#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:41:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179488 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/85/4338526.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_4338526
loop_
_publ_author_name
'Liu, Ju-Yan'
'Wang, Qian'
'Zhang, Li-Jun'
'Yuan, Bin'
'Xu, Yao-Yao'
'Zhang, Xin'
'Zhao, Cong-Ying'
'Wang, Dan'
'Yuan, Yue'
'Wang, Ying'
'Ding, Bin'
'Zhao, Xiao-Jun'
'Yue, Min Min'
_publ_section_title
;
 Anion-Exchange and Anthracene-Encapsulation within Copper(II) and
 Manganese(II)-Triazole Metal-Organic Confined Space in a Single
 Crystal-to-Single Crystal Transformation Fashion.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5972
_journal_page_last               5985
_journal_paper_doi               10.1021/ic500183b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C49 H33 Mn N10 S2'
_chemical_formula_weight         880.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.25(3)
_cell_angle_beta                 106.18(3)
_cell_angle_gamma                100.13(3)
_cell_formula_units_Z            2
_cell_length_a                   13.514(3)
_cell_length_b                   14.027(3)
_cell_length_c                   14.082(3)
_cell_measurement_reflns_used    5559
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8625
_cell_measurement_theta_min      1.6787
_cell_volume                     2130.3(14)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1719
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7359
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.908
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.2076
_refine_ls_R_factor_gt           0.1756
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.3000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4801
_refine_ls_wR_factor_ref         0.4956
_reflns_number_gt                4279
_reflns_number_total             7359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500183b_si_001.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4338519--4338526.cif.
;
_cod_original_cell_volume        2130.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mn1 Mn 0.0000 1.0000 0.5000 0.0192(6) Uani 1 2 d S
Mn2 Mn 0.5000 0.5000 0.0000 0.0189(6) Uani 1 2 d S
S1 S -0.3130(4) 0.7997(4) 0.5138(4) 0.0723(16) Uani 1 1 d .
S2 S 0.2153(3) 0.5207(3) -0.2517(3) 0.0405(9) Uani 1 1 d .
N1 N 0.0314(8) 1.0752(8) 0.6954(9) 0.030(2) Uani 1 1 d .
N2 N 0.0457(8) 1.0752(8) 0.8563(8) 0.030(2) Uani 1 1 d .
N3 N 0.0556(8) 0.8623(8) 0.5079(9) 0.029(2) Uani 1 1 d .
N4 N 0.0547(8) 0.7152(8) 0.5223(9) 0.029(2) Uani 1 1 d .
N5 N -0.1688(8) 0.8957(9) 0.4454(8) 0.030(2) Uani 1 1 d .
N6 N 0.4478(8) 0.4901(7) 0.1336(8) 0.025(2) Uani 1 1 d .
N7 N 0.4495(8) 0.4780(8) 0.2830(8) 0.028(2) Uani 1 1 d .
N8 N 0.4859(8) 0.3105(8) -0.0748(9) 0.028(2) Uani 1 1 d .
N9 N 0.4719(8) 0.1490(8) -0.0782(8) 0.030(2) Uani 1 1 d .
N10 N 0.3260(8) 0.4393(8) -0.1218(9) 0.028(2) Uani 1 1 d .
C1 C 0.1230(10) 1.1626(10) 0.7955(11) 0.031(3) Uani 1 1 d .
H1 H 0.1741 1.2178 0.7946 0.038 Uiso 1 1 calc R
C2 C 0.1337(9) 1.1633(9) 0.8912(9) 0.021(2) Uani 1 1 d .
H2 H 0.1908 1.2144 0.9675 0.025 Uiso 1 1 calc R
C3 C -0.0155(9) 1.0219(9) 0.7384(9) 0.021(2) Uani 1 1 d .
H3 H -0.0815 0.9566 0.6938 0.026 Uiso 1 1 calc R
C4 C 0.1229(10) 0.9007(10) 0.8684(9) 0.030(3) Uani 1 1 d .
H4 H 0.1405 0.9268 0.8216 0.036 Uiso 1 1 calc R
C5 C 0.0596(9) 0.9501(10) 0.9333(10) 0.026(3) Uani 1 1 d .
C6 C 0.0233(9) 1.0357(9) 0.9299(9) 0.023(2) Uani 1 1 d .
C7 C -0.0322(10) 1.0928(10) 0.9986(10) 0.030(3) Uani 1 1 d .
C8 C -0.0707(10) 1.1803(11) 0.9965(11) 0.032(3) Uani 1 1 d .
H8 H -0.0559 1.2074 0.9494 0.039 Uiso 1 1 calc R
C9 C -0.1276(11) 1.2257(11) 1.0594(12) 0.036(3) Uani 1 1 d .
H9 H -0.1483 1.2872 1.0597 0.043 Uiso 1 1 calc R
C10 C -0.1570(10) 1.1827(11) 1.1255(11) 0.035(3) Uani 1 1 d .
H10 H -0.2008 1.2125 1.1656 0.042 Uiso 1 1 calc R
C11 C 0.1577(10) 0.8825(11) 0.5867(11) 0.032(3) Uani 1 1 d .
H11 H 0.2187 0.9524 0.6289 0.038 Uiso 1 1 calc R
C12 C 0.1602(9) 0.7937(9) 0.5963(10) 0.023(2) Uani 1 1 d .
H12 H 0.2201 0.7857 0.6430 0.027 Uiso 1 1 calc R
C13 C -0.0034(10) 0.7588(10) 0.4707(10) 0.027(3) Uani 1 1 d .
H13 H -0.0777 0.7195 0.4144 0.033 Uiso 1 1 calc R
C14 C -0.0390(10) 0.5857(9) 0.5671(10) 0.028(3) Uani 1 1 d .
C15 C 0.0241(9) 0.6034(9) 0.5082(10) 0.025(3) Uani 1 1 d .
C16 C 0.0649(11) 0.5225(10) 0.4419(11) 0.034(3) Uani 1 1 d .
C17 C 0.1176(9) 0.5397(11) 0.3707(10) 0.029(3) Uani 1 1 d .
H17 H 0.1268 0.6074 0.3688 0.035 Uiso 1 1 calc R
C18 C 0.1541(11) 0.4560(11) 0.3056(13) 0.045(4) Uani 1 1 d .
H18 H 0.1892 0.4668 0.2597 0.054 Uiso 1 1 calc R
C19 C 0.1390(11) 0.3539(11) 0.3076(11) 0.041(3) Uani 1 1 d .
H19 H 0.1691 0.3000 0.2673 0.049 Uiso 1 1 calc R
C20 C 0.0820(10) 0.3313(10) 0.3664(11) 0.033(3) Uani 1 1 d .
H20 H 0.0707 0.2611 0.3636 0.040 Uiso 1 1 calc R
C21 C -0.2317(9) 0.8556(10) 0.4730(10) 0.031(3) Uani 1 1 d .
C22 C 0.3495(9) 0.4172(10) 0.1081(10) 0.029(3) Uani 1 1 d .
H22 H 0.2894 0.3764 0.0334 0.035 Uiso 1 1 calc R
C23 C 0.3448(8) 0.4080(9) 0.1966(8) 0.018(2) Uani 1 1 d .
H23 H 0.2848 0.3644 0.1997 0.022 Uiso 1 1 calc R
C24 C 0.5079(10) 0.5248(10) 0.2418(10) 0.028(3) Uani 1 1 d .
H24 H 0.5824 0.5759 0.2852 0.033 Uiso 1 1 calc R
C25 C 0.6059(10) 0.2665(11) 0.3510(12) 0.036(3) Uani 1 1 d .
H25 H 0.6291 0.2165 0.2963 0.044 Uiso 1 1 calc R
C26 C 0.5591(10) 0.3377(10) 0.3299(10) 0.030(3) Uani 1 1 d .
H26 H 0.5467 0.3335 0.2580 0.036 Uiso 1 1 calc R
C27 C 0.5280(10) 0.4196(10) 0.4146(10) 0.029(3) Uani 1 1 d .
C28 C 0.4798(10) 0.4938(9) 0.3952(10) 0.030(3) Uani 1 1 d .
C29 C 0.4524(10) 0.5746(11) 0.4772(11) 0.033(3) Uani 1 1 d .
C30 C 0.4087(10) 0.6540(10) 0.4607(10) 0.028(3) Uani 1 1 d .
H30 H 0.3985 0.6537 0.3910 0.034 Uiso 1 1 calc R
C31 C 0.3807(10) 0.7319(11) 0.5442(11) 0.033(3) Uani 1 1 d .
H31 H 0.3524 0.7843 0.5312 0.040 Uiso 1 1 calc R
C32 C 0.4060(11) 0.2133(10) -0.1815(11) 0.035(3) Uani 1 1 d .
H32 H 0.3616 0.2179 -0.2437 0.042 Uiso 1 1 calc R
C33 C 0.3982(9) 0.1184(9) -0.1872(9) 0.024(3) Uani 1 1 d .
H33 H 0.3521 0.0433 -0.2520 0.029 Uiso 1 1 calc R
C34 C 0.5249(9) 0.2651(9) -0.0170(10) 0.026(3) Uani 1 1 d .
H34 H 0.5834 0.3078 0.0589 0.031 Uiso 1 1 calc R
C35 C 0.3610(10) 0.1304(10) 0.0638(11) 0.032(3) Uani 1 1 d .
H35 H 0.3453 0.1769 0.0337 0.038 Uiso 1 1 calc R
C36 C 0.4328(9) 0.0676(9) 0.0314(10) 0.030(3) Uani 1 1 d .
C37 C 0.4847(10) 0.0736(10) -0.0380(10) 0.029(3) Uani 1 1 d .
C38 C 0.5520(10) 0.0071(9) -0.0752(10) 0.029(3) Uani 1 1 d .
C39 C 0.6031(10) 0.0134(10) -0.1492(11) 0.031(3) Uani 1 1 d .
H39 H 0.5934 0.0639 -0.1754 0.038 Uiso 1 1 calc R
C40 C 0.6676(10) -0.0533(11) -0.1843(12) 0.037(3) Uani 1 1 d .
H40 H 0.6985 -0.0521 -0.2367 0.045 Uiso 1 1 calc R
C41 C 0.6842(11) -0.1238(11) -0.1364(12) 0.042(3) Uani 1 1 d .
H41 H 0.7292 -0.1679 -0.1568 0.050 Uiso 1 1 calc R
C42 C 0.2778(10) 0.4699(10) -0.1786(11) 0.032(3) Uani 1 1 d .
C43 C -0.0684(19) 0.5387(17) 0.0598(19) 0.070(6) Uani 1 1 d .
H43 H -0.1138 0.5629 0.0999 0.084 Uiso 1 1 calc R
C44 C 0.047(2) 0.609(2) 0.116(2) 0.088(8) Uani 1 1 d .
C45 C 0.1167(18) 0.5632(18) 0.051(2) 0.070(6) Uani 1 1 d .
C46 C 0.2264(18) 0.624(2) 0.102(2) 0.077(6) Uani 1 1 d .
H46 H 0.2716 0.5964 0.0629 0.093 Uiso 1 1 calc R
C47 C 0.275(2) 0.730(2) 0.212(2) 0.088(7) Uani 1 1 d .
H47 H 0.3518 0.7695 0.2450 0.105 Uiso 1 1 calc R
C48 C 0.210(2) 0.780(2) 0.278(2) 0.079(6) Uani 1 1 d .
H48 H 0.2419 0.8516 0.3509 0.095 Uiso 1 1 calc R
C49 C 0.097(2) 0.712(2) 0.224(2) 0.079(6) Uani 1 1 d .
H49 H 0.0525 0.7383 0.2645 0.095 Uiso 1 1 calc 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'
S S 0.1246 0.1234 '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
N5 Mn1 N5 180.0 2_576 .
N5 Mn1 N3 90.8(4) 2_576 .
N5 Mn1 N3 89.2(4) . .
N5 Mn1 N3 89.2(4) 2_576 2_576
N5 Mn1 N3 90.8(4) . 2_576
N3 Mn1 N3 179.999(4) . 2_576
N5 Mn1 N1 90.4(4) 2_576 2_576
N5 Mn1 N1 89.6(4) . 2_576
N3 Mn1 N1 94.2(4) . 2_576
N3 Mn1 N1 85.8(4) 2_576 2_576
N5 Mn1 N1 89.6(4) 2_576 .
N5 Mn1 N1 90.4(4) . .
N3 Mn1 N1 85.8(4) . .
N3 Mn1 N1 94.2(4) 2_576 .
N1 Mn1 N1 180.0(5) 2_576 .
N10 Mn2 N10 180.0(6) . 2_665
N10 Mn2 N6 88.9(4) . 2_665
N10 Mn2 N6 91.1(4) 2_665 2_665
N10 Mn2 N6 91.1(4) . .
N10 Mn2 N6 88.9(4) 2_665 .
N6 Mn2 N6 180.000(1) 2_665 .
N10 Mn2 N8 91.2(3) . 2_665
N10 Mn2 N8 88.8(3) 2_665 2_665
N6 Mn2 N8 86.6(3) 2_665 2_665
N6 Mn2 N8 93.4(3) . 2_665
N10 Mn2 N8 88.8(3) . .
N10 Mn2 N8 91.2(3) 2_665 .
N6 Mn2 N8 93.4(3) 2_665 .
N6 Mn2 N8 86.6(3) . .
N8 Mn2 N8 180.0 2_665 .
C3 N1 C1 101.3(9) . .
C3 N1 Mn1 126.5(7) . .
C1 N1 Mn1 129.0(8) . .
C2 N2 C3 109.7(9) . .
C2 N2 C6 125.1(9) . .
C3 N2 C6 125.0(9) . .
C13 N3 C11 104.3(10) . .
C13 N3 Mn1 128.9(8) . .
C11 N3 Mn1 124.1(8) . .
C13 N4 C12 109.5(9) . .
C13 N4 C15 130.4(10) . .
C12 N4 C15 120.0(9) . .
C21 N5 Mn1 146.1(9) . .
C24 N6 C22 103.8(9) . .
C24 N6 Mn2 129.4(8) . .
C22 N6 Mn2 124.6(7) . .
C24 N7 C23 109.3(9) . .
C24 N7 C28 130.0(10) . .
C23 N7 C28 120.7(9) . .
C34 N8 C32 102.1(9) . .
C34 N8 Mn2 127.6(8) . .
C32 N8 Mn2 127.3(7) . .
C34 N9 C33 106.4(9) . .
C34 N9 C37 127.6(10) . .
C33 N9 C37 126.0(9) . .
C42 N10 Mn2 134.2(9) . .
C2 C1 N1 115.1(10) . .
C2 C1 H1 122.5 . .
N1 C1 H1 122.5 . .
C1 C2 N2 103.8(10) . .
C1 C2 H2 128.1 . .
N2 C2 H2 128.1 . .
N1 C3 N2 110.0(10) . .
N1 C3 H3 125.0 . .
N2 C3 H3 125.0 . .
C10 C4 C5 120.2(11) 2_577 .
C10 C4 H4 119.9 2_577 .
C5 C4 H4 119.9 . .
C6 C5 C7 119.1(11) . 2_577
C6 C5 C4 122.2(10) . .
C7 C5 C4 118.6(11) 2_577 .
C5 C6 C7 124.3(10) . .
C5 C6 N2 119.4(10) . .
C7 C6 N2 116.2(10) . .
C8 C7 C6 125.4(11) . .
C8 C7 C5 118.0(12) . 2_577
C6 C7 C5 116.3(11) . 2_577
C9 C8 C7 121.8(11) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C8 C9 C10 120.7(12) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C4 C10 C9 120.5(12) 2_577 .
C4 C10 H10 119.7 2_577 .
C9 C10 H10 119.7 . .
C12 C11 N3 112.3(11) . .
C12 C11 H11 123.8 . .
N3 C11 H11 123.8 . .
C11 C12 N4 103.2(10) . .
C11 C12 H12 128.4 . .
N4 C12 H12 128.4 . .
N3 C13 N4 110.6(11) . .
N3 C13 H13 124.7 . .
N4 C13 H13 124.7 . .
C15 C14 C16 117.8(12) . 2_566
C15 C14 C20 124.3(11) . 2_566
C16 C14 C20 117.9(11) 2_566 2_566
C14 C15 C16 124.7(11) . .
C14 C15 N4 117.5(11) . .
C16 C15 N4 117.7(10) . .
C15 C16 C14 117.5(12) . 2_566
C15 C16 C17 122.1(11) . .
C14 C16 C17 119.8(12) 2_566 .
C18 C17 C16 119.4(12) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 120.1(13) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 121.8(13) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C19 C20 C14 120.3(11) . 2_566
C19 C20 H20 119.8 . .
C14 C20 H20 119.8 2_566 .
N5 C21 S1 177.4(12) . .
C23 C22 N6 114.3(10) . .
C23 C22 H22 122.8 . .
N6 C22 H22 122.8 . .
C22 C23 N7 102.1(9) . .
C22 C23 H23 128.9 . .
N7 C23 H23 128.9 . .
N6 C24 N7 110.5(10) . .
N6 C24 H24 124.8 . .
N7 C24 H24 124.8 . .
C26 C25 C31 119.4(13) . 2_666
C26 C25 H25 120.3 . .
C31 C25 H25 120.3 2_666 .
C25 C26 C27 121.7(11) . .
C25 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
C28 C27 C29 118.5(12) . 2_666
C28 C27 C26 122.9(10) . .
C29 C27 C26 118.5(12) 2_666 .
C29 C28 C27 123.2(11) . .
C29 C28 N7 118.9(11) . .
C27 C28 N7 117.7(11) . .
C28 C29 C30 123.6(11) . .
C28 C29 C27 118.2(12) . 2_666
C30 C29 C27 118.2(12) . 2_666
C31 C30 C29 121.6(11) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C30 C31 C25 120.4(12) . 2_666
C30 C31 H31 119.8 . .
C25 C31 H31 119.8 2_666 .
C33 C32 N8 114.1(10) . .
C33 C32 H32 122.9 . .
N8 C32 H32 122.9 . .
C32 C33 N9 105.0(10) . .
C32 C33 H33 127.5 . .
N9 C33 H33 127.5 . .
N8 C34 N9 112.2(9) . .
N8 C34 H34 123.9 . .
N9 C34 H34 123.9 . .
C41 C35 C36 121.2(12) 2_655 .
C41 C35 H35 119.4 2_655 .
C36 C35 H35 119.4 . .
C37 C36 C35 124.4(12) . .
C37 C36 C38 119.3(12) . 2_655
C35 C36 C38 116.4(12) . 2_655
C36 C37 N9 119.0(12) . .
C36 C37 C38 124.5(11) . .
N9 C37 C38 116.5(10) . .
C39 C38 C37 123.2(10) . .
C39 C38 C36 120.5(12) . 2_655
C37 C38 C36 116.2(11) . 2_655
C40 C39 C38 121.7(11) . .
C40 C39 H39 119.2 . .
C38 C39 H39 119.2 . .
C39 C40 C41 116.5(13) . .
C39 C40 H40 121.7 . .
C41 C40 H40 121.7 . .
C35 C41 C40 123.5(13) 2_655 .
C35 C41 H41 118.2 2_655 .
C40 C41 H41 118.2 . .
N10 C42 S2 176.5(11) . .
C45 C43 C44 123.1(18) 2_565 .
C45 C43 H43 118.4 2_565 .
C44 C43 H43 118.4 . .
C49 C44 C43 125(2) . .
C49 C44 C45 119(2) . .
C43 C44 C45 116(2) . .
C46 C45 C43 121(2) . 2_565
C46 C45 C44 118(2) . .
C43 C45 C44 121(2) 2_565 .
C45 C46 C47 121(2) . .
C45 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
C46 C47 C48 123(2) . .
C46 C47 H47 118.5 . .
C48 C47 H47 118.5 . .
C49 C48 C47 114(2) . .
C49 C48 H48 123.0 . .
C47 C48 H48 123.0 . .
C44 C49 C48 124(2) . .
C44 C49 H49 117.8 . .
C48 C49 H49 117.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N5 2.181(10) 2_576
Mn1 N5 2.181(10) .
Mn1 N3 2.228(9) .
Mn1 N3 2.228(9) 2_576
Mn1 N1 2.323(10) 2_576
Mn1 N1 2.323(10) .
Mn2 N10 2.216(10) .
Mn2 N10 2.216(10) 2_665
Mn2 N6 2.236(9) 2_665
Mn2 N6 2.236(9) .
Mn2 N8 2.315(9) 2_665
Mn2 N8 2.315(9) .
S1 C21 1.617(13) .
S2 C42 1.637(13) .
N1 C3 1.337(14) .
N1 C1 1.391(14) .
N2 C2 1.335(14) .
N2 C3 1.371(14) .
N2 C6 1.455(14) .
N3 C13 1.297(15) .
N3 C11 1.392(15) .
N4 C13 1.333(15) .
N4 C12 1.378(13) .
N4 C15 1.453(14) .
N5 C21 1.185(15) .
N6 C24 1.307(15) .
N6 C22 1.364(15) .
N7 C24 1.347(15) .
N7 C23 1.380(13) .
N7 C28 1.414(15) .
N8 C34 1.303(14) .
N8 C32 1.408(15) .
N9 C34 1.367(14) .
N9 C33 1.388(14) .
N9 C37 1.424(15) .
N10 C42 1.170(15) .
C1 C2 1.309(16) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C10 1.360(17) 2_577
C4 C5 1.452(17) .
C4 H4 0.9500 .
C5 C6 1.389(16) .
C5 C7 1.437(16) 2_577
C6 C7 1.430(17) .
C7 C8 1.425(18) .
C7 C5 1.437(16) 2_577
C8 C9 1.348(19) .
C8 H8 0.9500 .
C9 C10 1.422(19) .
C9 H9 0.9500 .
C10 C4 1.360(17) 2_577
C10 H10 0.9500 .
C11 C12 1.318(16) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.408(17) .
C14 C16 1.434(16) 2_566
C14 C20 1.454(17) 2_566
C15 C16 1.415(18) .
C16 C14 1.434(16) 2_566
C16 C17 1.459(18) .
C17 C18 1.391(19) .
C17 H17 0.9500 .
C18 C19 1.425(19) .
C18 H18 0.9500 .
C19 C20 1.374(19) .
C19 H19 0.9500 .
C20 C14 1.454(17) 2_566
C20 H20 0.9500 .
C22 C23 1.327(16) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.369(18) .
C25 C31 1.425(18) 2_666
C25 H25 0.9500 .
C26 C27 1.455(17) .
C26 H26 0.9500 .
C27 C28 1.407(18) .
C27 C29 1.433(16) 2_666
C28 C29 1.393(18) .
C29 C30 1.427(18) .
C29 C27 1.433(16) 2_666
C30 C31 1.392(19) .
C30 H30 0.9500 .
C31 C25 1.425(18) 2_666
C31 H31 0.9500 .
C32 C33 1.280(15) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C41 1.356(19) 2_655
C35 C36 1.451(18) .
C35 H35 0.9500 .
C36 C37 1.375(18) .
C36 C38 1.455(16) 2_655
C37 C38 1.445(18) .
C38 C39 1.426(18) .
C38 C36 1.455(16) 2_655
C39 C40 1.408(19) .
C39 H39 0.9500 .
C40 C41 1.444(19) .
C40 H40 0.9500 .
C41 C35 1.356(19) 2_655
C41 H41 0.9500 .
C43 C45 1.40(3) 2_565
C43 C44 1.45(3) .
C43 H43 0.9500 .
C44 C49 1.39(3) .
C44 C45 1.51(3) .
C45 C46 1.36(3) .
C45 C43 1.40(3) 2_565
C46 C47 1.42(3) .
C46 H46 0.9500 .
C47 C48 1.48(3) .
C47 H47 0.9500 .
C48 C49 1.41(3) .
C48 H48 0.9500 .
C49 H49 0.9500 .
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
N5 Mn1 N1 C3 -149.2(10) 2_576 .
N5 Mn1 N1 C3 30.8(10) . .
N3 Mn1 N1 C3 -58.4(10) . .
N3 Mn1 N1 C3 121.6(10) 2_576 .
N1 Mn1 N1 C3 91(34) 2_576 .
N5 Mn1 N1 C1 6.7(10) 2_576 .
N5 Mn1 N1 C1 -173.3(10) . .
N3 Mn1 N1 C1 97.6(10) . .
N3 Mn1 N1 C1 -82.4(10) 2_576 .
N1 Mn1 N1 C1 -113(34) 2_576 .
N5 Mn1 N3 C13 -169.7(11) 2_576 .
N5 Mn1 N3 C13 10.3(11) . .
N3 Mn1 N3 C13 -40(25) 2_576 .
N1 Mn1 N3 C13 -79.2(11) 2_576 .
N1 Mn1 N3 C13 100.8(11) . .
N5 Mn1 N3 C11 32.3(10) 2_576 .
N5 Mn1 N3 C11 -147.7(10) . .
N3 Mn1 N3 C11 162(25) 2_576 .
N1 Mn1 N3 C11 122.8(10) 2_576 .
N1 Mn1 N3 C11 -57.2(10) . .
N5 Mn1 N5 C21 -63(60) 2_576 .
N3 Mn1 N5 C21 67.6(18) . .
N3 Mn1 N5 C21 -112.4(18) 2_576 .
N1 Mn1 N5 C21 161.8(18) 2_576 .
N1 Mn1 N5 C21 -18.2(18) . .
N10 Mn2 N6 C24 -172.3(10) . .
N10 Mn2 N6 C24 7.7(10) 2_665 .
N6 Mn2 N6 C24 -127(39) 2_665 .
N8 Mn2 N6 C24 -81.0(10) 2_665 .
N8 Mn2 N6 C24 99.0(10) . .
N10 Mn2 N6 C22 27.5(10) . .
N10 Mn2 N6 C22 -152.5(10) 2_665 .
N6 Mn2 N6 C22 73(39) 2_665 .
N8 Mn2 N6 C22 118.7(10) 2_665 .
N8 Mn2 N6 C22 -61.3(10) . .
N10 Mn2 N8 C34 -138.5(10) . .
N10 Mn2 N8 C34 41.5(10) 2_665 .
N6 Mn2 N8 C34 132.7(10) 2_665 .
N6 Mn2 N8 C34 -47.3(10) . .
N8 Mn2 N8 C34 112(6) 2_665 .
N10 Mn2 N8 C32 18.2(11) . .
N10 Mn2 N8 C32 -161.8(11) 2_665 .
N6 Mn2 N8 C32 -70.6(11) 2_665 .
N6 Mn2 N8 C32 109.4(11) . .
N8 Mn2 N8 C32 -92(7) 2_665 .
N10 Mn2 N10 C42 116(41) 2_665 .
N6 Mn2 N10 C42 -47.4(13) 2_665 .
N6 Mn2 N10 C42 132.6(13) . .
N8 Mn2 N10 C42 39.2(13) 2_665 .
N8 Mn2 N10 C42 -140.8(13) . .
C3 N1 C1 C2 0.9(14) . .
Mn1 N1 C1 C2 -159.5(9) . .
N1 C1 C2 N2 -1.3(15) . .
C3 N2 C2 C1 1.1(14) . .
C6 N2 C2 C1 176.1(11) . .
C1 N1 C3 N2 -0.2(13) . .
Mn1 N1 C3 N2 161.0(8) . .
C2 N2 C3 N1 -0.6(14) . .
C6 N2 C3 N1 -175.6(11) . .
C10 C4 C5 C6 179.8(11) 2_577 .
C10 C4 C5 C7 -1.3(16) 2_577 2_577
C7 C5 C6 C7 5.9(18) 2_577 .
C4 C5 C6 C7 -175.3(11) . .
C7 C5 C6 N2 -176.8(9) 2_577 .
C4 C5 C6 N2 2.1(16) . .
C2 N2 C6 C5 -92.0(14) . .
C3 N2 C6 C5 82.3(15) . .
C2 N2 C6 C7 85.6(15) . .
C3 N2 C6 C7 -100.2(14) . .
C5 C6 C7 C8 -179.7(11) . .
N2 C6 C7 C8 2.9(16) . .
C5 C6 C7 C5 -5.7(18) . 2_577
N2 C6 C7 C5 176.8(9) . 2_577
C6 C7 C8 C9 176.4(12) . .
C5 C7 C8 C9 2.5(17) 2_577 .
C7 C8 C9 C10 -3.7(19) . .
C8 C9 C10 C4 3.7(19) . 2_577
C13 N3 C11 C12 0.2(15) . .
Mn1 N3 C11 C12 162.7(9) . .
N3 C11 C12 N4 -1.2(14) . .
C13 N4 C12 C11 1.7(14) . .
C15 N4 C12 C11 179.9(11) . .
C11 N3 C13 N4 0.9(14) . .
Mn1 N3 C13 N4 -160.4(8) . .
C12 N4 C13 N3 -1.7(14) . .
C15 N4 C13 N3 -179.6(12) . .
C16 C14 C15 C16 -0.8(19) 2_566 .
C20 C14 C15 C16 -179.0(11) 2_566 .
C16 C14 C15 N4 -177.1(10) 2_566 .
C20 C14 C15 N4 4.7(17) 2_566 .
C13 N4 C15 C14 -79.6(16) . .
C12 N4 C15 C14 102.7(13) . .
C13 N4 C15 C16 103.9(15) . .
C12 N4 C15 C16 -73.8(14) . .
C14 C15 C16 C14 0.8(19) . 2_566
N4 C15 C16 C14 177.1(10) . 2_566
C14 C15 C16 C17 172.0(11) . .
N4 C15 C16 C17 -11.8(17) . .
C15 C16 C17 C18 -178.7(12) . .
C14 C16 C17 C18 -7.8(18) 2_566 .
C16 C17 C18 C19 0.7(19) . .
C17 C18 C19 C20 5(2) . .
C18 C19 C20 C14 -3(2) . 2_566
Mn1 N5 C21 S1 -39(27) . .
C24 N6 C22 C23 2.0(15) . .
Mn2 N6 C22 C23 166.4(8) . .
N6 C22 C23 N7 -1.8(14) . .
C24 N7 C23 C22 1.0(13) . .
C28 N7 C23 C22 179.3(11) . .
C22 N6 C24 N7 -1.3(14) . .
Mn2 N6 C24 N7 -164.6(8) . .
C23 N7 C24 N6 0.2(14) . .
C28 N7 C24 N6 -177.9(12) . .
C31 C25 C26 C27 3.3(17) 2_666 .
C25 C26 C27 C28 -180.0(11) . .
C25 C26 C27 C29 0.3(17) . 2_666
C29 C27 C28 C29 1(2) 2_666 .
C26 C27 C28 C29 -178.2(11) . .
C29 C27 C28 N7 -172.9(10) 2_666 .
C26 C27 C28 N7 7.3(17) . .
C24 N7 C28 C29 95.1(16) . .
C23 N7 C28 C29 -82.9(14) . .
C24 N7 C28 C27 -90.3(15) . .
C23 N7 C28 C27 91.8(14) . .
C27 C28 C29 C30 176.7(11) . .
N7 C28 C29 C30 -8.9(18) . .
C27 C28 C29 C27 -1(2) . 2_666
N7 C28 C29 C27 172.9(10) . 2_666
C28 C29 C30 C31 178.8(12) . .
C27 C29 C30 C31 -3.0(17) 2_666 .
C29 C30 C31 C25 -0.6(18) . 2_666
C34 N8 C32 C33 -0.4(16) . .
Mn2 N8 C32 C33 -161.7(10) . .
N8 C32 C33 N9 2.9(16) . .
C34 N9 C33 C32 -4.2(14) . .
C37 N9 C33 C32 173.2(12) . .
C32 N8 C34 N9 -2.5(14) . .
Mn2 N8 C34 N9 158.8(8) . .
C33 N9 C34 N8 4.3(15) . .
C37 N9 C34 N8 -173.1(12) . .
C41 C35 C36 C37 -177.4(11) 2_655 .
C41 C35 C36 C38 3.5(16) 2_655 2_655
C35 C36 C37 N9 2.5(17) . .
C38 C36 C37 N9 -178.4(9) 2_655 .
C35 C36 C37 C38 -176.9(10) . .
C38 C36 C37 C38 2.2(18) 2_655 .
C34 N9 C37 C36 79.0(16) . .
C33 N9 C37 C36 -97.9(15) . .
C34 N9 C37 C38 -101.6(14) . .
C33 N9 C37 C38 81.5(15) . .
C36 C37 C38 C39 178.7(11) . .
N9 C37 C38 C39 -0.7(16) . .
C36 C37 C38 C36 -2.1(18) . 2_655
N9 C37 C38 C36 178.5(9) . 2_655
C37 C38 C39 C40 -179.5(11) . .
C36 C38 C39 C40 1.3(17) 2_655 .
C38 C39 C40 C41 -3.2(18) . .
C39 C40 C41 C35 1.8(18) . 2_655
Mn2 N10 C42 S2 -35(22) . .
C45 C43 C44 C49 178.0(17) 2_565 .
C45 C43 C44 C45 -3(3) 2_565 .
C49 C44 C45 C46 1(2) . .
C43 C44 C45 C46 -178.3(14) . .
C49 C44 C45 C43 -178.0(16) . 2_565
C43 C44 C45 C43 3(2) . 2_565
C43 C45 C46 C47 177.7(16) 2_565 .
C44 C45 C46 C47 -1(2) . .
C45 C46 C47 C48 -1(3) . .
C46 C47 C48 C49 2(3) . .
C43 C44 C49 C48 -179.8(15) . .
C45 C44 C49 C48 1(3) . .
C47 C48 C49 C44 -3(3) . .
