#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:15:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179621 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/85/4508520.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_4508520
loop_
_publ_author_name
'Bala, Sukhen'
'Goswami, Arijit'
'Sengupta, Satirtha'
'Ganguly, Sumi'
'Bhattacharya, Sudeshna'
'Khanra, Sumit'
'Mondal, Raju'
_publ_section_title
;
 Metal-Directed Formation of Molecular Helix, Cage, and Grid Using an
 Asymmetric Pyridine-Pyrazole Based Bis-Chelating Ligand and Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5068
_journal_paper_doi               10.1021/cg401236b
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C19 H18 Cl2 Mn N8 O9'
_chemical_formula_weight         628.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 119.1130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4729(5)
_cell_length_b                   12.5273(4)
_cell_length_c                   15.3919(6)
_cell_measurement_reflns_used    7076
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.12
_cell_volume                     2606.54(16)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_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      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35465
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker, 2001), R(int)=0.1187 before correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0567
_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)+(0.0764P)²+3.3699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                4461
_reflns_number_total             6270
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg401236b_si_005.cif
_cod_data_source_block           final
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4508520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.28725(4) 0.01663(4) 0.19470(3) 0.03039(15) Uani 1 1 d .
N3 N 0.4599(2) 0.2063(2) 0.26653(19) 0.0289(6) Uani 1 1 d .
O9 O 0.42650(17) -0.11543(18) 0.23299(16) 0.0330(5) Uani 1 1 d .
N2 N 0.41050(19) 0.1303(2) 0.28520(18) 0.0282(5) Uani 1 1 d .
N5 N 0.32095(19) -0.0063(2) 0.06782(19) 0.0287(6) Uani 1 1 d .
C8 C 0.5109(2) 0.2692(2) 0.3463(2) 0.0266(6) Uani 1 1 d .
N4 N 0.3719(2) -0.0950(2) 0.0681(2) 0.0317(6) Uani 1 1 d .
N1 N 0.3232(2) 0.0006(2) 0.3577(2) 0.0317(6) Uani 1 1 d .
C6 C 0.4291(2) 0.1475(2) 0.3786(2) 0.0259(6) Uani 1 1 d .
C7 C 0.4908(2) 0.2343(3) 0.4195(2) 0.0299(7) Uani 1 1 d .
N6 N 0.2323(2) 0.1657(2) 0.0816(2) 0.0350(6) Uani 1 1 d .
C9 C 0.4275(2) -0.1431(2) 0.1572(2) 0.0280(6) Uani 1 1 d .
C5 C 0.3858(2) 0.0739(2) 0.4216(2) 0.0271(6) Uani 1 1 d .
N1S N 0.2106(2) -0.1443(3) 0.1529(3) 0.0464(8) Uani 1 1 d .
C10 C 0.2906(3) 0.0585(3) -0.0051(3) 0.0332(7) Uani 1 1 d .
C4 C 0.4098(3) 0.0786(3) 0.5206(2) 0.0327(7) Uani 1 1 d .
C11 C 0.2411(2) 0.1553(3) -0.0009(2) 0.0316(7) Uani 1 1 d .
C3 C 0.3672(3) 0.0065(3) 0.5557(3) 0.0389(8) Uani 1 1 d .
C1 C 0.2820(3) -0.0684(3) 0.3939(3) 0.0414(8) Uani 1 1 d .
C14 C 0.1581(3) 0.3371(3) 0.0196(3) 0.0496(10) Uani 1 1 d .
C13 C 0.1665(3) 0.3233(3) -0.0634(3) 0.0481(10) Uani 1 1 d .
C1S C 0.1703(3) -0.2209(3) 0.1497(3) 0.0435(8) Uani 1 1 d .
N2S N 0.1336(3) 0.0573(3) 0.1753(3) 0.0559(9) Uani 1 1 d .
C3S C 0.0517(3) 0.0600(4) 0.1519(3) 0.0533(10) Uani 1 1 d .
C15 C 0.1918(3) 0.2565(3) 0.0910(3) 0.0467(9) Uani 1 1 d .
C2 C 0.3030(3) -0.0683(3) 0.4917(3) 0.0424(9) Uani 1 1 d .
C12 C 0.2093(3) 0.2315(3) -0.0748(3) 0.0413(8) Uani 1 1 d .
C2S C 0.1179(3) -0.3184(4) 0.1472(4) 0.0596(11) Uani 1 1 d .
H2SC H 0.1580 -0.3602 0.2055 0.089 Uiso 1 1 calc R
H2SB H 0.1044 -0.3589 0.0889 0.089 Uiso 1 1 calc R
H2SA H 0.0567 -0.3006 0.1455 0.089 Uiso 1 1 calc R
C4S C -0.0538(4) 0.0627(5) 0.1202(5) 0.0855(18) Uani 1 1 d .
H4SC H -0.0853 0.1166 0.0701 0.128 Uiso 1 1 calc R
H4SB H -0.0629 0.0787 0.1762 0.128 Uiso 1 1 calc R
H4SA H -0.0826 -0.0056 0.0933 0.128 Uiso 1 1 calc R
Cl2 Cl 0.39405(7) 0.59646(7) 0.33103(6) 0.0374(2) Uani 1 1 d .
O8 O 0.49166(19) 0.6434(2) 0.38172(18) 0.0476(7) Uani 1 1 d .
O7 O 0.33517(19) 0.6423(2) 0.37084(18) 0.0433(6) Uani 1 1 d .
O6 O 0.3492(2) 0.6204(3) 0.22740(18) 0.0535(7) Uani 1 1 d .
O5 O 0.4008(3) 0.4844(3) 0.3469(3) 0.0836(12) Uani 1 1 d .
Cl1 Cl -0.00021(9) -0.12301(9) 0.33157(9) 0.0630(3) Uani 1 1 d .
O4 O -0.1055(3) -0.1024(5) 0.2813(4) 0.1183(18) Uani 1 1 d .
O3 O 0.0301(4) -0.1610(5) 0.2644(4) 0.1208(18) Uani 1 1 d .
O2 O 0.0433(5) -0.0295(5) 0.3682(7) 0.184(3) Uani 1 1 d .
O1 O 0.0230(6) -0.1913(6) 0.4088(6) 0.193(3) Uani 1 1 d .
H333 H 0.470(2) 0.201(3) 0.215(3) 0.029(9) Uiso 1 1 d .
H4 H 0.454(3) 0.127(3) 0.558(3) 0.038(10) Uiso 1 1 d .
H7 H 0.514(3) 0.258(3) 0.480(3) 0.034(10) Uiso 1 1 d .
H444 H 0.378(3) -0.110(3) 0.024(3) 0.029(10) Uiso 1 1 d .
H3 H 0.383(3) 0.015(3) 0.619(3) 0.040(10) Uiso 1 1 d .
H10 H 0.303(3) 0.044(3) -0.051(3) 0.034(10) Uiso 1 1 d .
H12 H 0.213(3) 0.223(3) -0.132(3) 0.038(10) Uiso 1 1 d .
H1 H 0.244(3) -0.112(3) 0.347(3) 0.037(10) Uiso 1 1 d .
H2 H 0.275(3) -0.114(3) 0.509(3) 0.044(11) Uiso 1 1 d .
H13 H 0.144(3) 0.375(3) -0.111(3) 0.046(11) Uiso 1 1 d .
H15 H 0.192(3) 0.265(4) 0.154(4) 0.066(14) Uiso 1 1 d .
H14 H 0.133(3) 0.401(3) 0.036(3) 0.038(10) 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'
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'
Cl Cl 0.1484 0.1585 '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_3
N2 Mn1 N1S 155.64(11) .
N2 Mn1 N5 97.64(9) .
N1S Mn1 N5 87.19(11) .
N2 Mn1 N1 72.32(9) .
N1S Mn1 N1 92.72(11) .
N5 Mn1 N1 153.19(10) .
N2 Mn1 N2S 116.89(12) .
N1S Mn1 N2S 78.20(13) .
N5 Mn1 N2S 124.77(12) .
N1 Mn1 N2S 81.21(12) .
N2 Mn1 N6 81.42(10) .
N1S Mn1 N6 122.16(11) .
N5 Mn1 N6 67.94(9) .
N1 Mn1 N6 132.00(10) .
N2S Mn1 N6 75.85(11) .
N2 N3 C8 111.4(2) .
N2 N3 H333 121(2) .
C8 N3 H333 125(2) .
N3 N2 C6 105.6(2) .
N3 N2 Mn1 136.19(19) .
C6 N2 Mn1 116.3(2) .
C10 N5 N4 119.1(3) .
C10 N5 Mn1 122.4(2) .
N4 N5 Mn1 118.4(2) .
N3 C8 C7 107.1(3) .
N3 C8 C9 120.5(3) 2_655
C7 C8 C9 132.4(3) 2_655
C9 N4 N5 116.6(3) .
C9 N4 H444 121(3) .
N5 N4 H444 122(3) .
C1 N1 C5 116.9(3) .
C1 N1 Mn1 126.6(2) .
C5 N1 Mn1 116.26(19) .
N2 C6 C7 110.9(3) .
N2 C6 C5 118.3(3) .
C7 C6 C5 130.8(3) .
C8 C7 C6 104.9(3) .
C8 C7 H7 128(2) .
C6 C7 H7 127(2) .
C15 N6 C11 116.9(3) .
C15 N6 Mn1 126.8(2) .
C11 N6 Mn1 116.3(2) .
O9 C9 N4 122.9(3) .
O9 C9 C8 123.7(3) 2_645
N4 C9 C8 113.4(3) 2_645
N1 C5 C4 123.0(3) .
N1 C5 C6 114.9(3) .
C4 C5 C6 122.1(3) .
C1S N1S Mn1 165.2(3) .
N5 C10 C11 117.9(3) .
N5 C10 H10 118(3) .
C11 C10 H10 124(3) .
C3 C4 C5 118.8(3) .
C3 C4 H4 125(2) .
C5 C4 H4 117(2) .
N6 C11 C12 123.4(3) .
N6 C11 C10 114.9(3) .
C12 C11 C10 121.7(3) .
C2 C3 C4 119.1(3) .
C2 C3 H3 126(3) .
C4 C3 H3 115(3) .
N1 C1 C2 123.0(4) .
N1 C1 H1 109(3) .
C2 C1 H1 127(3) .
C13 C14 C15 118.6(4) .
C13 C14 H14 125(2) .
C15 C14 H14 116(2) .
C14 C13 C12 119.9(4) .
C14 C13 H13 120(3) .
C12 C13 H13 121(3) .
N1S C1S C2S 178.7(4) .
C3S N2S Mn1 165.5(4) .
N2S C3S C4S 179.0(6) .
N6 C15 C14 123.1(4) .
N6 C15 H15 115(3) .
C14 C15 H15 122(3) .
C3 C2 C1 119.2(3) .
C3 C2 H2 123(3) .
C1 C2 H2 118(3) .
C13 C12 C11 118.2(4) .
C13 C12 H12 119(2) .
C11 C12 H12 123(2) .
C1S C2S H2SC 109.5 .
C1S C2S H2SB 109.5 .
H2SC C2S H2SB 109.5 .
C1S C2S H2SA 109.5 .
H2SC C2S H2SA 109.5 .
H2SB C2S H2SA 109.5 .
C3S C4S H4SC 109.5 .
C3S C4S H4SB 109.5 .
H4SC C4S H4SB 109.5 .
C3S C4S H4SA 109.5 .
H4SC C4S H4SA 109.5 .
H4SB C4S H4SA 109.5 .
O5 Cl2 O6 110.7(2) .
O5 Cl2 O7 109.27(19) .
O6 Cl2 O7 109.08(16) .
O5 Cl2 O8 109.8(2) .
O6 Cl2 O8 109.29(16) .
O7 Cl2 O8 108.59(16) .
O2 Cl1 O1 108.5(6) .
O2 Cl1 O3 109.1(4) .
O1 Cl1 O3 112.8(4) .
O2 Cl1 O4 106.0(4) .
O1 Cl1 O4 109.2(4) .
O3 Cl1 O4 111.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N2 2.241(3) .
Mn1 N1S 2.268(3) .
Mn1 N5 2.271(3) .
Mn1 N1 2.300(3) .
Mn1 N2S 2.305(4) .
Mn1 N6 2.409(3) .
N3 N2 1.336(4) .
N3 C8 1.345(4) .
N3 H333 0.88(4) .
O9 C9 1.224(4) .
N2 C6 1.339(4) .
N5 C10 1.275(4) .
N5 N4 1.361(4) .
C8 C7 1.379(4) .
C8 C9 1.472(4) 2_655
N4 C9 1.356(4) .
N4 H444 0.76(4) .
N1 C1 1.345(4) .
N1 C5 1.349(4) .
C6 C7 1.380(4) .
C6 C5 1.473(4) .
C7 H7 0.87(4) .
N6 C15 1.339(5) .
N6 C11 1.347(4) .
C9 C8 1.472(4) 2_645
C5 C4 1.383(4) .
N1S C1S 1.132(5) .
C10 C11 1.452(5) .
C10 H10 0.83(4) .
C4 C3 1.375(5) .
C4 H4 0.89(4) .
C11 C12 1.381(5) .
C3 C2 1.372(6) .
C3 H3 0.89(4) .
C1 C2 1.378(5) .
C1 H1 0.87(4) .
C14 C13 1.357(6) .
C14 C15 1.394(6) .
C14 H14 0.97(4) .
C13 C12 1.379(6) .
C13 H13 0.91(4) .
C1S C2S 1.457(5) .
N2S C3S 1.136(5) .
C3S C4S 1.459(6) .
C15 H15 0.98(5) .
C2 H2 0.83(4) .
C12 H12 0.91(4) .
C2S H2SC 0.9600 .
C2S H2SB 0.9600 .
C2S H2SA 0.9600 .
C4S H4SC 0.9600 .
C4S H4SB 0.9600 .
C4S H4SA 0.9600 .
Cl2 O5 1.420(3) .
Cl2 O6 1.428(3) .
Cl2 O7 1.442(2) .
Cl2 O8 1.445(3) .
Cl1 O2 1.332(5) .
Cl1 O1 1.363(6) .
Cl1 O3 1.409(4) .
Cl1 O4 1.447(5) .
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 N3 N2 C6 1.5(3) . .
C8 N3 N2 Mn1 164.5(2) . .
N1S Mn1 N2 N3 131.6(3) . .
N5 Mn1 N2 N3 31.4(3) . .
N1 Mn1 N2 N3 -174.1(3) . .
N2S Mn1 N2 N3 -104.1(3) . .
N6 Mn1 N2 N3 -34.8(3) . .
N1S Mn1 N2 C6 -66.6(4) . .
N5 Mn1 N2 C6 -166.8(2) . .
N1 Mn1 N2 C6 -12.3(2) . .
N2S Mn1 N2 C6 57.7(2) . .
N6 Mn1 N2 C6 127.0(2) . .
N2 Mn1 N5 C10 -83.8(3) . .
N1S Mn1 N5 C10 120.2(3) . .
N1 Mn1 N5 C10 -149.3(3) . .
N2S Mn1 N5 C10 46.7(3) . .
N6 Mn1 N5 C10 -6.3(3) . .
N2 Mn1 N5 N4 99.1(2) . .
N1S Mn1 N5 N4 -56.9(2) . .
N1 Mn1 N5 N4 33.5(4) . .
N2S Mn1 N5 N4 -130.5(2) . .
N6 Mn1 N5 N4 176.6(2) . .
N2 N3 C8 C7 -2.1(4) . .
N2 N3 C8 C9 178.7(3) . 2_655
C10 N5 N4 C9 160.6(3) . .
Mn1 N5 N4 C9 -22.2(4) . .
N2 Mn1 N1 C1 -176.6(3) . .
N1S Mn1 N1 C1 -16.2(3) . .
N5 Mn1 N1 C1 -105.3(3) . .
N2S Mn1 N1 C1 61.4(3) . .
N6 Mn1 N1 C1 123.3(3) . .
N2 Mn1 N1 C5 9.3(2) . .
N1S Mn1 N1 C5 169.7(2) . .
N5 Mn1 N1 C5 80.5(3) . .
N2S Mn1 N1 C5 -112.7(2) . .
N6 Mn1 N1 C5 -50.8(3) . .
N3 N2 C6 C7 -0.3(3) . .
Mn1 N2 C6 C7 -167.3(2) . .
N3 N2 C6 C5 -178.7(3) . .
Mn1 N2 C6 C5 14.3(3) . .
N3 C8 C7 C6 1.8(3) . .
C9 C8 C7 C6 -179.1(3) 2_655 .
N2 C6 C7 C8 -0.9(4) . .
C5 C6 C7 C8 177.2(3) . .
N2 Mn1 N6 C15 -74.2(3) . .
N1S Mn1 N6 C15 112.4(3) . .
N5 Mn1 N6 C15 -176.1(3) . .
N1 Mn1 N6 C15 -17.5(4) . .
N2S Mn1 N6 C15 46.5(3) . .
N2 Mn1 N6 C11 107.6(2) . .
N1S Mn1 N6 C11 -65.8(3) . .
N5 Mn1 N6 C11 5.7(2) . .
N1 Mn1 N6 C11 164.3(2) . .
N2S Mn1 N6 C11 -131.8(3) . .
N5 N4 C9 O9 6.3(5) . .
N5 N4 C9 C8 -173.5(3) . 2_645
C1 N1 C5 C4 1.3(5) . .
Mn1 N1 C5 C4 176.0(2) . .
C1 N1 C5 C6 179.9(3) . .
Mn1 N1 C5 C6 -5.4(3) . .
N2 C6 C5 N1 -5.8(4) . .
C7 C6 C5 N1 176.2(3) . .
N2 C6 C5 C4 172.8(3) . .
C7 C6 C5 C4 -5.2(5) . .
N2 Mn1 N1S C1S 73.1(13) . .
N5 Mn1 N1S C1S 175.4(13) . .
N1 Mn1 N1S C1S 22.3(13) . .
N2S Mn1 N1S C1S -58.1(13) . .
N6 Mn1 N1S C1S -122.9(13) . .
N4 N5 C10 C11 -176.8(3) . .
Mn1 N5 C10 C11 6.1(4) . .
N1 C5 C4 C3 -0.8(5) . .
C6 C5 C4 C3 -179.3(3) . .
C15 N6 C11 C12 -1.2(5) . .
Mn1 N6 C11 C12 177.2(3) . .
C15 N6 C11 C10 176.6(3) . .
Mn1 N6 C11 C10 -5.0(4) . .
N5 C10 C11 N6 -0.3(4) . .
N5 C10 C11 C12 177.5(3) . .
C5 C4 C3 C2 0.5(5) . .
C5 N1 C1 C2 -1.5(5) . .
Mn1 N1 C1 C2 -175.6(3) . .
C15 C14 C13 C12 -1.0(6) . .
Mn1 N1S C1S C2S 12(23) . .
N2 Mn1 N2S C3S 171.5(13) . .
N1S Mn1 N2S C3S -28.8(13) . .
N5 Mn1 N2S C3S 49.3(14) . .
N1 Mn1 N2S C3S -123.5(13) . .
N6 Mn1 N2S C3S 99.0(13) . .
Mn1 N2S C3S C4S -29(31) . .
C11 N6 C15 C14 1.1(6) . .
Mn1 N6 C15 C14 -177.2(3) . .
C13 C14 C15 N6 0.0(6) . .
C4 C3 C2 C1 -0.7(6) . .
N1 C1 C2 C3 1.3(6) . .
C14 C13 C12 C11 0.9(6) . .
N6 C11 C12 C13 0.2(5) . .
C10 C11 C12 C13 -177.4(3) . .
