#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111236.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111236
loop_
_publ_author_name
'Aromí, Guillem'
'Bell, Aidan'
'Teat, Simon J.'
'Whittaker, A. Gavin'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthesis and studies of a tetradecanuclear manganese(ii)/(iii) cage
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1896
_journal_page_last               1897
_journal_paper_doi               10.1039/b205157p
_journal_year                    2002
_chemical_formula_sum            'C217 H194.5 Mn14 N55.5 O41'
_chemical_formula_weight         5004.94
_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                74.856(2)
_cell_angle_beta                 77.870(2)
_cell_angle_gamma                69.345(2)
_cell_formula_units_Z            2
_cell_length_a                   20.9499(18)
_cell_length_b                   22.6189(19)
_cell_length_c                   27.567(2)
_cell_measurement_reflns_used    33433
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.21
_cell_volume                     11697.8(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6872
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            74037
_diffrn_reflns_theta_full        22.44
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             5126
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3225
_refine_ls_number_reflns         33472
_refine_ls_number_restraints     1668
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0625
_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)+(0.0835P)²+48.5107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                23416
_reflns_number_total             33472
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b205157psup1.cif
_cod_data_source_block           ga10b
_cod_original_cell_volume        11697.7(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C217 H194.50 Mn14 N55.50 O41'
_cod_database_code               7111236
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.49919(4) 0.06527(4) -0.02175(3) 0.0243(2) Uani 1 1 d . . .
Mn2 Mn 0.64728(4) -0.04215(4) -0.00801(3) 0.0270(2) Uani 1 1 d . . .
Mn3 Mn 0.50871(4) 0.03356(4) 0.09718(3) 0.0265(2) Uani 1 1 d . . .
Mn4 Mn 0.51869(5) 0.16695(4) 0.11784(3) 0.0302(2) Uani 1 1 d . . .
Mn5 Mn 0.63407(5) -0.04884(5) 0.19202(3) 0.0316(2) Uani 1 1 d . . .
Mn6 Mn 0.67853(4) 0.02982(4) 0.08454(3) 0.0285(2) Uani 1 1 d . A .
Mn7 Mn 0.81026(4) -0.03420(4) 0.00526(3) 0.0292(2) Uani 1 1 d . . .
O1 O 0.54237(18) -0.00526(17) 0.02808(13) 0.0238(8) Uani 1 1 d . . .
O2 O 0.70096(19) 0.01305(18) 0.00611(14) 0.0267(9) Uani 1 1 d . A .
O3 O 0.60727(19) -0.02537(18) 0.11732(14) 0.0269(9) Uani 1 1 d . A .
O11 O 0.59657(19) 0.02566(18) -0.06789(14) 0.0281(9) Uani 1 1 d . . .
N11 N 0.5705(3) 0.0120(2) -0.14024(18) 0.0309(12) Uani 1 1 d . . .
C11 C 0.6075(3) 0.0315(3) -0.1171(2) 0.0282(14) Uani 1 1 d . . .
N12 N 0.5951(3) 0.0254(3) -0.19057(19) 0.0370(13) Uani 1 1 d . . .
H12 H 0.5794 0.0175 -0.2147 0.044 Uiso 1 1 calc R . .
C12 C 0.6554(3) 0.0569(3) -0.1531(2) 0.0332(15) Uani 1 1 d . . .
H12A H 0.6875 0.0738 -0.1465 0.040 Uiso 1 1 calc R . .
C13 C 0.6457(3) 0.0519(3) -0.1991(2) 0.0363(15) Uani 1 1 d . . .
C14 C 0.6776(4) 0.0725(4) -0.2509(3) 0.0471(18) Uani 1 1 d . . .
C15 C 0.7049(4) 0.1232(4) -0.2606(3) 0.058(2) Uani 1 1 d . . .
H15 H 0.7047 0.1427 -0.2340 0.070 Uiso 1 1 calc R . .
C16 C 0.7325(5) 0.1447(5) -0.3101(4) 0.083(3) Uani 1 1 d . . .
H16 H 0.7505 0.1797 -0.3173 0.100 Uiso 1 1 calc R . .
C17 C 0.7337(6) 0.1155(6) -0.3483(4) 0.099(4) Uani 1 1 d . . .
H17 H 0.7522 0.1309 -0.3819 0.119 Uiso 1 1 calc R . .
C18 C 0.7086(5) 0.0640(5) -0.3389(3) 0.084(3) Uani 1 1 d . . .
H18 H 0.7105 0.0435 -0.3654 0.101 Uiso 1 1 calc R . .
C19 C 0.6804(4) 0.0429(4) -0.2896(3) 0.061(2) Uani 1 1 d . . .
H19 H 0.6629 0.0076 -0.2825 0.073 Uiso 1 1 calc R . .
O21 O 0.43488(19) 0.10503(17) 0.04662(14) 0.0271(9) Uani 1 1 d . . .
N21 N 0.4334(2) 0.1964(2) 0.07266(19) 0.0302(12) Uani 1 1 d . . .
C21 C 0.4089(3) 0.1681(3) 0.0466(2) 0.0289(14) Uani 1 1 d . . .
C22 C 0.3516(3) 0.2134(3) 0.0239(2) 0.0299(14) Uani 1 1 d . A .
H22 H 0.3255 0.2060 0.0031 0.036 Uiso 1 1 calc R . .
N22 N 0.3909(3) 0.2592(2) 0.06667(19) 0.0334(12) Uani 1 1 d . . .
H22A H 0.3956 0.2887 0.0799 0.040 Uiso 1 1 calc R A .
C23 C 0.3412(3) 0.2706(3) 0.0383(2) 0.0295(14) Uani 1 1 d . A .
C24 C 0.2871(3) 0.3334(3) 0.0285(2) 0.0378(16) Uani 1 1 d . . .
C25 C 0.2719(4) 0.3782(3) 0.0584(3) 0.0447(17) Uani 1 1 d U . .
H25 H 0.2962 0.3684 0.0865 0.054 Uiso 1 1 calc R . .
C26 C 0.2214(4) 0.4373(4) 0.0478(3) 0.063(2) Uani 1 1 d U . .
H26 H 0.2116 0.4680 0.0683 0.076 Uiso 1 1 calc R A .
C27 C 0.1856(5) 0.4517(4) 0.0077(4) 0.087(3) Uani 1 1 d U . .
H27 H 0.1513 0.4925 0.0003 0.104 Uiso 1 1 calc R . .
C28 C 0.1997(6) 0.4067(4) -0.0219(4) 0.094(3) Uani 1 1 d U . .
H28 H 0.1749 0.4164 -0.0496 0.113 Uiso 1 1 calc R A .
C29 C 0.2497(5) 0.3476(4) -0.0110(4) 0.080(3) Uani 1 1 d U . .
H29 H 0.2584 0.3165 -0.0310 0.096 Uiso 1 1 calc R . .
O31 O 0.5808(2) 0.10753(19) 0.06240(14) 0.0290(9) Uani 1 1 d . A .
N31 N 0.5501(2) 0.1285(2) -0.01867(17) 0.0269(11) Uani 1 1 d . . .
C31 C 0.5870(3) 0.1350(3) 0.0133(2) 0.0263(13) Uani 1 1 d . . .
N32 N 0.5709(3) 0.1609(2) -0.06533(18) 0.0337(12) Uani 1 1 d . . .
H32 H 0.5538 0.1655 -0.0932 0.040 Uiso 1 1 calc R A .
C32 C 0.6308(3) 0.1704(3) -0.0140(2) 0.0320(14) Uani 1 1 d . A .
H32A H 0.6617 0.1820 -0.0003 0.038 Uiso 1 1 calc R . .
C33 C 0.6210(3) 0.1851(3) -0.0634(2) 0.0334(15) Uani 1 1 d . A .
C34 C 0.6547(4) 0.2173(3) -0.1100(2) 0.0407(17) Uani 1 1 d . . .
C35 C 0.7177(5) 0.2215(4) -0.1109(3) 0.071(3) Uani 1 1 d . . .
H35 H 0.7388 0.2062 -0.0807 0.086 Uiso 1 1 calc R . .
C36 C 0.7523(6) 0.2482(5) -0.1556(4) 0.098(4) Uani 1 1 d . . .
H36 H 0.7972 0.2494 -0.1558 0.118 Uiso 1 1 calc R A .
C37 C 0.7224(7) 0.2721(5) -0.1983(4) 0.089(3) Uani 1 1 d . . .
H37 H 0.7456 0.2914 -0.2283 0.107 Uiso 1 1 calc R . .
C38 C 0.6592(7) 0.2686(4) -0.1985(3) 0.084(3) Uani 1 1 d . . .
H38 H 0.6388 0.2839 -0.2290 0.101 Uiso 1 1 calc R A .
C39 C 0.6243(5) 0.2426(4) -0.1540(3) 0.069(3) Uani 1 1 d . . .
H39 H 0.5791 0.2422 -0.1538 0.083 Uiso 1 1 calc R . .
O41 O 0.4897(2) 0.08561(19) 0.15638(14) 0.0308(9) Uani 1 1 d . A .
N41 N 0.5333(3) 0.0065(3) 0.22520(18) 0.0383(13) Uani 1 1 d . A .
C41 C 0.4849(3) 0.0596(3) 0.2064(2) 0.0340(15) Uani 1 1 d . . .
N42 N 0.5101(3) -0.0080(3) 0.27582(19) 0.0457(15) Uani 1 1 d . . .
H42 H 0.5328 -0.0406 0.2977 0.055 Uiso 1 1 calc R A .
C42 C 0.4303(3) 0.0783(3) 0.2440(2) 0.0391(16) Uani 1 1 d . A .
H42A H 0.3896 0.1142 0.2403 0.047 Uiso 1 1 calc R . .
C43 C 0.4482(3) 0.0337(3) 0.2879(2) 0.0415(16) Uani 1 1 d . A .
C44 C 0.4122(4) 0.0282(4) 0.3401(3) 0.0489(19) Uani 1 1 d . . .
C45 C 0.3498(4) 0.0745(4) 0.3515(3) 0.059(2) Uani 1 1 d . A .
H45 H 0.3302 0.1091 0.3254 0.070 Uiso 1 1 calc R . .
C46 C 0.3164(4) 0.0702(4) 0.4003(3) 0.070(3) Uani 1 1 d . . .
H46 H 0.2739 0.1020 0.4078 0.084 Uiso 1 1 calc R A .
C47 C 0.3447(4) 0.0197(4) 0.4385(3) 0.064(2) Uani 1 1 d . A .
H47 H 0.3218 0.0173 0.4723 0.077 Uiso 1 1 calc R . .
C48 C 0.4059(4) -0.0270(4) 0.4277(3) 0.062(2) Uani 1 1 d . . .
H48 H 0.4249 -0.0620 0.4538 0.074 Uiso 1 1 calc R A .
C49 C 0.4397(4) -0.0228(4) 0.3787(3) 0.055(2) Uani 1 1 d . A .
H49 H 0.4819 -0.0550 0.3713 0.066 Uiso 1 1 calc R . .
O51 O 0.6671(4) 0.0384(4) 0.1620(3) 0.0328(16) Uani 0.70 1 d PDU A 1
N51 N 0.6000(5) 0.1436(6) 0.1679(4) 0.0359(19) Uani 0.70 1 d PDU A 1
C51 C 0.6450(5) 0.0857(5) 0.1854(4) 0.0385(18) Uani 0.70 1 d PDU A 1
N52 N 0.5902(5) 0.1799(5) 0.2036(4) 0.046(2) Uani 0.70 1 d PDU A 1
H52 H 0.5627 0.2200 0.2019 0.056 Uiso 0.70 1 calc PR A 1
C52 C 0.6644(4) 0.0851(5) 0.2320(3) 0.045(2) Uani 0.70 1 d PDU A 1
H52A H 0.6953 0.0505 0.2520 0.054 Uiso 0.70 1 calc PR A 1
C53 C 0.6286(4) 0.1457(5) 0.2418(3) 0.0460(19) Uani 0.70 1 d PDU A 1
C54 C 0.6269(5) 0.1739(5) 0.2848(4) 0.061(2) Uani 0.70 1 d PDU A 1
C55 C 0.5800(6) 0.2326(5) 0.2910(4) 0.067(2) Uani 0.70 1 d PDU A 1
H55 H 0.5490 0.2564 0.2668 0.081 Uiso 0.70 1 calc PR A 1
C56 C 0.5781(7) 0.2568(6) 0.3327(4) 0.086(3) Uani 0.70 1 d PDU A 1
H56 H 0.5457 0.2972 0.3377 0.103 Uiso 0.70 1 calc PR A 1
C57 C 0.6249(6) 0.2205(6) 0.3677(5) 0.095(3) Uani 0.70 1 d PDU A 1
H57 H 0.6244 0.2372 0.3961 0.114 Uiso 0.70 1 calc PR A 1
C58 C 0.6713(7) 0.1616(7) 0.3619(5) 0.099(4) Uani 0.70 1 d PDU A 1
H58 H 0.7018 0.1370 0.3861 0.118 Uiso 0.70 1 calc PR A 1
C59 C 0.6723(6) 0.1391(6) 0.3201(4) 0.083(3) Uani 0.70 1 d PDU A 1
H59 H 0.7049 0.0988 0.3151 0.100 Uiso 0.70 1 calc PR A 1
O51' O 0.6556(10) 0.0363(9) 0.1664(7) 0.031(3) Uani 0.30 1 d PDU A 2
N51' N 0.5927(12) 0.1407(12) 0.1718(9) 0.033(3) Uani 0.30 1 d PDU A 2
C51' C 0.6470(11) 0.0873(10) 0.1860(6) 0.038(3) Uani 0.30 1 d PDU A 2
N52' N 0.5933(12) 0.1873(11) 0.1959(8) 0.045(3) Uani 0.30 1 d PDU A 2
H52' H 0.5634 0.2264 0.1926 0.054 Uiso 0.30 1 calc PR A 2
C52' C 0.6801(10) 0.1028(9) 0.2192(7) 0.041(3) Uani 0.30 1 d PDU A 2
H52B H 0.7195 0.0746 0.2346 0.049 Uiso 0.30 1 calc PR A 2
C53' C 0.6453(9) 0.1662(9) 0.2253(5) 0.047(3) Uani 0.30 1 d PDU A 2
C54' C 0.6534(9) 0.2098(9) 0.2543(5) 0.062(3) Uani 0.30 1 d PDU A 2
C55' C 0.5999(11) 0.2630(10) 0.2653(7) 0.072(4) Uani 0.30 1 d PDU A 2
H55' H 0.5569 0.2716 0.2543 0.086 Uiso 0.30 1 calc PR A 2
C56' C 0.6058(13) 0.3044(11) 0.2917(8) 0.081(4) Uani 0.30 1 d PDU A 2
H56' H 0.5678 0.3407 0.2987 0.098 Uiso 0.30 1 calc PR A 2
C57' C 0.6695(12) 0.2915(11) 0.3081(7) 0.084(5) Uani 0.30 1 d PDU A 2
H57' H 0.6755 0.3190 0.3265 0.100 Uiso 0.30 1 calc PR A 2
C58' C 0.7233(12) 0.2381(11) 0.2968(8) 0.082(5) Uani 0.30 1 d PDU A 2
H58' H 0.7666 0.2292 0.3075 0.098 Uiso 0.30 1 calc PR A 2
C59' C 0.7158(11) 0.1976(10) 0.2707(7) 0.069(4) Uani 0.30 1 d PDU A 2
H59' H 0.7535 0.1611 0.2638 0.083 Uiso 0.30 1 calc PR A 2
O61 O 0.7679(2) -0.05409(19) 0.08602(15) 0.0343(10) Uani 1 1 d . A .
N61 N 0.7389(3) -0.1059(2) 0.16796(18) 0.0336(12) Uani 1 1 d . A .
C61 C 0.7841(3) -0.1018(3) 0.1254(2) 0.0313(14) Uani 1 1 d . . .
N62 N 0.7717(3) -0.1611(3) 0.19988(19) 0.0371(13) Uani 1 1 d . . .
H62 H 0.7533 -0.1756 0.2304 0.045 Uiso 1 1 calc R A .
C62 C 0.8448(3) -0.1538(3) 0.1307(2) 0.0357(15) Uani 1 1 d . A .
H62A H 0.8844 -0.1621 0.1062 0.043 Uiso 1 1 calc R . .
C63 C 0.8358(3) -0.1906(3) 0.1787(2) 0.0341(15) Uani 1 1 d . A .
C64 C 0.8803(3) -0.2513(3) 0.2059(2) 0.0375(16) Uani 1 1 d . . .
C65 C 0.8543(4) -0.2886(3) 0.2481(2) 0.0461(18) Uani 1 1 d . A .
H65 H 0.8066 -0.2751 0.2604 0.055 Uiso 1 1 calc R . .
C66 C 0.8975(4) -0.3457(3) 0.2727(3) 0.0481(18) Uani 1 1 d . . .
H66 H 0.8792 -0.3712 0.3016 0.058 Uiso 1 1 calc R A .
C67 C 0.9654(4) -0.3654(4) 0.2560(3) 0.0512(19) Uani 1 1 d . A .
H67 H 0.9946 -0.4045 0.2731 0.061 Uiso 1 1 calc R . .
C68 C 0.9925(4) -0.3284(4) 0.2137(3) 0.061(2) Uani 1 1 d . . .
H68 H 1.0403 -0.3421 0.2019 0.074 Uiso 1 1 calc R A .
C69 C 0.9496(4) -0.2717(4) 0.1888(3) 0.056(2) Uani 1 1 d . A .
H69 H 0.9681 -0.2465 0.1598 0.067 Uiso 1 1 calc R . .
O71 O 0.8344(2) 0.0513(2) 0.01149(17) 0.0412(11) Uani 1 1 d . A .
N71 N 0.7401(3) 0.0970(3) 0.06656(19) 0.0361(13) Uani 1 1 d . . .
C71 C 0.7978(3) 0.0994(3) 0.0349(2) 0.0375(16) Uani 1 1 d . A .
N72 N 0.7176(3) 0.1531(3) 0.0844(2) 0.0441(14) Uani 1 1 d . A .
H72 H 0.6814 0.1631 0.1073 0.053 Uiso 1 1 calc R . .
C72 C 0.8091(4) 0.1577(4) 0.0312(3) 0.058(2) Uani 1 1 d . . .
H72A H 0.8457 0.1718 0.0108 0.070 Uiso 1 1 calc R A .
C73 C 0.7571(4) 0.1906(4) 0.0629(3) 0.060(2) Uani 1 1 d . A .
C74 C 0.7415(5) 0.2540(6) 0.0750(5) 0.107(3) Uani 1 1 d U . .
C75 C 0.7660(6) 0.3014(6) 0.0422(6) 0.118(3) Uani 1 1 d U A .
H75 H 0.7946 0.2916 0.0118 0.141 Uiso 1 1 calc R . .
C76 C 0.7505(7) 0.3636(7) 0.0518(7) 0.142(4) Uani 1 1 d U . .
H76 H 0.7689 0.3946 0.0287 0.170 Uiso 1 1 calc R A .
C77 C 0.7081(7) 0.3782(7) 0.0952(7) 0.146(4) Uani 1 1 d U A .
H77 H 0.6950 0.4204 0.1018 0.176 Uiso 1 1 calc R . .
C78 C 0.6844(7) 0.3309(7) 0.1296(7) 0.144(4) Uani 1 1 d U . .
H78 H 0.6575 0.3401 0.1606 0.172 Uiso 1 1 calc R A .
C79 C 0.6999(6) 0.2702(7) 0.1187(6) 0.122(3) Uani 1 1 d U A .
H79 H 0.6815 0.2392 0.1419 0.146 Uiso 1 1 calc R . .
O81 O 0.8158(2) -0.12806(19) -0.00622(15) 0.0326(10) Uani 1 1 d . B .
N81 N 0.7286(2) -0.0991(2) -0.05604(18) 0.0282(11) Uani 1 1 d . B .
C81 C 0.7908(3) -0.1377(3) -0.0428(2) 0.0348(15) Uani 1 1 d . . .
N82 N 0.7203(2) -0.1223(2) -0.09505(18) 0.0305(12) Uani 1 1 d . . .
H82 H 0.6846 -0.1048 -0.1120 0.037 Uiso 1 1 calc R B .
C82 C 0.8200(3) -0.1849(3) -0.0720(2) 0.0365(15) Uani 1 1 d . B .
H82A H 0.8635 -0.2175 -0.0699 0.044 Uiso 1 1 calc R . .
C83 C 0.7736(3) -0.1751(3) -0.1043(2) 0.0358(15) Uani 1 1 d . B .
C84 C 0.7736(3) -0.2124(3) -0.1406(2) 0.0384(16) Uani 1 1 d . . .
C85 C 0.8342(4) -0.2593(4) -0.1544(3) 0.054(2) Uani 1 1 d . B .
H85 H 0.8754 -0.2644 -0.1422 0.065 Uiso 1 1 calc R . .
C86 C 0.8351(4) -0.2983(4) -0.1856(3) 0.060(2) Uani 1 1 d . . .
H86 H 0.8768 -0.3301 -0.1947 0.072 Uiso 1 1 calc R B .
C87 C 0.7758(4) -0.2913(4) -0.2035(3) 0.0517(19) Uani 1 1 d . B .
H87 H 0.7760 -0.3192 -0.2241 0.062 Uiso 1 1 calc R . .
C88 C 0.7164(4) -0.2439(4) -0.1915(3) 0.0464(18) Uani 1 1 d . . .
H88 H 0.6758 -0.2377 -0.2050 0.056 Uiso 1 1 calc R B .
C89 C 0.7154(3) -0.2055(4) -0.1601(3) 0.0449(17) Uani 1 1 d . B .
H89 H 0.6736 -0.1734 -0.1515 0.054 Uiso 1 1 calc R . .
O91 O 0.54129(19) -0.13079(18) 0.07694(14) 0.0269(9) Uani 1 1 d . . .
N91 N 0.6539(2) -0.1270(2) 0.05567(18) 0.0277(11) Uani 1 1 d . . .
C91 C 0.6078(3) -0.1579(3) 0.0796(2) 0.0265(13) Uani 1 1 d . . .
N92 N 0.7170(2) -0.1704(2) 0.06654(18) 0.0288(11) Uani 1 1 d . . .
H92 H 0.7564 -0.1627 0.0553 0.035 Uiso 1 1 calc R . .
C92 C 0.6413(3) -0.2202(3) 0.1062(2) 0.0312(14) Uani 1 1 d . . .
H92A H 0.6207 -0.2514 0.1265 0.037 Uiso 1 1 calc R . .
C93 C 0.7108(3) -0.2259(3) 0.0965(2) 0.0304(14) Uani 1 1 d . . .
C94 C 0.7726(3) -0.2806(3) 0.1123(2) 0.0333(15) Uani 1 1 d . . .
C95 C 0.8382(3) -0.2814(3) 0.0883(3) 0.0452(17) Uani 1 1 d . . .
H95 H 0.8439 -0.2471 0.0611 0.054 Uiso 1 1 calc R . .
C96 C 0.8953(4) -0.3320(4) 0.1040(3) 0.056(2) Uani 1 1 d . . .
H96 H 0.9400 -0.3322 0.0875 0.067 Uiso 1 1 calc R . .
C97 C 0.8877(4) -0.3820(4) 0.1433(3) 0.055(2) Uani 1 1 d . . .
H97 H 0.9270 -0.4161 0.1545 0.067 Uiso 1 1 calc R . .
C98 C 0.8234(4) -0.3823(4) 0.1662(3) 0.057(2) Uani 1 1 d . . .
H98 H 0.8180 -0.4173 0.1929 0.069 Uiso 1 1 calc R . .
C99 C 0.7653(4) -0.3316(3) 0.1508(3) 0.0467(18) Uani 1 1 d . . .
H99 H 0.7207 -0.3323 0.1668 0.056 Uiso 1 1 calc R . .
N101 N 0.8268(11) 0.0079(10) -0.0819(6) 0.040(3) Uani 0.50 1 d PDU B 1
O101 O 0.8678(10) 0.0949(11) -0.0874(10) 0.062(4) Uani 0.50 1 d PDU B 1
H101 H 0.8508 0.0916 -0.0567 0.092 Uiso 0.50 1 calc PR B 1
C101 C 0.8581(7) 0.0502(9) -0.1066(7) 0.045(2) Uani 0.50 1 d PDU B 1
N102 N 0.8301(12) -0.0256(10) -0.1178(7) 0.045(2) Uani 0.50 1 d PDU B 1
H102 H 0.8127 -0.0574 -0.1119 0.053 Uiso 0.50 1 calc PR B 1
C102 C 0.8814(8) 0.0449(7) -0.1576(6) 0.053(3) Uani 0.50 1 d PDU B 1
H10A H 0.9050 0.0705 -0.1826 0.063 Uiso 0.50 1 calc PR B 1
C103 C 0.8629(6) -0.0044(7) -0.1634(6) 0.050(2) Uani 0.50 1 d PDU B 1
C104 C 0.8739(6) -0.0325(6) -0.2083(5) 0.060(2) Uani 0.50 1 d PDU B 1
C105 C 0.8279(8) -0.0599(6) -0.2142(6) 0.060(3) Uani 0.50 1 d PDU B 1
H105 H 0.7888 -0.0603 -0.1896 0.071 Uiso 0.50 1 calc PR B 1
C106 C 0.8386(9) -0.0874(7) -0.2565(6) 0.068(3) Uani 0.50 1 d PDU B 1
H106 H 0.8065 -0.1063 -0.2603 0.081 Uiso 0.50 1 calc PR B 1
C107 C 0.8939(8) -0.0872(7) -0.2916(6) 0.075(3) Uani 0.50 1 d PDU B 1
H107 H 0.9006 -0.1059 -0.3202 0.090 Uiso 0.50 1 calc PR B 1
C108 C 0.9415(8) -0.0595(7) -0.2862(5) 0.077(3) Uani 0.50 1 d PDU B 1
H108 H 0.9806 -0.0596 -0.3111 0.092 Uiso 0.50 1 calc PR B 1
C109 C 0.9319(8) -0.0322(6) -0.2453(5) 0.069(3) Uani 0.50 1 d PDU B 1
H109 H 0.9640 -0.0131 -0.2418 0.082 Uiso 0.50 1 calc PR B 1
N10A N 0.8337(11) 0.0019(10) -0.0820(6) 0.038(2) Uani 0.50 1 d PDU B 2
O10A O 0.8533(9) 0.0964(11) -0.0839(11) 0.066(4) Uani 0.50 1 d PDU B 2
H10B H 0.8456 0.0829 -0.0525 0.099 Uiso 0.50 1 calc PR B 2
C10A C 0.8489(6) 0.0541(9) -0.1088(7) 0.046(3) Uani 0.50 1 d PDU B 2
N10B N 0.8336(11) -0.0282(10) -0.1191(7) 0.045(2) Uani 0.50 1 d PDU B 2
H10B' H 0.8248 -0.0649 -0.1126 0.053 Uiso 0.50 1 calc PR B 2
C10B C 0.8585(7) 0.0580(8) -0.1615(6) 0.049(3) Uani 0.50 1 d PDU B 2
H10C H 0.8696 0.0911 -0.1876 0.059 Uiso 0.50 1 calc PR B 2
C10C C 0.8485(5) 0.0037(8) -0.1669(6) 0.050(2) Uani 0.50 1 d PDU B 2
C10D C 0.8505(4) -0.0233(7) -0.2107(5) 0.059(3) Uani 0.50 1 d PDU B 2
C10E C 0.8600(6) 0.0110(7) -0.2594(5) 0.073(3) Uani 0.50 1 d PDU B 2
H10E H 0.8653 0.0524 -0.2651 0.088 Uiso 0.50 1 calc PR B 2
C10F C 0.8619(7) -0.0154(8) -0.3006(6) 0.082(3) Uani 0.50 1 d PDU B 2
H10F H 0.8686 0.0088 -0.3340 0.098 Uiso 0.50 1 calc PR B 2
C10G C 0.8546(6) -0.0743(9) -0.2944(6) 0.083(3) Uani 0.50 1 d PDU B 2
H10G H 0.8560 -0.0913 -0.3228 0.099 Uiso 0.50 1 calc PR B 2
C10H C 0.8452(8) -0.1090(8) -0.2452(6) 0.073(3) Uani 0.50 1 d PDU B 2
H10H H 0.8401 -0.1505 -0.2397 0.088 Uiso 0.50 1 calc PR B 2
C10I C 0.8431(7) -0.0835(7) -0.2046(6) 0.064(3) Uani 0.50 1 d PDU B 2
H10I H 0.8363 -0.1079 -0.1713 0.077 Uiso 0.50 1 calc PR B 2
O111 O 0.9525(2) -0.0183(3) 0.05032(19) 0.0542(13) Uani 1 1 d . B .
H111 H 0.9161 0.0080 0.0396 0.081 Uiso 1 1 calc R . .
N111 N 0.9193(3) -0.0855(3) 0.0164(2) 0.0374(13) Uani 1 1 d . B .
C111 C 0.9628(4) -0.0765(4) 0.0402(3) 0.0458(18) Uani 1 1 d . . .
N112 N 0.9466(3) -0.1492(3) 0.0130(2) 0.0425(14) Uani 1 1 d . . .
H112 H 0.9283 -0.1683 -0.0017 0.051 Uiso 1 1 calc R B .
C112 C 1.0174(3) -0.1336(4) 0.0522(3) 0.056(2) Uani 1 1 d . B .
H11A H 1.0551 -0.1390 0.0689 0.067 Uiso 1 1 calc R . .
C113 C 1.0052(3) -0.1796(4) 0.0350(3) 0.0497(19) Uani 1 1 d . B .
C114 C 1.0415(4) -0.2483(4) 0.0375(3) 0.068(2) Uani 1 1 d U . .
C115 C 1.0365(5) -0.2805(4) 0.0036(4) 0.085(3) Uani 1 1 d U B .
H115 H 1.0109 -0.2567 -0.0238 0.102 Uiso 1 1 calc R . .
C116 C 1.0672(6) -0.3466(5) 0.0076(5) 0.109(3) Uani 1 1 d U . .
H116 H 1.0627 -0.3679 -0.0165 0.131 Uiso 1 1 calc R B .
C117 C 1.1036(7) -0.3799(6) 0.0466(5) 0.127(4) Uani 1 1 d U B .
H117 H 1.1243 -0.4252 0.0500 0.152 Uiso 1 1 calc R . .
C118 C 1.1115(6) -0.3510(6) 0.0808(5) 0.116(4) Uani 1 1 d U . .
H118 H 1.1380 -0.3757 0.1076 0.139 Uiso 1 1 calc R B .
C119 C 1.0805(5) -0.2844(5) 0.0767(4) 0.097(3) Uani 1 1 d U B .
H119 H 1.0861 -0.2637 0.1007 0.116 Uiso 1 1 calc R . .
O231 O 0.6629(2) -0.0843(2) 0.27042(16) 0.0451(12) Uani 1 1 d . A .
N231 N 0.6513(3) -0.1344(3) 0.3020(2) 0.0469(15) Uani 1 1 d . . .
O232 O 0.6930(3) -0.1887(2) 0.30038(18) 0.0528(13) Uani 1 1 d . A .
O233 O 0.5983(3) -0.1256(3) 0.33278(19) 0.0675(16) Uani 1 1 d . A .
O241 O 0.4501(2) 0.2351(2) 0.16652(17) 0.0438(11) Uani 1 1 d . A .
N241 N 0.4488(3) 0.2936(3) 0.1596(2) 0.0520(16) Uani 1 1 d . . .
O242 O 0.4879(3) 0.3062(3) 0.1811(2) 0.0680(16) Uani 1 1 d . A .
O243 O 0.4097(3) 0.3369(3) 0.1316(2) 0.0592(14) Uani 1 1 d . A .
N271 N 0.5520(3) 0.2537(3) 0.0742(2) 0.0441(14) Uani 1 1 d U A .
C271 C 0.5623(5) 0.2985(5) 0.0528(4) 0.074(2) Uani 1 1 d U . .
C272 C 0.5782(8) 0.3572(7) 0.0201(7) 0.152(5) Uani 1 1 d U A .
N281 N 0.5898(3) -0.1350(3) 0.2124(2) 0.0438(14) Uani 1 1 d . A .
C281 C 0.5500(4) -0.1573(3) 0.2080(2) 0.0414(17) Uani 1 1 d . . .
C282 C 0.5012(4) -0.1854(4) 0.2002(3) 0.0492(18) Uani 1 1 d . A .
Mn8 Mn 0.98493(4) 0.54423(4) 0.45276(3) 0.0314(2) Uani 1 1 d . . .
Mn9 Mn 0.89503(5) 0.58812(4) 0.55422(3) 0.0330(2) Uani 1 1 d . . .
Mn10 Mn 0.88311(5) 0.45967(4) 0.48719(3) 0.0329(2) Uani 1 1 d . . .
Mn11 Mn 0.77983(5) 0.51680(5) 0.39880(3) 0.0344(2) Uani 1 1 d . . .
Mn12 Mn 0.72914(5) 0.44472(4) 0.57755(3) 0.0364(2) Uani 1 1 d . . .
Mn13 Mn 0.73880(5) 0.58286(4) 0.51988(3) 0.0307(2) Uani 1 1 d . C .
Mn14 Mn 0.72495(4) 0.69625(4) 0.57769(3) 0.0299(2) Uani 1 1 d . C .
O4 O 0.93702(19) 0.50947(19) 0.51368(14) 0.0315(10) Uani 1 1 d . . .
O5 O 0.80107(19) 0.64052(19) 0.52707(14) 0.0301(9) Uani 1 1 d . . .
O6 O 0.8076(2) 0.48726(19) 0.54831(14) 0.0333(10) Uani 1 1 d . C .
N121 N 1.0600(3) 0.6439(3) 0.4868(2) 0.0417(14) Uani 1 1 d . . .
O121 O 0.9584(2) 0.6238(2) 0.49232(15) 0.0361(10) Uani 1 1 d . . .
C121 C 0.9928(3) 0.6650(3) 0.4819(2) 0.0367(16) Uani 1 1 d . C .
C122 C 0.9701(4) 0.7313(3) 0.4627(3) 0.058(2) Uani 1 1 d . . .
H122 H 0.9251 0.7573 0.4555 0.069 Uiso 1 1 calc R C .
N122 N 1.0799(3) 0.6978(3) 0.4718(2) 0.0527(16) Uani 1 1 d . . .
H12B H 1.1216 0.6985 0.4720 0.063 Uiso 1 1 calc R C .
C123 C 1.0260(4) 0.7507(3) 0.4565(3) 0.065(3) Uani 1 1 d . C .
C124 C 1.0344(6) 0.8141(4) 0.4362(5) 0.094(4) Uani 1 1 d U . .
C125 C 0.9860(8) 0.8607(5) 0.4062(6) 0.146(5) Uani 1 1 d U C .
H125 H 0.9481 0.8509 0.4002 0.175 Uiso 1 1 calc R . .
C126 C 0.9937(10) 0.9218(7) 0.3852(7) 0.172(5) Uani 1 1 d U . .
H126 H 0.9666 0.9527 0.3607 0.206 Uiso 1 1 calc R C .
C127 C 1.0482(10) 0.9340(8) 0.4047(8) 0.175(5) Uani 1 1 d U C .
H127 H 1.0485 0.9773 0.3971 0.210 Uiso 1 1 calc R . .
C128 C 1.0982(9) 0.8890(7) 0.4326(7) 0.167(4) Uani 1 1 d U . .
H128 H 1.1358 0.8979 0.4399 0.200 Uiso 1 1 calc R C .
C129 C 1.0872(8) 0.8272(6) 0.4494(6) 0.138(4) Uani 1 1 d U C .
H129 H 1.1177 0.7939 0.4706 0.165 Uiso 1 1 calc R . .
O131 O 0.9604(2) 0.4727(2) 0.42060(14) 0.0343(10) Uani 1 1 d . C .
N131 N 0.8867(3) 0.4951(3) 0.35956(18) 0.0371(13) Uani 1 1 d . C .
C131 C 0.9497(3) 0.4809(3) 0.3727(2) 0.0331(15) Uani 1 1 d . . .
N132 N 0.8983(3) 0.4934(3) 0.30902(19) 0.0401(14) Uani 1 1 d . . .
H132 H 0.8655 0.5008 0.2908 0.048 Uiso 1 1 calc R C .
C132 C 1.0002(3) 0.4728(3) 0.3300(2) 0.0357(15) Uani 1 1 d . C .
H13A H 1.0482 0.4646 0.3287 0.043 Uiso 1 1 calc R . .
C133 C 0.9657(3) 0.4791(3) 0.2905(2) 0.0377(16) Uani 1 1 d . C .
C134 C 0.9917(3) 0.4718(3) 0.2377(2) 0.0390(16) Uani 1 1 d . . .
C135 C 0.9574(4) 0.4518(4) 0.2104(3) 0.052(2) Uani 1 1 d . C .
H135 H 0.9160 0.4425 0.2258 0.063 Uiso 1 1 calc R . .
C136 C 0.9833(5) 0.4453(4) 0.1606(3) 0.064(2) Uani 1 1 d . . .
H136 H 0.9592 0.4324 0.1417 0.076 Uiso 1 1 calc R C .
C137 C 1.0445(5) 0.4577(4) 0.1389(3) 0.071(3) Uani 1 1 d . C .
H137 H 1.0625 0.4531 0.1050 0.086 Uiso 1 1 calc R . .
C138 C 1.0794(4) 0.4765(4) 0.1658(3) 0.060(2) Uani 1 1 d . . .
H138 H 1.1214 0.4847 0.1506 0.072 Uiso 1 1 calc R C .
C139 C 1.0535(4) 0.4834(4) 0.2150(2) 0.0482(19) Uani 1 1 d . C .
H139 H 1.0779 0.4962 0.2337 0.058 Uiso 1 1 calc R . .
O141 O 0.8075(2) 0.56680(19) 0.44488(15) 0.0326(10) Uani 1 1 d . C .
N141 N 0.9003(3) 0.6056(2) 0.41641(18) 0.0321(12) Uani 1 1 d . . .
C141 C 0.8324(3) 0.6148(3) 0.4220(2) 0.0311(14) Uani 1 1 d . C .
N142 N 0.9082(3) 0.6641(2) 0.39201(18) 0.0360(13) Uani 1 1 d . C .
H142 H 0.9481 0.6713 0.3837 0.043 Uiso 1 1 calc R . .
C142 C 0.7979(3) 0.6797(3) 0.4007(2) 0.0352(15) Uani 1 1 d . . .
H14A H 0.7498 0.6988 0.3996 0.042 Uiso 1 1 calc R C .
C143 C 0.8471(3) 0.7098(3) 0.3821(2) 0.0361(15) Uani 1 1 d . C .
C144 C 0.8446(3) 0.7761(3) 0.3574(2) 0.0409(17) Uani 1 1 d . . .
C145 C 0.7888(4) 0.8268(3) 0.3677(3) 0.0474(18) Uani 1 1 d . C .
H145 H 0.7501 0.8192 0.3901 0.057 Uiso 1 1 calc R . .
C146 C 0.7879(4) 0.8898(4) 0.3457(3) 0.063(2) Uani 1 1 d . . .
H146 H 0.7481 0.9247 0.3526 0.076 Uiso 1 1 calc R C .
C147 C 0.8434(5) 0.9020(4) 0.3143(3) 0.074(3) Uani 1 1 d . C .
H147 H 0.8435 0.9452 0.3011 0.088 Uiso 1 1 calc R . .
C148 C 0.8998(5) 0.8509(4) 0.3018(4) 0.084(3) Uani 1 1 d . . .
H148 H 0.9377 0.8591 0.2785 0.100 Uiso 1 1 calc R C .
C149 C 0.9010(4) 0.7876(4) 0.3231(3) 0.065(2) Uani 1 1 d . C .
H149 H 0.9395 0.7525 0.3146 0.078 Uiso 1 1 calc R . .
O151 O 0.8173(5) 0.4353(5) 0.4528(7) 0.0349(19) Uani 0.70 1 d PDU C 1
N151 N 0.7636(6) 0.3803(5) 0.5241(5) 0.0371(19) Uani 0.70 1 d PDU C 1
C151 C 0.7925(4) 0.3870(5) 0.4750(5) 0.042(2) Uani 0.70 1 d PDU C 1
N152 N 0.7448(5) 0.3262(5) 0.5332(4) 0.041(2) Uani 0.70 1 d PDU C 1
H152 H 0.7249 0.3103 0.5627 0.049 Uiso 0.70 1 calc PR C 1
C152 C 0.7913(4) 0.3373(4) 0.4541(4) 0.041(2) Uani 0.70 1 d PDU C 1
H15A H 0.8086 0.3308 0.4205 0.049 Uiso 0.70 1 calc PR C 1
C153 C 0.7600(4) 0.2997(4) 0.4922(4) 0.0429(19) Uani 0.70 1 d PDU C 1
C154 C 0.7437(4) 0.2405(4) 0.4941(4) 0.048(2) Uani 0.70 1 d PDU C 1
C155 C 0.7839(6) 0.1997(5) 0.4622(4) 0.062(3) Uani 0.70 1 d PDU C 1
H155 H 0.8207 0.2103 0.4390 0.074 Uiso 0.70 1 calc PR C 1
C156 C 0.7705(7) 0.1428(5) 0.4640(4) 0.070(3) Uani 0.70 1 d PDU C 1
H156 H 0.7991 0.1136 0.4430 0.084 Uiso 0.70 1 calc PR C 1
C157 C 0.7150(6) 0.1292(5) 0.4966(4) 0.071(3) Uani 0.70 1 d PDU C 1
H157 H 0.7040 0.0920 0.4965 0.085 Uiso 0.70 1 calc PR C 1
C158 C 0.6760(7) 0.1693(5) 0.5291(4) 0.067(3) Uani 0.70 1 d PDU C 1
H158 H 0.6400 0.1583 0.5530 0.080 Uiso 0.70 1 calc PR C 1
C159 C 0.6891(6) 0.2255(5) 0.5269(4) 0.057(2) Uani 0.70 1 d PDU C 1
H159 H 0.6604 0.2543 0.5481 0.069 Uiso 0.70 1 calc PR C 1
O15A O 0.8140(11) 0.4276(11) 0.4561(17) 0.035(3) Uani 0.30 1 d PDU C 2
N15A N 0.7610(14) 0.3708(12) 0.5248(11) 0.040(3) Uani 0.30 1 d PDU C 2
C15A C 0.7804(9) 0.3844(9) 0.4739(11) 0.039(3) Uani 0.30 1 d PDU C 2
N15B N 0.7288(13) 0.3261(12) 0.5303(8) 0.043(3) Uani 0.30 1 d PDU C 2
H15B H 0.7106 0.3085 0.5599 0.051 Uiso 0.30 1 calc PR C 2
C15B C 0.7602(8) 0.3488(9) 0.4494(8) 0.039(3) Uani 0.30 1 d PDU C 2
H15C H 0.7677 0.3500 0.4140 0.047 Uiso 0.30 1 calc PR C 2
C15C C 0.7272(7) 0.3115(7) 0.4867(8) 0.045(3) Uani 0.30 1 d PDU C 2
C15D C 0.6944(7) 0.2637(7) 0.4849(7) 0.056(3) Uani 0.30 1 d PDU C 2
C15E C 0.6959(10) 0.2496(9) 0.4390(7) 0.064(4) Uani 0.30 1 d PDU C 2
H15E H 0.7179 0.2706 0.4092 0.077 Uiso 0.30 1 calc PR C 2
C15F C 0.6659(11) 0.2054(10) 0.4351(8) 0.072(4) Uani 0.30 1 d PDU C 2
H15F H 0.6675 0.1964 0.4030 0.087 Uiso 0.30 1 calc PR C 2
C15G C 0.6336(10) 0.1747(9) 0.4782(8) 0.073(4) Uani 0.30 1 d PDU C 2
H15G H 0.6128 0.1444 0.4763 0.087 Uiso 0.30 1 calc PR C 2
C15H C 0.6324(12) 0.1892(11) 0.5245(8) 0.067(4) Uani 0.30 1 d PDU C 2
H15H H 0.6105 0.1684 0.5544 0.080 Uiso 0.30 1 calc PR C 2
C15I C 0.6621(11) 0.2328(10) 0.5278(8) 0.063(4) Uani 0.30 1 d PDU C 2
H15I H 0.6605 0.2419 0.5598 0.075 Uiso 0.30 1 calc PR C 2
O161 O 0.6802(2) 0.5212(2) 0.51920(15) 0.0363(10) Uani 1 1 d . C .
N161 N 0.6717(3) 0.5236(3) 0.43598(19) 0.0373(13) Uani 1 1 d . C .
C161 C 0.6532(3) 0.5067(3) 0.4870(2) 0.0352(15) Uani 1 1 d . . .
N162 N 0.6330(3) 0.5021(3) 0.4141(2) 0.0388(13) Uani 1 1 d . . .
H162 H 0.6335 0.5080 0.3812 0.047 Uiso 1 1 calc R C .
C162 C 0.6050(3) 0.4739(3) 0.4968(2) 0.0399(16) Uani 1 1 d . C .
H16A H 0.5841 0.4571 0.5291 0.048 Uiso 1 1 calc R . .
C163 C 0.5937(3) 0.4706(3) 0.4500(2) 0.0382(16) Uani 1 1 d . C .
C164 C 0.5520(3) 0.4385(3) 0.4361(2) 0.0400(16) Uani 1 1 d . . .
C165 C 0.5246(3) 0.4614(4) 0.3917(3) 0.0480(18) Uani 1 1 d . C .
H165 H 0.5318 0.4989 0.3692 0.058 Uiso 1 1 calc R . .
C166 C 0.4863(4) 0.4301(4) 0.3796(3) 0.059(2) Uani 1 1 d . . .
H166 H 0.4668 0.4463 0.3487 0.070 Uiso 1 1 calc R C .
C167 C 0.4758(4) 0.3747(4) 0.4124(3) 0.060(2) Uani 1 1 d . C .
H167 H 0.4487 0.3535 0.4042 0.072 Uiso 1 1 calc R . .
C168 C 0.5047(4) 0.3517(4) 0.4558(3) 0.060(2) Uani 1 1 d . . .
H168 H 0.4986 0.3136 0.4779 0.072 Uiso 1 1 calc R C .
C169 C 0.5430(4) 0.3828(4) 0.4686(3) 0.055(2) Uani 1 1 d . C .
H169 H 0.5630 0.3663 0.4993 0.066 Uiso 1 1 calc R . .
O171 O 0.7023(2) 0.60455(18) 0.59522(15) 0.0329(10) Uani 1 1 d . . .
N171 N 0.6866(3) 0.5061(2) 0.63406(18) 0.0344(12) Uani 1 1 d . C .
C171 C 0.6792(3) 0.5671(3) 0.6353(2) 0.0336(15) Uani 1 1 d . C .
N172 N 0.6589(3) 0.4814(3) 0.68192(18) 0.0373(13) Uani 1 1 d . . .
H172 H 0.6578 0.4414 0.6920 0.045 Uiso 1 1 calc R C .
C172 C 0.6463(3) 0.5813(3) 0.6829(2) 0.0372(15) Uani 1 1 d . . .
H17A H 0.6351 0.6210 0.6933 0.045 Uiso 1 1 calc R C .
C173 C 0.6338(3) 0.5258(3) 0.7111(2) 0.0360(15) Uani 1 1 d . C .
C174 C 0.6003(4) 0.5097(3) 0.7640(2) 0.0427(17) Uani 1 1 d . . .
C175 C 0.5616(4) 0.5567(4) 0.7899(3) 0.056(2) Uani 1 1 d . C .
H175 H 0.5552 0.6007 0.7740 0.067 Uiso 1 1 calc R . .
C176 C 0.5313(5) 0.5413(4) 0.8392(3) 0.075(3) Uani 1 1 d . . .
H176 H 0.5042 0.5747 0.8569 0.090 Uiso 1 1 calc R C .
C177 C 0.5407(5) 0.4770(4) 0.8629(3) 0.066(2) Uani 1 1 d . C .
H177 H 0.5191 0.4666 0.8964 0.079 Uiso 1 1 calc R . .
C178 C 0.5809(5) 0.4287(4) 0.8380(3) 0.061(2) Uani 1 1 d . . .
H178 H 0.5881 0.3848 0.8544 0.074 Uiso 1 1 calc R C .
C179 C 0.6110(4) 0.4444(4) 0.7886(3) 0.053(2) Uani 1 1 d . C .
H179 H 0.6391 0.4111 0.7712 0.064 Uiso 1 1 calc R . .
O181 O 0.6533(2) 0.7490(2) 0.52162(16) 0.0367(10) Uani 1 1 d . . .
N181 N 0.6603(2) 0.6655(2) 0.48386(19) 0.0341(12) Uani 1 1 d . . .
C181 C 0.6333(3) 0.7278(3) 0.4890(2) 0.0305(14) Uani 1 1 d . C .
N182 N 0.6269(3) 0.6615(2) 0.44807(19) 0.0355(13) Uani 1 1 d . C .
H182 H 0.6348 0.6258 0.4374 0.043 Uiso 1 1 calc R . .
C182 C 0.5834(3) 0.7625(3) 0.4559(2) 0.0383(16) Uani 1 1 d . . .
H18A H 0.5574 0.8070 0.4517 0.046 Uiso 1 1 calc R C .
C183 C 0.5803(3) 0.7183(3) 0.4307(2) 0.0355(15) Uani 1 1 d . C .
C184 C 0.5350(4) 0.7237(3) 0.3947(2) 0.0409(16) Uani 1 1 d . . .
C185 C 0.5275(4) 0.6699(4) 0.3852(3) 0.0524(19) Uani 1 1 d . C .
H185 H 0.5517 0.6283 0.4026 0.063 Uiso 1 1 calc R . .
C186 C 0.4853(4) 0.6754(4) 0.3508(3) 0.062(2) Uani 1 1 d . . .
H186 H 0.4813 0.6378 0.3442 0.075 Uiso 1 1 calc R C .
C187 C 0.4488(4) 0.7359(4) 0.3260(3) 0.059(2) Uani 1 1 d . C .
H187 H 0.4192 0.7401 0.3026 0.071 Uiso 1 1 calc R . .
C188 C 0.4556(4) 0.7897(4) 0.3354(3) 0.062(2) Uani 1 1 d . . .
H188 H 0.4308 0.8313 0.3184 0.074 Uiso 1 1 calc R C .
C189 C 0.4982(4) 0.7838(4) 0.3693(3) 0.0499(19) Uani 1 1 d . C .
H189 H 0.5026 0.8216 0.3754 0.060 Uiso 1 1 calc R . .
O191 O 0.7832(2) 0.6651(2) 0.64304(15) 0.0363(10) Uani 1 1 d . . .
N191 N 0.8951(3) 0.6503(2) 0.60227(18) 0.0331(12) Uani 1 1 d . . .
C191 C 0.8455(3) 0.6710(3) 0.6403(2) 0.0334(15) Uani 1 1 d . C .
N192 N 0.9513(3) 0.6624(2) 0.61033(19) 0.0342(12) Uani 1 1 d . C .
H192 H 0.9906 0.6557 0.5902 0.041 Uiso 1 1 calc R . .
C192 C 0.8710(3) 0.6936(3) 0.6716(2) 0.0381(16) Uani 1 1 d . . .
H19A H 0.8464 0.7111 0.7004 0.046 Uiso 1 1 calc R C .
C193 C 0.9393(3) 0.6858(3) 0.6526(2) 0.0389(16) Uani 1 1 d . C .
C194 C 0.9923(4) 0.6973(3) 0.6725(3) 0.0463(18) Uani 1 1 d . . .
C195 C 1.0623(4) 0.6666(4) 0.6599(3) 0.0508(19) Uani 1 1 d . C .
H195 H 1.0765 0.6391 0.6362 0.061 Uiso 1 1 calc R . .
C196 C 1.1112(4) 0.6753(4) 0.6813(3) 0.061(2) Uani 1 1 d . . .
H196 H 1.1586 0.6544 0.6718 0.073 Uiso 1 1 calc R C .
C197 C 1.0919(5) 0.7139(5) 0.7159(4) 0.076(3) Uani 1 1 d . C .
H197 H 1.1256 0.7194 0.7312 0.092 Uiso 1 1 calc R . .
C198 C 1.0213(5) 0.7454(5) 0.7288(4) 0.087(3) Uani 1 1 d . . .
H198 H 1.0071 0.7726 0.7527 0.104 Uiso 1 1 calc R C .
C199 C 0.9730(4) 0.7368(4) 0.7069(3) 0.068(2) Uani 1 1 d . C .
H199 H 0.9256 0.7585 0.7156 0.081 Uiso 1 1 calc R . .
O201 O 0.96084(19) 0.41828(19) 0.60413(14) 0.0325(10) Uani 1 1 d . . .
N201 N 0.8765(2) 0.5130(2) 0.62122(18) 0.0339(12) Uani 1 1 d . . .
C201 C 0.9113(3) 0.4498(3) 0.6347(2) 0.0348(15) Uani 1 1 d . C .
N202 N 0.8323(2) 0.5289(2) 0.66360(18) 0.0340(12) Uani 1 1 d . C .
H202 H 0.8041 0.5680 0.6654 0.041 Uiso 1 1 calc R . .
C202 C 0.8870(3) 0.4259(3) 0.6854(2) 0.0351(15) Uani 1 1 d . . .
H20A H 0.9020 0.3828 0.7040 0.042 Uiso 1 1 calc R C .
C203 C 0.8376(3) 0.4770(3) 0.7024(2) 0.0319(14) Uani 1 1 d . C .
C204 C 0.7969(3) 0.4823(3) 0.7526(2) 0.0382(16) Uani 1 1 d . . .
C205 C 0.7656(3) 0.5409(4) 0.7670(2) 0.0476(18) Uani 1 1 d . C .
H205 H 0.7696 0.5792 0.7438 0.057 Uiso 1 1 calc R . .
C206 C 0.7287(4) 0.5450(4) 0.8143(3) 0.061(2) Uani 1 1 d . . .
H206 H 0.7074 0.5858 0.8235 0.074 Uiso 1 1 calc R C .
C207 C 0.7224(4) 0.4899(5) 0.8483(3) 0.066(2) Uani 1 1 d . C .
H207 H 0.6969 0.4926 0.8810 0.080 Uiso 1 1 calc R . .
C208 C 0.7536(5) 0.4309(5) 0.8346(3) 0.068(2) Uani 1 1 d . . .
H208 H 0.7493 0.3928 0.8579 0.081 Uiso 1 1 calc R C .
C209 C 0.7912(4) 0.4265(4) 0.7871(3) 0.054(2) Uani 1 1 d . C .
H209 H 0.8130 0.3855 0.7781 0.065 Uiso 1 1 calc R . .
O211 O 0.6974(3) 0.8440(2) 0.47874(18) 0.0562(14) Uani 1 1 d . . .
H211 H 0.6805 0.8139 0.4911 0.084 Uiso 1 1 calc R . .
N211 N 0.7695(3) 0.7850(2) 0.5403(2) 0.0377(13) Uani 1 1 d . . .
C211 C 0.7503(4) 0.8347(3) 0.5024(2) 0.0421(17) Uani 1 1 d . C .
N212 N 0.8233(3) 0.7947(3) 0.5544(2) 0.0450(15) Uani 1 1 d . C .
H212 H 0.8468 0.7684 0.5789 0.054 Uiso 1 1 calc R . .
C212 C 0.7916(4) 0.8752(3) 0.4918(3) 0.0460(18) Uani 1 1 d . . .
H21A H 0.7886 0.9128 0.4659 0.055 Uiso 1 1 calc R C .
C213 C 0.8366(4) 0.8490(3) 0.5266(3) 0.0467(18) Uani 1 1 d . C .
C214 C 0.8902(5) 0.8698(4) 0.5374(4) 0.078(2) Uani 1 1 d U . .
C215 C 0.8875(7) 0.9335(6) 0.5197(5) 0.121(3) Uani 1 1 d U C .
H215 H 0.8526 0.9628 0.5000 0.145 Uiso 1 1 calc R . .
C216 C 0.9382(7) 0.9545(7) 0.5315(6) 0.142(4) Uani 1 1 d U . .
H216 H 0.9363 0.9985 0.5204 0.170 Uiso 1 1 calc R C .
C217 C 0.9893(7) 0.9121(6) 0.5585(6) 0.127(3) Uani 1 1 d U C .
H217 H 1.0253 0.9254 0.5635 0.152 Uiso 1 1 calc R . .
C218 C 0.9884(6) 0.8529(5) 0.5775(4) 0.096(3) Uani 1 1 d U . .
H218 H 1.0213 0.8243 0.5991 0.116 Uiso 1 1 calc R C .
C219 C 0.9401(5) 0.8318(5) 0.5664(4) 0.078(2) Uani 1 1 d U C .
H219 H 0.9419 0.7882 0.5799 0.094 Uiso 1 1 calc R . .
N221 N 0.6417(2) 0.7497(2) 0.62847(19) 0.0329(12) Uani 1 1 d . . .
O221 O 0.6768(2) 0.7177(2) 0.70814(16) 0.0413(11) Uani 1 1 d . . .
H221 H 0.7085 0.6906 0.6936 0.062 Uiso 1 1 calc R C .
C221 C 0.6323(3) 0.7559(3) 0.6755(2) 0.0314(14) Uani 1 1 d . C .
N222 N 0.5888(3) 0.7983(3) 0.60655(19) 0.0383(13) Uani 1 1 d . C .
H222 H 0.5829 0.8049 0.5747 0.046 Uiso 1 1 calc R . .
C222 C 0.5723(3) 0.8078(3) 0.6848(3) 0.0455(18) Uani 1 1 d . . .
H22B H 0.5533 0.8212 0.7162 0.055 Uiso 1 1 calc R C .
C223 C 0.5474(3) 0.8347(3) 0.6389(3) 0.0448(18) Uani 1 1 d . C .
C224 C 0.4921(4) 0.8940(4) 0.6223(3) 0.054(2) Uani 1 1 d . . .
C225 C 0.4469(4) 0.9275(4) 0.6580(3) 0.071(3) Uani 1 1 d . C .
H225 H 0.4499 0.9103 0.6930 0.085 Uiso 1 1 calc R . .
C226 C 0.3970(5) 0.9862(5) 0.6427(3) 0.082(3) Uani 1 1 d . . .
H226 H 0.3667 1.0088 0.6674 0.099 Uiso 1 1 calc R C .
C227 C 0.3913(5) 1.0114(5) 0.5926(3) 0.078(3) Uani 1 1 d . C .
H227 H 0.3568 1.0511 0.5825 0.094 Uiso 1 1 calc R . .
C228 C 0.4355(4) 0.9795(4) 0.5569(3) 0.071(3) Uani 1 1 d . . .
H228 H 0.4314 0.9972 0.5220 0.085 Uiso 1 1 calc R C .
C229 C 0.4870(4) 0.9207(4) 0.5712(3) 0.066(2) Uani 1 1 d . C .
H229 H 0.5182 0.8994 0.5461 0.079 Uiso 1 1 calc R . .
O251 O 0.6473(3) 0.3990(2) 0.61275(17) 0.0498(12) Uani 1 1 d . C .
N251 N 0.6586(4) 0.3489(3) 0.6485(2) 0.0569(17) Uani 1 1 d . . .
O252 O 0.6895(3) 0.2949(3) 0.6379(2) 0.0716(17) Uani 1 1 d . C .
O253 O 0.6398(3) 0.3546(3) 0.69324(19) 0.0700(17) Uani 1 1 d . C .
O261 O 0.7632(2) 0.4661(2) 0.34426(17) 0.0459(12) Uani 1 1 d . C .
N261 N 0.7369(3) 0.4946(3) 0.3028(2) 0.0533(16) Uani 1 1 d . . .
O262 O 0.7754(3) 0.5061(3) 0.26323(18) 0.0667(16) Uani 1 1 d . C .
O263 O 0.6733(3) 0.5108(3) 0.3032(2) 0.0644(15) Uani 1 1 d . C .
N291 N 0.7349(3) 0.6072(3) 0.3406(2) 0.0434(14) Uani 1 1 d . C .
C291 C 0.7006(3) 0.6462(3) 0.3130(3) 0.0394(16) Uani 1 1 d . . .
C292 C 0.6568(4) 0.6971(4) 0.2775(3) 0.059(2) Uani 1 1 d . C .
N301 N 0.7941(4) 0.3658(4) 0.6343(3) 0.066(2) Uani 1 1 d . C .
C301 C 0.8348(7) 0.3183(6) 0.6487(5) 0.105(4) Uani 1 1 d . . .
C302 C 0.8855(9) 0.2542(8) 0.6721(8) 0.201(9) Uani 1 1 d . C .
C1S C 0.4001(9) 0.4830(8) 1.0221(6) 0.161(6) Uiso 1 1 d U . .
H1S1 H 0.3680 0.5246 1.0287 0.242 Uiso 1 1 calc R . .
H1S2 H 0.4473 0.4847 1.0157 0.242 Uiso 1 1 calc R . .
H1S3 H 0.3957 0.4488 1.0517 0.242 Uiso 1 1 calc R . .
C2S C 0.3828(8) 0.4682(7) 0.9742(6) 0.132(4) Uiso 1 1 d U . .
H2S1 H 0.3358 0.4649 0.9797 0.158 Uiso 1 1 calc R . .
H2S2 H 0.3879 0.5012 0.9433 0.158 Uiso 1 1 calc R . .
O3S O 0.4353(4) 0.4062(4) 0.9720(3) 0.094(2) Uiso 1 1 d U . .
C4S C 0.4229(6) 0.3805(5) 0.9344(4) 0.087(3) Uiso 1 1 d U . .
H4S1 H 0.4290 0.4082 0.9005 0.104 Uiso 1 1 calc R . .
H4S2 H 0.3751 0.3790 0.9412 0.104 Uiso 1 1 calc R . .
C5S C 0.4720(5) 0.3147(5) 0.9354(4) 0.078(3) Uiso 1 1 d U . .
H5S1 H 0.4640 0.2963 0.9096 0.118 Uiso 1 1 calc R . .
H5S2 H 0.4654 0.2875 0.9689 0.118 Uiso 1 1 calc R . .
H5S3 H 0.5192 0.3166 0.9283 0.118 Uiso 1 1 calc R . .
N6S N 0.5699(5) -0.3464(4) 0.1966(3) 0.093(3) Uiso 1 1 d DU . .
C7S C 0.5587(6) -0.3936(5) 0.2169(4) 0.091(3) Uiso 1 1 d DU . .
C8S C 0.5452(7) -0.4535(6) 0.2436(5) 0.121(4) Uiso 1 1 d DU . .
N9S N 1.0118(9) 0.1777(8) 0.1208(7) 0.095(5) Uiso 0.50 1 d PDU . .
C10S C 0.9998(9) 0.1343(8) 0.1157(7) 0.069(5) Uiso 0.50 1 d PDU . .
C11S C 0.9814(8) 0.0853(7) 0.1058(6) 0.055(4) Uiso 0.50 1 d PDU . .
N12S N 0.9185(9) 0.2266(8) 0.7876(7) 0.096(5) Uiso 0.50 1 d PDU . .
C13S C 0.9569(10) 0.1794(9) 0.8051(8) 0.085(5) Uiso 0.50 1 d PDU . .
C14S C 1.0088(10) 0.1185(9) 0.8216(8) 0.092(6) Uiso 0.50 1 d PDU . .
N15S N 0.8953(11) 0.0257(11) 0.2245(8) 0.121(7) Uiso 0.50 1 d PDU . .
C16S C 0.8716(11) 0.0105(10) 0.1975(8) 0.088(6) Uiso 0.50 1 d PDU . .
C17S C 0.8364(6) -0.0022(6) 0.1655(5) 0.037(3) Uiso 0.50 1 d PDU . .
N18S N 0.7161(16) 0.3675(15) 0.2586(9) 0.175(10) Uiso 0.50 1 d PDU D 1
C19S C 0.6969(14) 0.3560(14) 0.3010(8) 0.120(8) Uiso 0.50 1 d PDU D 1
C20S C 0.6862(9) 0.3460(9) 0.3550(7) 0.070(5) Uiso 0.50 1 d PDU D 1
N21S N 0.8408(13) 0.4413(13) 0.1129(10) 0.150(8) Uiso 0.50 1 d PDU . .
C22S C 0.7928(14) 0.4690(14) 0.1371(11) 0.133(8) Uiso 0.50 1 d PDU . .
C23S C 0.7273(14) 0.5086(14) 0.1567(12) 0.137(9) Uiso 0.50 1 d PDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Mn1 Mn1 Mn2 63.82(3) 2_655 2_655
Mn1 Mn1 Mn2 62.97(3) 2_655 .
Mn1 Mn1 Mn3 69.90(3) 2_655 .
Mn1 Mn1 O1 41.22(12) 2_655 .
Mn1 Mn1 O1 40.92(11) 2_655 2_655
Mn1 Mn1 O11 87.64(11) 2_655 .
Mn1 Mn1 O21 94.62(10) 2_655 .
Mn1 Mn1 N31 138.91(13) 2_655 .
Mn1 Mn1 O91 135.04(13) 2_655 2_655
Mn2 Mn1 Mn2 126.79(3) . 2_655
Mn2 Mn1 Mn3 75.11(3) . .
Mn2 Mn1 Mn3 87.13(3) 2_655 .
Mn2 Mn1 O1 40.96(11) . .
Mn2 Mn1 O1 94.85(11) 2_655 .
Mn2 Mn1 O1 41.65(11) 2_655 2_655
Mn2 Mn1 O1 93.87(11) . 2_655
Mn2 Mn1 O11 40.69(10) . .
Mn2 Mn1 O11 136.62(11) 2_655 .
Mn2 Mn1 O21 118.63(10) . .
Mn2 Mn1 O21 65.77(10) 2_655 .
Mn2 Mn1 N31 83.63(13) . .
Mn2 Mn1 N31 142.14(13) 2_655 .
Mn2 Mn1 O91 85.42(12) 2_655 2_655
Mn2 Mn1 O91 135.30(11) . 2_655
Mn3 Mn1 O1 41.65(11) . .
Mn3 Mn1 O1 103.07(11) . 2_655
Mn3 Mn1 O11 114.22(10) . .
Mn3 Mn1 O21 43.81(9) . .
Mn3 Mn1 N31 79.29(13) . .
Mn3 Mn1 O91 144.13(12) . 2_655
O1 Mn1 O1 82.14(17) . 2_655
O1 Mn1 O11 81.02(14) . .
O1 Mn1 O11 95.35(15) 2_655 .
O1 Mn1 O21 83.50(14) . .
O1 Mn1 O21 103.51(15) 2_655 .
O1 Mn1 N31 97.84(17) . .
O1 Mn1 N31 176.04(17) 2_655 .
O1 Mn1 O91 174.16(16) . 2_655
O1 Mn1 O91 94.29(16) 2_655 2_655
O11 Mn1 O21 153.67(15) . .
O11 Mn1 N31 80.75(17) . .
O11 Mn1 O91 94.77(15) . 2_655
O21 Mn1 N31 80.41(16) . .
O21 Mn1 O91 101.87(15) . 2_655
N31 Mn1 O91 85.40(17) . 2_655
Mn1 Mn2 Mn1 53.21(3) . 2_655
Mn1 Mn2 O1 34.90(9) . .
Mn1 Mn2 O1 35.70(10) 2_655 .
Mn1 Mn2 O2 100.45(10) . .
Mn1 Mn2 O2 140.65(11) 2_655 .
Mn1 Mn2 O11 42.49(10) . .
Mn1 Mn2 O11 80.85(11) 2_655 .
Mn1 Mn2 N81 136.02(13) . .
Mn1 Mn2 N81 120.39(13) 2_655 .
Mn1 Mn2 N91 118.30(12) . .
Mn1 Mn2 N91 71.04(12) 2_655 .
O1 Mn2 O2 105.43(15) . .
O1 Mn2 O11 76.82(14) . .
O1 Mn2 N81 155.32(17) . .
O1 Mn2 N91 84.42(15) . .
O2 Mn2 O11 98.31(15) . .
O2 Mn2 N81 98.90(16) . .
O2 Mn2 N91 108.12(16) . .
O11 Mn2 N81 95.82(16) . .
O11 Mn2 N91 150.88(17) . .
N81 Mn2 N91 92.03(18) . .
Mn1 Mn3 O1 35.33(9) . .
Mn1 Mn3 O3 114.08(10) . .
Mn1 Mn3 N11 110.08(13) . 2_655
Mn1 Mn3 O21 45.08(10) . .
Mn1 Mn3 O31 77.87(9) . .
Mn1 Mn3 O41 137.99(11) . .
O1 Mn3 O3 85.18(14) . .
O1 Mn3 N11 104.15(16) . 2_655
O1 Mn3 O21 78.63(14) . .
O1 Mn3 O31 89.88(13) . .
O1 Mn3 O41 166.91(15) . .
O3 Mn3 N11 109.87(16) . 2_655
O3 Mn3 O21 155.60(14) . .
O3 Mn3 O31 77.00(14) . .
O3 Mn3 O41 92.24(15) . .
N11 Mn3 O21 91.86(16) 2_655 .
N11 Mn3 O31 164.67(16) 2_655 .
N11 Mn3 O41 88.81(17) 2_655 .
O21 Mn3 O31 84.77(13) . .
O21 Mn3 O41 99.40(15) . .
O31 Mn3 O41 77.04(14) . .
N21 Mn4 O31 87.17(16) . .
N21 Mn4 O41 88.79(17) . .
N21 Mn4 N51 174.9(3) . .
N21 Mn4 N51' 172.1(6) . .
N21 Mn4 O241 87.43(17) . .
N21 Mn4 N271 91.1(2) . .
O31 Mn4 O41 85.65(15) . .
O31 Mn4 N51 97.8(3) . .
O31 Mn4 N51' 100.0(6) . .
O31 Mn4 O241 173.44(16) . .
O31 Mn4 N271 92.68(18) . .
O41 Mn4 N51 92.4(3) . .
O41 Mn4 N51' 88.4(7) . .
O41 Mn4 O241 97.95(17) . .
O41 Mn4 N271 178.33(19) . .
N51 Mn4 N51' 4.7(9) . .
N51 Mn4 O241 87.5(3) . .
N51 Mn4 N271 87.9(3) . .
N51' Mn4 O241 85.6(6) . .
N51' Mn4 N271 92.0(7) . .
O241 Mn4 N271 83.70(19) . .
Mn6 Mn5 O3 43.28(11) . .
Mn6 Mn5 N41 110.34(14) . .
Mn6 Mn5 O51 42.6(2) . .
Mn6 Mn5 O51' 44.6(5) . .
Mn6 Mn5 N61 74.40(12) . .
Mn6 Mn5 O231 140.73(13) . .
Mn6 Mn5 N281 129.98(14) . .
O3 Mn5 N41 95.15(17) . .
O3 Mn5 O51 81.2(3) . .
O3 Mn5 O51' 81.0(6) . .
O3 Mn5 N61 91.91(16) . .
O3 Mn5 O231 173.82(17) . .
O3 Mn5 N281 89.98(18) . .
N41 Mn5 O51 92.5(3) . .
N41 Mn5 O51' 87.3(5) . .
N41 Mn5 N61 172.88(19) . .
N41 Mn5 O231 87.24(18) . .
N41 Mn5 N281 85.9(2) . .
O51 Mn5 O51' 5.2(7) . .
O51 Mn5 N61 87.7(3) . .
O51 Mn5 O231 104.4(3) . .
O51 Mn5 N281 170.9(3) . .
O51' Mn5 N61 92.9(5) . .
O51' Mn5 O231 104.8(6) . .
O51' Mn5 N281 168.2(6) . .
N61 Mn5 O231 85.82(17) . .
N61 Mn5 N281 95.0(2) . .
O231 Mn5 N281 84.50(19) . .
Mn5 Mn6 O2 134.28(11) . .
Mn5 Mn6 O3 42.03(10) . .
Mn5 Mn6 O31 104.85(10) . .
Mn5 Mn6 O51 44.3(2) . .
Mn5 Mn6 O51' 39.9(5) . .
Mn5 Mn6 O61 82.64(11) . .
Mn5 Mn6 N71 128.37(13) . .
O2 Mn6 O3 99.58(14) . .
O2 Mn6 O31 87.78(14) . .
O2 Mn6 O51 173.9(3) . .
O2 Mn6 O51' 174.1(5) . .
O2 Mn6 O61 75.77(14) . .
O2 Mn6 N71 93.06(17) . .
O3 Mn6 O31 81.78(14) . .
O3 Mn6 O51 81.7(2) . .
O3 Mn6 O51' 75.7(4) . .
O3 Mn6 O61 94.08(15) . .
O3 Mn6 N71 166.62(17) . .
O31 Mn6 O51 98.3(3) . .
O31 Mn6 O51' 95.0(6) . .
O31 Mn6 O61 162.18(16) . .
O31 Mn6 N71 94.43(17) . .
O51 Mn6 O51' 6.4(6) . .
O51 Mn6 O61 98.2(3) . .
O51 Mn6 N71 86.2(2) . .
O51' Mn6 O61 100.8(6) . .
O51' Mn6 N71 91.9(5) . .
O61 Mn6 N71 93.26(18) . .
O2 Mn7 O61 75.71(14) . .
O2 Mn7 O71 95.73(15) . .
O2 Mn7 O81 98.93(15) . .
O2 Mn7 N101 89.7(6) . .
O2 Mn7 N10A 93.3(6) . .
O2 Mn7 N111 171.78(17) . .
O61 Mn7 O71 93.65(16) . .
O61 Mn7 O81 93.45(16) . .
O61 Mn7 N101 164.8(5) . .
O61 Mn7 N10A 168.7(5) . .
O61 Mn7 N111 96.11(17) . .
O71 Mn7 O81 164.90(15) . .
O71 Mn7 N101 83.4(6) . .
O71 Mn7 N10A 84.7(6) . .
O71 Mn7 N111 83.78(19) . .
O81 Mn7 N101 93.0(6) . .
O81 Mn7 N10A 90.8(6) . .
O81 Mn7 N111 82.22(18) . .
N101 Mn7 N10A 3.9(10) . .
N101 Mn7 N111 98.3(6) . .
N10A Mn7 N111 94.8(6) . .
Mn1 O1 Mn1 97.86(17) . 2_655
Mn1 O1 Mn2 104.13(16) . .
Mn1 O1 Mn2 102.66(16) 2_655 .
Mn1 O1 Mn3 103.02(16) . .
Mn1 O1 Mn3 116.77(17) 2_655 .
Mn2 O1 Mn3 127.68(18) . .
Mn2 O2 Mn6 114.74(17) . .
Mn2 O2 Mn7 114.57(17) . .
Mn6 O2 Mn7 97.36(15) . .
Mn3 O3 Mn5 123.94(18) . .
Mn3 O3 Mn6 107.63(16) . .
Mn5 O3 Mn6 94.69(15) . .
Mn1 O11 Mn2 96.81(15) . .
Mn1 O11 C11 127.1(3) . .
Mn2 O11 C11 133.3(3) . .
Mn3 N11 C11 122.1(4) 2_655 .
Mn3 N11 N12 133.5(4) 2_655 .
C11 N11 N12 104.4(5) . .
O11 C11 N11 120.3(5) . .
O11 C11 C12 129.2(6) . .
N11 C11 C12 110.6(5) . .
N11 N12 C13 112.5(5) . .
C11 C12 C13 105.6(6) . .
N12 C13 C12 106.9(5) . .
N12 C13 C14 121.5(6) . .
C12 C13 C14 131.5(7) . .
C13 C14 C15 118.9(7) . .
C13 C14 C19 121.1(7) . .
C15 C14 C19 120.0(7) . .
C14 C15 C16 119.1(9) . .
C15 C16 C17 120.1(10) . .
C16 C17 C18 121.3(8) . .
C17 C18 C19 118.5(10) . .
C14 C19 C18 120.9(9) . .
Mn1 O21 Mn3 91.12(14) . .
Mn1 O21 C21 123.0(3) . .
Mn3 O21 C21 125.1(4) . .
Mn4 N21 C21 136.5(4) . .
Mn4 N21 N22 118.5(4) . .
C21 N21 N22 104.9(5) . .
O21 C21 N21 122.0(5) . .
O21 C21 C22 127.7(6) . .
N21 C21 C22 110.1(5) . .
C21 C22 C23 106.0(5) . .
N21 N22 C23 112.3(5) . .
C22 C23 N22 106.6(5) . .
C22 C23 C24 130.6(6) . .
N22 C23 C24 122.7(5) . .
C23 C24 C25 121.6(6) . .
C23 C24 C29 119.4(6) . .
C25 C24 C29 118.9(6) . .
C24 C25 C26 120.3(7) . .
C25 C26 C27 120.5(7) . .
C26 C27 C28 119.5(8) . .
C27 C28 C29 120.0(8) . .
C24 C29 C28 120.8(8) . .
Mn3 O31 Mn4 88.39(13) . .
Mn3 O31 Mn6 93.30(14) . .
Mn3 O31 C31 121.2(3) . .
Mn4 O31 Mn6 117.82(17) . .
Mn4 O31 C31 119.4(3) . .
Mn6 O31 C31 112.1(3) . .
Mn1 N31 C31 138.0(4) . .
Mn1 N31 N32 113.8(4) . .
C31 N31 N32 104.8(5) . .
O31 C31 N31 120.9(5) . .
O31 C31 C32 129.4(5) . .
N31 C31 C32 109.6(5) . .
N31 N32 C33 111.8(5) . .
C31 C32 C33 107.5(6) . .
N32 C33 C32 106.2(5) . .
N32 C33 C34 120.9(6) . .
C32 C33 C34 132.9(6) . .
C33 C34 C35 120.1(7) . .
C33 C34 C39 121.8(7) . .
C35 C34 C39 118.1(7) . .
C34 C35 C36 120.9(9) . .
C35 C36 C37 120.4(11) . .
C36 C37 C38 119.9(9) . .
C37 C38 C39 119.8(10) . .
C34 C39 C38 120.7(10) . .
Mn3 O41 Mn4 102.06(16) . .
Mn3 O41 C41 125.1(4) . .
Mn4 O41 C41 128.9(4) . .
Mn5 N41 C41 132.8(4) . .
Mn5 N41 N42 122.0(4) . .
C41 N41 N42 105.0(5) . .
O41 C41 N41 120.9(5) . .
O41 C41 C42 127.9(6) . .
N41 C41 C42 111.0(5) . .
N41 N42 C43 111.5(5) . .
C41 C42 C43 105.4(6) . .
N42 C43 C42 107.0(6) . .
N42 C43 C44 121.8(6) . .
C42 C43 C44 131.2(6) . .
C43 C44 C45 119.9(6) . .
C43 C44 C49 121.1(6) . .
C45 C44 C49 119.0(6) . .
C44 C45 C46 120.3(7) . .
C45 C46 C47 120.2(7) . .
C46 C47 C48 120.1(7) . .
C47 C48 C49 119.8(8) . .
C44 C49 C48 120.6(7) . .
Mn5 O51 Mn6 93.1(3) . .
Mn5 O51 C51 120.9(4) . .
Mn6 O51 C51 135.2(7) . .
Mn4 N51 C51 129.0(7) . .
Mn4 N51 N52 120.2(7) . .
C51 N51 N52 105.0(8) . .
O51 C51 N51 123.3(9) . .
O51 C51 C52 125.7(10) . .
N51 C51 C52 110.9(8) . .
N51 N52 C53 111.0(8) . .
C51 C52 C53 104.9(8) . .
N52 C53 C52 108.2(8) . .
N52 C53 C54 121.4(9) . .
C52 C53 C54 130.4(9) . .
C53 C54 C55 120.9(10) . .
C53 C54 C59 118.9(9) . .
C55 C54 C59 120.1(9) . .
C54 C55 C56 119.6(11) . .
C55 C56 C57 118.9(11) . .
C56 C57 C58 121.5(11) . .
C57 C58 C59 118.3(12) . .
C54 C59 C58 121.6(11) . .
Mn5 O51' Mn6 95.5(7) . .
Mn5 O51' C51' 135.6(8) . .
Mn6 O51' C51' 127.6(9) . .
Mn4 N51' C51' 134.7(14) . .
Mn4 N51' N52' 119.0(14) . .
C51' N51' N52' 105.9(14) . .
O51' C51' N51' 115.4(18) . .
O51' C51' C52' 137.1(19) . .
N51' C51' C52' 107.5(14) . .
N51' N52' C53' 113.1(15) . .
C51' C52' C53' 109.1(14) . .
N52' C53' C52' 104.3(13) . .
N52' C53' C54' 120.4(16) . .
C52' C53' C54' 135.3(16) . .
C53' C54' C55' 121.5(15) . .
C53' C54' C59' 120.4(15) . .
C55' C54' C59' 118.0(14) . .
C54' C55' C56' 123.0(18) . .
C55' C56' C57' 118.4(16) . .
C56' C57' C58' 118.5(16) . .
C57' C58' C59' 121.8(18) . .
C54' C59' C58' 120.2(16) . .
Mn6 O61 Mn7 98.02(15) . .
Mn6 O61 C61 126.1(4) . .
Mn7 O61 C61 135.7(4) . .
Mn5 N61 C61 135.1(4) . .
Mn5 N61 N62 119.8(4) . .
C61 N61 N62 105.1(5) . .
O61 C61 N61 120.8(5) . .
O61 C61 C62 128.9(5) . .
N61 C61 C62 110.2(5) . .
N61 N62 C63 111.9(5) . .
C61 C62 C63 106.5(5) . .
N62 C63 C62 106.3(5) . .
N62 C63 C64 121.4(5) . .
C62 C63 C64 132.3(6) . .
C63 C64 C65 121.7(6) . .
C63 C64 C69 119.3(6) . .
C65 C64 C69 119.0(6) . .
C64 C65 C66 120.2(7) . .
C65 C66 C67 120.7(7) . .
C66 C67 C68 119.9(7) . .
C67 C68 C69 119.8(7) . .
C64 C69 C68 120.5(7) . .
Mn7 O71 C71 130.7(4) . .
Mn6 N71 C71 132.9(4) . .
Mn6 N71 N72 121.9(4) . .
C71 N71 N72 104.8(5) . .
O71 C71 N71 120.9(6) . .
O71 C71 C72 129.1(6) . .
N71 C71 C72 110.0(6) . .
N71 N72 C73 111.8(5) . .
C71 C72 C73 106.4(7) . .
N72 C73 C72 106.9(7) . .
N72 C73 C74 121.4(7) . .
C72 C73 C74 131.7(8) . .
C73 C74 C75 121.4(9) . .
C73 C74 C79 121.8(11) . .
C75 C74 C79 116.8(10) . .
C74 C75 C76 123.0(12) . .
C75 C76 C77 118.5(14) . .
C76 C77 C78 119.6(12) . .
C77 C78 C79 120.5(13) . .
C74 C79 C78 121.5(13) . .
Mn7 O81 C81 125.7(4) . .
Mn2 N81 C81 125.3(4) . .
Mn2 N81 N82 126.4(3) . .
C81 N81 N82 104.3(5) . .
O81 C81 N81 120.4(5) . .
O81 C81 C82 128.9(6) . .
N81 C81 C82 110.8(6) . .
N81 N82 C83 112.1(5) . .
C81 C82 C83 106.6(5) . .
N82 C83 C82 106.2(5) . .
N82 C83 C84 122.4(6) . .
C82 C83 C84 131.3(6) . .
C83 C84 C85 119.2(6) . .
C83 C84 C89 123.0(6) . .
C85 C84 C89 117.7(6) . .
C84 C85 C86 120.8(7) . .
C85 C86 C87 120.1(7) . .
C86 C87 C88 119.5(7) . .
C87 C88 C89 120.2(7) . .
C84 C89 C88 121.5(6) . .
Mn1 O91 C91 125.5(3) 2_655 .
Mn2 N91 C91 131.6(4) . .
Mn2 N91 N92 120.4(3) . .
C91 N91 N92 105.1(4) . .
O91 C91 N91 122.0(5) . .
O91 C91 C92 127.4(5) . .
N91 C91 C92 110.6(5) . .
N91 N92 C93 111.6(5) . .
C91 C92 C93 105.1(5) . .
N92 C93 C92 107.7(5) . .
N92 C93 C94 121.0(6) . .
C92 C93 C94 131.3(6) . .
C93 C94 C95 120.9(6) . .
C93 C94 C99 120.2(6) . .
C95 C94 C99 119.0(6) . .
C94 C95 C96 120.2(6) . .
C95 C96 C97 120.4(7) . .
C96 C97 C98 119.7(7) . .
C97 C98 C99 120.5(7) . .
C94 C99 C98 120.2(7) . .
Mn7 N101 C101 129.6(13) . .
Mn7 N101 N102 122.7(11) . .
C101 N101 N102 103.3(11) . .
N101 C101 O101 125.9(15) . .
N101 C101 C102 112.5(11) . .
O101 C101 C102 121.5(15) . .
N101 N102 C103 112.8(12) . .
C101 C102 C103 105.3(11) . .
N102 C103 C102 106.1(11) . .
N102 C103 C104 123.6(14) . .
C102 C103 C104 130.3(14) . .
C103 C104 C105 120.0(13) . .
C103 C104 C109 120.8(12) . .
C105 C104 C109 119.2(12) . .
C104 C105 C106 120.3(14) . .
C105 C106 C107 120.5(14) . .
C106 C107 C108 120.1(13) . .
C107 C108 C109 120.2(14) . .
C104 C109 C108 119.7(13) . .
Mn7 N10A C10A 131.7(13) . .
Mn7 N10A N10B 126.2(12) . .
C10A N10A N10B 102.1(11) . .
N10A C10A O10A 118.7(14) . .
N10A C10A C10B 113.4(12) . .
O10A C10A C10B 128.0(15) . .
N10A N10B C10C 113.9(12) . .
C10A C10B C10C 104.8(11) . .
N10B C10C C10B 105.8(11) . .
N10B C10C C10D 119.8(14) . .
C10B C10C C10D 134.4(14) . .
C10C C10D C10E 120.6(14) . .
C10C C10D C10I 121.8(13) . .
C10E C10D C10I 117.6(12) . .
C10D C10E C10F 119.9(14) . .
C10E C10F C10G 122.1(13) . .
C10F C10G C10H 118.1(14) . .
C10G C10H C10I 120.2(15) . .
C10D C10I C10H 122.0(14) . .
Mn7 N111 C111 133.8(5) . .
Mn7 N111 N112 118.8(4) . .
C111 N111 N112 104.2(5) . .
O111 C111 N111 121.1(6) . .
O111 C111 C112 127.4(7) . .
N111 C111 C112 111.5(7) . .
N111 N112 C113 112.4(6) . .
C111 C112 C113 106.0(7) . .
N112 C113 C112 106.0(7) . .
N112 C113 C114 121.6(8) . .
C112 C113 C114 132.5(7) . .
C113 C114 C115 122.4(8) . .
C113 C114 C119 120.3(10) . .
C115 C114 C119 117.2(9) . .
C114 C115 C116 122.7(11) . .
C115 C116 C117 118.1(14) . .
C116 C117 C118 122.3(12) . .
C117 C118 C119 119.5(11) . .
C114 C119 C118 120.2(12) . .
Mn5 O231 N231 124.7(4) . .
O231 N231 O232 119.5(5) . .
O231 N231 O233 118.2(6) . .
O232 N231 O233 122.3(6) . .
Mn4 O241 N241 123.6(4) . .
O241 N241 O242 119.2(6) . .
O241 N241 O243 120.1(6) . .
O242 N241 O243 120.8(7) . .
Mn4 N271 C271 173.8(7) . .
N271 C271 C272 175.5(13) . .
Mn5 N281 C281 150.0(5) . .
N281 C281 C282 177.6(7) . .
Mn8 Mn8 Mn9 63.70(3) 2_766 2_766
Mn8 Mn8 Mn9 62.78(3) 2_766 .
Mn8 Mn8 Mn10 69.64(4) 2_766 .
Mn8 Mn8 O4 41.18(11) 2_766 .
Mn8 Mn8 O4 40.85(12) 2_766 2_766
Mn8 Mn8 O121 88.38(11) 2_766 .
Mn8 Mn8 O131 93.77(11) 2_766 .
Mn8 Mn8 N141 139.76(14) 2_766 .
Mn8 Mn8 O201 134.32(13) 2_766 2_766
Mn9 Mn8 Mn9 126.49(3) . 2_766
Mn9 Mn8 Mn10 75.76(3) . .
Mn9 Mn8 Mn10 86.18(3) 2_766 .
Mn9 Mn8 O4 41.11(13) . .
Mn9 Mn8 O4 94.53(12) 2_766 .
Mn9 Mn8 O4 41.85(13) 2_766 2_766
Mn9 Mn8 O4 93.47(12) . 2_766
Mn9 Mn8 O121 40.61(11) . .
Mn9 Mn8 O121 137.71(11) 2_766 .
Mn9 Mn8 O131 119.41(11) . .
Mn9 Mn8 O131 64.18(10) 2_766 .
Mn9 Mn8 N141 85.88(14) . .
Mn9 Mn8 N141 139.69(15) 2_766 .
Mn9 Mn8 O201 85.48(12) 2_766 2_766
Mn9 Mn8 O201 134.81(13) . 2_766
Mn10 Mn8 O4 41.76(13) . .
Mn10 Mn8 O4 102.57(13) . 2_766
Mn10 Mn8 O121 114.50(12) . .
Mn10 Mn8 O131 43.82(10) . .
Mn10 Mn8 N141 79.02(14) . .
Mn10 Mn8 O201 144.71(14) . 2_766
O4 Mn8 O4 82.03(18) . 2_766
O4 Mn8 O121 81.28(17) . .
O4 Mn8 O121 96.21(17) 2_766 .
O4 Mn8 O131 83.48(17) . .
O4 Mn8 O131 102.22(16) 2_766 .
O4 Mn8 N141 98.61(18) . .
O4 Mn8 N141 178.1(2) 2_766 .
O4 Mn8 O201 173.38(19) . 2_766
O4 Mn8 O201 93.68(17) 2_766 2_766
O121 Mn8 O131 154.15(16) . .
O121 Mn8 N141 82.13(18) . .
O121 Mn8 O201 94.24(17) . 2_766
O131 Mn8 N141 79.66(18) . .
O131 Mn8 O201 102.41(17) . 2_766
N141 Mn8 O201 85.53(18) . 2_766
Mn8 Mn9 Mn8 53.51(3) . 2_766
Mn8 Mn9 O4 35.12(10) . .
Mn8 Mn9 O4 35.98(10) 2_766 .
Mn8 Mn9 O5 99.69(11) . .
Mn8 Mn9 O5 139.14(12) 2_766 .
Mn8 Mn9 O121 42.78(12) . .
Mn8 Mn9 O121 82.21(11) 2_766 .
Mn8 Mn9 N191 136.13(14) . .
Mn8 Mn9 N191 121.67(13) 2_766 .
Mn8 Mn9 N201 119.14(13) . .
Mn8 Mn9 N201 71.15(12) 2_766 .
O4 Mn9 O5 103.74(16) . .
O4 Mn9 O121 77.49(16) . .
O4 Mn9 N191 156.79(17) . .
O4 Mn9 N201 85.21(17) . .
O5 Mn9 O121 97.54(15) . .
O5 Mn9 N191 99.10(17) . .
O5 Mn9 N201 107.70(17) . .
O121 Mn9 N191 95.59(19) . .
O121 Mn9 N201 152.19(17) . .
N191 Mn9 N201 91.81(19) . .
Mn8 Mn10 O4 35.46(10) . .
Mn8 Mn10 O6 112.88(12) . .
Mn8 Mn10 N121 111.13(16) . 2_766
Mn8 Mn10 O131 45.55(12) . .
Mn8 Mn10 O141 77.58(10) . .
Mn8 Mn10 O151 137.0(4) . .
Mn8 Mn10 O15A 141.1(10) . .
O4 Mn10 O6 83.30(16) . .
O4 Mn10 N121 103.30(18) . 2_766
O4 Mn10 O131 79.10(15) . .
O4 Mn10 O141 89.74(14) . .
O4 Mn10 O151 165.5(3) . .
O4 Mn10 O15A 169.0(6) . .
O6 Mn10 N121 106.11(18) . 2_766
O6 Mn10 O131 155.99(17) . .
O6 Mn10 O141 78.55(14) . .
O6 Mn10 O151 94.2(5) . .
O6 Mn10 O15A 92.5(10) . .
N121 Mn10 O131 93.81(18) 2_766 .
N121 Mn10 O141 166.50(19) 2_766 .
N121 Mn10 O151 91.1(3) 2_766 .
N121 Mn10 O15A 87.6(6) 2_766 .
O131 Mn10 O141 85.13(14) . .
O131 Mn10 O151 98.8(5) . .
O131 Mn10 O15A 101.8(11) . .
O141 Mn10 O151 75.8(3) . .
O141 Mn10 O15A 79.5(6) . .
O151 Mn10 O15A 4.4(11) . .
N131 Mn11 O141 88.26(18) . .
N131 Mn11 O151 86.1(4) . .
N131 Mn11 O15A 88.6(8) . .
N131 Mn11 N161 170.6(2) . .
N131 Mn11 O261 84.83(18) . .
N131 Mn11 N291 95.82(19) . .
O141 Mn11 O151 84.7(5) . .
O141 Mn11 O15A 87.7(10) . .
O141 Mn11 N161 99.82(18) . .
O141 Mn11 O261 172.75(16) . .
O141 Mn11 N291 95.41(19) . .
O151 Mn11 O15A 3.9(9) . .
O151 Mn11 N161 89.9(3) . .
O151 Mn11 O261 96.9(5) . .
O151 Mn11 N291 178.1(4) . .
O15A Mn11 N161 87.0(7) . .
O15A Mn11 O261 94.3(11) . .
O15A Mn11 N291 174.6(6) . .
N161 Mn11 O261 87.26(18) . .
N161 Mn11 N291 88.18(19) . .
O261 Mn11 N291 83.15(19) . .
Mn13 Mn12 O6 43.24(11) . .
Mn13 Mn12 N151 109.2(3) . .
Mn13 Mn12 N15A 113.4(8) . .
Mn13 Mn12 O161 42.93(12) . .
Mn13 Mn12 N171 74.50(13) . .
Mn13 Mn12 O251 137.93(13) . .
Mn13 Mn12 N301 131.47(19) . .
O6 Mn12 N151 94.0(3) . .
O6 Mn12 N15A 98.3(7) . .
O6 Mn12 O161 80.09(16) . .
O6 Mn12 N171 91.13(18) . .
O6 Mn12 O251 176.90(17) . .
O6 Mn12 N301 92.9(2) . .
N151 Mn12 N15A 4.6(10) . .
N151 Mn12 O161 88.8(3) . .
N151 Mn12 N171 174.9(3) . .
N151 Mn12 O251 88.1(3) . .
N151 Mn12 N301 89.6(4) . .
N15A Mn12 O161 91.0(7) . .
N15A Mn12 N171 170.5(8) . .
N15A Mn12 O251 83.7(7) . .
N15A Mn12 N301 87.9(7) . .
O161 Mn12 N171 91.84(17) . .
O161 Mn12 O251 102.26(18) . .
O161 Mn12 N301 172.7(2) . .
N171 Mn12 O251 86.79(19) . .
N171 Mn12 N301 90.4(2) . .
O251 Mn12 N301 84.9(2) . .
Mn12 Mn13 O5 132.66(10) . .
Mn12 Mn13 O6 41.37(11) . .
Mn12 Mn13 O141 105.15(11) . .
Mn12 Mn13 O161 42.53(11) . .
Mn12 Mn13 O171 82.55(11) . .
Mn12 Mn13 N181 128.86(14) . .
O5 Mn13 O6 98.21(15) . .
O5 Mn13 O141 87.05(15) . .
O5 Mn13 O161 175.00(15) . .
O5 Mn13 O171 75.56(15) . .
O5 Mn13 N181 94.58(17) . .
O6 Mn13 O141 82.40(14) . .
O6 Mn13 O161 78.05(16) . .
O6 Mn13 O171 93.28(15) . .
O6 Mn13 N181 166.45(19) . .
O141 Mn13 O161 95.67(16) . .
O141 Mn13 O171 161.35(16) . .
O141 Mn13 N181 93.86(16) . .
O161 Mn13 O171 101.19(16) . .
O161 Mn13 N181 89.43(18) . .
O171 Mn13 N181 94.22(17) . .
O5 Mn14 O171 76.25(15) . .
O5 Mn14 O181 94.92(15) . .
O5 Mn14 O191 98.54(15) . .
O5 Mn14 N211 88.91(17) . .
O5 Mn14 N221 175.57(18) . .
O171 Mn14 O181 97.40(16) . .
O171 Mn14 O191 91.67(16) . .
O171 Mn14 N211 164.96(17) . .
O171 Mn14 N221 100.15(17) . .
O181 Mn14 O191 165.24(16) . .
O181 Mn14 N211 81.23(17) . .
O181 Mn14 N221 82.92(17) . .
O191 Mn14 N211 92.96(17) . .
O191 Mn14 N221 84.05(17) . .
N211 Mn14 N221 94.56(19) . .
Mn8 O4 Mn8 97.97(18) . 2_766
Mn8 O4 Mn9 103.77(19) . .
Mn8 O4 Mn9 102.17(18) 2_766 .
Mn8 O4 Mn10 102.78(18) . .
Mn8 O4 Mn10 116.07(19) 2_766 .
Mn9 O4 Mn10 129.11(18) . .
Mn9 O5 Mn13 115.87(18) . .
Mn9 O5 Mn14 115.09(18) . .
Mn13 O5 Mn14 96.54(15) . .
Mn10 O6 Mn12 122.5(2) . .
Mn10 O6 Mn13 107.15(16) . .
Mn12 O6 Mn13 95.40(16) . .
Mn10 N121 C121 122.5(5) 2_766 .
Mn10 N121 N122 132.6(4) 2_766 .
C121 N121 N122 104.9(5) . .
Mn8 O121 Mn9 96.61(19) . .
Mn8 O121 C121 123.1(4) . .
Mn9 O121 C121 137.5(4) . .
N121 C121 O121 119.9(6) . .
N121 C121 C122 111.3(7) . .
O121 C121 C122 128.6(6) . .
C121 C122 C123 105.3(6) . .
N121 N122 C123 110.5(6) . .
C122 C123 N122 107.9(6) . .
C122 C123 C124 130.5(8) . .
N122 C123 C124 121.5(9) . .
C123 C124 C125 118.4(11) . .
C123 C124 C129 118.9(11) . .
C125 C124 C129 122.6(11) . .
C124 C125 C126 119.6(16) . .
C125 C126 C127 114.2(16) . .
C126 C127 C128 126.9(16) . .
C127 C128 C129 112.7(17) . .
C124 C129 C128 122.9(16) . .
Mn8 O131 Mn10 90.63(15) . .
Mn8 O131 C131 125.6(4) . .
Mn10 O131 C131 123.7(4) . .
Mn11 N131 C131 136.1(4) . .
Mn11 N131 N132 119.1(4) . .
C131 N131 N132 104.8(5) . .
O131 C131 N131 122.8(5) . .
O131 C131 C132 126.8(6) . .
N131 C131 C132 110.2(5) . .
N131 N132 C133 112.4(5) . .
C131 C132 C133 106.0(6) . .
N132 C133 C132 106.4(5) . .
N132 C133 C134 122.9(6) . .
C132 C133 C134 130.6(6) . .
C133 C134 C135 121.6(6) . .
C133 C134 C139 119.4(6) . .
C135 C134 C139 119.0(6) . .
C134 C135 C136 120.3(8) . .
C135 C136 C137 119.4(8) . .
C136 C137 C138 120.8(8) . .
C137 C138 C139 119.8(8) . .
C134 C139 C138 120.7(8) . .
Mn10 O141 Mn11 88.96(14) . .
Mn10 O141 Mn13 91.77(13) . .
Mn10 O141 C141 121.3(3) . .
Mn11 O141 Mn13 117.43(18) . .
Mn11 O141 C141 118.9(3) . .
Mn13 O141 C141 113.3(3) . .
Mn8 N141 C141 137.6(4) . .
Mn8 N141 N142 112.5(4) . .
C141 N141 N142 105.5(5) . .
O141 C141 N141 120.6(5) . .
O141 C141 C142 130.0(5) . .
N141 C141 C142 109.4(6) . .
N141 N142 C143 112.0(5) . .
C141 C142 C143 107.0(5) . .
N142 C143 C142 106.1(5) . .
N142 C143 C144 120.2(6) . .
C142 C143 C144 133.7(6) . .
C143 C144 C145 120.8(6) . .
C143 C144 C149 119.7(6) . .
C145 C144 C149 119.5(6) . .
C144 C145 C146 120.6(7) . .
C145 C146 C147 120.8(8) . .
C146 C147 C148 119.5(8) . .
C147 C148 C149 120.1(8) . .
C144 C149 C148 119.4(7) . .
Mn10 O151 Mn11 104.3(4) . .
Mn10 O151 C151 121.8(8) . .
Mn11 O151 C151 130.5(5) . .
Mn12 N151 C151 132.8(7) . .
Mn12 N151 N152 121.5(7) . .
C151 N151 N152 104.4(8) . .
O151 C151 N151 121.4(10) . .
O151 C151 C152 128.2(10) . .
N151 C151 C152 110.4(8) . .
N151 N152 C153 112.5(8) . .
C151 C152 C153 105.9(8) . .
N152 C153 C152 106.7(8) . .
N152 C153 C154 121.1(8) . .
C152 C153 C154 132.2(9) . .
C153 C154 C155 118.8(8) . .
C153 C154 C159 121.7(8) . .
C155 C154 C159 119.5(9) . .
C154 C155 C156 119.9(10) . .
C155 C156 C157 119.5(10) . .
C156 C157 C158 120.4(10) . .
C157 C158 C159 119.8(10) . .
C154 C159 C158 120.8(10) . .
Mn10 O15A Mn11 96.3(9) . .
Mn10 O15A C15A 135(2) . .
Mn11 O15A C15A 124.7(14) . .
Mn12 N15A C15A 124.8(16) . .
Mn12 N15A N15B 122.9(15) . .
C15A N15A N15B 103.0(15) . .
O15A C15A N15A 118(2) . .
O15A C15A C15B 131(2) . .
N15A C15A C15B 111.0(15) . .
N15A N15B C15C 114.0(15) . .
C15A C15B C15C 106.4(14) . .
N15B C15C C15B 105.6(14) . .
N15B C15C C15D 121.9(16) . .
C15B C15C C15D 132.5(16) . .
C15C C15D C15E 119.1(15) . .
C15C C15D C15I 122.5(15) . .
C15E C15D C15I 118.4(14) . .
C15D C15E C15F 121.6(16) . .
C15E C15F C15G 119.6(16) . .
C15F C15G C15H 118.4(16) . .
C15G C15H C15I 121.4(17) . .
C15D C15I C15H 120.6(16) . .
Mn12 O161 Mn13 94.54(17) . .
Mn12 O161 C161 118.4(4) . .
Mn13 O161 C161 139.2(4) . .
Mn11 N161 C161 124.6(4) . .
Mn11 N161 N162 117.9(4) . .
C161 N161 N162 104.8(5) . .
O161 C161 N161 120.7(6) . .
O161 C161 C162 128.8(6) . .
N161 C161 C162 110.6(6) . .
N161 N162 C163 111.4(5) . .
C161 C162 C163 106.1(6) . .
N162 C163 C162 107.0(6) . .
N162 C163 C164 121.7(6) . .
C162 C163 C164 131.2(6) . .
C163 C164 C165 121.0(6) . .
C163 C164 C169 118.4(6) . .
C165 C164 C169 120.6(7) . .
C164 C165 C166 119.6(7) . .
C165 C166 C167 120.5(8) . .
C166 C167 C168 119.0(8) . .
C167 C168 C169 121.1(8) . .
C164 C169 C168 119.1(7) . .
Mn13 O171 Mn14 96.27(15) . .
Mn13 O171 C171 125.8(4) . .
Mn14 O171 C171 137.8(4) . .
Mn12 N171 C171 135.9(4) . .
Mn12 N171 N172 119.6(4) . .
C171 N171 N172 104.6(5) . .
O171 C171 N171 120.3(5) . .
O171 C171 C172 128.9(6) . .
N171 C171 C172 110.8(5) . .
N171 N172 C173 111.6(5) . .
C171 C172 C173 105.6(6) . .
N172 C173 C172 107.4(5) . .
N172 C173 C174 120.6(6) . .
C172 C173 C174 132.0(6) . .
C173 C174 C175 121.2(6) . .
C173 C174 C179 119.8(6) . .
C175 C174 C179 118.9(6) . .
C174 C175 C176 120.8(7) . .
C175 C176 C177 120.0(8) . .
C176 C177 C178 120.3(7) . .
C177 C178 C179 119.4(8) . .
C174 C179 C178 120.5(7) . .
Mn14 O181 C181 130.0(4) . .
Mn13 N181 C181 132.9(4) . .
Mn13 N181 N182 122.3(4) . .
C181 N181 N182 104.8(5) . .
O181 C181 N181 121.5(5) . .
O181 C181 C182 128.2(6) . .
N181 C181 C182 110.3(6) . .
N181 N182 C183 112.6(5) . .
C181 C182 C183 105.7(5) . .
N182 C183 C182 106.7(6) . .
N182 C183 C184 121.5(6) . .
C182 C183 C184 131.7(6) . .
C183 C184 C185 121.5(6) . .
C183 C184 C189 120.3(6) . .
C185 C184 C189 118.3(7) . .
C184 C185 C186 121.0(7) . .
C185 C186 C187 119.9(8) . .
C186 C187 C188 119.5(7) . .
C187 C188 C189 120.4(7) . .
C184 C189 C188 121.0(7) . .
Mn14 O191 C191 123.7(3) . .
Mn9 N191 C191 127.3(4) . .
Mn9 N191 N192 126.5(4) . .
C191 N191 N192 104.1(5) . .
O191 C191 N191 118.7(6) . .
O191 C191 C192 130.7(6) . .
N191 C191 C192 110.6(6) . .
N191 N192 C193 112.2(5) . .
C191 C192 C193 106.4(6) . .
N192 C193 C192 106.5(6) . .
N192 C193 C194 123.4(6) . .
C192 C193 C194 130.1(6) . .
C193 C194 C195 122.2(7) . .
C193 C194 C199 119.4(7) . .
C195 C194 C199 118.3(7) . .
C194 C195 C196 121.3(7) . .
C195 C196 C197 120.4(8) . .
C196 C197 C198 118.9(8) . .
C197 C198 C199 120.2(8) . .
C194 C199 C198 120.9(8) . .
Mn8 O201 C201 126.0(4) 2_766 .
Mn9 N201 C201 131.5(4) . .
Mn9 N201 N202 121.8(4) . .
C201 N201 N202 105.4(5) . .
O201 C201 N201 122.6(5) . .
O201 C201 C202 127.8(5) . .
N201 C201 C202 109.6(5) . .
N201 N202 C203 111.5(5) . .
C201 C202 C203 106.4(5) . .
N202 C203 C202 107.0(5) . .
N202 C203 C204 121.8(5) . .
C202 C203 C204 131.1(6) . .
C203 C204 C205 121.8(6) . .
C203 C204 C209 119.4(6) . .
C205 C204 C209 118.8(6) . .
C204 C205 C206 121.1(7) . .
C205 C206 C207 120.2(8) . .
C206 C207 C208 119.4(7) . .
C207 C208 C209 120.6(8) . .
C204 C209 C208 119.9(8) . .
Mn14 N211 C211 130.4(5) . .
Mn14 N211 N212 126.1(4) . .
C211 N211 N212 103.5(5) . .
O211 C211 N211 122.4(6) . .
O211 C211 C212 125.7(6) . .
N211 C211 C212 111.9(6) . .
N211 N212 C213 112.8(6) . .
C211 C212 C213 105.4(6) . .
N212 C213 C212 106.4(6) . .
N212 C213 C214 121.3(7) . .
C212 C213 C214 132.3(7) . .
C213 C214 C215 118.4(9) . .
C213 C214 C219 124.6(8) . .
C215 C214 C219 116.9(9) . .
C214 C215 C216 118.6(11) . .
C215 C216 C217 120.8(11) . .
C216 C217 C218 119.4(11) . .
C217 C218 C219 120.4(11) . .
C214 C219 C218 123.7(9) . .
Mn14 N221 C221 136.5(4) . .
Mn14 N221 N222 117.1(4) . .
C221 N221 N222 105.1(5) . .
N221 C221 O221 121.8(5) . .
N221 C221 C222 110.8(5) . .
O221 C221 C222 127.4(6) . .
N221 N222 C223 112.5(5) . .
C221 C222 C223 105.4(6) . .
N222 C223 C222 106.1(6) . .
N222 C223 C224 122.0(6) . .
C222 C223 C224 131.7(6) . .
C223 C224 C225 119.8(7) . .
C223 C224 C229 121.5(6) . .
C225 C224 C229 118.5(7) . .
C224 C225 C226 120.5(8) . .
C225 C226 C227 120.7(8) . .
C226 C227 C228 119.8(8) . .
C227 C228 C229 120.7(8) . .
C224 C229 C228 119.8(7) . .
Mn12 O251 N251 120.9(5) . .
O251 N251 O252 119.3(6) . .
O251 N251 O253 120.0(6) . .
O252 N251 O253 120.7(6) . .
Mn11 O261 N261 124.9(4) . .
O261 N261 O262 119.1(6) . .
O261 N261 O263 119.6(6) . .
O262 N261 O263 121.4(6) . .
Mn11 N291 C291 164.1(6) . .
N291 C291 C292 179.3(8) . .
Mn12 N301 C301 157.6(9) . .
N301 C301 C302 175.3(15) . .
C1S C2S O3S 99.8(11) . .
C2S O3S C4S 108.4(9) . .
O3S C4S C5S 108.5(9) . .
N6S C7S C8S 178.7(14) . .
N9S C10S C11S 174(2) . .
N12S C13S C14S 174(2) . .
N15S C16S C17S 174(2) . .
N18S C19S C20S 167(3) . .
N21S C22S C23S 167(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Mn1 2.8732(17) 2_655
Mn1 Mn2 3.2198(12) .
Mn1 Mn2 3.1958(12) 2_655
Mn1 Mn3 3.2014(12) .
Mn1 O1 1.900(4) .
Mn1 O1 1.911(4) 2_655
Mn1 O11 2.190(4) .
Mn1 O21 2.267(4) .
Mn1 N31 2.089(5) .
Mn1 O91 1.925(4) 2_655
Mn2 Mn1 3.1958(12) 2_655
Mn2 O1 2.177(4) .
Mn2 O2 2.098(4) .
Mn2 O11 2.114(4) .
Mn2 N81 2.170(5) .
Mn2 N91 2.222(5) .
Mn3 O1 2.184(4) .
Mn3 O3 2.122(4) .
Mn3 N11 2.228(5) 2_655
Mn3 O21 2.217(4) .
Mn3 O31 2.517(4) .
Mn3 O41 2.147(4) .
Mn4 N21 2.202(5) .
Mn4 O31 2.200(4) .
Mn4 O41 2.093(4) .
Mn4 N51 2.248(10) .
Mn4 N51' 2.20(2) .
Mn4 O241 2.225(4) .
Mn4 N271 2.273(6) .
Mn5 Mn6 3.1727(12) .
Mn5 O3 2.131(4) .
Mn5 N41 2.187(5) .
Mn5 O51 2.221(8) .
Mn5 O51' 2.044(18) .
Mn5 N61 2.182(5) .
Mn5 O231 2.232(4) .
Mn5 N281 2.336(6) .
Mn6 O2 2.217(4) .
Mn6 O3 2.182(4) .
Mn6 O31 2.254(4) .
Mn6 O51 2.150(9) .
Mn6 O51' 2.238(19) .
Mn6 O61 2.144(4) .
Mn6 N71 2.223(5) .
Mn7 O2 2.156(4) .
Mn7 O61 2.208(4) .
Mn7 O71 2.218(5) .
Mn7 O81 2.187(4) .
Mn7 N101 2.342(17) .
Mn7 N10A 2.335(17) .
Mn7 N111 2.213(5) .
O1 Mn1 1.911(4) 2_655
O11 C11 1.308(7) .
N11 Mn3 2.228(5) 2_655
N11 C11 1.339(8) .
N11 N12 1.368(7) .
C11 C12 1.418(8) .
N12 C13 1.346(8) .
C12 C13 1.365(9) .
C13 C14 1.474(9) .
C14 C15 1.396(11) .
C14 C19 1.382(11) .
C15 C16 1.396(12) .
C16 C17 1.376(15) .
C17 C18 1.385(15) .
C18 C19 1.395(11) .
O21 C21 1.335(7) .
N21 C21 1.348(8) .
N21 N22 1.373(7) .
C21 C22 1.411(8) .
C22 C23 1.382(8) .
N22 C23 1.345(8) .
C23 C24 1.472(8) .
C24 C25 1.383(9) .
C24 C29 1.377(10) .
C25 C26 1.385(10) .
C26 C27 1.369(12) .
C27 C28 1.382(12) .
C28 C29 1.382(11) .
O31 C31 1.334(7) .
N31 C31 1.353(7) .
N31 N32 1.371(7) .
C31 C32 1.400(8) .
N32 C33 1.360(8) .
C32 C33 1.358(9) .
C33 C34 1.474(9) .
C34 C35 1.351(11) .
C34 C39 1.380(11) .
C35 C36 1.396(12) .
C36 C37 1.346(15) .
C37 C38 1.354(15) .
C38 C39 1.393(12) .
O41 C41 1.348(7) .
N41 C41 1.332(8) .
N41 N42 1.371(7) .
C41 C42 1.397(9) .
N42 C43 1.342(8) .
C42 C43 1.381(9) .
C43 C44 1.473(9) .
C44 C45 1.392(10) .
C44 C49 1.392(10) .
C45 C46 1.376(10) .
C46 C47 1.387(11) .
C47 C48 1.379(11) .
C48 C49 1.383(10) .
O51 C51 1.289(9) .
N51 C51 1.352(10) .
N51 N52 1.381(9) .
C51 C52 1.420(12) .
N52 C53 1.359(11) .
C52 C53 1.377(12) .
C53 C54 1.474(12) .
C54 C55 1.374(13) .
C54 C59 1.390(16) .
C55 C56 1.385(13) .
C56 C57 1.409(19) .
C57 C58 1.370(15) .
C58 C59 1.369(13) .
O51' C51' 1.340(15) .
N51' C51' 1.369(16) .
N51' N52' 1.391(16) .
C51' C52' 1.431(17) .
N52' C53' 1.367(17) .
C52' C53' 1.397(18) .
C53' C54' 1.493(17) .
C54' C55' 1.377(17) .
C54' C59' 1.39(2) .
C55' C56' 1.376(17) .
C56' C57' 1.41(2) .
C57' C58' 1.384(18) .
C58' C59' 1.369(17) .
O61 C61 1.320(7) .
N61 C61 1.349(8) .
N61 N62 1.372(7) .
C61 C62 1.398(8) .
N62 C63 1.353(8) .
C62 C63 1.382(9) .
C63 C64 1.472(8) .
C64 C65 1.382(9) .
C64 C69 1.377(9) .
C65 C66 1.387(9) .
C66 C67 1.347(10) .
C67 C68 1.388(11) .
C68 C69 1.382(10) .
O71 C71 1.326(8) .
N71 C71 1.344(8) .
N71 N72 1.371(7) .
C71 C72 1.394(10) .
N72 C73 1.336(10) .
C72 C73 1.368(10) .
C73 C74 1.466(12) .
C74 C75 1.385(16) .
C74 C79 1.382(15) .
C75 C76 1.410(15) .
C76 C77 1.374(18) .
C77 C78 1.39(2) .
C78 C79 1.393(16) .
O81 C81 1.325(7) .
N81 C81 1.351(8) .
N81 N82 1.378(7) .
C81 C82 1.393(9) .
N82 C83 1.355(8) .
C82 C83 1.378(9) .
C83 C84 1.466(9) .
C84 C85 1.392(9) .
C84 C89 1.379(9) .
C85 C86 1.376(11) .
C86 C87 1.378(11) .
C87 C88 1.370(10) .
C88 C89 1.372(10) .
O91 Mn1 1.925(4) 2_655
O91 C91 1.319(7) .
N91 C91 1.352(7) .
N91 N92 1.377(6) .
C91 C92 1.412(8) .
N92 C93 1.343(7) .
C92 C93 1.389(9) .
C93 C94 1.490(8) .
C94 C95 1.391(9) .
C94 C99 1.376(9) .
C95 C96 1.387(9) .
C96 C97 1.375(11) .
C97 C98 1.365(11) .
C98 C99 1.399(10) .
N101 C101 1.313(13) .
N101 N102 1.372(12) .
O101 C101 1.349(13) .
C101 C102 1.409(14) .
N102 C103 1.356(13) .
C102 C103 1.358(15) .
C103 C104 1.474(14) .
C104 C105 1.369(18) .
C104 C109 1.41(2) .
C105 C106 1.402(18) .
C106 C107 1.35(2) .
C107 C108 1.401(18) .
C108 C109 1.370(16) .
N10A C10A 1.324(13) .
N10A N10B 1.370(12) .
O10A C10A 1.350(13) .
C10A C10B 1.410(14) .
N10B C10C 1.357(13) .
C10B C10C 1.365(15) .
C10C C10D 1.476(14) .
C10D C10E 1.378(17) .
C10D C10I 1.39(2) .
C10E C10F 1.401(17) .
C10F C10G 1.36(2) .
C10G C10H 1.391(18) .
C10H C10I 1.374(17) .
O111 C111 1.350(9) .
N111 C111 1.326(9) .
N111 N112 1.371(8) .
C111 C112 1.406(10) .
N112 C113 1.360(9) .
C112 C113 1.367(11) .
C113 C114 1.460(11) .
C114 C115 1.365(14) .
C114 C119 1.395(12) .
C115 C116 1.388(13) .
C116 C117 1.349(17) .
C117 C118 1.344(19) .
C118 C119 1.399(15) .
O231 N231 1.299(7) .
N231 O232 1.236(7) .
N231 O233 1.236(7) .
O241 N241 1.278(8) .
N241 O242 1.247(8) .
N241 O243 1.238(8) .
N271 C271 1.099(10) .
C271 C272 1.499(15) .
N281 C281 1.156(9) .
C281 C282 1.456(11) .
Mn8 Mn8 2.8747(17) 2_766
Mn8 Mn9 3.2054(12) .
Mn8 Mn9 3.1796(12) 2_766
Mn8 Mn10 3.1918(14) .
Mn8 O4 1.899(4) .
Mn8 O4 1.911(4) 2_766
Mn8 O121 2.192(5) .
Mn8 O131 2.279(5) .
Mn8 N141 2.088(5) .
Mn8 O201 1.925(4) 2_766
Mn9 Mn8 3.1796(12) 2_766
Mn9 O4 2.170(4) .
Mn9 O5 2.086(4) .
Mn9 O121 2.100(4) .
Mn9 N191 2.169(5) .
Mn9 N201 2.230(5) .
Mn10 O4 2.180(5) .
Mn10 O6 2.113(4) .
Mn10 N121 2.222(5) 2_766
Mn10 O131 2.210(4) .
Mn10 O141 2.516(4) .
Mn10 O151 2.114(14) .
Mn10 O15A 2.22(3) .
Mn11 N131 2.216(5) .
Mn11 O141 2.180(4) .
Mn11 O151 2.066(11) .
Mn11 O15A 2.21(3) .
Mn11 N161 2.251(5) .
Mn11 O261 2.258(5) .
Mn11 N291 2.281(6) .
Mn12 Mn13 3.1696(13) .
Mn12 O6 2.104(4) .
Mn12 N151 2.179(11) .
Mn12 N15A 2.33(2) .
Mn12 O161 2.149(4) .
Mn12 N171 2.196(5) .
Mn12 O251 2.231(5) .
Mn12 N301 2.282(7) .
Mn13 O5 2.211(4) .
Mn13 O6 2.181(4) .
Mn13 O141 2.292(4) .
Mn13 O161 2.166(5) .
Mn13 O171 2.177(4) .
Mn13 N181 2.176(5) .
Mn14 O5 2.155(4) .
Mn14 O171 2.198(4) .
Mn14 O181 2.194(4) .
Mn14 O191 2.211(4) .
Mn14 N211 2.409(5) .
Mn14 N221 2.198(5) .
O4 Mn8 1.911(4) 2_766
N121 Mn10 2.222(5) 2_766
N121 C121 1.342(8) .
N121 N122 1.361(8) .
O121 C121 1.309(8) .
C121 C122 1.394(9) .
C122 C123 1.354(12) .
N122 C123 1.367(10) .
C123 C124 1.455(12) .
C124 C125 1.403(17) .
C124 C129 1.378(18) .
C125 C126 1.405(17) .
C126 C127 1.49(2) .
C127 C128 1.38(2) .
C128 C129 1.437(17) .
O131 C131 1.339(7) .
N131 C131 1.348(8) .
N131 N132 1.371(7) .
C131 C132 1.413(9) .
N132 C133 1.349(8) .
C132 C133 1.382(9) .
C133 C134 1.471(9) .
C134 C135 1.387(10) .
C134 C139 1.396(10) .
C135 C136 1.391(10) .
C136 C137 1.389(13) .
C137 C138 1.369(12) .
C138 C139 1.380(10) .
O141 C141 1.324(7) .
N141 C141 1.343(8) .
N141 N142 1.369(7) .
C141 C142 1.415(8) .
N142 C143 1.359(8) .
C142 C143 1.369(9) .
C143 C144 1.463(9) .
C144 C145 1.360(9) .
C144 C149 1.405(10) .
C145 C146 1.390(11) .
C146 C147 1.362(12) .
C147 C148 1.388(12) .
C148 C149 1.392(12) .
O151 C151 1.324(10) .
N151 C151 1.353(10) .
N151 N152 1.363(10) .
C151 C152 1.401(12) .
N152 C153 1.344(11) .
C152 C153 1.376(12) .
C153 C154 1.480(12) .
C154 C155 1.379(12) .
C154 C159 1.386(13) .
C155 C156 1.400(13) .
C156 C157 1.386(16) .
C157 C158 1.374(13) .
C158 C159 1.375(12) .
O15A C15A 1.335(16) .
N15A C15A 1.361(16) .
N15A N15B 1.365(16) .
C15A C15B 1.388(18) .
N15B C15C 1.338(17) .
C15B C15C 1.382(17) .
C15C C15D 1.485(17) .
C15D C15E 1.376(16) .
C15D C15I 1.382(19) .
C15E C15F 1.390(17) .
C15F C15G 1.38(2) .
C15G C15H 1.391(17) .
C15H C15I 1.367(16) .
O161 C161 1.306(8) .
N161 C161 1.367(8) .
N161 N162 1.375(8) .
C161 C162 1.399(9) .
N162 C163 1.366(8) .
C162 C163 1.384(9) .
C163 C164 1.476(10) .
C164 C165 1.359(10) .
C164 C169 1.390(10) .
C165 C166 1.376(11) .
C166 C167 1.398(11) .
C167 C168 1.353(11) .
C168 C169 1.382(11) .
O171 C171 1.323(7) .
N171 C171 1.340(8) .
N171 N172 1.383(7) .
C171 C172 1.409(9) .
N172 C173 1.343(8) .
C172 C173 1.373(9) .
C173 C174 1.492(9) .
C174 C175 1.358(10) .
C174 C179 1.414(10) .
C175 C176 1.384(11) .
C176 C177 1.391(12) .
C177 C178 1.369(11) .
C178 C179 1.385(10) .
O181 C181 1.319(7) .
N181 C181 1.354(8) .
N181 N182 1.361(7) .
C181 C182 1.411(9) .
N182 C183 1.350(8) .
C182 C183 1.382(9) .
C183 C184 1.468(9) .
C184 C185 1.375(10) .
C184 C189 1.387(9) .
C185 C186 1.382(11) .
C186 C187 1.385(11) .
C187 C188 1.366(11) .
C188 C189 1.376(10) .
O191 C191 1.341(8) .
N191 C191 1.361(8) .
N191 N192 1.372(7) .
C191 C192 1.382(9) .
N192 C193 1.343(8) .
C192 C193 1.382(9) .
C193 C194 1.460(10) .
C194 C195 1.396(10) .
C194 C199 1.375(11) .
C195 C196 1.374(11) .
C196 C197 1.365(12) .
C197 C198 1.411(12) .
C198 C199 1.371(12) .
O201 Mn8 1.925(4) 2_766
O201 C201 1.312(7) .
N201 C201 1.347(8) .
N201 N202 1.372(7) .
C201 C202 1.416(9) .
N202 C203 1.355(8) .
C202 C203 1.364(9) .
C203 C204 1.475(8) .
C204 C205 1.376(10) .
C204 C209 1.394(10) .
C205 C206 1.378(10) .
C206 C207 1.379(12) .
C207 C208 1.376(12) .
C208 C209 1.387(11) .
O211 C211 1.328(8) .
N211 C211 1.327(8) .
N211 N212 1.368(8) .
C211 C212 1.409(10) .
N212 C213 1.353(9) .
C212 C213 1.361(10) .
C213 C214 1.467(11) .
C214 C215 1.381(13) .
C214 C219 1.353(12) .
C215 C216 1.429(15) .
C216 C217 1.364(16) .
C217 C218 1.310(14) .
C218 C219 1.375(13) .
N221 C221 1.306(8) .
N221 N222 1.370(7) .
O221 C221 1.343(7) .
C221 C222 1.416(9) .
N222 C223 1.333(8) .
C222 C223 1.378(10) .
C223 C224 1.468(9) .
C224 C225 1.388(10) .
C224 C229 1.390(10) .
C225 C226 1.395(11) .
C226 C227 1.363(12) .
C227 C228 1.364(11) .
C228 C229 1.408(11) .
O251 N251 1.280(7) .
N251 O252 1.243(8) .
N251 O253 1.238(8) .
O261 N261 1.286(7) .
N261 O262 1.240(7) .
N261 O263 1.249(8) .
N291 C291 1.142(8) .
C291 C292 1.474(10) .
N301 C301 1.145(13) .
C301 C302 1.535(18) .
C1S C2S 1.582(19) .
C2S O3S 1.453(15) .
O3S C4S 1.419(12) .
C4S C5S 1.480(13) .
N6S C7S 1.150(10) .
C7S C8S 1.455(13) .
N9S C10S 1.142(14) .
C10S C11S 1.398(15) .
N12S C13S 1.143(15) .
C13S C14S 1.451(16) .
N15S C16S 1.153(15) .
C16S C17S 1.400(15) .
N18S C19S 1.148(16) .
C19S C20S 1.425(16) .
N21S C22S 1.158(16) .
C22S C23S 1.432(17) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N22 H22A O243 0.88 2.13 2.979(7) 162.6 .
N32 H32 O91 0.88 2.31 2.765(7) 112.3 2_655
N42 H42 O233 0.88 2.06 2.920(8) 165.8 .
N42 H42 O231 0.88 2.57 3.048(7) 115.2 .
N52 H52 O242 0.88 2.06 2.908(12) 162.3 .
N52 H52 O241 0.88 2.62 3.038(11) 110.3 .
N52' H52' O242 0.88 1.94 2.81(2) 170.1 .
N52' H52' N241 0.88 2.55 3.29(2) 141.9 .
N62 H62 O232 0.88 2.08 2.947(7) 166.7 .
N62 H62 O231 0.88 2.57 3.017(7) 112.2 .
N92 H92 O81 0.88 2.04 2.806(6) 145.7 .
N112 H112 O81 0.88 2.22 2.752(7) 118.2 .
N132 H132 O262 0.88 2.13 2.994(8) 165.8 .
N132 H132 O261 0.88 2.58 3.018(7) 111.9 .
N142 H142 O201 0.88 2.25 2.725(6) 114.0 2_766
N152 H152 O252 0.88 2.03 2.875(12) 160.8 .
N152 H152 O251 0.88 2.60 3.053(11) 112.8 .
N15B H15B O252 0.88 2.06 2.87(2) 152.4 .
N162 H162 O263 0.88 2.13 2.969(8) 159.2 .
N172 H172 O253 0.88 2.12 2.963(8) 160.4 .
N202 H202 O191 0.88 2.03 2.821(7) 149.0 .
N222 H222 O181 0.88 2.16 2.743(6) 123.4 .
O101 H101 O71 0.84 1.88 2.68(3) 157.8 .
O10A H10B O71 0.84 1.72 2.56(3) 176.3 .
O111 H111 O71 0.84 1.86 2.689(7) 167.7 .
O211 H211 O181 0.84 1.71 2.547(7) 172.8 .
O221 H221 O191 0.84 1.90 2.678(6) 154.4 .
