . 88.65(16) ?
O4 Mn2 N8 C26 . . . . -158.70(14) ?
N9 Mn2 N8 C26 . . . . 175.02(17) ?
N7 Mn2 N8 C26 . . . . 0.41(15) ?
O3 Mn2 N8 C26 . . . . 7.7(2) ?
O3w Mn2 N8 C28 . . . . 96.66(16) ?
O4w Mn2 N8 C28 . . . . -86.80(16) ?
O4 Mn2 N8 C28 . . . . 25.8(2) ?
N9 Mn2 N8 C28 . . . . -0.43(15) ?
N7 Mn2 N8 C28 . . . . -175.04(17) ?
O3 Mn2 N8 C28 . . . . -167.76(14) ?
O3w Mn2 N9 C33 . . . . 98.99(17) ?
O4w Mn2 N9 C33 . . . . -83.44(17) ?
N8 Mn2 N9 C33 . . . . -175.60(18) ?
O4 Mn2 N9 C33 . . . . 17.61(17) ?
N7 Mn2 N9 C33 . . . . -168.19(15) ?
O3 Mn2 N9 C33 . . . . -3.3(2) ?
O3w Mn2 N9 C29 . . . . -85.62(15) ?
O4w Mn2 N9 C29 . . . . 91.94(15) ?
N8 Mn2 N9 C29 . . . . -0.21(14) ?
O4 Mn2 N9 C29 . . . . -167.00(15) ?
N7 Mn2 N9 C29 . . . . 7.20(19) ?
O3 Mn2 N9 C29 . . . . 172.08(13) ?
C5 N1 C1 C2 . . . . -1.3(3) ?
Mn1 N1 C1 C2 . . . . 177.52(16) ?
N1 C1 C2 C3 . . . . 0.6(3) ?
C1 C2 C3 C4 . . . . 0.2(3) ?
C2 C3 C4 C5 . . . . -0.3(3) ?
C1 N1 C5 C4 . . . . 1.1(3) ?
Mn1 N1 C5 C4 . . . . -177.78(16) ?
C1 N1 C5 C6 . . . . -179.11(18) ?
Mn1 N1 C5 C6 . . . . 2.0(2) ?
C3 C4 C5 N1 . . . . -0.3(3) ?
C3 C4 C5 C6 . . . . 179.9(2) ?
C8 N2 C6 N4 . . . . -1.8(3) ?
Mn1 N2 C6 N4 . . . . -177.75(15) ?
C8 N2 C6 C5 . . . . 177.83(18) ?
Mn1 N2 C6 C5 . . . . 1.8(2) ?
C7 N4 C6 N2 . . . . -1.1(3) ?
C7 N4 C6 C5 . . . . 179.33(18) ?
N1 C5 C6 N2 . . . . -2.5(3) ?
C4 C5 C6 N2 . . . . 177.27(19) ?
N1 C5 C6 N4 . . . . 177.10(18) ?
C4 C5 C6 N4 . . . . -3.1(3) ?
C6 N4 C7 N5 . . . . 3.5(3) ?
C6 N4 C7 C14 . . . . -175.73(17) ?
C8 N5 C7 N4 . . . . -2.7(3) ?
C8 N5 C7 C14 . . . . 176.52(17) ?
C7 N5 C8 N2 . . . . -0.6(3) ?
C7 N5 C8 C9 . . . . 177.49(18) ?
C6 N2 C8 N5 . . . . 2.7(3) ?
Mn1 N2 C8 N5 . . . . 178.60(15) ?
C6 N2 C8 C9 . . . . -175.49(17) ?
Mn1 N2 C8 C9 . . . . 0.4(2) ?
C13 N3 C9 C10 . . . . -0.5(3) ?
Mn1 N3 C9 C10 . . . . -174.35(16) ?
C13 N3 C9 C8 . . . . 176.72(18) ?
Mn1 N3 C9 C8 . . . . 2.9(2) ?
N5 C8 C9 N3 . . . . 179.52(18) ?
N2 C8 C9 N3 . . . . -2.2(3) ?
N5 C8 C9 C10 . . . . -3.2(3) ?
N2 C8 C9 C10 . . . . 175.05(19) ?
N3 C9 C10 C11 . . . . 1.1(3) ?
C8 C9 C10 C11 . . . . -175.97(19) ?
C9 C10 C11 C12 . . . . -0.5(3) ?
C10 C11 C12 C13 . . . . -0.5(3) ?
C9 N3 C13 C12 . . . . -0.7(3) ?
Mn1 N3 C13 C12 . . . . 172.63(17) ?
C11 C12 C13 N3 . . . . 1.2(4) ?
C18 N6 C14 C15 . . . . 0.1(3) ?
C18 N6 C14 C7 . . . . 179.21(18) ?
N4 C7 C14 N6 . . . . -6.9(3) ?
N5 C7 C14 N6 . . . . 173.81(18) ?
N4 C7 C14 C15 . . . . 172.19(19) ?
N5 C7 C14 C15 . . . . -7.1(3) ?
N6 C14 C15 C16 . . . . -1.2(3) ?
C7 C14 C15 C16 . . . . 179.82(19) ?
C14 C15 C16 C17 . . . . 1.1(3) ?
C15 C16 C17 C18 . . . . -0.1(3) ?
C14 N6 C18 C17 . . . . 0.9(3) ?
C16 C17 C18 N6 . . . . -0.9(3) ?
Mn1 O1 C19 O2 . . . . 0.2(2) ?
Mn1 O1 C19 C20 . . . . 179.06(17) ?
Mn1 O2 C19 O1 . . . . -0.2(2) ?
Mn1 O2 C19 C20 . . . . -179.03(18) ?
O1 C19 C20 F3 . . . . 170.2(2) ?
O2 C19 C20 F3 . . . . -10.8(3) ?
O1 C19 C20 F2 . . . . 49.5(3) ?
O2 C19 C20 F2 . . . . -131.5(2) ?
O1 C19 C20 F1 . . . . -69.1(3) ?
O2 C19 C20 F1 . . . . 109.8(2) ?
C25 N7 C21 C22 . . . . -0.4(3) ?
Mn2 N7 C21 C22 . . . . 179.78(17) ?
N7 C21 C22 C23 . . . . 0.2(4) ?
C21 C22 C23 C24 . . . . 0.0(3) ?
C22 C23 C24 C25 . . . . 0.0(3) ?
C21 N7 C25 C24 . . . . 0.4(3) ?
Mn2 N7 C25 C24 . . . . -179.75(16) ?
C21 N7 C25 C26 . . . . -178.43(18) ?
Mn2 N7 C25 C26 . . . . 1.4(2) ?
C23 C24 C25 N7 . . . . -0.2(3) ?
C23 C24 C25 C26 . . . . 178.58(19) ?
C28 N8 C26 N10 . . . . -3.1(3) ?
Mn2 N8 C26 N10 . . . . -178.80(15) ?
C28 N8 C26 C25 . . . . 175.82(17) ?
Mn2 N8 C26 C25 . . . . 0.1(2) ?
C27 N10 C26 N8 . . . . 1.5(3) ?
C27 N10 C26 C25 . . . . -177.44(18) ?
N7 C25 C26 N8 . . . . -1.0(3) ?
C24 C25 C26 N8 . . . . -179.91(19) ?
N7 C25 C26 N10 . . . . 177.98(18) ?
C24 C25 C26 N10 . . . . -0.9(3) ?
C26 N10 C27 N11 . . . . 0.8(3) ?
C26 N10 C27 C34 . . . . 178.67(17) ?
C28 N11 C27 N10 . . . . -1.1(3) ?
C28 N11 C27 C34 . . . . -179.02(17) ?
C27 N11 C28 N8 . . . . -0.8(3) ?
C27 N11 C28 C29 . . . . 176.68(18) ?
C26 N8 C28 N11 . . . . 2.7(3) ?
Mn2 N8 C28 N11 . . . . 178.47(15) ?
C26 N8 C28 C29 . . . . -174.77(17) ?
Mn2 N8 C28 C29 . . . . 1.0(2) ?
C33 N9 C29 C30 . . . . -0.9(3) ?
Mn2 N9 C29 C30 . . . . -176.60(16) ?
C33 N9 C29 C28 . . . . 176.44(18) ?
Mn2 N9 C29 C28 . . . . 0.7(2) ?
N11 C28 C29 N9 . . . . -178.75(18) ?
N8 C28 C29 N9 . . . . -1.1(3) ?
N11 C28 C29 C30 . . . . -1.3(3) ?
N8 C28 C29 C30 . . . . 176.31(19) ?
N9 C29 C30 C31 . . . . 1.9(3) ?
C28 C29 C30 C31 . . . . -175.32(19) ?
C29 C30 C31 C32 . . . . -1.4(3) ?
C30 C31 C32 C33 . . . . 0.1(3) ?
C29 N9 C33 C32 . . . . -0.5(3) ?
Mn2 N9 C33 C32 . . . . 174.84(16) ?
C31 C32 C33 N9 . . . . 0.9(3) ?
C38 N12 C34 C35 . . . . -1.0(3) ?
C38 N12 C34 C27 . . . . 176.44(18) ?
N10 C27 C34 N12 . . . . 162.14(18) ?
N11 C27 C34 N12 . . . . -19.8(3) ?
N10 C27 C34 C35 . . . . -20.4(3) ?
N11 C27 C34 C35 . . . . 157.7(2) ?
N12 C34 C35 C36 . . . . 1.3(3) ?
C27 C34 C35 C36 . . . . -176.0(2) ?
C34 C35 C36 C37 . . . . -0.5(3) ?
C35 C36 C37 C38 . . . . -0.5(3) ?
C34 N12 C38 C37 . . . . -0.1(3) ?
C36 C37 C38 N12 . . . . 0.8(3) ?
Mn2 O4 C39 O3 . . . . 5.5(2) ?
Mn2 O4 C39 C40 . . . . -175.65(17) ?
Mn2 O3 C39 O4 . . . . -5.2(2) ?
Mn2 O3 C39 C40 . . . . 175.99(18) ?
O4 C39 C40 F6 . . . . -84.0(3) ?
O3 C39 C40 F6 . . . . 94.9(3) ?
O4 C39 C40 F4 . . . . 37.0(3) ?
O3 C39 C40 F4 . . . . -144.0(2) ?
O4 C39 C40 F5 . . . . 155.8(2) ?
O3 C39 C40 F5 . . . . -25.2(3) ?
O6 C41 C42 F9 . . . . 130.8(2) ?
O5 C41 C42 F9 . . . . -48.3(3) ?
O6 C41 C42 F7 . . . . -109.1(2) ?
O5 C41 C42 F7 . . . . 71.8(3) ?
O6 C41 C42 F8 . . . . 11.5(3) ?
O5 C41 C42 F8 . . . . -167.6(2) ?
O8 C43 C44 F10 . . . . -110.1(2) ?
O7 C43 C44 F10 . . . . 69.7(3) ?
O8 C43 C44 F11 . . . . 10.7(3) ?
O7 C43 C44 F11 . . . . -169.6(2) ?
O8 C43 C44 F12 . . . . 130.7(2) ?
O7 C43 C44 F12 . . . . -49.5(3) ?
