#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308889.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_4308889
loop_
_publ_author_name
'Shin-ichiro Noro'
'Susumu Kitagawa'
'Takayoshi Nakamura'
'Tatsuo Wada'
_publ_section_title
;
Synthesis and Crystallographic Characterization of Low-Dimensional and
Porous Coordination Compounds Capable of Supramolecular Aromatic
Interaction Using the 4,4'-Azobis(pyridine) Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3960
_journal_page_last               3971
_journal_paper_doi               10.1021/ic048371u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H24 Mn N14 S2'
_chemical_formula_weight         723.69
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_date             'Mon Oct 29 10:39:59 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 101.40(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.593(2)
_cell_length_b                   13.641(2)
_cell_length_c                   22.511(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.5
_cell_volume                     3489.7(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8552
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.74
_refine_diff_density_min         -1.17
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6780
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.0048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00090|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4402
_reflns_number_total             8006
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic048371usi20050228_100055.cif
_cod_data_source_block           {[Mn(NCS)2(azpy)2](azpy)}n
_cod_original_cell_volume        3489.8(8)
_cod_original_formula_sum        'C32 H24 Mn N14 S2 '
_cod_database_code               4308889
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,1/2+z
-x,-y,-z
1/2-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn(1) Mn 0.2500 0.95933(5) 0.2500 0.0291(2) Uani 1.00 d S . .
Mn(2) Mn 0.7500 0.48611(5) 0.2500 0.0302(2) Uani 1.00 d S . .
S(1) S -0.1180(2) 1.0274(2) 0.11542(7) 0.1146(7) Uani 1.00 d . . .
S(2) S 0.3712(1) 0.4405(1) 0.11336(6) 0.0864(5) Uani 1.00 d . . .
N(1) N 0.2500 0.7906(3) 0.2500 0.043(1) Uani 1.00 d S . .
N(2) N 0.2500 1.1301(3) 0.2500 0.056(2) Uani 1.00 d S . .
N(3) N 0.2184(8) 0.4835(5) 0.2324(4) 0.049(3) Uani 0.50 d P . .
N(4) N 0.2090(7) 0.4374(5) 0.2295(4) 0.047(2) Uani 0.50 d P . .
N(5) N 0.3124(3) 0.9668(2) 0.1568(1) 0.0376(8) Uani 1.00 d . . .
N(6) N 0.4460(3) 0.9977(3) -0.0033(1) 0.0455(9) Uani 1.00 d . . .
N(7) N 0.7500 0.3166(3) 0.2500 0.049(1) Uani 1.00 d S . .
N(8) N 0.7500 0.6549(3) 0.2500 0.050(1) Uani 1.00 d S . .
N(9) N 0.7055(8) 1.0082(5) 0.2403(5) 0.053(2) Uani 0.50 d P . .
N(10) N 0.7954(8) 0.9628(5) 0.2608(5) 0.049(2) Uani 0.50 d P . .
N(11) N 0.8178(3) 0.4912(2) 0.1594(1) 0.0390(8) Uani 1.00 d . . .
N(12) N 0.9461(3) 0.5022(2) -0.0028(1) 0.0444(9) Uani 1.00 d . . .
N(13) N -0.0133(4) 0.2331(4) -0.0700(2) 0.084(2) Uani 1.00 d . . .
N(14) N 0.7784(4) 0.2665(3) 0.0368(2) 0.081(2) Uani 1.00 d . . .
N(15) N 0.3523(4) 0.2308(3) 0.0009(2) 0.069(1) Uani 1.00 d . . .
N(16) N 0.4125(4) 0.2693(3) -0.0316(2) 0.073(1) Uani 1.00 d . . .
N(17) N 0.0718(3) 0.9600(2) 0.2008(1) 0.0457(9) Uani 1.00 d . . .
N(18) N 0.5703(3) 0.4845(2) 0.1994(1) 0.0480(10) Uani 1.00 d . . .
C(1) C 0.2222(4) 0.7405(3) 0.1987(2) 0.060(1) Uani 1.00 d . . .
C(2) C 0.2215(5) 0.6391(3) 0.1972(2) 0.078(2) Uani 1.00 d . . .
C(3) C 0.2500 0.5888(4) 0.2500 0.077(3) Uani 1.00 d S . .
C(4) C 0.1898(5) 1.1795(3) 0.2038(2) 0.081(2) Uani 1.00 d . . .
C(5) C 0.1893(7) 1.2831(3) 0.2029(3) 0.113(3) Uani 1.00 d . . .
C(6) C 0.2500 1.3340(5) 0.2500 0.112(4) Uani 1.00 d S . .
C(7) C 0.4275(3) 0.9819(3) 0.1590(2) 0.046(1) Uani 1.00 d . . .
C(8) C 0.4778(3) 0.9918(3) 0.1092(2) 0.051(1) Uani 1.00 d . . .
C(9) C 0.4049(3) 0.9874(3) 0.0525(2) 0.0401(10) Uani 1.00 d . . .
C(10) C 0.2868(3) 0.9728(3) 0.0487(2) 0.049(1) Uani 1.00 d . . .
C(11) C 0.2450(3) 0.9630(3) 0.1016(2) 0.046(1) Uani 1.00 d . . .
C(12) C 0.6506(4) 0.2660(3) 0.2446(2) 0.067(2) Uani 1.00 d . . .
C(13) C 0.6488(6) 0.1637(3) 0.2447(3) 0.085(2) Uani 1.00 d . . .
C(14) C 0.7500 0.1134(4) 0.2500 0.085(3) Uani 1.00 d S . .
C(15) C 0.6501(5) 0.7054(3) 0.2417(2) 0.071(2) Uani 1.00 d . . .
C(16) C 0.6482(6) 0.8077(4) 0.2428(3) 0.100(2) Uani 1.00 d . . .
C(17) C 0.7500 0.8577(5) 0.2500 0.101(3) Uani 1.00 d S . .
C(18) C 0.9328(3) 0.4783(3) 0.1601(2) 0.046(1) Uani 1.00 d . . .
C(19) C 0.9816(3) 0.4806(3) 0.1087(2) 0.046(1) Uani 1.00 d . . .
C(20) C 0.9071(3) 0.4979(3) 0.0537(2) 0.0382(10) Uani 1.00 d . . .
C(21) C 0.7891(3) 0.5115(3) 0.0523(2) 0.047(1) Uani 1.00 d . . .
C(22) C 0.7488(3) 0.5082(3) 0.1060(2) 0.045(1) Uani 1.00 d . . .
C(23) C 0.0348(5) 0.2215(5) -0.0109(3) 0.092(2) Uani 1.00 d . . .
C(24) C 0.1529(5) 0.2201(4) 0.0126(2) 0.080(2) Uani 1.00 d . . .
C(25) C 0.2291(4) 0.2321(3) -0.0261(2) 0.061(1) Uani 1.00 d . . .
C(26) C 0.1851(4) 0.2438(4) -0.0865(2) 0.073(2) Uani 1.00 d . . .
C(27) C 0.0641(5) 0.2435(4) -0.1062(2) 0.078(2) Uani 1.00 d . . .
C(28) C 0.7303(5) 0.2896(4) -0.0199(3) 0.083(2) Uani 1.00 d . . .
C(29) C 0.6119(5) 0.2920(4) -0.0428(3) 0.079(2) Uani 1.00 d . . .
C(30) C 0.5363(4) 0.2682(3) -0.0052(2) 0.063(1) Uani 1.00 d . . .
C(31) C 0.5839(4) 0.2444(4) 0.0544(3) 0.073(2) Uani 1.00 d . . .
C(32) C 0.7035(5) 0.2453(4) 0.0729(3) 0.079(2) Uani 1.00 d . . .
C(33) C -0.0079(4) 0.9879(3) 0.1648(2) 0.049(1) Uani 1.00 d . . .
C(34) C 0.4863(3) 0.4666(3) 0.1632(2) 0.042(1) Uani 1.00 d . . .
H(1) H 0.2021 0.7755 0.1615 0.0723 Uiso 1.00 calc . . .
H(2) H 0.2010 0.6053 0.1595 0.0937 Uiso 1.00 calc . . .
H(3) H 0.1452 1.1446 0.1705 0.0971 Uiso 1.00 calc . . .
H(4) H 0.1461 1.3170 0.1685 0.1343 Uiso 1.00 calc . . .
H(5) H 0.4776 0.9861 0.1979 0.0553 Uiso 1.00 calc . . .
H(6) H 0.5602 1.0014 0.1132 0.0607 Uiso 1.00 calc . . .
H(7) H 0.2349 0.9695 0.0103 0.0582 Uiso 1.00 calc . . .
H(8) H 0.1628 0.9528 0.0985 0.0554 Uiso 1.00 calc . . .
H(9) H 0.5781 0.3008 0.2405 0.0801 Uiso 1.00 calc . . .
H(10) H 0.5760 0.1296 0.2413 0.1020 Uiso 1.00 calc . . .
H(11) H 0.5775 0.6706 0.2346 0.0853 Uiso 1.00 calc . . .
H(12) H 0.5753 0.8416 0.2387 0.1205 Uiso 1.00 calc . . .
H(13) H 0.9838 0.4669 0.1981 0.0551 Uiso 1.00 calc . . .
H(14) H 1.0635 0.4705 0.1110 0.0554 Uiso 1.00 calc . . .
H(15) H 0.7362 0.5230 0.0150 0.0560 Uiso 1.00 calc . . .
H(16) H 0.6672 0.5187 0.1047 0.0541 Uiso 1.00 calc . . .
H(17) H -0.0174 0.2145 0.0165 0.1104 Uiso 1.00 calc . . .
H(18) H 0.1813 0.2113 0.0549 0.0964 Uiso 1.00 calc . . .
H(19) H 0.2362 0.2521 -0.1143 0.0874 Uiso 1.00 calc . . .
H(20) H 0.0341 0.2516 -0.1483 0.0930 Uiso 1.00 calc . . .
H(21) H 0.7819 0.3060 -0.0465 0.0986 Uiso 1.00 calc . . .
H(22) H 0.5825 0.3100 -0.0839 0.0943 Uiso 1.00 calc . . .
H(23) H 0.5345 0.2278 0.0820 0.0879 Uiso 1.00 calc . . .
H(24) H 0.7351 0.2300 0.1141 0.0939 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.337 0.728
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Mn(1) N(2) 180.0 . . . yes
N(1) Mn(1) N(5) 92.48(7) . . . yes
N(1) Mn(1) N(5) 92.48(7) . . 4_555 yes
N(1) Mn(1) N(17) 90.23(9) . . . yes
N(1) Mn(1) N(17) 90.23(9) . . 4_555 yes
N(2) Mn(1) N(5) 87.52(7) . . . yes
N(2) Mn(1) N(5) 87.52(7) . . 4_555 yes
N(2) Mn(1) N(17) 89.77(9) . . . yes
N(2) Mn(1) N(17) 89.77(9) . . 4_555 yes
N(5) Mn(1) N(5) 175.0(1) . . 4_555 yes
N(5) Mn(1) N(17) 88.5(1) . . . yes
N(5) Mn(1) N(17) 91.5(1) . . 4_555 yes
N(5) Mn(1) N(17) 91.5(1) 4_555 . . yes
N(5) Mn(1) N(17) 88.5(1) 4_555 . 4_555 yes
N(17) Mn(1) N(17) 179.5(2) . . 4_555 yes
N(7) Mn(2) N(8) 180.0 . . . yes
N(7) Mn(2) N(11) 91.72(8) . . . yes
N(7) Mn(2) N(11) 91.72(8) . . 4_655 yes
N(7) Mn(2) N(18) 89.42(9) . . . yes
N(7) Mn(2) N(18) 89.42(9) . . 4_655 yes
N(8) Mn(2) N(11) 88.28(8) . . . yes
N(8) Mn(2) N(11) 88.28(8) . . 4_655 yes
N(8) Mn(2) N(18) 90.58(9) . . . yes
N(8) Mn(2) N(18) 90.58(9) . . 4_655 yes
N(11) Mn(2) N(11) 176.6(2) . . 4_655 yes
N(11) Mn(2) N(18) 89.7(1) . . . yes
N(11) Mn(2) N(18) 90.3(1) . . 4_655 yes
N(11) Mn(2) N(18) 90.3(1) 4_655 . . yes
N(11) Mn(2) N(18) 89.7(1) 4_655 . 4_655 yes
N(18) Mn(2) N(18) 178.8(2) . . 4_655 yes
Mn(1) N(1) C(1) 121.0(2) . . . yes
Mn(1) N(1) C(1) 121.0(2) . . 4_555 yes
Mn(1) N(1) C(2) 150.5(1) . . . yes
Mn(1) N(1) C(2) 150.5(1) . . 4_555 yes
C(1) N(1) C(1) 118.0(5) . . 4_555 yes
C(1) N(1) C(2) 29.5(2) . . . yes
C(1) N(1) C(2) 88.5(3) . . 4_555 yes
C(1) N(1) C(2) 88.5(3) 4_555 . . yes
C(1) N(1) C(2) 29.5(2) 4_555 . 4_555 yes
C(2) N(1) C(2) 59.0(3) . . 4_555 yes
Mn(1) N(2) C(4) 120.8(3) . . . yes
Mn(1) N(2) C(4) 120.8(3) . . 4_555 yes
Mn(1) N(2) C(5) 151.2(2) . . . yes
Mn(1) N(2) C(5) 151.2(2) . . 4_555 yes
C(4) N(2) C(4) 118.4(6) . . 4_555 yes
C(4) N(2) C(5) 30.4(3) . . . yes
C(4) N(2) C(5) 88.0(4) . . 4_555 yes
C(4) N(2) C(5) 88.0(4) 4_555 . . yes
C(4) N(2) C(5) 30.4(3) 4_555 . 4_555 yes
C(5) N(2) C(5) 57.7(4) . . 4_555 yes
N(3) N(3) N(4) 99(1) 4_555 . . yes
N(3) N(3) N(4) 30.3(3) 4_555 . 4_555 yes
N(3) N(3) C(2) 103.0(4) 4_555 . . yes
N(3) N(3) C(3) 71.4(3) 4_555 . . yes
N(3) N(3) C(6) 76.7(2) 4_555 . 1_545 yes
N(4) N(3) N(4) 69(1) . . 4_555 yes
N(4) N(3) C(2) 154(1) . . . yes
N(4) N(3) C(3) 170(1) . . . yes
N(4) N(3) C(6) 23(1) . . 1_545 yes
N(4) N(3) C(2) 131.1(5) 4_555 . . yes
N(4) N(3) C(3) 101.7(4) 4_555 . . yes
N(4) N(3) C(6) 46.4(4) 4_555 . 1_545 yes
C(2) N(3) C(3) 35.4(2) . . . yes
C(2) N(3) C(6) 164.2(5) . . 1_545 yes
C(3) N(3) C(6) 148.1(5) . . 1_545 yes
N(3) N(4) N(3) 49(1) . . 4_555 yes
N(3) N(4) N(4) 80(1) . . 4_555 yes
N(3) N(4) C(3) 6(1) . . . yes
N(3) N(4) C(5) 168(1) . . 1_545 yes
N(3) N(4) C(6) 147(1) . . 1_545 yes
N(3) N(4) N(4) 30.3(3) 4_555 . 4_555 yes
N(3) N(4) C(3) 43.7(3) 4_555 . . yes
N(3) N(4) C(5) 133.9(5) 4_555 . 1_545 yes
N(3) N(4) C(6) 97.5(5) 4_555 . 1_545 yes
N(4) N(4) C(3) 74.0(2) 4_555 . . yes
N(4) N(4) C(5) 103.7(3) 4_555 . 1_545 yes
N(4) N(4) C(6) 67.2(3) 4_555 . 1_545 yes
C(3) N(4) C(5) 171.9(5) . . 1_545 yes
C(3) N(4) C(6) 141.2(5) . . 1_545 yes
C(5) N(4) C(6) 37.3(3) 1_545 . 1_545 yes
Mn(1) N(5) C(7) 116.8(2) . . . yes
Mn(1) N(5) C(8) 144.9(2) . . . yes
Mn(1) N(5) C(10) 155.5(2) . . . yes
Mn(1) N(5) C(11) 127.1(2) . . . yes
C(7) N(5) C(8) 28.1(2) . . . yes
C(7) N(5) C(10) 87.5(2) . . . yes
C(7) N(5) C(11) 116.0(3) . . . yes
C(8) N(5) C(10) 59.4(1) . . . yes
C(8) N(5) C(11) 87.9(2) . . . yes
C(10) N(5) C(11) 28.5(2) . . . yes
N(6) N(6) C(9) 113.8(4) 3_675 . . yes
N(6) N(6) C(9) 36.0(2) 3_675 . 3_675 yes
N(6) N(6) C(10) 144.1(4) 3_675 . . yes
C(9) N(6) C(9) 149.7(2) . . 3_675 yes
C(9) N(6) C(10) 30.5(2) . . . yes
C(9) N(6) C(10) 177.1(2) 3_675 . . yes
Mn(2) N(7) C(12) 121.3(3) . . . yes
Mn(2) N(7) C(12) 121.3(3) . . 4_655 yes
Mn(2) N(7) C(13) 151.0(2) . . . yes
Mn(2) N(7) C(13) 151.0(2) . . 4_655 yes
C(12) N(7) C(12) 117.3(5) . . 4_655 yes
C(12) N(7) C(13) 29.7(3) . . . yes
C(12) N(7) C(13) 87.6(3) . . 4_655 yes
C(12) N(7) C(13) 87.6(3) 4_655 . . yes
C(12) N(7) C(13) 29.7(3) 4_655 . 4_655 yes
C(13) N(7) C(13) 58.0(3) . . 4_655 yes
Mn(2) N(8) C(15) 121.3(3) . . . yes
Mn(2) N(8) C(15) 121.3(3) . . 4_655 yes
Mn(2) N(8) C(16) 150.9(2) . . . yes
Mn(2) N(8) C(16) 150.9(2) . . 4_655 yes
C(15) N(8) C(15) 117.5(5) . . 4_655 yes
C(15) N(8) C(16) 29.7(3) . . . yes
C(15) N(8) C(16) 87.8(3) . . 4_655 yes
C(15) N(8) C(16) 87.8(3) 4_655 . . yes
C(15) N(8) C(16) 29.7(3) 4_655 . 4_655 yes
C(16) N(8) C(16) 58.2(4) . . 4_655 yes
N(9) N(9) N(10) 30.5(3) 4_655 . . yes
N(9) N(9) N(10) 91(1) 4_655 . 4_655 yes
N(9) N(9) C(13) 105.0(4) 4_655 . 1_565 yes
N(9) N(9) C(14) 70.1(3) 4_655 . 1_565 yes
N(9) N(9) C(17) 75.8(2) 4_655 . . yes
N(10) N(9) N(10) 60(1) . . 4_655 yes
N(10) N(9) C(13) 134.7(5) . . 1_565 yes
N(10) N(9) C(14) 100.6(5) . . 1_565 yes
N(10) N(9) C(17) 45.3(3) . . . yes
N(10) N(9) C(13) 161(1) 4_655 . 1_565 yes
N(10) N(9) C(14) 161(1) 4_655 . 1_565 yes
N(10) N(9) C(17) 15(1) 4_655 . . yes
C(13) N(9) C(14) 36.2(2) 1_565 . 1_565 yes
C(13) N(9) C(17) 170.5(6) 1_565 . . yes
C(14) N(9) C(17) 145.9(6) 1_565 . . yes
N(9) N(10) N(9) 58(1) . . 4_655 yes
N(9) N(10) N(10) 30.5(3) . . 4_655 yes
N(9) N(10) C(14) 45.0(4) . . 1_565 yes
N(9) N(10) C(16) 134.8(5) . . 4_655 yes
N(9) N(10) C(17) 100.0(5) . . . yes
N(9) N(10) N(10) 88(1) 4_655 . 4_655 yes
N(9) N(10) C(14) 13(1) 4_655 . 1_565 yes
N(9) N(10) C(16) 162(1) 4_655 . 4_655 yes
N(9) N(10) C(17) 158(1) 4_655 . . yes
N(10) N(10) C(14) 75.4(2) 4_655 . 1_565 yes
N(10) N(10) C(16) 104.7(4) 4_655 . 4_655 yes
N(10) N(10) C(17) 69.6(3) 4_655 . . yes
C(14) N(10) C(16) 170.4(6) 1_565 . 4_655 yes
C(14) N(10) C(17) 145.0(5) 1_565 . . yes
C(16) N(10) C(17) 36.5(2) 4_655 . . yes
Mn(2) N(11) C(18) 119.5(2) . . . yes
Mn(2) N(11) C(21) 152.4(2) . . . yes
Mn(2) N(11) C(22) 123.5(2) . . . yes
C(18) N(11) C(21) 88.1(2) . . . yes
C(18) N(11) C(22) 117.1(3) . . . yes
C(21) N(11) C(22) 28.9(2) . . . yes
N(12) N(12) C(20) 113.5(4) 3_765 . . yes
N(12) N(12) C(20) 36.1(2) 3_765 . 3_765 yes
C(20) N(12) C(20) 149.6(2) . . 3_765 yes
C(23) N(13) C(27) 114.7(5) . . . yes
C(28) N(14) C(29) 28.2(3) . . . yes
C(28) N(14) C(31) 87.6(3) . . . yes
C(28) N(14) C(32) 116.0(5) . . . yes
C(29) N(14) C(31) 59.5(2) . . . yes
C(29) N(14) C(32) 87.8(3) . . . yes
C(31) N(14) C(32) 28.3(3) . . . yes
N(16) N(15) C(24) 140.6(4) . . . yes
N(16) N(15) C(25) 112.2(4) . . . yes
N(16) N(15) C(30) 36.7(3) . . . yes
C(24) N(15) C(25) 31.0(2) . . . yes
C(24) N(15) C(30) 169.9(3) . . . yes
C(25) N(15) C(30) 148.9(4) . . . yes
N(15) N(16) C(25) 36.9(3) . . . yes
N(15) N(16) C(29) 142.6(4) . . . yes
N(15) N(16) C(30) 112.8(4) . . . yes
C(25) N(16) C(29) 173.6(3) . . . yes
C(25) N(16) C(30) 149.8(4) . . . yes
C(29) N(16) C(30) 30.8(3) . . . yes
Mn(1) N(17) C(33) 155.6(3) . . . yes
Mn(2) N(18) C(34) 162.4(3) . . . yes
N(1) C(1) C(1) 31.0(2) . . 4_555 yes
N(1) C(1) C(2) 122.3(4) . . . yes
N(1) C(1) C(3) 92.2(3) . . . yes
C(1) C(1) C(2) 91.3(3) 4_555 . . yes
C(1) C(1) C(3) 61.2(1) 4_555 . . yes
C(2) C(1) C(3) 30.1(3) . . . yes
N(1) C(2) N(3) 130.6(3) . . . yes
N(1) C(2) C(1) 28.2(2) . . . yes
N(1) C(2) C(2) 60.5(1) . . 4_555 yes
N(1) C(2) C(3) 90.9(3) . . . yes
N(3) C(2) C(1) 158.1(5) . . . yes
N(3) C(2) C(2) 70.5(2) . . 4_555 yes
N(3) C(2) C(3) 40.4(3) . . . yes
C(1) C(2) C(2) 88.7(3) . . 4_555 yes
C(1) C(2) C(3) 119.1(5) . . . yes
C(2) C(2) C(3) 30.4(3) 4_555 . . yes
N(3) C(3) N(3) 37.2(6) . . 4_555 yes
N(3) C(3) N(4) 2.8(5) . . . yes
N(3) C(3) N(4) 34.6(3) . . 4_555 yes
N(3) C(3) C(1) 134.4(3) . . . yes
N(3) C(3) C(1) 164.0(4) . . 4_555 yes
N(3) C(3) C(2) 104.2(4) . . . yes
N(3) C(3) C(2) 135.5(5) . . 4_555 yes
N(3) C(3) N(4) 34.6(3) 4_555 . . yes
N(3) C(3) N(4) 2.8(5) 4_555 . 4_555 yes
N(3) C(3) C(1) 164.0(4) 4_555 . . yes
N(3) C(3) C(1) 134.4(3) 4_555 . 4_555 yes
N(3) C(3) C(2) 135.5(5) 4_555 . . yes
N(3) C(3) C(2) 104.2(4) 4_555 . 4_555 yes
N(4) C(3) N(4) 32.1(4) . . 4_555 yes
N(4) C(3) C(1) 137.2(2) . . . yes
N(4) C(3) C(1) 161.9(3) . . 4_555 yes
N(4) C(3) C(2) 107.0(3) . . . yes
N(4) C(3) C(2) 132.8(4) . . 4_555 yes
N(4) C(3) C(1) 161.9(3) 4_555 . . yes
N(4) C(3) C(1) 137.2(2) 4_555 . 4_555 yes
N(4) C(3) C(2) 132.8(4) 4_555 . . yes
N(4) C(3) C(2) 107.0(3) 4_555 . 4_555 yes
C(1) C(3) C(1) 57.6(2) . . 4_555 yes
C(1) C(3) C(2) 30.8(2) . . . yes
C(1) C(3) C(2) 88.4(3) . . 4_555 yes
C(1) C(3) C(2) 88.4(3) 4_555 . . yes
C(1) C(3) C(2) 30.8(2) 4_555 . 4_555 yes
C(2) C(3) C(2) 119.2(5) . . 4_555 yes
N(2) C(4) C(4) 30.8(3) . . 4_555 yes
N(2) C(4) C(5) 121.5(6) . . . yes
N(2) C(4) C(6) 92.5(3) . . . yes
C(4) C(4) C(5) 90.7(4) 4_555 . . yes
C(4) C(4) C(6) 61.7(1) 4_555 . . yes
C(5) C(4) C(6) 29.0(4) . . . yes
N(2) C(5) N(4) 135.7(4) . . 1_565 yes
N(2) C(5) C(4) 28.1(3) . . . yes
N(2) C(5) C(5) 61.2(2) . . 4_555 yes
N(2) C(5) C(6) 92.2(4) . . . yes
N(4) C(5) C(4) 163.4(6) 1_565 . . yes
N(4) C(5) C(5) 74.7(3) 1_565 . 4_555 yes
N(4) C(5) C(6) 43.7(3) 1_565 . . yes
C(4) C(5) C(5) 89.3(4) . . 4_555 yes
C(4) C(5) C(6) 120.4(6) . . . yes
C(5) C(5) C(6) 31.1(3) 4_555 . . yes
N(3) C(6) N(3) 26.7(4) 1_565 . 4_565 yes
N(3) C(6) N(4) 9.5(4) 1_565 . 1_565 yes
N(3) C(6) N(4) 36.1(3) 1_565 . 4_565 yes
N(3) C(6) C(4) 138.6(2) 1_565 . . yes
N(3) C(6) C(4) 164.7(3) 1_565 . 4_555 yes
N(3) C(6) C(5) 108.0(4) 1_565 . . yes
N(3) C(6) C(5) 134.1(4) 1_565 . 4_555 yes
N(3) C(6) N(4) 36.1(3) 4_565 . 1_565 yes
N(3) C(6) N(4) 9.5(4) 4_565 . 4_565 yes
N(3) C(6) C(4) 164.7(3) 4_565 . . yes
N(3) C(6) C(4) 138.6(2) 4_565 . 4_555 yes
N(3) C(6) C(5) 134.1(4) 4_565 . . yes
N(3) C(6) C(5) 108.0(4) 4_565 . 4_555 yes
N(4) C(6) N(4) 45.6(6) 1_565 . 4_565 yes
N(4) C(6) C(4) 129.4(3) 1_565 . . yes
N(4) C(6) C(4) 171.7(4) 1_565 . 4_555 yes
N(4) C(6) C(5) 98.9(4) 1_565 . . yes
N(4) C(6) C(5) 142.8(5) 1_565 . 4_555 yes
N(4) C(6) C(4) 171.7(4) 4_565 . . yes
N(4) C(6) C(4) 129.4(3) 4_565 . 4_555 yes
N(4) C(6) C(5) 142.8(5) 4_565 . . yes
N(4) C(6) C(5) 98.9(4) 4_565 . 4_555 yes
C(4) C(6) C(4) 56.5(3) . . 4_555 yes
C(4) C(6) C(5) 30.7(3) . . . yes
C(4) C(6) C(5) 87.2(4) . . 4_555 yes
C(4) C(6) C(5) 87.2(4) 4_555 . . yes
C(4) C(6) C(5) 30.7(3) 4_555 . 4_555 yes
C(5) C(6) C(5) 117.8(7) . . 4_555 yes
N(5) C(7) C(8) 124.4(3) . . . yes
N(5) C(7) C(9) 93.2(2) . . . yes
N(5) C(7) C(11) 31.9(2) . . . yes
C(8) C(7) C(9) 31.2(2) . . . yes
C(8) C(7) C(11) 92.5(3) . . . yes
C(9) C(7) C(11) 61.3(2) . . . yes
N(5) C(8) C(7) 27.5(2) . . . yes
N(5) C(8) C(9) 90.5(2) . . . yes
N(5) C(8) C(10) 60.2(1) . . . yes
C(7) C(8) C(9) 118.0(3) . . . yes
C(7) C(8) C(10) 87.7(3) . . . yes
C(9) C(8) C(10) 30.3(2) . . . yes
N(6) C(9) N(6) 30.3(2) . . 3_675 yes
N(6) C(9) C(7) 154.4(3) . . . yes
N(6) C(9) C(8) 123.6(3) . . . yes
N(6) C(9) C(10) 117.3(3) . . . yes
N(6) C(9) C(11) 148.2(3) . . . yes
N(6) C(9) C(7) 124.3(2) 3_675 . . yes
N(6) C(9) C(8) 93.5(3) 3_675 . . yes
N(6) C(9) C(10) 147.3(3) 3_675 . . yes
N(6) C(9) C(11) 176.7(2) 3_675 . . yes
C(7) C(9) C(8) 30.8(2) . . . yes
C(7) C(9) C(10) 88.2(2) . . . yes
C(7) C(9) C(11) 57.4(2) . . . yes
C(8) C(9) C(10) 119.0(3) . . . yes
C(8) C(9) C(11) 88.2(2) . . . yes
C(10) C(9) C(11) 30.9(2) . . . yes
N(5) C(10) N(6) 123.3(2) . . . yes
N(5) C(10) C(8) 60.4(1) . . . yes
N(5) C(10) C(9) 91.1(2) . . . yes
N(5) C(10) C(11) 27.4(2) . . . yes
N(6) C(10) C(8) 62.9(2) . . . yes
N(6) C(10) C(9) 32.2(2) . . . yes
N(6) C(10) C(11) 150.7(3) . . . yes
C(8) C(10) C(9) 30.7(2) . . . yes
C(8) C(10) C(11) 87.8(3) . . . yes
C(9) C(10) C(11) 118.5(3) . . . yes
N(5) C(11) C(7) 32.1(2) . . . yes
N(5) C(11) C(9) 93.4(2) . . . yes
N(5) C(11) C(10) 124.1(3) . . . yes
C(7) C(11) C(9) 61.3(2) . . . yes
C(7) C(11) C(10) 91.9(3) . . . yes
C(9) C(11) C(10) 30.6(2) . . . yes
N(7) C(12) C(12) 31.3(3) . . 4_655 yes
N(7) C(12) C(13) 122.2(5) . . . yes
N(7) C(12) C(14) 92.7(3) . . . yes
C(12) C(12) C(13) 90.9(3) 4_655 . . yes
C(12) C(12) C(14) 61.4(1) 4_655 . . yes
C(13) C(12) C(14) 29.5(3) . . . yes
N(7) C(13) N(9) 133.5(4) . . 1_545 yes
N(7) C(13) C(12) 28.1(3) . . . yes
N(7) C(13) C(13) 61.0(2) . . 4_655 yes
N(7) C(13) C(14) 91.7(4) . . . yes
N(9) C(13) C(12) 161.3(5) 1_545 . . yes
N(9) C(13) C(13) 72.7(3) 1_545 . 4_655 yes
N(9) C(13) C(14) 42.1(3) 1_545 . . yes
C(12) C(13) C(13) 89.1(3) . . 4_655 yes
C(12) C(13) C(14) 119.8(5) . . . yes
C(13) C(13) C(14) 30.7(3) 4_655 . . yes
N(9) C(14) N(9) 39.8(7) 1_545 . 4_645 yes
N(9) C(14) N(10) 34.4(3) 1_545 . 1_545 yes
N(9) C(14) N(10) 5.3(5) 1_545 . 4_645 yes
N(9) C(14) C(12) 132.1(4) 1_545 . . yes
N(9) C(14) C(12) 168.6(4) 1_545 . 4_655 yes
N(9) C(14) C(13) 101.7(4) 1_545 . . yes
N(9) C(14) C(13) 139.2(5) 1_545 . 4_655 yes
N(9) C(14) N(10) 5.3(5) 4_645 . 1_545 yes
N(9) C(14) N(10) 34.4(3) 4_645 . 4_645 yes
N(9) C(14) C(12) 168.6(4) 4_645 . . yes
N(9) C(14) C(12) 132.1(4) 4_645 . 4_655 yes
N(9) C(14) C(13) 139.2(5) 4_645 . . yes
N(9) C(14) C(13) 101.7(4) 4_645 . 4_655 yes
N(10) C(14) N(10) 29.1(5) 1_545 . 4_645 yes
N(10) C(14) C(12) 164.3(3) 1_545 . . yes
N(10) C(14) C(12) 137.5(3) 1_545 . 4_655 yes
N(10) C(14) C(13) 134.1(4) 1_545 . . yes
N(10) C(14) C(13) 106.9(4) 1_545 . 4_655 yes
N(10) C(14) C(12) 137.5(3) 4_645 . . yes
N(10) C(14) C(12) 164.3(3) 4_645 . 4_655 yes
N(10) C(14) C(13) 106.9(4) 4_645 . . yes
N(10) C(14) C(13) 134.1(4) 4_645 . 4_655 yes
C(12) C(14) C(12) 57.2(3) . . 4_655 yes
C(12) C(14) C(13) 30.7(3) . . . yes
C(12) C(14) C(13) 87.9(4) . . 4_655 yes
C(12) C(14) C(13) 87.9(4) 4_655 . . yes
C(12) C(14) C(13) 30.7(3) 4_655 . 4_655 yes
C(13) C(14) C(13) 118.6(6) . . 4_655 yes
N(8) C(15) C(15) 31.3(3) . . 4_655 yes
N(8) C(15) C(16) 122.2(5) . . . yes
N(8) C(15) C(17) 92.6(3) . . . yes
C(15) C(15) C(16) 90.9(4) 4_655 . . yes
C(15) C(15) C(17) 61.3(1) 4_655 . . yes
C(16) C(15) C(17) 29.6(3) . . . yes
N(8) C(16) N(10) 133.6(4) . . 4_655 yes
N(8) C(16) C(15) 28.1(3) . . . yes
N(8) C(16) C(16) 60.9(2) . . 4_655 yes
N(8) C(16) C(17) 91.4(4) . . . yes
N(10) C(16) C(15) 161.1(5) 4_655 . . yes
N(10) C(16) C(16) 72.9(3) 4_655 . 4_655 yes
N(10) C(16) C(17) 42.5(3) 4_655 . . yes
C(15) C(16) C(16) 89.0(4) . . 4_655 yes
C(15) C(16) C(17) 119.6(6) . . . yes
C(16) C(16) C(17) 30.5(3) 4_655 . . yes
N(9) C(17) N(9) 28.4(5) . . 4_655 yes
N(9) C(17) N(10) 34.6(3) . . . yes
N(9) C(17) N(10) 6.3(5) . . 4_655 yes
N(9) C(17) C(15) 137.5(3) . . . yes
N(9) C(17) C(15) 164.6(3) . . 4_655 yes
N(9) C(17) C(16) 106.8(4) . . . yes
N(9) C(17) C(16) 134.0(4) . . 4_655 yes
N(9) C(17) N(10) 6.3(5) 4_655 . . yes
N(9) C(17) N(10) 34.6(3) 4_655 . 4_655 yes
N(9) C(17) C(15) 164.6(3) 4_655 . . yes
N(9) C(17) C(15) 137.5(3) 4_655 . 4_655 yes
N(9) C(17) C(16) 134.0(4) 4_655 . . yes
N(9) C(17) C(16) 106.8(4) 4_655 . 4_655 yes
N(10) C(17) N(10) 40.9(7) . . 4_655 yes
N(10) C(17) C(15) 169.2(4) . . . yes
N(10) C(17) C(15) 131.5(3) . . 4_655 yes
N(10) C(17) C(16) 139.6(5) . . . yes
N(10) C(17) C(16) 101.0(4) . . 4_655 yes
N(10) C(17) C(15) 131.5(3) 4_655 . . yes
N(10) C(17) C(15) 169.2(4) 4_655 . 4_655 yes
N(10) C(17) C(16) 101.0(4) 4_655 . . yes
N(10) C(17) C(16) 139.6(5) 4_655 . 4_655 yes
C(15) C(17) C(15) 57.3(3) . . 4_655 yes
C(15) C(17) C(16) 30.8(3) . . . yes
C(15) C(17) C(16) 88.1(4) . . 4_655 yes
C(15) C(17) C(16) 88.1(4) 4_655 . . yes
C(15) C(17) C(16) 30.8(3) 4_655 . 4_655 yes
C(16) C(17) C(16) 119.0(6) . . 4_655 yes
N(11) C(18) C(19) 123.8(3) . . . yes
N(11) C(18) C(20) 92.7(2) . . . yes
N(11) C(18) C(22) 31.2(2) . . . yes
C(19) C(18) C(20) 31.1(2) . . . yes
C(19) C(18) C(22) 92.5(3) . . . yes
C(20) C(18) C(22) 61.4(2) . . . yes
C(18) C(19) C(20) 117.8(3) . . . yes
C(18) C(19) C(21) 87.4(2) . . . yes
C(20) C(19) C(21) 30.4(2) . . . yes
N(12) C(20) N(12) 30.4(2) . . 3_765 yes
N(12) C(20) C(18) 154.6(3) . . . yes
N(12) C(20) C(19) 123.4(3) . . . yes
N(12) C(20) C(21) 117.5(3) . . . yes
N(12) C(20) C(22) 148.1(3) . . . yes
N(12) C(20) C(18) 124.2(2) 3_765 . . yes
N(12) C(20) C(19) 93.2(2) 3_765 . . yes
N(12) C(20) C(21) 147.7(3) 3_765 . . yes
N(12) C(20) C(22) 176.4(2) 3_765 . . yes
C(18) C(20) C(19) 31.1(2) . . . yes
C(18) C(20) C(21) 87.9(2) . . . yes
C(18) C(20) C(22) 57.3(1) . . . yes
C(19) C(20) C(21) 119.1(3) . . . yes
C(19) C(20) C(22) 88.5(2) . . . yes
C(21) C(20) C(22) 30.6(2) . . . yes
N(11) C(21) C(19) 60.7(1) . . . yes
N(11) C(21) C(20) 91.3(2) . . . yes
N(11) C(21) C(22) 27.7(2) . . . yes
C(19) C(21) C(20) 30.6(2) . . . yes
C(19) C(21) C(22) 88.3(2) . . . yes
C(20) C(21) C(22) 118.9(3) . . . yes
N(11) C(22) C(18) 31.7(2) . . . yes
N(11) C(22) C(20) 93.0(2) . . . yes
N(11) C(22) C(21) 123.4(3) . . . yes
C(18) C(22) C(20) 61.2(2) . . . yes
C(18) C(22) C(21) 91.7(3) . . . yes
C(20) C(22) C(21) 30.5(2) . . . yes
N(13) C(23) C(24) 124.9(5) . . . yes
N(13) C(23) C(25) 94.1(4) . . . yes
N(13) C(23) C(27) 32.5(3) . . . yes
C(24) C(23) C(25) 30.8(3) . . . yes
C(24) C(23) C(27) 92.4(4) . . . yes
C(25) C(23) C(27) 61.6(2) . . . yes
N(15) C(24) C(23) 151.1(4) . . . yes
N(15) C(24) C(25) 32.8(3) . . . yes
N(15) C(24) C(26) 63.1(2) . . . yes
C(23) C(24) C(25) 118.4(5) . . . yes
C(23) C(24) C(26) 88.0(4) . . . yes
C(25) C(24) C(26) 30.4(3) . . . yes
N(15) C(25) N(16) 30.8(2) . . . yes
N(15) C(25) C(23) 147.1(4) . . . yes
N(15) C(25) C(24) 116.3(5) . . . yes
N(15) C(25) C(26) 124.5(4) . . . yes
N(15) C(25) C(27) 155.6(4) . . . yes
N(16) C(25) C(23) 169.1(3) . . . yes
N(16) C(25) C(24) 144.3(4) . . . yes
N(16) C(25) C(26) 95.2(3) . . . yes
N(16) C(25) C(27) 125.8(3) . . . yes
C(23) C(25) C(24) 30.8(3) . . . yes
C(23) C(25) C(26) 88.4(3) . . . yes
C(23) C(25) C(27) 57.3(2) . . . yes
C(24) C(25) C(26) 119.2(5) . . . yes
C(24) C(25) C(27) 88.1(3) . . . yes
C(26) C(25) C(27) 31.1(3) . . . yes
C(24) C(26) C(25) 30.4(3) . . . yes
C(24) C(26) C(27) 87.9(3) . . . yes
C(25) C(26) C(27) 118.3(4) . . . yes
N(13) C(27) C(23) 32.8(3) . . . yes
N(13) C(27) C(25) 93.9(4) . . . yes
N(13) C(27) C(26) 124.5(5) . . . yes
C(23) C(27) C(25) 61.1(2) . . . yes
C(23) C(27) C(26) 91.7(4) . . . yes
C(25) C(27) C(26) 30.6(3) . . . yes
N(14) C(28) C(29) 124.6(5) . . . yes
N(14) C(28) C(30) 93.8(4) . . . yes
N(14) C(28) C(32) 32.1(3) . . . yes
C(29) C(28) C(30) 30.8(3) . . . yes
C(29) C(28) C(32) 92.5(4) . . . yes
C(30) C(28) C(32) 61.7(2) . . . yes
N(14) C(29) N(16) 123.8(3) . . . yes
N(14) C(29) C(28) 27.2(3) . . . yes
N(14) C(29) C(30) 91.3(4) . . . yes
N(14) C(29) C(31) 60.2(2) . . . yes
N(16) C(29) C(28) 151.0(4) . . . yes
N(16) C(29) C(30) 32.5(3) . . . yes
N(16) C(29) C(31) 63.6(2) . . . yes
C(28) C(29) C(30) 118.5(5) . . . yes
C(28) C(29) C(31) 87.4(4) . . . yes
C(30) C(29) C(31) 31.1(3) . . . yes
N(15) C(30) N(16) 30.5(2) . . . yes
N(15) C(30) C(28) 172.5(3) . . . yes
N(15) C(30) C(29) 146.1(4) . . . yes
N(15) C(30) C(31) 95.2(4) . . . yes
N(15) C(30) C(32) 125.4(3) . . . yes
N(16) C(30) C(28) 147.3(4) . . . yes
N(16) C(30) C(29) 116.7(5) . . . yes
N(16) C(30) C(31) 125.2(5) . . . yes
N(16) C(30) C(32) 155.6(4) . . . yes
C(28) C(30) C(29) 30.7(3) . . . yes
C(28) C(30) C(31) 87.5(3) . . . yes
C(28) C(30) C(32) 57.0(2) . . . yes
C(29) C(30) C(31) 118.2(5) . . . yes
C(29) C(30) C(32) 87.7(4) . . . yes
C(31) C(30) C(32) 30.5(3) . . . yes
N(14) C(31) C(29) 60.3(2) . . . yes
N(14) C(31) C(30) 91.0(3) . . . yes
N(14) C(31) C(32) 27.6(3) . . . yes
C(29) C(31) C(30) 30.8(3) . . . yes
C(29) C(31) C(32) 87.9(4) . . . yes
C(30) C(31) C(32) 118.6(5) . . . yes
N(14) C(32) C(28) 31.9(3) . . . yes
N(14) C(32) C(30) 93.1(4) . . . yes
N(14) C(32) C(31) 124.1(5) . . . yes
C(28) C(32) C(30) 61.2(2) . . . yes
C(28) C(32) C(31) 92.2(4) . . . yes
C(30) C(32) C(31) 30.9(3) . . . yes
S(1) C(33) N(17) 179.4(4) . . . yes
S(2) C(34) N(18) 179.3(4) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn(1) N(1) 2.301(4) . . yes
Mn(1) N(2) 2.329(4) . . yes
Mn(1) N(5) 2.354(3) . . yes
Mn(1) N(5) 2.354(3) . 4_555 yes
Mn(1) N(17) 2.143(3) . . yes
Mn(1) N(17) 2.143(3) . 4_555 yes
Mn(2) N(7) 2.312(4) . . yes
Mn(2) N(8) 2.302(4) . . yes
Mn(2) N(11) 2.328(3) . . yes
Mn(2) N(11) 2.328(3) . 4_655 yes
Mn(2) N(18) 2.168(3) . . yes
Mn(2) N(18) 2.168(3) . 4_655 yes
S(1) C(33) 1.610(4) . . yes
S(2) C(34) 1.604(4) . . yes
N(1) C(1) 1.327(4) . . yes
N(1) C(1) 1.327(4) . 4_555 yes
N(1) C(2) 2.375(5) . . yes
N(1) C(2) 2.375(5) . 4_555 yes
N(2) C(4) 1.319(5) . . yes
N(2) C(4) 1.319(5) . 4_555 yes
N(2) C(5) 2.384(6) . . yes
N(2) C(5) 2.384(6) . 4_555 yes
N(3) N(3) 0.97(2) . 4_555 yes
N(3) N(4) 0.639(7) . . yes
N(3) N(4) 1.247(7) . 4_555 yes
N(3) C(2) 2.269(9) . . yes
N(3) C(3) 1.516(8) . . yes
N(3) C(6) 2.096(10) . 1_545 yes
N(4) N(4) 1.19(2) . 4_555 yes
N(4) C(3) 2.149(9) . . yes
N(4) C(5) 2.187(9) . 1_545 yes
N(4) C(6) 1.531(9) . 1_545 yes
N(5) C(7) 1.341(4) . . yes
N(5) C(8) 2.398(4) . . yes
N(5) C(10) 2.394(4) . . yes
N(5) C(11) 1.332(4) . . yes
N(6) N(6) 1.233(6) . 3_675 yes
N(6) C(9) 1.437(4) . . yes
N(6) C(9) 2.239(4) . 3_675 yes
N(6) C(10) 2.396(5) . . yes
N(7) C(12) 1.329(5) . . yes
N(7) C(12) 1.329(5) . 4_655 yes
N(7) C(13) 2.385(6) . . yes
N(7) C(13) 2.385(6) . 4_655 yes
N(8) C(15) 1.329(5) . . yes
N(8) C(15) 1.329(5) . 4_655 yes
N(8) C(16) 2.385(6) . . yes
N(8) C(16) 2.385(6) . 4_655 yes
N(9) N(9) 1.04(2) . 4_655 yes
N(9) N(10) 1.222(8) . . yes
N(9) N(10) 0.620(7) . 4_655 yes
N(9) C(13) 2.228(9) . 1_565 yes
N(9) C(14) 1.526(9) . 1_565 yes
N(9) C(17) 2.117(9) . . yes
N(10) N(10) 1.07(2) . 4_655 yes
N(10) C(14) 2.123(9) . 1_565 yes
N(10) C(16) 2.221(9) . 4_655 yes
N(10) C(17) 1.529(9) . . yes
N(11) C(18) 1.342(4) . . yes
N(11) C(21) 2.382(4) . . yes
N(11) C(22) 1.325(4) . . yes
N(12) N(12) 1.232(6) . 3_765 yes
N(12) C(20) 1.433(4) . . yes
N(12) C(20) 2.232(4) . 3_765 yes
N(13) C(23) 1.345(7) . . yes
N(13) C(27) 1.334(6) . . yes
N(14) C(28) 1.325(7) . . yes
N(14) C(29) 2.385(7) . . yes
N(14) C(31) 2.384(7) . . yes
N(14) C(32) 1.333(7) . . yes
N(15) N(16) 1.225(5) . . yes
N(15) C(24) 2.382(7) . . yes
N(15) C(25) 1.437(6) . . yes
N(15) C(30) 2.224(6) . . yes
N(16) C(25) 2.213(6) . . yes
N(16) C(29) 2.394(7) . . yes
N(16) C(30) 1.441(6) . . yes
N(17) C(33) 1.166(5) . . yes
N(18) C(34) 1.166(5) . . yes
C(1) C(1) 2.274(9) . 4_555 yes
C(1) C(2) 1.384(6) . . yes
C(1) C(3) 2.361(6) . . yes
C(2) C(2) 2.34(1) . 4_555 yes
C(2) C(3) 1.355(6) . . yes
C(4) C(4) 2.27(1) . 4_555 yes
C(4) C(5) 1.413(6) . . yes
C(4) C(6) 2.391(8) . . yes
C(5) C(5) 2.30(2) . 4_555 yes
C(5) C(6) 1.343(8) . . yes
C(7) C(8) 1.370(5) . . yes
C(7) C(9) 2.361(5) . . yes
C(7) C(11) 2.267(5) . . yes
C(8) C(9) 1.385(5) . . yes
C(8) C(10) 2.373(5) . . yes
C(9) C(10) 1.369(5) . . yes
C(9) C(11) 2.362(5) . . yes
C(10) C(11) 1.379(5) . . yes
C(12) C(12) 2.270(10) . 4_655 yes
C(12) C(13) 1.396(6) . . yes
C(12) C(14) 2.371(7) . . yes
C(13) C(13) 2.31(1) . 4_655 yes
C(13) C(14) 1.344(6) . . yes
C(15) C(15) 2.27(1) . 4_655 yes
C(15) C(16) 1.395(6) . . yes
C(15) C(17) 2.368(7) . . yes
C(16) C(16) 2.32(1) . 4_655 yes
C(16) C(17) 1.345(7) . . yes
C(18) C(19) 1.384(5) . . yes
C(18) C(20) 2.369(5) . . yes
C(18) C(22) 2.275(5) . . yes
C(19) C(20) 1.383(5) . . yes
C(19) C(21) 2.377(5) . . yes
C(20) C(21) 1.375(5) . . yes
C(20) C(22) 2.373(5) . . yes
C(21) C(22) 1.380(5) . . yes
C(23) C(24) 1.367(7) . . yes
C(23) C(25) 2.349(7) . . yes
C(23) C(27) 2.257(8) . . yes
C(24) C(25) 1.367(7) . . yes
C(24) C(26) 2.355(7) . . yes
C(25) C(26) 1.364(7) . . yes
C(25) C(27) 2.360(7) . . yes
C(26) C(27) 1.385(7) . . yes
C(28) C(29) 1.368(7) . . yes
C(28) C(30) 2.356(7) . . yes
C(28) C(32) 2.254(8) . . yes
C(29) C(30) 1.372(7) . . yes
C(29) C(31) 2.366(8) . . yes
C(30) C(31) 1.385(7) . . yes
C(30) C(32) 2.366(7) . . yes
C(31) C(32) 1.367(7) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N(3) C(5) 3.181(10) . 4_545 ?
N(3) C(18) 3.389(9) . 1_455 ?
N(4) C(5) 2.72(1) . 4_545 ?
N(4) C(18) 3.320(9) . 1_455 ?
N(6) N(15) 3.368(5) . 1_565 ?
N(9) C(13) 2.691(10) . 4_665 ?
N(9) C(7) 3.40(1) . . ?
N(10) C(13) 2.824(9) . 4_665 ?
N(10) C(7) 3.369(10) . 4_655 ?
N(14) C(21) 3.360(6) . . ?
