#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025116.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_7025116
loop_
_publ_author_name
'Madhu, Vedichi'
'Ekambaram, Balaraman'
'Shimon, Linda J. W.'
'Diskin, Yael'
'Leitus, Gregory'
'Neumann, Ronny'
_publ_section_title
;
 Structural diversity in manganese, iron and cobalt complexes of the
 ditopic 1,2-bis(2,2'-bipyridyl-6-yl)ethyne ligand and observation of
 epoxidation and catalase activity of manganese compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7266
_journal_page_last               7275
_journal_paper_doi               10.1039/b925129d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C32 H35 Mn2 N6 O7, C3 H7 N O, F6 P'
_chemical_formula_sum            'C35 H42 F6 Mn2 N7 O8 P'
_chemical_formula_weight         943.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 95.7040(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.94680(10)
_cell_length_b                   20.3942(2)
_cell_length_c                   12.6593(3)
_cell_measurement_reflns_used    10551
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.55
_cell_volume                     2041.52(6)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package Bruker-Nonius'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altmore et al, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa 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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17465
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+1.8822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                3920
_reflns_number_total             4806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925129d.txt
_cod_data_source_block           n185
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P2yb
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7025116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.74596(5) 0.167852(18) 0.58636(3) 0.04384(15) Uani 1 1 d . . .
N1 N 0.8074(3) 0.05999(10) 0.59776(16) 0.0397(5) Uani 1 1 d . A .
N2 N 0.6391(3) 0.12107(11) 0.4342(2) 0.0477(5) Uani 1 1 d . . .
C1 C 0.9015(4) 0.03302(13) 0.6791(2) 0.0459(6) Uani 1 1 d . . .
H1 H 0.9380 0.0599 0.7382 0.055 Uiso 1 1 calc R A .
C2 C 0.9488(4) -0.03228(14) 0.6819(2) 0.0479(6) Uani 1 1 d . A .
H2 H 1.0183 -0.0496 0.7407 0.057 Uiso 1 1 calc R . .
C3 C 0.8925(4) -0.07135(13) 0.5970(2) 0.0484(6) Uani 1 1 d . . .
H3 H 0.9228 -0.1164 0.5963 0.058 Uiso 1 1 calc R A .
C4 C 0.7913(4) -0.04446(12) 0.5130(2) 0.0446(6) Uani 1 1 d . A .
H4 H 0.7494 -0.0710 0.4545 0.053 Uiso 1 1 calc R . .
C5 C 0.7516(3) 0.02192(11) 0.51488(19) 0.0375(5) Uani 1 1 d . . .
C6 C 0.6503(3) 0.05548(12) 0.4254(2) 0.0410(5) Uani 1 1 d . . .
C7 C 0.5751(4) 0.02253(17) 0.3382(2) 0.0556(7) Uani 1 1 d . . .
H7 H 0.5823 -0.0238 0.3331 0.067 Uiso 1 1 calc R A .
C8 C 0.4885(5) 0.0592(3) 0.2579(3) 0.0838(13) Uani 1 1 d . A .
H8 H 0.4334 0.0379 0.1973 0.101 Uiso 1 1 calc R . .
C9 C 0.4825(5) 0.1261(3) 0.2661(4) 0.1019(18) Uani 1 1 d . . .
H9 H 0.4257 0.1515 0.2107 0.122 Uiso 1 1 calc R A .
C10 C 0.5595(4) 0.15593(18) 0.3553(4) 0.0793(13) Uani 1 1 d . . .
C11 C 0.5794(5) 0.2335(2) 0.4042(3) 0.0326(12) Uani 0.50 1 d P . -1
C12 C 0.5408(6) 0.2790(2) 0.3277(4) 0.0353(9) Uani 0.50 1 d P . -1
H12 H 0.5027 0.2500 0.2557 0.040(10) Uiso 1 2 d SR . -1
O1 O 0.6291(3) 0.2500 0.50492(16) 0.0341(5) Uani 1 2 d S . .
O2 O 0.9830(2) 0.19564(9) 0.53419(17) 0.0499(5) Uani 1 1 d . A .
C13 C 1.0502(4) 0.2500 0.5233(3) 0.0365(7) Uani 1 2 d S . .
C14 C 1.2289(5) 0.2500 0.4945(5) 0.0658(13) Uani 1 2 d S A .
H14A H 1.2737 0.2948 0.4989 0.099 Uiso 0.50 1 calc PR . .
H14B H 1.2312 0.2335 0.4219 0.099 Uiso 0.50 1 calc PR . .
H14C H 1.2986 0.2217 0.5438 0.099 Uiso 0.50 1 calc PR . .
O3A O 0.8630(18) 0.1965(2) 0.7425(3) 0.051(2) Uani 0.65(4) 1 d P A 3
O3B O 0.800(4) 0.1972(5) 0.7399(8) 0.065(3) Uiso 0.35(4) 1 d P A 4
C15 C 0.8571(5) 0.2500 0.7869(3) 0.0454(8) Uani 1 2 d S . .
C16 C 0.8861(7) 0.2500 0.9058(4) 0.0874(19) Uani 1 2 d S A .
H16A H 0.7835 0.2651 0.9354 0.131 Uiso 0.50 1 calc PR . .
H16B H 0.9802 0.2794 0.9287 0.131 Uiso 0.50 1 calc PR . .
H16C H 0.9135 0.2055 0.9309 0.131 Uiso 0.50 1 calc PR . .
O4 O 0.5170(3) 0.14515(11) 0.67332(19) 0.0636(6) Uani 1 1 d . A .
N3 N 0.4250(3) 0.13265(14) 0.8356(2) 0.0584(7) Uani 1 1 d . . .
C17A C 0.5466(4) 0.13236(17) 0.7735(3) 0.0470(9) Uani 0.785(5) 1 d P A 1
H17A H 0.661(5) 0.117(2) 0.804(3) 0.054(11) Uiso 0.785(5) 1 d P A 1
C18A C 0.4635(6) 0.1123(3) 0.9500(3) 0.0687(13) Uani 0.785(5) 1 d P A 1
H18A H 0.3890 0.0760 0.9657 0.103 Uiso 0.785(5) 1 calc PR A 1
H18B H 0.4450 0.1495 0.9964 0.103 Uiso 0.785(5) 1 calc PR A 1
H18C H 0.5817 0.0981 0.9622 0.103 Uiso 0.785(5) 1 calc PR A 1
C19A C 0.2529(5) 0.1479(3) 0.8011(4) 0.0828(16) Uani 0.785(5) 1 d P A 1
H19A H 0.2432 0.1602 0.7259 0.124 Uiso 0.785(5) 1 calc PR A 1
H19B H 0.2155 0.1846 0.8431 0.124 Uiso 0.785(5) 1 calc PR A 1
H19C H 0.1819 0.1095 0.8107 0.124 Uiso 0.785(5) 1 calc PR A 1
C17B C 0.4015(19) 0.1603(7) 0.7171(12) 0.055(4) Uani 0.215(5) 1 d P A 2
H17B H 0.3076 0.1852 0.6871 0.066 Uiso 0.215(5) 1 calc PR A 2
C18B C 0.540(3) 0.0950(10) 0.8644(15) 0.082(4) Uani 0.215(5) 1 d P A 2
H18D H 0.4962 0.0502 0.8661 0.122 Uiso 0.215(5) 1 calc PR A 2
H18E H 0.5901 0.1075 0.9354 0.122 Uiso 0.215(5) 1 calc PR A 2
H18F H 0.6269 0.0972 0.8145 0.122 Uiso 0.215(5) 1 calc PR A 2
C19B C 0.308(3) 0.1713(10) 0.8949(15) 0.082(4) Uani 0.215(5) 1 d P A 2
H19D H 0.2287 0.1416 0.9257 0.122 Uiso 0.215(5) 1 calc PR A 2
H19E H 0.2441 0.2020 0.8465 0.122 Uiso 0.215(5) 1 calc PR A 2
H19F H 0.3723 0.1958 0.9518 0.122 Uiso 0.215(5) 1 calc PR A 2
P1 P 0.0000 0.0000 1.0000 0.0506(3) Uani 1 2 d S . .
F1 F 0.1349(2) -0.00894(13) 0.91622(14) 0.0773(6) Uani 1 1 d . . .
F2 F 0.1374(3) 0.03736(14) 1.07701(15) 0.0917(8) Uani 1 1 d . . .
F3 F -0.0567(4) 0.06689(13) 0.94405(19) 0.1006(8) Uani 1 1 d . . .
O5 O 0.2690(4) 0.2500 0.1036(3) 0.0712(10) Uani 1 2 d SD . .
C20 C 0.1468(7) 0.2896(3) 0.1197(4) 0.0535(13) Uani 0.50 1 d PD B -1
H20 H 0.1193 0.3301 0.1058 0.050(17) Uiso 0.50 1 d PR B -1
N4 N 0.0117(8) 0.2685(3) 0.1655(5) 0.0556(16) Uani 0.50 1 d P B -1
C21 C -0.1308(10) 0.3120(4) 0.1785(7) 0.0686(18) Uani 0.50 1 d P B -1
H21A H -0.2158 0.3072 0.1173 0.103 Uiso 0.50 1 calc PR B -1
H21B H -0.0911 0.3575 0.1831 0.103 Uiso 0.50 1 calc PR B -1
H21C H -0.1811 0.3004 0.2436 0.103 Uiso 0.50 1 calc PR B -1
C22 C -0.0039(14) 0.2016(5) 0.1967(9) 0.086(3) Uani 0.50 1 d P B -1
H22A H 0.1077 0.1808 0.2030 0.129 Uiso 0.50 1 calc PR B -1
H22B H -0.0793 0.1785 0.1431 0.129 Uiso 0.50 1 calc PR B -1
H22C H -0.0510 0.1998 0.2653 0.129 Uiso 0.50 1 calc PR B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
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
O3B Mn1 O2 96.3(8) . .
O3B Mn1 O1 105.7(4) . .
O2 Mn1 O1 89.85(8) . .
O3B Mn1 O3A 13.1(5) . .
O2 Mn1 O3A 84.2(3) . .
O1 Mn1 O3A 110.74(19) . .
O3B Mn1 N2 166.2(7) . .
O2 Mn1 N2 96.78(8) . .
O1 Mn1 N2 79.00(7) . .
O3A Mn1 N2 170.24(18) . .
O3B Mn1 N1 101.6(3) . .
O2 Mn1 N1 94.97(7) . .
O1 Mn1 N1 151.53(7) . .
O3A Mn1 N1 97.67(19) . .
N2 Mn1 N1 72.57(8) . .
O3B Mn1 O4 72.5(8) . .
O2 Mn1 O4 168.75(9) . .
O1 Mn1 O4 93.62(8) . .
O3A Mn1 O4 84.6(3) . .
N2 Mn1 O4 94.39(9) . .
N1 Mn1 O4 87.07(8) . .
C1 N1 C5 118.8(2) . .
C1 N1 Mn1 123.68(16) . .
C5 N1 Mn1 117.45(17) . .
C10 N2 C6 119.9(3) . .
C10 N2 Mn1 121.9(3) . .
C6 N2 Mn1 118.17(19) . .
N1 C1 C2 123.3(2) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 118.1(3) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C2 C3 C4 119.4(2) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 119.2(2) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 121.2(2) . .
N1 C5 C6 116.1(2) . .
C4 C5 C6 122.7(2) . .
N2 C6 C7 121.6(3) . .
N2 C6 C5 115.4(2) . .
C7 C6 C5 123.0(2) . .
C6 C7 C8 117.9(3) . .
C6 C7 H7 121.0 . .
C8 C7 H7 121.0 . .
C9 C8 C7 120.0(4) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 119.2(4) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
N2 C10 C9 121.3(4) . .
N2 C10 C12 137.3(5) . 4_565
C9 C10 C12 101.0(4) . 4_565
N2 C10 C11 101.7(4) . .
C9 C10 C11 136.9(4) . .
O1 C11 C12 122.2(4) . .
O1 C11 C10 126.0(3) . .
C12 C11 C10 111.8(4) . .
C11 C12 C10 117.9(4) . 4_565
C11 C12 H12 104.3 . .
C10 C12 H12 137.8 4_565 .
C11 O1 Mn1 136.92(19) 4_565 .
C11 O1 Mn1 109.67(18) . .
C11 O1 Mn1 109.68(18) 4_565 4_565
C11 O1 Mn1 136.93(19) . 4_565
Mn1 O1 Mn1 103.64(9) . 4_565
C13 O2 Mn1 132.29(17) . .
O2 C13 O2 126.0(3) . 4_565
O2 C13 C14 116.99(15) . .
O2 C13 C14 116.99(15) 4_565 .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C15 O3A Mn1 128.3(7) . .
C15 O3B Mn1 135.7(9) . .
O3A C15 O3A 125.0(5) . 4_565
O3A C15 O3B 123.9(6) . 4_565
O3A C15 O3B 123.9(6) 4_565 .
O3B C15 O3B 113.1(14) 4_565 .
O3A C15 C16 116.7(3) . .
O3A C15 C16 116.7(3) 4_565 .
O3B C15 C16 118.3(5) 4_565 .
O3B C15 C16 118.3(5) . .
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 . .
C17B O4 C17A 70.2(7) . .
C17B O4 Mn1 152.8(7) . .
C17A O4 Mn1 116.2(2) . .
C18B N3 C17A 66.3(9) . .
C18B N3 C19A 153.5(11) . .
C17A N3 C19A 124.1(4) . .
C18B N3 C19B 132.4(12) . .
C17A N3 C19B 148.1(9) . .
C19A N3 C19B 53.6(9) . .
C18B N3 C18A 57.8(9) . .
C17A N3 C18A 119.0(3) . .
C19A N3 C18A 116.8(3) . .
C19B N3 C18A 74.8(8) . .
C18B N3 C17B 121.0(10) . .
C17A N3 C17B 57.3(5) . .
C19A N3 C17B 67.5(6) . .
C19B N3 C17B 105.6(9) . .
C18A N3 C17B 173.3(6) . .
O4 C17A N3 121.1(3) . .
O4 C17A H17A 121(2) . .
N3 C17A H17A 118(2) . .
N3 C18A H18A 109.5 . .
N3 C18A H18B 109.5 . .
N3 C18A H18C 109.5 . .
N3 C19A H19A 109.5 . .
N3 C19A H19B 109.5 . .
N3 C19A H19C 109.5 . .
O4 C17B N3 109.3(10) . .
O4 C17B H17B 125.3 . .
N3 C17B H17B 125.3 . .
N3 C18B H17A 100(2) . .
N3 C18B H18D 109.5 . .
N3 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
N3 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
N3 C19B H19D 109.5 . .
N3 C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
N3 C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
F3 P1 F3 179.998(1) 3_557 .
F3 P1 F2 89.49(15) 3_557 .
F3 P1 F2 90.51(15) . .
F3 P1 F2 90.51(15) 3_557 3_557
F3 P1 F2 89.49(15) . 3_557
F2 P1 F2 180.00(18) . 3_557
F3 P1 F1 88.92(13) 3_557 3_557
F3 P1 F1 91.08(13) . 3_557
F2 P1 F1 90.20(10) . 3_557
F2 P1 F1 89.80(10) 3_557 3_557
F3 P1 F1 91.08(13) 3_557 .
F3 P1 F1 88.92(13) . .
F2 P1 F1 89.80(11) . .
F2 P1 F1 90.20(10) 3_557 .
F1 P1 F1 180.00(9) 3_557 .
C20 O5 C20 77.2(6) . 4_565
O5 C20 N4 120.9(6) . .
O5 C20 H20 137.8 . .
N4 C20 H20 101.2 . .
C20 N4 C22 121.4(7) . .
C20 N4 C21 121.2(6) . .
C22 N4 C21 117.3(7) . .
N4 C21 H21A 109.5 . .
N4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3B 2.038(11) .
Mn1 O2 2.1341(18) .
Mn1 O1 2.1312(14) .
Mn1 O3A 2.179(7) .
Mn1 N2 2.239(3) .
Mn1 N1 2.255(2) .
Mn1 O4 2.266(2) .
N1 C1 1.330(4) .
N1 C5 1.345(3) .
N2 C10 1.334(5) .
N2 C6 1.346(3) .
C1 C2 1.383(4) .
C1 H1 0.9500 .
C2 C3 1.376(4) .
C2 H2 0.9500 .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 C5 1.391(3) .
C4 H4 0.9500 .
C5 C6 1.489(4) .
C6 C7 1.377(4) .
C7 C8 1.388(5) .
C7 H7 0.9500 .
C8 C9 1.368(7) .
C8 H8 0.9500 .
C9 C10 1.372(7) .
C9 H9 0.9500 .
C10 C12 1.376(6) 4_565
C10 C11 1.701(6) .
C11 O1 1.340(5) .
C11 C12 1.353(6) .
C12 C10 1.377(6) 4_565
C12 H12 1.1043 .
O1 C11 1.340(5) 4_565
O1 Mn1 2.1313(14) 4_565
O2 C13 1.244(2) .
C13 O2 1.244(2) 4_565
C13 C14 1.501(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
O3A C15 1.230(5) .
O3B C15 1.291(15) .
C15 O3A 1.230(5) 4_565
C15 O3B 1.291(15) 4_565
C15 C16 1.500(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O4 C17B 1.160(14) .
O4 C17A 1.293(4) .
N3 C18B 1.223(18) .
N3 C17A 1.306(4) .
N3 C19A 1.428(5) .
N3 C19B 1.481(17) .
N3 C18A 1.509(5) .
N3 C17B 1.596(15) .
C17A H17A 1.00(4) .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
C17B H17B 0.9500 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
P1 F3 1.582(2) 3_557
P1 F3 1.582(2) .
P1 F2 1.5849(19) .
P1 F2 1.5849(19) 3_557
P1 F1 1.5916(18) 3_557
P1 F1 1.5916(18) .
O5 C20 1.294(6) .
O5 C20 1.294(6) 4_565
C20 N4 1.341(8) .
C20 H20 0.8686 .
N4 C22 1.428(11) .
N4 C21 1.460(9) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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
O3B Mn1 N1 C1 -17.5(8) . .
O2 Mn1 N1 C1 80.0(2) . .
O1 Mn1 N1 C1 178.88(19) . .
O3A Mn1 N1 C1 -4.8(4) . .
N2 Mn1 N1 C1 175.5(2) . .
O4 Mn1 N1 C1 -88.9(2) . .
O3B Mn1 N1 C5 165.8(8) . .
O2 Mn1 N1 C5 -96.79(17) . .
O1 Mn1 N1 C5 2.1(3) . .
O3A Mn1 N1 C5 178.4(4) . .
N2 Mn1 N1 C5 -1.24(16) . .
O4 Mn1 N1 C5 94.29(18) . .
O3B Mn1 N2 C10 114(2) . .
O2 Mn1 N2 C10 -85.4(2) . .
O1 Mn1 N2 C10 3.2(2) . .
N1 Mn1 N2 C10 -178.5(2) . .
O4 Mn1 N2 C10 96.0(2) . .
O3B Mn1 N2 C6 -63(2) . .
O2 Mn1 N2 C6 97.53(18) . .
O1 Mn1 N2 C6 -173.95(19) . .
N1 Mn1 N2 C6 4.42(17) . .
O4 Mn1 N2 C6 -81.11(18) . .
C5 N1 C1 C2 1.6(4) . .
Mn1 N1 C1 C2 -175.1(2) . .
N1 C1 C2 C3 -1.4(4) . .
C1 C2 C3 C4 -0.1(4) . .
C2 C3 C4 C5 1.4(4) . .
C1 N1 C5 C4 -0.3(3) . .
Mn1 N1 C5 C4 176.62(18) . .
C1 N1 C5 C6 -178.7(2) . .
Mn1 N1 C5 C6 -1.7(3) . .
C3 C4 C5 N1 -1.2(4) . .
C3 C4 C5 C6 177.1(2) . .
C10 N2 C6 C7 -2.8(4) . .
Mn1 N2 C6 C7 174.4(2) . .
C10 N2 C6 C5 176.1(2) . .
Mn1 N2 C6 C5 -6.8(3) . .
N1 C5 C6 N2 5.5(3) . .
C4 C5 C6 N2 -172.8(2) . .
N1 C5 C6 C7 -175.6(2) . .
C4 C5 C6 C7 6.1(4) . .
N2 C6 C7 C8 0.9(4) . .
C5 C6 C7 C8 -177.8(3) . .
C6 C7 C8 C9 1.2(5) . .
C7 C8 C9 C10 -1.5(6) . .
C6 N2 C10 C9 2.5(4) . .
Mn1 N2 C10 C9 -174.6(3) . .
C6 N2 C10 C12 -169.1(4) . 4_565
Mn1 N2 C10 C12 13.8(6) . 4_565
C6 N2 C10 C11 179.8(2) . .
Mn1 N2 C10 C11 2.8(3) . .
C8 C9 C10 N2 -0.4(6) . .
C8 C9 C10 C12 173.9(4) . 4_565
C8 C9 C10 C11 -176.5(4) . .
N2 C10 C11 O1 -13.0(4) . .
C9 C10 C11 O1 163.7(4) . .
C12 C10 C11 O1 179.6(6) 4_565 .
N2 C10 C11 C12 166.1(3) . .
C9 C10 C11 C12 -17.3(6) . .
C12 C10 C11 C12 -1.40(17) 4_565 .
O1 C11 C12 C10 2.1(6) . 4_565
C10 C11 C12 C10 -176.9(4) . 4_565
C12 C11 O1 C11 -0.3(4) . 4_565
C10 C11 O1 C11 178.6(3) . 4_565
C12 C11 O1 Mn1 -163.0(3) . .
C10 C11 O1 Mn1 15.9(4) . .
C12 C11 O1 Mn1 -24.5(5) . 4_565
C10 C11 O1 Mn1 154.4(2) . 4_565
O3B Mn1 O1 C11 171.8(8) . 4_565
O2 Mn1 O1 C11 75.3(3) . 4_565
O3A Mn1 O1 C11 159.1(4) . 4_565
N2 Mn1 O1 C11 -21.6(3) . 4_565
N1 Mn1 O1 C11 -24.9(4) . 4_565
O4 Mn1 O1 C11 -115.4(3) . 4_565
O3B Mn1 O1 C11 -176.1(8) . .
O2 Mn1 O1 C11 87.5(2) . .
O3A Mn1 O1 C11 171.2(4) . .
N2 Mn1 O1 C11 -9.5(2) . .
N1 Mn1 O1 C11 -12.7(3) . .
O4 Mn1 O1 C11 -103.2(2) . .
O3B Mn1 O1 Mn1 31.7(8) . 4_565
O2 Mn1 O1 Mn1 -64.78(9) . 4_565
O3A Mn1 O1 Mn1 19.0(4) . 4_565
N2 Mn1 O1 Mn1 -161.71(10) . 4_565
N1 Mn1 O1 Mn1 -164.96(12) . 4_565
O4 Mn1 O1 Mn1 104.52(10) . 4_565
O3B Mn1 O2 C13 -67.6(5) . .
O1 Mn1 O2 C13 38.2(3) . .
O3A Mn1 O2 C13 -72.7(3) . .
N2 Mn1 O2 C13 117.1(3) . .
N1 Mn1 O2 C13 -169.9(3) . .
O4 Mn1 O2 C13 -69.9(5) . .
Mn1 O2 C13 O2 -5.9(6) . 4_565
Mn1 O2 C13 C14 174.0(3) . .
O3B Mn1 O3A C15 -64(2) . .
O2 Mn1 O3A C15 93.2(9) . .
O1 Mn1 O3A C15 5.5(11) . .
N1 Mn1 O3A C15 -172.6(9) . .
O4 Mn1 O3A C15 -86.3(10) . .
O2 Mn1 O3B C15 51(3) . .
O1 Mn1 O3B C15 -41(3) . .
O3A Mn1 O3B C15 74(3) . .
N2 Mn1 O3B C15 -148.9(8) . .
N1 Mn1 O3B C15 147(2) . .
O4 Mn1 O3B C15 -130(3) . .
Mn1 O3A C15 O3A -39(2) . 4_565
Mn1 O3A C15 O3B -11(3) . 4_565
Mn1 O3A C15 O3B 56.1(19) . .
Mn1 O3A C15 C16 156.1(6) . .
Mn1 O3B C15 O3A -85(3) . .
Mn1 O3B C15 O3A 15(4) . 4_565
Mn1 O3B C15 O3B 38(4) . 4_565
Mn1 O3B C15 C16 -177.3(17) . .
O3B Mn1 O4 C17B 67.8(17) . .
O2 Mn1 O4 C17B 70.2(18) . .
O1 Mn1 O4 C17B -37.6(17) . .
O3A Mn1 O4 C17B 72.9(17) . .
N2 Mn1 O4 C17B -116.8(17) . .
N1 Mn1 O4 C17B 170.9(17) . .
O3B Mn1 O4 C17A -29.7(4) . .
O2 Mn1 O4 C17A -27.3(5) . .
O1 Mn1 O4 C17A -135.0(2) . .
O3A Mn1 O4 C17A -24.5(3) . .
N2 Mn1 O4 C17A 145.8(2) . .
N1 Mn1 O4 C17A 73.5(2) . .
C17B O4 C17A N3 13.8(8) . .
Mn1 O4 C17A N3 165.0(2) . .
C18B N3 C17A O4 150.7(12) . .
C19A N3 C17A O4 -1.3(6) . .
C19B N3 C17A O4 -75.8(18) . .
C18A N3 C17A O4 175.3(3) . .
C17B N3 C17A O4 -11.2(7) . .
C17A O4 C17B N3 -10.2(6) . .
Mn1 O4 C17B N3 -119.1(13) . .
C18B N3 C17B O4 -8.1(19) . .
C17A N3 C17B O4 11.3(7) . .
C19A N3 C17B O4 -159.8(13) . .
C19B N3 C17B O4 161.6(13) . .
C20 O5 C20 N4 17.2(7) 4_565 .
O5 C20 N4 C22 -1.1(11) . .
O5 C20 N4 C21 -176.5(6) . .
