#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/37/2013752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013752
loop_
_publ_author_name
'Lu, Liping '
'Zhu, Miaoli'
'Yang, Pin'
_publ_section_title
;
 Cocrystal of the [MnIV(C₂H₇N₅)₃]⁴⁺ ion and biguanidium: a
 double hydrogen-bond interaction with guanidinium-recognizing anions
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m18
_journal_page_last               m20
_journal_paper_doi               10.1107/S0108270103024892
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C2 H9 N5) [Mn (C2 H7 N5)3] (N O3)6'
_chemical_formula_moiety         'C2 H9 N5 2+, C6 H21 Mn N15 4+, 6N O3 1-'
_chemical_formula_sum            'C8 H30 Mn N26 O18'
_chemical_formula_weight         833.52
_chemical_name_systematic
;
Tribiguanidomanganese(iV) biguuanidium hexanitrate
;
_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                105.673(2)
_cell_angle_beta                 104.037(2)
_cell_angle_gamma                104.891(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4222(19)
_cell_length_b                   12.803(3)
_cell_length_c                   14.452(3)
_cell_measurement_reflns_used    2688
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.36
_cell_volume                     1528.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      184(2)
_diffrn_measured_fraction_theta_full 26.51
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SMART 1K CCD area-detector'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6316
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.8741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0455
_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)+(0.058P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                4160
_reflns_number_total             5274
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa1036.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1528.3(5)
_cod_database_code               2013752
_cod_database_fobs_code          2013752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn1 0.26973(5) 0.33181(4) 0.13314(3) 0.01802(14) Uani d . 1 . . Mn
N1 0.1220(3) 0.3343(2) 0.20574(18) 0.0203(6) Uani d . 1 . . N
H1 0.0276 0.2842 0.1700 0.024 Uiso calc R 1 . . H
N2 0.0191(3) 0.3822(2) 0.3351(2) 0.0286(6) Uani d . 1 . . N
H2A -0.0725 0.3292 0.2972 0.034 Uiso calc R 1 . . H
H2B 0.0335 0.4258 0.3975 0.034 Uiso calc R 1 . . H
N3 0.2738(3) 0.4796(2) 0.36239(19) 0.0262(6) Uani d . 1 . . N
H3 0.2743 0.5212 0.4220 0.031 Uiso calc R 1 . . H
N4 0.4211(3) 0.4511(2) 0.25510(18) 0.0209(6) Uani d . 1 . . N
H4 0.5150 0.4744 0.2510 0.025 Uiso calc R 1 . . H
N5 0.5320(3) 0.5868(2) 0.41870(19) 0.0306(7) Uani d . 1 . . N
H5A 0.6236 0.6077 0.4109 0.037 Uiso calc R 1 . . H
H5B 0.5205 0.6205 0.4767 0.037 Uiso calc R 1 . . H
C1 0.1359(3) 0.3964(3) 0.2980(2) 0.0220(7) Uani d . 1 . . C
C2 0.4118(3) 0.5047(2) 0.3433(2) 0.0224(7) Uani d . 1 . . C
N6 0.2130(3) 0.4427(2) 0.07551(18) 0.0207(6) Uani d . 1 . . N
H6 0.1875 0.4958 0.1141 0.025 Uiso calc R 1 . . H
N7 0.1430(3) 0.5095(2) -0.0566(2) 0.0289(6) Uani d . 1 . . N
H7A 0.0984 0.5522 -0.0238 0.035 Uiso calc R 1 . . H
H7B 0.1437 0.5086 -0.1176 0.035 Uiso calc R 1 . . H
N8 0.2746(3) 0.3816(2) -0.07158(19) 0.0227(6) Uani d . 1 . . N
H8 0.2386 0.3624 -0.1383 0.027 Uiso calc R 1 . . H
N9 0.4186(3) 0.3410(2) 0.06021(18) 0.0200(6) Uani d . 1 . . N
H9 0.5118 0.3421 0.0916 0.024 Uiso calc R 1 . . H
N10 0.4771(3) 0.3199(2) -0.0892(2) 0.0293(6) Uani d . 1 . . N
H10A 0.5560 0.2984 -0.0661 0.035 Uiso calc R 1 . . H
H10B 0.4547 0.3243 -0.1505 0.035 Uiso calc R 1 . . H
C3 0.2091(3) 0.4462(2) -0.0140(2) 0.0211(7) Uani d . 1 . . C
C4 0.3917(3) 0.3457(2) -0.0315(2) 0.0217(7) Uani d . 1 . . C
N11 0.3346(3) 0.2140(2) 0.17085(19) 0.0199(5) Uani d . 1 . . N
H11 0.3701 0.2268 0.2366 0.024 Uiso calc R 1 . . H
N12 0.4179(3) 0.0574(2) 0.1385(2) 0.0266(6) Uani d . 1 . . N
H12A 0.4814 0.0825 0.2018 0.032 Uiso calc R 1 . . H
H12B 0.4118 -0.0076 0.0943 0.032 Uiso calc R 1 . . H
N13 0.2369(3) 0.0721(2) 0.00952(18) 0.0199(6) Uani d . 1 . . N
H13 0.2555 0.0174 -0.0325 0.024 Uiso calc R 1 . . H
N14 0.1098(3) 0.2058(2) 0.01792(18) 0.0193(5) Uani d . 1 . . N
H14 0.0219 0.2172 -0.0054 0.023 Uiso calc R 1 . . H
N15 0.0056(3) 0.0296(2) -0.11539(19) 0.0237(6) Uani d . 1 . . N
H15A -0.0762 0.0463 -0.1422 0.028 Uiso calc R 1 . . H
H15B 0.0140 -0.0371 -0.1453 0.028 Uiso calc R 1 . . H
C5 0.1165(3) 0.1053(2) -0.0297(2) 0.0186(6) Uani d . 1 . . C
C6 0.3314(3) 0.1175(2) 0.1098(2) 0.0194(7) Uani d . 1 . . C
N16 0.0987(3) 0.8390(2) 0.5659(2) 0.0270(6) Uani d . 1 . . N
H16A 0.0249 0.8384 0.5934 0.032 Uiso calc R 1 . . H
H16B 0.1877 0.8358 0.5998 0.032 Uiso calc R 1 . . H
N17 -0.0553(3) 0.8495(2) 0.4233(2) 0.0298(6) Uani d . 1 . . N
H17A -0.1299 0.8490 0.4500 0.036 Uiso calc R 1 . . H
H17B -0.0692 0.8533 0.3620 0.036 Uiso calc R 1 . . H
N18 0.1872(3) 0.8458(2) 0.42912(19) 0.0246(6) Uani d . 1 . . N
H18 0.1574 0.8363 0.3639 0.030 Uiso calc R 1 . . H
N19 0.4153(3) 0.9236(2) 0.57026(19) 0.0261(6) Uani d . 1 . . N
H19A 0.5143 0.9335 0.5976 0.031 Uiso calc R 1 . . H
H19B 0.3667 0.9563 0.6077 0.031 Uiso calc R 1 . . H
N20 0.4079(3) 0.8099(2) 0.4155(2) 0.0263(6) Uani d . 1 . . N
H20A 0.5068 0.8183 0.4407 0.032 Uiso calc R 1 . . H
H20B 0.3547 0.7677 0.3509 0.032 Uiso calc R 1 . . H
C7 0.0760(3) 0.8447(3) 0.4745(2) 0.0225(7) Uani d . 1 . . C
C8 0.3404(3) 0.8600(3) 0.4737(2) 0.0222(7) Uani d . 1 . . C
N21 0.7110(3) 0.2101(2) 0.0802(2) 0.0244(6) Uani d . 1 . . N
O1 0.7321(3) 0.30816(18) 0.13895(16) 0.0307(5) Uani d . 1 . . O
O2 0.5951(2) 0.16052(19) 0.00081(17) 0.0327(6) Uani d . 1 . . O
O3 0.8082(2) 0.16062(18) 0.10169(18) 0.0318(6) Uani d . 1 . . O
N22 0.6568(3) 0.3131(2) 0.3958(2) 0.0245(6) Uani d . 1 . . N
O4 0.6754(2) 0.25013(19) 0.32034(16) 0.0310(5) Uani d . 1 . . O
O5 0.7708(2) 0.3715(2) 0.47552(17) 0.0349(6) Uani d . 1 . . O
O6 0.5238(2) 0.31558(19) 0.39233(17) 0.0301(5) Uani d . 1 . . O
N23 0.8362(3) 0.5831(2) 0.3120(2) 0.0309(7) Uani d . 1 . . N
O7 0.7125(3) 0.5779(2) 0.24814(18) 0.0402(6) Uani d . 1 . . O
O8 0.9560(3) 0.5959(2) 0.28914(19) 0.0427(6) Uani d . 1 . . O
O9 0.8314(3) 0.5750(2) 0.39474(18) 0.0437(6) Uani d . 1 . . O
N24 0.7762(3) 0.8825(2) 0.6299(2) 0.0265(6) Uani d . 1 . . N
O10 0.7169(2) 0.9387(2) 0.68310(17) 0.0340(6) Uani d . 1 . . O
O11 0.8824(3) 0.8512(2) 0.66983(18) 0.0371(6) Uani d . 1 . . O
O12 0.7287(3) 0.8562(2) 0.53412(17) 0.0416(6) Uani d . 1 . . O
N25 0.1679(3) 0.7363(2) 0.1652(2) 0.0252(6) Uani d . 1 . . N
O13 0.2391(3) 0.67981(19) 0.20335(17) 0.0341(6) Uani d . 1 . . O
O14 0.1249(3) 0.8077(2) 0.21814(17) 0.0352(6) Uani d . 1 . . O
O15 0.1383(3) 0.7204(2) 0.07225(17) 0.0339(6) Uani d . 1 . . O
N26 0.2725(3) 0.0783(2) 0.7437(2) 0.0306(7) Uani d . 1 . . N
O16 0.1725(3) 0.1214(2) 0.76133(18) 0.0399(6) Uani d . 1 . . O
O17 0.3379(3) 0.1043(2) 0.68261(18) 0.0380(6) Uani d . 1 . . O
O18 0.3074(3) 0.0120(2) 0.78622(19) 0.0491(7) Uani d . 1 . . O
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.0000 '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_publ_flag
N4 Mn1 N11 91.80(10) y
N4 Mn1 N14 175.03(10) y
N11 Mn1 N14 85.68(10) y
N4 Mn1 N1 86.43(10) y
N11 Mn1 N1 96.47(10) y
N14 Mn1 N1 89.59(10) y
N4 Mn1 N9 91.95(10) y
N11 Mn1 N9 87.65(10) y
N14 Mn1 N9 92.22(10) y
N1 Mn1 N9 175.62(10) y
N4 Mn1 N6 92.87(10) y
N11 Mn1 N6 170.82(10) y
N14 Mn1 N6 90.22(10) y
N1 Mn1 N6 91.70(10) y
N9 Mn1 N6 84.30(10) y
C1 N1 Mn1 132.2(2) ?
C1 N1 H1 113.9 ?
Mn1 N1 H1 113.9 ?
C1 N2 H2A 120.0 ?
C1 N2 H2B 120.0 ?
H2A N2 H2B 120.0 ?
C1 N3 C2 126.2(3) ?
C1 N3 H3 116.9 ?
C2 N3 H3 116.9 ?
C2 N4 Mn1 132.4(2) ?
C2 N4 H4 113.8 ?
Mn1 N4 H4 113.8 ?
C2 N5 H5A 120.0 ?
C2 N5 H5B 120.0 ?
H5A N5 H5B 120.0 ?
N1 C1 N2 122.9(3) ?
N1 C1 N3 121.2(3) ?
N2 C1 N3 115.9(3) ?
N4 C2 N5 123.0(3) ?
N4 C2 N3 121.4(3) ?
N5 C2 N3 115.5(3) ?
C3 N6 Mn1 126.6(2) ?
C3 N6 H6 116.7 ?
Mn1 N6 H6 116.7 ?
C3 N7 H7A 120.0 ?
C3 N7 H7B 120.0 ?
H7A N7 H7B 120.0 ?
C4 N8 C3 124.0(3) ?
C4 N8 H8 118.0 ?
C3 N8 H8 118.0 ?
C4 N9 Mn1 125.5(2) ?
C4 N9 H9 117.2 ?
Mn1 N9 H9 117.2 ?
C4 N10 H10A 120.0 ?
C4 N10 H10B 120.0 ?
H10A N10 H10B 120.0 ?
N6 C3 N7 123.7(3) ?
N6 C3 N8 120.6(3) ?
N7 C3 N8 115.7(3) ?
N9 C4 N10 123.2(3) ?
N9 C4 N8 120.5(3) ?
N10 C4 N8 116.3(3) ?
C6 N11 Mn1 127.0(2) ?
C6 N11 H11 116.5 ?
Mn1 N11 H11 116.5 ?
C6 N12 H12A 120.0 ?
C6 N12 H12B 120.0 ?
H12A N12 H12B 120.0 ?
C5 N13 C6 124.8(2) ?
C5 N13 H13 117.6 ?
C6 N13 H13 117.6 ?
C5 N14 Mn1 127.7(2) ?
C5 N14 H14 116.1 ?
Mn1 N14 H14 116.1 ?
C5 N15 H15A 120.0 ?
C5 N15 H15B 120.0 ?
H15A N15 H15B 120.0 ?
N14 C5 N15 122.5(3) ?
N14 C5 N13 120.6(3) ?
N15 C5 N13 116.8(3) ?
N11 C6 N12 123.3(3) ?
N11 C6 N13 120.9(3) ?
N12 C6 N13 115.8(3) ?
C7 N16 H16A 120.0 ?
C7 N16 H16B 120.0 ?
H16A N16 H16B 120.0 ?
C7 N17 H17A 120.0 ?
C7 N17 H17B 120.0 ?
H17A N17 H17B 120.0 ?
C7 N18 C8 127.3(3) ?
C7 N18 H18 116.3 ?
C8 N18 H18 116.3 ?
C8 N19 H19A 120.0 ?
C8 N19 H19B 120.0 ?
H19A N19 H19B 120.0 ?
C8 N20 H20A 120.0 ?
C8 N20 H20B 120.0 ?
H20A N20 H20B 120.0 ?
N17 C7 N16 120.8(3) ?
N17 C7 N18 117.3(3) ?
N16 C7 N18 121.9(3) ?
N20 C8 N19 122.0(3) ?
N20 C8 N18 117.1(3) ?
N19 C8 N18 120.8(3) ?
O1 N21 O2 120.5(2) ?
O1 N21 O3 119.5(3) ?
O2 N21 O3 119.9(2) ?
O4 N22 O5 119.8(2) ?
O4 N22 O6 120.1(3) ?
O5 N22 O6 120.1(3) ?
O8 N23 O9 122.6(3) ?
O8 N23 O7 118.9(3) ?
O9 N23 O7 118.5(3) ?
O10 N24 O11 120.6(3) ?
O10 N24 O12 120.1(3) ?
O11 N24 O12 119.3(3) ?
O14 N25 O13 121.0(3) ?
O14 N25 O15 119.3(2) ?
O13 N25 O15 119.6(3) ?
O18 N26 O16 120.5(3) ?
O18 N26 O17 120.7(3) ?
O16 N26 O17 118.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N4 . 1.918(2) y
Mn1 N11 . 1.924(2) y
Mn1 N14 . 1.931(2) y
Mn1 N1 . 1.937(2) y
Mn1 N9 . 1.947(2) y
Mn1 N6 . 1.952(2) y
N1 C1 . 1.309(4) ?
N1 H1 . 0.8800 ?
N2 C1 . 1.330(4) ?
N2 H2A . 0.8800 ?
N2 H2B . 0.8800 ?
N3 C1 . 1.362(4) ?
N3 C2 . 1.371(4) ?
N3 H3 . 0.8800 ?
N4 C2 . 1.310(4) ?
N4 H4 . 0.8800 ?
N5 C2 . 1.321(4) ?
N5 H5A . 0.8800 ?
N5 H5B . 0.8800 ?
N6 C3 . 1.299(4) ?
N6 H6 . 0.8800 ?
N7 C3 . 1.329(3) ?
N7 H7A . 0.8800 ?
N7 H7B . 0.8800 ?
N8 C4 . 1.364(4) ?
N8 C3 . 1.376(4) ?
N8 H8 . 0.8800 ?
N9 C4 . 1.309(4) ?
N9 H9 . 0.8800 ?
N10 C4 . 1.328(4) ?
N10 H10A . 0.8800 ?
N10 H10B . 0.8800 ?
N11 C6 . 1.298(4) ?
N11 H11 . 0.8800 ?
N12 C6 . 1.327(3) ?
N12 H12A . 0.8800 ?
N12 H12B . 0.8800 ?
N13 C5 . 1.362(3) ?
N13 C6 . 1.372(4) ?
N13 H13 . 0.8800 ?
N14 C5 . 1.311(4) ?
N14 H14 . 0.8800 ?
N15 C5 . 1.330(4) ?
N15 H15A . 0.8800 ?
N15 H15B . 0.8800 ?
N16 C7 . 1.311(4) ?
N16 H16A . 0.8800 ?
N16 H16B . 0.8800 ?
N17 C7 . 1.304(4) ?
N17 H17A . 0.8800 ?
N17 H17B . 0.8800 ?
N18 C7 . 1.364(4) ?
N18 C8 . 1.372(4) ?
N18 H18 . 0.8800 ?
N19 C8 . 1.312(4) ?
N19 H19A . 0.8800 ?
N19 H19B . 0.8800 ?
N20 C8 . 1.305(4) ?
N20 H20A . 0.8800 ?
N20 H20B . 0.8800 ?
N21 O1 . 1.245(3) ?
N21 O2 . 1.247(3) ?
N21 O3 . 1.266(3) ?
N22 O4 . 1.249(3) ?
N22 O5 . 1.250(3) ?
N22 O6 . 1.252(3) ?
N23 O8 . 1.235(3) ?
N23 O9 . 1.239(3) ?
N23 O7 . 1.272(3) ?
N24 O10 . 1.240(3) ?
N24 O11 . 1.243(3) ?
N24 O12 . 1.265(3) ?
N25 O14 . 1.243(3) ?
N25 O13 . 1.250(3) ?
N25 O15 . 1.252(3) ?
N26 O18 . 1.239(3) ?
N26 O16 . 1.250(3) ?
N26 O17 . 1.259(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N20 H20B O13 . 0.88 1.99 2.866(3) 177 y
N20 H20A O12 . 0.88 2.05 2.906(3) 165 y
N19 H19B O17 1_565 0.88 2.03 2.818(3) 148 y
N19 H19A O10 . 0.88 1.98 2.841(3) 165 y
N18 H18 O14 . 0.88 1.97 2.839(3) 170 y
N17 H17B O16 2_566 0.88 1.97 2.792(3) 156 y
N17 H17A O12 1_455 0.88 2.01 2.883(3) 170 y
N16 H16A O11 1_455 0.88 1.94 2.820(3) 173 y
N16 H16B O4 2_666 0.88 2.21 3.017(3) 152 y
N14 H14 O15 2_565 0.88 2.04 2.894(3) 162 y
N13 H13 O3 2_655 0.88 2.08 2.841(3) 144 y
N12 H12B O2 2_655 0.88 2.04 2.919(3) 177 y
N11 H11 O6 . 0.88 2.16 2.984(3) 157 y
N9 H9 O1 . 0.88 2.21 3.077(3) 167 y
N7 H7B O8 2_665 0.88 2.29 3.060(4) 146 y
N7 H7A O15 . 0.88 2.10 2.854(3) 143 y
N6 H6 O13 . 0.88 2.22 3.009(3) 150 y
N5 H5B O6 2_666 0.88 2.04 2.913(3) 175 y
N5 H5A O9 . 0.88 2.16 2.961(4) 152 y
N4 H4 O7 . 0.88 2.00 2.848(3) 160 y
N3 H3 O5 2_666 0.88 1.94 2.788(3) 161 y
N1 H1 O3 1_455 0.88 2.06 2.934(3) 173 y
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_publ_flag
N4 Mn1 N1 C1 0.6(3) y
N11 Mn1 N1 C1 92.0(3) ?
N14 Mn1 N1 C1 177.6(3) ?
N6 Mn1 N1 C1 -92.2(3) ?
N11 Mn1 N4 C2 -97.4(3) ?
N1 Mn1 N4 C2 -1.1(3) ?
N9 Mn1 N4 C2 174.9(3) ?
N6 Mn1 N4 C2 90.5(3) ?
Mn1 N1 C1 N2 -177.9(2) ?
Mn1 N1 C1 N3 1.3(4) ?
C2 N3 C1 N1 -3.5(5) ?
C2 N3 C1 N2 175.8(3) ?
Mn1 N4 C2 N5 -179.4(2) ?
Mn1 N4 C2 N3 -0.5(4) ?
C1 N3 C2 N4 3.1(5) ?
C1 N3 C2 N5 -177.9(3) ?
N4 Mn1 N6 C3 127.5(3) ?
N14 Mn1 N6 C3 -56.4(3) ?
N1 Mn1 N6 C3 -146.0(2) ?
N9 Mn1 N6 C3 35.8(2) y
N4 Mn1 N9 C4 -133.0(2) ?
N11 Mn1 N9 C4 135.3(2) ?
N14 Mn1 N9 C4 49.7(2) ?
N6 Mn1 N9 C4 -40.3(2) ?
Mn1 N6 C3 N7 167.2(2) ?
Mn1 N6 C3 N8 -12.3(4) ?
C4 N8 C3 N6 -25.0(4) ?
C4 N8 C3 N7 155.5(3) ?
Mn1 N9 C4 N10 -160.6(2) ?
Mn1 N9 C4 N8 21.4(4) ?
C3 N8 C4 N9 20.2(4) ?
C3 N8 C4 N10 -157.9(3) ?
N4 Mn1 N11 C6 -148.9(2) ?
N14 Mn1 N11 C6 35.4(2) y
N1 Mn1 N11 C6 124.5(2) ?
N9 Mn1 N11 C6 -57.0(2) ?
N11 Mn1 N14 C5 -30.2(2) ?
N1 Mn1 N14 C5 -126.7(2) ?
N9 Mn1 N14 C5 57.2(2) ?
N6 Mn1 N14 C5 141.6(2) ?
Mn1 N14 C5 N15 -172.3(2) ?
Mn1 N14 C5 N13 10.1(4) ?
C6 N13 C5 N14 20.5(4) ?
C6 N13 C5 N15 -157.2(3) ?
Mn1 N11 C6 N12 159.1(2) ?
Mn1 N11 C6 N13 -20.4(4) ?
C5 N13 C6 N11 -15.4(4) ?
C5 N13 C6 N12 165.1(3) ?
C8 N18 C7 N17 168.7(3) ?
C8 N18 C7 N16 -11.3(5) ?
C7 N18 C8 N20 150.3(3) ?
C7 N18 C8 N19 -31.3(5) ?
