#------------------------------------------------------------------------------
#$Date: 2017-03-29 15:46:26 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/06/2220698.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_2220698
loop_
_publ_author_name
'Zhao, Pei-Zheng'
'Yan, Feng-Mei'
'Wang, Jian-Ge'
_publ_section_title
;Aqua(2,9-dimethyl-1,10-phenanthroline-κ²N,N')bis(2-hydroxybenzoato-κO)manganese(II)
 2,9-dimethyl-1,10-phenanthroline hemisolvate
;
_journal_coeditor_code           BH2207
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m194
_journal_page_last               m195
_journal_paper_doi               10.1107/S1600536809000981
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn (C7 H5 O3)2 (C14 H12 N2) (H2 O)], 0.5C14 H12 N2'
_chemical_formula_moiety         'C35 H30 Mn N3 O7'
_chemical_formula_sum            'C35 H30 Mn N3 O7'
_chemical_formula_weight         659.56
_chemical_name_systematic
;
Aqua(2,9-dimethyl-1,10-phenanthroline-κ²N,N')bis(2-
hydroxybenzoato-κO)manganese(II) 2,9-dimethyl-1,10-phenanthroline
hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.3420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.225(2)
_cell_length_b                   19.6902(17)
_cell_length_c                   14.0225(12)
_cell_measurement_reflns_used    7104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.53
_cell_volume                     6394.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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    0.0203
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23566
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.8490
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5959
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+6.8361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                4384
_reflns_number_total             5959
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2207.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220698
_cod_database_fobs_code          2220698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Mn Mn1 0.336181(19) 0.09320(2) 0.70559(3) 0.05897(18) Uani d . 1 . .
O O1 0.34065(10) -0.01168(11) 0.6768(2) 0.0831(7) Uani d . 1 . .
O O2 0.43061(12) -0.04509(14) 0.7166(3) 0.1290(13) Uani d . 1 . .
O O5 0.27211(13) 0.07614(13) 0.8014(2) 0.0973(8) Uani d . 1 . .
O O6 0.21336(19) 0.07237(18) 0.6732(2) 0.1386(14) Uani d . 1 . .
O O7 0.1036(2) 0.0548(3) 0.6931(3) 0.1689(17) Uani d . 1 . .
H H7 0.1328 0.0607 0.6647 0.253 Uiso calc R 1 . .
O O8 0.42499(11) 0.08236(12) 0.7546(3) 0.1120(11) Uani d . 1 . .
H H1W 0.4357 0.0437 0.7435 0.168 Uiso d R 1 . .
H H2W 0.4477 0.1137 0.7451 0.168 Uiso d R 1 . .
N N1 0.32803(11) 0.15690(14) 0.57097(16) 0.0647(6) Uani d . 1 . .
N N2 0.34711(10) 0.20176(11) 0.75410(16) 0.0563(6) Uani d . 1 . .
C C1 0.3151(2) 0.0612(2) 0.4651(3) 0.1138(15) Uani d . 1 . .
H H1A 0.3500 0.0402 0.4915 0.171 Uiso calc R 1 . .
H H1B 0.3102 0.0521 0.3977 0.171 Uiso calc R 1 . .
H H1C 0.2828 0.0431 0.4957 0.171 Uiso calc R 1 . .
C C2 0.31853(16) 0.1361(2) 0.4812(2) 0.0828(10) Uani d . 1 . .
C C3 0.31289(17) 0.1831(3) 0.4035(2) 0.0924(12) Uani d . 1 . .
H H3A 0.3073 0.1674 0.3409 0.111 Uiso calc R 1 . .
C C4 0.31578(18) 0.2507(2) 0.4215(3) 0.0972(12) Uani d . 1 . .
H H4A 0.3113 0.2813 0.3709 0.117 Uiso calc R 1 . .
C C5 0.32514(15) 0.2746(2) 0.5132(2) 0.0789(9) Uani d . 1 . .
C C6 0.32921(17) 0.34444(19) 0.5369(3) 0.0901(11) Uani d . 1 . .
H H6 0.3247 0.3763 0.4879 0.108 Uiso calc R 1 . .
C C7 0.33927(18) 0.36627(19) 0.6262(3) 0.0951(12) Uani d . 1 . .
H H7A 0.3418 0.4126 0.6385 0.114 Uiso calc R 1 . .
C C8 0.34610(14) 0.31949(16) 0.7028(3) 0.0744(9) Uani d . 1 . .
C C9 0.35821(17) 0.3382(2) 0.7977(3) 0.0914(11) Uani d . 1 . .
H H9 0.3618 0.3840 0.8132 0.110 Uiso calc R 1 . .
C C10 0.36477(17) 0.2919(2) 0.8670(3) 0.0868(11) Uani d . 1 . .
H H10 0.3734 0.3054 0.9300 0.104 Uiso calc R 1 . .
C C11 0.35866(14) 0.22276(17) 0.8445(2) 0.0685(8) Uani d . 1 . .
C C12 0.36389(18) 0.1703(2) 0.9209(2) 0.0926(12) Uani d . 1 . .
H H12A 0.3262 0.1540 0.9330 0.139 Uiso calc R 1 . .
H H12B 0.3820 0.1898 0.9783 0.139 Uiso calc R 1 . .
H H12C 0.3869 0.1332 0.9007 0.139 Uiso calc R 1 . .
C C13 0.34150(12) 0.24857(14) 0.6833(2) 0.0598(7) Uani d . 1 . .
C C14 0.33147(13) 0.22509(15) 0.5877(2) 0.0622(7) Uani d . 1 . .
C C15 0.37894(15) -0.05680(16) 0.6906(3) 0.0752(9) Uani d . 1 . .
C C16 0.36092(14) -0.12862(14) 0.6736(2) 0.0616(7) Uani d . 1 B .
C C17 0.30455(15) -0.14487(16) 0.6432(2) 0.0712(8) Uani d . 1 . .
H H17 0.2770 -0.1109 0.6325 0.085 Uiso d PR 0.50 A 1
O O4 0.4564(3) -0.1659(4) 0.7233(5) 0.1179(19) Uiso d P 0.50 B 1
H H4D 0.4645 -0.1278 0.7047 0.177 Uiso d PR 0.50 B 1
C C18 0.2891(2) -0.2119(2) 0.6277(3) 0.0975(13) Uani d . 1 C .
H H18 0.2514 -0.2228 0.6063 0.117 Uiso calc R 1 . .
C C19 0.3292(3) -0.2622(2) 0.6438(3) 0.1088(16) Uani d . 1 . .
H H19 0.3182 -0.3071 0.6334 0.131 Uiso calc R 1 C .
C C20 0.3841(3) -0.24798(19) 0.6744(3) 0.1033(14) Uani d . 1 B .
H H20 0.4107 -0.2830 0.6849 0.124 Uiso calc R 1 . .
C C21 0.40101(18) -0.18138(17) 0.6903(3) 0.0817(10) Uani d . 1 . .
H H21 0.4388 -0.1714 0.7123 0.098 Uiso d PR 0.50 B 2
O O3 0.2628(2) -0.0972(3) 0.6327(4) 0.0854(13) Uiso d P 0.50 C 2
H H3D 0.2762 -0.0602 0.6491 0.128 Uiso d PR 0.50 C 2
C C22 0.22287(19) 0.06925(16) 0.7612(3) 0.0768(9) Uani d . 1 . .
C C23 0.17424(14) 0.05748(13) 0.8236(2) 0.0645(8) Uani d . 1 . .
C C24 0.1176(2) 0.0519(2) 0.7857(4) 0.1016(13) Uani d . 1 . .
C C25 0.0734(2) 0.0432(3) 0.8492(6) 0.132(2) Uani d . 1 . .
H H25 0.0351 0.0397 0.8253 0.158 Uiso calc R 1 . .
C C26 0.0871(3) 0.0399(3) 0.9424(6) 0.137(2) Uani d . 1 . .
H H26 0.0575 0.0349 0.9831 0.165 Uiso calc R 1 . .
C C27 0.1427(3) 0.0436(2) 0.9813(4) 0.1140(17) Uani d . 1 . .
H H27 0.1509 0.0395 1.0470 0.137 Uiso calc R 1 . .
C C28 0.18578(16) 0.05344(15) 0.9226(2) 0.0727(9) Uani d . 1 . .
H H28 0.2236 0.0575 0.9488 0.087 Uiso calc R 1 . .
C C29 0.4784(4) 0.1418(3) 0.5219(3) 0.161(5) Uani d PG 0.50 . 3
H H29A 0.5106 0.1126 0.5394 0.241 Uiso d PR 0.50 . 3
H H29B 0.4774 0.1517 0.4547 0.241 Uiso d PR 0.50 . 3
H H29C 0.4432 0.1195 0.5358 0.241 Uiso d PR 0.50 . 3
C C30 0.4845(3) 0.2056(3) 0.5768(3) 0.125(3) Uani d PG 0.50 . 3
C C31 0.4823(2) 0.2698(3) 0.5390(2) 0.145(3) Uani d PG 0.50 . 3
H H31 0.4767 0.2753 0.4731 0.174 Uiso d PR 0.50 . 3
C C32 0.4880(3) 0.3258(3) 0.5959(3) 0.143(3) Uani d PG 0.50 . 3
H H32 0.4860 0.3690 0.5688 0.172 Uiso d PR 0.50 . 3
C C33 0.4969(2) 0.31839(18) 0.6938(3) 0.124(2) Uani d PG 0.50 . 3
C C34 0.49936(18) 0.25172(16) 0.7319(2) 0.0965(18) Uani d PG 0.50 . 3
C C35 0.5041(3) 0.37274(15) 0.7589(4) 0.143(3) Uani d PG 0.50 . 3
H H35 0.5024 0.4168 0.7349 0.171 Uiso d PR 0.50 . 3
N N3 0.4929(2) 0.1958(2) 0.6702(3) 0.0967(19) Uani d PG 0.50 . 3
C C29' 0.5197(4) 0.0964(2) 0.9930(4) 0.124(3) Uani d PG 0.50 . 3
H H29D 0.5221 0.0680 0.9378 0.186 Uiso d PR 0.50 . 3
H H29E 0.4851 0.0859 1.0234 0.186 Uiso d PR 0.50 . 3
H H29F 0.5527 0.0884 1.0371 0.186 Uiso d PR 0.50 . 3
C C30' 0.5187(2) 0.1684(2) 0.9634(3) 0.104(2) Uani d PG 0.50 . 3
C C31' 0.52517(19) 0.2231(3) 1.0247(2) 0.115(2) Uani d PG 0.50 . 3
H H31' 0.5307 0.2159 1.0903 0.139 Uiso d PR 0.50 . 3
C C32' 0.5236(2) 0.2876(2) 0.9901(3) 0.131(3) Uani d PG 0.50 . 3
H H32' 0.5281 0.3240 1.0322 0.158 Uiso d PR 0.50 . 3
C C33' 0.5152(2) 0.29941(17) 0.8935(3) 0.114(2) Uani d PG 0.50 . 3
C C34' 0.50877(17) 0.24249(15) 0.8322(2) 0.0898(19) Uani d PG 0.50 . 3
C C35' 0.5130(3) 0.36443(15) 0.8510(3) 0.131(3) Uani d PG 0.50 . 3
H H35' 0.5180 0.4025 0.8900 0.157 Uiso d PR 0.50 . 3
N N3' 0.5108(2) 0.17597(16) 0.8701(3) 0.0930(19) Uani d PG 0.50 . 3
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1 N2 . . 169.01(9) yes
O5 Mn1 O8 . . 119.39(14) yes
O5 Mn1 N1 . . 127.02(11) yes
O8 Mn1 N1 . . 110.00(12) yes
O5 Mn1 O1 . . 90.77(10) ?
O1 Mn1 O8 . . 84.46(9) ?
O5 Mn1 N2 . . 91.58(10) ?
O8 Mn1 N2 . . 85.04(9) ?
O1 Mn1 N1 . . 112.67(10) ?
N2 Mn1 N1 . . 74.11(9) ?
C15 O1 Mn1 . . 134.8(2) ?
C22 O5 Mn1 . . 113.5(3) ?
C24 O7 H7 . . 109.5 ?
Mn1 O8 H1W . . 109.3 ?
Mn1 O8 H2W . . 119.0 ?
H1W O8 H2W . . 117.1 ?
C2 N1 C14 . . 118.0(3) ?
C2 N1 Mn1 . . 128.2(2) ?
C14 N1 Mn1 . . 113.69(18) ?
C11 N2 C13 . . 119.0(3) ?
C11 N2 Mn1 . . 126.0(2) ?
C13 N2 Mn1 . . 114.98(18) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 121.6(4) ?
N1 C2 C1 . . 116.8(3) ?
C3 C2 C1 . . 121.6(3) ?
C4 C3 C2 . . 119.6(3) ?
C4 C3 H3A . . 120.2 ?
C2 C3 H3A . . 120.2 ?
C3 C4 C5 . . 120.9(4) ?
C3 C4 H4A . . 119.5 ?
C5 C4 H4A . . 119.5 ?
C4 C5 C6 . . 123.8(4) ?
C4 C5 C14 . . 116.9(4) ?
C6 C5 C14 . . 119.3(3) ?
C7 C6 C5 . . 122.6(3) ?
C7 C6 H6 . . 118.7 ?
C5 C6 H6 . . 118.7 ?
C6 C7 C8 . . 120.4(4) ?
C6 C7 H7A . . 119.8 ?
C8 C7 H7A . . 119.8 ?
C9 C8 C7 . . 123.9(4) ?
C9 C8 C13 . . 116.8(3) ?
C7 C8 C13 . . 119.3(3) ?
C10 C9 C8 . . 121.4(3) ?
C10 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
C9 C10 C11 . . 119.8(3) ?
C9 C10 H10 . . 120.1 ?
C11 C10 H10 . . 120.1 ?
N2 C11 C10 . . 121.4(3) ?
N2 C11 C12 . . 117.8(3) ?
C10 C11 C12 . . 120.8(3) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C13 C14 . . 118.0(3) ?
N2 C13 C8 . . 121.6(3) ?
C14 C13 C8 . . 120.3(3) ?
N1 C14 C13 . . 119.1(2) ?
N1 C14 C5 . . 123.0(3) ?
C13 C14 C5 . . 117.9(3) ?
O2 C15 O1 . . 124.4(3) ?
O2 C15 C16 . . 118.3(3) ?
O1 C15 C16 . . 117.3(3) ?
C17 C16 C21 . . 118.8(3) ?
C17 C16 C15 . . 121.1(3) ?
C21 C16 C15 . . 120.1(3) ?
O3 C17 C18 . . 118.1(4) ?
O3 C17 C16 . . 121.9(3) ?
C18 C17 C16 . . 119.9(4) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 120.5 ?
C21 O4 H4D . . 109.2 ?
H4D O4 H21 . . 110.2 ?
C19 C18 C17 . . 120.1(4) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C20 C19 C18 . . 121.4(4) ?
C20 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
C19 C20 C21 . . 120.0(4) ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
O4 C21 C20 . . 121.0(5) ?
O4 C21 C16 . . 119.1(4) ?
C20 C21 C16 . . 119.9(4) ?
C20 C21 H21 . . 120.2 ?
C16 C21 H21 . . 119.9 ?
C17 O3 H3D . . 109.4 ?
H17 O3 H3D . . 106.6 ?
O6 C22 O5 . . 122.3(4) ?
O6 C22 C23 . . 120.3(4) ?
O5 C22 C23 . . 117.4(3) ?
C24 C23 C28 . . 118.9(4) ?
C24 C23 C22 . . 121.6(4) ?
C28 C23 C22 . . 119.6(3) ?
O7 C24 C23 . . 122.2(5) ?
O7 C24 C25 . . 119.2(5) ?
C23 C24 C25 . . 118.6(5) ?
C26 C25 C24 . . 119.7(5) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C27 . . 122.7(5) ?
C25 C26 H26 . . 118.6 ?
C27 C26 H26 . . 118.6 ?
C28 C27 C26 . . 119.0(5) ?
C28 C27 H27 . . 120.5 ?
C26 C27 H27 . . 120.5 ?
C27 C28 C23 . . 121.1(4) ?
C27 C28 H28 . . 119.5 ?
C23 C28 H28 . . 119.5 ?
N3 C30 C31 . . 121.1 ?
N3 C30 C29 . . 113.1 ?
C31 C30 C29 . . 125.8 ?
C32 C31 C30 . . 121.4 ?
C32 C31 H31 . . 119.3 ?
C30 C31 H31 . . 119.3 ?
C31 C32 C33 . . 119.8 ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
C32 C33 C35 . . 124.4 ?
C32 C33 C34 . . 118.1 ?
C35 C33 C34 . . 117.5 ?
N3 C34 C33 . . 119.8 ?
N3 C34 C34' . . 120.8 ?
C33 C34 C34' . . 119.4 ?
C35' C35 C33 . . 123.3 ?
C35' C35 H35 . . 118.4 ?
C33 C35 H35 . . 118.4 ?
C30 N3 C34 . . 119.7 ?
N3' C30' C31' . . 122.0 ?
N3' C30' C29' . . 112.8 ?
C31' C30' C29' . . 125.2 ?
C32' C31' C30' . . 120.6 ?
C32' C31' H31' . . 119.7 ?
C30' C31' H31' . . 119.7 ?
C31' C32' C33' . . 120.6 ?
C31' C32' H32' . . 119.7 ?
C33' C32' H32' . . 119.7 ?
C32' C33' C35' . . 124.6 ?
C32' C33' C34' . . 117.7 ?
C35' C33' C34' . . 117.7 ?
N3' C34' C33' . . 120.5 ?
N3' C34' C34 . . 119.3 ?
C33' C34' C34 . . 120.2 ?
C35 C35' C33' . . 122.0 ?
C35 C35' H35' . . 119.0 ?
C33' C35' H35' . . 119.0 ?
C30' N3' C34' . . 118.5 ?
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 O5 . 2.105(3) y
Mn1 O1 . 2.108(2) y
Mn1 O8 . 2.135(3) y
Mn1 N2 . 2.252(2) y
Mn1 N1 . 2.262(2) y
O1 C15 . 1.262(4) ?
O2 C15 . 1.249(4) ?
O5 C22 . 1.243(5) ?
O6 C22 . 1.238(4) ?
O7 C24 . 1.315(6) ?
O7 H7 . 0.8200 ?
O8 H1W . 0.8200 ?
O8 H2W . 0.8288 ?
N1 C2 . 1.326(4) ?
N1 C14 . 1.364(4) ?
N2 C11 . 1.342(4) ?
N2 C13 . 1.354(4) ?
C1 C2 . 1.494(6) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.428(6) ?
C3 C4 . 1.356(6) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.371(5) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.415(5) ?
C5 C14 . 1.429(4) ?
C6 C7 . 1.329(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.414(5) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.389(5) ?
C8 C13 . 1.425(4) ?
C9 C10 . 1.333(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.402(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.486(5) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C14 . 1.420(4) ?
C15 C16 . 1.489(4) ?
C16 C17 . 1.383(4) ?
C16 C21 . 1.403(5) ?
C17 O3 . 1.350(6) ?
C17 C18 . 1.380(5) ?
C17 H17 . 0.9300 ?
O4 C21 . 1.368(7) ?
O4 H4D . 0.8200 ?
O4 H21 . 0.4385 ?
C18 C19 . 1.366(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.344(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.382(5) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
O3 H17 . 0.4262 ?
O3 H3D . 0.8200 ?
C22 C23 . 1.499(5) ?
C23 C24 . 1.386(5) ?
C23 C28 . 1.396(5) ?
C24 C25 . 1.418(8) ?
C25 C26 . 1.323(8) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.366(8) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.357(6) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 C30 . 1.4759 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 N3 . 1.3240 ?
C30 C31 . 1.3702 ?
C31 C32 . 1.3611 ?
C31 H31 . 0.9300 ?
C32 C33 . 1.3816 ?
C32 H32 . 0.9300 ?
C33 C35 . 1.4076 ?
C33 C34 . 1.4164 ?
C34 N3 . 1.4017 ?
C34 C34' . 1.4192 ?
C35 C35' . 1.3035 ?
C35 H35 . 0.9300 ?
C29' C30' . 1.4763 ?
C29' H29D . 0.9600 ?
C29' H29E . 0.9600 ?
C29' H29F . 0.9600 ?
C30' N3' . 1.3159 ?
C30' C31' . 1.3801 ?
C31' C32' . 1.3576 ?
C31' H31' . 0.9300 ?
C32' C33' . 1.3740 ?
C32' H32' . 0.9300 ?
C33' C35' . 1.4111 ?
C33' C34' . 1.4130 ?
C34' N3' . 1.4129 ?
C35' H35' . 0.9300 ?
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
O8 H2W N3' . 0.83 2.52 3.083(5) 126.5 yes
O8 H2W N3 . 0.83 2.23 3.026(5) 160.4 yes
O8 H1W O2 . 0.82 1.79 2.571(3) 158.7 yes
O7 H7 O6 . 0.82 1.88 2.609(6) 147.3 yes
O4 H4D O2 . 0.82 1.82 2.453(7) 132.6 yes
O3 H3D O1 . 0.82 1.79 2.514(5) 146.1 yes
C12 H12C O8 . 0.96 2.50 3.309(5) 142.0 yes
O8 H2W N3 2_656 0.83 2.38 3.070(4) 140.9 yes
O8 H2W N3' 2_656 0.83 2.30 3.013(6) 144.7 yes
C6 H6 O6 7_556 0.93 2.57 3.450(5) 158.0 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O5 Mn1 O1 C15 . . . . -115.4(4) ?
O8 Mn1 O1 C15 . . . . 4.0(4) ?
N2 Mn1 O1 C15 . . . . -13.1(8) ?
N1 Mn1 O1 C15 . . . . 113.4(4) ?
O1 Mn1 O5 C22 . . . . -81.1(2) ?
O8 Mn1 O5 C22 . . . . -165.2(2) ?
N2 Mn1 O5 C22 . . . . 109.6(2) ?
N1 Mn1 O5 C22 . . . . 38.4(3) ?
O5 Mn1 N1 C2 . . . . -100.0(3) ?
O1 Mn1 N1 C2 . . . . 9.4(3) ?
O8 Mn1 N1 C2 . . . . 101.8(3) ?
N2 Mn1 N1 C2 . . . . -179.7(3) ?
O5 Mn1 N1 C14 . . . . 77.4(2) ?
O1 Mn1 N1 C14 . . . . -173.16(19) ?
O8 Mn1 N1 C14 . . . . -80.8(2) ?
N2 Mn1 N1 C14 . . . . -2.3(2) ?
O5 Mn1 N2 C11 . . . . 54.5(3) ?
O1 Mn1 N2 C11 . . . . -47.8(6) ?
O8 Mn1 N2 C11 . . . . -64.9(3) ?
N1 Mn1 N2 C11 . . . . -177.3(3) ?
O5 Mn1 N2 C13 . . . . -125.9(2) ?
O1 Mn1 N2 C13 . . . . 131.8(5) ?
O8 Mn1 N2 C13 . . . . 114.7(2) ?
N1 Mn1 N2 C13 . . . . 2.30(19) ?
C14 N1 C2 C3 . . . . 1.0(5) ?
Mn1 N1 C2 C3 . . . . 178.3(3) ?
C14 N1 C2 C1 . . . . 179.9(3) ?
Mn1 N1 C2 C1 . . . . -2.8(5) ?
N1 C2 C3 C4 . . . . -1.7(6) ?
C1 C2 C3 C4 . . . . 179.4(4) ?
C2 C3 C4 C5 . . . . 1.2(6) ?
C3 C4 C5 C6 . . . . 179.3(4) ?
C3 C4 C5 C14 . . . . -0.1(6) ?
C4 C5 C6 C7 . . . . -178.8(4) ?
C14 C5 C6 C7 . . . . 0.6(6) ?
C5 C6 C7 C8 . . . . -0.4(7) ?
C6 C7 C8 C9 . . . . 178.2(4) ?
C6 C7 C8 C13 . . . . -0.6(6) ?
C7 C8 C9 C10 . . . . -179.3(4) ?
C13 C8 C9 C10 . . . . -0.5(6) ?
C8 C9 C10 C11 . . . . -0.8(6) ?
C13 N2 C11 C10 . . . . 0.3(4) ?
Mn1 N2 C11 C10 . . . . 179.9(2) ?
C13 N2 C11 C12 . . . . 179.3(3) ?
Mn1 N2 C11 C12 . . . . -1.1(4) ?
C9 C10 C11 N2 . . . . 1.0(6) ?
C9 C10 C11 C12 . . . . -178.0(4) ?
C11 N2 C13 C14 . . . . 177.6(3) ?
Mn1 N2 C13 C14 . . . . -2.0(3) ?
C11 N2 C13 C8 . . . . -1.6(4) ?
Mn1 N2 C13 C8 . . . . 178.7(2) ?
C9 C8 C13 N2 . . . . 1.7(5) ?
C7 C8 C13 N2 . . . . -179.3(3) ?
C9 C8 C13 C14 . . . . -177.5(3) ?
C7 C8 C13 C14 . . . . 1.4(5) ?
C2 N1 C14 C13 . . . . 179.9(3) ?
Mn1 N1 C14 C13 . . . . 2.2(3) ?
C2 N1 C14 C5 . . . . 0.2(5) ?
Mn1 N1 C14 C5 . . . . -177.5(2) ?
N2 C13 C14 N1 . . . . -0.1(4) ?
C8 C13 C14 N1 . . . . 179.1(3) ?
N2 C13 C14 C5 . . . . 179.5(3) ?
C8 C13 C14 C5 . . . . -1.2(4) ?
C4 C5 C14 N1 . . . . -0.6(5) ?
C6 C5 C14 N1 . . . . 179.9(3) ?
C4 C5 C14 C13 . . . . 179.7(3) ?
C6 C5 C14 C13 . . . . 0.2(5) ?
Mn1 O1 C15 O2 . . . . -10.6(7) ?
Mn1 O1 C15 C16 . . . . 169.9(2) ?
O2 C15 C16 C17 . . . . -179.0(4) ?
O1 C15 C16 C17 . . . . 0.5(5) ?
O2 C15 C16 C21 . . . . 2.4(5) ?
O1 C15 C16 C21 . . . . -178.1(3) ?
C21 C16 C17 O3 . . . . 174.9(4) ?
C15 C16 C17 O3 . . . . -3.7(5) ?
C21 C16 C17 C18 . . . . -1.6(5) ?
C15 C16 C17 C18 . . . . 179.8(3) ?
O3 C17 C18 C19 . . . . -175.6(4) ?
C16 C17 C18 C19 . . . . 1.0(6) ?
C17 C18 C19 C20 . . . . -0.2(7) ?
C18 C19 C20 C21 . . . . 0.0(7) ?
C19 C20 C21 O4 . . . . 178.7(5) ?
C19 C20 C21 C16 . . . . -0.6(6) ?
C17 C16 C21 O4 . . . . -177.9(4) ?
C15 C16 C21 O4 . . . . 0.7(6) ?
C17 C16 C21 C20 . . . . 1.4(5) ?
C15 C16 C21 C20 . . . . -180.0(3) ?
Mn1 O5 C22 O6 . . . . -0.1(4) ?
Mn1 O5 C22 C23 . . . . -179.5(2) ?
O6 C22 C23 C24 . . . . -2.1(5) ?
O5 C22 C23 C24 . . . . 177.4(3) ?
O6 C22 C23 C28 . . . . 179.4(3) ?
O5 C22 C23 C28 . . . . -1.2(4) ?
C28 C23 C24 O7 . . . . -179.5(4) ?
C22 C23 C24 O7 . . . . 1.9(6) ?
C28 C23 C24 C25 . . . . 0.7(5) ?
C22 C23 C24 C25 . . . . -177.8(4) ?
O7 C24 C25 C26 . . . . 179.7(6) ?
C23 C24 C25 C26 . . . . -0.5(7) ?
C24 C25 C26 C27 . . . . -1.0(9) ?
C25 C26 C27 C28 . . . . 2.4(8) ?
C26 C27 C28 C23 . . . . -2.1(6) ?
C24 C23 C28 C27 . . . . 0.6(5) ?
C22 C23 C28 C27 . . . . 179.2(3) ?
N3 C30 C31 C32 . . . . -0.6 ?
C29 C30 C31 C32 . . . . 179.5 ?
C30 C31 C32 C33 . . . . 0.6 ?
C31 C32 C33 C35 . . . . 179.2 ?
C31 C32 C33 C34 . . . . -0.3 ?
C32 C33 C34 N3 . . . . 0.0 ?
C35 C33 C34 N3 . . . . -179.5 ?
C32 C33 C34 C34' . . . . 179.6 ?
C35 C33 C34 C34' . . . . 0.1 ?
C32 C33 C35 C35' . . . . -179.3 ?
C34 C33 C35 C35' . . . . 0.2 ?
C31 C30 N3 C34 . . . . 0.3 ?
C29 C30 N3 C34 . . . . -179.8 ?
C33 C34 N3 C30 . . . . 0.0 ?
C34' C34 N3 C30 . . . . -179.6 ?
N3' C30' C31' C32' . . . . 0.1 ?
C29' C30' C31' C32' . . . . 179.9 ?
C30' C31' C32' C33' . . . . 0.2 ?
C31' C32' C33' C35' . . . . -180.0 ?
C31' C32' C33' C34' . . . . -0.3 ?
C32' C33' C34' N3' . . . . 0.1 ?
C35' C33' C34' N3' . . . . 179.8 ?
C32' C33' C34' C34 . . . . 179.2 ?
C35' C33' C34' C34 . . . . -1.1 ?
N3 C34 C34' N3' . . . . -0.9 ?
C33 C34 C34' N3' . . . . 179.5 ?
N3 C34 C34' C33' . . . . 180.0 ?
C33 C34 C34' C33' . . . . 0.4 ?
C33 C35 C35' C33' . . . . -1.0 ?
C32' C33' C35' C35 . . . . -179.0 ?
C34' C33' C35' C35 . . . . 1.4 ?
C31' C30' N3' C34' . . . . -0.2 ?
C29' C30' N3' C34' . . . . 179.9 ?
C33' C34' N3' C30' . . . . 0.1 ?
C34 C34' N3' C30' . . . . -179.0 ?
