#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:16:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179658 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511141.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_4511141
loop_
_publ_author_name
'Wen, Li-Li'
'Wang, Feng'
'Feng, Juan'
'Lv, Kang-Le'
'Wang, Cheng-Gang'
'Li, Dong-Feng'
_publ_section_title
;
 Structures, Photoluminescence, and Photocatalytic Properties of Six New
 Metal−Organic Frameworks Based on Aromatic Polycarboxylate Acids
 and Rigid Imidazole-Based Synthons
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3581
_journal_paper_doi               10.1021/cg900317d
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C54 H46 Mn3 N8 O18'
_chemical_formula_weight         1259.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.688(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2568(8)
_cell_length_b                   20.6467(16)
_cell_length_c                   13.8233(11)
_cell_measurement_temperature    298(2)
_cell_volume                     2587.2(4)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19344
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pale yellow'
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                3715
_reflns_number_total             5616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900317d_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4511141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.14062(5) 0.70608(2) 0.36456(4) 0.02425(16) Uani 1 1 d .
Mn2 Mn 0.5000 1.0000 1.0000 0.02163(18) Uani 1 2 d S
C1 C 0.3941(4) 0.89345(16) 0.8318(2) 0.0239(7) Uani 1 1 d .
C2 C 0.2653(3) 0.85603(15) 0.7738(2) 0.0207(7) Uani 1 1 d .
C3 C 0.1340(3) 0.85226(15) 0.8087(2) 0.0223(7) Uani 1 1 d .
H3 H 0.1244 0.8749 0.8651 0.027 Uiso 1 1 calc R
C4 C -0.1246(4) 0.81120(16) 0.7959(3) 0.0254(8) Uani 1 1 d .
C5 C 0.0177(3) 0.81473(16) 0.7591(2) 0.0226(7) Uani 1 1 d .
C6 C 0.0334(3) 0.78073(15) 0.6745(2) 0.0243(8) Uani 1 1 d .
H6 H -0.0432 0.7545 0.6425 0.029 Uiso 1 1 calc R
C7 C 0.1752(4) 0.75140(16) 0.5448(2) 0.0252(8) Uani 1 1 d .
C8 C 0.1615(3) 0.78556(15) 0.6373(2) 0.0211(7) Uani 1 1 d .
C9 C 0.2775(3) 0.82339(16) 0.6886(2) 0.0228(7) Uani 1 1 d .
H9 H 0.3643 0.8266 0.6649 0.027 Uiso 1 1 calc R
C10 C 0.6889(4) 1.01371(16) 0.8302(2) 0.0264(8) Uani 1 1 d .
H10 H 0.7009 0.9691 0.8273 0.032 Uiso 1 1 calc R
C11 C 0.6993(4) 1.11715(17) 0.7972(3) 0.0377(10) Uani 1 1 d .
H11 H 0.7178 1.1564 0.7690 0.045 Uiso 1 1 calc R
C12 C 0.6285(4) 1.10818(17) 0.8712(3) 0.0385(10) Uani 1 1 d .
H12 H 0.5896 1.1412 0.9039 0.046 Uiso 1 1 calc R
C13 C 0.8161(4) 1.04080(16) 0.6937(2) 0.0273(8) Uani 1 1 d .
C14 C 0.9033(4) 0.98601(19) 0.7004(3) 0.0432(11) Uani 1 1 d .
H14 H 0.9140 0.9595 0.7558 0.052 Uiso 1 1 calc R
C15 C 0.9743(5) 0.97082(19) 0.6250(3) 0.0438(11) Uani 1 1 d .
H15 H 1.0325 0.9338 0.6307 0.053 Uiso 1 1 calc R
C16 C 0.9624(4) 1.00856(16) 0.5409(2) 0.0257(8) Uani 1 1 d .
C17 C 0.8764(4) 1.06417(16) 0.5377(2) 0.0292(8) Uani 1 1 d .
H17 H 0.8674 1.0914 0.4832 0.035 Uiso 1 1 calc R
C18 C 0.8039(4) 1.08046(16) 0.6124(2) 0.0279(8) Uani 1 1 d .
H18 H 0.7473 1.1180 0.6078 0.033 Uiso 1 1 calc R
C19 C -0.0505(4) 0.82030(19) 0.2384(3) 0.0374(9) Uani 1 1 d .
H19 H -0.0050 0.8157 0.1847 0.045 Uiso 1 1 calc R
C20 C -0.1117(4) 0.80471(17) 0.3762(3) 0.0347(9) Uani 1 1 d .
H20 H -0.1175 0.7874 0.4374 0.042 Uiso 1 1 calc R
C21 C -0.1502(4) 0.8655(2) 0.2462(3) 0.0457(10) Uani 1 1 d .
H21 H -0.1855 0.8975 0.2001 0.055 Uiso 1 1 calc R
C22 C -0.2870(4) 0.89594(18) 0.3801(3) 0.0355(9) Uani 1 1 d .
C23 C -0.3241(5) 0.8780(2) 0.4669(4) 0.0694(14) Uani 1 1 d U
H23 H -0.2923 0.8383 0.4955 0.083 Uiso 1 1 calc R
C24 C -0.4091(5) 0.9185(2) 0.5125(4) 0.0695(15) Uani 1 1 d U
H24 H -0.4342 0.9052 0.5713 0.083 Uiso 1 1 calc R
C25 C -0.4574(4) 0.97786(18) 0.4737(3) 0.0391(10) Uani 1 1 d .
C26 C -0.4201(4) 0.99357(19) 0.3848(3) 0.0458(11) Uani 1 1 d .
H26 H -0.4528 1.0328 0.3552 0.055 Uiso 1 1 calc R
C27 C -0.3374(4) 0.95411(19) 0.3384(3) 0.0463(11) Uani 1 1 d .
H27 H -0.3151 0.9666 0.2785 0.056 Uiso 1 1 calc R
N1 N 0.6208(3) 1.04294(14) 0.8924(2) 0.0298(7) Uani 1 1 d .
N2 N 0.7396(3) 1.05654(13) 0.7710(2) 0.0269(7) Uani 1 1 d .
N3 N -0.0245(3) 0.78177(13) 0.3200(2) 0.0293(7) Uani 1 1 d .
N4 N -0.1914(3) 0.85588(14) 0.3357(2) 0.0325(7) Uani 1 1 d .
O1 O 0.5219(2) 0.87804(11) 0.81900(16) 0.0266(5) Uani 1 1 d .
O2 O 0.3667(2) 0.93738(11) 0.88839(17) 0.0341(6) Uani 1 1 d .
O3 O -0.1421(2) 0.84632(11) 0.86678(17) 0.0325(6) Uani 1 1 d .
O4 O -0.2237(3) 0.77259(12) 0.75501(18) 0.0375(6) Uani 1 1 d .
O5 O 0.0873(3) 0.70555(11) 0.51412(16) 0.0297(6) Uani 1 1 d .
O6 O 0.2681(3) 0.77029(12) 0.49660(17) 0.0372(6) Uani 1 1 d .
O7 O 0.3266(3) 1.07286(12) 0.9575(2) 0.0361(6) Uani 1 1 d D
H7A H 0.354(3) 1.1107(5) 0.961(3) 0.054 Uiso 1 1 d D
H7B H 0.2390(12) 1.0705(14) 0.960(3) 0.054 Uiso 1 1 d D
O9 O 0.9633(4) 0.9312(2) 0.0202(3) 0.0800(11) Uani 1 1 d D
H9A H 0.941(5) 0.904(2) -0.024(3) 0.120 Uiso 1 1 d D
H9B H 1.0457(8) 0.9460(7) 0.021(3) 0.120 Uiso 1 1 d D
O8 O 0.1091(8) 0.7688(4) 0.0424(5) 0.248(3) Uani 1 1 d .
H8A H 0.1518 0.7567 0.0999 0.372 Uiso 1 1 d R
H8B H 0.0193 0.7571 0.0328 0.372 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mn1 N3 102.41(9) 4_575 .
O1 Mn1 O4 107.39(9) 4_575 4_675
N3 Mn1 O4 97.31(10) . 4_675
O1 Mn1 O5 94.25(9) 4_575 .
N3 Mn1 O5 89.50(10) . .
O4 Mn1 O5 155.19(9) 4_675 .
O1 Mn1 O3 91.07(8) 4_575 4_675
N3 Mn1 O3 155.28(10) . 4_675
O4 Mn1 O3 58.57(8) 4_675 4_675
O5 Mn1 O3 110.30(8) . 4_675
O1 Mn1 O6 148.17(9) 4_575 .
N3 Mn1 O6 91.58(10) . .
O4 Mn1 O6 98.84(9) 4_675 .
O5 Mn1 O6 56.99(8) . .
O3 Mn1 O6 87.40(9) 4_675 .
O1 Mn1 C4 101.93(10) 4_575 4_675
N3 Mn1 C4 126.26(11) . 4_675
O4 Mn1 C4 29.37(9) 4_675 4_675
O5 Mn1 C4 135.08(10) . 4_675
O3 Mn1 C4 29.28(9) 4_675 4_675
O6 Mn1 C4 92.06(10) . 4_675
O7 Mn2 O7 180.00(9) . 3_677
O7 Mn2 O2 93.50(9) . 3_677
O7 Mn2 O2 86.50(9) 3_677 3_677
O7 Mn2 O2 86.50(9) . .
O7 Mn2 O2 93.50(9) 3_677 .
O2 Mn2 O2 180.00(10) 3_677 .
O7 Mn2 N1 89.26(10) . .
O7 Mn2 N1 90.74(10) 3_677 .
O2 Mn2 N1 87.02(10) 3_677 .
O2 Mn2 N1 92.98(10) . .
O7 Mn2 N1 90.74(10) . 3_677
O7 Mn2 N1 89.26(10) 3_677 3_677
O2 Mn2 N1 92.98(10) 3_677 3_677
O2 Mn2 N1 87.02(10) . 3_677
N1 Mn2 N1 179.997(1) . 3_677
O2 C1 O1 125.3(3) . .
O2 C1 C2 117.6(3) . .
O1 C1 C2 117.1(3) . .
C9 C2 C3 119.6(3) . .
C9 C2 C1 120.7(3) . .
C3 C2 C1 119.7(3) . .
C5 C3 C2 120.2(3) . .
C5 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
O3 C4 O4 121.2(3) . .
O3 C4 C5 119.7(3) . .
O4 C4 C5 119.1(3) . .
O3 C4 Mn1 62.55(17) . 4_576
O4 C4 Mn1 58.92(17) . 4_576
C5 C4 Mn1 174.4(2) . 4_576
C3 C5 C6 119.5(3) . .
C3 C5 C4 120.3(3) . .
C6 C5 C4 120.3(3) . .
C8 C6 C5 121.0(3) . .
C8 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
O6 C7 O5 121.3(3) . .
O6 C7 C8 119.8(3) . .
O5 C7 C8 118.9(3) . .
C6 C8 C9 118.6(3) . .
C6 C8 C7 120.8(3) . .
C9 C8 C7 120.7(3) . .
C2 C9 C8 121.2(3) . .
C2 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
N1 C10 N2 111.6(3) . .
N1 C10 H10 124.2 . .
N2 C10 H10 124.2 . .
C12 C11 N2 106.1(3) . .
C12 C11 H11 127.0 . .
N2 C11 H11 127.0 . .
C11 C12 N1 110.6(3) . .
C11 C12 H12 124.7 . .
N1 C12 H12 124.7 . .
C18 C13 C14 119.4(3) . .
C18 C13 N2 120.2(3) . .
C14 C13 N2 120.4(3) . .
C15 C14 C13 119.8(3) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 122.6(3) . .
C14 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C15 C16 C17 116.0(3) . .
C15 C16 C16 122.4(4) . 3_776
C17 C16 C16 121.7(4) . 3_776
C18 C17 C16 122.5(3) . .
C18 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
C13 C18 C17 119.6(3) . .
C13 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C21 C19 N3 110.6(4) . .
C21 C19 H19 124.7 . .
N3 C19 H19 124.7 . .
N3 C20 N4 112.8(3) . .
N3 C20 H20 123.6 . .
N4 C20 H20 123.6 . .
C19 C21 N4 107.1(3) . .
C19 C21 H21 126.5 . .
N4 C21 H21 126.5 . .
C23 C22 C27 118.8(4) . .
C23 C22 N4 120.4(3) . .
C27 C22 N4 120.7(4) . .
C22 C23 C24 120.3(4) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C25 C24 C23 122.0(4) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C24 C25 C26 115.9(4) . .
C24 C25 C25 121.3(5) . 3_476
C26 C25 C25 122.9(4) . 3_476
C27 C26 C25 122.9(4) . .
C27 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
C26 C27 C22 120.1(4) . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
C10 N1 C12 104.9(3) . .
C10 N1 Mn2 129.0(2) . .
C12 N1 Mn2 125.8(2) . .
C10 N2 C11 106.9(3) . .
C10 N2 C13 126.0(3) . .
C11 N2 C13 127.1(3) . .
C20 N3 C19 104.6(3) . .
C20 N3 Mn1 124.7(2) . .
C19 N3 Mn1 130.4(2) . .
C20 N4 C21 104.9(3) . .
C20 N4 C22 127.5(3) . .
C21 N4 C22 127.3(3) . .
C1 O1 Mn1 128.0(2) . 4_676
C1 O2 Mn2 135.1(2) . .
C4 O3 Mn1 88.18(19) . 4_576
C4 O4 Mn1 91.7(2) . 4_576
C7 O5 Mn1 93.4(2) . .
C7 O6 Mn1 87.0(2) . .
Mn2 O7 H7A 116(2) . .
Mn2 O7 H7B 129(2) . .
H7A O7 H7B 111(3) . .
H9A O9 H9B 111(4) . .
H8A O8 H8B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.084(2) 4_575
Mn1 N3 2.185(3) .
Mn1 O4 2.199(2) 4_675
Mn1 O5 2.221(2) .
Mn1 O3 2.279(2) 4_675
Mn1 O6 2.368(2) .
Mn1 C4 2.567(3) 4_675
Mn2 O7 2.191(2) .
Mn2 O7 2.191(2) 3_677
Mn2 O2 2.191(2) 3_677
Mn2 O2 2.192(2) .
Mn2 N1 2.220(3) .
Mn2 N1 2.220(3) 3_677
C1 O2 1.256(4) .
C1 O1 1.271(4) .
C1 C2 1.507(4) .
C2 C9 1.381(4) .
C2 C3 1.398(4) .
C3 C5 1.389(4) .
C3 H3 0.9300 .
C4 O3 1.256(4) .
C4 O4 1.259(4) .
C4 C5 1.507(4) .
C4 Mn1 2.566(3) 4_576
C5 C6 1.397(4) .
C6 C8 1.388(4) .
C6 H6 0.9300 .
C7 O6 1.253(4) .
C7 O5 1.264(4) .
C7 C8 1.488(4) .
C8 C9 1.399(4) .
C9 H9 0.9300 .
C10 N1 1.310(4) .
C10 N2 1.352(4) .
C10 H10 0.9300 .
C11 C12 1.335(5) .
C11 N2 1.375(4) .
C11 H11 0.9300 .
C12 N1 1.383(4) .
C12 H12 0.9300 .
C13 C18 1.377(4) .
C13 C14 1.382(5) .
C13 N2 1.433(4) .
C14 C15 1.377(5) .
C14 H14 0.9300 .
C15 C16 1.385(5) .
C15 H15 0.9300 .
C16 C17 1.393(4) .
C16 C16 1.484(6) 3_776
C17 C18 1.382(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C21 1.332(5) .
C19 N3 1.361(4) .
C19 H19 0.9300 .
C20 N3 1.316(4) .
C20 N4 1.344(4) .
C20 H20 0.9300 .
C21 N4 1.380(5) .
C21 H21 0.9300 .
C22 C23 1.365(6) .
C22 C27 1.372(5) .
C22 N4 1.436(4) .
C23 C24 1.385(6) .
C23 H23 0.9300 .
C24 C25 1.376(5) .
C24 H24 0.9300 .
C25 C26 1.381(6) .
C25 C25 1.489(7) 3_476
C26 C27 1.364(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
O1 Mn1 2.084(2) 4_676
O3 Mn1 2.279(2) 4_576
O4 Mn1 2.199(2) 4_576
O7 H7A 0.820(14) .
O7 H7B 0.820(14) .
O9 H9A 0.83(4) .
O9 H9B 0.820(12) .
O8 H8A 0.8499 .
O8 H8B 0.8501 .
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
O2 C1 C2 C9 158.3(3) . .
O1 C1 C2 C9 -21.4(4) . .
O2 C1 C2 C3 -24.1(4) . .
O1 C1 C2 C3 156.1(3) . .
C9 C2 C3 C5 1.5(5) . .
C1 C2 C3 C5 -176.1(3) . .
C2 C3 C5 C6 0.2(5) . .
C2 C3 C5 C4 -179.3(3) . .
O3 C4 C5 C3 5.7(5) . .
O4 C4 C5 C3 -173.9(3) . .
Mn1 C4 C5 C3 -106(2) 4_576 .
O3 C4 C5 C6 -173.8(3) . .
O4 C4 C5 C6 6.6(5) . .
Mn1 C4 C5 C6 75(3) 4_576 .
C3 C5 C6 C8 -2.1(5) . .
C4 C5 C6 C8 177.4(3) . .
C5 C6 C8 C9 2.4(5) . .
C5 C6 C8 C7 -177.4(3) . .
O6 C7 C8 C6 158.8(3) . .
O5 C7 C8 C6 -17.9(5) . .
O6 C7 C8 C9 -21.0(5) . .
O5 C7 C8 C9 162.3(3) . .
C3 C2 C9 C8 -1.2(5) . .
C1 C2 C9 C8 176.4(3) . .
C6 C8 C9 C2 -0.7(5) . .
C7 C8 C9 C2 179.1(3) . .
N2 C11 C12 N1 -0.7(4) . .
C18 C13 C14 C15 -1.5(6) . .
N2 C13 C14 C15 178.9(4) . .
C13 C14 C15 C16 0.0(7) . .
C14 C15 C16 C17 1.4(6) . .
C14 C15 C16 C16 -179.1(4) . 3_776
C15 C16 C17 C18 -1.4(5) . .
C16 C16 C17 C18 179.1(4) 3_776 .
C14 C13 C18 C17 1.4(5) . .
N2 C13 C18 C17 -178.9(3) . .
C16 C17 C18 C13 0.1(5) . .
N3 C19 C21 N4 -0.4(5) . .
C27 C22 C23 C24 -1.2(7) . .
N4 C22 C23 C24 176.2(4) . .
C22 C23 C24 C25 -0.7(8) . .
C23 C24 C25 C26 2.0(7) . .
C23 C24 C25 C25 -177.0(5) . 3_476
C24 C25 C26 C27 -1.6(6) . .
C25 C25 C26 C27 177.4(4) 3_476 .
C25 C26 C27 C22 -0.2(6) . .
C23 C22 C27 C26 1.6(6) . .
N4 C22 C27 C26 -175.7(4) . .
N2 C10 N1 C12 0.1(4) . .
N2 C10 N1 Mn2 175.0(2) . .
C11 C12 N1 C10 0.4(4) . .
C11 C12 N1 Mn2 -174.7(3) . .
O7 Mn2 N1 C10 -137.4(3) . .
O7 Mn2 N1 C10 42.6(3) 3_677 .
O2 Mn2 N1 C10 129.1(3) 3_677 .
O2 Mn2 N1 C10 -50.9(3) . .
N1 Mn2 N1 C10 54(8) 3_677 .
O7 Mn2 N1 C12 36.5(3) . .
O7 Mn2 N1 C12 -143.5(3) 3_677 .
O2 Mn2 N1 C12 -57.0(3) 3_677 .
O2 Mn2 N1 C12 123.0(3) . .
N1 Mn2 N1 C12 -132(8) 3_677 .
N1 C10 N2 C11 -0.5(4) . .
N1 C10 N2 C13 -178.7(3) . .
C12 C11 N2 C10 0.7(4) . .
C12 C11 N2 C13 178.8(3) . .
C18 C13 N2 C10 150.2(3) . .
C14 C13 N2 C10 -30.1(5) . .
C18 C13 N2 C11 -27.5(5) . .
C14 C13 N2 C11 152.1(4) . .
N4 C20 N3 C19 -0.3(4) . .
N4 C20 N3 Mn1 173.0(2) . .
C21 C19 N3 C20 0.4(4) . .
C21 C19 N3 Mn1 -172.3(3) . .
O1 Mn1 N3 C20 90.5(3) 4_575 .
O4 Mn1 N3 C20 -159.8(3) 4_675 .
O5 Mn1 N3 C20 -3.8(3) . .
O3 Mn1 N3 C20 -147.9(3) 4_675 .
O6 Mn1 N3 C20 -60.7(3) . .
C4 Mn1 N3 C20 -154.4(3) 4_675 .
O1 Mn1 N3 C19 -98.0(3) 4_575 .
O4 Mn1 N3 C19 11.7(3) 4_675 .
O5 Mn1 N3 C19 167.8(3) . .
O3 Mn1 N3 C19 23.6(4) 4_675 .
O6 Mn1 N3 C19 110.8(3) . .
C4 Mn1 N3 C19 17.1(3) 4_675 .
N3 C20 N4 C21 0.1(4) . .
N3 C20 N4 C22 -174.0(3) . .
C19 C21 N4 C20 0.2(4) . .
C19 C21 N4 C22 174.3(3) . .
C23 C22 N4 C20 -10.9(6) . .
C27 C22 N4 C20 166.4(4) . .
C23 C22 N4 C21 176.2(4) . .
C27 C22 N4 C21 -6.5(6) . .
O2 C1 O1 Mn1 109.9(3) . 4_676
C2 C1 O1 Mn1 -70.5(3) . 4_676
O1 C1 O2 Mn2 -7.9(5) . .
C2 C1 O2 Mn2 172.4(2) . .
O7 Mn2 O2 C1 148.5(3) . .
O7 Mn2 O2 C1 -31.5(3) 3_677 .
O2 Mn2 O2 C1 -61(3) 3_677 .
N1 Mn2 O2 C1 59.4(3) . .
N1 Mn2 O2 C1 -120.6(3) 3_677 .
O4 C4 O3 Mn1 5.5(3) . 4_576
C5 C4 O3 Mn1 -174.1(3) . 4_576
O3 C4 O4 Mn1 -5.7(3) . 4_576
C5 C4 O4 Mn1 173.9(3) . 4_576
O6 C7 O5 Mn1 -12.2(3) . .
C8 C7 O5 Mn1 164.5(3) . .
O1 Mn1 O5 C7 171.90(19) 4_575 .
N3 Mn1 O5 C7 -85.7(2) . .
O4 Mn1 O5 C7 20.8(3) 4_675 .
O3 Mn1 O5 C7 79.2(2) 4_675 .
O6 Mn1 O5 C7 6.52(18) . .
C4 Mn1 O5 C7 60.3(2) 4_675 .
O5 C7 O6 Mn1 11.4(3) . .
C8 C7 O6 Mn1 -165.3(3) . .
O1 Mn1 O6 C7 -35.1(3) 4_575 .
N3 Mn1 O6 C7 81.8(2) . .
O4 Mn1 O6 C7 179.45(19) 4_675 .
O5 Mn1 O6 C7 -6.58(18) . .
O3 Mn1 O6 C7 -122.9(2) 4_675 .
C4 Mn1 O6 C7 -151.8(2) 4_675 .
