#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205252.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_7205252
loop_
_publ_author_name
'Sun, Jian-Ke'
'Li, Wei'
'Cai, Li-Xuan'
'Zhang, Jie'
_publ_section_title
;
 Structural diversity of the mixed-ligand system
 Mn-cpdba-2,2′-bpy controlled by temperature
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1550
_journal_paper_doi               10.1039/c0ce00297f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C86 H56 Mn4 N18 O34'
_chemical_formula_sum            'C86 H56 Mn4 N18 O34'
_chemical_formula_weight         2105.25
_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                 112.200(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.857(13)
_cell_length_b                   9.373(3)
_cell_length_c                   29.727(11)
_cell_measurement_reflns_used    6466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.2680
_cell_volume                     8734(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            62325
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7513
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.378
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1295
_refine_ls_number_reflns         19811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0679
_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)+(0.0832P)²+2.7806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                12792
_reflns_number_total             19811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00297F.TXT
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7205252
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.395539(16) 0.37296(5) 0.454527(16) 0.03087(13) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.5000 0.5000 0.02585(16) Uani 1 2 d S . .
Mn3 Mn 0.250239(19) 0.88868(7) 0.003152(19) 0.04889(18) Uani 1 1 d . . .
Mn4 Mn 0.0000 1.5000 -0.5000 0.02617(16) Uani 1 2 d S . .
Mn5 Mn 0.104070(16) 1.63335(5) -0.454224(16) 0.03183(13) Uani 1 1 d . . .
O1 O 0.38794(8) 0.4052(3) 0.53093(8) 0.0447(6) Uani 1 1 d . . .
O2 O 0.45106(7) 0.4074(3) 0.52587(7) 0.0352(5) Uani 1 1 d . . .
O3 O 0.40489(8) 0.1412(3) 0.88587(9) 0.0442(6) Uani 1 1 d . . .
O4 O 0.47126(9) 0.1473(3) 0.94055(8) 0.0445(6) Uani 1 1 d . . .
O5 O 0.19461(10) 1.0172(4) -0.00065(11) 0.0784(11) Uani 1 1 d . . .
O6 O 0.43847(10) 0.0008(3) 0.70198(9) 0.0589(8) Uani 1 1 d . . .
O7 O 0.58499(10) 0.2169(5) 0.88984(10) 0.0930(14) Uani 1 1 d . . .
O8 O 0.58256(8) 0.1842(3) 0.81802(9) 0.0532(7) Uani 1 1 d . . .
O9 O 0.31393(11) 0.9332(4) -0.00044(11) 0.0830(12) Uani 1 1 d . . .
O10 O 0.45436(8) 0.6544(3) 0.45678(9) 0.0438(6) Uani 1 1 d . . .
O11 O 0.27699(10) 0.9958(4) 0.07436(9) 0.0654(9) Uani 1 1 d . . .
O12 O 0.23394(10) 1.1744(3) 0.07780(10) 0.0677(9) Uani 1 1 d . . .
O13 O 0.36966(13) 0.7928(4) 0.24192(13) 0.0851(12) Uani 1 1 d . . .
O14 O 0.41447(10) 0.9697(4) 0.26574(10) 0.0730(10) Uani 1 1 d . . .
O15 O 0.32386(10) 1.3982(3) 0.28805(10) 0.0625(8) Uani 1 1 d . . .
O16 O 0.26239(11) 1.4138(4) 0.23084(13) 0.0893(12) Uani 1 1 d . . .
O17 O 0.22863(9) 0.9337(3) -0.07421(9) 0.0565(8) Uani 1 1 d . . .
O18 O 0.27311(10) 0.7755(4) -0.08558(10) 0.0702(9) Uani 1 1 d . . .
O19 O 0.04830(7) 1.3594(3) -0.45276(8) 0.0398(6) Uani 1 1 d . . .
O20 O 0.11674(8) 1.4211(3) -0.43337(9) 0.0423(6) Uani 1 1 d . . .
O21 O 0.17118(10) 0.5898(3) -0.29768(10) 0.0618(8) Uani 1 1 d . . .
O22 O 0.23538(11) 0.5677(4) -0.24591(13) 0.0918(13) Uani 1 1 d . . .
O23 O 0.09051(10) 1.0313(4) -0.26208(10) 0.0692(10) Uani 1 1 d . . .
O24 O 0.13928(13) 1.1946(4) -0.23555(13) 0.0765(10) Uani 1 1 d . . .
O25 O -0.04868(7) 1.4017(3) -0.47586(7) 0.0354(5) Uani 1 1 d . . .
O26 O -0.10949(8) 1.4247(4) -0.46721(9) 0.0599(8) Uani 1 1 d . . .
O27 O -0.02108(9) 1.1563(3) -0.05721(8) 0.0429(6) Uani 1 1 d . . .
O28 O -0.08863(8) 1.1531(3) -0.10972(8) 0.0424(6) Uani 1 1 d . . .
O29 O 0.08805(12) 1.2600(6) -0.11198(11) 0.126(2) Uani 1 1 d . . .
O30 O 0.08662(9) 1.2031(4) -0.18090(9) 0.0629(8) Uani 1 1 d . . .
O31 O -0.05865(11) 1.0167(3) -0.29715(9) 0.0624(8) Uani 1 1 d . . .
O32 O -0.11278(10) 1.1022(5) -0.28460(11) 0.0817(11) Uani 1 1 d . . .
O33 O 0.38619(8) 0.5903(3) 0.43862(9) 0.0417(6) Uani 1 1 d . . .
O34 O 0.38376(10) 0.0892(4) 0.71236(10) 0.0736(10) Uani 1 1 d . . .
N1 N 0.50721(10) 0.1993(4) 0.74515(9) 0.0405(7) Uani 1 1 d . . .
H1 H 0.5347(14) 0.196(5) 0.7553(15) 0.061(13) Uiso 1 1 d . . .
N2 N 0.56503(10) 0.1967(4) 0.84687(10) 0.0452(8) Uani 1 1 d . . .
N3 N 0.42226(10) 0.0681(4) 0.72544(10) 0.0458(8) Uani 1 1 d . . .
N4 N 0.40003(10) 0.1407(3) 0.47534(10) 0.0389(7) Uani 1 1 d . . .
N5 N 0.33087(9) 0.2815(3) 0.41689(10) 0.0411(7) Uani 1 1 d . . .
N6 N 0.35891(10) 1.1381(3) 0.30271(10) 0.0367(7) Uani 1 1 d . . .
H6 H 0.3582(11) 1.217(4) 0.3136(13) 0.036(11) Uiso 1 1 d . . .
N7 N 0.29687(11) 1.3556(3) 0.24990(12) 0.0496(8) Uani 1 1 d . . .
N8 N 0.37828(13) 0.9193(4) 0.24622(12) 0.0562(10) Uani 1 1 d . . .
N9 N 0.28389(10) 0.6855(4) 0.04126(11) 0.0554(9) Uani 1 1 d . . .
N10 N 0.20656(11) 0.6882(4) -0.02705(12) 0.0599(10) Uani 1 1 d . . .
N11 N 0.12783(12) 1.0707(4) -0.24219(11) 0.0522(9) Uani 1 1 d . . .
N12 N 0.20086(11) 0.6275(4) -0.26070(11) 0.0518(9) Uani 1 1 d . . .
N13 N 0.14066(9) 0.8580(3) -0.30568(10) 0.0373(7) Uani 1 1 d . . .
H13 H 0.1330 0.7756 -0.3206 0.049(12) Uiso 1 1 calc R . .
N14 N 0.09839(11) 1.8641(3) -0.47680(10) 0.0424(7) Uani 1 1 d . . .
N15 N 0.16818(9) 1.7308(3) -0.41773(10) 0.0408(7) Uani 1 1 d . . .
N16 N 0.01110(10) 1.2110(4) -0.25448(10) 0.0436(8) Uani 1 1 d . . .
H16 H 0.0402(12) 1.209(4) -0.2429(12) 0.037(10) Uiso 1 1 d . . .
N17 N -0.07419(11) 1.0826(4) -0.27277(10) 0.0504(8) Uani 1 1 d . . .
N18 N 0.06876(11) 1.2239(4) -0.15328(10) 0.0518(9) Uani 1 1 d . . .
C1 C 0.42742(10) 0.3950(3) 0.55045(11) 0.0308(7) Uani 1 1 d . . .
C2 C 0.44805(11) 0.3531(3) 0.60244(10) 0.0311(7) Uani 1 1 d . . .
C3 C 0.42626(11) 0.3595(4) 0.63390(12) 0.0370(8) Uani 1 1 d . . .
H3 H 0.3980 0.3958 0.6224 0.044 Uiso 1 1 calc R . .
C4 C 0.44523(12) 0.3137(4) 0.68181(12) 0.0409(8) Uani 1 1 d . . .
H4 H 0.4308 0.3245 0.7035 0.049 Uiso 1 1 calc R . .
C5 C 0.50777(11) 0.2488(4) 0.66686(12) 0.0439(9) Uani 1 1 d . . .
H5 H 0.5358 0.2105 0.6780 0.053 Uiso 1 1 calc R . .
C6 C 0.48557(11) 0.2517(4) 0.69771(10) 0.0354(8) Uani 1 1 d . . .
C7 C 0.48954(11) 0.3010(4) 0.62020(11) 0.0367(8) Uani 1 1 d . . .
H7 H 0.5055 0.3014 0.5999 0.044 Uiso 1 1 calc R . .
C8 C 0.49246(11) 0.1675(4) 0.78064(11) 0.0323(7) Uani 1 1 d . . .
C9 C 0.45041(11) 0.1243(4) 0.77288(10) 0.0347(8) Uani 1 1 d . . .
C10 C 0.43448(11) 0.1167(4) 0.80910(11) 0.0365(8) Uani 1 1 d . . .
H10 H 0.4053 0.0938 0.8012 0.044 Uiso 1 1 calc R . .
C11 C 0.46086(11) 0.1423(4) 0.85713(11) 0.0330(7) Uani 1 1 d . . .
C12 C 0.50354(11) 0.1676(4) 0.86735(11) 0.0353(7) Uani 1 1 d . . .
H12 H 0.5226 0.1773 0.9002 0.042 Uiso 1 1 calc R . .
C13 C 0.51886(11) 0.1790(4) 0.83064(11) 0.0350(7) Uani 1 1 d . . .
C14 C 0.43487(18) -0.0569(5) 0.52448(15) 0.0675(14) Uani 1 1 d . . .
H14 H 0.4605 -0.0994 0.5460 0.081 Uiso 1 1 calc R . .
C15 C 0.43513(14) 0.0771(4) 0.50603(14) 0.0525(10) Uani 1 1 d . . .
H15 H 0.4615 0.1268 0.5155 0.063 Uiso 1 1 calc R . .
C16 C 0.44462(12) 0.1420(3) 0.89718(11) 0.0350(8) Uani 1 1 d . . .
C17 C 0.3968(2) -0.1282(5) 0.51124(15) 0.0683(15) Uani 1 1 d . . .
H17 H 0.3958 -0.2200 0.5243 0.082 Uiso 1 1 calc R . .
C18 C 0.35975(17) -0.0663(4) 0.47878(15) 0.0576(11) Uani 1 1 d . . .
H18 H 0.3332 -0.1151 0.4688 0.069 Uiso 1 1 calc R . .
C19 C 0.36265(13) 0.0695(4) 0.46132(12) 0.0409(8) Uani 1 1 d . . .
C20 C 0.32541(12) 0.1425(4) 0.42469(13) 0.0415(8) Uani 1 1 d . . .
C21 C 0.28724(14) 0.0713(5) 0.39839(17) 0.0610(12) Uani 1 1 d . . .
H21 H 0.2833 -0.0255 0.4051 0.073 Uiso 1 1 calc R . .
C22 C 0.25599(15) 0.1437(6) 0.3631(2) 0.0769(16) Uani 1 1 d . . .
H22 H 0.2299 0.0970 0.3449 0.092 Uiso 1 1 calc R . .
C23 C 0.26166(14) 0.2842(6) 0.35324(18) 0.0715(14) Uani 1 1 d . . .
H23 H 0.2403 0.3344 0.3278 0.086 Uiso 1 1 calc R . .
C24 C 0.29949(13) 0.3497(5) 0.38157(15) 0.0541(10) Uani 1 1 d . . .
H24 H 0.3034 0.4473 0.3757 0.065 Uiso 1 1 calc R . .
C25 C 0.41456(11) 0.6694(4) 0.43415(11) 0.0338(7) Uani 1 1 d . . .
C26 C 0.40013(11) 0.7914(4) 0.39877(11) 0.0327(7) Uani 1 1 d . . .
C27 C 0.42771(11) 0.9013(4) 0.40018(11) 0.0346(7) Uani 1 1 d . . .
H27 H 0.4561 0.8995 0.4235 0.041 Uiso 1 1 calc R . .
C28 C 0.41436(11) 1.0138(4) 0.36796(11) 0.0360(8) Uani 1 1 d . . .
H28 H 0.4336 1.0889 0.3691 0.043 Uiso 1 1 calc R . .
C29 C 0.37294(11) 1.0171(4) 0.33397(11) 0.0328(7) Uani 1 1 d . . .
C30 C 0.34516(11) 0.9077(4) 0.33206(12) 0.0417(8) Uani 1 1 d . . .
H30 H 0.3169 0.9097 0.3085 0.050 Uiso 1 1 calc R . .
C31 C 0.35827(11) 0.7951(4) 0.36431(12) 0.0405(8) Uani 1 1 d . . .
H31 H 0.3389 0.7204 0.3631 0.049 Uiso 1 1 calc R . .
C32 C 0.33721(11) 1.1312(4) 0.25337(11) 0.0337(7) Uani 1 1 d . . .
C33 C 0.30637(11) 1.2323(4) 0.22620(12) 0.0392(8) Uani 1 1 d . . .
C34 C 0.28327(12) 1.2192(4) 0.17668(13) 0.0456(9) Uani 1 1 d . . .
H34 H 0.2619 1.2878 0.1606 0.055 Uiso 1 1 calc R . .
C35 C 0.29062(12) 1.1094(4) 0.15044(12) 0.0444(9) Uani 1 1 d . . .
C36 C 0.32151(13) 1.0092(4) 0.17510(12) 0.0453(9) Uani 1 1 d . . .
H36 H 0.3274 0.9321 0.1578 0.054 Uiso 1 1 calc R . .
C37 C 0.34370(12) 1.0215(4) 0.22465(12) 0.0403(8) Uani 1 1 d . . .
C38 C 0.26508(14) 1.0937(5) 0.09628(13) 0.0516(11) Uani 1 1 d . . .
C39 C 0.32092(14) 0.6885(6) 0.07975(15) 0.0682(14) Uani 1 1 d . . .
H39 H 0.3329 0.7789 0.0919 0.082 Uiso 1 1 calc R . .
C40 C 0.34252(17) 0.5686(7) 0.1026(2) 0.092(2) Uani 1 1 d . . .
H40 H 0.3687 0.5758 0.1298 0.110 Uiso 1 1 calc R . .
C41 C 0.3254(2) 0.4401(8) 0.0853(3) 0.111(2) Uani 1 1 d . . .
H41 H 0.3393 0.3553 0.1009 0.133 Uiso 1 1 calc R . .
C42 C 0.28795(19) 0.4317(6) 0.0453(2) 0.0931(19) Uani 1 1 d . . .
H42 H 0.2763 0.3416 0.0323 0.112 Uiso 1 1 calc R . .
C43 C 0.26743(14) 0.5572(5) 0.02417(16) 0.0581(11) Uani 1 1 d . . .
C44 C 0.22567(14) 0.5596(5) -0.01799(16) 0.0578(11) Uani 1 1 d . . .
C45 C 0.20823(18) 0.4391(6) -0.0454(2) 0.0800(15) Uani 1 1 d . . .
H45 H 0.2225 0.3498 -0.0380 0.096 Uiso 1 1 calc R . .
C46 C 0.1695(2) 0.4527(8) -0.0838(2) 0.094(2) Uani 1 1 d . . .
H46 H 0.1574 0.3732 -0.1042 0.113 Uiso 1 1 calc R . .
C47 C 0.14854(18) 0.5824(8) -0.09247(18) 0.0848(18) Uani 1 1 d . . .
H47 H 0.1211 0.5926 -0.1175 0.102 Uiso 1 1 calc R . .
C48 C 0.16873(15) 0.6965(6) -0.06364(15) 0.0734(14) Uani 1 1 d . . .
H48 H 0.1548 0.7865 -0.0703 0.088 Uiso 1 1 calc R . .
C49 C 0.24119(13) 0.8545(4) -0.10018(13) 0.0474(9) Uani 1 1 d . . .
C50 C 0.21452(12) 0.8551(4) -0.15427(12) 0.0409(8) Uani 1 1 d . . .
C51 C 0.21974(12) 0.7498(4) -0.18384(12) 0.0438(9) Uani 1 1 d . . .
H51 H 0.2407 0.6779 -0.1704 0.053 Uiso 1 1 calc R . .
C52 C 0.19468(11) 0.7478(4) -0.23311(12) 0.0387(8) Uani 1 1 d . . .
C53 C 0.16417(10) 0.8551(4) -0.25668(11) 0.0336(7) Uani 1 1 d . . .
C54 C 0.16065(11) 0.9586(4) -0.22417(12) 0.0379(8) Uani 1 1 d . . .
C55 C 0.18396(12) 0.9590(4) -0.17514(12) 0.0414(8) Uani 1 1 d . . .
H55 H 0.1791 1.0311 -0.1553 0.050 Uiso 1 1 calc R . .
C56 C 0.12758(11) 0.9837(4) -0.33435(11) 0.0322(7) Uani 1 1 d . . .
C57 C 0.08602(11) 0.9908(4) -0.36861(11) 0.0341(7) Uani 1 1 d . . .
H57 H 0.0664 0.9160 -0.3711 0.041 Uiso 1 1 calc R . .
C58 C 0.07372(11) 1.1070(4) -0.39883(11) 0.0334(7) Uani 1 1 d . . .
H58 H 0.0455 1.1110 -0.4225 0.040 Uiso 1 1 calc R . .
C59 C 0.10160(10) 1.2191(4) -0.39571(10) 0.0313(7) Uani 1 1 d . . .
C60 C 0.14285(11) 1.2110(4) -0.36038(12) 0.0389(8) Uani 1 1 d . . .
H60 H 0.1623 1.2869 -0.3573 0.047 Uiso 1 1 calc R . .
C61 C 0.15578(11) 1.0944(4) -0.32987(12) 0.0403(8) Uani 1 1 d . . .
H61 H 0.1839 1.0903 -0.3059 0.048 Uiso 1 1 calc R . .
C62 C 0.08778(11) 1.3426(4) -0.42982(11) 0.0331(7) Uani 1 1 d . . .
C63 C -0.07034(11) 1.4040(4) -0.44904(11) 0.0344(7) Uani 1 1 d . . .
C64 C -0.04885(10) 1.3633(3) -0.39679(11) 0.0313(7) Uani 1 1 d . . .
C65 C -0.00829(11) 1.3054(4) -0.38057(11) 0.0396(8) Uani 1 1 d . . .
H65 H 0.0068 1.3015 -0.4018 0.047 Uiso 1 1 calc R . .
C66 C 0.01052(11) 1.2529(4) -0.33359(11) 0.0418(9) Uani 1 1 d . . .
H66 H 0.0379 1.2098 -0.3232 0.050 Uiso 1 1 calc R . .
C67 C -0.01074(11) 1.2631(4) -0.30157(11) 0.0365(8) Uani 1 1 d . . .
C68 C -0.05003(11) 1.3315(4) -0.31664(11) 0.0372(8) Uani 1 1 d . . .
H68 H -0.0635 1.3468 -0.2943 0.045 Uiso 1 1 calc R . .
C69 C -0.06958(11) 1.3773(4) -0.36435(12) 0.0366(8) Uani 1 1 d . . .
H69 H -0.0973 1.4185 -0.3750 0.044 Uiso 1 1 calc R . .
C70 C -0.00348(11) 1.1846(4) -0.21842(11) 0.0352(7) Uani 1 1 d . . .
C71 C 0.02306(11) 1.1999(4) -0.16885(11) 0.0358(8) Uani 1 1 d . . .
C72 C 0.00836(11) 1.1886(4) -0.13152(11) 0.0348(7) Uani 1 1 d . . .
H72 H 0.0277 1.2013 -0.0989 0.042 Uiso 1 1 calc R . .
C73 C -0.03384(11) 1.1592(4) -0.14091(11) 0.0333(7) Uani 1 1 d . . .
C74 C -0.06066(12) 1.1310(4) -0.18848(11) 0.0375(8) Uani 1 1 d . . .
H74 H -0.0896 1.1056 -0.1956 0.045 Uiso 1 1 calc R . .
C75 C -0.04548(12) 1.1396(4) -0.22549(11) 0.0379(8) Uani 1 1 d . . .
C76 C -0.04925(12) 1.1540(4) -0.09980(11) 0.0345(8) Uani 1 1 d . . .
C77 C 0.06231(15) 1.9259(5) -0.50664(14) 0.0583(11) Uani 1 1 d . . .
H77 H 0.0366 1.8720 -0.5168 0.070 Uiso 1 1 calc R . .
C78 C 0.0607(2) 2.0640(5) -0.52327(15) 0.0731(15) Uani 1 1 d . . .
H78 H 0.0343 2.1046 -0.5439 0.088 Uiso 1 1 calc R . .
C79 C 0.0972(2) 2.1410(5) -0.50983(16) 0.0694(15) Uani 1 1 d . . .
H79 H 0.0968 2.2351 -0.5218 0.083 Uiso 1 1 calc R . .
C80 C 0.13514(17) 2.0819(4) -0.47850(16) 0.0602(12) Uani 1 1 d . . .
H80 H 0.1609 2.1349 -0.4685 0.072 Uiso 1 1 calc R . .
C81 C 0.13460(13) 1.9420(4) -0.46192(13) 0.0443(9) Uani 1 1 d . . .
C82 C 0.17257(12) 1.8702(4) -0.42625(13) 0.0427(9) Uani 1 1 d . . .
C83 C 0.21026(15) 1.9434(5) -0.40056(17) 0.0625(12) Uani 1 1 d . . .
H83 H 0.2131 2.0411 -0.4072 0.075 Uiso 1 1 calc R . .
C84 C 0.24299(15) 1.8730(6) -0.3658(2) 0.0748(16) Uani 1 1 d . . .
H84 H 0.2690 1.9211 -0.3484 0.090 Uiso 1 1 calc R . .
C85 C 0.23804(14) 1.7332(6) -0.35618(19) 0.0726(14) Uani 1 1 d . . .
H85 H 0.2600 1.6839 -0.3312 0.087 Uiso 1 1 calc R . .
C86 C 0.20019(13) 1.6640(5) -0.38370(15) 0.0537(10) Uani 1 1 d . . .
H86 H 0.1972 1.5657 -0.3779 0.064 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'
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
_geom_angle_publ_flag
O33 Mn1 O3 84.88(10) . 4_565 ?
O33 Mn1 N5 103.07(11) . . ?
O3 Mn1 N5 88.23(10) 4_565 . ?
O33 Mn1 N4 173.58(11) . . ?
O3 Mn1 N4 100.33(10) 4_565 . ?
N5 Mn1 N4 73.55(12) . . ?
O33 Mn1 O2 94.25(10) . . ?
O3 Mn1 O2 121.46(9) 4_565 . ?
N5 Mn1 O2 147.04(10) . . ?
N4 Mn1 O2 86.25(10) . . ?
O33 Mn1 O1 91.74(10) . . ?
O3 Mn1 O1 175.76(10) 4_565 . ?
N5 Mn1 O1 95.03(10) . . ?
N4 Mn1 O1 83.22(10) . . ?
O2 Mn1 O1 56.17(8) . . ?
O10 Mn2 O10 180.00(13) . 3_666 ?
O10 Mn2 O4 93.36(10) . 2_656 ?
O10 Mn2 O4 86.64(10) 3_666 2_656 ?
O10 Mn2 O4 86.64(10) . 4_565 ?
O10 Mn2 O4 93.36(10) 3_666 4_565 ?
O4 Mn2 O4 180.000(1) 2_656 4_565 ?
O10 Mn2 O2 90.45(9) . . ?
O10 Mn2 O2 89.55(9) 3_666 . ?
O4 Mn2 O2 97.41(9) 2_656 . ?
O4 Mn2 O2 82.59(9) 4_565 . ?
O10 Mn2 O2 89.55(9) . 3_666 ?
O10 Mn2 O2 90.45(9) 3_666 3_666 ?
O4 Mn2 O2 82.59(9) 2_656 3_666 ?
O4 Mn2 O2 97.41(9) 4_565 3_666 ?
O2 Mn2 O2 180.00(9) . 3_666 ?
O17 Mn3 O5 84.26(12) . . ?
O17 Mn3 O11 141.14(13) . . ?
O5 Mn3 O11 80.40(12) . . ?
O17 Mn3 O9 81.87(11) . . ?
O5 Mn3 O9 135.75(15) . . ?
O11 Mn3 O9 84.68(12) . . ?
O17 Mn3 N9 126.21(12) . . ?
O5 Mn3 N9 137.48(13) . . ?
O11 Mn3 N9 87.52(13) . . ?
O9 Mn3 N9 82.55(14) . . ?
O17 Mn3 N10 80.76(12) . . ?
O5 Mn3 N10 90.87(14) . . ?
O11 Mn3 N10 134.60(12) . . ?
O9 Mn3 N10 127.55(14) . . ?
N9 Mn3 N10 69.34(13) . . ?
O27 Mn4 O27 180.00(15) 2_554 4_585 ?
O27 Mn4 O19 87.59(10) 2_554 . ?
O27 Mn4 O19 92.41(10) 4_585 . ?
O27 Mn4 O19 92.41(10) 2_554 3_584 ?
O27 Mn4 O19 87.59(10) 4_585 3_584 ?
O19 Mn4 O19 180.00(12) . 3_584 ?
O27 Mn4 O25 95.25(9) 2_554 . ?
O27 Mn4 O25 84.75(9) 4_585 . ?
O19 Mn4 O25 90.52(9) . . ?
O19 Mn4 O25 89.49(9) 3_584 . ?
O27 Mn4 O25 84.75(9) 2_554 3_584 ?
O27 Mn4 O25 95.25(9) 4_585 3_584 ?
O19 Mn4 O25 89.48(9) . 3_584 ?
O19 Mn4 O25 90.51(9) 3_584 3_584 ?
O25 Mn4 O25 180.00(6) . 3_584 ?
O20 Mn5 O28 84.90(10) . 2_554 ?
O20 Mn5 N15 101.19(11) . . ?
O28 Mn5 N15 92.96(10) 2_554 . ?
O20 Mn5 O25 98.19(10) . 3_584 ?
O28 Mn5 O25 115.68(9) 2_554 3_584 ?
N15 Mn5 O25 146.65(10) . 3_584 ?
O20 Mn5 N14 173.06(11) . . ?
O28 Mn5 N14 99.10(10) 2_554 . ?
N15 Mn5 N14 73.06(12) . . ?
O25 Mn5 N14 85.24(10) 3_584 . ?
O20 Mn5 O26 89.46(10) . 3_584 ?
O28 Mn5 O26 168.21(10) 2_554 3_584 ?
N15 Mn5 O26 98.29(10) . 3_584 ?
O25 Mn5 O26 54.89(9) 3_584 3_584 ?
N14 Mn5 O26 87.60(11) . 3_584 ?
C1 O1 Mn1 87.20(19) . . ?
C1 O2 Mn2 159.0(2) . . ?
C1 O2 Mn1 92.58(19) . . ?
Mn2 O2 Mn1 101.13(8) . . ?
C16 O3 Mn1 105.6(2) . 4_566 ?
C16 O4 Mn2 137.3(2) . 2_646 ?
C25 O10 Mn2 140.5(2) . . ?
C38 O11 Mn3 136.3(3) . . ?
C49 O17 Mn3 118.6(2) . . ?
C62 O19 Mn4 144.8(2) . . ?
C62 O20 Mn5 120.2(2) . . ?
C63 O25 Mn4 150.1(2) . . ?
C63 O25 Mn5 96.05(19) . 3_584 ?
Mn4 O25 Mn5 102.94(9) . 3_584 ?
C63 O26 Mn5 85.9(2) . 3_584 ?
C76 O27 Mn4 132.7(2) . 2_544 ?
C76 O28 Mn5 112.5(2) . 2_544 ?
C25 O33 Mn1 122.8(2) . . ?
C8 N1 C6 130.4(3) . . ?
C8 N1 H1 113(3) . . ?
C6 N1 H1 116(3) . . ?
O7 N2 O8 122.0(3) . . ?
O7 N2 C13 117.8(3) . . ?
O8 N2 C13 120.1(3) . . ?
O6 N3 O34 123.9(3) . . ?
O6 N3 C9 117.9(3) . . ?
O34 N3 C9 118.2(3) . . ?
C15 N4 C19 118.6(3) . . ?
C15 N4 Mn1 124.7(3) . . ?
C19 N4 Mn1 115.8(2) . . ?
C24 N5 C20 118.4(3) . . ?
C24 N5 Mn1 123.4(3) . . ?
C20 N5 Mn1 117.4(2) . . ?
C32 N6 C29 124.8(3) . . ?
C32 N6 H6 113(3) . . ?
C29 N6 H6 121(3) . . ?
O16 N7 O15 122.3(4) . . ?
O16 N7 C33 118.7(3) . . ?
O15 N7 C33 119.0(3) . . ?
O13 N8 O14 125.4(4) . . ?
O13 N8 C37 118.2(4) . . ?
O14 N8 C37 116.4(4) . . ?
C39 N9 C43 117.5(4) . . ?
C39 N9 Mn3 122.4(3) . . ?
C43 N9 Mn3 120.1(3) . . ?
C48 N10 C44 117.2(4) . . ?
C48 N10 Mn3 122.5(4) . . ?
C44 N10 Mn3 117.0(3) . . ?
O24 N11 O23 124.7(4) . . ?
O24 N11 C54 118.1(4) . . ?
O23 N11 C54 117.1(4) . . ?
O22 N12 O21 122.7(3) . . ?
O22 N12 C52 118.4(3) . . ?
O21 N12 C52 118.9(3) . . ?
C53 N13 C56 125.3(3) . . ?
C53 N13 H13 117.4 . . ?
C56 N13 H13 117.4 . . ?
C77 N14 C81 118.1(4) . . ?
C77 N14 Mn5 124.5(3) . . ?
C81 N14 Mn5 117.2(3) . . ?
C86 N15 C82 118.9(3) . . ?
C86 N15 Mn5 122.9(3) . . ?
C82 N15 Mn5 117.5(2) . . ?
C70 N16 C67 129.7(3) . . ?
C70 N16 H16 111(2) . . ?
C67 N16 H16 118(2) . . ?
O31 N17 O32 123.9(3) . . ?
O31 N17 C75 118.4(3) . . ?
O32 N17 C75 117.6(3) . . ?
O29 N18 O30 121.5(4) . . ?
O29 N18 C71 118.1(3) . . ?
O30 N18 C71 120.3(3) . . ?
O1 C1 O2 121.5(3) . . ?
O1 C1 C2 120.3(3) . . ?
O2 C1 C2 117.9(3) . . ?
C7 C2 C3 118.4(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 121.7(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C6 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C6 C4 H4 120.3 . . ?
C7 C5 C6 120.6(3) . . ?
C7 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C4 119.4(3) . . ?
C5 C6 N1 116.6(3) . . ?
C4 C6 N1 123.9(3) . . ?
C5 C7 C2 120.8(3) . . ?
C5 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N1 C8 C9 125.4(3) . . ?
N1 C8 C13 121.7(3) . . ?
C9 C8 C13 112.9(3) . . ?
C10 C9 C8 123.8(3) . . ?
C10 C9 N3 115.4(3) . . ?
C8 C9 N3 120.5(3) . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C16 119.8(3) . . ?
C10 C11 C16 122.2(3) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 123.1(3) . . ?
C12 C13 N2 115.0(3) . . ?
C8 C13 N2 121.8(3) . . ?
C17 C14 C15 118.6(4) . . ?
C17 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N4 C15 C14 122.9(4) . . ?
N4 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
O3 C16 O4 123.5(3) . . ?
O3 C16 C11 117.9(3) . . ?
O4 C16 C11 118.6(3) . . ?
C14 C17 C18 120.0(4) . . ?
C14 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
N4 C19 C18 121.8(4) . . ?
N4 C19 C20 115.8(3) . . ?
C18 C19 C20 122.3(4) . . ?
N5 C20 C21 121.4(4) . . ?
N5 C20 C19 115.9(3) . . ?
C21 C20 C19 122.6(4) . . ?
C22 C21 C20 118.6(4) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 117.8(4) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
N5 C24 C23 122.9(4) . . ?
N5 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
O33 C25 O10 125.4(3) . . ?
O33 C25 C26 117.5(3) . . ?
O10 C25 C26 117.1(3) . . ?
C27 C26 C31 119.3(3) . . ?
C27 C26 C25 120.6(3) . . ?
C31 C26 C25 120.1(3) . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 N6 120.6(3) . . ?
C28 C29 N6 119.2(3) . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
N6 C32 C37 122.7(3) . . ?
N6 C32 C33 124.1(3) . . ?
C37 C32 C33 113.2(3) . . ?
C34 C33 C32 123.0(4) . . ?
C34 C33 N7 116.5(3) . . ?
C32 C33 N7 120.5(3) . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.0(3) . . ?
C34 C35 C38 121.5(4) . . ?
C36 C35 C38 120.5(4) . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 124.1(3) . . ?
C36 C37 N8 115.9(3) . . ?
C32 C37 N8 119.8(3) . . ?
O12 C38 O11 126.2(4) . . ?
O12 C38 C35 117.2(4) . . ?
O11 C38 C35 116.6(4) . . ?
N9 C39 C40 123.9(5) . . ?
N9 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C41 C40 C39 118.0(5) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
C40 C41 C42 120.2(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 118.9(6) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
N9 C43 C42 121.5(4) . . ?
N9 C43 C44 115.4(4) . . ?
C42 C43 C44 123.1(5) . . ?
N10 C44 C45 123.1(5) . . ?
N10 C44 C43 114.4(4) . . ?
C45 C44 C43 122.6(5) . . ?
C46 C45 C44 118.1(6) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 119.7(6) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 117.8(5) . . ?
C48 C47 H47 121.1 . . ?
C46 C47 H47 121.1 . . ?
N10 C48 C47 124.0(6) . . ?
N10 C48 H48 118.0 . . ?
C47 C48 H48 118.0 . . ?
O18 C49 O17 126.1(3) . . ?
O18 C49 C50 117.5(4) . . ?
O17 C49 C50 116.4(3) . . ?
C51 C50 C55 118.2(3) . . ?
C51 C50 C49 120.4(3) . . ?
C55 C50 C49 121.4(4) . . ?
C50 C51 C52 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 123.4(3) . . ?
C51 C52 N12 116.4(3) . . ?
C53 C52 N12 120.2(3) . . ?
N13 C53 C54 123.4(3) . . ?
N13 C53 C52 124.0(3) . . ?
C54 C53 C52 112.6(3) . . ?
C55 C54 C53 124.7(3) . . ?
C55 C54 N11 115.9(3) . . ?
C53 C54 N11 119.3(3) . . ?
C54 C55 C50 120.5(4) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
C61 C56 C57 120.3(3) . . ?
C61 C56 N13 121.1(3) . . ?
C57 C56 N13 118.5(3) . . ?
C58 C57 C56 119.3(3) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C59 121.7(3) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C60 118.0(3) . . ?
C58 C59 C62 120.6(3) . . ?
C60 C59 C62 121.4(3) . . ?
C61 C60 C59 121.0(3) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C61 C56 119.6(3) . . ?
C60 C61 H61 120.2 . . ?
C56 C61 H61 120.2 . . ?
O19 C62 O20 125.5(3) . . ?
O19 C62 C59 117.4(3) . . ?
O20 C62 C59 117.0(3) . . ?
O26 C63 O25 120.2(3) . . ?
O26 C63 C64 120.8(3) . . ?
O25 C63 C64 118.5(3) . . ?
C65 C64 C69 119.2(3) . . ?
C65 C64 C63 119.5(3) . . ?
C69 C64 C63 121.3(3) . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C67 120.2(3) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 C66 119.3(3) . . ?
C68 C67 N16 124.2(3) . . ?
C66 C67 N16 116.3(3) . . ?
C69 C68 C67 120.1(3) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C64 120.4(3) . . ?
C68 C69 H69 119.8 . . ?
C64 C69 H69 119.8 . . ?
N16 C70 C71 121.7(3) . . ?
N16 C70 C75 125.3(3) . . ?
C71 C70 C75 113.0(3) . . ?
C72 C71 C70 123.3(3) . . ?
C72 C71 N18 114.8(3) . . ?
C70 C71 N18 121.8(3) . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C74 118.3(3) . . ?
C72 C73 C76 119.7(3) . . ?
C74 C73 C76 122.0(3) . . ?
C75 C74 C73 120.2(3) . . ?
C75 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C74 C75 C70 123.5(3) . . ?
C74 C75 N17 115.4(3) . . ?
C70 C75 N17 120.7(3) . . ?
O28 C76 O27 124.7(3) . . ?
O28 C76 C73 118.4(3) . . ?
O27 C76 C73 116.9(3) . . ?
N14 C77 C78 123.1(5) . . ?
N14 C77 H77 118.5 . . ?
C78 C77 H77 118.5 . . ?
C79 C78 C77 119.0(5) . . ?
C79 C78 H78 120.5 . . ?
C77 C78 H78 120.5 . . ?
C78 C79 C80 119.8(4) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C79 C80 C81 118.5(5) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
N14 C81 C80 121.4(4) . . ?
N14 C81 C82 115.0(3) . . ?
C80 C81 C82 123.5(4) . . ?
N15 C82 C83 121.1(4) . . ?
N15 C82 C81 116.5(3) . . ?
C83 C82 C81 122.3(4) . . ?
C84 C83 C82 119.3(5) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C85 C84 C83 119.5(4) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C84 C85 C86 118.8(5) . . ?
C84 C85 H85 120.6 . . ?
C86 C85 H85 120.6 . . ?
N15 C86 C85 122.3(4) . . ?
N15 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O33 2.088(2) . ?
Mn1 O3 2.185(2) 4_565 ?
Mn1 N5 2.220(3) . ?
Mn1 N4 2.253(3) . ?
Mn1 O2 2.263(2) . ?
Mn1 O1 2.399(2) . ?
Mn2 O10 2.152(2) . ?
Mn2 O10 2.152(2) 3_666 ?
Mn2 O4 2.163(2) 2_656 ?
Mn2 O4 2.163(2) 4_565 ?
Mn2 O2 2.248(2) . ?
Mn2 O2 2.248(2) 3_666 ?
Mn3 O17 2.175(3) . ?
Mn3 O5 2.202(4) . ?
Mn3 O11 2.205(3) . ?
Mn3 O9 2.238(3) . ?
Mn3 N9 2.288(4) . ?
Mn3 N10 2.350(4) . ?
Mn4 O27 2.152(2) 2_554 ?
Mn4 O27 2.152(2) 4_585 ?
Mn4 O19 2.156(2) . ?
Mn4 O19 2.156(2) 3_584 ?
Mn4 O25 2.230(2) . ?
Mn4 O25 2.230(2) 3_584 ?
Mn5 O20 2.080(3) . ?
Mn5 O28 2.161(2) 2_554 ?
Mn5 N15 2.223(3) . ?
Mn5 O25 2.236(2) 3_584 ?
Mn5 N14 2.251(3) . ?
Mn5 O26 2.471(3) 3_584 ?
O1 C1 1.244(4) . ?
O2 C1 1.277(4) . ?
O3 C16 1.257(4) . ?
O3 Mn1 2.184(2) 4_566 ?
O4 C16 1.265(4) . ?
O4 Mn2 2.163(2) 2_646 ?
O6 N3 1.214(4) . ?
O7 N2 1.213(4) . ?
O8 N2 1.219(4) . ?
O10 C25 1.266(4) . ?
O11 C38 1.276(5) . ?
O12 C38 1.244(5) . ?
O13 N8 1.217(5) . ?
O14 N8 1.234(5) . ?
O15 N7 1.224(4) . ?
O16 N7 1.217(4) . ?
O17 C49 1.255(5) . ?
O18 C49 1.246(5) . ?
O19 C62 1.260(4) . ?
O20 C62 1.262(4) . ?
O21 N12 1.228(4) . ?
O22 N12 1.219(4) . ?
O23 N11 1.232(5) . ?
O24 N11 1.217(5) . ?
O25 C63 1.271(4) . ?
O25 Mn5 2.236(2) 3_584 ?
O26 C63 1.243(4) . ?
O26 Mn5 2.471(3) 3_584 ?
O27 C76 1.265(4) . ?
O27 Mn4 2.152(2) 2_544 ?
O28 C76 1.252(4) . ?
O28 Mn5 2.161(2) 2_544 ?
O29 N18 1.201(4) . ?
O30 N18 1.206(4) . ?
O31 N17 1.213(4) . ?
O32 N17 1.232(5) . ?
O33 C25 1.260(4) . ?
O34 N3 1.227(4) . ?
N1 C8 1.360(4) . ?
N1 C6 1.410(4) . ?
N1 H1 0.86(4) . ?
N2 C13 1.461(4) . ?
N3 C9 1.469(4) . ?
N4 C15 1.334(5) . ?
N4 C19 1.350(5) . ?
N5 C24 1.340(5) . ?
N5 C20 1.349(5) . ?
N6 C32 1.372(4) . ?
N6 C29 1.429(4) . ?
N6 H6 0.81(4) . ?
N7 C33 1.451(5) . ?
N8 C37 1.460(5) . ?
N9 C39 1.341(5) . ?
N9 C43 1.342(6) . ?
N10 C48 1.333(5) . ?
N10 C44 1.346(6) . ?
N11 C54 1.475(5) . ?
N12 C52 1.456(5) . ?
N13 C53 1.371(4) . ?
N13 C56 1.423(4) . ?
N13 H13 0.8800 . ?
N14 C77 1.340(5) . ?
N14 C81 1.350(5) . ?
N15 C86 1.327(5) . ?
N15 C82 1.350(5) . ?
N16 C70 1.362(4) . ?
N16 C67 1.401(4) . ?
N16 H16 0.91(4) . ?
N17 C75 1.474(4) . ?
N18 C71 1.455(5) . ?
C1 C2 1.489(4) . ?
C2 C7 1.389(5) . ?
C2 C3 1.394(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.392(5) . ?
C4 H4 0.9500 . ?
C5 C7 1.377(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.413(5) . ?
C8 C13 1.420(4) . ?
C9 C10 1.376(5) . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C11 C16 1.488(4) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C14 C17 1.370(7) . ?
C14 C15 1.372(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.389(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.485(5) . ?
C20 C21 1.401(5) . ?
C21 C22 1.358(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.505(4) . ?
C26 C27 1.381(5) . ?
C26 C31 1.401(5) . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C30 C31 1.381(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.406(5) . ?
C32 C33 1.416(5) . ?
C33 C34 1.387(5) . ?
C34 C35 1.370(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(5) . ?
C35 C38 1.520(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C39 C40 1.373(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.350(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.494(6) . ?
C44 C45 1.388(7) . ?
C45 C46 1.380(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.518(5) . ?
C50 C51 1.377(5) . ?
C50 C55 1.386(5) . ?
C51 C52 1.388(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.422(5) . ?
C53 C54 1.406(5) . ?
C54 C55 1.370(5) . ?
C55 H55 0.9500 . ?
C56 C61 1.382(5) . ?
C56 C57 1.392(4) . ?
C57 C58 1.372(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.392(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.397(4) . ?
C59 C62 1.493(4) . ?
C60 C61 1.382(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C63 C64 1.494(4) . ?
C64 C65 1.383(5) . ?
C64 C69 1.397(4) . ?
C65 C66 1.388(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.397(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(5) . ?
C68 C69 1.387(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.414(4) . ?
C70 C75 1.420(5) . ?
C71 C72 1.381(4) . ?
C72 C73 1.376(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(4) . ?
C73 C76 1.500(4) . ?
C74 C75 1.381(5) . ?
C74 H74 0.9500 . ?
C77 C78 1.380(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.355(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.386(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.403(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.483(6) . ?
C82 C83 1.395(5) . ?
C83 C84 1.366(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.365(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.393(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O33 Mn1 O1 C1 -103.1(2) . . . . ?
O3 Mn1 O1 C1 -66.2(13) 4_565 . . . ?
N5 Mn1 O1 C1 153.6(2) . . . . ?
N4 Mn1 O1 C1 80.9(2) . . . . ?
O2 Mn1 O1 C1 -9.14(19) . . . . ?
O10 Mn2 O2 C1 -79.0(6) . . . . ?
O10 Mn2 O2 C1 101.0(6) 3_666 . . . ?
O4 Mn2 O2 C1 14.4(6) 2_656 . . . ?
O4 Mn2 O2 C1 -165.6(6) 4_565 . . . ?
O2 Mn2 O2 C1 -171(89) 3_666 . . . ?
O10 Mn2 O2 Mn1 50.83(10) . . . . ?
O10 Mn2 O2 Mn1 -129.17(10) 3_666 . . . ?
O4 Mn2 O2 Mn1 144.27(10) 2_656 . . . ?
O4 Mn2 O2 Mn1 -35.73(10) 4_565 . . . ?
O2 Mn2 O2 Mn1 -41(89) 3_666 . . . ?
O33 Mn1 O2 C1 98.14(19) . . . . ?
O3 Mn1 O2 C1 -175.27(18) 4_565 . . . ?
N5 Mn1 O2 C1 -24.0(3) . . . . ?
N4 Mn1 O2 C1 -75.4(2) . . . . ?
O1 Mn1 O2 C1 8.90(18) . . . . ?
O33 Mn1 O2 Mn2 -65.87(10) . . . . ?
O3 Mn1 O2 Mn2 20.72(14) 4_565 . . . ?
N5 Mn1 O2 Mn2 172.03(16) . . . . ?
N4 Mn1 O2 Mn2 120.55(11) . . . . ?
O1 Mn1 O2 Mn2 -155.11(14) . . . . ?
O10 Mn2 O10 C25 160(100) 3_666 . . . ?
O4 Mn2 O10 C25 -126.6(4) 2_656 . . . ?
O4 Mn2 O10 C25 53.4(4) 4_565 . . . ?
O2 Mn2 O10 C25 -29.1(4) . . . . ?
O2 Mn2 O10 C25 150.9(4) 3_666 . . . ?
O17 Mn3 O11 C38 61.3(5) . . . . ?
O5 Mn3 O11 C38 -6.9(4) . . . . ?
O9 Mn3 O11 C38 131.3(4) . . . . ?
N9 Mn3 O11 C38 -146.0(4) . . . . ?
N10 Mn3 O11 C38 -88.5(4) . . . . ?
O5 Mn3 O17 C49 -160.1(3) . . . . ?
O11 Mn3 O17 C49 133.0(3) . . . . ?
O9 Mn3 O17 C49 62.0(3) . . . . ?
N9 Mn3 O17 C49 -12.5(4) . . . . ?
N10 Mn3 O17 C49 -68.3(3) . . . . ?
O27 Mn4 O19 C62 -61.4(4) 2_554 . . . ?
O27 Mn4 O19 C62 118.6(4) 4_585 . . . ?
O19 Mn4 O19 C62 55(91) 3_584 . . . ?
O25 Mn4 O19 C62 -156.6(4) . . . . ?
O25 Mn4 O19 C62 23.4(4) 3_584 . . . ?
O28 Mn5 O20 C62 59.8(2) 2_554 . . . ?
N15 Mn5 O20 C62 151.8(2) . . . . ?
O25 Mn5 O20 C62 -55.5(3) 3_584 . . . ?
N14 Mn5 O20 C62 -174.7(8) . . . . ?
O26 Mn5 O20 C62 -109.8(2) 3_584 . . . ?
O27 Mn4 O25 C63 10.4(4) 2_554 . . . ?
O27 Mn4 O25 C63 -169.6(4) 4_585 . . . ?
O19 Mn4 O25 C63 98.0(4) . . . . ?
O19 Mn4 O25 C63 -82.0(4) 3_584 . . . ?
O25 Mn4 O25 C63 -128(100) 3_584 . . . ?
O27 Mn4 O25 Mn5 138.38(10) 2_554 . . 3_584 ?
O27 Mn4 O25 Mn5 -41.62(10) 4_585 . . 3_584 ?
O19 Mn4 O25 Mn5 -134.00(10) . . . 3_584 ?
O19 Mn4 O25 Mn5 46.00(10) 3_584 . . 3_584 ?
O25 Mn4 O25 Mn5 0(100) 3_584 . . 3_584 ?
O3 Mn1 O33 C25 -61.5(3) 4_565 . . . ?
N5 Mn1 O33 C25 -148.4(3) . . . . ?
N4 Mn1 O33 C25 154.0(9) . . . . ?
O2 Mn1 O33 C25 59.8(3) . . . . ?
O1 Mn1 O33 C25 116.0(3) . . . . ?
O33 Mn1 N4 C15 -118.6(9) . . . . ?
O3 Mn1 N4 C15 97.4(3) 4_565 . . . ?
N5 Mn1 N4 C15 -177.6(3) . . . . ?
O2 Mn1 N4 C15 -24.0(3) . . . . ?
O1 Mn1 N4 C15 -80.3(3) . . . . ?
O33 Mn1 N4 C19 50.6(10) . . . . ?
O3 Mn1 N4 C19 -93.5(2) 4_565 . . . ?
N5 Mn1 N4 C19 -8.4(2) . . . . ?
O2 Mn1 N4 C19 145.2(2) . . . . ?
O1 Mn1 N4 C19 88.9(2) . . . . ?
O33 Mn1 N5 C24 17.9(3) . . . . ?
O3 Mn1 N5 C24 -66.4(3) 4_565 . . . ?
N4 Mn1 N5 C24 -167.7(3) . . . . ?
O2 Mn1 N5 C24 137.8(3) . . . . ?
O1 Mn1 N5 C24 110.9(3) . . . . ?
O33 Mn1 N5 C20 -173.0(2) . . . . ?
O3 Mn1 N5 C20 102.6(3) 4_565 . . . ?
N4 Mn1 N5 C20 1.3(2) . . . . ?
O2 Mn1 N5 C20 -53.2(3) . . . . ?
O1 Mn1 N5 C20 -80.1(3) . . . . ?
O17 Mn3 N9 C39 127.5(3) . . . . ?
O5 Mn3 N9 C39 -104.6(4) . . . . ?
O11 Mn3 N9 C39 -31.7(3) . . . . ?
O9 Mn3 N9 C39 53.3(3) . . . . ?
N10 Mn3 N9 C39 -171.8(4) . . . . ?
O17 Mn3 N9 C43 -50.1(4) . . . . ?
O5 Mn3 N9 C43 77.8(4) . . . . ?
O11 Mn3 N9 C43 150.7(3) . . . . ?
O9 Mn3 N9 C43 -124.3(3) . . . . ?
N10 Mn3 N9 C43 10.6(3) . . . . ?
O17 Mn3 N10 C48 -41.5(4) . . . . ?
O5 Mn3 N10 C48 42.5(4) . . . . ?
O11 Mn3 N10 C48 119.9(4) . . . . ?
O9 Mn3 N10 C48 -113.7(4) . . . . ?
N9 Mn3 N10 C48 -176.0(4) . . . . ?
O17 Mn3 N10 C44 117.2(3) . . . . ?
O5 Mn3 N10 C44 -158.7(3) . . . . ?
O11 Mn3 N10 C44 -81.4(4) . . . . ?
O9 Mn3 N10 C44 45.0(4) . . . . ?
N9 Mn3 N10 C44 -17.3(3) . . . . ?
O20 Mn5 N14 C77 145.7(8) . . . . ?
O28 Mn5 N14 C77 -89.5(3) 2_554 . . . ?
N15 Mn5 N14 C77 -179.8(3) . . . . ?
O25 Mn5 N14 C77 25.8(3) 3_584 . . . ?
O26 Mn5 N14 C77 80.8(3) 3_584 . . . ?
O20 Mn5 N14 C81 -29.3(10) . . . . ?
O28 Mn5 N14 C81 95.5(3) 2_554 . . . ?
N15 Mn5 N14 C81 5.2(2) . . . . ?
O25 Mn5 N14 C81 -149.2(3) 3_584 . . . ?
O26 Mn5 N14 C81 -94.2(2) 3_584 . . . ?
O20 Mn5 N15 C86 -13.4(3) . . . . ?
O28 Mn5 N15 C86 72.0(3) 2_554 . . . ?
O25 Mn5 N15 C86 -137.8(3) 3_584 . . . ?
N14 Mn5 N15 C86 170.6(3) . . . . ?
O26 Mn5 N15 C86 -104.5(3) 3_584 . . . ?
O20 Mn5 N15 C82 175.6(2) . . . . ?
O28 Mn5 N15 C82 -99.0(3) 2_554 . . . ?
O25 Mn5 N15 C82 51.2(3) 3_584 . . . ?
N14 Mn5 N15 C82 -0.4(2) . . . . ?
O26 Mn5 N15 C82 84.5(3) 3_584 . . . ?
Mn1 O1 C1 O2 15.9(3) . . . . ?
Mn1 O1 C1 C2 -157.8(3) . . . . ?
Mn2 O2 C1 O1 114.1(6) . . . . ?
Mn1 O2 C1 O1 -16.9(3) . . . . ?
Mn2 O2 C1 C2 -72.0(7) . . . . ?
Mn1 O2 C1 C2 156.9(3) . . . . ?
O1 C1 C2 C7 160.9(3) . . . . ?
O2 C1 C2 C7 -13.1(5) . . . . ?
O1 C1 C2 C3 -16.7(5) . . . . ?
O2 C1 C2 C3 169.4(3) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 176.9(3) . . . . ?
C2 C3 C4 C6 -4.2(6) . . . . ?
C7 C5 C6 C4 -2.8(6) . . . . ?
C7 C5 C6 N1 -178.5(4) . . . . ?
C3 C4 C6 C5 5.9(6) . . . . ?
C3 C4 C6 N1 -178.7(4) . . . . ?
C8 N1 C6 C5 -168.5(4) . . . . ?
C8 N1 C6 C4 16.0(6) . . . . ?
C6 C5 C7 C2 -2.2(6) . . . . ?
C3 C2 C7 C5 3.9(5) . . . . ?
C1 C2 C7 C5 -173.7(3) . . . . ?
C6 N1 C8 C9 27.8(6) . . . . ?
C6 N1 C8 C13 -150.6(4) . . . . ?
N1 C8 C9 C10 -168.4(3) . . . . ?
C13 C8 C9 C10 10.1(5) . . . . ?
N1 C8 C9 N3 18.8(5) . . . . ?
C13 C8 C9 N3 -162.7(3) . . . . ?
O6 N3 C9 C10 -140.7(4) . . . . ?
O34 N3 C9 C10 37.8(5) . . . . ?
O6 N3 C9 C8 32.7(5) . . . . ?
O34 N3 C9 C8 -148.8(4) . . . . ?
C8 C9 C10 C11 -4.7(5) . . . . ?
N3 C9 C10 C11 168.4(3) . . . . ?
C9 C10 C11 C12 -3.5(5) . . . . ?
C9 C10 C11 C16 177.1(3) . . . . ?
C10 C11 C12 C13 5.3(5) . . . . ?
C16 C11 C12 C13 -175.2(3) . . . . ?
C11 C12 C13 C8 0.8(6) . . . . ?
C11 C12 C13 N2 -176.3(3) . . . . ?
N1 C8 C13 C12 170.4(3) . . . . ?
C9 C8 C13 C12 -8.1(5) . . . . ?
N1 C8 C13 N2 -12.7(5) . . . . ?
C9 C8 C13 N2 168.8(3) . . . . ?
O7 N2 C13 C12 -8.6(6) . . . . ?
O8 N2 C13 C12 167.9(3) . . . . ?
O7 N2 C13 C8 174.3(4) . . . . ?
O8 N2 C13 C8 -9.2(6) . . . . ?
C19 N4 C15 C14 -0.8(6) . . . . ?
Mn1 N4 C15 C14 168.1(3) . . . . ?
C17 C14 C15 N4 -0.7(7) . . . . ?
Mn1 O3 C16 O4 -6.0(4) 4_566 . . . ?
Mn1 O3 C16 C11 176.5(2) 4_566 . . . ?
Mn2 O4 C16 O3 81.3(5) 2_646 . . . ?
Mn2 O4 C16 C11 -101.2(4) 2_646 . . . ?
C12 C11 C16 O3 169.0(3) . . . . ?
C10 C11 C16 O3 -11.6(5) . . . . ?
C12 C11 C16 O4 -8.7(5) . . . . ?
C10 C11 C16 O4 170.8(3) . . . . ?
C15 C14 C17 C18 1.7(7) . . . . ?
C14 C17 C18 C19 -1.2(6) . . . . ?
C15 N4 C19 C18 1.4(5) . . . . ?
Mn1 N4 C19 C18 -168.5(3) . . . . ?
C15 N4 C19 C20 -176.2(3) . . . . ?
Mn1 N4 C19 C20 13.9(4) . . . . ?
C17 C18 C19 N4 -0.4(6) . . . . ?
C17 C18 C19 C20 177.0(3) . . . . ?
C24 N5 C20 C21 -3.0(5) . . . . ?
Mn1 N5 C20 C21 -172.6(3) . . . . ?
C24 N5 C20 C19 174.9(3) . . . . ?
Mn1 N5 C20 C19 5.3(4) . . . . ?
N4 C19 C20 N5 -12.9(5) . . . . ?
C18 C19 C20 N5 169.6(3) . . . . ?
N4 C19 C20 C21 165.0(4) . . . . ?
C18 C19 C20 C21 -12.5(6) . . . . ?
N5 C20 C21 C22 2.6(6) . . . . ?
C19 C20 C21 C22 -175.1(4) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C21 C22 C23 C24 -2.1(8) . . . . ?
C20 N5 C24 C23 0.8(6) . . . . ?
Mn1 N5 C24 C23 169.7(3) . . . . ?
C22 C23 C24 N5 1.8(7) . . . . ?
Mn1 O33 C25 O10 -31.8(5) . . . . ?
Mn1 O33 C25 C26 147.8(2) . . . . ?
Mn2 O10 C25 O33 14.4(6) . . . . ?
Mn2 O10 C25 C26 -165.1(2) . . . . ?
O33 C25 C26 C27 164.3(3) . . . . ?
O10 C25 C26 C27 -16.1(5) . . . . ?
O33 C25 C26 C31 -15.0(5) . . . . ?
O10 C25 C26 C31 164.6(3) . . . . ?
C31 C26 C27 C28 -0.2(5) . . . . ?
C25 C26 C27 C28 -179.5(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C27 C28 C29 N6 176.5(3) . . . . ?
C32 N6 C29 C30 -50.3(5) . . . . ?
C32 N6 C29 C28 132.7(4) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
N6 C29 C30 C31 -176.2(3) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C27 C26 C31 C30 0.4(5) . . . . ?
C25 C26 C31 C30 179.7(3) . . . . ?
C29 N6 C32 C37 -32.4(5) . . . . ?
C29 N6 C32 C33 147.7(3) . . . . ?
N6 C32 C33 C34 -176.6(3) . . . . ?
C37 C32 C33 C34 3.5(5) . . . . ?
N6 C32 C33 N7 2.2(5) . . . . ?
C37 C32 C33 N7 -177.7(3) . . . . ?
O16 N7 C33 C34 22.4(6) . . . . ?
O15 N7 C33 C34 -157.0(4) . . . . ?
O16 N7 C33 C32 -156.5(4) . . . . ?
O15 N7 C33 C32 24.2(5) . . . . ?
C32 C33 C34 C35 -3.3(6) . . . . ?
N7 C33 C34 C35 177.9(4) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C33 C34 C35 C38 179.4(4) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C38 C35 C36 C37 -177.9(4) . . . . ?
C35 C36 C37 C32 0.3(6) . . . . ?
C35 C36 C37 N8 -174.1(4) . . . . ?
N6 C32 C37 C36 178.1(4) . . . . ?
C33 C32 C37 C36 -2.0(5) . . . . ?
N6 C32 C37 N8 -7.7(6) . . . . ?
C33 C32 C37 N8 172.2(3) . . . . ?
O13 N8 C37 C36 -58.8(5) . . . . ?
O14 N8 C37 C36 118.3(4) . . . . ?
O13 N8 C37 C32 126.6(4) . . . . ?
O14 N8 C37 C32 -56.4(5) . . . . ?
Mn3 O11 C38 O12 -11.3(7) . . . . ?
Mn3 O11 C38 C35 166.5(3) . . . . ?
C34 C35 C38 O12 -8.2(6) . . . . ?
C36 C35 C38 O12 169.9(4) . . . . ?
C34 C35 C38 O11 173.7(4) . . . . ?
C36 C35 C38 O11 -8.2(6) . . . . ?
C43 N9 C39 C40 -0.5(7) . . . . ?
Mn3 N9 C39 C40 -178.1(4) . . . . ?
N9 C39 C40 C41 -0.1(9) . . . . ?
C39 C40 C41 C42 1.4(10) . . . . ?
C40 C41 C42 C43 -2.2(11) . . . . ?
C39 N9 C43 C42 -0.3(7) . . . . ?
Mn3 N9 C43 C42 177.4(4) . . . . ?
C39 N9 C43 C44 178.6(4) . . . . ?
Mn3 N9 C43 C44 -3.7(5) . . . . ?
C41 C42 C43 N9 1.6(9) . . . . ?
C41 C42 C43 C44 -177.2(6) . . . . ?
C48 N10 C44 C45 1.4(7) . . . . ?
Mn3 N10 C44 C45 -158.5(4) . . . . ?
C48 N10 C44 C43 -178.6(4) . . . . ?
Mn3 N10 C44 C43 21.5(5) . . . . ?
N9 C43 C44 N10 -12.0(6) . . . . ?
C42 C43 C44 N10 166.9(5) . . . . ?
N9 C43 C44 C45 167.9(4) . . . . ?
C42 C43 C44 C45 -13.2(7) . . . . ?
N10 C44 C45 C46 0.2(8) . . . . ?
C43 C44 C45 C46 -179.7(5) . . . . ?
C44 C45 C46 C47 -2.9(9) . . . . ?
C45 C46 C47 C48 3.8(9) . . . . ?
C44 N10 C48 C47 -0.4(7) . . . . ?
Mn3 N10 C48 C47 158.3(4) . . . . ?
C46 C47 C48 N10 -2.2(8) . . . . ?
Mn3 O17 C49 O18 -20.1(6) . . . . ?
Mn3 O17 C49 C50 159.3(3) . . . . ?
O18 C49 C50 C51 14.4(6) . . . . ?
O17 C49 C50 C51 -165.1(4) . . . . ?
O18 C49 C50 C55 -166.7(4) . . . . ?
O17 C49 C50 C55 13.8(6) . . . . ?
C55 C50 C51 C52 -0.6(6) . . . . ?
C49 C50 C51 C52 178.3(4) . . . . ?
C50 C51 C52 C53 3.4(6) . . . . ?
C50 C51 C52 N12 -176.4(4) . . . . ?
O22 N12 C52 C51 -26.3(6) . . . . ?
O21 N12 C52 C51 153.4(4) . . . . ?
O22 N12 C52 C53 153.9(4) . . . . ?
O21 N12 C52 C53 -26.4(5) . . . . ?
C56 N13 C53 C54 34.0(5) . . . . ?
C56 N13 C53 C52 -146.0(4) . . . . ?
C51 C52 C53 N13 176.8(3) . . . . ?
N12 C52 C53 N13 -3.4(6) . . . . ?
C51 C52 C53 C54 -3.2(5) . . . . ?
N12 C52 C53 C54 176.6(3) . . . . ?
N13 C53 C54 C55 -179.4(4) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
N13 C53 C54 N11 5.1(5) . . . . ?
C52 C53 C54 N11 -174.9(3) . . . . ?
O24 N11 C54 C55 59.6(5) . . . . ?
O23 N11 C54 C55 -118.9(4) . . . . ?
O24 N11 C54 C53 -124.5(4) . . . . ?
O23 N11 C54 C53 57.0(5) . . . . ?
C53 C54 C55 C50 2.0(6) . . . . ?
N11 C54 C55 C50 177.6(3) . . . . ?
C51 C50 C55 C54 -1.9(6) . . . . ?
C49 C50 C55 C54 179.1(3) . . . . ?
C53 N13 C56 C61 45.7(5) . . . . ?
C53 N13 C56 C57 -136.8(3) . . . . ?
C61 C56 C57 C58 1.8(5) . . . . ?
N13 C56 C57 C58 -175.7(3) . . . . ?
C56 C57 C58 C59 -0.8(5) . . . . ?
C57 C58 C59 C60 -0.5(5) . . . . ?
C57 C58 C59 C62 178.5(3) . . . . ?
C58 C59 C60 C61 0.9(5) . . . . ?
C62 C59 C60 C61 -178.1(3) . . . . ?
C59 C60 C61 C56 0.1(5) . . . . ?
C57 C56 C61 C60 -1.5(5) . . . . ?
N13 C56 C61 C60 175.9(3) . . . . ?
Mn4 O19 C62 O20 -8.7(6) . . . . ?
Mn4 O19 C62 C59 171.6(2) . . . . ?
Mn5 O20 C62 O19 26.3(5) . . . . ?
Mn5 O20 C62 C59 -154.0(2) . . . . ?
C58 C59 C62 O19 17.0(5) . . . . ?
C60 C59 C62 O19 -164.1(3) . . . . ?
C58 C59 C62 O20 -162.7(3) . . . . ?
C60 C59 C62 O20 16.2(5) . . . . ?
Mn5 O26 C63 O25 16.4(3) 3_584 . . . ?
Mn5 O26 C63 C64 -155.8(3) 3_584 . . . ?
Mn4 O25 C63 O26 111.2(4) . . . . ?
Mn5 O25 C63 O26 -18.2(4) 3_584 . . . ?
Mn4 O25 C63 C64 -76.4(5) . . . . ?
Mn5 O25 C63 C64 154.2(3) 3_584 . . . ?
O26 C63 C64 C65 163.2(4) . . . . ?
O25 C63 C64 C65 -9.1(5) . . . . ?
O26 C63 C64 C69 -14.1(5) . . . . ?
O25 C63 C64 C69 173.5(3) . . . . ?
C69 C64 C65 C66 4.3(6) . . . . ?
C63 C64 C65 C66 -173.1(3) . . . . ?
C64 C65 C66 C67 -2.5(6) . . . . ?
C65 C66 C67 C68 -2.6(6) . . . . ?
C65 C66 C67 N16 -178.2(4) . . . . ?
C70 N16 C67 C68 16.8(6) . . . . ?
C70 N16 C67 C66 -167.8(4) . . . . ?
C66 C67 C68 C69 5.8(6) . . . . ?
N16 C67 C68 C69 -178.9(4) . . . . ?
C67 C68 C69 C64 -4.0(6) . . . . ?
C65 C64 C69 C68 -1.1(5) . . . . ?
C63 C64 C69 C68 176.3(3) . . . . ?
C67 N16 C70 C71 -148.5(4) . . . . ?
C67 N16 C70 C75 31.7(6) . . . . ?
N16 C70 C71 C72 173.0(3) . . . . ?
C75 C70 C71 C72 -7.1(5) . . . . ?
N16 C70 C71 N18 -9.3(6) . . . . ?
C75 C70 C71 N18 170.6(3) . . . . ?
O29 N18 C71 C72 -14.6(6) . . . . ?
O30 N18 C71 C72 162.9(4) . . . . ?
O29 N18 C71 C70 167.5(5) . . . . ?
O30 N18 C71 C70 -15.0(6) . . . . ?
C70 C71 C72 C73 0.9(6) . . . . ?
N18 C71 C72 C73 -177.0(3) . . . . ?
C71 C72 C73 C74 4.6(5) . . . . ?
C71 C72 C73 C76 -177.3(3) . . . . ?
C72 C73 C74 C75 -3.2(5) . . . . ?
C76 C73 C74 C75 178.7(3) . . . . ?
C73 C74 C75 C70 -3.7(5) . . . . ?
C73 C74 C75 N17 169.3(3) . . . . ?
N16 C70 C75 C74 -171.6(3) . . . . ?
C71 C70 C75 C74 8.5(5) . . . . ?
N16 C70 C75 N17 15.7(6) . . . . ?
C71 C70 C75 N17 -164.2(3) . . . . ?
O31 N17 C75 C74 -141.0(4) . . . . ?
O32 N17 C75 C74 37.4(5) . . . . ?
O31 N17 C75 C70 32.2(5) . . . . ?
O32 N17 C75 C70 -149.4(4) . . . . ?
Mn5 O28 C76 O27 -6.1(4) 2_544 . . . ?
Mn5 O28 C76 C73 176.8(2) 2_544 . . . ?
Mn4 O27 C76 O28 70.8(5) 2_544 . . . ?
Mn4 O27 C76 C73 -112.0(3) 2_544 . . . ?
C72 C73 C76 O28 167.2(3) . . . . ?
C74 C73 C76 O28 -14.8(5) . . . . ?
C72 C73 C76 O27 -10.2(5) . . . . ?
C74 C73 C76 O27 167.9(3) . . . . ?
C81 N14 C77 C78 1.0(6) . . . . ?
Mn5 N14 C77 C78 -174.0(3) . . . . ?
N14 C77 C78 C79 1.4(7) . . . . ?
C77 C78 C79 C80 -2.1(7) . . . . ?
C78 C79 C80 C81 0.7(6) . . . . ?
C77 N14 C81 C80 -2.5(5) . . . . ?
Mn5 N14 C81 C80 172.9(3) . . . . ?
C77 N14 C81 C82 175.8(3) . . . . ?
Mn5 N14 C81 C82 -8.9(4) . . . . ?
C79 C80 C81 N14 1.7(6) . . . . ?
C79 C80 C81 C82 -176.5(4) . . . . ?
C86 N15 C82 C83 1.2(5) . . . . ?
Mn5 N15 C82 C83 172.5(3) . . . . ?
C86 N15 C82 C81 -175.4(3) . . . . ?
Mn5 N15 C82 C81 -4.0(4) . . . . ?
N14 C81 C82 N15 8.5(5) . . . . ?
C80 C81 C82 N15 -173.3(3) . . . . ?
N14 C81 C82 C83 -168.0(3) . . . . ?
C80 C81 C82 C83 10.3(6) . . . . ?
N15 C82 C83 C84 -0.9(6) . . . . ?
C81 C82 C83 C84 175.4(4) . . . . ?
C82 C83 C84 C85 -1.0(7) . . . . ?
C83 C84 C85 C86 2.6(7) . . . . ?
C82 N15 C86 C85 0.5(6) . . . . ?
Mn5 N15 C86 C85 -170.4(3) . . . . ?
C84 C85 C86 N15 -2.5(7) . . . . ?
