#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:38:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180230 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/16/7111659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111659
loop_
_publ_author_name
'Jin, Xu-Hui'
'Sun, Jian-Ke'
'Xu, Xi-Ming'
'Li, Zhao-Hui'
'Zhang, Jie'
_publ_section_title
;
 Conformational and photosensitive adjustment of the
 4,4′-bipyridinium in Mn(ii) coordination complexes
;
_journal_issue                   26
_journal_name_full               'Chemical Communications'
_journal_page_first              4695
_journal_page_last               4697
_journal_paper_doi               10.1039/c0cc00135j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C72 H68 Cl4 Mn2 N8 O30'
_chemical_formula_sum            'C72 H68 Cl4 Mn2 N8 O30'
_chemical_formula_weight         1777.03
_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                 129.027(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.820(5)
_cell_length_b                   27.140(9)
_cell_length_c                   23.236(6)
_cell_measurement_reflns_used    6641
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.2356
_cell_volume                     7750(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60103
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         17735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1326P)²+5.0354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                12643
_reflns_number_total             17735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00135Jsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7111659
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
Mn2 Mn 0.12495(5) -0.05758(2) 0.59519(3) 0.04354(17) Uani 1 1 d .
Cl1 Cl -0.33234(15) -0.43528(6) 0.14342(9) 0.0863(5) Uani 1 1 d .
Cl2 Cl -0.17483(11) -0.20581(5) 0.35355(7) 0.0761(4) Uani 1 1 d .
Cl3 Cl 0.1893(3) -0.29324(7) 0.36179(12) 0.1623(14) Uani 1 1 d .
Cl4 Cl 0.03949(13) -0.10435(6) 0.06021(9) 0.0816(4) Uani 1 1 d .
O1 O 0.0138(2) -0.05680(11) 0.47777(16) 0.0514(7) Uani 1 1 d .
O2 O -0.0784(2) -0.00922(11) 0.37781(17) 0.0541(7) Uani 1 1 d .
O3 O -0.6778(3) -0.14903(12) 0.71969(19) 0.0658(9) Uani 1 1 d .
O4 O -0.7913(2) -0.12404(12) 0.60136(18) 0.0590(8) Uani 1 1 d .
O5 O -1.2919(2) -0.13615(11) 0.12090(17) 0.0540(7) Uani 1 1 d .
O6 O -1.3946(3) -0.16043(13) 0.00329(19) 0.0685(9) Uani 1 1 d .
O7 O 0.6173(3) -0.00847(12) 0.1991(2) 0.0651(9) Uani 1 1 d .
O9 O -0.3000(8) -0.4462(4) 0.1022(5) 0.205(4) Uani 1 1 d .
O10 O -0.2785(9) -0.3966(3) 0.1853(4) 0.275(7) Uani 1 1 d .
O11 O -0.3288(6) -0.4721(2) 0.1862(3) 0.166(3) Uani 1 1 d .
O12 O -0.4391(6) -0.4186(4) 0.0892(5) 0.200(4) Uani 1 1 d .
O13 O -0.2155(8) -0.2518(3) 0.3422(5) 0.237(5) Uani 1 1 d .
O14 O -0.2469(8) -0.1739(4) 0.3567(5) 0.225(5) Uani 1 1 d .
O15 O -0.0774(4) -0.1999(3) 0.4221(3) 0.148(2) Uani 1 1 d .
O16 O -0.1835(5) -0.1887(2) 0.2934(3) 0.1222(18) Uani 1 1 d .
O17 O 0.1276(10) -0.3188(3) 0.3002(4) 0.261(6) Uani 1 1 d .
O18 O 0.131(2) -0.2806(6) 0.3879(14) 0.458(16) Uani 1 1 d .
O19 O 0.2127(7) -0.24757(18) 0.3526(4) 0.173(3) Uani 1 1 d .
O20 O 0.2626(15) -0.3183(3) 0.4186(5) 0.386(13) Uani 1 1 d .
O21 O -0.0136(7) -0.1441(2) 0.0094(4) 0.170(3) Uani 1 1 d .
O22 O 0.1352(7) -0.0904(4) 0.0768(7) 0.246(6) Uani 1 1 d .
O23 O -0.0314(4) -0.06499(18) 0.0283(3) 0.125(2) Uani 1 1 d .
O24 O 0.0667(6) -0.1215(3) 0.1246(3) 0.183(4) Uani 1 1 d .
N1 N 0.2981(3) -0.10413(13) 0.3297(2) 0.0480(8) Uani 1 1 d .
N2 N 0.7538(3) 0.01168(14) 0.4052(2) 0.0501(8) Uani 1 1 d .
N3 N -0.0086(3) -0.09460(12) 0.59047(19) 0.0464(7) Uani 1 1 d .
N4 N -0.3847(3) -0.23102(13) 0.5927(2) 0.0552(9) Uani 1 1 d .
N5 N -0.4882(2) -0.10940(12) 0.13030(18) 0.0436(7) Uani 1 1 d .
N6 N -0.8652(3) -0.24720(12) 0.1295(2) 0.0478(8) Uani 1 1 d .
N7 N -0.2460(3) -0.01986(14) 0.1286(2) 0.0521(8) Uani 1 1 d .
N8 N 0.1623(3) 0.10554(12) 0.1496(2) 0.0471(8) Uani 1 1 d .
C1 C -0.0082(3) -0.04111(14) 0.4194(2) 0.0404(8) Uani 1 1 d .
C2 C 0.0490(3) -0.06382(13) 0.3930(2) 0.0398(8) Uani 1 1 d .
C3 C 0.0767(4) -0.03530(16) 0.3582(3) 0.0622(12) Uani 1 1 d .
H1 H 0.0596 -0.0012 0.3508 0.075 Uiso 1 1 calc R
C4 C 0.0717(3) -0.11388(15) 0.4016(3) 0.0507(10) Uani 1 1 d .
H2 H 0.0538 -0.1340 0.4259 0.061 Uiso 1 1 calc R
C5 C 0.1297(5) -0.05589(17) 0.3338(3) 0.0671(14) Uani 1 1 d .
H3 H 0.1522 -0.0355 0.3125 0.080 Uiso 1 1 calc R
C6 C 0.1204(4) -0.13429(15) 0.3747(3) 0.0524(10) Uani 1 1 d .
H4 H 0.1343 -0.1687 0.3798 0.063 Uiso 1 1 calc R
C7 C 0.1494(3) -0.10563(16) 0.3404(3) 0.0502(9) Uani 1 1 d .
C8 C 0.1989(4) -0.12975(17) 0.3094(3) 0.0590(12) Uani 1 1 d .
H6 H 0.2182 -0.1642 0.3274 0.071 Uiso 1 1 calc R
H5 H 0.1437 -0.1308 0.2547 0.071 Uiso 1 1 calc R
C9 C 0.3049(3) -0.09454(16) 0.2757(2) 0.0516(10) Uani 1 1 d .
H7 H 0.2452 -0.1019 0.2256 0.062 Uiso 1 1 calc R
C10 C 0.3801(4) -0.09256(19) 0.3999(3) 0.0590(11) Uani 1 1 d .
H8 H 0.3740 -0.0997 0.4372 0.071 Uiso 1 1 calc R
C11 C 0.3970(3) -0.07430(16) 0.2929(2) 0.0504(9) Uani 1 1 d .
H9 H 0.4028 -0.0693 0.2550 0.060 Uiso 1 1 calc R
C12 C 0.4724(4) -0.07075(17) 0.4194(2) 0.0534(10) Uani 1 1 d .
H10 H 0.5295 -0.0623 0.4696 0.064 Uiso 1 1 calc R
C13 C 0.4824(3) -0.06089(15) 0.3651(2) 0.0451(9) Uani 1 1 d .
C14 C 0.5808(3) -0.03742(15) 0.3836(2) 0.0446(8) Uani 1 1 d .
C15 C 0.6332(4) -0.05742(16) 0.3584(3) 0.0528(10) Uani 1 1 d .
H11 H 0.6103 -0.0881 0.3329 0.063 Uiso 1 1 calc R
C16 C 0.6198(4) 0.00620(18) 0.4221(3) 0.0601(12) Uani 1 1 d .
H12 H 0.5888 0.0200 0.4426 0.072 Uiso 1 1 calc R
C17 C 0.7189(4) -0.03185(17) 0.3710(3) 0.0569(11) Uani 1 1 d .
H13 H 0.7550 -0.0460 0.3543 0.068 Uiso 1 1 calc R
C18 C 0.7050(4) 0.02997(19) 0.4307(3) 0.0605(12) Uani 1 1 d .
H14 H 0.7294 0.0607 0.4558 0.073 Uiso 1 1 calc R
C19 C -0.0984(4) -0.11317(16) 0.5287(3) 0.0522(10) Uani 1 1 d .
H16 H -0.1092 -0.1090 0.4839 0.063 Uiso 1 1 calc R
C20 C 0.0040(4) -0.09961(17) 0.6533(3) 0.0538(10) Uani 1 1 d .
H15 H 0.0669 -0.0860 0.6980 0.065 Uiso 1 1 calc R
C21 C -0.1771(3) -0.13821(16) 0.5259(3) 0.0515(10) Uani 1 1 d .
H18 H -0.2397 -0.1510 0.4803 0.062 Uiso 1 1 calc R
C22 C -0.0714(4) -0.12385(17) 0.6550(3) 0.0533(10) Uani 1 1 d .
H17 H -0.0603 -0.1264 0.7001 0.064 Uiso 1 1 calc R
C23 C -0.1631(3) -0.14430(14) 0.5908(2) 0.0434(8) Uani 1 1 d .
C24 C -0.2409(3) -0.17383(14) 0.5922(2) 0.0464(9) Uani 1 1 d .
C25 C -0.3482(4) -0.1798(2) 0.5287(3) 0.0654(13) Uani 1 1 d .
H20 H -0.3730 -0.1639 0.4840 0.078 Uiso 1 1 calc R
C26 C -0.2091(4) -0.19769(16) 0.6554(3) 0.0521(10) Uani 1 1 d .
H19 H -0.1362 -0.1946 0.6998 0.062 Uiso 1 1 calc R
C27 C -0.4182(4) -0.2083(2) 0.5299(3) 0.0685(13) Uani 1 1 d .
H22 H -0.4913 -0.2122 0.4860 0.082 Uiso 1 1 calc R
C28 C -0.2819(4) -0.22581(16) 0.6544(3) 0.0550(10) Uani 1 1 d .
H21 H -0.2588 -0.2419 0.6984 0.066 Uiso 1 1 calc R
C29 C -0.4646(4) -0.26098(17) 0.5910(3) 0.0619(12) Uani 1 1 d .
H23 H -0.4260 -0.2878 0.6280 0.074 Uiso 1 1 calc R
H24 H -0.5166 -0.2762 0.5415 0.074 Uiso 1 1 calc R
C30 C -0.5268(4) -0.22995(14) 0.6077(3) 0.0497(10) Uani 1 1 d .
C31 C -0.6264(4) -0.21117(19) 0.5515(3) 0.0629(12) Uani 1 1 d .
H26 H -0.6560 -0.2169 0.5017 0.075 Uiso 1 1 calc R
C32 C -0.4854(4) -0.22202(17) 0.6795(3) 0.0581(11) Uani 1 1 d .
H25 H -0.4161 -0.2352 0.7189 0.070 Uiso 1 1 calc R
C33 C -0.6854(4) -0.18373(18) 0.5659(3) 0.0604(11) Uani 1 1 d .
H28 H -0.7542 -0.1705 0.5260 0.073 Uiso 1 1 calc R
C34 C -0.5434(3) -0.19489(15) 0.6956(3) 0.0504(9) Uani 1 1 d .
H27 H -0.5137 -0.1897 0.7456 0.060 Uiso 1 1 calc R
C35 C -0.6442(3) -0.17564(14) 0.6384(2) 0.0446(8) Uani 1 1 d .
C36 C -0.7101(4) -0.14752(15) 0.6547(3) 0.0506(10) Uani 1 1 d .
C37 C -0.5924(3) -0.1120(2) 0.0713(3) 0.0631(13) Uani 1 1 d .
H30 H -0.6162 -0.0951 0.0276 0.076 Uiso 1 1 calc R
C38 C -0.4586(3) -0.13254(15) 0.1912(2) 0.0460(9) Uani 1 1 d .
H29 H -0.3847 -0.1306 0.2346 0.055 Uiso 1 1 calc R
C39 C -0.6680(3) -0.1379(2) 0.0705(3) 0.0650(13) Uani 1 1 d .
H32 H -0.7420 -0.1384 0.0269 0.078 Uiso 1 1 calc R
C40 C -0.5294(3) -0.15896(15) 0.1945(2) 0.0460(9) Uani 1 1 d .
H31 H -0.5046 -0.1744 0.2394 0.055 Uiso 1 1 calc R
C41 C -0.6375(3) -0.16300(14) 0.1317(2) 0.0404(8) Uani 1 1 d .
C42 C -0.7151(3) -0.19333(13) 0.1320(2) 0.0406(8) Uani 1 1 d .
C43 C -0.8099(3) -0.21219(16) 0.0662(3) 0.0521(10) Uani 1 1 d .
H34 H -0.8232 -0.2069 0.0207 0.063 Uiso 1 1 calc R
C44 C -0.6984(3) -0.20468(15) 0.1968(2) 0.0490(9) Uani 1 1 d .
H33 H -0.6341 -0.1938 0.2431 0.059 Uiso 1 1 calc R
C45 C -0.8828(3) -0.23784(16) 0.0668(3) 0.0542(10) Uani 1 1 d .
H36 H -0.9477 -0.2493 0.0213 0.065 Uiso 1 1 calc R
C46 C -0.7744(3) -0.23162(16) 0.1944(3) 0.0529(10) Uani 1 1 d .
H35 H -0.7621 -0.2392 0.2390 0.063 Uiso 1 1 calc R
C47 C -0.9481(3) -0.27465(15) 0.1286(3) 0.0564(11) Uani 1 1 d .
H37 H -0.9113 -0.2910 0.1772 0.068 Uiso 1 1 calc R
H38 H -0.9809 -0.3007 0.0903 0.068 Uiso 1 1 calc R
C48 C -1.0378(3) -0.24167(14) 0.1131(3) 0.0499(10) Uani 1 1 d .
C49 C -1.1338(4) -0.23557(16) 0.0405(3) 0.0547(10) Uani 1 1 d .
H40 H -1.1408 -0.2504 0.0006 0.066 Uiso 1 1 calc R
C50 C -1.0285(3) -0.21952(16) 0.1706(3) 0.0541(10) Uani 1 1 d .
H39 H -0.9637 -0.2237 0.2202 0.065 Uiso 1 1 calc R
C51 C -1.2192(4) -0.20784(16) 0.0263(3) 0.0535(10) Uani 1 1 d .
H42 H -1.2839 -0.2036 -0.0233 0.064 Uiso 1 1 calc R
C52 C -1.1134(3) -0.19120(16) 0.1563(3) 0.0527(10) Uani 1 1 d .
H41 H -1.1053 -0.1751 0.1959 0.063 Uiso 1 1 calc R
C53 C -1.2110(3) -0.18644(14) 0.0835(2) 0.0458(9) Uani 1 1 d .
C54 C -1.3056(3) -0.15873(14) 0.0684(2) 0.0465(9) Uani 1 1 d .
C55 C -0.2497(4) 0.02827(18) 0.1208(3) 0.0676(14) Uani 1 1 d .
H44 H -0.3088 0.0456 0.1124 0.081 Uiso 1 1 calc R
C56 C -0.1624(5) -0.04261(19) 0.1391(4) 0.0841(19) Uani 1 1 d .
H43 H -0.1574 -0.0774 0.1448 0.101 Uiso 1 1 calc R
C57 C -0.1719(4) 0.05527(18) 0.1243(4) 0.0724(15) Uani 1 1 d .
H46 H -0.1773 0.0902 0.1201 0.087 Uiso 1 1 calc R
C58 C -0.0842(5) -0.01882(19) 0.1422(4) 0.0832(19) Uani 1 1 d .
H45 H -0.0263 -0.0371 0.1502 0.100 Uiso 1 1 calc R
C59 C -0.0878(3) 0.03161(16) 0.1337(2) 0.0476(9) Uani 1 1 d .
C60 C -0.0024(3) 0.05786(15) 0.1376(2) 0.0462(9) Uani 1 1 d .
C61 C 0.0089(4) 0.10901(16) 0.1445(3) 0.0550(11) Uani 1 1 d .
H48 H -0.0407 0.1281 0.1452 0.066 Uiso 1 1 calc R
C62 C 0.0714(4) 0.03256(17) 0.1362(3) 0.0625(12) Uani 1 1 d .
H47 H 0.0657 -0.0022 0.1304 0.075 Uiso 1 1 calc R
C63 C 0.0911(4) 0.13170(16) 0.1502(3) 0.0558(11) Uani 1 1 d .
H50 H 0.0977 0.1666 0.1545 0.067 Uiso 1 1 calc R
C64 C 0.1532(4) 0.05678(16) 0.1431(3) 0.0637(13) Uani 1 1 d .
H49 H 0.2045 0.0384 0.1432 0.076 Uiso 1 1 calc R
C65 C 0.2519(4) 0.13327(17) 0.1590(4) 0.0733(16) Uani 1 1 d .
H52 H 0.2958 0.1504 0.2074 0.088 Uiso 1 1 calc R
H51 H 0.2195 0.1587 0.1198 0.088 Uiso 1 1 calc R
C66 C 0.3258(4) 0.10103(15) 0.1552(3) 0.0573(12) Uani 1 1 d .
C67 C 0.2989(4) 0.0909(2) 0.0868(3) 0.0672(14) Uani 1 1 d .
H54 H 0.2343 0.1043 0.0429 0.081 Uiso 1 1 calc R
C68 C 0.4200(4) 0.08151(18) 0.2190(3) 0.0611(11) Uani 1 1 d .
H53 H 0.4394 0.0884 0.2661 0.073 Uiso 1 1 calc R
C69 C 0.3669(4) 0.06101(19) 0.0824(3) 0.0604(12) Uani 1 1 d .
H56 H 0.3484 0.0540 0.0357 0.072 Uiso 1 1 calc R
C70 C 0.4862(3) 0.05165(17) 0.2133(3) 0.0542(10) Uani 1 1 d .
H55 H 0.5503 0.0379 0.2570 0.065 Uiso 1 1 calc R
C71 C 0.4612(3) 0.04169(15) 0.1465(2) 0.0448(8) Uani 1 1 d .
C72 C 0.5330(4) 0.00942(15) 0.1418(3) 0.0503(9) Uani 1 1 d .
O1W O 0.2334(2) -0.06465(11) 0.71719(17) 0.0557(7) Uani 1 1 d .
O2W O -0.2263(2) -0.08252(12) 0.24694(17) 0.0573(7) Uani 1 1 d .
O3W O -0.4807(2) -0.07725(11) 0.00555(17) 0.0540(7) Uani 1 1 d .
O4W O -0.4200(5) -0.2106(2) 0.3614(3) 0.1136(16) Uani 1 1 d .
O5W O -0.5154(4) -0.29909(16) 0.3587(2) 0.0903(12) Uani 1 1 d .
O6W O -0.6110(8) -0.2161(5) 0.3696(5) 0.263(6) Uani 1 1 d .
Mn1 Mn -0.36804(5) -0.06696(2) 0.12599(3) 0.04230(17) Uani 1 1 d .
O8 O 0.5079(2) -0.00007(10) 0.08009(15) 0.04230(17) 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'
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'
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'
H H 0.0000 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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mn2 O4 94.01(12) . 1_655
O1 Mn2 O2 101.77(12) . 3_556
O4 Mn2 O2 164.06(12) 1_655 3_556
O1 Mn2 O1W 174.72(12) . .
O4 Mn2 O1W 84.01(12) 1_655 .
O2 Mn2 O1W 80.46(11) 3_556 .
O1 Mn2 N3 87.12(12) . .
O4 Mn2 N3 98.31(12) 1_655 .
O2 Mn2 N3 84.83(12) 3_556 .
O1W Mn2 N3 88.33(12) . .
O1 Mn2 N2 90.43(12) . 3_656
O4 Mn2 N2 88.53(13) 1_655 3_656
O2 Mn2 N2 89.12(12) 3_556 3_656
O1W Mn2 N2 94.40(12) . 3_656
N3 Mn2 N2 172.87(12) . 3_656
O10 Cl1 O9 109.7(7) . .
O10 Cl1 O11 109.3(4) . .
O9 Cl1 O11 118.7(5) . .
O10 Cl1 O12 105.0(8) . .
O9 Cl1 O12 102.1(5) . .
O11 Cl1 O12 111.1(5) . .
O13 Cl2 O15 112.7(5) . .
O13 Cl2 O16 112.2(5) . .
O15 Cl2 O16 117.3(4) . .
O13 Cl2 O14 105.4(7) . .
O15 Cl2 O14 102.4(5) . .
O16 Cl2 O14 105.2(4) . .
O20 Cl3 O17 114.5(6) . .
O20 Cl3 O19 119.6(7) . .
O17 Cl3 O19 113.7(5) . .
O20 Cl3 O18 95.6(12) . .
O17 Cl3 O18 110.8(13) . .
O19 Cl3 O18 99.4(8) . .
O24 Cl4 O22 105.1(6) . .
O24 Cl4 O23 116.5(5) . .
O22 Cl4 O23 108.6(5) . .
O24 Cl4 O21 105.6(5) . .
O22 Cl4 O21 114.7(7) . .
O23 Cl4 O21 106.6(4) . .
C1 O1 Mn2 147.4(3) . .
C1 O2 Mn2 130.3(3) . 3_556
C36 O4 Mn2 133.0(3) . 1_455
C54 O5 Mn1 132.9(3) . 1_455
C72 O7 Mn1 90.9(3) . 1_655
C10 N1 C9 120.4(4) . .
C10 N1 C8 121.0(4) . .
C9 N1 C8 118.5(4) . .
C18 N2 C17 117.2(4) . .
C18 N2 Mn2 121.4(3) . 3_656
C17 N2 Mn2 120.8(3) . 3_656
C19 N3 C20 117.4(4) . .
C19 N3 Mn2 123.2(3) . .
C20 N3 Mn2 119.4(3) . .
C28 N4 C27 119.7(4) . .
C28 N4 C29 121.9(4) . .
C27 N4 C29 118.4(4) . .
C37 N5 C38 116.6(3) . .
C37 N5 Mn1 120.7(3) . .
C38 N5 Mn1 122.7(2) . .
C45 N6 C46 120.7(4) . .
C45 N6 C47 120.4(4) . .
C46 N6 C47 118.9(4) . .
C55 N7 C56 115.9(4) . .
C55 N7 Mn1 126.1(3) . .
C56 N7 Mn1 118.0(3) . .
C64 N8 C63 119.9(4) . .
C64 N8 C65 122.8(3) . .
C63 N8 C65 117.3(3) . .
O1 C1 O2 125.5(4) . .
O1 C1 C2 118.5(3) . .
O2 C1 C2 116.0(3) . .
C3 C2 C4 119.0(4) . .
C3 C2 C1 120.3(3) . .
C4 C2 C1 120.7(3) . .
C2 C3 C5 120.7(4) . .
C2 C3 H1 119.7 . .
C5 C3 H1 119.7 . .
C6 C4 C2 119.8(4) . .
C6 C4 H2 120.1 . .
C2 C4 H2 120.1 . .
C7 C5 C3 120.2(4) . .
C7 C5 H3 119.9 . .
C3 C5 H3 119.9 . .
C4 C6 C7 121.2(4) . .
C4 C6 H4 119.4 . .
C7 C6 H4 119.4 . .
C5 C7 C6 118.9(4) . .
C5 C7 C8 121.6(4) . .
C6 C7 C8 119.5(4) . .
N1 C8 C7 113.9(3) . .
N1 C8 H6 108.8 . .
C7 C8 H6 108.8 . .
N1 C8 H5 108.8 . .
C7 C8 H5 108.8 . .
H6 C8 H5 107.7 . .
N1 C9 C11 120.2(4) . .
N1 C9 H7 119.9 . .
C11 C9 H7 119.9 . .
N1 C10 C12 121.5(4) . .
N1 C10 H8 119.3 . .
C12 C10 H8 119.3 . .
C9 C11 C13 120.6(4) . .
C9 C11 H9 119.7 . .
C13 C11 H9 119.7 . .
C10 C12 C13 119.5(4) . .
C10 C12 H10 120.2 . .
C13 C12 H10 120.2 . .
C11 C13 C12 117.8(4) . .
C11 C13 C14 120.8(4) . .
C12 C13 C14 121.3(4) . .
C16 C14 C15 117.9(4) . .
C16 C14 C13 121.4(4) . .
C15 C14 C13 120.5(4) . .
C17 C15 C14 118.7(4) . .
C17 C15 H11 120.7 . .
C14 C15 H11 120.7 . .
C14 C16 C18 119.4(4) . .
C14 C16 H12 120.3 . .
C18 C16 H12 120.3 . .
N2 C17 C15 123.6(4) . .
N2 C17 H13 118.2 . .
C15 C17 H13 118.2 . .
N2 C18 C16 123.0(4) . .
N2 C18 H14 118.5 . .
C16 C18 H14 118.5 . .
N3 C19 C21 123.8(4) . .
N3 C19 H16 118.1 . .
C21 C19 H16 118.1 . .
N3 C20 C22 122.3(4) . .
N3 C20 H15 118.9 . .
C22 C20 H15 118.9 . .
C19 C21 C23 118.9(4) . .
C19 C21 H18 120.5 . .
C23 C21 H18 120.5 . .
C23 C22 C20 119.9(4) . .
C23 C22 H17 120.1 . .
C20 C22 H17 120.1 . .
C22 C23 C21 117.7(4) . .
C22 C23 C24 120.9(4) . .
C21 C23 C24 121.3(4) . .
C26 C24 C25 117.4(4) . .
C26 C24 C23 121.7(4) . .
C25 C24 C23 120.9(4) . .
C27 C25 C24 120.5(5) . .
C27 C25 H20 119.8 . .
C24 C25 H20 119.8 . .
C28 C26 C24 120.3(4) . .
C28 C26 H19 119.9 . .
C24 C26 H19 119.9 . .
N4 C27 C25 120.7(5) . .
N4 C27 H22 119.6 . .
C25 C27 H22 119.6 . .
N4 C28 C26 121.4(4) . .
N4 C28 H21 119.3 . .
C26 C28 H21 119.3 . .
N4 C29 C30 111.5(3) . .
N4 C29 H23 109.3 . .
C30 C29 H23 109.3 . .
N4 C29 H24 109.3 . .
C30 C29 H24 109.3 . .
H23 C29 H24 108.0 . .
C31 C30 C32 119.0(4) . .
C31 C30 C29 120.5(4) . .
C32 C30 C29 120.5(4) . .
C30 C31 C33 121.2(5) . .
C30 C31 H26 119.4 . .
C33 C31 H26 119.4 . .
C30 C32 C34 121.1(4) . .
C30 C32 H25 119.4 . .
C34 C32 H25 119.4 . .
C35 C33 C31 120.2(4) . .
C35 C33 H28 119.9 . .
C31 C33 H28 119.9 . .
C35 C34 C32 119.6(4) . .
C35 C34 H27 120.2 . .
C32 C34 H27 120.2 . .
C34 C35 C33 118.9(4) . .
C34 C35 C36 120.4(4) . .
C33 C35 C36 120.7(4) . .
O3 C36 O4 126.3(4) . .
O3 C36 C35 117.4(4) . .
O4 C36 C35 116.3(4) . .
N5 C37 C39 123.1(4) . .
N5 C37 H30 118.5 . .
C39 C37 H30 118.5 . .
N5 C38 C40 123.5(4) . .
N5 C38 H29 118.3 . .
C40 C38 H29 118.3 . .
C41 C39 C37 120.5(4) . .
C41 C39 H32 119.8 . .
C37 C39 H32 119.8 . .
C38 C40 C41 119.5(4) . .
C38 C40 H31 120.2 . .
C41 C40 H31 120.2 . .
C39 C41 C40 116.8(3) . .
C39 C41 C42 122.2(3) . .
C40 C41 C42 121.1(3) . .
C44 C42 C43 116.3(3) . .
C44 C42 C41 122.4(3) . .
C43 C42 C41 121.3(4) . .
C45 C43 C42 120.7(4) . .
C45 C43 H34 119.6 . .
C42 C43 H34 119.6 . .
C46 C44 C42 120.6(4) . .
C46 C44 H33 119.7 . .
C42 C44 H33 119.7 . .
N6 C45 C43 121.3(4) . .
N6 C45 H36 119.4 . .
C43 C45 H36 119.4 . .
N6 C46 C44 120.3(4) . .
N6 C46 H35 119.9 . .
C44 C46 H35 119.9 . .
N6 C47 C48 112.9(3) . .
N6 C47 H37 109.0 . .
C48 C47 H37 109.0 . .
N6 C47 H38 109.0 . .
C48 C47 H38 109.0 . .
H37 C47 H38 107.8 . .
C50 C48 C49 119.2(4) . .
C50 C48 C47 120.7(4) . .
C49 C48 C47 119.9(4) . .
C51 C49 C48 120.2(4) . .
C51 C49 H40 119.9 . .
C48 C49 H40 119.9 . .
C48 C50 C52 120.5(4) . .
C48 C50 H39 119.7 . .
C52 C50 H39 119.7 . .
C53 C51 C49 120.7(4) . .
C53 C51 H42 119.6 . .
C49 C51 H42 119.6 . .
C50 C52 C53 120.0(4) . .
C50 C52 H41 120.0 . .
C53 C52 H41 120.0 . .
C51 C53 C52 119.2(4) . .
C51 C53 C54 120.6(4) . .
C52 C53 C54 120.2(4) . .
O5 C54 O6 124.2(4) . .
O5 C54 C53 118.6(4) . .
O6 C54 C53 117.2(4) . .
N7 C55 C57 123.7(4) . .
N7 C55 H44 118.1 . .
C57 C55 H44 118.1 . .
N7 C56 C58 123.7(5) . .
N7 C56 H43 118.1 . .
C58 C56 H43 118.1 . .
C59 C57 C55 119.9(4) . .
C59 C57 H46 120.0 . .
C55 C57 H46 120.0 . .
C56 C58 C59 120.7(5) . .
C56 C58 H45 119.7 . .
C59 C58 H45 119.7 . .
C57 C59 C58 116.0(4) . .
C57 C59 C60 122.9(4) . .
C58 C59 C60 121.0(4) . .
C62 C60 C61 116.8(4) . .
C62 C60 C59 121.0(4) . .
C61 C60 C59 122.2(4) . .
C63 C61 C60 120.3(4) . .
C63 C61 H48 119.9 . .
C60 C61 H48 119.9 . .
C64 C62 C60 120.9(4) . .
C64 C62 H47 119.6 . .
C60 C62 H47 119.6 . .
N8 C63 C61 121.0(4) . .
N8 C63 H50 119.5 . .
C61 C63 H50 119.5 . .
N8 C64 C62 121.2(4) . .
N8 C64 H49 119.4 . .
C62 C64 H49 119.4 . .
N8 C65 C66 113.5(4) . .
N8 C65 H52 108.9 . .
C66 C65 H52 108.9 . .
N8 C65 H51 108.9 . .
C66 C65 H51 108.9 . .
H52 C65 H51 107.7 . .
C68 C66 C67 119.8(4) . .
C68 C66 C65 120.8(5) . .
C67 C66 C65 119.4(5) . .
C66 C67 C69 120.0(4) . .
C66 C67 H54 120.0 . .
C69 C67 H54 120.0 . .
C66 C68 C70 119.1(4) . .
C66 C68 H53 120.4 . .
C70 C68 H53 120.4 . .
C71 C69 C67 119.9(5) . .
C71 C69 H56 120.1 . .
C67 C69 H56 120.1 . .
C71 C70 C68 121.7(4) . .
C71 C70 H55 119.1 . .
C68 C70 H55 119.1 . .
C70 C71 C69 119.5(4) . .
C70 C71 C72 120.7(4) . .
C69 C71 C72 119.8(4) . .
O7 C72 O8 120.0(4) . .
O7 C72 C71 120.1(4) . .
O8 C72 C71 119.9(4) . .
O3W Mn1 O2W 158.54(12) . .
O3W Mn1 O5 81.93(11) . 1_655
O2W Mn1 O5 76.62(11) . 1_655
O3W Mn1 N5 87.81(12) . .
O2W Mn1 N5 93.00(12) . .
O5 Mn1 N5 93.94(12) 1_655 .
O3W Mn1 N7 95.69(13) . .
O2W Mn1 N7 84.96(13) . .
O5 Mn1 N7 89.83(12) 1_655 .
N5 Mn1 N7 175.19(13) . .
O3W Mn1 O8 75.33(10) . 1_455
O2W Mn1 O8 126.12(11) . 1_455
O5 Mn1 O8 157.25(11) 1_655 1_455
N5 Mn1 O8 85.99(11) . 1_455
N7 Mn1 O8 91.69(11) . 1_455
O3W Mn1 O7 127.92(11) . 1_455
O2W Mn1 O7 73.27(11) . 1_455
O5 Mn1 O7 149.20(12) 1_655 1_455
N5 Mn1 O7 81.41(12) . 1_455
N7 Mn1 O7 93.82(13) . 1_455
O8 Mn1 O7 53.28(10) 1_455 1_455
C72 O8 Mn1 93.8(2) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn2 O1 2.120(3) .
Mn2 O4 2.189(3) 1_655
Mn2 O2 2.192(3) 3_556
Mn2 O1W 2.212(3) .
Mn2 N3 2.279(3) .
Mn2 N2 2.292(3) 3_656
Cl1 O10 1.317(7) .
Cl1 O9 1.373(8) .
Cl1 O11 1.385(5) .
Cl1 O12 1.401(8) .
Cl2 O13 1.353(6) .
Cl2 O15 1.359(5) .
Cl2 O16 1.395(5) .
Cl2 O14 1.470(8) .
Cl3 O20 1.274(10) .
Cl3 O17 1.313(7) .
Cl3 O19 1.349(5) .
Cl3 O18 1.43(2) .
Cl4 O24 1.353(6) .
Cl4 O22 1.359(7) .
Cl4 O23 1.379(5) .
Cl4 O21 1.419(6) .
O1 C1 1.245(5) .
O2 C1 1.251(5) .
O2 Mn2 2.192(3) 3_556
O3 C36 1.254(5) .
O4 C36 1.259(5) .
O4 Mn2 2.189(3) 1_455
O5 C54 1.256(5) .
O5 Mn1 2.274(3) 1_455
O6 C54 1.261(5) .
O7 C72 1.246(5) .
O7 Mn1 2.441(4) 1_655
N1 C10 1.334(6) .
N1 C9 1.350(5) .
N1 C8 1.495(5) .
N2 C18 1.330(5) .
N2 C17 1.334(6) .
N2 Mn2 2.292(3) 3_656
N3 C19 1.328(6) .
N3 C20 1.350(5) .
N4 C28 1.336(6) .
N4 C27 1.347(6) .
N4 C29 1.482(5) .
N5 C37 1.326(5) .
N5 C38 1.336(5) .
N5 Mn1 2.278(3) .
N6 C45 1.326(6) .
N6 C46 1.338(6) .
N6 C47 1.497(5) .
N7 C55 1.315(6) .
N7 C56 1.335(6) .
N7 Mn1 2.284(3) .
N8 C64 1.329(5) .
N8 C63 1.338(5) .
N8 C65 1.495(5) .
C1 C2 1.507(5) .
C2 C3 1.376(6) .
C2 C4 1.388(5) .
C3 C5 1.390(6) .
C3 H1 0.9500 .
C4 C6 1.377(6) .
C4 H2 0.9500 .
C5 C7 1.372(6) .
C5 H3 0.9500 .
C6 C7 1.382(6) .
C6 H4 0.9500 .
C7 C8 1.508(6) .
C8 H6 0.9900 .
C8 H5 0.9900 .
C9 C11 1.362(6) .
C9 H7 0.9500 .
C10 C12 1.362(6) .
C10 H8 0.9500 .
C11 C13 1.385(6) .
C11 H9 0.9500 .
C12 C13 1.393(6) .
C12 H10 0.9500 .
C13 C14 1.473(5) .
C14 C16 1.373(6) .
C14 C15 1.392(6) .
C15 C17 1.381(6) .
C15 H11 0.9500 .
C16 C18 1.391(6) .
C16 H12 0.9500 .
C17 H13 0.9500 .
C18 H14 0.9500 .
C19 C21 1.384(6) .
C19 H16 0.9500 .
C20 C22 1.384(6) .
C20 H15 0.9500 .
C21 C23 1.389(6) .
C21 H18 0.9500 .
C22 C23 1.383(6) .
C22 H17 0.9500 .
C23 C24 1.487(5) .
C24 C26 1.377(6) .
C24 C25 1.389(6) .
C25 C27 1.367(6) .
C25 H20 0.9500 .
C26 C28 1.370(6) .
C26 H19 0.9500 .
C27 H22 0.9500 .
C28 H21 0.9500 .
C29 C30 1.519(6) .
C29 H23 0.9900 .
C29 H24 0.9900 .
C30 C31 1.363(7) .
C30 C32 1.371(7) .
C31 C33 1.390(6) .
C31 H26 0.9500 .
C32 C34 1.400(6) .
C32 H25 0.9500 .
C33 C35 1.388(6) .
C33 H28 0.9500 .
C34 C35 1.384(6) .
C34 H27 0.9500 .
C35 C36 1.519(6) .
C37 C39 1.378(6) .
C37 H30 0.9500 .
C38 C40 1.371(5) .
C38 H29 0.9500 .
C39 C41 1.362(6) .
C39 H32 0.9500 .
C40 C41 1.386(5) .
C40 H31 0.9500 .
C41 C42 1.481(5) .
C42 C44 1.390(6) .
C42 C43 1.399(5) .
C43 C45 1.354(6) .
C43 H34 0.9500 .
C44 C46 1.377(5) .
C44 H33 0.9500 .
C45 H36 0.9500 .
C46 H35 0.9500 .
C47 C48 1.517(6) .
C47 H37 0.9900 .
C47 H38 0.9900 .
C48 C50 1.385(6) .
C48 C49 1.398(7) .
C49 C51 1.393(6) .
C49 H40 0.9500 .
C50 C52 1.394(6) .
C50 H39 0.9500 .
C51 C53 1.379(6) .
C51 H42 0.9500 .
C52 C53 1.405(6) .
C52 H41 0.9500 .
C53 C54 1.506(5) .
C55 C57 1.389(6) .
C55 H44 0.9500 .
C56 C58 1.358(7) .
C56 H43 0.9500 .
C57 C59 1.366(6) .
C57 H46 0.9500 .
C58 C59 1.379(7) .
C58 H45 0.9500 .
C59 C60 1.479(5) .
C60 C62 1.373(6) .
C60 C61 1.396(6) .
C61 C63 1.368(6) .
C61 H48 0.9500 .
C62 C64 1.368(6) .
C62 H47 0.9500 .
C63 H50 0.9500 .
C64 H49 0.9500 .
C65 C66 1.507(6) .
C65 H52 0.9900 .
C65 H51 0.9900 .
C66 C68 1.385(7) .
C66 C67 1.390(7) .
C67 C69 1.402(7) .
C67 H54 0.9500 .
C68 C70 1.395(6) .
C68 H53 0.9500 .
C69 C71 1.385(6) .
C69 H56 0.9500 .
C70 C71 1.365(6) .
C70 H55 0.9500 .
C71 C72 1.493(6) .
C72 O8 1.249(5) .
O2W Mn1 2.273(3) .
O3W Mn1 2.192(3) .
Mn1 O5 2.274(3) 1_655
Mn1 O8 2.377(3) 1_455
Mn1 O7 2.441(4) 1_455
O8 Mn1 2.377(3) 1_655
