#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:50:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179992 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028625.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_7028625
loop_
_publ_author_name
'Yang, Peng'
'Wang, Meng-Si'
'Shen, Jin-Jin'
'Li, Ming-Xing'
'Wang, Zhao-Xi'
'Shao, Min'
'He, Xiang'
_publ_section_title
;
 Seven novel coordination polymers constructed by rigid
 4-(4-carboxyphenyl)-terpyridine ligands: synthesis, structural diversity,
 luminescence and magnetic properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1460
_journal_page_last               1470
_journal_paper_doi               10.1039/c3dt52500g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C44 H28 Mn N6 O4'
_chemical_formula_weight         759.66
_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                 104.356(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2991(12)
_cell_length_b                   21.109(3)
_cell_length_c                   19.3786(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3685.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19096
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.9600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3332
_reflns_number_total             6511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52500g.txt
_cod_data_source_block           added_by_encifer
_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/current/RSC/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)/c
_cod_database_code               7028625
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 0.36182(6) -0.51004(2) 0.56929(3) 0.03958(17) Uani 1 1 d .
O1 O 0.2519(3) -0.53890(10) 0.46504(12) 0.0495(7) Uani 1 1 d .
O2 O 0.4390(3) -0.53814(11) 0.41280(12) 0.0561(7) Uani 1 1 d .
O3 O 0.2100(3) -0.55609(12) 0.62374(13) 0.0665(8) Uani 1 1 d .
O4 O 0.3729(4) -0.49715(13) 0.69489(13) 0.0841(10) Uani 1 1 d .
N1 N -0.5029(4) -0.89769(14) 0.08417(17) 0.0529(9) Uani 1 1 d .
N2 N -0.2633(4) -0.69813(15) 0.03040(16) 0.0573(9) Uani 1 1 d .
N3 N -0.2505(7) -0.5673(2) -0.1827(2) 0.1265(19) Uani 1 1 d .
N4 N 0.2371(3) -0.41881(13) 0.54463(15) 0.0428(8) Uani 1 1 d .
N5 N -0.1426(4) -0.24788(14) 0.45697(16) 0.0554(9) Uani 1 1 d .
N6 N -0.5466(6) -0.1894(3) 0.2432(2) 0.1134(19) Uani 1 1 d .
C1 C -0.5405(5) -0.85113(18) 0.0365(2) 0.0581(12) Uani 1 1 d .
H1 H -0.6269 -0.8557 0.0005 0.070 Uiso 1 1 calc R
C2 C -0.4582(5) -0.79636(17) 0.03772(19) 0.0549(12) Uani 1 1 d .
H2 H -0.4886 -0.7657 0.0027 0.066 Uiso 1 1 calc R
C3 C -0.3304(5) -0.78756(17) 0.09129(19) 0.0500(11) Uani 1 1 d .
C4 C -0.2910(5) -0.83558(19) 0.14136(19) 0.0623(12) Uani 1 1 d .
H4 H -0.2062 -0.8319 0.1785 0.075 Uiso 1 1 calc R
C5 C -0.3800(5) -0.88928(18) 0.1354(2) 0.0623(12) Uani 1 1 d .
H5 H -0.3516 -0.9211 0.1692 0.075 Uiso 1 1 calc R
C6 C -0.2449(5) -0.72854(18) 0.0935(2) 0.0521(11) Uani 1 1 d .
C7 C -0.1536(4) -0.70383(18) 0.15557(19) 0.0562(11) Uani 1 1 d .
H7 H -0.1438 -0.7251 0.1985 0.067 Uiso 1 1 calc R
C8 C -0.0770(5) -0.64779(18) 0.1540(2) 0.0545(11) Uani 1 1 d .
C9 C -0.0942(5) -0.61844(17) 0.0891(2) 0.0609(12) Uani 1 1 d .
H9 H -0.0428 -0.5812 0.0860 0.073 Uiso 1 1 calc R
C10 C -0.1871(5) -0.64385(19) 0.0283(2) 0.0605(12) Uani 1 1 d .
C11 C -0.2104(6) -0.61560(19) -0.0434(2) 0.0693(14) Uani 1 1 d .
C12 C -0.3247(6) -0.6336(2) -0.0980(3) 0.113(2) Uani 1 1 d .
H12 H -0.3923 -0.6635 -0.0901 0.136 Uiso 1 1 calc R
C13 C -0.3420(8) -0.6082(3) -0.1653(3) 0.156(3) Uani 1 1 d .
H13 H -0.4241 -0.6209 -0.2007 0.187 Uiso 1 1 calc R
C14 C -0.1349(7) -0.5510(2) -0.1310(3) 0.116(2) Uani 1 1 d .
H14 H -0.0650 -0.5236 -0.1415 0.139 Uiso 1 1 calc R
C15 C -0.1126(6) -0.5732(2) -0.0610(2) 0.0981(18) Uani 1 1 d .
H15 H -0.0312 -0.5592 -0.0261 0.118 Uiso 1 1 calc R
C16 C 0.0197(5) -0.62034(17) 0.2201(2) 0.0505(11) Uani 1 1 d .
C17 C -0.0281(5) -0.61632(19) 0.2815(2) 0.0711(13) Uani 1 1 d .
H17 H -0.1218 -0.6313 0.2822 0.085 Uiso 1 1 calc R
C18 C 0.0624(5) -0.59020(18) 0.3421(2) 0.0639(12) Uani 1 1 d .
H18 H 0.0258 -0.5857 0.3823 0.077 Uiso 1 1 calc R
C19 C 0.2044(4) -0.57058(15) 0.34515(18) 0.0401(9) Uani 1 1 d .
C20 C 0.2520(4) -0.57265(16) 0.2830(2) 0.0558(11) Uani 1 1 d .
H20 H 0.3462 -0.5581 0.2827 0.067 Uiso 1 1 calc R
C21 C 0.1588(5) -0.59640(17) 0.2211(2) 0.0592(12) Uani 1 1 d .
H21 H 0.1907 -0.5962 0.1792 0.071 Uiso 1 1 calc R
C22 C 0.3050(5) -0.54663(15) 0.41252(19) 0.0393(9) Uani 1 1 d .
C23 C 0.1097(4) -0.41446(16) 0.49348(18) 0.0450(10) Uani 1 1 d .
H23 H 0.0817 -0.4489 0.4632 0.054 Uiso 1 1 calc R
C24 C 0.0186(4) -0.36237(17) 0.48335(17) 0.0472(10) Uani 1 1 d .
H24 H -0.0673 -0.3617 0.4465 0.057 Uiso 1 1 calc R
C25 C 0.0558(4) -0.31063(17) 0.52875(18) 0.0430(10) Uani 1 1 d .
C26 C 0.1885(4) -0.31428(16) 0.58152(18) 0.0476(10) Uani 1 1 d .
H26 H 0.2189 -0.2805 0.6125 0.057 Uiso 1 1 calc R
C27 C 0.2738(4) -0.36805(17) 0.58743(18) 0.0484(10) Uani 1 1 d .
H27 H 0.3617 -0.3695 0.6230 0.058 Uiso 1 1 calc R
C28 C -0.0504(4) -0.25727(17) 0.5219(2) 0.0474(10) Uani 1 1 d .
C29 C -0.0608(5) -0.22148(17) 0.58066(19) 0.0573(12) Uani 1 1 d .
H29 H 0.0046 -0.2287 0.6247 0.069 Uiso 1 1 calc R
C30 C -0.1683(5) -0.17526(18) 0.5735(2) 0.0578(12) Uani 1 1 d .
C31 C -0.2625(4) -0.16633(17) 0.50727(19) 0.0543(11) Uani 1 1 d .
H31 H -0.3366 -0.1357 0.5010 0.065 Uiso 1 1 calc R
C32 C -0.2477(5) -0.20238(18) 0.4502(2) 0.0521(11) Uani 1 1 d .
C33 C -0.3500(5) -0.1964(2) 0.3788(2) 0.0590(12) Uani 1 1 d .
C34 C -0.4445(5) -0.1451(2) 0.3583(2) 0.0757(14) Uani 1 1 d .
H34 H -0.4449 -0.1120 0.3898 0.091 Uiso 1 1 calc R
C35 C -0.5387(6) -0.1438(3) 0.2900(3) 0.0979(19) Uani 1 1 d .
H35 H -0.5994 -0.1085 0.2769 0.118 Uiso 1 1 calc R
C36 C -0.4568(8) -0.2373(3) 0.2635(3) 0.128(3) Uani 1 1 d .
H36 H -0.4596 -0.2701 0.2311 0.153 Uiso 1 1 calc R
C37 C -0.3588(6) -0.2428(2) 0.3292(2) 0.0922(18) Uani 1 1 d .
H37 H -0.2982 -0.2783 0.3398 0.111 Uiso 1 1 calc R
C38 C -0.1881(5) -0.13769(19) 0.6362(2) 0.0622(12) Uani 1 1 d .
C39 C -0.2640(6) -0.0818(2) 0.6269(2) 0.124(2) Uani 1 1 d .
H39 H -0.3002 -0.0657 0.5812 0.149 Uiso 1 1 calc R
C40 C -0.2883(6) -0.0481(2) 0.6859(2) 0.120(2) Uani 1 1 d .
H40 H -0.3424 -0.0106 0.6785 0.144 Uiso 1 1 calc R
C41 C -0.2343(5) -0.06950(18) 0.7530(2) 0.0575(12) Uani 1 1 d .
C42 C -0.1536(5) -0.1234(2) 0.7616(2) 0.0806(15) Uani 1 1 d .
H42 H -0.1110 -0.1378 0.8075 0.097 Uiso 1 1 calc R
C43 C -0.1325(5) -0.1579(2) 0.7041(2) 0.0850(16) Uani 1 1 d .
H43 H -0.0792 -0.1956 0.7122 0.102 Uiso 1 1 calc R
C44 C 0.2722(5) -0.5375(2) 0.6843(2) 0.0550(11) Uani 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Mn1 O1 120.22(9) 3_646 .
O2 Mn1 O3 142.78(10) 3_646 .
O1 Mn1 O3 96.65(10) . .
O2 Mn1 N4 90.45(11) 3_646 .
O1 Mn1 N4 86.66(10) . .
O3 Mn1 N4 97.07(10) . .
O2 Mn1 N1 87.48(11) 3_646 4_646
O1 Mn1 N1 89.75(11) . 4_646
O3 Mn1 N1 87.79(11) . 4_646
N4 Mn1 N1 174.25(11) . 4_646
O2 Mn1 O4 87.87(10) 3_646 .
O1 Mn1 O4 151.75(10) . .
O3 Mn1 O4 55.81(9) . .
N4 Mn1 O4 90.49(10) . .
N1 Mn1 O4 94.78(11) 4_646 .
O2 Mn1 C44 115.18(12) 3_646 .
O1 Mn1 C44 124.47(12) . .
O3 Mn1 C44 27.84(10) . .
N4 Mn1 C44 96.58(11) . .
N1 Mn1 C44 89.15(12) 4_646 .
O4 Mn1 C44 28.14(9) . .
C22 O1 Mn1 128.4(3) . .
C22 O2 Mn1 156.5(3) . 3_646
C44 O3 Mn1 96.4(3) . .
C44 O4 Mn1 85.1(2) . .
C5 N1 C1 116.6(3) . .
C5 N1 Mn1 123.4(3) . 4_445
C1 N1 Mn1 119.7(3) . 4_445
C10 N2 C6 118.6(3) . .
C13 N3 C14 115.7(5) . .
C27 N4 C23 116.2(3) . .
C27 N4 Mn1 121.0(2) . .
C23 N4 Mn1 122.1(2) . .
C32 N5 C28 118.1(3) . .
C36 N6 C35 115.9(5) . .
N1 C1 C2 123.7(4) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 119.6(4) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 117.1(4) . .
C4 C3 C6 123.4(4) . .
C2 C3 C6 119.5(4) . .
C3 C4 C5 119.3(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 123.7(4) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N2 C6 C7 121.1(4) . .
N2 C6 C3 115.3(3) . .
C7 C6 C3 123.5(4) . .
C8 C7 C6 120.6(4) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C9 C8 C7 117.4(4) . .
C9 C8 C16 121.3(4) . .
C7 C8 C16 121.3(4) . .
C8 C9 C10 120.7(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
N2 C10 C9 121.5(4) . .
N2 C10 C11 114.5(4) . .
C9 C10 C11 124.0(4) . .
C12 C11 C15 115.3(4) . .
C12 C11 C10 121.6(5) . .
C15 C11 C10 122.8(4) . .
C11 C12 C13 120.9(5) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
N3 C13 C12 124.5(6) . .
N3 C13 H13 117.8 . .
C12 C13 H13 117.8 . .
N3 C14 C15 123.1(5) . .
N3 C14 H14 118.5 . .
C15 C14 H14 118.5 . .
C11 C15 C14 120.5(5) . .
C11 C15 H15 119.8 . .
C14 C15 H15 119.7 . .
C17 C16 C21 117.9(4) . .
C17 C16 C8 120.9(4) . .
C21 C16 C8 121.2(3) . .
C18 C17 C16 120.2(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 122.4(4) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 C20 117.7(3) . .
C18 C19 C22 121.9(3) . .
C20 C19 C22 120.4(4) . .
C21 C20 C19 119.9(4) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 121.6(4) . .
C20 C21 H21 119.2 . .
C16 C21 H21 119.2 . .
O1 C22 O2 124.8(4) . .
O1 C22 C19 117.9(4) . .
O2 C22 C19 117.2(3) . .
N4 C23 C24 124.0(3) . .
N4 C23 H23 118.0 . .
C24 C23 H23 118.0 . .
C23 C24 C25 119.4(4) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C26 117.1(3) . .
C24 C25 C28 119.0(4) . .
C26 C25 C28 123.7(3) . .
C27 C26 C25 119.6(3) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
N4 C27 C26 123.6(4) . .
N4 C27 H27 118.2 . .
C26 C27 H27 118.2 . .
N5 C28 C29 121.8(4) . .
N5 C28 C25 116.7(3) . .
C29 C28 C25 121.4(4) . .
C30 C29 C28 119.9(4) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 117.9(4) . .
C31 C30 C38 120.4(4) . .
C29 C30 C38 121.6(4) . .
C32 C31 C30 120.4(4) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
N5 C32 C31 121.8(4) . .
N5 C32 C33 115.7(4) . .
C31 C32 C33 122.4(4) . .
C37 C33 C34 115.9(4) . .
C37 C33 C32 120.8(4) . .
C34 C33 C32 123.4(4) . .
C33 C34 C35 119.5(5) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
N6 C35 C34 123.7(5) . .
N6 C35 H35 118.1 . .
C34 C35 H35 118.1 . .
N6 C36 C37 124.8(5) . .
N6 C36 H36 117.6 . .
C37 C36 H36 117.6 . .
C33 C37 C36 120.2(5) . .
C33 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C43 C38 C39 117.4(4) . .
C43 C38 C30 121.7(4) . .
C39 C38 C30 120.9(4) . .
C38 C39 C40 120.7(4) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
C41 C40 C39 121.0(4) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C40 C41 C42 117.7(4) . .
C40 C41 C44 121.4(4) . 2_556
C42 C41 C44 120.8(4) . 2_556
C41 C42 C43 122.0(4) . .
C41 C42 H42 119.0 . .
C43 C42 H42 119.0 . .
C38 C43 C42 121.2(4) . .
C38 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
O3 C44 O4 121.9(4) . .
O3 C44 C41 118.4(4) . 2_546
O4 C44 C41 119.4(4) . 2_546
O3 C44 Mn1 55.8(2) . .
O4 C44 Mn1 66.7(2) . .
C41 C44 Mn1 165.7(3) 2_546 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.066(3) 3_646
Mn1 O1 2.115(2) .
Mn1 O3 2.189(2) .
Mn1 N4 2.238(3) .
Mn1 N1 2.298(3) 4_646
Mn1 O4 2.426(3) .
Mn1 C44 2.631(4) .
O1 C22 1.248(4) .
O2 C22 1.257(4) .
O2 Mn1 2.066(3) 3_646
O3 C44 1.236(4) .
O4 C44 1.245(4) .
N1 C5 1.327(4) .
N1 C1 1.334(4) .
N1 Mn1 2.298(3) 4_445
N2 C10 1.353(4) .
N2 C6 1.354(4) .
N3 C13 1.314(6) .
N3 C14 1.321(6) .
N4 C27 1.346(4) .
N4 C23 1.346(4) .
N5 C32 1.353(4) .
N5 C28 1.351(4) .
N6 C36 1.309(6) .
N6 C35 1.313(6) .
C1 C2 1.384(4) .
C1 H1 0.9300 .
C2 C3 1.383(5) .
C2 H2 0.9300 .
C3 C4 1.388(4) .
C3 C6 1.472(5) .
C4 C5 1.391(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.390(5) .
C7 C8 1.385(4) .
C7 H7 0.9300 .
C8 C9 1.377(4) .
C8 C16 1.487(5) .
C9 C10 1.385(5) .
C9 H9 0.9300 .
C10 C11 1.477(5) .
C11 C12 1.355(5) .
C11 C15 1.377(6) .
C12 C13 1.382(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.401(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.372(5) .
C16 C21 1.385(5) .
C17 C18 1.379(5) .
C17 H17 0.9300 .
C18 C19 1.371(5) .
C18 H18 0.9300 .
C19 C20 1.383(4) .
C19 C22 1.493(4) .
C20 C21 1.388(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C23 C24 1.372(4) .
C23 H23 0.9300 .
C24 C25 1.391(4) .
C24 H24 0.9300 .
C25 C26 1.396(4) .
C25 C28 1.482(5) .
C26 C27 1.373(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.389(4) .
C29 C30 1.379(5) .
C29 H29 0.9300 .
C30 C31 1.376(5) .
C30 C38 1.500(5) .
C31 C32 1.377(4) .
C31 H31 0.9300 .
C32 C33 1.478(5) .
C33 C37 1.361(5) .
C33 C34 1.388(5) .
C34 C35 1.394(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.375(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C43 1.358(5) .
C38 C39 1.365(5) .
C39 C40 1.412(5) .
C39 H39 0.9300 .
C40 C41 1.350(5) .
C40 H40 0.9300 .
C41 C42 1.350(5) .
C41 C44 1.506(5) 2_556
C42 C43 1.385(5) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C41 1.506(5) 2_546
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 Mn1 O1 C22 21.1(3) 3_646 .
O3 Mn1 O1 C22 -153.5(3) . .
N4 Mn1 O1 C22 109.7(3) . .
N1 Mn1 O1 C22 -65.8(3) 4_646 .
O4 Mn1 O1 C22 -165.5(3) . .
C44 Mn1 O1 C22 -154.6(3) . .
O2 Mn1 O3 C44 9.4(3) 3_646 .
O1 Mn1 O3 C44 -178.2(2) . .
N4 Mn1 O3 C44 -90.7(3) . .
N1 Mn1 O3 C44 92.4(3) 4_646 .
O4 Mn1 O3 C44 -4.9(2) . .
O2 Mn1 O4 C44 -166.4(3) 3_646 .
O1 Mn1 O4 C44 19.3(4) . .
O3 Mn1 O4 C44 4.9(2) . .
N4 Mn1 O4 C44 103.1(3) . .
N1 Mn1 O4 C44 -79.2(3) 4_646 .
O2 Mn1 N4 C27 -47.5(3) 3_646 .
O1 Mn1 N4 C27 -167.8(3) . .
O3 Mn1 N4 C27 95.9(3) . .
N1 Mn1 N4 C27 -116.3(12) 4_646 .
O4 Mn1 N4 C27 40.4(3) . .
C44 Mn1 N4 C27 67.9(3) . .
O2 Mn1 N4 C23 142.8(3) 3_646 .
O1 Mn1 N4 C23 22.5(3) . .
O3 Mn1 N4 C23 -73.8(3) . .
N1 Mn1 N4 C23 74.0(13) 4_646 .
O4 Mn1 N4 C23 -129.3(3) . .
C44 Mn1 N4 C23 -101.8(3) . .
C5 N1 C1 C2 0.8(6) . .
Mn1 N1 C1 C2 -174.1(3) 4_445 .
N1 C1 C2 C3 -1.1(6) . .
C1 C2 C3 C4 0.5(6) . .
C1 C2 C3 C6 -178.4(3) . .
C2 C3 C4 C5 0.1(6) . .
C6 C3 C4 C5 179.1(4) . .
C1 N1 C5 C4 -0.1(6) . .
Mn1 N1 C5 C4 174.7(3) 4_445 .
C3 C4 C5 N1 -0.4(6) . .
C10 N2 C6 C7 2.0(6) . .
C10 N2 C6 C3 -179.3(4) . .
C4 C3 C6 N2 157.0(4) . .
C2 C3 C6 N2 -24.1(5) . .
C4 C3 C6 C7 -24.5(6) . .
C2 C3 C6 C7 154.5(4) . .
N2 C6 C7 C8 -1.1(6) . .
C3 C6 C7 C8 -179.6(4) . .
C6 C7 C8 C9 -0.6(6) . .
C6 C7 C8 C16 179.2(4) . .
C7 C8 C9 C10 1.3(6) . .
C16 C8 C9 C10 -178.6(4) . .
C6 N2 C10 C9 -1.4(6) . .
C6 N2 C10 C11 177.8(4) . .
C8 C9 C10 N2 -0.3(7) . .
C8 C9 C10 C11 -179.4(4) . .
N2 C10 C11 C12 15.5(7) . .
C9 C10 C11 C12 -165.4(5) . .
N2 C10 C11 C15 -159.4(4) . .
C9 C10 C11 C15 19.7(7) . .
C15 C11 C12 C13 -2.6(8) . .
C10 C11 C12 C13 -177.9(5) . .
C14 N3 C13 C12 0.6(11) . .
C11 C12 C13 N3 2.2(11) . .
C13 N3 C14 C15 -2.7(10) . .
C12 C11 C15 C14 0.6(8) . .
C10 C11 C15 C14 175.7(5) . .
N3 C14 C15 C11 2.2(9) . .
C9 C8 C16 C17 134.0(4) . .
C7 C8 C16 C17 -45.8(6) . .
C9 C8 C16 C21 -44.1(6) . .
C7 C8 C16 C21 136.1(4) . .
C21 C16 C17 C18 -1.2(6) . .
C8 C16 C17 C18 -179.4(4) . .
C16 C17 C18 C19 -3.6(7) . .
C17 C18 C19 C20 5.4(6) . .
C17 C18 C19 C22 -175.6(4) . .
C18 C19 C20 C21 -2.5(6) . .
C22 C19 C20 C21 178.5(3) . .
C19 C20 C21 C16 -2.2(6) . .
C17 C16 C21 C20 4.0(6) . .
C8 C16 C21 C20 -177.8(4) . .
Mn1 O1 C22 O2 0.0(5) . .
Mn1 O1 C22 C19 177.0(2) . .
Mn1 O2 C22 O1 -51.3(8) 3_646 .
Mn1 O2 C22 C19 131.6(5) 3_646 .
C18 C19 C22 O1 -7.0(5) . .
C20 C19 C22 O1 172.0(3) . .
C18 C19 C22 O2 170.3(4) . .
C20 C19 C22 O2 -10.7(5) . .
C27 N4 C23 C24 0.0(5) . .
Mn1 N4 C23 C24 170.2(3) . .
N4 C23 C24 C25 -1.3(6) . .
C23 C24 C25 C26 1.9(5) . .
C23 C24 C25 C28 -174.1(3) . .
C24 C25 C26 C27 -1.3(5) . .
C28 C25 C26 C27 174.4(3) . .
C23 N4 C27 C26 0.6(5) . .
Mn1 N4 C27 C26 -169.6(3) . .
C25 C26 C27 N4 0.0(6) . .
C32 N5 C28 C29 -0.4(6) . .
C32 N5 C28 C25 175.4(3) . .
C24 C25 C28 N5 -27.5(5) . .
C26 C25 C28 N5 156.8(3) . .
C24 C25 C28 C29 148.3(4) . .
C26 C25 C28 C29 -27.3(6) . .
N5 C28 C29 C30 0.5(6) . .
C25 C28 C29 C30 -175.1(4) . .
C28 C29 C30 C31 0.0(6) . .
C28 C29 C30 C38 177.0(4) . .
C29 C30 C31 C32 -0.6(6) . .
C38 C30 C31 C32 -177.7(4) . .
C28 N5 C32 C31 -0.2(6) . .
C28 N5 C32 C33 -177.1(3) . .
C30 C31 C32 N5 0.7(6) . .
C30 C31 C32 C33 177.4(4) . .
N5 C32 C33 C37 14.7(6) . .
C31 C32 C33 C37 -162.2(4) . .
N5 C32 C33 C34 -166.9(4) . .
C31 C32 C33 C34 16.2(6) . .
C37 C33 C34 C35 -0.7(7) . .
C32 C33 C34 C35 -179.2(4) . .
C36 N6 C35 C34 -1.4(9) . .
C33 C34 C35 N6 1.5(8) . .
C35 N6 C36 C37 0.6(10) . .
C34 C33 C37 C36 0.0(7) . .
C32 C33 C37 C36 178.5(5) . .
N6 C36 C37 C33 0.1(10) . .
C31 C30 C38 C43 158.5(4) . .
C29 C30 C38 C43 -18.5(7) . .
C31 C30 C38 C39 -21.0(7) . .
C29 C30 C38 C39 161.9(5) . .
C43 C38 C39 C40 -2.6(8) . .
C30 C38 C39 C40 177.0(5) . .
C38 C39 C40 C41 1.5(9) . .
C39 C40 C41 C42 1.4(8) . .
C39 C40 C41 C44 -173.8(5) . 2_556
C40 C41 C42 C43 -3.3(8) . .
C44 C41 C42 C43 172.0(4) 2_556 .
C39 C38 C43 C42 0.7(8) . .
C30 C38 C43 C42 -178.8(4) . .
C41 C42 C43 C38 2.3(8) . .
Mn1 O3 C44 O4 9.4(5) . .
Mn1 O3 C44 C41 -164.7(3) . 2_546
Mn1 O4 C44 O3 -8.5(4) . .
Mn1 O4 C44 C41 165.6(4) . 2_546
O2 Mn1 C44 O3 -173.7(2) 3_646 .
O1 Mn1 C44 O3 2.2(3) . .
N4 Mn1 C44 O3 92.7(3) . .
N1 Mn1 C44 O3 -86.9(3) 4_646 .
O4 Mn1 C44 O3 171.3(4) . .
O2 Mn1 C44 O4 15.0(3) 3_646 .
O1 Mn1 C44 O4 -169.1(2) . .
O3 Mn1 C44 O4 -171.3(4) . .
N4 Mn1 C44 O4 -78.6(3) . .
N1 Mn1 C44 O4 101.8(3) 4_646 .
O2 Mn1 C44 C41 -103.5(13) 3_646 2_546
O1 Mn1 C44 C41 72.4(13) . 2_546
O3 Mn1 C44 C41 70.2(13) . 2_546
N4 Mn1 C44 C41 162.9(13) . 2_546
N1 Mn1 C44 C41 -16.7(13) 4_646 2_546
O4 Mn1 C44 C41 -118.5(14) . 2_546
