#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:22:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179107 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306950.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_4306950
loop_
_publ_author_name
'Lin Cheng'
'Wei-Xiong Zhang'
'Bao-Hui Ye'
'Jian-Bin Lin'
'Xiao-Ming Chen'
_publ_section_title
;
In Situ Solvothermal Generation of 1,2,4-Triazolates and Related Compounds
from Organonitrile and Hydrazine Hydrate: A Mechanism Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1135
_journal_page_last               1143
_journal_paper_doi               10.1021/ic061303i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C56 H54 Mn4 N34 O2'
_chemical_formula_weight         1455.09
_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                 131.062(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4385(11)
_cell_length_b                   16.8446(15)
_cell_length_c                   18.7956(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2969.3(5)
_computing_cell_refinement
;
     'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997.'
;
_computing_data_collection
;
          'SMART for Windows NT, Bruker AXS Inc., 1998.' 
;
_computing_molecular_graphics
;
     'XP-Interactive Molecular Graphics, Ver. 6.10, Bruker AXS Inc., 2000.'
;
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APX CCD'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15889
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.8535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1487
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0654
_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)+(0.0998P)²+4.7630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                4672
_reflns_number_total             5830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061303isi20060714_094810_5.cif
_cod_data_source_block           5
_cod_original_cell_volume        2969.3(4)
_cod_database_code               4306950
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.45682(7) -0.43769(4) 0.18252(5) 0.0378(2) Uani 1 1 d . . .
Mn2 Mn -0.28407(6) -0.41094(4) 0.06346(4) 0.0334(2) Uani 1 1 d . . .
N1 N -0.2587(4) -0.4128(3) 0.3351(3) 0.0523(10) Uani 1 1 d . . .
N2 N -0.2804(3) -0.41022(17) 0.1839(2) 0.0244(6) Uani 1 1 d . . .
N3 N -0.0528(4) -0.3605(2) 0.2733(3) 0.0454(9) Uani 1 1 d . . .
H3B H 0.0233 -0.3408 0.3248 0.055 Uiso 1 1 d R . .
N4 N -0.0753(4) -0.3707(2) 0.1915(3) 0.0401(8) Uani 1 1 d . . .
N5 N 0.1178(4) -0.2866(3) 0.2535(3) 0.0552(11) Uani 1 1 d . . .
H5A H 0.1292 -0.2758 0.3028 0.066 Uiso 1 1 d R . .
H5B H 0.1733 -0.2656 0.2464 0.066 Uiso 1 1 d R . .
N6 N -0.1324(4) -0.3891(2) 0.0323(3) 0.0408(8) Uani 1 1 d . . .
N7 N -0.6482(4) -0.7248(2) -0.0425(3) 0.0467(9) Uani 1 1 d . . .
N8 N -0.5218(4) -0.6078(2) 0.0890(3) 0.0390(8) Uani 1 1 d . . .
N9 N -0.4333(4) -0.5649(2) 0.1682(3) 0.0443(9) Uani 1 1 d . . .
N10 N -0.3542(4) -0.6868(3) 0.2057(3) 0.0509(10) Uani 1 1 d . . .
N11 N -0.5011(4) -0.3011(2) 0.1639(3) 0.0445(9) Uani 1 1 d . . .
N12 N -0.6234(4) -0.4168(2) 0.0287(3) 0.0365(8) Uani 1 1 d . . .
N13 N -0.7149(4) -0.4598(2) -0.0531(2) 0.0367(8) Uani 1 1 d . . .
N14 N -0.7772(4) -0.3323(2) -0.0880(3) 0.0424(8) Uani 1 1 d . . .
N15 N -0.5802(5) -0.4584(3) 0.2233(4) 0.0698(13) Uani 1 1 d . . .
N16 N -0.6411(4) -0.4690(2) 0.2485(3) 0.0501(10) Uani 1 1 d . . .
N17 N -0.7031(7) -0.4823(4) 0.2727(5) 0.0942(19) Uani 1 1 d . . .
C1 C -0.2492(7) -0.4179(5) 0.4099(5) 0.084(2) Uani 1 1 d . . .
H1A H -0.3276 -0.4368 0.4009 0.101 Uiso 1 1 calc R . .
C2 C -0.1317(11) -0.3970(9) 0.4978(6) 0.186(7) Uani 1 1 d . . .
H2A H -0.1274 -0.4027 0.5489 0.224 Uiso 1 1 calc R . .
C3 C -0.0200(14) -0.3672(13) 0.5089(8) 0.281(12) Uani 1 1 d . . .
H3A H 0.0618 -0.3509 0.5683 0.337 Uiso 1 1 calc R . .
C4 C -0.0265(10) -0.3610(9) 0.4342(6) 0.188(7) Uani 1 1 d . . .
H4A H 0.0500 -0.3405 0.4419 0.226 Uiso 1 1 calc R . .
C5 C -0.1463(6) -0.3854(4) 0.3480(4) 0.0678(17) Uani 1 1 d . . .
C6 C -0.1629(5) -0.3849(3) 0.2615(3) 0.0449(10) Uani 1 1 d . . .
C7 C 0.0143(4) -0.3358(3) 0.1882(3) 0.0413(10) Uani 1 1 d . . .
C8 C -0.0075(5) -0.3538(3) 0.1020(3) 0.0464(11) Uani 1 1 d . . .
C9 C 0.0913(7) -0.3382(5) 0.0930(5) 0.094(3) Uani 1 1 d . . .
H9A H 0.1763 -0.3127 0.1412 0.113 Uiso 1 1 calc R . .
C10 C 0.0631(8) -0.3605(7) 0.0122(6) 0.128(4) Uani 1 1 d . . .
H10A H 0.1295 -0.3510 0.0052 0.154 Uiso 1 1 calc R . .
C11 C -0.0626(7) -0.3969(5) -0.0579(5) 0.087(2) Uani 1 1 d . . .
H11A H -0.0841 -0.4122 -0.1136 0.104 Uiso 1 1 calc R . .
C12 C -0.1561(6) -0.4103(3) -0.0446(4) 0.0562(13) Uani 1 1 d . . .
H12A H -0.2414 -0.4358 -0.0923 0.067 Uiso 1 1 calc R . .
C13 C -0.7149(6) -0.7803(3) -0.1091(4) 0.0584(13) Uani 1 1 d . . .
H13A H -0.7902 -0.7654 -0.1711 0.070 Uiso 1 1 calc R . .
C14 C -0.6762(7) -0.8594(3) -0.0892(5) 0.0693(16) Uani 1 1 d . . .
H14A H -0.7244 -0.8969 -0.1374 0.083 Uiso 1 1 calc R . .
C15 C -0.5672(6) -0.8819(3) 0.0011(5) 0.0697(16) Uani 1 1 d . . .
H15A H -0.5404 -0.9350 0.0152 0.084 Uiso 1 1 calc R . .
C16 C -0.4960(6) -0.8256(3) 0.0720(4) 0.0590(13) Uani 1 1 d . . .
H16A H -0.4217 -0.8398 0.1345 0.071 Uiso 1 1 calc R . .
C17 C -0.5398(5) -0.7464(3) 0.0465(3) 0.0449(10) Uani 1 1 d . . .
C18 C -0.4720(4) -0.6819(3) 0.1133(3) 0.0398(10) Uani 1 1 d . . .
C19 C -0.3349(5) -0.6122(3) 0.2358(3) 0.0432(11) Uani 1 1 d . . .
C20 C -0.241(3) -0.5998(16) 0.318(2) 0.52(3) Uani 1 1 d . . .
H20A H -0.2783 -0.5731 0.3427 0.783 Uiso 1 1 calc R . .
H20B H -0.1696 -0.5671 0.3268 0.783 Uiso 1 1 calc R . .
H20C H -0.1987 -0.6493 0.3505 0.783 Uiso 1 1 calc R . .
C21 C -0.4388(6) -0.2449(3) 0.2310(4) 0.0582(13) Uani 1 1 d . . .
H21A H -0.3711 -0.2598 0.2940 0.070 Uiso 1 1 calc R . .
C22 C -0.4729(7) -0.1651(3) 0.2088(5) 0.0705(16) Uani 1 1 d . . .
H22A H -0.4287 -0.1273 0.2566 0.085 Uiso 1 1 calc R . .
C23 C -0.5700(7) -0.1424(3) 0.1181(5) 0.0707(16) Uani 1 1 d . . .
H23A H -0.5924 -0.0890 0.1028 0.085 Uiso 1 1 calc R . .
C24 C -0.6360(6) -0.1988(3) 0.0480(4) 0.0559(13) Uani 1 1 d . . .
H24A H -0.7043 -0.1845 -0.0152 0.067 Uiso 1 1 calc R . .
C25 C -0.5976(4) -0.2781(3) 0.0743(3) 0.0394(10) Uani 1 1 d . . .
C26 C -0.6656(4) -0.3421(2) 0.0037(3) 0.0367(9) Uani 1 1 d . . .
C27 C -0.8045(5) -0.4067(3) -0.1200(3) 0.0417(10) Uani 1 1 d . . .
C28 C -0.9262(6) -0.4277(4) -0.2199(4) 0.0694(16) Uani 1 1 d . . .
H28A H -0.9699 -0.3801 -0.2565 0.104 Uiso 1 1 calc R . .
H28B H -0.9950 -0.4578 -0.2233 0.104 Uiso 1 1 calc R . .
H28C H -0.8922 -0.4589 -0.2444 0.104 Uiso 1 1 calc R . .
O1W O -0.7731(5) -0.4549(3) 0.3996(4) 0.0948(15) Uani 1 1 d . . .
H1WA H -0.8575 -0.4303 0.3799 0.114 Uiso 1 1 d R . .
H1WB H -0.7781 -0.4530 0.3469 0.114 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N15 Mn1 N9 93.95(18) . . ?
N15 Mn1 N12 102.51(17) . . ?
N9 Mn1 N12 94.64(14) . . ?
N15 Mn1 N2 163.70(16) . . ?
N9 Mn1 N2 89.71(12) . . ?
N12 Mn1 N2 92.99(12) . . ?
N15 Mn1 N1 90.92(17) . . ?
N9 Mn1 N1 102.26(15) . . ?
N12 Mn1 N1 157.65(14) . . ?
N2 Mn1 N1 72.78(12) . . ?
N15 Mn1 N11 93.41(17) . . ?
N9 Mn1 N11 167.47(15) . . ?
N12 Mn1 N11 73.86(13) . . ?
N2 Mn1 N11 86.04(12) . . ?
N1 Mn1 N11 87.74(15) . . ?
N13 Mn2 N4 109.88(13) 3_445 . ?
N13 Mn2 N2 95.19(12) 3_445 . ?
N4 Mn2 N2 70.40(12) . . ?
N13 Mn2 N8 95.03(13) 3_445 3_445 ?
N4 Mn2 N8 149.75(14) . 3_445 ?
N2 Mn2 N8 125.55(12) . 3_445 ?
N13 Mn2 N6 95.35(13) 3_445 . ?
N4 Mn2 N6 69.94(13) . . ?
N2 Mn2 N6 140.22(11) . . ?
N8 Mn2 N6 91.48(13) 3_445 . ?
N13 Mn2 N7 164.22(13) 3_445 3_445 ?
N4 Mn2 N7 85.40(14) . 3_445 ?
N2 Mn2 N7 86.13(12) . 3_445 ?
N8 Mn2 N7 71.74(14) 3_445 3_445 ?
N6 Mn2 N7 93.59(13) . 3_445 ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Mn1 126.0(4) . . ?
C5 N1 Mn1 115.5(3) . . ?
C6 N2 Mn1 117.4(3) . . ?
C6 N2 Mn2 113.8(3) . . ?
Mn1 N2 Mn2 128.54(13) . . ?
C6 N3 N4 110.5(3) . . ?
C6 N3 H3B 124.7 . . ?
N4 N3 H3B 124.7 . . ?
C7 N4 N3 116.4(3) . . ?
C7 N4 Mn2 121.6(3) . . ?
N3 N4 Mn2 119.3(2) . . ?
C7 N5 H5A 119.9 . . ?
C7 N5 H5B 120.1 . . ?
H5A N5 H5B 120.0 . . ?
C12 N6 C8 118.0(4) . . ?
C12 N6 Mn2 126.4(3) . . ?
C8 N6 Mn2 115.5(3) . . ?
C13 N7 C17 118.6(4) . . ?
C13 N7 Mn2 125.9(3) . 3_445 ?
C17 N7 Mn2 115.2(3) . 3_445 ?
C18 N8 N9 105.4(4) . . ?
C18 N8 Mn2 115.9(3) . 3_445 ?
N9 N8 Mn2 138.7(3) . 3_445 ?
C19 N9 N8 108.2(4) . . ?
C19 N9 Mn1 126.2(3) . . ?
N8 N9 Mn1 125.6(3) . . ?
C19 N10 C18 103.1(4) . . ?
C25 N11 C21 117.9(4) . . ?
C25 N11 Mn1 113.7(3) . . ?
C21 N11 Mn1 128.3(3) . . ?
C26 N12 N13 105.1(3) . . ?
C26 N12 Mn1 115.3(3) . . ?
N13 N12 Mn1 138.9(3) . . ?
C27 N13 N12 105.4(3) . . ?
C27 N13 Mn2 129.2(3) . 3_445 ?
N12 N13 Mn2 125.3(3) . 3_445 ?
C27 N14 C26 101.9(4) . . ?
N16 N15 Mn1 177.4(4) . . ?
N15 N16 N17 177.7(6) . . ?
N1 C1 C2 123.3(6) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 117.4(7) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
C4 C3 C2 120.7(8) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 123.6(5) . . ?
N2 C6 N3 125.7(4) . . ?
N2 C6 C5 118.3(4) . . ?
N3 C6 C5 116.0(4) . . ?
N4 C7 N5 125.4(4) . . ?
N4 C7 C8 114.3(4) . . ?
N5 C7 C8 120.3(4) . . ?
N6 C8 C9 121.3(5) . . ?
N6 C8 C7 114.8(4) . . ?
C9 C8 C7 123.9(4) . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 118.4(6) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
N6 C12 C11 123.6(5) . . ?
N6 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
N7 C13 C14 122.2(6) . . ?
N7 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C17 117.7(5) . . ?
C15 C16 H16A 121.2 . . ?
C17 C16 H16A 121.2 . . ?
N7 C17 C16 122.3(5) . . ?
N7 C17 C18 114.6(4) . . ?
C16 C17 C18 123.1(5) . . ?
N8 C18 N10 111.5(4) . . ?
N8 C18 C17 122.2(4) . . ?
N10 C18 C17 126.3(4) . . ?
C20 C19 N9 130.4(13) . . ?
C20 C19 N10 117.6(13) . . ?
N9 C19 N10 111.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 C22 121.7(5) . . ?
N11 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C25 118.1(5) . . ?
C23 C24 H24A 120.9 . . ?
C25 C24 H24A 120.9 . . ?
N11 C25 C24 122.7(4) . . ?
N11 C25 C26 115.8(4) . . ?
C24 C25 C26 121.5(4) . . ?
N12 C26 N14 114.2(4) . . ?
N12 C26 C25 121.1(4) . . ?
N14 C26 C25 124.6(4) . . ?
N14 C27 N13 113.4(4) . . ?
N14 C27 C28 122.7(4) . . ?
N13 C27 C28 123.9(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H1WA O1W H1WB 106.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N15 2.148(4) . ?
Mn1 N9 2.202(4) . ?
Mn1 N12 2.215(4) . ?
Mn1 N2 2.226(3) . ?
Mn1 N1 2.278(4) . ?
Mn1 N11 2.338(4) . ?
Mn2 N13 2.185(4) 3_445 ?
Mn2 N4 2.187(3) . ?
Mn2 N2 2.234(3) . ?
Mn2 N8 2.248(4) 3_445 ?
Mn2 N6 2.343(4) . ?
Mn2 N7 2.377(4) 3_445 ?
N1 C1 1.333(7) . ?
N1 C5 1.334(6) . ?
N2 C6 1.282(5) . ?
N3 C6 1.302(5) . ?
N3 N4 1.381(5) . ?
N3 H3B 0.8601 . ?
N4 C7 1.297(5) . ?
N5 C7 1.332(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C12 1.321(6) . ?
N6 C8 1.345(6) . ?
N7 C13 1.329(6) . ?
N7 C17 1.336(6) . ?
N7 Mn2 2.377(4) 3_445 ?
N8 C18 1.333(6) . ?
N8 N9 1.341(5) . ?
N8 Mn2 2.248(4) 3_445 ?
N9 C19 1.305(6) . ?
N10 C19 1.334(7) . ?
N10 C18 1.351(6) . ?
N11 C25 1.331(6) . ?
N11 C21 1.342(6) . ?
N12 C26 1.324(5) . ?
N12 N13 1.373(5) . ?
N13 C27 1.335(6) . ?
N13 Mn2 2.185(4) 3_445 ?
N14 C27 1.334(6) . ?
N14 C26 1.335(6) . ?
N15 N16 1.140(6) . ?
N16 N17 1.145(6) . ?
C1 C2 1.349(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.359(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.356(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.357(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.499(7) . ?
C7 C8 1.487(6) . ?
C8 C9 1.372(7) . ?
C9 C10 1.369(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.360(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.359(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.383(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.356(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.402(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.442(7) . ?
C19 C20 1.19(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.390(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.344(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.375(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.396(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.471(6) . ?
C27 C28 1.486(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O1W H1WA 0.9500 . ?
O1W H1WB 0.9498 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A N14 0.86 2.40 3.079(5) 136.6 4_656
N5 H5B N10 0.86 2.23 3.015(5) 151.8 2
O1W H1WA N3 0.95 2.21 3.069(6) 149.3 1_455
O1W H1WB N17 0.95 2.19 3.064(8) 153.3 .
