#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/61/2226171.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_2226171
loop_
_publ_author_name
'Yu, Gui-Miao'
'Li, Yun-Hui'
'Zou, Li-Fei'
'Zhu, Jian-Wei'
'Liu, Xiao-Qiu'
_publ_section_title
;
 Bis[μ-2-(2-benzoylhydrazinylidenemethyl)-6-methoxyphenolato][2-(2-benzoylhydrazinylidenemethyl)-6-methoxyphenolato]dimanganese(II)
 perchlorate methanol solvate
;
_journal_coeditor_code           HY2307
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m693
_journal_page_last               m694
_journal_paper_doi               10.1107/S1600536810018040
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn2 (C15 H13 N2 O3)3] Cl O4, C H4 O'
_chemical_formula_moiety         'C45 H39 Mn2 N6 O9 +, Cl O4 -, C H4 O'
_chemical_formula_sum            'C46 H43 Cl Mn2 N6 O14'
_chemical_formula_weight         1049.19
_chemical_name_systematic
;
Bis[μ-2-(2-benzoylhydrazinylidenemethyl)-6-methoxyphenolato][2-(2-
benzoylhydrazinylidenemethyl)-6-methoxyphenolato]dimanganese(II) perchlorate
methanol solvate
;
_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                100.2680(10)
_cell_angle_beta                 94.0300(10)
_cell_angle_gamma                115.8260(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7184(6)
_cell_length_b                   13.8723(7)
_cell_length_c                   15.0885(12)
_cell_measurement_reflns_used    5673
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.42
_cell_volume                     2324.7(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 1999)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_correction_T_min  0.9055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0452
_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)+(0.0586P)²+1.1860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                6183
_reflns_number_total             8138
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2307.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2226171
_cod_database_fobs_code          2226171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl Cl1 0.89876(8) 0.67575(8) 0.50975(6) 0.0426(2) Uani d . 1 . .
Mn Mn1 0.36982(4) 0.89528(4) 0.15072(3) 0.02431(13) Uani d . 1 . .
Mn Mn2 0.43109(4) 1.15354(4) 0.23009(3) 0.03144(15) Uani d . 1 . .
N N1 0.4807(2) 0.87719(19) 0.04411(16) 0.0228(5) Uani d . 1 . .
N N2 0.4219(2) 0.77597(19) -0.01720(16) 0.0251(6) Uani d . 1 . .
H H2A 0.4560 0.7548 -0.0600 0.030 Uiso calc R 1 . .
N N3 0.3403(2) 1.2330(2) 0.31023(17) 0.0293(6) Uani d . 1 . .
N N4 0.3060(2) 1.1885(2) 0.38472(18) 0.0322(6) Uani d . 1 . .
H H4A 0.2582 1.2037 0.4174 0.039 Uiso calc R 1 . .
N N5 0.2727(2) 0.8410(2) 0.26601(17) 0.0267(6) Uani d . 1 . .
N N6 0.3164(2) 0.7859(2) 0.31286(17) 0.0294(6) Uani d . 1 . .
H H6A 0.2818 0.7550 0.3559 0.035 Uiso calc R 1 . .
O O1 0.64422(19) 1.24458(18) 0.27865(15) 0.0357(5) Uani d . 1 . .
O O2 0.50670(18) 1.05637(16) 0.17192(15) 0.0293(5) Uani d . 1 . .
O O3 0.26225(19) 0.74323(17) 0.05223(14) 0.0308(5) Uani d . 1 . .
O O4 0.4299(2) 1.3273(2) 0.00081(16) 0.0468(7) Uani d . 1 . .
O O5 0.43845(19) 1.26231(17) 0.15090(14) 0.0312(5) Uani d . 1 . .
O O6 0.42445(19) 1.10827(19) 0.36227(15) 0.0344(5) Uani d . 1 . .
O O7 0.1612(2) 1.08089(19) 0.09004(16) 0.0377(6) Uani d . 1 . .
O O8 0.27945(18) 0.99182(17) 0.16429(14) 0.0287(5) Uani d . 1 . .
O O9 0.46239(19) 0.82750(19) 0.22884(15) 0.0337(5) Uani d . 1 . .
O O10 1.0073(2) 0.6796(2) 0.54667(19) 0.0528(7) Uani d . 1 . .
O O11 0.8019(3) 0.5765(2) 0.5162(3) 0.0818(11) Uani d . 1 . .
O O12 0.9022(3) 0.6841(4) 0.4178(2) 0.0971(13) Uani d . 1 . .
O O13 0.8851(3) 0.7656(2) 0.5595(2) 0.0648(8) Uani d . 1 . .
O O14 0.1488(2) 0.6610(2) 0.41134(19) 0.0510(7) Uani d . 1 . .
H H14A 0.1138 0.6790 0.4513 0.077 Uiso calc R 1 . .
C C1 0.7174(3) 1.3365(3) 0.3523(2) 0.0494(10) Uani d . 1 . .
H H1A 0.7737 1.3195 0.3857 0.074 Uiso calc R 1 . .
H H1B 0.6677 1.3518 0.3938 0.074 Uiso calc R 1 . .
H H1C 0.7609 1.4012 0.3280 0.074 Uiso calc R 1 . .
C C2 0.6994(3) 1.2000(3) 0.2201(2) 0.0273(7) Uani d . 1 . .
C C3 0.8167(3) 1.2503(3) 0.2135(2) 0.0330(8) Uani d . 1 . .
H H3 0.8690 1.3194 0.2531 0.040 Uiso calc R 1 . .
C C4 0.8587(3) 1.1981(3) 0.1472(2) 0.0378(8) Uani d . 1 . .
H H4 0.9399 1.2327 0.1412 0.045 Uiso calc R 1 . .
C C5 0.7840(3) 1.0981(3) 0.0912(2) 0.0310(7) Uani d . 1 . .
H H5 0.8140 1.0643 0.0463 0.037 Uiso calc R 1 . .
C C6 0.6630(3) 1.0438(2) 0.0988(2) 0.0243(7) Uani d . 1 . .
C C7 0.6198(3) 1.0971(2) 0.1639(2) 0.0238(7) Uani d . 1 . .
C C8 0.5897(3) 0.9368(2) 0.0389(2) 0.0244(7) Uani d . 1 . .
H H8 0.6239 0.9091 -0.0066 0.029 Uiso calc R 1 . .
C C9 0.3099(3) 0.7115(3) -0.0082(2) 0.0270(7) Uani d . 1 . .
C C10 0.2450(3) 0.6014(3) -0.0711(2) 0.0308(7) Uani d . 1 . .
C C11 0.2905(3) 0.5623(3) -0.1418(2) 0.0351(8) Uani d . 1 . .
H H11 0.3678 0.6075 -0.1520 0.042 Uiso calc R 1 . .
C C12 0.2250(4) 0.4588(3) -0.1973(3) 0.0487(10) Uani d . 1 . .
H H12 0.2567 0.4338 -0.2463 0.058 Uiso calc R 1 . .
C C13 0.1160(4) 0.3924(4) -0.1825(3) 0.0705(14) Uani d . 1 . .
H H13 0.0710 0.3212 -0.2215 0.085 Uiso calc R 1 . .
C C14 0.0703(4) 0.4277(4) -0.1116(4) 0.0882(19) Uani d . 1 . .
H H14 -0.0052 0.3801 -0.0999 0.106 Uiso calc R 1 . .
C C15 0.1342(4) 0.5327(3) -0.0570(3) 0.0615(12) Uani d . 1 . .
H H15 0.1011 0.5577 -0.0090 0.074 Uiso calc R 1 . .
C C16 0.4032(4) 1.3346(4) -0.0898(3) 0.0576(11) Uani d . 1 . .
H H16A 0.3172 1.2961 -0.1099 0.086 Uiso calc R 1 . .
H H16B 0.4408 1.3006 -0.1304 0.086 Uiso calc R 1 . .
H H16C 0.4331 1.4122 -0.0919 0.086 Uiso calc R 1 . .
C C17 0.3771(3) 1.3615(3) 0.0659(2) 0.0399(9) Uani d . 1 . .
C C18 0.3230(4) 1.4265(3) 0.0576(3) 0.0507(10) Uani d . 1 . .
H H18 0.3211 1.4513 0.0030 0.061 Uiso calc R 1 . .
C C19 0.2704(4) 1.4567(3) 0.1289(3) 0.0573(12) Uani d . 1 . .
H H19 0.2341 1.5029 0.1235 0.069 Uiso calc R 1 . .
C C20 0.2720(4) 1.4192(3) 0.2055(3) 0.0509(10) Uani d . 1 . .
H H20 0.2361 1.4398 0.2536 0.061 Uiso calc R 1 . .
C C21 0.3251(3) 1.3508(3) 0.2163(2) 0.0349(8) Uani d . 1 . .
C C22 0.3833(3) 1.3234(3) 0.1464(2) 0.0325(8) Uani d . 1 . .
C C23 0.3085(3) 1.3055(3) 0.2952(2) 0.0357(8) Uani d . 1 . .
H H23 0.2713 1.3307 0.3397 0.043 Uiso calc R 1 . .
C C24 0.3494(3) 1.1208(3) 0.4046(2) 0.0298(7) Uani d . 1 . .
C C25 0.3037(3) 1.0616(3) 0.4763(2) 0.0309(7) Uani d . 1 . .
C C26 0.1919(3) 1.0360(3) 0.4984(2) 0.0372(8) Uani d . 1 . .
H H26 0.1430 1.0614 0.4700 0.045 Uiso calc R 1 . .
C C27 0.1522(3) 0.9736(3) 0.5616(2) 0.0459(9) Uani d . 1 . .
H H27 0.0747 0.9540 0.5752 0.055 Uiso calc R 1 . .
C C28 0.2237(4) 0.9395(3) 0.6051(3) 0.0506(10) Uani d . 1 . .
H H28 0.1958 0.8977 0.6495 0.061 Uiso calc R 1 . .
C C29 0.3351(4) 0.9651(3) 0.5852(3) 0.0496(10) Uani d . 1 . .
H H29 0.3848 0.9421 0.6159 0.060 Uiso calc R 1 . .
C C30 0.3739(3) 1.0248(3) 0.5200(3) 0.0436(9) Uani d . 1 . .
H H30 0.4500 1.0410 0.5047 0.052 Uiso calc R 1 . .
C C31 0.1054(3) 1.1402(3) 0.0565(3) 0.0461(9) Uani d . 1 . .
H H31A 0.0234 1.0889 0.0279 0.069 Uiso calc R 1 . .
H H31B 0.1486 1.1769 0.0112 0.069 Uiso calc R 1 . .
H H31C 0.1059 1.1954 0.1073 0.069 Uiso calc R 1 . .
C C32 0.1105(3) 1.0228(3) 0.1532(2) 0.0317(8) Uani d . 1 . .
C C33 0.0058(3) 1.0108(3) 0.1813(2) 0.0404(9) Uani d . 1 . .
H H33 -0.0358 1.0457 0.1574 0.049 Uiso calc R 1 . .
C C34 -0.0395(3) 0.9480(3) 0.2444(2) 0.0413(9) Uani d . 1 . .
H H34 -0.1120 0.9400 0.2633 0.050 Uiso calc R 1 . .
C C35 0.0195(3) 0.8980(3) 0.2794(2) 0.0352(8) Uani d . 1 . .
H H35 -0.0121 0.8558 0.3229 0.042 Uiso calc R 1 . .
C C36 0.1272(3) 0.9079(3) 0.2519(2) 0.0284(7) Uani d . 1 . .
C C37 0.1759(3) 0.9730(3) 0.1888(2) 0.0273(7) Uani d . 1 . .
C C38 0.1829(3) 0.8511(2) 0.2921(2) 0.0282(7) Uani d . 1 . .
H H38 0.1513 0.8191 0.3408 0.034 Uiso calc R 1 . .
C C39 0.4151(3) 0.7819(3) 0.2892(2) 0.0295(7) Uani d . 1 . .
C C40 0.4667(3) 0.7237(3) 0.3367(2) 0.0304(7) Uani d . 1 . .
C C41 0.4082(3) 0.6553(3) 0.3924(3) 0.0431(9) Uani d . 1 . .
H H41 0.3318 0.6451 0.4031 0.052 Uiso calc R 1 . .
C C42 0.4614(3) 0.6021(3) 0.4321(3) 0.0507(10) Uani d . 1 . .
H H42 0.4210 0.5548 0.4700 0.061 Uiso calc R 1 . .
C C43 0.5727(4) 0.6170(3) 0.4175(3) 0.0477(10) Uani d . 1 . .
H H43 0.6080 0.5789 0.4443 0.057 Uiso calc R 1 . .
C C44 0.6327(3) 0.6870(3) 0.3641(2) 0.0416(9) Uani d . 1 . .
H H44 0.7101 0.6986 0.3550 0.050 Uiso calc R 1 . .
C C45 0.5795(3) 0.7404(3) 0.3238(2) 0.0342(8) Uani d . 1 . .
H H45 0.6207 0.7888 0.2870 0.041 Uiso calc R 1 . .
C C46 0.0717(4) 0.5557(4) 0.3563(4) 0.0767(15) Uani d . 1 . .
H H46A 0.1038 0.5429 0.3007 0.115 Uiso calc R 1 . .
H H46B -0.0064 0.5515 0.3398 0.115 Uiso calc R 1 . .
H H46C 0.0640 0.4996 0.3902 0.115 Uiso calc R 1 . .
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'
Cl Cl 0.1484 0.1585 '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
O12 Cl1 O11 . . 111.2(3) ?
O12 Cl1 O13 . . 108.7(2) ?
O11 Cl1 O13 . . 108.39(19) ?
O12 Cl1 O10 . . 108.54(18) ?
O11 Cl1 O10 . . 109.91(18) ?
O13 Cl1 O10 . . 110.12(18) ?
O2 Mn1 O8 . . 76.87(8) ?
O2 Mn1 O3 . . 145.50(8) ?
O8 Mn1 O3 . . 109.15(8) ?
O2 Mn1 O9 . . 98.66(9) ?
O8 Mn1 O9 . . 143.09(8) ?
O3 Mn1 O9 . . 95.20(9) ?
O2 Mn1 N5 . . 119.63(9) ?
O8 Mn1 N5 . . 79.31(9) ?
O3 Mn1 N5 . . 94.72(9) ?
O9 Mn1 N5 . . 71.21(8) ?
O2 Mn1 N1 . . 77.63(8) ?
O8 Mn1 N1 . . 128.89(9) ?
O3 Mn1 N1 . . 72.54(8) ?
O9 Mn1 N1 . . 84.16(8) ?
N5 Mn1 N1 . . 151.29(9) ?
O5 Mn2 O2 . . 109.55(9) ?
O5 Mn2 O6 . . 150.92(8) ?
O2 Mn2 O6 . . 96.68(8) ?
O5 Mn2 N3 . . 82.02(9) ?
O2 Mn2 N3 . . 168.30(9) ?
O6 Mn2 N3 . . 72.45(9) ?
O5 Mn2 O8 . . 107.68(8) ?
O2 Mn2 O8 . . 74.83(8) ?
O6 Mn2 O8 . . 90.80(8) ?
N3 Mn2 O8 . . 100.50(9) ?
O5 Mn2 O1 . . 92.92(9) ?
O2 Mn2 O1 . . 68.95(8) ?
O6 Mn2 O1 . . 84.77(8) ?
N3 Mn2 O1 . . 113.22(9) ?
O8 Mn2 O1 . . 142.67(7) ?
C8 N1 N2 . . 117.0(2) ?
C8 N1 Mn1 . . 131.2(2) ?
N2 N1 Mn1 . . 111.15(17) ?
C9 N2 N1 . . 116.7(2) ?
C9 N2 H2A . . 121.6 ?
N1 N2 H2A . . 121.6 ?
C23 N3 N4 . . 117.4(3) ?
C23 N3 Mn2 . . 130.8(2) ?
N4 N3 Mn2 . . 111.61(18) ?
C24 N4 N3 . . 116.6(2) ?
C24 N4 H4A . . 121.7 ?
N3 N4 H4A . . 121.7 ?
C38 N5 N6 . . 116.8(3) ?
C38 N5 Mn1 . . 130.1(2) ?
N6 N5 Mn1 . . 113.08(18) ?
C39 N6 N5 . . 116.4(3) ?
C39 N6 H6A . . 121.8 ?
N5 N6 H6A . . 121.8 ?
C2 O1 C1 . . 118.0(3) ?
C2 O1 Mn2 . . 111.43(18) ?
C1 O1 Mn2 . . 130.5(2) ?
C7 O2 Mn2 . . 122.82(18) ?
C7 O2 Mn1 . . 133.25(18) ?
Mn2 O2 Mn1 . . 103.50(9) ?
C9 O3 Mn1 . . 118.2(2) ?
C17 O4 C16 . . 118.2(3) ?
C22 O5 Mn2 . . 133.1(2) ?
C24 O6 Mn2 . . 114.7(2) ?
C32 O7 C31 . . 117.1(3) ?
C37 O8 Mn1 . . 131.7(2) ?
C37 O8 Mn2 . . 116.67(18) ?
Mn1 O8 Mn2 . . 98.92(8) ?
C39 O9 Mn1 . . 118.4(2) ?
C46 O14 H14A . . 109.5 ?
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 O1 . . 125.1(3) ?
C3 C2 C7 . . 122.3(3) ?
O1 C2 C7 . . 112.5(3) ?
C2 C3 C4 . . 118.8(3) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C5 C4 C3 . . 120.6(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 121.3(3) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C7 C6 C5 . . 118.3(3) ?
C7 C6 C8 . . 123.4(3) ?
C5 C6 C8 . . 118.3(3) ?
O2 C7 C2 . . 118.6(3) ?
O2 C7 C6 . . 122.7(3) ?
C2 C7 C6 . . 118.7(3) ?
N1 C8 C6 . . 123.4(3) ?
N1 C8 H8 . . 118.3 ?
C6 C8 H8 . . 118.3 ?
O3 C9 N2 . . 120.9(3) ?
O3 C9 C10 . . 120.8(3) ?
N2 C9 C10 . . 118.3(3) ?
C15 C10 C11 . . 118.0(3) ?
C15 C10 C9 . . 117.9(3) ?
C11 C10 C9 . . 124.0(3) ?
C12 C11 C10 . . 120.7(3) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C13 C12 C11 . . 120.4(4) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C12 C13 C14 . . 120.1(4) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C15 . . 119.8(4) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C10 C15 C14 . . 120.9(4) ?
C10 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
O4 C16 H16A . . 109.5 ?
O4 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O4 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O4 C17 C18 . . 125.1(3) ?
O4 C17 C22 . . 113.2(3) ?
C18 C17 C22 . . 121.7(3) ?
C17 C18 C19 . . 120.5(4) ?
C17 C18 H18 . . 119.7 ?
C19 C18 H18 . . 119.7 ?
C20 C19 C18 . . 119.1(3) ?
C20 C19 H19 . . 120.4 ?
C18 C19 H19 . . 120.4 ?
C19 C20 C21 . . 122.2(3) ?
C19 C20 H20 . . 118.9 ?
C21 C20 H20 . . 118.9 ?
C20 C21 C22 . . 119.4(3) ?
C20 C21 C23 . . 117.0(3) ?
C22 C21 C23 . . 123.5(3) ?
O5 C22 C17 . . 118.9(3) ?
O5 C22 C21 . . 124.1(3) ?
C17 C22 C21 . . 117.0(3) ?
N3 C23 C21 . . 124.6(3) ?
N3 C23 H23 . . 117.7 ?
C21 C23 H23 . . 117.7 ?
O6 C24 N4 . . 120.1(3) ?
O6 C24 C25 . . 121.8(3) ?
N4 C24 C25 . . 118.1(3) ?
C26 C25 C30 . . 118.8(3) ?
C26 C25 C24 . . 123.2(3) ?
C30 C25 C24 . . 117.9(3) ?
C27 C26 C25 . . 119.8(3) ?
C27 C26 H26 . . 120.1 ?
C25 C26 H26 . . 120.1 ?
C28 C27 C26 . . 120.5(4) ?
C28 C27 H27 . . 119.7 ?
C26 C27 H27 . . 119.7 ?
C29 C28 C27 . . 120.7(4) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C28 C29 C30 . . 119.0(4) ?
C28 C29 H29 . . 120.5 ?
C30 C29 H29 . . 120.5 ?
C29 C30 C25 . . 121.2(4) ?
C29 C30 H30 . . 119.4 ?
C25 C30 H30 . . 119.4 ?
O7 C31 H31A . . 109.5 ?
O7 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
O7 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
O7 C32 C33 . . 125.0(3) ?
O7 C32 C37 . . 113.9(3) ?
C33 C32 C37 . . 121.1(3) ?
C32 C33 C34 . . 120.5(3) ?
C32 C33 H33 . . 119.8 ?
C34 C33 H33 . . 119.8 ?
C35 C34 C33 . . 120.3(3) ?
C35 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
C34 C35 C36 . . 120.9(3) ?
C34 C35 H35 . . 119.5 ?
C36 C35 H35 . . 119.5 ?
C35 C36 C37 . . 119.6(3) ?
C35 C36 C38 . . 117.0(3) ?
C37 C36 C38 . . 123.4(3) ?
O8 C37 C36 . . 123.1(3) ?
O8 C37 C32 . . 119.3(3) ?
C36 C37 C32 . . 117.5(3) ?
N5 C38 C36 . . 124.2(3) ?
N5 C38 H38 . . 117.9 ?
C36 C38 H38 . . 117.9 ?
O9 C39 N6 . . 120.1(3) ?
O9 C39 C40 . . 120.6(3) ?
N6 C39 C40 . . 119.3(3) ?
C45 C40 C41 . . 119.6(3) ?
C45 C40 C39 . . 117.0(3) ?
C41 C40 C39 . . 123.4(3) ?
C42 C41 C40 . . 119.7(4) ?
C42 C41 H41 . . 120.1 ?
C40 C41 H41 . . 120.1 ?
C41 C42 C43 . . 120.6(4) ?
C41 C42 H42 . . 119.7 ?
C43 C42 H42 . . 119.7 ?
C44 C43 C42 . . 120.1(3) ?
C44 C43 H43 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C43 C44 C45 . . 119.5(3) ?
C43 C44 H44 . . 120.3 ?
C45 C44 H44 . . 120.3 ?
C40 C45 C44 . . 120.5(3) ?
C40 C45 H45 . . 119.7 ?
C44 C45 H45 . . 119.7 ?
O14 C46 H46A . . 109.5 ?
O14 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
O14 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
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
Cl1 O12 . 1.414(3) ?
Cl1 O11 . 1.418(3) ?
Cl1 O13 . 1.422(3) ?
Cl1 O10 . 1.428(3) ?
Mn1 O2 . 2.099(2) y
Mn1 O3 . 2.148(2) y
Mn1 O8 . 2.105(2) y
Mn1 O9 . 2.196(2) y
Mn1 N1 . 2.263(2) y
Mn1 N5 . 2.253(3) y
Mn2 O1 . 2.427(2) y
Mn2 O2 . 2.083(2) y
Mn2 O5 . 2.061(2) y
Mn2 O6 . 2.192(2) y
Mn2 O8 . 2.215(2) y
Mn2 N3 . 2.200(3) y
Mn1 Mn2 . 3.2840(10) ?
N1 C8 . 1.285(4) ?
N1 N2 . 1.383(3) ?
N2 C9 . 1.344(4) ?
N2 H2A . 0.8800 ?
N3 C23 . 1.284(4) ?
N3 N4 . 1.384(4) ?
N4 C24 . 1.343(4) ?
N4 H4A . 0.8800 ?
N5 C38 . 1.289(4) ?
N5 N6 . 1.377(3) ?
N6 C39 . 1.350(4) ?
N6 H6A . 0.8800 ?
O1 C2 . 1.388(4) ?
O1 C1 . 1.429(4) ?
O2 C7 . 1.320(3) ?
O3 C9 . 1.249(4) ?
O4 C17 . 1.358(4) ?
O4 C16 . 1.418(4) ?
O5 C22 . 1.322(4) ?
O6 C24 . 1.242(4) ?
O7 C32 . 1.372(4) ?
O7 C31 . 1.430(4) ?
O8 C37 . 1.320(4) ?
O9 C39 . 1.242(4) ?
O14 C46 . 1.410(5) ?
O14 H14A . 0.8400 ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 C3 . 1.364(4) ?
C2 C7 . 1.404(4) ?
C3 C4 . 1.401(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.365(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.412(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.410(4) ?
C6 C8 . 1.444(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.480(4) ?
C10 C15 . 1.373(5) ?
C10 C11 . 1.385(4) ?
C11 C12 . 1.374(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.351(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.368(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.381(6) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.367(5) ?
C17 C22 . 1.419(5) ?
C18 C19 . 1.403(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.351(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.407(5) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.420(4) ?
C21 C23 . 1.430(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.473(4) ?
C25 C26 . 1.388(5) ?
C25 C30 . 1.388(5) ?
C26 C27 . 1.376(5) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.372(5) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.372(6) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.378(5) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 C33 . 1.375(4) ?
C32 C37 . 1.424(4) ?
C33 C34 . 1.391(5) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.361(5) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.416(4) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.417(5) ?
C36 C38 . 1.445(4) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.483(4) ?
C40 C45 . 1.383(5) ?
C40 C41 . 1.385(5) ?
C41 C42 . 1.377(5) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.380(5) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.376(5) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.384(5) ?
C44 H44 . 0.9500 ?
C45 H45 . 0.9500 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
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
N2 H2A O5 2_675 0.88 2.04 2.907(3) 168 y
N4 H4A O13 2_676 0.88 2.08 2.910(4) 156 y
N6 H6A O14 . 0.88 1.98 2.810(4) 156 y
O14 H14A O10 1_455 0.84 2.05 2.865(4) 165 y
