#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4508499
loop_
_publ_author_name
'Hu, Fei-Long'
'Wu, Wei'
'Liang, Peng'
'Gu, Yun-Qiong'
'Zhu, Li-Gang'
'Wei, Han'
'Lang, Jian-Ping'
_publ_section_title
;
 Construction of Entangled Coordination Polymers Based on M2+Ions,
 4,4′-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoate and
 Different N-Donor Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5050
_journal_paper_doi               10.1021/cg401212s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C108 H84 Mn4 N4 O28'
_chemical_formula_weight         2105.55
_chemical_name_systematic
; 
 ? 
;
_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                103.720(5)
_cell_angle_beta                 94.693(6)
_cell_angle_gamma                92.822(5)
_cell_formula_units_Z            2
_cell_length_a                   14.6755(14)
_cell_length_b                   17.0604(14)
_cell_length_c                   20.1262(18)
_cell_measurement_reflns_used    7993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.40
_cell_volume                     4866.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            106980
_diffrn_reflns_theta_full        30.71
_diffrn_reflns_theta_max         30.71
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         29733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                13803
_reflns_number_total             29733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401212s_si_002.cif
_cod_data_source_block           1
_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 2.4.2 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      p-1
_cod_database_code               4508499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.40614(3) 0.68443(2) 0.299787(19) 0.03271(11) Uani 1 1 d .
Mn2 Mn 0.58090(3) 0.81050(2) 0.202468(19) 0.03351(11) Uani 1 1 d .
Mn3 Mn 0.47771(3) 0.32911(3) 0.29809(2) 0.03825(11) Uani 1 1 d .
Mn4 Mn 0.48657(3) 0.15272(3) 0.21402(2) 0.03896(12) Uani 1 1 d .
N1 N 0.41439(18) 0.58916(14) 0.20219(11) 0.0413(6) Uani 1 1 d .
N2 N 0.42286(17) 0.28537(14) -0.10465(11) 0.0400(6) Uani 1 1 d .
N3 N 0.41724(17) 0.78767(13) 0.39381(11) 0.0376(5) Uani 1 1 d .
N4 N 0.42687(17) 1.09735(14) 0.69922(11) 0.0407(6) Uani 1 1 d .
O1 O 0.4978(2) 0.11764(16) 0.02226(13) 0.0754(8) Uani 1 1 d .
O2 O 0.4875(2) 0.38239(17) 0.48816(13) 0.0924(10) Uani 1 1 d .
O3 O 0.38969(18) 0.19456(16) 0.14724(13) 0.0689(7) Uani 1 1 d .
O4 O 0.37809(17) 0.31680(16) 0.21549(12) 0.0655(7) Uani 1 1 d .
O5 O 0.38560(19) 0.26513(16) 0.34662(15) 0.0780(8) Uani 1 1 d .
O6 O 0.38620(16) 0.14074(15) 0.28056(12) 0.0607(6) Uani 1 1 d .
O7 O 0.57694(16) 0.35367(15) 0.23339(11) 0.0574(6) Uani 1 1 d .
O8 O 0.58182(19) 0.22414(15) 0.17923(14) 0.0734(8) Uani 1 1 d .
O9 O 0.49313(16) 0.04819(12) 0.13453(10) 0.0535(6) Uani 1 1 d .
H9B H 0.5287 0.0100 0.1322 0.064 Uiso 1 1 d R
H9A H 0.4992 0.0611 0.0983 0.064 Uiso 1 1 d R
O10 O 0.48349(16) 0.44008(12) 0.37255(10) 0.0552(6) Uani 1 1 d .
H10C H 0.4812 0.4302 0.4119 0.066 Uiso 1 1 d R
H10 H 0.4396 0.4655 0.3647 0.083 Uiso 1 1 d R
O11 O 0.1243(2) 0.0681(2) 0.4958(2) 0.1179(14) Uani 1 1 d .
O12 O 0.83094(18) 0.38155(14) -0.00054(12) 0.0653(7) Uani 1 1 d .
O13 O 0.10084(17) 0.33137(14) -0.03942(12) 0.0636(7) Uani 1 1 d .
O14 O -0.12042(18) 0.16856(15) 0.54515(13) 0.0711(7) Uani 1 1 d .
O15 O -0.41194(17) 0.15489(17) 0.29508(13) 0.0700(7) Uani 1 1 d .
O16 O -0.42054(19) 0.28311(18) 0.35366(14) 0.0756(8) Uani 1 1 d .
O17 O 0.65336(15) 0.73312(12) 0.25202(10) 0.0464(5) Uani 1 1 d .
O18 O 0.54828(15) 0.69220(12) 0.31220(10) 0.0492(5) Uani 1 1 d .
O19 O 0.84989(15) 0.44148(13) 0.32976(12) 0.0563(6) Uani 1 1 d .
O20 O 0.28705(16) 0.62764(13) 0.32944(10) 0.0523(6) Uani 1 1 d .
O21 O 0.40272(16) 0.58028(12) 0.37998(11) 0.0531(6) Uani 1 1 d .
O22 O 0.06591(17) 0.40042(15) 0.47802(11) 0.0610(6) Uani 1 1 d .
O23 O 0.43644(14) 0.80233(11) 0.18915(10) 0.0447(5) Uani 1 1 d .
O24 O 0.33084(14) 0.75699(11) 0.24678(9) 0.0412(5) Uani 1 1 d .
O25 O 0.13040(15) 1.04815(12) 0.17136(13) 0.0574(6) Uani 1 1 d .
O26 O -0.08288(17) 1.09581(15) 0.02354(11) 0.0629(7) Uani 1 1 d .
O27 O -0.30079(16) 0.87225(13) 0.17733(11) 0.0540(6) Uani 1 1 d .
O28 O -0.41657(15) 0.91341(12) 0.12152(11) 0.0509(5) Uani 1 1 d .
C1 C 0.3612(2) 0.1909(2) 0.33005(18) 0.0523(8) Uani 1 1 d .
C2 C 0.2983(2) 0.1617(2) 0.37597(16) 0.0477(8) Uani 1 1 d .
C3 C 0.2649(2) 0.0808(2) 0.35977(19) 0.0601(9) Uani 1 1 d .
H3 H 0.2821 0.0458 0.3207 0.072 Uiso 1 1 calc R
C4 C 0.2071(3) 0.0516(3) 0.4003(2) 0.0731(11) Uani 1 1 d .
H4 H 0.1853 -0.0025 0.3884 0.088 Uiso 1 1 calc R
C5 C 0.1822(3) 0.1019(3) 0.4573(2) 0.0759(12) Uani 1 1 d .
C6 C 0.2151(3) 0.1809(3) 0.4771(2) 0.0781(12) Uani 1 1 d .
H6 H 0.2001 0.2141 0.5180 0.094 Uiso 1 1 calc R
C7 C 0.2725(3) 0.2116(2) 0.4344(2) 0.0678(10) Uani 1 1 d .
H7 H 0.2928 0.2660 0.4461 0.081 Uiso 1 1 calc R
C8 C 0.0505(3) 0.1141(3) 0.5234(2) 0.0909(15) Uani 1 1 d .
H8A H -0.0063 0.0803 0.5099 0.109 Uiso 1 1 calc R
H8B H 0.0456 0.1597 0.5027 0.109 Uiso 1 1 calc R
C9 C 0.0598(3) 0.1459(3) 0.6014(2) 0.0722(11) Uani 1 1 d .
C10 C 0.1256(3) 0.1174(4) 0.6405(3) 0.1077(18) Uani 1 1 d .
H10A H 0.1658 0.0815 0.6188 0.129 Uiso 1 1 calc R
C11 C 0.1327(5) 0.1408(5) 0.7098(4) 0.129(3) Uani 1 1 d .
H11 H 0.1770 0.1194 0.7349 0.155 Uiso 1 1 calc R
C12 C 0.0771(5) 0.1946(4) 0.7441(3) 0.125(3) Uani 1 1 d .
H12 H 0.0840 0.2118 0.7918 0.151 Uiso 1 1 calc R
C13 C 0.0093(4) 0.2229(3) 0.7051(2) 0.0969(16) Uani 1 1 d .
H13 H -0.0305 0.2588 0.7275 0.116 Uiso 1 1 calc R
C14 C -0.0005(3) 0.1993(3) 0.63406(19) 0.0662(10) Uani 1 1 d .
C15 C -0.0715(3) 0.2335(2) 0.5945(2) 0.0714(11) Uani 1 1 d .
H15A H -0.1130 0.2624 0.6252 0.086 Uiso 1 1 calc R
H15B H -0.0429 0.2711 0.5718 0.086 Uiso 1 1 calc R
C16 C -0.1796(2) 0.1865(2) 0.49573(17) 0.0519(8) Uani 1 1 d .
C17 C -0.1975(2) 0.1267(2) 0.43505(18) 0.0588(9) Uani 1 1 d .
H17 H -0.1655 0.0802 0.4280 0.071 Uiso 1 1 calc R
C18 C -0.2633(2) 0.1370(2) 0.38529(16) 0.0511(8) Uani 1 1 d .
H18 H -0.2752 0.0974 0.3444 0.061 Uiso 1 1 calc R
C19 C -0.3116(2) 0.2057(2) 0.39585(16) 0.0452(7) Uani 1 1 d .
C20 C -0.2904(2) 0.26564(19) 0.45566(17) 0.0485(8) Uani 1 1 d .
H20 H -0.3210 0.3130 0.4622 0.058 Uiso 1 1 calc R
C21 C -0.2251(2) 0.25639(19) 0.50556(17) 0.0496(8) Uani 1 1 d .
H21 H -0.2118 0.2970 0.5457 0.060 Uiso 1 1 calc R
C22 C -0.3862(2) 0.2152(3) 0.34416(19) 0.0553(9) Uani 1 1 d .
C23 C 0.3576(2) 0.2633(2) 0.16050(18) 0.0524(8) Uani 1 1 d .
C24 C 0.2895(2) 0.2828(2) 0.10805(15) 0.0450(7) Uani 1 1 d .
C25 C 0.2694(2) 0.22911(19) 0.04385(16) 0.0490(8) Uani 1 1 d .
H25 H 0.2984 0.1810 0.0334 0.059 Uiso 1 1 calc R
C26 C 0.2065(2) 0.2472(2) -0.00426(16) 0.0509(8) Uani 1 1 d .
H26 H 0.1941 0.2118 -0.0474 0.061 Uiso 1 1 calc R
C27 C 0.1618(2) 0.3181(2) 0.01166(16) 0.0479(8) Uani 1 1 d .
C28 C 0.1807(2) 0.3709(2) 0.07564(16) 0.0520(8) Uani 1 1 d .
H28 H 0.1505 0.4183 0.0867 0.062 Uiso 1 1 calc R
C29 C 0.2447(2) 0.3528(2) 0.12295(16) 0.0493(8) Uani 1 1 d .
H29 H 0.2577 0.3887 0.1658 0.059 Uiso 1 1 calc R
C30 C 0.0538(3) 0.4056(2) -0.02407(18) 0.0630(10) Uani 1 1 d .
H30A H 0.0978 0.4522 -0.0130 0.076 Uiso 1 1 calc R
H30B H 0.0185 0.4073 0.0149 0.076 Uiso 1 1 calc R
C31 C 0.6047(2) 0.2975(2) 0.18842(17) 0.0477(8) Uani 1 1 d .
C32 C 0.6689(2) 0.31951(19) 0.14020(15) 0.0431(7) Uani 1 1 d .
C33 C 0.6973(2) 0.39924(19) 0.14509(16) 0.0466(7) Uani 1 1 d .
H33 H 0.6802 0.4402 0.1803 0.056 Uiso 1 1 calc R
C34 C 0.7518(2) 0.4173(2) 0.09669(17) 0.0530(8) Uani 1 1 d .
H34 H 0.7712 0.4707 0.0992 0.064 Uiso 1 1 calc R
C35 C 0.7773(2) 0.3557(2) 0.04451(16) 0.0491(8) Uani 1 1 d .
C36 C 0.7494(2) 0.2767(2) 0.04014(18) 0.0546(8) Uani 1 1 d .
H36 H 0.7668 0.2355 0.0053 0.066 Uiso 1 1 calc R
C37 C 0.6956(2) 0.2596(2) 0.08792(17) 0.0511(8) Uani 1 1 d .
H37 H 0.6766 0.2060 0.0851 0.061 Uiso 1 1 calc R
C38 C 0.8674(3) 0.3202(2) -0.05325(18) 0.0652(10) Uani 1 1 d .
H38A H 0.8192 0.2802 -0.0774 0.078 Uiso 1 1 calc R
H38B H 0.9149 0.2931 -0.0330 0.078 Uiso 1 1 calc R
C39 C 0.9061(2) 0.3654(2) -0.10127(16) 0.0482(8) Uani 1 1 d .
C40 C 0.8528(3) 0.3692(3) -0.15892(18) 0.0693(11) Uani 1 1 d .
H40 H 0.7965 0.3394 -0.1695 0.083 Uiso 1 1 calc R
C41 C 0.8793(3) 0.4151(3) -0.20130(19) 0.0784(12) Uani 1 1 d .
H41 H 0.8415 0.4160 -0.2405 0.094 Uiso 1 1 calc R
C42 C 0.9603(3) 0.4598(3) -0.18725(19) 0.0745(12) Uani 1 1 d .
H42 H 0.9771 0.4933 -0.2152 0.089 Uiso 1 1 calc R
C43 C 1.0187(3) 0.4548(2) -0.1297(2) 0.0693(11) Uani 1 1 d .
H43 H 1.0754 0.4838 -0.1202 0.083 Uiso 1 1 calc R
C44 C 0.9918(2) 0.4064(2) -0.08663(15) 0.0470(7) Uani 1 1 d .
C45 C 0.3178(2) 0.58296(17) 0.36674(14) 0.0438(7) Uani 1 1 d .
C46 C 0.2503(2) 0.53411(17) 0.39537(14) 0.0406(7) Uani 1 1 d .
C47 C 0.1593(2) 0.52595(19) 0.37125(15) 0.0483(8) Uani 1 1 d .
H47 H 0.1402 0.5522 0.3375 0.058 Uiso 1 1 calc R
C48 C 0.0947(2) 0.48028(19) 0.39511(15) 0.0490(8) Uani 1 1 d .
H48 H 0.0336 0.4748 0.3771 0.059 Uiso 1 1 calc R
C49 C 0.1236(2) 0.44275(18) 0.44679(15) 0.0462(8) Uani 1 1 d .
C50 C 0.2148(2) 0.45059(19) 0.47221(16) 0.0500(8) Uani 1 1 d .
H50 H 0.2337 0.4258 0.5069 0.060 Uiso 1 1 calc R
C51 C 0.2775(2) 0.49474(19) 0.44647(15) 0.0481(8) Uani 1 1 d .
H51 H 0.3390 0.4986 0.4632 0.058 Uiso 1 1 calc R
C52 C -0.0290(2) 0.3856(2) 0.45128(17) 0.0529(8) Uani 1 1 d .
H52A H -0.0497 0.4336 0.4385 0.064 Uiso 1 1 calc R
H52B H -0.0650 0.3758 0.4871 0.064 Uiso 1 1 calc R
C53 C 0.6257(2) 0.68818(16) 0.28856(13) 0.0373(6) Uani 1 1 d .
C54 C 0.68601(19) 0.62601(16) 0.30454(14) 0.0371(6) Uani 1 1 d .
C55 C 0.7753(2) 0.62304(19) 0.28573(18) 0.0534(8) Uani 1 1 d .
H55 H 0.7993 0.6626 0.2659 0.064 Uiso 1 1 calc R
C56 C 0.8281(2) 0.5619(2) 0.29635(19) 0.0588(9) Uani 1 1 d .
H56 H 0.8878 0.5607 0.2840 0.071 Uiso 1 1 calc R
C57 C 0.7931(2) 0.50201(18) 0.32527(16) 0.0448(7) Uani 1 1 d .
C58 C 0.7056(2) 0.50552(18) 0.34561(15) 0.0437(7) Uani 1 1 d .
H58 H 0.6817 0.4663 0.3658 0.052 Uiso 1 1 calc R
C59 C 0.6539(2) 0.56765(18) 0.33577(14) 0.0417(7) Uani 1 1 d .
H59 H 0.5955 0.5704 0.3506 0.050 Uiso 1 1 calc R
C60 C 0.8099(2) 0.37261(18) 0.35105(18) 0.0529(8) Uani 1 1 d .
H60A H 0.7531 0.3518 0.3227 0.063 Uiso 1 1 calc R
H60B H 0.7963 0.3891 0.3985 0.063 Uiso 1 1 calc R
C61 C 0.8767(2) 0.30839(18) 0.34350(16) 0.0476(8) Uani 1 1 d .
C62 C 0.9543(2) 0.31471(18) 0.38979(16) 0.0462(7) Uani 1 1 d .
C63 C 1.0127(3) 0.2523(2) 0.3813(2) 0.0637(10) Uani 1 1 d .
H63 H 1.0647 0.2564 0.4120 0.076 Uiso 1 1 calc R
C64 C 0.9952(4) 0.1852(2) 0.3287(3) 0.0811(14) Uani 1 1 d .
H64 H 1.0354 0.1442 0.3235 0.097 Uiso 1 1 calc R
C65 C 0.9189(4) 0.1776(2) 0.2835(2) 0.0817(14) Uani 1 1 d .
H65 H 0.9065 0.1311 0.2482 0.098 Uiso 1 1 calc R
C66 C 0.8597(3) 0.2395(2) 0.29032(19) 0.0658(10) Uani 1 1 d .
H66 H 0.8083 0.2347 0.2590 0.079 Uiso 1 1 calc R
C67 C 0.3590(2) 0.84464(18) 0.40129(14) 0.0476(8) Uani 1 1 d .
H67 H 0.3137 0.8422 0.3656 0.057 Uiso 1 1 calc R
C68 C 0.3611(2) 0.90769(18) 0.45877(14) 0.0452(7) Uani 1 1 d .
H68 H 0.3182 0.9463 0.4609 0.054 Uiso 1 1 calc R
C69 C 0.4268(2) 0.91356(15) 0.51319(13) 0.0338(6) Uani 1 1 d .
C70 C 0.4884(2) 0.85386(19) 0.50506(15) 0.0511(8) Uani 1 1 d .
H70 H 0.5344 0.8548 0.5399 0.061 Uiso 1 1 calc R
C71 C 0.4820(2) 0.79314(18) 0.44573(15) 0.0515(8) Uani 1 1 d .
H71 H 0.5246 0.7541 0.4416 0.062 Uiso 1 1 calc R
C72 C 0.3731(2) 1.09879(19) 0.64327(16) 0.0575(9) Uani 1 1 d .
H72 H 0.3339 1.1404 0.6456 0.069 Uiso 1 1 calc R
C73 C 0.3723(2) 1.04197(19) 0.58210(16) 0.0545(9) Uani 1 1 d .
H73 H 0.3336 1.0459 0.5443 0.065 Uiso 1 1 calc R
C74 C 0.42907(19) 0.97886(15) 0.57679(12) 0.0329(6) Uani 1 1 d .
C75 C 0.4859(2) 0.97862(17) 0.63451(14) 0.0429(7) Uani 1 1 d .
H75 H 0.5267 0.9384 0.6334 0.052 Uiso 1 1 calc R
C76 C 0.4824(2) 1.03775(17) 0.69385(14) 0.0467(8) Uani 1 1 d .
H76 H 0.5211 1.0358 0.7323 0.056 Uiso 1 1 calc R
C77 C 0.3592(2) 0.80380(15) 0.21168(13) 0.0340(6) Uani 1 1 d .
C78 C 0.29616(19) 0.86483(16) 0.19601(13) 0.0352(6) Uani 1 1 d .
C79 C 0.3261(2) 0.92188(17) 0.16240(14) 0.0396(7) Uani 1 1 d .
H79 H 0.3836 0.9187 0.1460 0.047 Uiso 1 1 calc R
C80 C 0.2729(2) 0.98318(18) 0.15275(15) 0.0443(7) Uani 1 1 d .
H80 H 0.2948 1.0214 0.1307 0.053 Uiso 1 1 calc R
C81 C 0.1868(2) 0.98785(17) 0.17587(16) 0.0432(7) Uani 1 1 d .
C82 C 0.1540(2) 0.92959(18) 0.20722(18) 0.0512(8) Uani 1 1 d .
H82 H 0.0953 0.9313 0.2214 0.061 Uiso 1 1 calc R
C83 C 0.2084(2) 0.86883(17) 0.21749(16) 0.0454(7) Uani 1 1 d .
H83 H 0.1862 0.8302 0.2390 0.054 Uiso 1 1 calc R
C84 C 0.1711(2) 1.11718(19) 0.1515(2) 0.0576(9) Uani 1 1 d .
H84A H 0.1847 1.1016 0.1040 0.069 Uiso 1 1 calc R
H84B H 0.2279 1.1370 0.1801 0.069 Uiso 1 1 calc R
C85 C 0.1046(2) 1.18236(18) 0.16031(18) 0.0481(8) Uani 1 1 d .
C86 C 0.1209(3) 1.2491(2) 0.21607(19) 0.0649(10) Uani 1 1 d .
H86 H 0.1716 1.2522 0.2478 0.078 Uiso 1 1 calc R
C87 C 0.0621(4) 1.3109(2) 0.2246(2) 0.0770(13) Uani 1 1 d .
H87 H 0.0738 1.3557 0.2616 0.092 Uiso 1 1 calc R
C88 C -0.0124(3) 1.3064(2) 0.1791(3) 0.0771(13) Uani 1 1 d .
H88 H -0.0525 1.3475 0.1857 0.092 Uiso 1 1 calc R
C89 C -0.0291(3) 1.2414(2) 0.1232(2) 0.0600(9) Uani 1 1 d .
H89 H -0.0799 1.2394 0.0918 0.072 Uiso 1 1 calc R
C90 C 0.0289(2) 1.17890(17) 0.11306(17) 0.0450(7) Uani 1 1 d .
C91 C 0.0121(2) 1.1112(2) 0.04907(17) 0.0560(9) Uani 1 1 d .
H91A H 0.0466 1.1246 0.0136 0.067 Uiso 1 1 calc R
H91B H 0.0348 1.0623 0.0589 0.067 Uiso 1 1 calc R
C92 C -0.1385(2) 1.05300(19) 0.05586(15) 0.0462(7) Uani 1 1 d .
C93 C -0.1099(2) 1.01629(19) 0.10738(16) 0.0518(8) Uani 1 1 d .
H93 H -0.0486 1.0217 0.1246 0.062 Uiso 1 1 calc R
C94 C -0.1729(2) 0.97145(19) 0.13313(16) 0.0488(8) Uani 1 1 d .
H94 H -0.1530 0.9459 0.1671 0.059 Uiso 1 1 calc R
C95 C -0.2652(2) 0.96356(16) 0.10950(14) 0.0398(7) Uani 1 1 d .
C96 C -0.2928(2) 1.00252(18) 0.05838(15) 0.0454(7) Uani 1 1 d .
H96 H -0.3544 0.9987 0.0420 0.055 Uiso 1 1 calc R
C97 C -0.2305(2) 1.04625(18) 0.03195(15) 0.0475(8) Uani 1 1 d .
H97 H -0.2501 1.0716 -0.0023 0.057 Uiso 1 1 calc R
C98 C -0.3312(2) 0.91440(17) 0.13814(14) 0.0404(7) Uani 1 1 d .
C99 C 0.3830(2) 0.59952(18) 0.14102(15) 0.0513(8) Uani 1 1 d .
H99 H 0.3588 0.6485 0.1393 0.062 Uiso 1 1 calc R
C100 C 0.3843(2) 0.54210(17) 0.08037(14) 0.0479(8) Uani 1 1 d .
H100 H 0.3599 0.5520 0.0392 0.057 Uiso 1 1 calc R
C101 C 0.42213(19) 0.46929(15) 0.08093(13) 0.0333(6) Uani 1 1 d .
C102 C 0.4574(2) 0.45967(17) 0.14400(14) 0.0457(8) Uani 1 1 d .
H102 H 0.4848 0.4125 0.1470 0.055 Uiso 1 1 calc R
C103 C 0.4521(3) 0.51976(18) 0.20217(15) 0.0508(8) Uani 1 1 d .
H103 H 0.4761 0.5115 0.2440 0.061 Uiso 1 1 calc R
C104 C 0.3611(2) 0.34007(19) -0.09697(15) 0.0501(8) Uani 1 1 d .
H104 H 0.3167 0.3375 -0.1333 0.060 Uiso 1 1 calc R
C105 C 0.3591(2) 0.40043(18) -0.03836(14) 0.0489(8) Uani 1 1 d .
H105 H 0.3151 0.4381 -0.0361 0.059 Uiso 1 1 calc R
C106 C 0.4226(2) 0.40487(15) 0.01706(13) 0.0346(6) Uani 1 1 d .
C107 C 0.4858(2) 0.34639(17) 0.01012(14) 0.0456(7) Uani 1 1 d .
H107 H 0.5293 0.3460 0.0463 0.055 Uiso 1 1 calc R
C108 C 0.4833(2) 0.28896(18) -0.05106(15) 0.0460(7) Uani 1 1 d .
H108 H 0.5265 0.2504 -0.0551 0.055 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O18 Mn1 O24 122.64(8) . .
O18 Mn1 O20 142.53(9) . .
O24 Mn1 O20 94.67(9) . .
O18 Mn1 N3 85.40(8) . .
O24 Mn1 N3 88.28(8) . .
O20 Mn1 N3 93.01(8) . .
O18 Mn1 N1 87.51(9) . .
O24 Mn1 N1 91.78(8) . .
O20 Mn1 N1 95.35(8) . .
N3 Mn1 N1 171.60(9) . .
O23 Mn2 O17 121.45(8) . .
O23 Mn2 O27 142.15(9) . 1_655
O17 Mn2 O27 96.29(9) . 1_655
O23 Mn2 N4 88.03(8) . 2_676
O17 Mn2 N4 92.78(8) . 2_676
O27 Mn2 N4 93.15(9) 1_655 2_676
O23 Mn2 N2 87.69(8) . 2_665
O17 Mn2 N2 87.99(8) . 2_665
O27 Mn2 N2 91.28(9) 1_655 2_665
N4 Mn2 N2 175.39(9) 2_676 2_665
O4 Mn3 O16 151.77(11) . 1_655
O4 Mn3 O10 115.05(10) . .
O16 Mn3 O10 93.03(11) 1_655 .
O4 Mn3 O7 88.24(9) . .
O16 Mn3 O7 88.87(10) 1_655 .
O10 Mn3 O7 101.67(9) . .
O4 Mn3 O5 89.48(11) . .
O16 Mn3 O5 84.40(11) 1_655 .
O10 Mn3 O5 96.10(10) . .
O7 Mn3 O5 161.30(10) . .
O4 Mn3 Mn4 75.81(7) . .
O16 Mn3 Mn4 75.96(8) 1_655 .
O10 Mn3 Mn4 168.05(6) . .
O7 Mn3 Mn4 83.02(7) . .
O5 Mn3 Mn4 78.43(8) . .
O8 Mn4 O6 150.30(10) . .
O8 Mn4 O15 85.74(11) . 1_655
O6 Mn4 O15 88.69(10) . 1_655
O8 Mn4 O9 95.85(9) . .
O6 Mn4 O9 113.43(9) . .
O15 Mn4 O9 109.95(10) 1_655 .
O8 Mn4 O3 84.34(11) . .
O6 Mn4 O3 91.42(10) . .
O15 Mn4 O3 160.09(11) 1_655 .
O9 Mn4 O3 88.23(10) . .
O8 Mn4 Mn3 72.75(8) . .
O6 Mn4 Mn3 77.56(7) . .
O15 Mn4 Mn3 80.40(8) 1_655 .
O9 Mn4 Mn3 164.39(6) . .
O3 Mn4 Mn3 80.19(7) . .
C103 N1 C99 116.3(2) . .
C103 N1 Mn1 121.87(19) . .
C99 N1 Mn1 121.86(19) . .
C104 N2 C108 116.7(2) . .
C104 N2 Mn2 120.5(2) . 2_665
C108 N2 Mn2 122.79(19) . 2_665
C67 N3 C71 116.6(2) . .
C67 N3 Mn1 121.73(19) . .
C71 N3 Mn1 121.61(19) . .
C76 N4 C72 116.7(2) . .
C76 N4 Mn2 122.55(19) . 2_676
C72 N4 Mn2 120.7(2) . 2_676
C23 O3 Mn4 125.1(2) . .
C23 O4 Mn3 133.6(2) . .
C1 O5 Mn3 127.6(2) . .
C1 O6 Mn4 130.4(2) . .
C31 O7 Mn3 120.9(2) . .
C31 O8 Mn4 137.5(2) . .
Mn4 O9 H9B 129.4 . .
Mn4 O9 H9A 109.6 . .
H9B O9 H9A 102.0 . .
Mn3 O10 H10C 108.6 . .
Mn3 O10 H10 109.7 . .
H10C O10 H10 109.1 . .
C5 O11 C8 118.1(3) . .
C35 O12 C38 117.9(2) . .
C27 O13 C30 117.0(2) . .
C16 O14 C15 118.3(3) . .
C22 O15 Mn4 125.8(2) . 1_455
C22 O16 Mn3 133.0(3) . 1_455
C53 O17 Mn2 130.1(2) . .
C53 O18 Mn1 152.00(19) . .
C57 O19 C60 116.3(2) . .
C45 O20 Mn1 105.4(2) . .
C49 O22 C52 118.6(2) . .
C77 O23 Mn2 152.41(19) . .
C77 O24 Mn1 129.16(19) . .
C81 O25 C84 116.1(2) . .
C92 O26 C91 118.1(3) . .
C98 O27 Mn2 105.5(2) . 1_455
O6 C1 O5 125.5(3) . .
O6 C1 C2 118.6(3) . .
O5 C1 C2 115.9(3) . .
C7 C2 C3 117.7(3) . .
C7 C2 C1 122.6(3) . .
C3 C2 C1 119.7(3) . .
C4 C3 C2 121.6(4) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C5 C4 C3 119.6(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.6(4) . .
C4 C5 O11 116.3(4) . .
C6 C5 O11 122.0(4) . .
C5 C6 C7 118.8(4) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C2 C7 C6 120.6(4) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
O11 C8 C9 115.5(4) . .
O11 C8 H8A 108.4 . .
C9 C8 H8A 108.4 . .
O11 C8 H8B 108.4 . .
C9 C8 H8B 108.4 . .
H8A C8 H8B 107.5 . .
C10 C9 C14 119.3(5) . .
C10 C9 C8 119.3(5) . .
C14 C9 C8 121.3(4) . .
C11 C10 C9 121.0(6) . .
C11 C10 H10A 119.5 . .
C9 C10 H10A 119.5 . .
C10 C11 C12 121.9(6) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C11 C12 C13 117.5(6) . .
C11 C12 H12 121.2 . .
C13 C12 H12 121.2 . .
C14 C13 C12 121.9(6) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C13 C14 C9 118.3(4) . .
C13 C14 C15 120.0(4) . .
C9 C14 C15 121.6(4) . .
O14 C15 C14 108.0(3) . .
O14 C15 H15A 110.1 . .
C14 C15 H15A 110.1 . .
O14 C15 H15B 110.1 . .
C14 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
O14 C16 C21 123.4(3) . .
O14 C16 C17 116.0(3) . .
C21 C16 C17 120.4(3) . .
C18 C17 C16 119.5(3) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 120.4(3) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 119.1(3) . .
C20 C19 C22 120.1(3) . .
C18 C19 C22 120.8(3) . .
C21 C20 C19 121.1(3) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C16 119.4(3) . .
C20 C21 H21 120.3 . .
C16 C21 H21 120.3 . .
O15 C22 O16 124.8(3) . .
O15 C22 C19 118.0(3) . .
O16 C22 C19 117.1(4) . .
O4 C23 O3 124.4(3) . .
O4 C23 C24 117.3(3) . .
O3 C23 C24 118.3(3) . .
C29 C24 C25 119.1(3) . .
C29 C24 C23 120.7(3) . .
C25 C24 C23 120.2(3) . .
C26 C25 C24 120.1(3) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C27 120.1(3) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
O13 C27 C28 124.0(3) . .
O13 C27 C26 116.1(3) . .
C28 C27 C26 119.9(3) . .
C29 C28 C27 119.5(3) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C24 C29 C28 121.3(3) . .
C24 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
O13 C30 C44 107.2(3) . 1_455
O13 C30 H30A 110.3 . .
C44 C30 H30A 110.3 1_455 .
O13 C30 H30B 110.3 . .
C44 C30 H30B 110.3 1_455 .
H30A C30 H30B 108.5 . .
O8 C31 O7 125.4(3) . .
O8 C31 C32 116.2(3) . .
O7 C31 C32 118.3(3) . .
C37 C32 C33 119.5(3) . .
C37 C32 C31 119.4(3) . .
C33 C32 C31 121.0(3) . .
C32 C33 C34 119.0(3) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
C35 C34 C33 120.1(3) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 O12 124.9(3) . .
C36 C35 C34 120.7(3) . .
O12 C35 C34 114.5(3) . .
C37 C36 C35 118.8(3) . .
C37 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
C36 C37 C32 121.8(3) . .
C36 C37 H37 119.1 . .
C32 C37 H37 119.1 . .
O12 C38 C39 105.3(3) . .
O12 C38 H38A 110.7 . .
C39 C38 H38A 110.7 . .
O12 C38 H38B 110.7 . .
C39 C38 H38B 110.7 . .
H38A C38 H38B 108.8 . .
C40 C39 C44 119.7(3) . .
C40 C39 C38 118.5(3) . .
C44 C39 C38 121.8(3) . .
C41 C40 C39 121.9(4) . .
C41 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
C42 C41 C40 120.7(4) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C43 118.9(3) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
C44 C43 C42 120.3(3) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C39 C44 C43 118.4(3) . .
C39 C44 C30 122.7(3) . 1_655
C43 C44 C30 118.8(3) . 1_655
O21 C45 O20 120.8(3) . .
O21 C45 C46 121.0(3) . .
O20 C45 C46 118.2(3) . .
C47 C46 C51 117.8(3) . .
C47 C46 C45 120.5(3) . .
C51 C46 C45 121.7(3) . .
C46 C47 C48 122.7(3) . .
C46 C47 H47 118.7 . .
C48 C47 H47 118.7 . .
C47 C48 C49 118.2(3) . .
C47 C48 H48 120.9 . .
C49 C48 H48 120.9 . .
O22 C49 C50 115.7(3) . .
O22 C49 C48 124.0(3) . .
C50 C49 C48 120.2(3) . .
C51 C50 C49 120.3(3) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C50 C51 C46 120.8(3) . .
C50 C51 H51 119.6 . .
C46 C51 H51 119.6 . .
O22 C52 C62 113.1(3) . 1_455
O22 C52 H52A 109.0 . .
C62 C52 H52A 109.0 1_455 .
O22 C52 H52B 109.0 . .
C62 C52 H52B 109.0 1_455 .
H52A C52 H52B 107.8 . .
O17 C53 O18 123.4(3) . .
O17 C53 C54 118.9(3) . .
O18 C53 C54 117.7(3) . .
C59 C54 C55 118.1(3) . .
C59 C54 C53 121.1(3) . .
C55 C54 C53 120.8(3) . .
C56 C55 C54 120.3(3) . .
C56 C55 H55 119.9 . .
C54 C55 H55 119.9 . .
C55 C56 C57 120.6(3) . .
C55 C56 H56 119.7 . .
C57 C56 H56 119.7 . .
O19 C57 C58 124.8(3) . .
O19 C57 C56 115.7(3) . .
C58 C57 C56 119.5(3) . .
C59 C58 C57 119.4(3) . .
C59 C58 H58 120.3 . .
C57 C58 H58 120.3 . .
C58 C59 C54 122.1(3) . .
C58 C59 H59 119.0 . .
C54 C59 H59 119.0 . .
O19 C60 C61 108.7(3) . .
O19 C60 H60A 110.0 . .
C61 C60 H60A 110.0 . .
O19 C60 H60B 110.0 . .
C61 C60 H60B 110.0 . .
H60A C60 H60B 108.3 . .
C66 C61 C62 119.0(3) . .
C66 C61 C60 119.2(3) . .
C62 C61 C60 121.8(3) . .
C63 C62 C61 119.3(3) . .
C63 C62 C52 120.1(3) . 1_655
C61 C62 C52 120.4(3) . 1_655
C64 C63 C62 121.0(4) . .
C64 C63 H63 119.5 . .
C62 C63 H63 119.5 . .
C63 C64 C65 120.4(4) . .
C63 C64 H64 119.8 . .
C65 C64 H64 119.8 . .
C64 C65 C66 119.9(4) . .
C64 C65 H65 120.1 . .
C66 C65 H65 120.1 . .
C61 C66 C65 120.5(4) . .
C61 C66 H66 119.8 . .
C65 C66 H66 119.8 . .
N3 C67 C68 124.0(3) . .
N3 C67 H67 118.0 . .
C68 C67 H67 118.0 . .
C67 C68 C69 120.0(3) . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C68 C69 C70 115.9(2) . .
C68 C69 C74 121.5(2) . .
C70 C69 C74 122.6(3) . .
C71 C70 C69 120.4(3) . .
C71 C70 H70 119.8 . .
C69 C70 H70 119.8 . .
N3 C71 C70 123.0(3) . .
N3 C71 H71 118.5 . .
C70 C71 H71 118.5 . .
N4 C72 C73 123.3(3) . .
N4 C72 H72 118.3 . .
C73 C72 H72 118.3 . .
C72 C73 C74 120.0(3) . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C75 C74 C73 116.4(2) . .
C75 C74 C69 121.7(2) . .
C73 C74 C69 122.0(3) . .
C74 C75 C76 120.0(3) . .
C74 C75 H75 120.0 . .
C76 C75 H75 120.0 . .
N4 C76 C75 123.5(3) . .
N4 C76 H76 118.2 . .
C75 C76 H76 118.2 . .
O23 C77 O24 124.2(3) . .
O23 C77 C78 118.1(2) . .
O24 C77 C78 117.6(2) . .
C79 C78 C83 118.1(3) . .
C79 C78 C77 120.2(3) . .
C83 C78 C77 121.6(3) . .
C80 C79 C78 121.5(3) . .
C80 C79 H79 119.2 . .
C78 C79 H79 119.2 . .
C79 C80 C81 119.9(3) . .
C79 C80 H80 120.1 . .
C81 C80 H80 120.1 . .
O25 C81 C80 124.3(3) . .
O25 C81 C82 116.1(3) . .
C80 C81 C82 119.6(3) . .
C83 C82 C81 120.1(3) . .
C83 C82 H82 119.9 . .
C81 C82 H82 119.9 . .
C82 C83 C78 120.7(3) . .
C82 C83 H83 119.7 . .
C78 C83 H83 119.7 . .
O25 C84 C85 108.6(3) . .
O25 C84 H84A 110.0 . .
C85 C84 H84A 110.0 . .
O25 C84 H84B 110.0 . .
C85 C84 H84B 110.0 . .
H84A C84 H84B 108.3 . .
C86 C85 C90 119.2(3) . .
C86 C85 C84 119.0(3) . .
C90 C85 C84 121.8(3) . .
C87 C86 C85 120.3(4) . .
C87 C86 H86 119.9 . .
C85 C86 H86 119.9 . .
C88 C87 C86 120.2(4) . .
C88 C87 H87 119.9 . .
C86 C87 H87 119.9 . .
C87 C88 C89 120.4(4) . .
C87 C88 H88 119.8 . .
C89 C88 H88 119.8 . .
C88 C89 C90 120.7(4) . .
C88 C89 H89 119.6 . .
C90 C89 H89 119.6 . .
C89 C90 C85 119.2(3) . .
C89 C90 C91 119.4(3) . .
C85 C90 C91 121.2(3) . .
O26 C91 C90 113.1(3) . .
O26 C91 H91A 109.0 . .
C90 C91 H91A 109.0 . .
O26 C91 H91B 109.0 . .
C90 C91 H91B 109.0 . .
H91A C91 H91B 107.8 . .
O26 C92 C93 125.7(3) . .
O26 C92 C97 114.7(3) . .
C93 C92 C97 119.6(3) . .
C94 C93 C92 119.6(3) . .
C94 C93 H93 120.2 . .
C92 C93 H93 120.2 . .
C93 C94 C95 121.6(3) . .
C93 C94 H94 119.2 . .
C95 C94 H94 119.2 . .
C94 C95 C96 117.8(3) . .
C94 C95 C98 120.2(3) . .
C96 C95 C98 122.0(3) . .
C97 C96 C95 120.9(3) . .
C97 C96 H96 119.5 . .
C95 C96 H96 119.5 . .
C96 C97 C92 120.5(3) . .
C96 C97 H97 119.8 . .
C92 C97 H97 119.8 . .
O27 C98 O28 120.8(3) . .
O27 C98 C95 118.9(3) . .
O28 C98 C95 120.3(3) . .
N1 C99 C100 123.8(3) . .
N1 C99 H99 118.1 . .
C100 C99 H99 118.1 . .
C99 C100 C101 119.5(3) . .
C99 C100 H100 120.2 . .
C101 C100 H100 120.2 . .
C102 C101 C100 116.6(2) . .
C102 C101 C106 122.1(2) . .
C100 C101 C106 121.3(2) . .
C103 C102 C101 120.0(3) . .
C103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
N1 C103 C102 123.8(3) . .
N1 C103 H103 118.1 . .
C102 C103 H103 118.1 . .
N2 C104 C105 123.6(3) . .
N2 C104 H104 118.2 . .
C105 C104 H104 118.2 . .
C104 C105 C106 119.7(3) . .
C104 C105 H105 120.2 . .
C106 C105 H105 120.2 . .
C105 C106 C107 117.0(2) . .
C105 C106 C101 120.9(3) . .
C107 C106 C101 122.1(3) . .
C108 C107 C106 119.1(3) . .
C108 C107 H107 120.5 . .
C106 C107 H107 120.5 . .
N2 C108 C107 123.9(3) . .
N2 C108 H108 118.1 . .
C107 C108 H108 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O18 2.074(2) .
Mn1 O24 2.112(2) .
Mn1 O20 2.151(2) .
Mn1 N3 2.247(2) .
Mn1 N1 2.249(2) .
Mn2 O23 2.108(2) .
Mn2 O17 2.111(2) .
Mn2 O27 2.144(2) 1_655
Mn2 N4 2.231(2) 2_676
Mn2 N2 2.236(2) 2_665
Mn3 O4 2.086(2) .
Mn3 O16 2.087(3) 1_655
Mn3 O10 2.111(2) .
Mn3 O7 2.121(2) .
Mn3 O5 2.133(2) .
Mn3 Mn4 3.0976(6) .
Mn4 O8 2.080(2) .
Mn4 O6 2.104(2) .
Mn4 O15 2.109(2) 1_655
Mn4 O9 2.106(2) .
Mn4 O3 2.140(2) .
N1 C103 1.331(4) .
N1 C99 1.333(4) .
N2 C104 1.324(4) .
N2 C108 1.327(4) .
N2 Mn2 2.236(2) 2_665
N3 C67 1.316(4) .
N3 C71 1.336(4) .
N4 C76 1.324(4) .
N4 C72 1.327(4) .
N4 Mn2 2.231(2) 2_676
O3 C23 1.262(4) .
O4 C23 1.260(4) .
O5 C1 1.256(4) .
O6 C1 1.243(4) .
O7 C31 1.261(4) .
O8 C31 1.245(4) .
O9 H9B 0.8500 .
O9 H9A 0.8200 .
O10 H10C 0.8500 .
O10 H10 0.8201 .
O11 C5 1.389(4) .
O11 C8 1.440(5) .
O12 C35 1.382(3) .
O12 C38 1.459(4) .
O13 C27 1.374(4) .
O13 C30 1.453(4) .
O14 C16 1.365(4) .
O14 C15 1.419(4) .
O15 C22 1.263(4) .
O15 Mn4 2.109(2) 1_455
O16 C22 1.265(4) .
O16 Mn3 2.087(3) 1_455
O17 C53 1.257(3) .
O18 C53 1.266(3) .
O19 C57 1.373(4) .
O19 C60 1.457(3) .
O20 C45 1.264(4) .
O21 C45 1.259(4) .
O22 C49 1.370(3) .
O22 C52 1.439(4) .
O23 C77 1.255(3) .
O24 C77 1.262(3) .
O25 C81 1.367(3) .
O25 C84 1.448(4) .
O26 C92 1.370(3) .
O26 C91 1.435(4) .
O27 C98 1.258(4) .
O27 Mn2 2.144(2) 1_455
O28 C98 1.268(4) .
C1 C2 1.506(4) .
C2 C7 1.371(5) .
C2 C3 1.394(5) .
C3 C4 1.378(5) .
C3 H3 0.9300 .
C4 C5 1.348(6) .
C4 H4 0.9300 .
C5 C6 1.363(6) .
C6 C7 1.419(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.526(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.375(6) .
C9 C14 1.392(6) .
C10 C11 1.352(8) .
C10 H10A 0.9300 .
C11 C12 1.361(9) .
C11 H11 0.9300 .
C12 C13 1.392(8) .
C12 H12 0.9300 .
C13 C14 1.384(5) .
C13 H13 0.9300 .
C14 C15 1.484(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C21 1.378(4) .
C16 C17 1.390(5) .
C17 C18 1.381(5) .
C17 H17 0.9300 .
C18 C19 1.383(4) .
C18 H18 0.9300 .
C19 C20 1.384(4) .
C19 C22 1.489(5) .
C20 C21 1.373(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C23 C24 1.500(4) .
C24 C29 1.375(4) .
C24 C25 1.395(4) .
C25 C26 1.381(4) .
C25 H25 0.9300 .
C26 C27 1.387(4) .
C26 H26 0.9300 .
C27 C28 1.383(4) .
C28 C29 1.380(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C44 1.495(4) 1_455
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.503(4) .
C32 C37 1.380(4) .
C32 C33 1.381(4) .
C33 C34 1.389(4) .
C33 H33 0.9300 .
C34 C35 1.388(4) .
C34 H34 0.9300 .
C35 C36 1.369(4) .
C36 C37 1.367(4) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.500(4) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.362(5) .
C39 C44 1.383(4) .
C40 C41 1.355(5) .
C40 H40 0.9300 .
C41 C42 1.351(6) .
C41 H41 0.9300 .
C42 C43 1.406(5) .
C42 H42 0.9300 .
C43 C44 1.396(5) .
C43 H43 0.9300 .
C44 C30 1.495(4) 1_655
C45 C46 1.499(4) .
C46 C47 1.372(4) .
C46 C51 1.398(4) .
C47 C48 1.384(4) .
C47 H47 0.9300 .
C48 C49 1.394(4) .
C48 H48 0.9300 .
C49 C50 1.381(4) .
C50 C51 1.370(4) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C62 1.505(4) 1_455
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.490(4) .
C54 C59 1.381(4) .
C54 C55 1.393(4) .
C55 C56 1.376(4) .
C55 H55 0.9300 .
C56 C57 1.387(4) .
C56 H56 0.9300 .
C57 C58 1.380(4) .
C58 C59 1.375(4) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C60 C61 1.496(4) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 C66 1.386(5) .
C61 C62 1.393(5) .
C62 C63 1.389(5) .
C62 C52 1.505(4) 1_655
C63 C64 1.359(6) .
C63 H63 0.9300 .
C64 C65 1.365(6) .
C64 H64 0.9300 .
C65 C66 1.388(6) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 C68 1.377(4) .
C67 H67 0.9300 .
C68 C69 1.380(4) .
C68 H68 0.9300 .
C69 C70 1.385(4) .
C69 C74 1.481(3) .
C70 C71 1.376(4) .
C70 H70 0.9300 .
C71 H71 0.9300 .
C72 C73 1.373(4) .
C72 H72 0.9300 .
C73 C74 1.383(4) .
C73 H73 0.9300 .
C74 C75 1.375(4) .
C75 C76 1.375(4) .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 C78 1.497(4) .
C78 C79 1.385(4) .
C78 C83 1.391(4) .
C79 C80 1.376(4) .
C79 H79 0.9300 .
C80 C81 1.381(4) .
C80 H80 0.9300 .
C81 C82 1.385(4) .
C82 C83 1.382(4) .
C82 H82 0.9300 .
C83 H83 0.9300 .
C84 C85 1.504(4) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 C86 1.391(5) .
C85 C90 1.392(5) .
C86 C87 1.383(6) .
C86 H86 0.9300 .
C87 C88 1.355(6) .
C87 H87 0.9300 .
C88 C89 1.375(6) .
C88 H88 0.9300 .
C89 C90 1.384(4) .
C89 H89 0.9300 .
C90 C91 1.506(4) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.381(4) .
C92 C97 1.386(4) .
C93 C94 1.380(4) .
C93 H93 0.9300 .
C94 C95 1.387(4) .
C94 H94 0.9300 .
C95 C96 1.396(4) .
C95 C98 1.489(4) .
C96 C97 1.370(4) .
C96 H96 0.9300 .
C97 H97 0.9300 .
C99 C100 1.374(4) .
C99 H99 0.9300 .
C100 C101 1.388(4) .
C100 H100 0.9300 .
C101 C102 1.381(4) .
C101 C106 1.481(3) .
C102 C103 1.372(4) .
C102 H102 0.9300 .
C103 H103 0.9300 .
C104 C105 1.373(4) .
C104 H104 0.9300 .
C105 C106 1.379(4) .
C105 H105 0.9300 .
C106 C107 1.386(4) .
C107 C108 1.376(4) .
C107 H107 0.9300 .
C108 H108 0.9300 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Mn3 Mn4 O8 92.37(11) . .
O16 Mn3 Mn4 O8 -88.17(11) 1_655 .
O10 Mn3 Mn4 O8 -111.5(3) . .
O7 Mn3 Mn4 O8 2.42(11) . .
O5 Mn3 Mn4 O8 -175.21(11) . .
O4 Mn3 Mn4 O6 -88.37(10) . .
O16 Mn3 Mn4 O6 91.09(10) 1_655 .
O10 Mn3 Mn4 O6 67.7(3) . .
O7 Mn3 Mn4 O6 -178.32(9) . .
O5 Mn3 Mn4 O6 4.04(11) . .
O4 Mn3 Mn4 O15 -179.15(10) . 1_655
O16 Mn3 Mn4 O15 0.32(10) 1_655 1_655
O10 Mn3 Mn4 O15 -23.0(3) . 1_655
O7 Mn3 Mn4 O15 90.90(10) . 1_655
O5 Mn3 Mn4 O15 -86.73(11) . 1_655
O4 Mn3 Mn4 O9 48.0(3) . .
O16 Mn3 Mn4 O9 -132.6(3) 1_655 .
O10 Mn3 Mn4 O9 -155.9(4) . .
O7 Mn3 Mn4 O9 -42.0(3) . .
O5 Mn3 Mn4 O9 140.4(3) . .
O4 Mn3 Mn4 O3 5.29(10) . .
O16 Mn3 Mn4 O3 -175.24(10) 1_655 .
O10 Mn3 Mn4 O3 161.4(3) . .
O7 Mn3 Mn4 O3 -84.66(10) . .
O5 Mn3 Mn4 O3 97.71(11) . .
O18 Mn1 N1 C103 61.7(3) . .
O24 Mn1 N1 C103 -175.7(2) . .
O20 Mn1 N1 C103 -80.8(3) . .
N3 Mn1 N1 C103 94.1(7) . .
O18 Mn1 N1 C99 -117.3(3) . .
O24 Mn1 N1 C99 5.3(3) . .
O20 Mn1 N1 C99 100.1(3) . .
N3 Mn1 N1 C99 -84.9(7) . .
O18 Mn1 N3 C67 145.0(2) . .
O24 Mn1 N3 C67 22.1(2) . .
O20 Mn1 N3 C67 -72.5(2) . .
N1 Mn1 N3 C67 112.6(6) . .
O18 Mn1 N3 C71 -36.7(2) . .
O24 Mn1 N3 C71 -159.6(2) . .
O20 Mn1 N3 C71 105.8(2) . .
N1 Mn1 N3 C71 -69.2(7) . .
O8 Mn4 O3 C23 -78.1(3) . .
O6 Mn4 O3 C23 72.5(3) . .
O15 Mn4 O3 C23 -17.6(5) 1_655 .
O9 Mn4 O3 C23 -174.1(3) . .
Mn3 Mn4 O3 C23 -4.6(3) . .
O16 Mn3 O4 C23 -11.3(4) 1_655 .
O10 Mn3 O4 C23 175.1(3) . .
O7 Mn3 O4 C23 73.1(3) . .
O5 Mn3 O4 C23 -88.4(3) . .
Mn4 Mn3 O4 C23 -10.2(3) . .
O4 Mn3 O5 C1 72.3(3) . .
O16 Mn3 O5 C1 -80.1(3) 1_655 .
O10 Mn3 O5 C1 -172.5(3) . .
O7 Mn3 O5 C1 -10.6(5) . .
Mn4 Mn3 O5 C1 -3.3(3) . .
O8 Mn4 O6 C1 -6.4(4) . .
O15 Mn4 O6 C1 72.6(3) 1_655 .
O9 Mn4 O6 C1 -176.2(3) . .
O3 Mn4 O6 C1 -87.5(3) . .
Mn3 Mn4 O6 C1 -7.9(3) . .
O4 Mn3 O7 C31 -76.4(2) . .
O16 Mn3 O7 C31 75.5(2) 1_655 .
O10 Mn3 O7 C31 168.3(2) . .
O5 Mn3 O7 C31 6.7(5) . .
Mn4 Mn3 O7 C31 -0.5(2) . .
O6 Mn4 O8 C31 -8.3(5) . .
O15 Mn4 O8 C31 -88.1(4) 1_655 .
O9 Mn4 O8 C31 162.2(4) . .
O3 Mn4 O8 C31 74.6(4) . .
Mn3 Mn4 O8 C31 -6.9(3) . .
O23 Mn2 O17 C53 -14.8(3) . .
O27 Mn2 O17 C53 168.1(2) 1_655 .
N4 Mn2 O17 C53 74.6(2) 2_676 .
N2 Mn2 O17 C53 -100.8(2) 2_665 .
O24 Mn1 O18 C53 -58.9(4) . .
O20 Mn1 O18 C53 127.1(4) . .
N3 Mn1 O18 C53 -143.9(4) . .
N1 Mn1 O18 C53 31.6(4) . .
O18 Mn1 O20 C45 -1.4(2) . .
O24 Mn1 O20 C45 -176.28(18) . .
N3 Mn1 O20 C45 -87.77(18) . .
N1 Mn1 O20 C45 91.49(18) . .
O17 Mn2 O23 C77 58.2(4) . .
O27 Mn2 O23 C77 -126.5(4) 1_655 .
N4 Mn2 O23 C77 -33.9(4) 2_676 .
N2 Mn2 O23 C77 144.4(4) 2_665 .
O18 Mn1 O24 C77 8.6(2) . .
O20 Mn1 O24 C77 -175.1(2) . .
N3 Mn1 O24 C77 92.0(2) . .
N1 Mn1 O24 C77 -79.6(2) . .
Mn4 O6 C1 O5 8.4(5) . .
Mn4 O6 C1 C2 -170.0(2) . .
Mn3 O5 C1 O6 -1.1(5) . .
Mn3 O5 C1 C2 177.2(2) . .
O6 C1 C2 C7 175.3(3) . .
O5 C1 C2 C7 -3.2(5) . .
O6 C1 C2 C3 -4.1(5) . .
O5 C1 C2 C3 177.4(3) . .
C7 C2 C3 C4 0.7(5) . .
C1 C2 C3 C4 -179.8(3) . .
C2 C3 C4 C5 -0.3(6) . .
C3 C4 C5 C6 -2.0(6) . .
C3 C4 C5 O11 -179.6(4) . .
C8 O11 C5 C4 -138.7(4) . .
C8 O11 C5 C6 43.7(6) . .
C4 C5 C6 C7 3.8(6) . .
O11 C5 C6 C7 -178.8(4) . .
C3 C2 C7 C6 1.1(5) . .
C1 C2 C7 C6 -178.3(3) . .
C5 C6 C7 C2 -3.3(6) . .
C5 O11 C8 C9 -110.8(5) . .
O11 C8 C9 C10 -12.0(6) . .
O11 C8 C9 C14 172.0(4) . .
C14 C9 C10 C11 -0.3(7) . .
C8 C9 C10 C11 -176.4(5) . .
C9 C10 C11 C12 -1.5(9) . .
C10 C11 C12 C13 2.4(10) . .
C11 C12 C13 C14 -1.5(8) . .
C12 C13 C14 C9 -0.2(7) . .
C12 C13 C14 C15 -177.7(4) . .
C10 C9 C14 C13 1.1(6) . .
C8 C9 C14 C13 177.1(4) . .
C10 C9 C14 C15 178.5(4) . .
C8 C9 C14 C15 -5.5(6) . .
C16 O14 C15 C14 -169.9(3) . .
C13 C14 C15 O14 -131.8(4) . .
C9 C14 C15 O14 50.8(5) . .
C15 O14 C16 C21 -29.4(5) . .
C15 O14 C16 C17 155.4(3) . .
O14 C16 C17 C18 173.7(3) . .
C21 C16 C17 C18 -1.7(5) . .
C16 C17 C18 C19 -0.6(5) . .
C17 C18 C19 C20 2.7(5) . .
C17 C18 C19 C22 -176.6(3) . .
C18 C19 C20 C21 -2.7(4) . .
C22 C19 C20 C21 176.7(3) . .
C19 C20 C21 C16 0.4(5) . .
O14 C16 C21 C20 -173.3(3) . .
C17 C16 C21 C20 1.8(5) . .
Mn4 O15 C22 O16 3.1(5) 1_455 .
Mn4 O15 C22 C19 -178.45(19) 1_455 .
Mn3 O16 C22 O15 -2.8(5) 1_455 .
Mn3 O16 C22 C19 178.8(2) 1_455 .
C20 C19 C22 O15 -170.4(3) . .
C18 C19 C22 O15 8.9(4) . .
C20 C19 C22 O16 8.2(4) . .
C18 C19 C22 O16 -172.5(3) . .
Mn3 O4 C23 O3 10.3(5) . .
Mn3 O4 C23 C24 -170.5(2) . .
Mn4 O3 C23 O4 -0.4(5) . .
Mn4 O3 C23 C24 -179.6(2) . .
O4 C23 C24 C29 -6.7(4) . .
O3 C23 C24 C29 172.5(3) . .
O4 C23 C24 C25 174.8(3) . .
O3 C23 C24 C25 -6.0(4) . .
C29 C24 C25 C26 1.2(5) . .
C23 C24 C25 C26 179.8(3) . .
C24 C25 C26 C27 -1.3(5) . .
C30 O13 C27 C28 -0.3(5) . .
C30 O13 C27 C26 -179.5(3) . .
C25 C26 C27 O13 179.6(3) . .
C25 C26 C27 C28 0.4(5) . .
O13 C27 C28 C29 -178.6(3) . .
C26 C27 C28 C29 0.6(5) . .
C25 C24 C29 C28 -0.3(5) . .
C23 C24 C29 C28 -178.8(3) . .
C27 C28 C29 C24 -0.6(5) . .
C27 O13 C30 C44 -179.9(3) . 1_455
Mn4 O8 C31 O7 9.0(6) . .
Mn4 O8 C31 C32 -169.4(2) . .
Mn3 O7 C31 O8 -3.6(5) . .
Mn3 O7 C31 C32 174.84(19) . .
O8 C31 C32 C37 2.5(4) . .
O7 C31 C32 C37 -176.0(3) . .
O8 C31 C32 C33 178.9(3) . .
O7 C31 C32 C33 0.3(4) . .
C37 C32 C33 C34 0.6(5) . .
C31 C32 C33 C34 -175.8(3) . .
C32 C33 C34 C35 -0.3(5) . .
C38 O12 C35 C36 -5.6(5) . .
C38 O12 C35 C34 174.7(3) . .
C33 C34 C35 C36 -0.1(5) . .
C33 C34 C35 O12 179.6(3) . .
O12 C35 C36 C37 -179.4(3) . .
C34 C35 C36 C37 0.3(5) . .
C35 C36 C37 C32 0.0(5) . .
C33 C32 C37 C36 -0.4(5) . .
C31 C32 C37 C36 176.0(3) . .
C35 O12 C38 C39 169.4(3) . .
O12 C38 C39 C40 -95.6(4) . .
O12 C38 C39 C44 81.0(4) . .
C44 C39 C40 C41 -3.0(6) . .
C38 C39 C40 C41 173.6(4) . .
C39 C40 C41 C42 -0.6(7) . .
C40 C41 C42 C43 3.1(7) . .
C41 C42 C43 C44 -2.0(6) . .
C40 C39 C44 C43 4.0(5) . .
C38 C39 C44 C43 -172.5(3) . .
C40 C39 C44 C30 179.4(3) . 1_655
C38 C39 C44 C30 2.9(5) . 1_655
C42 C43 C44 C39 -1.5(5) . .
C42 C43 C44 C30 -177.1(3) . 1_655
Mn1 O20 C45 O21 1.2(3) . .
Mn1 O20 C45 C46 -179.54(19) . .
O21 C45 C46 C47 -168.3(3) . .
O20 C45 C46 C47 12.4(4) . .
O21 C45 C46 C51 10.9(4) . .
O20 C45 C46 C51 -168.4(3) . .
C51 C46 C47 C48 -0.5(5) . .
C45 C46 C47 C48 178.8(3) . .
C46 C47 C48 C49 1.4(5) . .
C52 O22 C49 C50 -176.2(3) . .
C52 O22 C49 C48 7.3(5) . .
C47 C48 C49 O22 175.5(3) . .
C47 C48 C49 C50 -0.9(5) . .
O22 C49 C50 C51 -177.2(3) . .
C48 C49 C50 C51 -0.5(5) . .
C49 C50 C51 C46 1.5(5) . .
C47 C46 C51 C50 -1.0(4) . .
C45 C46 C51 C50 179.8(3) . .
C49 O22 C52 C62 81.5(3) . 1_455
Mn2 O17 C53 O18 -12.7(4) . .
Mn2 O17 C53 C54 166.47(17) . .
Mn1 O18 C53 O17 61.4(5) . .
Mn1 O18 C53 C54 -117.8(4) . .
O17 C53 C54 C59 -170.5(3) . .
O18 C53 C54 C59 8.8(4) . .
O17 C53 C54 C55 6.8(4) . .
O18 C53 C54 C55 -174.0(3) . .
C59 C54 C55 C56 2.0(5) . .
C53 C54 C55 C56 -175.3(3) . .
C54 C55 C56 C57 0.6(6) . .
C60 O19 C57 C58 6.6(5) . .
C60 O19 C57 C56 -171.8(3) . .
C55 C56 C57 O19 176.3(3) . .
C55 C56 C57 C58 -2.2(5) . .
O19 C57 C58 C59 -177.2(3) . .
C56 C57 C58 C59 1.1(5) . .
C57 C58 C59 C54 1.6(5) . .
C55 C54 C59 C58 -3.1(5) . .
C53 C54 C59 C58 174.2(3) . .
C57 O19 C60 C61 172.1(3) . .
O19 C60 C61 C66 -106.8(3) . .
O19 C60 C61 C62 75.3(4) . .
C66 C61 C62 C63 0.4(4) . .
C60 C61 C62 C63 178.3(3) . .
C66 C61 C62 C52 -175.2(3) . 1_655
C60 C61 C62 C52 2.7(4) . 1_655
C61 C62 C63 C64 -0.2(5) . .
C52 C62 C63 C64 175.4(3) 1_655 .
C62 C63 C64 C65 -0.7(6) . .
C63 C64 C65 C66 1.3(6) . .
C62 C61 C66 C65 0.3(5) . .
C60 C61 C66 C65 -177.7(3) . .
C64 C65 C66 C61 -1.2(6) . .
C71 N3 C67 C68 -0.5(5) . .
Mn1 N3 C67 C68 177.9(2) . .
N3 C67 C68 C69 -0.3(5) . .
C67 C68 C69 C70 0.7(4) . .
C67 C68 C69 C74 -177.8(3) . .
C68 C69 C70 C71 -0.3(5) . .
C74 C69 C70 C71 178.2(3) . .
C67 N3 C71 C70 0.9(5) . .
Mn1 N3 C71 C70 -177.4(3) . .
C69 C70 C71 N3 -0.5(5) . .
C76 N4 C72 C73 0.7(5) . .
Mn2 N4 C72 C73 -177.4(3) 2_676 .
N4 C72 C73 C74 0.5(6) . .
C72 C73 C74 C75 -1.7(5) . .
C72 C73 C74 C69 176.4(3) . .
C68 C69 C74 C75 170.8(3) . .
C70 C69 C74 C75 -7.7(4) . .
C68 C69 C74 C73 -7.2(4) . .
C70 C69 C74 C73 174.4(3) . .
C73 C74 C75 C76 1.8(4) . .
C69 C74 C75 C76 -176.3(3) . .
C72 N4 C76 C75 -0.6(5) . .
Mn2 N4 C76 C75 177.5(2) 2_676 .
C74 C75 C76 N4 -0.7(5) . .
Mn2 O23 C77 O24 -59.1(5) . .
Mn2 O23 C77 C78 120.9(4) . .
Mn1 O24 C77 O23 16.7(4) . .
Mn1 O24 C77 C78 -163.35(16) . .
O23 C77 C78 C79 -5.2(4) . .
O24 C77 C78 C79 174.9(2) . .
O23 C77 C78 C83 178.2(3) . .
O24 C77 C78 C83 -1.7(4) . .
C83 C78 C79 C80 2.7(4) . .
C77 C78 C79 C80 -174.1(3) . .
C78 C79 C80 C81 -1.1(5) . .
C84 O25 C81 C80 -10.6(5) . .
C84 O25 C81 C82 168.0(3) . .
C79 C80 C81 O25 177.1(3) . .
C79 C80 C81 C82 -1.5(5) . .
O25 C81 C82 C83 -176.4(3) . .
C80 C81 C82 C83 2.3(5) . .
C81 C82 C83 C78 -0.6(5) . .
C79 C78 C83 C82 -1.8(4) . .
C77 C78 C83 C82 174.9(3) . .
C81 O25 C84 C85 -171.0(3) . .
O25 C84 C85 C86 104.7(3) . .
O25 C84 C85 C90 -77.3(4) . .
C90 C85 C86 C87 0.4(5) . .
C84 C85 C86 C87 178.5(3) . .
C85 C86 C87 C88 0.8(6) . .
C86 C87 C88 C89 -1.6(6) . .
C87 C88 C89 C90 1.1(5) . .
C88 C89 C90 C85 0.1(5) . .
C88 C89 C90 C91 -176.1(3) . .
C86 C85 C90 C89 -0.9(4) . .
C84 C85 C90 C89 -178.9(3) . .
C86 C85 C90 C91 175.3(3) . .
C84 C85 C90 C91 -2.7(4) . .
C92 O26 C91 C90 -78.0(4) . .
C89 C90 C91 O26 -30.2(4) . .
C85 C90 C91 O26 153.7(3) . .
C91 O26 C92 C93 -6.4(5) . .
C91 O26 C92 C97 175.0(3) . .
O26 C92 C93 C94 -176.7(3) . .
C97 C92 C93 C94 1.8(5) . .
C92 C93 C94 C95 -1.4(5) . .
C93 C94 C95 C96 0.1(5) . .
C93 C94 C95 C98 179.7(3) . .
C94 C95 C96 C97 0.8(4) . .
C98 C95 C96 C97 -178.8(3) . .
C95 C96 C97 C92 -0.3(5) . .
O26 C92 C97 C96 177.7(3) . .
C93 C92 C97 C96 -0.9(5) . .
Mn2 O27 C98 O28 -0.3(3) 1_455 .
Mn2 O27 C98 C95 -178.27(19) 1_455 .
C94 C95 C98 O27 -8.8(4) . .
C96 C95 C98 O27 170.7(3) . .
C94 C95 C98 O28 173.2(3) . .
C96 C95 C98 O28 -7.2(4) . .
C103 N1 C99 C100 2.8(5) . .
Mn1 N1 C99 C100 -178.1(3) . .
N1 C99 C100 C101 -1.7(5) . .
C99 C100 C101 C102 -0.5(5) . .
C99 C100 C101 C106 178.3(3) . .
C100 C101 C102 C103 1.4(5) . .
C106 C101 C102 C103 -177.3(3) . .
C99 N1 C103 C102 -1.8(5) . .
Mn1 N1 C103 C102 179.1(3) . .
C101 C102 C103 N1 -0.3(5) . .
C108 N2 C104 C105 2.4(5) . .
Mn2 N2 C104 C105 179.8(3) 2_665 .
N2 C104 C105 C106 -1.6(5) . .
C104 C105 C106 C107 -0.4(5) . .
C104 C105 C106 C101 180.0(3) . .
C102 C101 C106 C105 154.5(3) . .
C100 C101 C106 C105 -24.2(4) . .
C102 C101 C106 C107 -25.1(4) . .
C100 C101 C106 C107 156.1(3) . .
C105 C106 C107 C108 1.4(4) . .
C101 C106 C107 C108 -179.0(3) . .
C104 N2 C108 C107 -1.3(5) . .
Mn2 N2 C108 C107 -178.7(2) 2_665 .
C106 C107 C108 N2 -0.6(5) . .
