#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:39:49 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232579 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/79/4347900.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_4347900
loop_
_publ_author_name
'Pachfule, Pradip'
'Garai, Bikash'
'Banerjee, Rahul'
_publ_contact_author
;

Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division  
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India


;
_publ_section_title
;
 Functionalization and Isoreticulation in a Series of Metal-Organic
 Frameworks Derived from Pyridinecarboxylates.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7200
_journal_page_last               7205
_journal_paper_doi               10.1021/acs.inorgchem.6b00758
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C24 H10 F4 Mn2 N4 O8, C3 N O'
_chemical_formula_sum            'C27 H10 F4 Mn2 N5 O9'
_chemical_formula_weight         734.28
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 101.318(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.069(3)
_cell_length_b                   12.946(3)
_cell_length_c                   11.319(3)
_cell_measurement_reflns_used    4150
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.42
_cell_volume                     1446.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15592
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2294
_reflns_number_gt                4222
_reflns_number_total             6501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00758_si_002.cif
_cod_data_source_block           Mn-FINA-1
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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      'P 21'
_cod_database_code               4347900
loop_
_symmetry_equiv_pos_as_xyz
'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
C1 C 1.0965(6) 0.2525(6) 0.0257(6) 0.0170(15) Uani 1 1 d .
C2 C 0.6583(6) -0.0367(6) 0.3947(6) 0.0145(15) Uani 1 1 d .
C3 C 1.0938(6) 0.1661(6) 0.1108(6) 0.0172(15) Uiso 1 1 d .
C4 C 0.7216(6) 0.3617(6) -0.0975(6) 0.0334(17) Uani 1 1 d .
H4 H 0.8017 0.3758 -0.1237 0.040 Uiso 1 1 calc R
C5 C 0.7575(6) -0.1961(6) 0.5187(5) 0.0244(14) Uani 1 1 d .
C6 C 0.8438(7) 0.1854(6) 0.4842(6) 0.0287(16) Uani 1 1 d .
H6 H 0.8441 0.1190 0.5157 0.034 Uiso 1 1 calc R
C7 C 0.8345(6) 0.2702(6) 0.5617(6) 0.0271(15) Uani 1 1 d .
C8 C 1.0970(6) 0.2411(6) -0.0981(6) 0.0255(14) Uiso 1 1 d .
C9 C 0.7189(6) 0.2807(6) -0.0214(6) 0.0317(16) Uani 1 1 d .
H9 H 0.7980 0.2431 0.0040 0.038 Uiso 1 1 calc R
C10 C 0.5007(7) 0.3999(6) -0.0985(6) 0.0311(16) Uani 1 1 d .
H10 H 0.4253 0.4417 -0.1235 0.037 Uiso 1 1 calc R
C11 C 1.0905(7) 0.3566(6) 0.0622(6) 0.0262(15) Uani 1 1 d .
C12 C 0.4922(6) 0.3173(7) -0.0237(7) 0.0367(19) Uani 1 1 d .
C13 C 0.8972(6) -0.1743(5) 0.1725(6) 0.0252(15) Uani 1 1 d .
H13 H 0.8958 -0.1853 0.2534 0.030 Uiso 1 1 calc R
C14 C 0.6550(6) -0.1284(6) 0.4842(6) 0.0171(15) Uiso 1 1 d .
C15 C 0.8524(7) 0.3790(5) 0.4027(6) 0.0284(16) Uani 1 1 d .
C16 C 0.6000(6) 0.1625(6) 0.1029(6) 0.0172(16) Uani 1 1 d .
C17 C 1.1627(6) -0.0378(5) 0.3979(5) 0.0114(14) Uani 1 1 d .
C18 C 0.9045(6) -0.0636(6) 0.0140(6) 0.0223(14) Uani 1 1 d .
H18 H 0.9084 0.0037 -0.0140 0.027 Uiso 1 1 calc R
C19 C 0.8394(6) 0.3665(6) 0.5199(6) 0.0159(15) Uani 1 1 d .
C20 C 0.8566(7) 0.2949(6) 0.3294(6) 0.0305(16) Uani 1 1 d .
H20 H 0.8627 0.3060 0.2495 0.037 Uiso 1 1 calc R
C21 C 0.6046(6) 0.2520(6) 0.0195(6) 0.0142(14) Uani 1 1 d .
C22 C 0.7470(6) -0.2747(6) 0.5978(6) 0.0271(15) Uani 1 1 d .
H22 H 0.8212 -0.3180 0.6207 0.033 Uiso 1 1 calc R
C23 C 0.5326(7) -0.2245(6) 0.6120(6) 0.0368(19) Uani 1 1 d .
H23 H 0.4554 -0.2346 0.6441 0.044 Uiso 1 1 calc R
C24 C 0.5372(7) -0.1407(5) 0.5335(6) 0.0309(17) Uani 1 1 d .
H24 H 0.4651 -0.0949 0.5146 0.037 Uiso 1 1 calc R
C25 C 0.396(4) 0.529(3) 0.183(4) 0.327(18) Uiso 1 1 d .
C26 C 0.6109(17) 0.5520(15) 0.1956(16) 0.145(6) Uiso 1 1 d .
C27 C 0.5003(18) 0.6558(16) 0.3311(16) 0.156(6) Uiso 1 1 d .
F1 F 0.3748(5) 0.3034(5) 0.0124(4) 0.0626(13) Uiso 1 1 d .
F2 F 1.0965(9) 0.1483(8) -0.1429(8) 0.054(2) Uiso 0.50 1 d P
F3 F 1.0896(7) 0.3765(7) 0.1762(7) 0.0381(19) Uiso 0.50 1 d P
F4 F 0.8661(9) 0.4724(7) 0.3568(7) 0.045(2) Uiso 0.50 1 d P
F5 F 0.8274(8) 0.2486(7) 0.6727(7) 0.044(2) Uiso 0.50 1 d P
F6 F 0.8714(4) -0.1909(4) 0.4760(4) 0.0611(16) Uani 1 1 d .
Mn1 Mn 0.87511(10) 0.05900(9) 0.25182(10) 0.0114(2) Uani 1 1 d .
Mn2 Mn 0.62336(10) 0.56478(9) -0.24836(10) 0.0128(3) Uani 1 1 d .
N1 N 0.8936(6) -0.0795(5) 0.1317(5) 0.0213(14) Uani 1 1 d .
N2 N 0.8521(5) 0.1957(5) 0.3694(5) 0.0148(13) Uani 1 1 d .
N3 N 0.6160(5) 0.4209(5) -0.1356(5) 0.0219(14) Uani 1 1 d .
N4 N 0.6408(5) -0.2923(5) 0.6425(5) 0.0206(14) Uiso 1 1 d .
N5 N 0.5007(13) 0.5686(10) 0.2428(11) 0.111(4) Uiso 1 1 d .
O1 O 1.1883(4) 0.1069(4) 0.1280(4) 0.0201(12) Uani 1 1 d .
O2 O 0.5566(4) 0.0241(4) 0.3777(4) 0.0203(12) Uani 1 1 d .
O3 O 0.9874(4) 0.1613(5) 0.1503(4) 0.0199(12) Uani 1 1 d .
O4 O 1.2702(5) -0.0247(5) 0.3583(5) 0.0295(13) Uani 1 1 d .
O5 O 1.0570(5) 0.0188(4) 0.3774(4) 0.0245(13) Uani 1 1 d .
O6 O 0.6990(4) 0.1075(4) 0.1176(4) 0.0215(12) Uani 1 1 d .
O7 O 0.7595(5) -0.0320(5) 0.3435(4) 0.0267(13) Uani 1 1 d .
O8 O 0.4952(4) 0.1553(5) 0.1431(4) 0.0258(13) Uani 1 1 d .
O9 O 0.281(2) 0.555(2) 0.246(2) 0.348(13) Uiso 1 1 d .
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'
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'
H H 0.0000 0.0000 '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
C8 C1 C11 113.6(6) . .
C8 C1 C3 124.9(6) . .
C11 C1 C3 121.5(6) . .
O7 C2 O2 126.4(7) . .
O7 C2 C14 117.0(6) . .
O2 C2 C14 116.6(5) . .
O1 C3 O3 128.2(7) . .
O1 C3 C1 118.0(6) . .
O3 C3 C1 113.6(6) . .
N3 C4 C9 122.8(6) . .
N3 C4 H4 118.6 . .
C9 C4 H4 118.6 . .
F6 C5 C14 121.7(6) . .
F6 C5 C22 117.2(5) . .
C14 C5 C22 121.1(6) . .
N2 C6 C7 123.6(6) . .
N2 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
F5 C7 C19 123.7(7) . .
F5 C7 C6 116.9(6) . .
C19 C7 C6 119.4(6) . .
F2 C8 C13 119.2(7) . 2_755
F2 C8 C1 118.9(7) . .
C13 C8 C1 121.9(6) 2_755 .
C4 C9 C21 123.0(6) . .
C4 C9 H9 118.5 . .
C21 C9 H9 118.5 . .
N3 C10 C12 120.9(6) . .
N3 C10 H10 119.6 . .
C12 C10 H10 119.6 . .
F3 C11 C18 118.9(7) . 2_755
F3 C11 C1 118.8(7) . .
C18 C11 C1 122.1(6) 2_755 .
F1 C12 C10 117.3(6) . .
F1 C12 C21 120.5(6) . .
C10 C12 C21 122.2(5) . .
N1 C13 C8 121.8(6) . 2_745
N1 C13 H13 119.1 . .
C8 C13 H13 119.1 2_745 .
C5 C14 C24 117.7(7) . .
C5 C14 C2 124.5(6) . .
C24 C14 C2 117.8(6) . .
F4 C15 C19 121.5(7) . .
F4 C15 C20 117.7(6) . .
C19 C15 C20 120.7(6) . .
O6 C16 O8 130.4(7) . .
O6 C16 C21 114.5(6) . .
O8 C16 C21 115.2(6) . .
O4 C17 O5 127.0(6) . .
O4 C17 C19 115.7(6) . 2_746
O5 C17 C19 117.3(5) . 2_746
C11 C18 N1 121.5(6) 2_745 .
C11 C18 H18 119.2 2_745 .
N1 C18 H18 119.2 . .
C7 C19 C15 118.1(7) . .
C7 C19 C17 121.7(6) . 2_756
C15 C19 C17 120.1(6) . 2_756
N2 C20 C15 122.5(6) . .
N2 C20 H20 118.7 . .
C15 C20 H20 118.7 . .
C9 C21 C12 112.8(6) . .
C9 C21 C16 123.5(6) . .
C12 C21 C16 123.7(6) . .
N4 C22 C5 124.2(6) . .
N4 C22 H22 117.9 . .
C5 C22 H22 117.9 . .
N4 C23 C24 121.5(5) . .
N4 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C23 C24 C14 118.0(6) . .
C23 C24 H24 121.0 . .
C14 C24 H24 121.0 . .
N5 C25 O9 107(3) . .
O7 Mn1 O5 91.19(19) . .
O7 Mn1 O6 93.0(2) . .
O5 Mn1 O6 175.8(2) . .
O7 Mn1 O3 176.6(2) . .
O5 Mn1 O3 91.87(18) . .
O6 Mn1 O3 83.92(17) . .
O7 Mn1 N2 91.00(19) . .
O5 Mn1 N2 88.41(19) . .
O6 Mn1 N2 91.2(2) . .
O3 Mn1 N2 87.6(2) . .
O7 Mn1 N1 88.4(2) . .
O5 Mn1 N1 92.6(2) . .
O6 Mn1 N1 87.79(19) . .
O3 Mn1 N1 92.9(2) . .
N2 Mn1 N1 178.8(2) . .
O4 Mn2 O2 85.59(19) 2_755 2_655
O4 Mn2 O1 91.46(19) 2_755 2_755
O2 Mn2 O1 176.20(18) 2_655 2_755
O4 Mn2 O8 177.0(2) 2_755 2_655
O2 Mn2 O8 91.41(18) 2_655 2_655
O1 Mn2 O8 91.52(17) 2_755 2_655
O4 Mn2 N4 91.4(2) 2_755 1_564
O2 Mn2 N4 88.49(19) 2_655 1_564
O1 Mn2 N4 89.2(2) 2_755 1_564
O8 Mn2 N4 88.2(2) 2_655 1_564
O4 Mn2 N3 87.6(2) 2_755 .
O2 Mn2 N3 93.7(2) 2_655 .
O1 Mn2 N3 88.5(2) 2_755 .
O8 Mn2 N3 93.0(2) 2_655 .
N4 Mn2 N3 177.4(2) 1_564 .
C13 N1 C18 118.8(6) . .
C13 N1 Mn1 121.8(4) . .
C18 N1 Mn1 119.4(5) . .
C6 N2 C20 115.6(6) . .
C6 N2 Mn1 122.3(4) . .
C20 N2 Mn1 121.9(4) . .
C4 N3 C10 118.4(6) . .
C4 N3 Mn2 123.4(4) . .
C10 N3 Mn2 118.0(4) . .
C22 N4 C23 117.5(6) . .
C22 N4 Mn2 121.4(5) . 1_546
C23 N4 Mn2 120.9(4) . 1_546
C25 N5 C26 113(2) . .
C25 N5 C27 124(2) . .
C26 N5 C27 119.7(14) . .
C3 O1 Mn2 145.3(5) . 2_745
C2 O2 Mn2 142.6(5) . 2_645
C3 O3 Mn1 141.7(5) . .
C17 O4 Mn2 147.5(5) . 2_745
C17 O5 Mn1 146.2(5) . .
C16 O6 Mn1 142.9(5) . .
C2 O7 Mn1 146.8(5) . .
C16 O8 Mn2 147.3(5) . 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C8 1.409(9) .
C1 C11 1.414(10) .
C1 C3 1.480(10) .
C2 O7 1.268(7) .
C2 O2 1.276(8) .
C2 C14 1.565(9) .
C3 O1 1.208(8) .
C3 O3 1.240(7) .
C4 N3 1.313(9) .
C4 C9 1.361(9) .
C4 H4 0.9300 .
C5 F6 1.331(7) .
C5 C14 1.352(9) .
C5 C22 1.373(8) .
C6 N2 1.325(8) .
C6 C7 1.420(8) .
C6 H6 0.9300 .
C7 F5 1.303(10) .
C7 C19 1.338(10) .
C8 F2 1.303(11) .
C8 C13 1.390(8) 2_755
C9 C21 1.374(9) .
C9 H9 0.9300 .
C10 N3 1.337(8) .
C10 C12 1.377(9) .
C10 H10 0.9300 .
C11 F3 1.317(9) .
C11 C18 1.354(8) 2_755
C12 F1 1.336(7) .
C12 C21 1.420(9) .
C13 N1 1.309(9) .
C13 C8 1.390(8) 2_745
C13 H13 0.9300 .
C14 C24 1.415(8) .
C15 F4 1.334(10) .
C15 C19 1.368(9) .
C15 C20 1.375(9) .
C16 O6 1.210(8) .
C16 O8 1.232(7) .
C16 C21 1.501(9) .
C17 O4 1.262(7) .
C17 O5 1.276(8) .
C17 C19 1.552(9) 2_746
C18 C11 1.354(8) 2_745
C18 N1 1.373(8) .
C18 H18 0.9300 .
C19 C17 1.552(9) 2_756
C20 N2 1.365(9) .
C20 H20 0.9300 .
C22 N4 1.290(8) .
C22 H22 0.9300 .
C23 N4 1.389(8) .
C23 C24 1.408(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 N5 1.25(4) .
C25 O9 1.53(4) .
C26 N5 1.340(18) .
C27 N5 1.508(19) .
Mn1 O7 2.072(5) .
Mn1 O5 2.150(5) .
Mn1 O6 2.189(5) .
Mn1 O3 2.206(5) .
Mn1 N2 2.253(6) .
Mn1 N1 2.281(6) .
Mn2 O4 2.136(5) 2_755
Mn2 O2 2.159(4) 2_655
Mn2 O1 2.176(5) 2_755
Mn2 O8 2.185(5) 2_655
Mn2 N4 2.251(7) 1_564
Mn2 N3 2.268(6) .
N4 Mn2 2.251(7) 1_546
O1 Mn2 2.176(5) 2_745
O2 Mn2 2.159(4) 2_645
O4 Mn2 2.136(5) 2_745
O8 Mn2 2.185(5) 2_645
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
C8 C1 C3 O1 62.7(10) . .
C11 C1 C3 O1 -121.2(8) . .
C8 C1 C3 O3 -113.1(7) . .
C11 C1 C3 O3 62.9(9) . .
N2 C6 C7 F5 -179.8(7) . .
N2 C6 C7 C19 -2.7(10) . .
C11 C1 C8 F2 -177.1(7) . .
C3 C1 C8 F2 -0.8(10) . .
C11 C1 C8 C13 5.2(9) . 2_755
C3 C1 C8 C13 -178.5(6) . 2_755
N3 C4 C9 C21 1.9(11) . .
C8 C1 C11 F3 -179.9(6) . .
C3 C1 C11 F3 3.6(10) . .
C8 C1 C11 C18 -4.9(10) . 2_755
C3 C1 C11 C18 178.7(6) . 2_755
N3 C10 C12 F1 178.0(6) . .
N3 C10 C12 C21 1.3(11) . .
F6 C5 C14 C24 179.4(6) . .
C22 C5 C14 C24 0.6(10) . .
F6 C5 C14 C2 -1.2(11) . .
C22 C5 C14 C2 180.0(6) . .
O7 C2 C14 C5 6.4(10) . .
O2 C2 C14 C5 -175.6(7) . .
O7 C2 C14 C24 -174.2(6) . .
O2 C2 C14 C24 3.8(9) . .
F5 C7 C19 C15 177.3(7) . .
C6 C7 C19 C15 0.5(10) . .
F5 C7 C19 C17 0.1(11) . 2_756
C6 C7 C19 C17 -176.7(6) . 2_756
F4 C15 C19 C7 -175.9(7) . .
C20 C15 C19 C7 1.7(10) . .
F4 C15 C19 C17 1.3(11) . 2_756
C20 C15 C19 C17 178.9(6) . 2_756
F4 C15 C20 N2 175.8(7) . .
C19 C15 C20 N2 -1.9(11) . .
C4 C9 C21 C12 -1.5(10) . .
C4 C9 C21 C16 179.7(7) . .
F1 C12 C21 C9 -176.6(7) . .
C10 C12 C21 C9 0.0(11) . .
F1 C12 C21 C16 2.2(11) . .
C10 C12 C21 C16 178.8(7) . .
O6 C16 C21 C9 -10.6(10) . .
O8 C16 C21 C9 171.1(7) . .
O6 C16 C21 C12 170.7(7) . .
O8 C16 C21 C12 -7.6(11) . .
F6 C5 C22 N4 -176.9(6) . .
C14 C5 C22 N4 1.9(11) . .
N4 C23 C24 C14 1.2(11) . .
C5 C14 C24 C23 -2.0(10) . .
C2 C14 C24 C23 178.6(6) . .
C8 C13 N1 C18 -4.1(10) 2_745 .
C8 C13 N1 Mn1 177.4(4) 2_745 .
C11 C18 N1 C13 4.5(10) 2_745 .
C11 C18 N1 Mn1 -177.0(5) 2_745 .
O7 Mn1 N1 C13 -32.7(6) . .
O5 Mn1 N1 C13 58.4(6) . .
O6 Mn1 N1 C13 -125.8(6) . .
O3 Mn1 N1 C13 150.4(5) . .
N2 Mn1 N1 C13 -91(13) . .
O7 Mn1 N1 C18 148.8(5) . .
O5 Mn1 N1 C18 -120.1(5) . .
O6 Mn1 N1 C18 55.7(5) . .
O3 Mn1 N1 C18 -28.1(5) . .
N2 Mn1 N1 C18 91(13) . .
C7 C6 N2 C20 2.5(10) . .
C7 C6 N2 Mn1 177.5(5) . .
C15 C20 N2 C6 -0.2(10) . .
C15 C20 N2 Mn1 -175.3(5) . .
O7 Mn1 N2 C6 33.2(5) . .
O5 Mn1 N2 C6 -58.0(5) . .
O6 Mn1 N2 C6 126.2(5) . .
O3 Mn1 N2 C6 -149.9(5) . .
N1 Mn1 N2 C6 91(13) . .
O7 Mn1 N2 C20 -152.0(5) . .
O5 Mn1 N2 C20 116.8(5) . .
O6 Mn1 N2 C20 -59.0(5) . .
O3 Mn1 N2 C20 24.9(5) . .
N1 Mn1 N2 C20 -94(13) . .
C9 C4 N3 C10 -0.5(11) . .
C9 C4 N3 Mn2 174.2(5) . .
C12 C10 N3 C4 -1.0(10) . .
C12 C10 N3 Mn2 -176.0(6) . .
O4 Mn2 N3 C4 47.0(6) 2_755 .
O2 Mn2 N3 C4 132.5(6) 2_655 .
O1 Mn2 N3 C4 -44.5(6) 2_755 .
O8 Mn2 N3 C4 -135.9(6) 2_655 .
N4 Mn2 N3 C4 -19(6) 1_564 .
O4 Mn2 N3 C10 -138.3(5) 2_755 .
O2 Mn2 N3 C10 -52.9(5) 2_655 .
O1 Mn2 N3 C10 130.2(5) 2_755 .
O8 Mn2 N3 C10 38.8(5) 2_655 .
N4 Mn2 N3 C10 156(6) 1_564 .
C5 C22 N4 C23 -2.8(11) . .
C5 C22 N4 Mn2 171.7(5) . 1_546
C24 C23 N4 C22 1.2(11) . .
C24 C23 N4 Mn2 -173.3(5) . 1_546
O9 C25 N5 C26 -179(2) . .
O9 C25 N5 C27 -20(4) . .
O3 C3 O1 Mn2 -85.0(11) . 2_745
C1 C3 O1 Mn2 99.8(9) . 2_745
O7 C2 O2 Mn2 72.1(10) . 2_645
C14 C2 O2 Mn2 -105.7(7) . 2_645
O1 C3 O3 Mn1 -7.0(13) . .
C1 C3 O3 Mn1 168.3(5) . .
O7 Mn1 O3 C3 -163(4) . .
O5 Mn1 O3 C3 42.2(8) . .
O6 Mn1 O3 C3 -138.0(7) . .
N2 Mn1 O3 C3 130.5(7) . .
N1 Mn1 O3 C3 -50.5(7) . .
O5 C17 O4 Mn2 -2.2(14) . 2_745
C19 C17 O4 Mn2 177.7(6) 2_746 2_745
O4 C17 O5 Mn1 78.4(11) . .
C19 C17 O5 Mn1 -101.5(8) 2_746 .
O7 Mn1 O5 C17 100.0(8) . .
O6 Mn1 O5 C17 -84(4) . .
O3 Mn1 O5 C17 -81.5(8) . .
N2 Mn1 O5 C17 -169.1(8) . .
N1 Mn1 O5 C17 11.5(8) . .
O8 C16 O6 Mn1 -69.8(12) . .
C21 C16 O6 Mn1 112.2(7) . .
O7 Mn1 O6 C16 73.8(8) . .
O5 Mn1 O6 C16 -103(3) . .
O3 Mn1 O6 C16 -104.8(8) . .
N2 Mn1 O6 C16 -17.3(8) . .
N1 Mn1 O6 C16 162.0(8) . .
O2 C2 O7 Mn1 21.3(13) . .
C14 C2 O7 Mn1 -160.9(6) . .
O5 Mn1 O7 C2 126.5(8) . .
O6 Mn1 O7 C2 -53.2(8) . .
O3 Mn1 O7 C2 -28(5) . .
N2 Mn1 O7 C2 38.1(8) . .
N1 Mn1 O7 C2 -140.9(8) . .
O6 C16 O8 Mn2 -4.1(15) . 2_645
C21 C16 O8 Mn2 173.9(6) . 2_645
