#------------------------------------------------------------------------------
#$Date: 2021-11-16 11:14:58 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270676 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565239.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_1565239
loop_
_publ_author_name
'Tang, Qun'
'Yang, Yanli'
'Cheng, Ze'
'Chen, Xiuni'
'Lin, Qingmei'
'Zou, Zhiming'
'Zou, Hua-Hong'
'Liang, Fu-Pei'
_publ_section_title
;
 Construction and magnetic properties of hemicyclic “phoenix
 crown” manganese clusters: Molecular assembly from {Mn5} to {Mn10}
 cluster
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119438
_journal_paper_doi               10.1016/j.ica.2020.119438
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety
'C128 H110 Mn10 N26 O40, 5(C3 H7 N O), 9(H2 O)'
_chemical_formula_sum            'C143 H163 Mn10 N31 O54'
_chemical_formula_weight         3729.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.019(3)
_cell_length_b                   19.632(2)
_cell_length_c                   28.963(3)
_cell_measurement_reflns_used    18823
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.009
_cell_measurement_theta_min      0.730
_cell_volume                     15861(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            137522
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         0.730
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             7680
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2117
_refine_ls_number_reflns         27553
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²+85.5880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18823
_reflns_number_total             27973
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-504-119438.cif
_cod_data_source_block           Mn10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565239
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.853
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.25865(3) 0.34720(4) 0.14152(3) 0.0168(2) Uani 1 1 d . . . . .
Mn2 Mn 0.20081(3) 0.48615(4) -0.01153(3) 0.0188(2) Uani 1 1 d . . . . .
Mn3 Mn 0.04433(3) 0.43786(5) -0.14253(4) 0.0258(2) Uani 1 1 d . . . . .
Mn4 Mn 0.01205(3) 0.19491(5) -0.12777(4) 0.0264(2) Uani 1 1 d . . . . .
Mn5 Mn 0.13892(3) 0.02271(5) -0.08120(3) 0.0196(2) Uani 1 1 d . . . . .
Mn6 Mn 0.30986(3) -0.05069(4) -0.03786(3) 0.0175(2) Uani 1 1 d . . . . .
Mn7 Mn 0.44556(3) -0.10609(4) 0.11395(3) 0.0178(2) Uani 1 1 d . . . . .
Mn8 Mn 0.42774(4) -0.22290(5) 0.25623(3) 0.0277(2) Uani 1 1 d . . . . .
Mn9 Mn 0.29021(3) -0.09643(5) 0.26647(3) 0.0216(2) Uani 1 1 d . . . . .
Mn10 Mn 0.26000(3) 0.14578(4) 0.24513(3) 0.0193(2) Uani 1 1 d . . . . .
O1 O 0.26108(15) 0.4197(2) 0.18387(14) 0.0237(9) Uani 1 1 d . . . . .
C1 C 0.2572(2) 0.4191(3) 0.2280(2) 0.0199(13) Uani 1 1 d . . . . .
C2 C 0.2556(2) 0.4829(3) 0.2501(2) 0.0294(15) Uani 1 1 d . . . . .
H2 H 0.2558 0.5236 0.2324 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2540(3) 0.4867(4) 0.2970(2) 0.0363(17) Uani 1 1 d . . . . .
H3 H 0.2538 0.5300 0.3115 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2526(3) 0.4283(3) 0.3233(2) 0.0334(16) Uani 1 1 d . . . . .
H4 H 0.2505 0.4317 0.3552 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2542(2) 0.3652(3) 0.3029(2) 0.0241(14) Uani 1 1 d . . . . .
H5 H 0.2535 0.3252 0.3211 0.029 Uiso 1 1 calc R U . . .
C6 C 0.25676(19) 0.3594(3) 0.2557(2) 0.0160(12) Uani 1 1 d . . . . .
C7 C 0.2616(2) 0.2913(3) 0.23813(19) 0.0176(12) Uani 1 1 d . . . . .
O2 O 0.26660(14) 0.2408(2) 0.26782(14) 0.0216(9) Uani 1 1 d . . . . .
N1 N 0.26084(17) 0.2822(2) 0.19235(16) 0.0166(10) Uani 1 1 d . . . . .
N2 N 0.26647(17) 0.2133(2) 0.18075(17) 0.0189(11) Uani 1 1 d . . . . .
C8 C 0.2633(2) 0.2102(3) 0.1350(2) 0.0164(12) Uani 1 1 d . . . . .
O3 O 0.25442(14) 0.2640(2) 0.10572(13) 0.0208(9) Uani 1 1 d . . . . .
C9 C 0.2722(2) 0.1451(3) 0.1135(2) 0.0187(12) Uani 1 1 d . . . . .
C10 C 0.3129(2) 0.1075(3) 0.1410(2) 0.0207(13) Uani 1 1 d . . . . .
H10 H 0.3320 0.1208 0.1740 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3253(2) 0.0505(3) 0.1199(2) 0.0236(14) Uani 1 1 d . . . . .
H11 H 0.3535 0.0259 0.1381 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2966(2) 0.0293(3) 0.0724(2) 0.0200(13) Uani 1 1 d . . . . .
H12 H 0.3050 -0.0103 0.0585 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2555(2) 0.0660(3) 0.0450(2) 0.0165(12) Uani 1 1 d . . . . .
C14 C 0.2441(2) 0.1244(3) 0.0659(2) 0.0178(12) Uani 1 1 d . . . . .
H14 H 0.2166 0.1503 0.0472 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2241(2) 0.0423(3) -0.0043(2) 0.0178(12) Uani 1 1 d . . . . .
O4 O 0.17990(14) 0.0653(2) -0.02063(14) 0.0206(9) Uani 1 1 d . . . . .
N3 N 0.23907(16) -0.0008(2) -0.02985(16) 0.0182(10) Uani 1 1 d . . . . .
N4 N 0.19976(17) -0.0201(2) -0.07279(16) 0.0185(10) Uani 1 1 d . . . . .
C16 C 0.2115(2) -0.0576(3) -0.1051(2) 0.0172(12) Uani 1 1 d . . . . .
O5 O 0.25536(13) -0.0716(2) -0.09821(14) 0.0193(9) Uani 1 1 d . . . . .
C17 C 0.1737(2) -0.0860(3) -0.1488(2) 0.0181(12) Uani 1 1 d . . . . .
C18 C 0.1882(2) -0.1347(3) -0.1769(2) 0.0270(14) Uani 1 1 d . . . . .
H18 H 0.2212 -0.1451 -0.1678 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1549(2) -0.1667(4) -0.2170(3) 0.0362(17) Uani 1 1 d . . . . .
H19 H 0.1649 -0.1982 -0.2361 0.043 Uiso 1 1 calc R U . . .
C20 C 0.1065(3) -0.1526(4) -0.2295(2) 0.0361(17) Uani 1 1 d . . . . .
H20 H 0.0833 -0.1759 -0.2566 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0915(2) -0.1053(3) -0.2032(2) 0.0301(15) Uani 1 1 d . . . . .
H21 H 0.0583 -0.0957 -0.2127 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1246(2) -0.0713(3) -0.1628(2) 0.0250(14) Uani 1 1 d . . . . .
O6 O 0.10761(14) -0.0250(2) -0.13950(15) 0.0280(10) Uani 1 1 d . . . . .
O7 O 0.32497(14) 0.3474(2) 0.15919(14) 0.0254(10) Uani 1 1 d . . . . .
C23 C 0.3516(2) 0.3737(3) 0.1360(2) 0.0212(13) Uani 1 1 d . . . . .
C24 C 0.4010(2) 0.3598(3) 0.1558(2) 0.0273(14) Uani 1 1 d . . . . .
H24 H 0.4136 0.3314 0.1843 0.033 Uiso 1 1 calc R U . . .
C25 C 0.4316(2) 0.3861(4) 0.1350(3) 0.0333(16) Uani 1 1 d . . . . .
H25 H 0.4647 0.3745 0.1486 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4148(2) 0.4296(4) 0.0944(3) 0.0380(18) Uani 1 1 d . . . . .
H26 H 0.4363 0.4498 0.0812 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3665(2) 0.4429(3) 0.0738(2) 0.0296(15) Uani 1 1 d . . . . .
H27 H 0.3547 0.4711 0.0452 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3342(2) 0.4163(3) 0.0934(2) 0.0211(13) Uani 1 1 d . . . . .
C29 C 0.2835(2) 0.4318(3) 0.0684(2) 0.0179(12) Uani 1 1 d . . . . .
O8 O 0.26978(14) 0.4707(2) 0.02990(15) 0.0224(9) Uani 1 1 d . . . . .
N5 N 0.25125(16) 0.4032(2) 0.08404(16) 0.0172(10) Uani 1 1 d . . . . .
N6 N 0.20339(16) 0.4165(2) 0.05323(17) 0.0186(11) Uani 1 1 d . . . . .
C30 C 0.1743(2) 0.3889(3) 0.0719(2) 0.0172(12) Uani 1 1 d . . . . .
O9 O 0.18997(14) 0.3557(2) 0.11401(14) 0.0226(9) Uani 1 1 d . . . . .
C31 C 0.1222(2) 0.3927(3) 0.0434(2) 0.0205(13) Uani 1 1 d . . . . .
C32 C 0.0923(2) 0.4349(4) 0.0568(2) 0.0344(16) Uani 1 1 d . . . . .
H32 H 0.1050 0.4619 0.0860 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0441(3) 0.4381(4) 0.0282(3) 0.045(2) Uani 1 1 d . . . . .
H33 H 0.0239 0.4676 0.0377 0.054 Uiso 1 1 calc R U . . .
C34 C 0.0248(2) 0.3982(3) -0.0147(2) 0.0304(15) Uani 1 1 d . . . . .
H34 H -0.0083 0.4011 -0.0348 0.036 Uiso 1 1 calc R U . . .
C35 C 0.0548(2) 0.3544(3) -0.0273(2) 0.0201(13) Uani 1 1 d . . . . .
C36 C 0.1031(2) 0.3515(3) 0.0023(2) 0.0277(14) Uani 1 1 d . . . . .
H36 H 0.1234 0.3206 -0.0059 0.033 Uiso 1 1 calc R U . . .
C37 C 0.0368(2) 0.3100(3) -0.0723(2) 0.0248(14) Uani 1 1 d . . . . .
O10 O 0.03273(16) 0.2448(2) -0.06548(16) 0.0302(10) Uani 1 1 d . . . . .
N7 N 0.03052(18) 0.3364(3) -0.11478(19) 0.0251(12) Uani 1 1 d . . . . .
N8 N 0.01906(17) 0.2839(3) -0.15181(18) 0.0245(12) Uani 1 1 d . . . . .
C38 C 0.0203(2) 0.3055(3) -0.1950(2) 0.0278(15) Uani 1 1 d . . . . .
O11 O 0.02944(17) 0.3661(2) -0.20240(16) 0.0351(11) Uani 1 1 d . . . . .
C39 C 0.0109(2) 0.2554(3) -0.2360(2) 0.0301(15) Uani 1 1 d . . . . .
C40 C 0.0161(3) 0.2774(5) -0.2790(3) 0.055(2) Uani 1 1 d . . . . .
H40 H 0.0270 0.3225 -0.2803 0.066 Uiso 1 1 calc R U . . .
C41 C 0.0059(4) 0.2362(5) -0.3199(3) 0.070(3) Uani 1 1 d . . . . .
H41 H 0.0101 0.2524 -0.3490 0.084 Uiso 1 1 calc R U . . .
C42 C -0.0105(3) 0.1705(5) -0.3181(3) 0.064(3) Uani 1 1 d . . . . .
H42 H -0.0182 0.1417 -0.3463 0.077 Uiso 1 1 calc R U . . .
C43 C -0.0157(3) 0.1471(4) -0.2763(3) 0.047(2) Uani 1 1 d . . . . .
H43 H -0.0278 0.1024 -0.2761 0.057 Uiso 1 1 calc R U . . .
C44 C -0.0035(2) 0.1878(4) -0.2325(3) 0.0342(17) Uani 1 1 d . . . . .
O12 O -0.00856(16) 0.1604(2) -0.19312(17) 0.0360(12) Uani 1 1 d . . . . .
O13 O 0.19197(15) 0.5623(2) 0.02287(15) 0.0273(10) Uani 1 1 d . . . . .
C45 C 0.1525(2) 0.6013(3) 0.0138(2) 0.0220(13) Uani 1 1 d . . . . .
C46 C 0.1567(2) 0.6570(3) 0.0448(2) 0.0302(15) Uani 1 1 d . . . . .
H46 H 0.1866 0.6655 0.0708 0.036 Uiso 1 1 calc R U . . .
C47 C 0.1187(3) 0.7002(4) 0.0389(3) 0.0368(17) Uani 1 1 d . . . . .
H47 H 0.1225 0.7377 0.0607 0.044 Uiso 1 1 calc R U . . .
C48 C 0.0753(2) 0.6886(4) 0.0013(3) 0.0357(17) Uani 1 1 d . . . . .
H48 H 0.0489 0.7180 -0.0028 0.043 Uiso 1 1 calc R U . . .
C49 C 0.0701(2) 0.6343(3) -0.0305(3) 0.0313(15) Uani 1 1 d . . . . .
H49 H 0.0401 0.6273 -0.0568 0.038 Uiso 1 1 calc R U . . .
C50 C 0.1079(2) 0.5893(3) -0.0250(2) 0.0205(13) Uani 1 1 d . . . . .
C51 C 0.0980(2) 0.5316(3) -0.0598(2) 0.0201(13) Uani 1 1 d . . . . .
O14 O 0.05685(14) 0.5234(2) -0.09206(16) 0.0282(10) Uani 1 1 d . . . . .
N9 N 0.13382(18) 0.4891(2) -0.05611(18) 0.0216(11) Uani 1 1 d . . . . .
N10 N 0.12076(17) 0.4359(2) -0.09207(18) 0.0218(11) Uani 1 1 d . . . . .
C52 C 0.1570(2) 0.3980(3) -0.0874(2) 0.0212(13) Uani 1 1 d . . . . .
O15 O 0.19959(14) 0.4090(2) -0.05321(15) 0.0233(9) Uani 1 1 d . . . . .
C53 C 0.1512(2) 0.3368(3) -0.1202(2) 0.0221(13) Uani 1 1 d . . . . .
C54 C 0.1628(2) 0.3420(3) -0.1627(2) 0.0290(15) Uani 1 1 d . . . . .
H54 H 0.1704 0.3849 -0.1730 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1630(2) 0.2838(3) -0.1894(3) 0.0330(16) Uani 1 1 d . . . . .
H55 H 0.1717 0.2866 -0.2177 0.040 Uiso 1 1 calc R U . . .
C56 C 0.1507(2) 0.2215(3) -0.1754(2) 0.0285(15) Uani 1 1 d . . . . .
H56 H 0.1518 0.1816 -0.1935 0.034 Uiso 1 1 calc R U . . .
C57 C 0.1368(2) 0.2171(3) -0.1347(2) 0.0203(13) Uani 1 1 d . . . . .
C58 C 0.1371(2) 0.2753(3) -0.1069(2) 0.0221(13) Uani 1 1 d . . . . .
H58 H 0.1276 0.2726 -0.0791 0.026 Uiso 1 1 calc R U . . .
C59 C 0.1242(2) 0.1504(3) -0.1188(2) 0.0197(13) Uani 1 1 d . . . . .
O16 O 0.15209(14) 0.0988(2) -0.11657(14) 0.0220(9) Uani 1 1 d . . . . .
N11 N 0.08645(17) 0.1457(2) -0.10691(18) 0.0216(11) Uani 1 1 d . . . . .
N12 N 0.08428(17) 0.0797(2) -0.08890(17) 0.0202(11) Uani 1 1 d . . . . .
C60 C 0.0426(2) 0.0644(3) -0.0847(2) 0.0238(14) Uani 1 1 d . . . . .
O17 O 0.00791(14) 0.1061(2) -0.09777(17) 0.0302(10) Uani 1 1 d . . . . .
C61 C 0.0378(2) -0.0022(3) -0.0633(2) 0.0240(14) Uani 1 1 d . . . . .
C62 C -0.0070(2) -0.0190(4) -0.0614(2) 0.0315(15) Uani 1 1 d . . . . .
H62 H -0.0335 0.0104 -0.0767 0.038 Uiso 1 1 calc R U . . .
C63 C -0.0132(3) -0.0764(4) -0.0379(3) 0.0383(17) Uani 1 1 d . . . . .
H63 H -0.0438 -0.0869 -0.0370 0.046 Uiso 1 1 calc R U . . .
C64 C 0.0259(3) -0.1198(4) -0.0151(3) 0.0374(17) Uani 1 1 d . . . . .
H64 H 0.0219 -0.1596 0.0017 0.045 Uiso 1 1 calc R U . . .
C65 C 0.0700(2) -0.1049(3) -0.0169(2) 0.0316(15) Uani 1 1 d . . . . .
H65 H 0.0965 -0.1341 -0.0007 0.038 Uiso 1 1 calc R U . . .
C66 C 0.0765(2) -0.0472(3) -0.0423(2) 0.0255(14) Uani 1 1 d . . . . .
O18 O 0.12057(15) -0.0379(2) -0.04276(16) 0.0286(10) Uani 1 1 d . . . . .
O19 O 0.32586(14) 0.0345(2) -0.05534(14) 0.0235(9) Uani 1 1 d . . . . .
C67 C 0.3705(2) 0.0586(3) -0.0443(2) 0.0213(13) Uani 1 1 d . . . . .
C68 C 0.3767(2) 0.1113(3) -0.0740(2) 0.0312(15) Uani 1 1 d . . . . .
H68 H 0.3495 0.1302 -0.0994 0.037 Uiso 1 1 calc R U . . .
C69 C 0.4214(3) 0.1360(4) -0.0670(2) 0.0354(17) Uani 1 1 d . . . . .
H69 H 0.4248 0.1712 -0.0880 0.042 Uiso 1 1 calc R U . . .
C70 C 0.4623(2) 0.1102(4) -0.0294(2) 0.0326(16) Uani 1 1 d . . . . .
H70 H 0.4933 0.1264 -0.0253 0.039 Uiso 1 1 calc R U . . .
C71 C 0.4563(2) 0.0609(3) 0.0015(2) 0.0253(14) Uani 1 1 d . . . . .
H71 H 0.4836 0.0443 0.0280 0.030 Uiso 1 1 calc R U . . .
C72 C 0.4109(2) 0.0345(3) -0.0050(2) 0.0186(12) Uani 1 1 d . . . . .
C73 C 0.4084(2) -0.0177(3) 0.0308(2) 0.0170(12) Uani 1 1 d . . . . .
O20 O 0.44618(13) -0.0311(2) 0.06929(14) 0.0211(9) Uani 1 1 d . . . . .
N13 N 0.36677(16) -0.0486(2) 0.02234(16) 0.0155(10) Uani 1 1 d . . . . .
N14 N 0.36759(16) -0.0972(2) 0.05914(16) 0.0164(10) Uani 1 1 d . . . . .
C74 C 0.3295(2) -0.1360(3) 0.0411(2) 0.0166(12) Uani 1 1 d . . . . .
O21 O 0.29913(14) -0.1298(2) -0.00451(14) 0.0209(9) Uani 1 1 d . . . . .
C75 C 0.31846(19) -0.1838(3) 0.0750(2) 0.0183(12) Uani 1 1 d . . . . .
C76 C 0.2998(2) -0.2488(3) 0.0588(2) 0.0264(14) Uani 1 1 d . . . . .
H76 H 0.2960 -0.2642 0.0265 0.032 Uiso 1 1 calc R U . . .
C77 C 0.2871(3) -0.2900(4) 0.0906(2) 0.0361(17) Uani 1 1 d . . . . .
H77 H 0.2748 -0.3343 0.0801 0.043 Uiso 1 1 calc R U . . .
C78 C 0.2919(2) -0.2678(3) 0.1374(2) 0.0299(15) Uani 1 1 d . . . . .
H78 H 0.2823 -0.2964 0.1585 0.036 Uiso 1 1 calc R U . . .
C79 C 0.3108(2) -0.2041(3) 0.1536(2) 0.0200(13) Uani 1 1 d . . . . .
C80 C 0.3246(2) -0.1623(3) 0.1221(2) 0.0194(13) Uani 1 1 d . . . . .
H80 H 0.3382 -0.1189 0.1333 0.023 Uiso 1 1 calc R U . . .
C81 C 0.3151(2) -0.1738(3) 0.2025(2) 0.0247(14) Uani 1 1 d . . . . .
O22 O 0.27856(15) -0.1373(2) 0.20297(14) 0.0252(10) Uani 1 1 d . . . . .
N15 N 0.35410(19) -0.1806(2) 0.24089(17) 0.0232(11) Uani 1 1 d . . . . .
N16 N 0.35145(18) -0.1404(2) 0.28109(17) 0.0219(11) Uani 1 1 d . . . . .
C82 C 0.3925(2) -0.1378(3) 0.3204(2) 0.0264(14) Uani 1 1 d . . . . .
O23 O 0.42959(17) -0.1684(2) 0.32129(16) 0.0357(12) Uani 1 1 d . . . . .
C83 C 0.3940(2) -0.0936(3) 0.3628(2) 0.0242(14) Uani 1 1 d . . . . .
C84 C 0.4390(3) -0.0841(4) 0.4003(2) 0.0379(17) Uani 1 1 d . . . . .
H84 H 0.4660 -0.1071 0.3983 0.045 Uiso 1 1 calc R U . . .
C85 C 0.4448(3) -0.0423(4) 0.4399(3) 0.0442(19) Uani 1 1 d . . . . .
H85 H 0.4757 -0.0347 0.4644 0.053 Uiso 1 1 calc R U . . .
C86 C 0.4047(3) -0.0109(4) 0.4440(3) 0.0425(19) Uani 1 1 d . . . . .
H86 H 0.4083 0.0170 0.4720 0.051 Uiso 1 1 calc R U . . .
C87 C 0.3602(3) -0.0201(3) 0.4079(2) 0.0345(16) Uani 1 1 d . . . . .
H87 H 0.3335 0.0024 0.4111 0.041 Uiso 1 1 calc R U . . .
C88 C 0.3531(2) -0.0616(3) 0.3664(2) 0.0246(14) Uani 1 1 d . . . . .
O24 O 0.30803(15) -0.0697(2) 0.33320(15) 0.0273(10) Uani 1 1 d . . . . .
O25 O 0.45483(15) -0.1750(2) 0.07448(15) 0.0237(9) Uani 1 1 d . . . . .
C89 C 0.4357(2) -0.2370(3) 0.0696(2) 0.0233(13) Uani 1 1 d . . . . .
C90 C 0.4261(3) -0.2704(4) 0.0237(3) 0.0430(19) Uani 1 1 d . . . . .
H90 H 0.4320 -0.2476 -0.0024 0.052 Uiso 1 1 calc R U . . .
C91 C 0.4081(4) -0.3358(4) 0.0165(3) 0.062(3) Uani 1 1 d . . . . .
H91 H 0.4021 -0.3578 -0.0145 0.074 Uiso 1 1 calc R U . . .
C92 C 0.3989(4) -0.3698(4) 0.0538(3) 0.059(3) Uani 1 1 d . . . . .
H92 H 0.3863 -0.4147 0.0485 0.071 Uiso 1 1 calc R U . . .
C93 C 0.4081(3) -0.3377(3) 0.0986(3) 0.0397(18) Uani 1 1 d . . . . .
H93 H 0.4026 -0.3615 0.1246 0.048 Uiso 1 1 calc R U . . .
C94 C 0.4252(2) -0.2713(3) 0.1068(2) 0.0275(14) Uani 1 1 d . . . . .
C95 C 0.4302(2) -0.2401(3) 0.1551(2) 0.0242(14) Uani 1 1 d . . . . .
O26 O 0.42347(17) -0.2748(2) 0.18883(16) 0.0324(11) Uani 1 1 d . . . . .
N17 N 0.43958(17) -0.1731(2) 0.16050(17) 0.0198(11) Uani 1 1 d . . . . .
N18 N 0.44048(17) -0.1450(2) 0.20630(17) 0.0202(11) Uani 1 1 d . . . . .
C96 C 0.4399(2) -0.0788(3) 0.2034(2) 0.0213(13) Uani 1 1 d . . . . .
O27 O 0.43931(14) -0.0458(2) 0.16382(14) 0.0221(9) Uani 1 1 d . . . . .
C97 C 0.4357(2) -0.0359(3) 0.2439(2) 0.0187(12) Uani 1 1 d . . . . .
C98 C 0.4751(2) -0.0106(3) 0.2830(2) 0.0305(15) Uani 1 1 d . . . . .
H98 H 0.5064 -0.0262 0.2875 0.037 Uiso 1 1 calc R U . . .
C99 C 0.4691(2) 0.0369(4) 0.3155(3) 0.0368(17) Uani 1 1 d . . . . .
H99 H 0.4962 0.0533 0.3423 0.044 Uiso 1 1 calc R U . . .
C100 C 0.4240(2) 0.0605(3) 0.3091(2) 0.0286(15) Uani 1 1 d . . . . .
H100 H 0.4200 0.0946 0.3305 0.034 Uiso 1 1 calc R U . . .
C101 C 0.3841(2) 0.0340(3) 0.2710(2) 0.0202(13) Uani 1 1 d . . . . .
C102 C 0.3910(2) -0.0143(3) 0.2392(2) 0.0189(12) Uani 1 1 d . . . . .
H102 H 0.3638 -0.0327 0.2135 0.023 Uiso 1 1 calc R U . . .
C103 C 0.3350(2) 0.0588(3) 0.2615(2) 0.0191(13) Uani 1 1 d . . . . .
O28 O 0.32767(14) 0.12396(19) 0.26440(14) 0.0196(9) Uani 1 1 d . . . . .
N19 N 0.30017(17) 0.0143(2) 0.24749(18) 0.0203(11) Uani 1 1 d . . . . .
N20 N 0.25534(17) 0.0481(3) 0.23369(18) 0.0214(11) Uani 1 1 d . . . . .
C104 C 0.2195(2) 0.0072(3) 0.2314(2) 0.0196(13) Uani 1 1 d . . . . .
O29 O 0.22622(14) -0.0566(2) 0.24233(15) 0.0233(9) Uani 1 1 d . . . . .
C105 C 0.1709(2) 0.0341(3) 0.2158(2) 0.0254(14) Uani 1 1 d . . . . .
C106 C 0.1336(2) -0.0126(4) 0.2058(2) 0.0301(15) Uani 1 1 d . . . . .
H106 H 0.1409 -0.0597 0.2111 0.036 Uiso 1 1 calc R U . . .
C107 C 0.0862(3) 0.0077(4) 0.1883(3) 0.0374(17) Uani 1 1 d . . . . .
H107 H 0.0612 -0.0249 0.1813 0.045 Uiso 1 1 calc R U . . .
C108 C 0.0758(3) 0.0766(4) 0.1812(3) 0.0398(18) Uani 1 1 d . . . . .
H108 H 0.0434 0.0913 0.1688 0.048 Uiso 1 1 calc R U . . .
C109 C 0.1117(2) 0.1236(4) 0.1916(3) 0.0356(17) Uani 1 1 d . . . . .
H109 H 0.1037 0.1706 0.1872 0.043 Uiso 1 1 calc R U . . .
C110 C 0.1606(2) 0.1042(3) 0.2090(2) 0.0265(14) Uani 1 1 d . . . . .
O30 O 0.19352(15) 0.1528(2) 0.21771(16) 0.0287(10) Uani 1 1 d . . . . .
O31 O 0.23023(16) 0.5500(2) -0.05771(15) 0.0298(10) Uani 1 1 d . . . . .
H311 H 0.2145 0.5872 -0.0654 0.045 Uiso 1 1 d R U . . .
H312 H 0.2364 0.5359 -0.0826 0.045 Uiso 1 1 d R U . . .
O32 O 0.06333(18) 0.4944(2) -0.19811(16) 0.0400(12) Uani 1 1 d . . . . .
H321 H 0.0908 0.5115 -0.1927 0.060 Uiso 1 1 d R U . . .
H322 H 0.0511 0.4782 -0.2272 0.060 Uiso 1 1 d R U . . .
O33 O -0.03128(16) 0.4647(3) -0.16636(18) 0.0390(12) Uani 1 1 d . . . . .
C111 C -0.0487(4) 0.5047(6) -0.1948(5) 0.082(3) Uani 1 1 d . U . . .
H111 H -0.0290 0.5228 -0.2110 0.098 Uiso 1 1 calc R U . . .
N21 N -0.0936(3) 0.5317(5) -0.2100(4) 0.087(3) Uani 1 1 d . U . . .
C112 C -0.1132(4) 0.5696(7) -0.2533(4) 0.107(5) Uani 1 1 d . . . . .
H11A H -0.0886 0.5775 -0.2675 0.161 Uiso 1 1 calc R U . . .
H11B H -0.1245 0.6134 -0.2457 0.161 Uiso 1 1 calc R U . . .
H11C H -0.1401 0.5446 -0.2772 0.161 Uiso 1 1 calc R U . . .
C113 C -0.1271(4) 0.5000(6) -0.1948(5) 0.096(4) Uani 1 1 d . U . . .
H11D H -0.1479 0.4710 -0.2217 0.144 Uiso 1 1 calc R U . . .
H11E H -0.1465 0.5345 -0.1866 0.144 Uiso 1 1 calc R U . . .
H11F H -0.1105 0.4720 -0.1654 0.144 Uiso 1 1 calc R U . . .
O34 O -0.06347(16) 0.2154(3) -0.1375(2) 0.0476(14) Uani 1 1 d . . . . .
H341 H -0.0832 0.1875 -0.1332 0.071 Uiso 1 1 d R U . . .
H342 H -0.0670 0.2549 -0.1274 0.071 Uiso 1 1 d R U . . .
O35 O 0.35444(16) -0.1025(2) -0.07506(16) 0.0317(11) Uani 1 1 d . . . . .
C114 C 0.3748(3) -0.0708(4) -0.1008(3) 0.0438(19) Uani 1 1 d . . . . .
H114 H 0.3613 -0.0283 -0.1148 0.053 Uiso 1 1 calc R U . . .
N22 N 0.4116(2) -0.0913(3) -0.1093(2) 0.0398(15) Uani 1 1 d . . . . .
C115 C 0.4347(3) -0.0502(5) -0.1355(3) 0.058(2) Uani 1 1 d . . . . .
H11G H 0.4164 -0.0081 -0.1471 0.088 Uiso 1 1 calc R U . . .
H11H H 0.4360 -0.0757 -0.1641 0.088 Uiso 1 1 calc R U . . .
H11I H 0.4673 -0.0388 -0.1131 0.088 Uiso 1 1 calc R U . . .
C116 C 0.4348(3) -0.1571(4) -0.0910(3) 0.054(2) Uani 1 1 d . . . . .
H11J H 0.4692 -0.1501 -0.0728 0.080 Uiso 1 1 calc R U . . .
H11K H 0.4301 -0.1876 -0.1192 0.080 Uiso 1 1 calc R U . . .
H11L H 0.4205 -0.1776 -0.0688 0.080 Uiso 1 1 calc R U . . .
O36 O 0.52538(14) -0.1021(2) 0.15745(16) 0.0285(10) Uani 1 1 d . . . . .
C117 C 0.5455(2) -0.1578(4) 0.1714(2) 0.0330(16) Uani 1 1 d . . . . .
H117 H 0.5269 -0.1979 0.1604 0.040 Uiso 1 1 calc R U . . .
N23 N 0.5910(2) -0.1652(3) 0.2005(2) 0.0349(14) Uani 1 1 d . . . . .
C118 C 0.6215(3) -0.1071(4) 0.2177(3) 0.045(2) Uani 1 1 d . . . . .
H11M H 0.6423 -0.1026 0.1987 0.068 Uiso 1 1 calc R U . . .
H11N H 0.6412 -0.1128 0.2530 0.068 Uiso 1 1 calc R U . . .
H11O H 0.6018 -0.0660 0.2133 0.068 Uiso 1 1 calc R U . . .
C119 C 0.6127(3) -0.2328(4) 0.2141(4) 0.060(3) Uani 1 1 d . . . . .
H11P H 0.5877 -0.2677 0.2028 0.091 Uiso 1 1 calc R U . . .
H11Q H 0.6290 -0.2355 0.2502 0.091 Uiso 1 1 calc R U . . .
H11R H 0.6360 -0.2402 0.1982 0.091 Uiso 1 1 calc R U . . .
O37 O 0.50134(18) -0.2491(3) 0.29527(17) 0.0405(12) Uani 1 1 d . . . . .
C120 C 0.5183(2) -0.2755(4) 0.3371(3) 0.0357(17) Uani 1 1 d . . . . .
H120 H 0.5108 -0.2558 0.3634 0.043 Uiso 1 1 calc R U . . .
N24 N 0.5459(2) -0.3293(3) 0.3465(2) 0.0422(15) Uani 1 1 d . . . . .
C121 C 0.5573(4) -0.3610(6) 0.3069(4) 0.087(4) Uani 1 1 d . . . . .
H12A H 0.5612 -0.4102 0.3128 0.130 Uiso 1 1 calc R U . . .
H12B H 0.5872 -0.3417 0.3062 0.130 Uiso 1 1 calc R U . . .
H12C H 0.5312 -0.3526 0.2750 0.130 Uiso 1 1 calc R U . . .
C122 C 0.5679(4) -0.3571(5) 0.3967(4) 0.074(3) Uani 1 1 d . . . . .
H12D H 0.5594 -0.3285 0.4200 0.111 Uiso 1 1 calc R U . . .
H12E H 0.6028 -0.3578 0.4065 0.111 Uiso 1 1 calc R U . . .
H12F H 0.5562 -0.4035 0.3974 0.111 Uiso 1 1 calc R U . . .
O38 O 0.4085(2) -0.3231(3) 0.2770(2) 0.0513(14) Uani 1 1 d . . . . .
C123 C 0.3750(4) -0.3570(5) 0.2481(4) 0.060(3) Uani 1 1 d . . . . .
H123 H 0.3435 -0.3422 0.2432 0.072 Uiso 1 1 calc R U . . .
N25 N 0.3789(3) -0.4114(3) 0.2235(3) 0.0528(18) Uani 1 1 d . . . . .
C124 C 0.4267(4) -0.4343(5) 0.2278(4) 0.078(3) Uani 1 1 d . . . . .
H12G H 0.4272 -0.4418 0.1946 0.117 Uiso 1 1 calc R U . . .
H12H H 0.4345 -0.4769 0.2467 0.117 Uiso 1 1 calc R U . . .
H12I H 0.4504 -0.3994 0.2451 0.117 Uiso 1 1 calc R U . . .
C125 C 0.3393(4) -0.4470(5) 0.1874(4) 0.090(4) Uani 1 1 d . . . . .
H12J H 0.3091 -0.4282 0.1872 0.135 Uiso 1 1 calc R U . . .
H12K H 0.3412 -0.4955 0.1959 0.135 Uiso 1 1 calc R U . . .
H12L H 0.3409 -0.4416 0.1544 0.135 Uiso 1 1 calc R U . . .
O39 O 0.25451(18) -0.1904(2) 0.28409(17) 0.0371(12) Uani 1 1 d . . . . .
C126 C 0.2531(3) -0.1983(3) 0.3255(3) 0.0341(16) Uani 1 1 d . . . . .
H126 H 0.2269 -0.1783 0.3314 0.041 Uiso 1 1 calc R U . . .
N26 N 0.2837(3) -0.2309(5) 0.3616(3) 0.0829(19) Uani 1 1 d . . . . .
C127 C 0.3291(4) -0.2530(6) 0.3638(4) 0.0829(19) Uani 1 1 d . . . . .
H12M H 0.3253 -0.2817 0.3349 0.124 Uiso 1 1 calc R U . . .
H12N H 0.3446 -0.2794 0.3943 0.124 Uiso 1 1 calc R U . . .
H12O H 0.3490 -0.2134 0.3638 0.124 Uiso 1 1 calc R U . . .
C128 C 0.2810(4) -0.2359(6) 0.4109(4) 0.0829(19) Uani 1 1 d . . . . .
H12P H 0.3061 -0.2076 0.4344 0.124 Uiso 1 1 calc R U . . .
H12Q H 0.2855 -0.2834 0.4220 0.124 Uiso 1 1 calc R U . . .
H12R H 0.2495 -0.2201 0.4093 0.124 Uiso 1 1 calc R U . . .
O40 O 0.26693(17) 0.1245(2) 0.32194(16) 0.0336(11) Uani 1 1 d . . . . .
H401 H 0.2610 0.0838 0.3277 0.050 Uiso 1 1 d R U . . .
H402 H 0.2794 0.1470 0.3487 0.050 Uiso 1 1 d R U . . .
O41 O 0.12956(18) 0.8465(2) 0.10665(18) 0.0381(12) Uani 1 1 d . . . . .
C129 C 0.1289(2) 0.9096(4) 0.1023(2) 0.0323(16) Uani 1 1 d . . . . .
H129 H 0.1032 0.9332 0.1068 0.039 Uiso 1 1 calc R U . . .
N27 N 0.16059(19) 0.9465(3) 0.0919(2) 0.0312(13) Uani 1 1 d . . . . .
C130 C 0.1563(3) 1.0201(4) 0.0872(3) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.1304 1.0356 0.0977 0.080 Uiso 1 1 calc R U . . .
H13B H 0.1489 1.0330 0.0525 0.080 Uiso 1 1 calc R U . . .
H13C H 0.1865 1.0412 0.1083 0.080 Uiso 1 1 calc R U . . .
C131 C 0.2012(3) 0.9143(5) 0.0842(4) 0.063(3) Uani 1 1 d . . . . .
H13D H 0.1995 0.8648 0.0878 0.094 Uiso 1 1 calc R U . . .
H13E H 0.2312 0.9315 0.1089 0.094 Uiso 1 1 calc R U . . .
H13F H 0.2002 0.9250 0.0508 0.094 Uiso 1 1 calc R U . . .
O42 O 0.1723(2) 0.6582(3) 0.8916(2) 0.0654(17) Uani 1 1 d . . . . .
C132 C 0.1399(4) 0.7025(4) 0.8840(3) 0.062(3) Uani 1 1 d . . . . .
H132 H 0.1115 0.6987 0.8552 0.074 Uiso 1 1 calc R U . . .
N28 N 0.1440(4) 0.7541(3) 0.9148(3) 0.068(2) Uani 1 1 d . . . . .
C133 C 0.1842(4) 0.7646(6) 0.9586(4) 0.089(4) Uani 1 1 d . . . . .
H13G H 0.1932 0.7215 0.9768 0.134 Uiso 1 1 calc R U . . .
H13H H 0.1763 0.7982 0.9795 0.134 Uiso 1 1 calc R U . . .
H13I H 0.2110 0.7813 0.9502 0.134 Uiso 1 1 calc R U . . .
C134 C 0.1038(5) 0.7995(5) 0.9039(5) 0.092(4) Uani 1 1 d . . . . .
H13J H 0.1150 0.8467 0.9064 0.138 Uiso 1 1 calc R U . . .
H13K H 0.0881 0.7918 0.9278 0.138 Uiso 1 1 calc R U . . .
H13L H 0.0808 0.7908 0.8702 0.138 Uiso 1 1 calc R U . . .
O43 O 0.27947(18) 0.2257(2) 0.38574(17) 0.0394(12) Uani 1 1 d . . . . .
C135 C 0.2698(2) 0.2107(3) 0.4223(2) 0.0314(16) Uani 1 1 d . . . . .
H135 H 0.2647 0.1638 0.4269 0.038 Uiso 1 1 calc R U . . .
N29 N 0.2660(2) 0.2534(3) 0.45551(19) 0.0312(13) Uani 1 1 d . . . . .
C136 C 0.2689(3) 0.3264(3) 0.4487(3) 0.0384(18) Uani 1 1 d . . . . .
H13M H 0.2758 0.3349 0.4186 0.058 Uiso 1 1 calc R U . . .
H13N H 0.2946 0.3457 0.4775 0.058 Uiso 1 1 calc R U . . .
H13O H 0.2384 0.3477 0.4452 0.058 Uiso 1 1 calc R U . . .
C137 C 0.2557(3) 0.2314(4) 0.4980(3) 0.055(2) Uani 1 1 d . . . . .
H13P H 0.2529 0.1816 0.4976 0.082 Uiso 1 1 calc R U . . .
H13Q H 0.2255 0.2518 0.4968 0.082 Uiso 1 1 calc R U . . .
H13R H 0.2817 0.2457 0.5286 0.082 Uiso 1 1 calc R U . . .
O44 O 0.1294(4) 0.1844(7) 0.0699(7) 0.253(9) Uani 1 1 d D . . . .
C138 C 0.1449(6) 0.2197(9) 0.1105(8) 0.253(9) Uani 1 1 d D . . . .
H138 H 0.1768 0.2211 0.1344 0.304 Uiso 1 1 calc R U . . .
N30 N 0.1053(4) 0.2552(5) 0.1119(4) 0.104(3) Uani 1 1 d D . . . .
C139 C 0.0539(5) 0.2542(9) 0.0748(8) 0.253(9) Uani 1 1 d D . . . .
H13S H 0.0333 0.2324 0.0900 0.379 Uiso 1 1 calc R U . . .
H13T H 0.0523 0.2285 0.0453 0.379 Uiso 1 1 calc R U . . .
H13U H 0.0430 0.3010 0.0653 0.379 Uiso 1 1 calc R U . . .
C140 C 0.1130(5) 0.3082(9) 0.1556(4) 0.229(14) Uani 1 1 d D . . . .
H14A H 0.1463 0.3059 0.1790 0.344 Uiso 1 1 calc R U . . .
H14B H 0.0914 0.2971 0.1729 0.344 Uiso 1 1 calc R U . . .
H14C H 0.1061 0.3543 0.1417 0.344 Uiso 1 1 calc R U . . .
O45 O 0.4815(3) 0.2768(4) 1.0499(4) 0.1091(18) Uani 1 1 d . . . . .
C141 C 0.4668(5) 0.2992(7) 1.0079(6) 0.1091(18) Uani 1 1 d . . . . .
H141 H 0.4903 0.3123 0.9949 0.131 Uiso 1 1 calc R U . . .
N31 N 0.4219(4) 0.3073(6) 0.9786(4) 0.1091(18) Uani 1 1 d . . . . .
C142 C 0.4007(5) 0.3232(7) 0.9298(5) 0.1091(18) Uani 1 1 d . . . . .
H14D H 0.4254 0.3350 0.9166 0.164 Uiso 1 1 calc R U . . .
H14E H 0.3792 0.3621 0.9260 0.164 Uiso 1 1 calc R U . . .
H14F H 0.3823 0.2840 0.9116 0.164 Uiso 1 1 calc R U . . .
C143 C 0.3869(5) 0.2893(7) 1.0018(5) 0.1091(18) Uani 1 1 d . . . . .
H14G H 0.3708 0.2466 0.9875 0.164 Uiso 1 1 calc R U . . .
H14H H 0.3631 0.3257 0.9955 0.164 Uiso 1 1 calc R U . . .
H14I H 0.4038 0.2837 1.0377 0.164 Uiso 1 1 calc R U . . .
O46 O 0.23398(17) 0.9999(2) 0.35133(17) 0.0354(11) Uani 1 1 d . . . . .
H461 H 0.2582 0.9778 0.3509 0.053 Uiso 1 1 d R U . . .
H462 H 0.2080 0.9831 0.3298 0.053 Uiso 1 1 d R U . . .
O47 O 0.14530(17) 0.5694(3) 0.81440(18) 0.0415(12) Uani 1 1 d . . . . .
H471 H 0.1577 0.5838 0.8438 0.062 Uiso 1 1 d R U . . .
H472 H 0.1384 0.6030 0.7945 0.062 Uiso 1 1 d R U . . .
O48 O 0.9206(2) 0.3512(3) 0.8667(2) 0.0606(16) Uani 1 1 d . . . . .
H481 H 0.8910 0.3612 0.8527 0.091 Uiso 1 1 d R U . . .
H482 H 0.9371 0.3745 0.8539 0.091 Uiso 1 1 d R U . . .
O49 O 0.8775(2) 0.1699(3) 0.75808(19) 0.0573(16) Uani 1 1 d . . . . .
H491 H 0.8550 0.1830 0.7672 0.086 Uiso 1 1 d R U . . .
H492 H 0.9047 0.1804 0.7797 0.086 Uiso 1 1 d R U . . .
O50 O 0.2243(3) 0.5485(3) 0.1285(2) 0.078(2) Uani 1 1 d . . . . .
H501 H 0.2346 0.5116 0.1443 0.117 Uiso 1 1 d R U . . .
H502 H 0.2204 0.5427 0.0982 0.117 Uiso 1 1 d R U . . .
O51 O 0.8187(2) 0.3643(3) 0.8246(2) 0.0713(18) Uani 1 1 d . U . . .
H511 H 0.8284 0.3564 0.8014 0.107 Uiso 1 1 d R U . . .
H512 H 0.8259 0.4048 0.8344 0.107 Uiso 1 1 d R U . . .
O52 O 0.0144(2) 0.0183(3) 0.7978(2) 0.0726(19) Uani 1 1 d . . . . .
H521 H 0.0435 0.0099 0.8036 0.109 Uiso 1 1 d R U . . .
H522 H 0.0113 0.0601 0.8044 0.109 Uiso 1 1 d R U . . .
O53 O 0.8157(2) 0.2245(3) 0.8117(3) 0.087(2) Uani 1 1 d . . . . .
H531 H 0.8063 0.2591 0.8227 0.131 Uiso 1 1 d R U . . .
H532 H 0.7939 0.2071 0.7873 0.131 Uiso 1 1 d R U . . .
O54 O 0.2703(3) 0.6667(5) 0.2553(4) 0.126(3) Uani 1 1 d . . . . .
H541 H 0.2661 0.7071 0.2636 0.189 Uiso 1 1 d R U . . .
H542 H 0.2439 0.6580 0.2319 0.189 Uiso 1 1 d R U . . .
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
O1 Mn1 O7 92.26(19) . .
O1 Mn1 O3 170.99(17) . .
O7 Mn1 O3 90.05(18) . .
O1 Mn1 O9 88.95(18) . .
O7 Mn1 O9 170.56(18) . .
O3 Mn1 O9 90.19(17) . .
O1 Mn1 N1 91.18(18) . .
O7 Mn1 N1 93.44(19) . .
O3 Mn1 N1 79.98(17) . .
O9 Mn1 N1 95.90(18) . .
O1 Mn1 N5 95.56(18) . .
O7 Mn1 N5 90.36(18) . .
O3 Mn1 N5 93.13(18) . .
O9 Mn1 N5 80.20(18) . .
N1 Mn1 N5 172.12(19) . .
O13 Mn2 O15 171.17(18) . .
O13 Mn2 N9 90.83(19) . .
O15 Mn2 N9 80.33(18) . .
O13 Mn2 O8 96.96(17) . .
O15 Mn2 O8 91.87(17) . .
N9 Mn2 O8 172.08(19) . .
O13 Mn2 O31 92.04(18) . .
O15 Mn2 O31 89.21(17) . .
N9 Mn2 O31 97.23(18) . .
O8 Mn2 O31 83.92(16) . .
O13 Mn2 N6 90.55(18) . .
O15 Mn2 N6 91.76(17) . .
N9 Mn2 N6 105.88(19) . .
O8 Mn2 N6 72.79(16) . .
O31 Mn2 N6 156.70(16) . .
O11 Mn3 O14 170.15(18) . .
O11 Mn3 O33 91.23(18) . .
O14 Mn3 O33 85.80(17) . .
O11 Mn3 O32 76.90(17) . .
O14 Mn3 O32 94.31(17) . .
O33 Mn3 O32 99.64(19) . .
O11 Mn3 N10 112.08(18) . .
O14 Mn3 N10 71.93(16) . .
O33 Mn3 N10 156.26(18) . .
O32 Mn3 N10 90.36(18) . .
O11 Mn3 N7 72.29(18) . .
O14 Mn3 N7 117.11(18) . .
O33 Mn3 N7 91.14(19) . .
O32 Mn3 N7 147.53(19) . .
N10 Mn3 N7 91.79(18) . .
O12 Mn4 N8 90.1(2) . .
O12 Mn4 O10 170.7(2) . .
N8 Mn4 O10 80.67(19) . .
O12 Mn4 O17 94.2(2) . .
N8 Mn4 O17 175.5(2) . .
O10 Mn4 O17 95.00(19) . .
O12 Mn4 O34 89.8(2) . .
N8 Mn4 O34 91.9(2) . .
O10 Mn4 O34 89.3(2) . .
O17 Mn4 O34 89.33(18) . .
O12 Mn4 N11 92.25(19) . .
N8 Mn4 N11 104.56(19) . .
O10 Mn4 N11 91.25(18) . .
O17 Mn4 N11 74.10(17) . .
O34 Mn4 N11 163.41(19) . .
O18 Mn5 O6 93.4(2) . .
O18 Mn5 O4 87.90(18) . .
O6 Mn5 O4 171.40(18) . .
O18 Mn5 N12 90.8(2) . .
O6 Mn5 N12 93.71(19) . .
O4 Mn5 N12 94.77(18) . .
O18 Mn5 O16 169.19(18) . .
O6 Mn5 O16 92.40(19) . .
O4 Mn5 O16 87.71(17) . .
N12 Mn5 O16 79.76(19) . .
O18 Mn5 N4 97.0(2) . .
O6 Mn5 N4 91.83(19) . .
O4 Mn5 N4 79.58(17) . .
N12 Mn5 N4 170.2(2) . .
O16 Mn5 N4 91.94(19) . .
O19 Mn6 O21 166.63(17) . .
O19 Mn6 N13 89.74(18) . .
O21 Mn6 N13 79.64(17) . .
O19 Mn6 O5 99.26(17) . .
O21 Mn6 O5 92.28(16) . .
N13 Mn6 O5 168.88(18) . .
O19 Mn6 O35 90.97(18) . .
O21 Mn6 O35 96.63(17) . .
N13 Mn6 O35 87.59(18) . .
O5 Mn6 O35 85.75(16) . .
O19 Mn6 N3 89.23(17) . .
O21 Mn6 N3 87.87(17) . .
N13 Mn6 N3 114.64(17) . .
O5 Mn6 N3 72.29(16) . .
O35 Mn6 N3 157.76(16) . .
O25 Mn7 O27 170.31(17) . .
O25 Mn7 N17 90.43(19) . .
O27 Mn7 N17 80.56(18) . .
O25 Mn7 O20 95.79(17) . .
O27 Mn7 O20 93.44(17) . .
N17 Mn7 O20 172.82(19) . .
O25 Mn7 O36 89.96(17) . .
O27 Mn7 O36 86.42(16) . .
N17 Mn7 O36 89.28(18) . .
O20 Mn7 O36 94.29(16) . .
O25 Mn7 N14 88.64(17) . .
O27 Mn7 N14 96.58(17) . .
N17 Mn7 N14 101.52(18) . .
O20 Mn7 N14 75.12(16) . .
O36 Mn7 N14 169.11(16) . .
O37 Mn8 O23 88.22(18) . .
O37 Mn8 O26 93.97(18) . .
O23 Mn8 O26 177.52(18) . .
O37 Mn8 O38 88.0(2) . .
O23 Mn8 O38 97.5(2) . .
O26 Mn8 O38 83.74(19) . .
O37 Mn8 N18 96.67(19) . .
O23 Mn8 N18 105.74(18) . .
O26 Mn8 N18 72.88(17) . .
O38 Mn8 N18 156.40(19) . .
O37 Mn8 N15 160.34(18) . .
O23 Mn8 N15 72.21(17) . .
O26 Mn8 N15 105.64(18) . .
O38 Mn8 N15 92.7(2) . .
N18 Mn8 N15 90.59(18) . .
O24 Mn9 O22 170.16(19) . .
O24 Mn9 N16 90.74(19) . .
O22 Mn9 N16 81.08(19) . .
O24 Mn9 O29 97.20(18) . .
O22 Mn9 O29 91.00(18) . .
N16 Mn9 O29 172.06(19) . .
O24 Mn9 O39 88.52(18) . .
O22 Mn9 O39 86.68(17) . .
N16 Mn9 O39 94.4(2) . .
O29 Mn9 O39 85.57(18) . .
O24 Mn9 N19 88.24(18) . .
O22 Mn9 N19 99.24(18) . .
N16 Mn9 N19 106.18(19) . .
O29 Mn9 N19 74.43(17) . .
O39 Mn9 N19 159.16(18) . .
O30 Mn10 N20 90.1(2) . .
O30 Mn10 O28 168.71(18) . .
N20 Mn10 O28 80.40(18) . .
O30 Mn10 O2 91.81(18) . .
N20 Mn10 O2 170.81(18) . .
O28 Mn10 O2 98.50(17) . .
O30 Mn10 O40 97.56(18) . .
N20 Mn10 O40 87.64(18) . .
O28 Mn10 O40 88.25(17) . .
O2 Mn10 O40 83.20(16) . .
O30 Mn10 N2 90.54(18) . .
N20 Mn10 N2 116.27(18) . .
O28 Mn10 N2 88.18(16) . .
O2 Mn10 N2 72.70(16) . .
O40 Mn10 N2 154.81(17) . .
C1 O1 Mn1 129.3(4) . .
O1 C1 C2 117.2(5) . .
O1 C1 C6 124.9(5) . .
C2 C1 C6 117.8(5) . .
C3 C2 C1 120.8(6) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 121.1(6) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 119.5(6) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.0(6) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 119.8(5) . .
C5 C6 C7 117.7(5) . .
C1 C6 C7 122.5(5) . .
O2 C7 N1 121.2(5) . .
O2 C7 C6 118.5(5) . .
N1 C7 C6 120.3(5) . .
C7 O2 Mn10 122.5(3) . .
C7 N1 N2 113.9(4) . .
C7 N1 Mn1 130.9(4) . .
N2 N1 Mn1 115.0(3) . .
C8 N2 N1 108.5(4) . .
C8 N2 Mn10 142.0(4) . .
N1 N2 Mn10 107.3(3) . .
N2 C8 O3 122.7(5) . .
N2 C8 C9 120.8(5) . .
O3 C8 C9 116.5(5) . .
C8 O3 Mn1 112.3(3) . .
C14 C9 C10 119.8(5) . .
C14 C9 C8 122.0(5) . .
C10 C9 C8 117.9(5) . .
C11 C10 C9 119.5(5) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 120.6(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C13 120.1(5) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 119.0(5) . .
C12 C13 C15 120.3(5) . .
C14 C13 C15 120.6(5) . .
C9 C14 C13 121.0(5) . .
C9 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
N3 C15 O4 122.2(5) . .
N3 C15 C13 121.5(5) . .
O4 C15 C13 116.3(5) . .
C15 O4 Mn5 113.5(3) . .
C15 N3 N4 108.7(4) . .
C15 N3 Mn6 144.2(4) . .
N4 N3 Mn6 106.4(3) . .
C16 N4 N3 114.4(5) . .
C16 N4 Mn5 129.1(4) . .
N3 N4 Mn5 115.7(3) . .
O5 C16 N4 122.0(5) . .
O5 C16 C17 118.4(5) . .
N4 C16 C17 119.5(5) . .
C16 O5 Mn6 124.5(3) . .
C22 C17 C18 118.8(5) . .
C22 C17 C16 124.6(5) . .
C18 C17 C16 116.5(5) . .
C19 C18 C17 120.7(6) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 119.6(6) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C21 C20 C19 120.8(6) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 120.8(6) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
O6 C22 C21 117.5(6) . .
O6 C22 C17 123.1(5) . .
C21 C22 C17 119.4(6) . .
C22 O6 Mn5 130.0(4) . .
C23 O7 Mn1 130.2(4) . .
O7 C23 C24 117.5(5) . .
O7 C23 C28 124.9(5) . .
C24 C23 C28 117.6(5) . .
C25 C24 C23 121.6(6) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 120.8(6) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C27 C26 C25 118.7(6) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C26 C27 C28 122.2(6) . .
C26 C27 H27 118.9 . .
C28 C27 H27 118.9 . .
C27 C28 C23 119.0(5) . .
C27 C28 C29 118.4(5) . .
C23 C28 C29 122.5(5) . .
O8 C29 N5 120.3(5) . .
O8 C29 C28 119.8(5) . .
N5 C29 C28 119.9(5) . .
C29 O8 Mn2 122.7(4) . .
C29 N5 N6 113.9(4) . .
C29 N5 Mn1 131.6(4) . .
N6 N5 Mn1 114.6(3) . .
C30 N6 N5 110.1(4) . .
C30 N6 Mn2 139.5(4) . .
N5 N6 Mn2 110.3(3) . .
N6 C30 O9 121.9(5) . .
N6 C30 C31 118.8(5) . .
O9 C30 C31 119.2(5) . .
C30 O9 Mn1 113.0(4) . .
C32 C31 C36 119.4(6) . .
C32 C31 C30 122.7(5) . .
C36 C31 C30 117.9(5) . .
C31 C32 C33 120.5(6) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C34 120.4(6) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 118.9(6) . .
C35 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
C36 C35 C34 119.6(6) . .
C36 C35 C37 118.3(5) . .
C34 C35 C37 122.1(5) . .
C31 C36 C35 121.1(6) . .
C31 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
N7 C37 O10 123.5(6) . .
N7 C37 C35 118.6(6) . .
O10 C37 C35 117.5(5) . .
C37 O10 Mn4 111.6(4) . .
C37 N7 N8 109.7(5) . .
C37 N7 Mn3 136.1(4) . .
N8 N7 Mn3 113.3(4) . .
C38 N8 N7 113.0(5) . .
C38 N8 Mn4 132.4(4) . .
N7 N8 Mn4 114.2(4) . .
O11 C38 N8 123.0(6) . .
O11 C38 C39 118.6(6) . .
N8 C38 C39 118.4(6) . .
C38 O11 Mn3 118.5(4) . .
C40 C39 C44 119.9(6) . .
C40 C39 C38 117.5(6) . .
C44 C39 C38 122.6(6) . .
C41 C40 C39 122.2(8) . .
C41 C40 H40 118.9 . .
C39 C40 H40 118.9 . .
C40 C41 C42 118.8(9) . .
C40 C41 H41 120.6 . .
C42 C41 H41 120.6 . .
C43 C42 C41 120.5(8) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C42 C43 C44 121.8(8) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
O12 C44 C39 125.6(6) . .
O12 C44 C43 117.7(7) . .
C39 C44 C43 116.7(7) . .
C44 O12 Mn4 128.3(4) . .
C45 O13 Mn2 129.4(4) . .
O13 C45 C46 117.1(5) . .
O13 C45 C50 124.4(5) . .
C46 C45 C50 118.6(6) . .
C47 C46 C45 121.9(6) . .
C47 C46 H46 119.0 . .
C45 C46 H46 119.0 . .
C48 C47 C46 119.7(6) . .
C48 C47 H47 120.2 . .
C46 C47 H47 120.2 . .
C47 C48 C49 119.8(6) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C48 C49 C50 121.7(6) . .
C48 C49 H49 119.1 . .
C50 C49 H49 119.1 . .
C49 C50 C45 118.3(6) . .
C49 C50 C51 117.3(5) . .
C45 C50 C51 124.4(5) . .
O14 C51 N9 121.5(5) . .
O14 C51 C50 120.2(5) . .
N9 C51 C50 118.3(5) . .
C51 O14 Mn3 118.7(4) . .
C51 N9 N10 113.9(5) . .
C51 N9 Mn2 132.5(4) . .
N10 N9 Mn2 113.6(3) . .
C52 N10 N9 110.7(5) . .
C52 N10 Mn3 135.3(4) . .
N9 N10 Mn3 114.0(3) . .
N10 C52 O15 122.4(5) . .
N10 C52 C53 120.1(5) . .
O15 C52 C53 117.5(5) . .
C52 O15 Mn2 112.9(4) . .
C58 C53 C54 120.7(6) . .
C58 C53 C52 119.8(5) . .
C54 C53 C52 119.4(5) . .
C55 C54 C53 119.1(6) . .
C55 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
C56 C55 C54 120.7(6) . .
C56 C55 H55 119.6 . .
C54 C55 H55 119.7 . .
C55 C56 C57 120.0(6) . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C56 C57 C58 119.9(6) . .
C56 C57 C59 120.5(5) . .
C58 C57 C59 119.5(5) . .
C53 C58 C57 119.4(6) . .
C53 C58 H58 120.3 . .
C57 C58 H58 120.3 . .
O16 C59 N11 122.6(5) . .
O16 C59 C57 118.1(5) . .
N11 C59 C57 119.3(5) . .
C59 O16 Mn5 112.0(4) . .
C59 N11 N12 109.0(5) . .
C59 N11 Mn4 139.1(4) . .
N12 N11 Mn4 108.1(3) . .
C60 N12 N11 114.5(5) . .
C60 N12 Mn5 130.0(4) . .
N11 N12 Mn5 115.0(4) . .
O17 C60 N12 121.4(6) . .
O17 C60 C61 120.0(5) . .
N12 C60 C61 118.6(5) . .
C60 O17 Mn4 121.6(4) . .
C62 C61 C66 119.1(6) . .
C62 C61 C60 117.9(6) . .
C66 C61 C60 122.9(6) . .
C63 C62 C61 121.5(6) . .
C63 C62 H62 119.3 . .
C61 C62 H62 119.3 . .
C62 C63 C64 119.5(7) . .
C62 C63 H63 120.3 . .
C64 C63 H63 120.3 . .
C65 C64 C63 120.1(7) . .
C65 C64 H64 119.9 . .
C63 C64 H64 119.9 . .
C64 C65 C66 120.9(6) . .
C64 C65 H65 119.5 . .
C66 C65 H65 119.5 . .
O18 C66 C65 116.4(6) . .
O18 C66 C61 124.8(6) . .
C65 C66 C61 118.7(6) . .
C66 O18 Mn5 127.5(4) . .
C67 O19 Mn6 126.0(4) . .
O19 C67 C68 117.5(5) . .
O19 C67 C72 124.1(5) . .
C68 C67 C72 118.5(6) . .
C69 C68 C67 121.0(6) . .
C69 C68 H68 119.5 . .
C67 C68 H68 119.5 . .
C68 C69 C70 121.1(6) . .
C68 C69 H69 119.5 . .
C70 C69 H69 119.5 . .
C71 C70 C69 118.4(6) . .
C71 C70 H70 120.8 . .
C69 C70 H70 120.8 . .
C70 C71 C72 121.7(6) . .
C70 C71 H71 119.2 . .
C72 C71 H71 119.2 . .
C71 C72 C67 119.3(5) . .
C71 C72 C73 117.3(5) . .
C67 C72 C73 123.4(5) . .
O20 C73 N13 122.1(5) . .
O20 C73 C72 119.5(5) . .
N13 C73 C72 118.4(5) . .
C73 O20 Mn7 120.2(4) . .
C73 N13 N14 114.4(4) . .
C73 N13 Mn6 129.1(4) . .
N14 N13 Mn6 115.2(3) . .
C74 N14 N13 108.6(4) . .
C74 N14 Mn7 138.3(4) . .
N13 N14 Mn7 107.4(3) . .
O21 C74 N14 122.1(5) . .
O21 C74 C75 119.0(5) . .
N14 C74 C75 118.6(5) . .
C74 O21 Mn6 113.6(3) . .
C80 C75 C76 120.0(5) . .
C80 C75 C74 118.9(5) . .
C76 C75 C74 121.0(5) . .
C77 C76 C75 119.0(6) . .
C77 C76 H76 120.5 . .
C75 C76 H76 120.5 . .
C78 C77 C76 121.0(6) . .
C78 C77 H77 119.5 . .
C76 C77 H77 119.5 . .
C77 C78 C79 120.2(6) . .
C77 C78 H78 119.9 . .
C79 C78 H78 119.9 . .
C78 C79 C80 119.3(5) . .
C78 C79 C81 124.3(5) . .
C80 C79 C81 116.3(5) . .
C75 C80 C79 120.4(5) . .
C75 C80 H80 119.8 . .
C79 C80 H80 119.8 . .
N15 C81 O22 122.8(5) . .
N15 C81 C79 120.5(6) . .
O22 C81 C79 116.5(5) . .
C81 O22 Mn9 112.4(4) . .
C81 N15 N16 109.7(5) . .
C81 N15 Mn8 136.3(4) . .
N16 N15 Mn8 112.9(3) . .
C82 N16 N15 113.7(5) . .
C82 N16 Mn9 132.5(4) . .
N15 N16 Mn9 113.7(4) . .
O23 C82 N16 122.2(6) . .
O23 C82 C83 120.3(6) . .
N16 C82 C83 117.4(6) . .
C82 O23 Mn8 118.9(4) . .
C84 C83 C88 120.0(6) . .
C84 C83 C82 116.2(6) . .
C88 C83 C82 123.8(6) . .
C85 C84 C83 121.2(7) . .
C85 C84 H84 119.4 . .
C83 C84 H84 119.4 . .
C84 C85 C86 119.3(7) . .
C84 C85 H85 120.3 . .
C86 C85 H85 120.3 . .
C87 C86 C85 120.4(6) . .
C87 C86 H86 119.8 . .
C85 C86 H86 119.8 . .
C86 C87 C88 121.9(7) . .
C86 C87 H87 119.1 . .
C88 C87 H87 119.1 . .
O24 C88 C87 118.4(6) . .
O24 C88 C83 124.3(5) . .
C87 C88 C83 117.2(6) . .
C88 O24 Mn9 126.6(4) . .
C89 O25 Mn7 125.1(4) . .
O25 C89 C94 124.5(6) . .
O25 C89 C90 117.1(5) . .
C94 C89 C90 118.3(6) . .
C91 C90 C89 120.6(7) . .
C91 C90 H90 119.7 . .
C89 C90 H90 119.7 . .
C90 C91 C92 120.7(7) . .
C90 C91 H91 119.6 . .
C92 C91 H91 119.6 . .
C93 C92 C91 119.2(7) . .
C93 C92 H92 120.4 . .
C91 C92 H92 120.4 . .
C92 C93 C94 121.5(7) . .
C92 C93 H93 119.3 . .
C94 C93 H93 119.2 . .
C93 C94 C89 119.6(6) . .
C93 C94 C95 116.7(6) . .
C89 C94 C95 123.7(6) . .
O26 C95 N17 121.5(6) . .
O26 C95 C94 121.1(6) . .
N17 C95 C94 117.3(5) . .
C95 O26 Mn8 118.0(4) . .
C95 N17 N18 114.7(5) . .
C95 N17 Mn7 130.7(4) . .
N18 N17 Mn7 114.2(3) . .
C96 N18 N17 109.3(5) . .
C96 N18 Mn8 136.4(4) . .
N17 N18 Mn8 112.8(3) . .
N18 C96 O27 123.0(5) . .
N18 C96 C97 121.1(5) . .
O27 C96 C97 115.7(5) . .
C96 O27 Mn7 112.2(4) . .
C102 C97 C98 118.6(6) . .
C102 C97 C96 117.6(5) . .
C98 C97 C96 123.3(5) . .
C99 C98 C97 120.6(6) . .
C99 C98 H98 119.7 . .
C97 C98 H98 119.7 . .
C100 C99 C98 120.2(6) . .
C100 C99 H99 119.9 . .
C98 C99 H99 119.9 . .
C99 C100 C101 119.6(6) . .
C99 C100 H100 120.2 . .
C101 C100 H100 120.2 . .
C102 C101 C100 119.1(6) . .
C102 C101 C103 118.9(5) . .
C100 C101 C103 121.9(5) . .
C97 C102 C101 121.8(5) . .
C97 C102 H102 119.1 . .
C101 C102 H102 119.1 . .
O28 C103 N19 122.7(5) . .
O28 C103 C101 119.4(5) . .
N19 C103 C101 117.8(5) . .
C103 O28 Mn10 112.4(4) . .
C103 N19 N20 110.0(5) . .
C103 N19 Mn9 136.1(4) . .
N20 N19 Mn9 108.5(3) . .
C104 N20 N19 113.6(5) . .
C104 N20 Mn10 127.8(4) . .
N19 N20 Mn10 114.3(3) . .
O29 C104 N20 121.7(5) . .
O29 C104 C105 118.4(5) . .
N20 C104 C105 119.9(5) . .
C104 O29 Mn9 121.5(4) . .
C106 C105 C110 119.7(6) . .
C106 C105 C104 117.6(6) . .
C110 C105 C104 122.7(6) . .
C107 C106 C105 121.8(7) . .
C107 C106 H106 119.1 . .
C105 C106 H106 119.1 . .
C106 C107 C108 118.7(7) . .
C106 C107 H107 120.6 . .
C108 C107 H107 120.6 . .
C109 C108 C107 120.8(7) . .
C109 C108 H108 119.6 . .
C107 C108 H108 119.6 . .
C108 C109 C110 121.8(7) . .
C108 C109 H109 119.1 . .
C110 C109 H109 119.1 . .
O30 C110 C105 124.4(6) . .
O30 C110 C109 118.3(6) . .
C105 C110 C109 117.3(6) . .
C110 O30 Mn10 129.2(4) . .
Mn2 O31 H311 109.6 . .
Mn2 O31 H312 125.4 . .
H311 O31 H312 109.1 . .
Mn3 O32 H321 124.2 . .
Mn3 O32 H322 113.9 . .
H321 O32 H322 111.3 . .
C111 O33 Mn3 123.5(7) . .
O33 C111 N21 130.4(10) . .
O33 C111 H111 114.8 . .
N21 C111 H111 114.8 . .
C111 N21 C113 118.1(9) . .
C111 N21 C112 122.5(10) . .
C113 N21 C112 114.5(10) . .
N21 C112 H11A 109.5 . .
N21 C112 H11B 109.4 . .
H11A C112 H11B 109.5 . .
N21 C112 H11C 109.5 . .
H11A C112 H11C 109.5 . .
H11B C112 H11C 109.5 . .
N21 C113 H11D 109.5 . .
N21 C113 H11E 109.4 . .
H11D C113 H11E 109.5 . .
N21 C113 H11F 109.5 . .
H11D C113 H11F 109.5 . .
H11E C113 H11F 109.5 . .
Mn4 O34 H341 126.9 . .
Mn4 O34 H342 112.0 . .
H341 O34 H342 110.8 . .
C114 O35 Mn6 123.6(5) . .
N22 C114 O35 126.0(8) . .
N22 C114 H114 117.0 . .
O35 C114 H114 117.0 . .
C114 N22 C115 122.6(7) . .
C114 N22 C116 122.2(7) . .
C115 N22 C116 115.1(7) . .
N22 C115 H11G 109.5 . .
N22 C115 H11H 109.5 . .
H11G C115 H11H 109.5 . .
N22 C115 H11I 109.5 . .
H11G C115 H11I 109.5 . .
H11H C115 H11I 109.5 . .
N22 C116 H11J 109.5 . .
N22 C116 H11K 109.5 . .
H11J C116 H11K 109.5 . .
N22 C116 H11L 109.5 . .
H11J C116 H11L 109.5 . .
H11K C116 H11L 109.5 . .
C117 O36 Mn7 116.1(4) . .
O36 C117 N23 124.7(7) . .
O36 C117 H117 117.7 . .
N23 C117 H117 117.7 . .
C117 N23 C118 120.7(6) . .
C117 N23 C119 121.6(6) . .
C118 N23 C119 117.7(6) . .
N23 C118 H11M 109.5 . .
N23 C118 H11N 109.5 . .
H11M C118 H11N 109.5 . .
N23 C118 H11O 109.5 . .
H11M C118 H11O 109.5 . .
H11N C118 H11O 109.5 . .
N23 C119 H11P 109.5 . .
N23 C119 H11Q 109.5 . .
H11P C119 H11Q 109.5 . .
N23 C119 H11R 109.5 . .
H11P C119 H11R 109.5 . .
H11Q C119 H11R 109.5 . .
C120 O37 Mn8 125.9(5) . .
O37 C120 N24 122.8(7) . .
O37 C120 H120 118.6 . .
N24 C120 H120 118.6 . .
C120 N24 C121 119.8(7) . .
C120 N24 C122 121.8(7) . .
C121 N24 C122 118.3(7) . .
N24 C121 H12A 109.5 . .
N24 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
N24 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
N24 C122 H12D 109.5 . .
N24 C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
N24 C122 H12F 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C123 O38 Mn8 121.8(5) . .
O38 C123 N25 126.3(9) . .
O38 C123 H123 116.8 . .
N25 C123 H123 116.8 . .
C123 N25 C125 125.1(9) . .
C123 N25 C124 118.9(9) . .
C125 N25 C124 115.6(8) . .
N25 C124 H12G 109.5 . .
N25 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
N25 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
N25 C125 H12J 109.5 . .
N25 C125 H12K 109.5 . .
H12J C125 H12K 109.5 . .
N25 C125 H12L 109.5 . .
H12J C125 H12L 109.5 . .
H12K C125 H12L 109.5 . .
C126 O39 Mn9 120.6(4) . .
O39 C126 N26 126.1(8) . .
O39 C126 H126 117.0 . .
N26 C126 H126 117.0 . .
C126 N26 C127 125.6(8) . .
C126 N26 C128 123.2(9) . .
C127 N26 C128 109.8(8) . .
N26 C127 H12M 109.5 . .
N26 C127 H12N 109.5 . .
H12M C127 H12N 109.5 . .
N26 C127 H12O 109.5 . .
H12M C127 H12O 109.5 . .
H12N C127 H12O 109.5 . .
N26 C128 H12P 109.5 . .
N26 C128 H12Q 109.5 . .
H12P C128 H12Q 109.5 . .
N26 C128 H12R 109.5 . .
H12P C128 H12R 109.5 . .
H12Q C128 H12R 109.5 . .
Mn10 O40 H401 115.5 . .
Mn10 O40 H402 132.0 . .
H401 O40 H402 111.4 . .
O41 C129 N27 126.0(7) . .
O41 C129 H129 117.0 . .
N27 C129 H129 117.0 . .
C129 N27 C130 121.6(6) . .
C129 N27 C131 120.6(6) . .
C130 N27 C131 117.8(6) . .
N27 C130 H13A 109.5 . .
N27 C130 H13B 109.5 . .
H13A C130 H13B 109.5 . .
N27 C130 H13C 109.5 . .
H13A C130 H13C 109.5 . .
H13B C130 H13C 109.5 . .
N27 C131 H13D 109.5 . .
N27 C131 H13E 109.5 . .
H13D C131 H13E 109.5 . .
N27 C131 H13F 109.5 . .
H13D C131 H13F 109.5 . .
H13E C131 H13F 109.5 . .
O42 C132 N28 122.3(9) . .
O42 C132 H132 118.8 . .
N28 C132 H132 118.8 . .
C132 N28 C133 123.7(10) . .
C132 N28 C134 117.7(10) . .
C133 N28 C134 118.5(9) . .
N28 C133 H13G 109.5 . .
N28 C133 H13H 109.5 . .
H13G C133 H13H 109.5 . .
N28 C133 H13I 109.5 . .
H13G C133 H13I 109.5 . .
H13H C133 H13I 109.5 . .
N28 C134 H13J 109.5 . .
N28 C134 H13K 109.5 . .
H13J C134 H13K 109.5 . .
N28 C134 H13L 109.5 . .
H13J C134 H13L 109.5 . .
H13K C134 H13L 109.5 . .
O43 C135 N29 126.0(6) . .
O43 C135 H135 117.0 . .
N29 C135 H135 117.0 . .
C135 N29 C137 122.5(6) . .
C135 N29 C136 120.3(6) . .
C137 N29 C136 117.1(6) . .
N29 C136 H13M 109.5 . .
N29 C136 H13N 109.5 . .
H13M C136 H13N 109.5 . .
N29 C136 H13O 109.5 . .
H13M C136 H13O 109.5 . .
H13N C136 H13O 109.5 . .
N29 C137 H13P 109.5 . .
N29 C137 H13Q 109.5 . .
H13P C137 H13Q 109.5 . .
N29 C137 H13R 109.5 . .
H13P C137 H13R 109.5 . .
H13Q C137 H13R 109.5 . .
O44 C138 N30 105.7(17) . .
O44 C138 H138 127.2 . .
N30 C138 H138 127.1 . .
C138 N30 C139 128.9(15) . .
C138 N30 C140 118.5(13) . .
C139 N30 C140 112.5(13) . .
N30 C139 H13S 109.5 . .
N30 C139 H13T 109.4 . .
H13S C139 H13T 109.5 . .
N30 C139 H13U 109.5 . .
H13S C139 H13U 109.5 . .
H13T C139 H13U 109.5 . .
N30 C140 H14A 109.5 . .
N30 C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
N30 C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
O45 C141 N31 126.8(17) . .
O45 C141 H141 116.6 . .
N31 C141 H141 116.6 . .
C141 N31 C142 132.6(15) . .
C141 N31 C143 114.2(13) . .
C142 N31 C143 112.9(12) . .
N31 C142 H14D 109.5 . .
N31 C142 H14E 109.5 . .
H14D C142 H14E 109.5 . .
N31 C142 H14F 109.5 . .
H14D C142 H14F 109.5 . .
H14E C142 H14F 109.5 . .
N31 C143 H14G 109.5 . .
N31 C143 H14H 109.5 . .
H14G C143 H14H 109.5 . .
N31 C143 H14I 109.5 . .
H14G C143 H14I 109.5 . .
H14H C143 H14I 109.5 . .
H461 O46 H462 110.3 . .
H471 O47 H472 109.4 . .
H481 O48 H482 109.9 . .
H491 O49 H492 110.9 . .
H501 O50 H502 109.0 . .
H511 O51 H512 108.8 . .
H521 O52 H522 109.5 . .
H531 O53 H532 112.5 . .
H541 O54 H542 102.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.862(4) .
Mn1 O7 1.863(4) .
Mn1 O3 1.913(4) .
Mn1 O9 1.923(4) .
Mn1 N1 1.931(5) .
Mn1 N5 1.938(5) .
Mn2 O13 1.870(4) .
Mn2 O15 1.928(4) .
Mn2 N9 1.948(5) .
Mn2 O8 1.996(4) .
Mn2 O31 2.239(4) .
Mn2 N6 2.300(5) .
Mn3 O11 2.149(4) .
Mn3 O14 2.166(4) .
Mn3 O33 2.179(5) .
Mn3 O32 2.198(5) .
Mn3 N10 2.219(5) .
Mn3 N7 2.244(5) .
Mn4 O12 1.887(5) .
Mn4 N8 1.920(5) .
Mn4 O10 1.943(4) .
Mn4 O17 1.973(5) .
Mn4 O34 2.215(5) .
Mn4 N11 2.300(5) .
Mn5 O18 1.847(4) .
Mn5 O6 1.855(4) .
Mn5 O4 1.923(4) .
Mn5 N12 1.929(5) .
Mn5 O16 1.933(4) .
Mn5 N4 1.943(5) .
Mn6 O19 1.861(4) .
Mn6 O21 1.918(4) .
Mn6 N13 1.939(4) .
Mn6 O5 1.946(4) .
Mn6 O35 2.247(4) .
Mn6 N3 2.428(5) .
Mn7 O25 1.858(4) .
Mn7 O27 1.930(4) .
Mn7 N17 1.938(5) .
Mn7 O20 1.965(4) .
Mn7 O36 2.259(4) .
Mn7 N14 2.298(5) .
Mn8 O37 2.140(5) .
Mn8 O23 2.150(4) .
Mn8 O26 2.163(4) .
Mn8 O38 2.195(5) .
Mn8 N18 2.233(5) .
Mn8 N15 2.246(5) .
Mn9 O24 1.879(4) .
Mn9 O22 1.916(4) .
Mn9 N16 1.931(5) .
Mn9 O29 1.949(4) .
Mn9 O39 2.284(4) .
Mn9 N19 2.289(5) .
Mn10 O30 1.861(4) .
Mn10 N20 1.943(5) .
Mn10 O28 1.945(4) .
Mn10 O2 1.963(4) .
Mn10 O40 2.197(4) .
Mn10 N2 2.353(5) .
O1 C1 1.327(7) .
C1 C2 1.414(8) .
C1 C6 1.423(8) .
C2 C3 1.380(9) .
C2 H2 0.9500 .
C3 C4 1.385(10) .
C3 H3 0.9500 .
C4 C5 1.381(9) .
C4 H4 0.9500 .
C5 C6 1.402(8) .
C5 H5 0.9500 .
C6 C7 1.456(8) .
C7 O2 1.285(7) .
C7 N1 1.330(7) .
N1 N2 1.420(6) .
N2 C8 1.296(7) .
C8 O3 1.319(7) .
C8 C9 1.487(8) .
C9 C14 1.384(8) .
C9 C10 1.399(8) .
C10 C11 1.388(8) .
C10 H10 0.9500 .
C11 C12 1.392(8) .
C11 H11 0.9500 .
C12 C13 1.395(8) .
C12 H12 0.9500 .
C13 C14 1.398(8) .
C13 C15 1.467(8) .
C14 H14 0.9500 .
C15 N3 1.308(7) .
C15 O4 1.312(7) .
N3 N4 1.414(6) .
N4 C16 1.335(7) .
C16 O5 1.285(7) .
C16 C17 1.464(8) .
C17 C22 1.406(8) .
C17 C18 1.424(8) .
C18 C19 1.374(9) .
C18 H18 0.9500 .
C19 C20 1.389(10) .
C19 H19 0.9500 .
C20 C21 1.378(9) .
C20 H20 0.9500 .
C21 C22 1.393(9) .
C21 H21 0.9500 .
C22 O6 1.340(7) .
O7 C23 1.324(7) .
C23 C24 1.406(8) .
C23 C28 1.421(8) .
C24 C25 1.371(9) .
C24 H24 0.9500 .
C25 C26 1.388(9) .
C25 H25 0.9500 .
C26 C27 1.374(9) .
C26 H26 0.9500 .
C27 C28 1.395(9) .
C27 H27 0.9500 .
C28 C29 1.455(8) .
C29 O8 1.286(7) .
C29 N5 1.335(7) .
N5 N6 1.408(6) .
N6 C30 1.302(7) .
C30 O9 1.308(7) .
C30 C31 1.476(8) .
C31 C32 1.377(9) .
C31 C36 1.377(8) .
C32 C33 1.377(9) .
C32 H32 0.9500 .
C33 C34 1.401(9) .
C33 H33 0.9500 .
C34 C35 1.389(9) .
C34 H34 0.9500 .
C35 C36 1.388(8) .
C35 C37 1.493(8) .
C36 H36 0.9500 .
C37 N7 1.282(8) .
C37 O10 1.307(8) .
N7 N8 1.435(7) .
N8 C38 1.334(8) .
C38 O11 1.257(8) .
C38 C39 1.485(9) .
C39 C40 1.380(11) .
C39 C44 1.410(10) .
C40 C41 1.374(11) .
C40 H40 0.9500 .
C41 C42 1.390(13) .
C41 H41 0.9500 .
C42 C43 1.356(12) .
C42 H42 0.9500 .
C43 C44 1.428(10) .
C43 H43 0.9500 .
C44 O12 1.321(9) .
O13 C45 1.352(7) .
C45 C46 1.391(9) .
C45 C50 1.413(8) .
C46 C47 1.382(9) .
C46 H46 0.9500 .
C47 C48 1.372(10) .
C47 H47 0.9500 .
C48 C49 1.380(9) .
C48 H48 0.9500 .
C49 C50 1.401(9) .
C49 H49 0.9500 .
C50 C51 1.471(8) .
C51 O14 1.254(7) .
C51 N9 1.333(7) .
N9 N10 1.424(7) .
N10 C52 1.282(8) .
C52 O15 1.314(7) .
C52 C53 1.502(8) .
C53 C58 1.382(9) .
C53 C54 1.400(9) .
C54 C55 1.381(9) .
C54 H54 0.9500 .
C55 C56 1.382(9) .
C55 H55 0.9500 .
C56 C57 1.390(9) .
C56 H56 0.9500 .
C57 C58 1.395(8) .
C57 C59 1.484(8) .
C58 H58 0.9500 .
C59 O16 1.300(7) .
C59 N11 1.304(8) .
N11 N12 1.407(7) .
N12 C60 1.334(8) .
C60 O17 1.269(7) .
C60 C61 1.476(9) .
C61 C62 1.405(9) .
C61 C66 1.407(9) .
C62 C63 1.365(10) .
C62 H62 0.9500 .
C63 C64 1.403(10) .
C63 H63 0.9500 .
C64 C65 1.377(10) .
C64 H64 0.9500 .
C65 C66 1.404(9) .
C65 H65 0.9500 .
C66 O18 1.339(7) .
O19 C67 1.345(7) .
C67 C68 1.401(9) .
C67 C72 1.404(8) .
C68 C69 1.370(9) .
C68 H68 0.9500 .
C69 C70 1.399(10) .
C69 H69 0.9500 .
C70 C71 1.374(9) .
C70 H70 0.9500 .
C71 C72 1.404(8) .
C71 H71 0.9500 .
C72 C73 1.478(8) .
C73 O20 1.290(7) .
C73 N13 1.330(7) .
N13 N14 1.423(6) .
N14 C74 1.311(7) .
C74 O21 1.304(7) .
C74 C75 1.482(8) .
C75 C80 1.373(8) .
C75 C76 1.402(8) .
C76 C77 1.382(9) .
C76 H76 0.9500 .
C77 C78 1.377(9) .
C77 H77 0.9500 .
C78 C79 1.383(8) .
C78 H78 0.9500 .
C79 C80 1.398(8) .
C79 C81 1.496(8) .
C80 H80 0.9500 .
C81 N15 1.290(8) .
C81 O22 1.315(8) .
N15 N16 1.434(7) .
N16 C82 1.334(8) .
C82 O23 1.255(8) .
C82 C83 1.494(9) .
C83 C84 1.398(9) .
C83 C88 1.416(9) .
C84 C85 1.369(10) .
C84 H84 0.9500 .
C85 C86 1.395(11) .
C85 H85 0.9500 .
C86 C87 1.369(10) .
C86 H86 0.9500 .
C87 C88 1.403(9) .
C87 H87 0.9500 .
C88 O24 1.348(7) .
O25 C89 1.331(7) .
C89 C94 1.402(9) .
C89 C90 1.411(9) .
C90 C91 1.377(11) .
C90 H90 0.9500 .
C91 C92 1.383(11) .
C91 H91 0.9500 .
C92 C93 1.376(10) .
C92 H92 0.9500 .
C93 C94 1.390(9) .
C93 H93 0.9500 .
C94 C95 1.483(9) .
C95 O26 1.268(7) .
C95 N17 1.343(8) .
N17 N18 1.428(7) .
N18 C96 1.302(7) .
C96 O27 1.311(7) .
C96 C97 1.488(8) .
C97 C102 1.365(8) .
C97 C98 1.393(8) .
C98 C99 1.382(9) .
C98 H98 0.9500 .
C99 C100 1.379(9) .
C99 H99 0.9500 .
C100 C101 1.394(8) .
C100 H100 0.9500 .
C101 C102 1.388(8) .
C101 C103 1.479(8) .
C102 H102 0.9500 .
C103 O28 1.306(7) .
C103 N19 1.307(7) .
N19 N20 1.419(7) .
N20 C104 1.324(8) .
C104 O29 1.289(7) .
C104 C105 1.456(9) .
C105 C106 1.393(9) .
C105 C110 1.409(9) .
C106 C107 1.380(10) .
C106 H106 0.9500 .
C107 C108 1.387(10) .
C107 H107 0.9500 .
C108 C109 1.363(10) .
C108 H108 0.9500 .
C109 C110 1.417(9) .
C109 H109 0.9500 .
C110 O30 1.330(7) .
O31 H311 0.8522 .
O31 H312 0.8540 .
O32 H321 0.8500 .
O32 H322 0.8488 .
O33 C111 1.118(11) .
C111 N21 1.362(12) .
C111 H111 0.9500 .
N21 C113 1.383(13) .
N21 C112 1.389(13) .
C112 H11A 0.9800 .
C112 H11B 0.9800 .
C112 H11C 0.9800 .
C113 H11D 0.9800 .
C113 H11E 0.9800 .
C113 H11F 0.9800 .
O34 H341 0.8485 .
O34 H342 0.8501 .
O35 C114 1.285(9) .
C114 N22 1.283(9) .
C114 H114 0.9500 .
N22 C115 1.448(10) .
N22 C116 1.471(10) .
C115 H11G 0.9800 .
C115 H11H 0.9800 .
C115 H11I 0.9800 .
C116 H11J 0.9800 .
C116 H11K 0.9800 .
C116 H11L 0.9800 .
O36 C117 1.243(8) .
C117 N23 1.321(8) .
C117 H117 0.9500 .
N23 C118 1.432(9) .
N23 C119 1.466(9) .
C118 H11M 0.9800 .
C118 H11N 0.9800 .
C118 H11O 0.9800 .
C119 H11P 0.9800 .
C119 H11Q 0.9800 .
C119 H11R 0.9800 .
O37 C120 1.241(8) .
C120 N24 1.308(9) .
C120 H120 0.9500 .
N24 C121 1.454(11) .
N24 C122 1.462(10) .
C121 H12A 0.9800 .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
O38 C123 1.239(11) .
C123 N25 1.311(11) .
C123 H123 0.9500 .
N25 C125 1.441(12) .
N25 C124 1.465(11) .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C125 H12J 0.9800 .
C125 H12K 0.9800 .
C125 H12L 0.9800 .
O39 C126 1.227(8) .
C126 N26 1.280(10) .
C126 H126 0.9500 .
N26 C127 1.409(13) .
N26 C128 1.463(13) .
C127 H12M 0.9800 .
C127 H12N 0.9800 .
C127 H12O 0.9800 .
C128 H12P 0.9800 .
C128 H12Q 0.9800 .
C128 H12R 0.9800 .
O40 H401 0.8477 .
O40 H402 0.8491 .
O41 C129 1.244(8) .
C129 N27 1.315(8) .
C129 H129 0.9500 .
N27 C130 1.452(10) .
N27 C131 1.463(10) .
C130 H13A 0.9800 .
C130 H13B 0.9800 .
C130 H13C 0.9800 .
C131 H13D 0.9800 .
C131 H13E 0.9800 .
C131 H13F 0.9800 .
O42 C132 1.264(11) .
C132 N28 1.324(11) .
C132 H132 0.9500 .
N28 C133 1.408(13) .
N28 C134 1.438(14) .
C133 H13G 0.9800 .
C133 H13H 0.9800 .
C133 H13I 0.9800 .
C134 H13J 0.9800 .
C134 H13K 0.9800 .
C134 H13L 0.9800 .
O43 C135 1.233(8) .
C135 N29 1.313(8) .
C135 H135 0.9500 .
N29 C137 1.443(9) .
N29 C136 1.453(9) .
C136 H13M 0.9800 .
C136 H13N 0.9800 .
C136 H13O 0.9800 .
C137 H13P 0.9800 .
C137 H13Q 0.9800 .
C137 H13R 0.9800 .
O44 C138 1.294(10) .
C138 N30 1.393(10) .
C138 H138 0.9500 .
N30 C139 1.520(9) .
N30 C140 1.586(10) .
C139 H13S 0.9800 .
C139 H13T 0.9800 .
C139 H13U 0.9800 .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
O45 C141 1.211(15) .
C141 N31 1.311(16) .
C141 H141 0.9500 .
N31 C142 1.355(15) .
N31 C143 1.481(17) .
C142 H14D 0.9800 .
C142 H14E 0.9800 .
C142 H14F 0.9800 .
C143 H14G 0.9800 .
C143 H14H 0.9800 .
C143 H14I 0.9800 .
O46 H461 0.8510 .
O46 H462 0.8639 .
O47 H471 0.8410 .
O47 H472 0.8480 .
O48 H481 0.8519 .
O48 H482 0.8528 .
O49 H491 0.8492 .
O49 H492 0.8500 .
O50 H501 0.8495 .
O50 H502 0.8512 .
O51 H511 0.8409 .
O51 H512 0.8433 .
O52 H521 0.8430 .
O52 H522 0.8552 .
O53 H531 0.8422 .
O53 H532 0.8379 .
O54 H541 0.8509 .
O54 H542 0.8497 .
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
O53 H531 O51 0.84 2.10 2.769(9) 136.6 .
O50 H502 O13 0.85 2.06 2.862(7) 156.0 .
O50 H501 O1 0.85 2.13 2.979(7) 179.3 .
O49 H491 O53 0.85 2.20 3.020(10) 162.3 .
O48 H481 O51 0.85 2.02 2.855(9) 167.3 .
O47 H471 O42 0.84 1.95 2.713(8) 150.4 .
O40 H402 O43 0.85 1.88 2.644(6) 148.7 .
C43 H43 O32 0.95 2.37 3.285(9) 162.6 2_544
C43 H43 O52 0.95 2.63 3.222(11) 120.9 1_554
O31 H311 O42 0.85 1.98 2.793(7) 158.4 1_554
O31 H312 O46 0.85 2.01 2.851(6) 166.4 4_575
O32 H321 O47 0.85 1.94 2.774(7) 166.8 1_554
O32 H322 O52 0.85 2.39 3.004(7) 130.0 2
C113 H11F O48 0.98 2.59 3.446(13) 145.5 1_454
O34 H341 O41 0.85 1.94 2.743(7) 157.1 3_565
O34 H342 O48 0.85 1.92 2.719(7) 155.7 1_454
C114 H114 O19 0.95 2.64 3.097(9) 110.0 .
C115 H11H O38 0.98 2.55 3.430(10) 149.3 4
C118 H11N O7 0.98 2.49 3.443(8) 164.3 2_645
C120 H120 O45 0.95 2.52 3.429(13) 160.0 2_646
C123 H123 O54 0.95 2.36 3.261(13) 159.1 1_545
C125 H12J O50 0.98 2.52 3.238(14) 129.5 1_545
C127 H12M O54 0.98 2.50 3.372(16) 148.1 1_545
C127 H12N O35 0.98 2.46 3.280(10) 141.0 4_556
C128 H12Q O21 0.98 2.64 3.502(10) 147.3 4_556
C128 H12R O42 0.98 2.49 3.454(13) 166.1 4_565
O40 H401 O46 0.85 2.06 2.883(6) 162.6 1_545
O40 H402 O43 0.85 1.88 2.644(6) 148.7 .
C135 H135 O15 0.95 2.65 3.402(8) 136.3 4_566
C137 H13P O15 0.98 2.48 3.285(9) 139.1 4_566
C137 H13R O3 0.98 2.66 3.134(8) 110.4 4_566
C138 H138 N2 0.95 2.53 3.461(18) 166.0 .
C138 H138 O30 0.95 2.64 3.19(2) 116.8 .
O46 H461 O24 0.85 1.98 2.819(6) 166.7 1_565
O46 H462 O47 0.86 2.04 2.824(7) 149.7 4_575
O47 H471 O42 0.84 1.95 2.713(8) 150.4 .
O47 H472 O49 0.85 1.93 2.776(7) 171.7 2_656
O48 H481 O51 0.85 2.02 2.855(9) 167.3 .
O48 H482 O33 0.85 2.19 3.000(8) 158.4 1_656
O49 H491 O53 0.85 2.20 3.020(10) 162.3 .
O49 H492 O12 0.85 2.46 3.188(8) 144.4 1_656
O49 H492 O34 0.85 2.33 3.020(8) 138.2 1_656
O50 H501 O1 0.85 2.13 2.979(7) 179.3 .
O50 H502 O13 0.85 2.06 2.862(7) 156.0 .
O51 H512 O50 0.84 2.34 2.781(8) 113.3 3_666
O52 H521 O6 0.84 2.13 2.846(7) 142.2 1_556
O52 H522 O12 0.86 2.07 2.908(8) 168.2 1_556
O53 H531 O51 0.84 2.10 2.769(9) 136.6 .
O53 H532 O39 0.84 2.07 2.875(8) 161.8 3_656
O54 H541 O39 0.85 2.16 3.014(11) 179.4 1_565
O54 H542 O51 0.85 2.03 2.883(12) 178.9 3_666
C43 H43 O32 0.95 2.37 3.285(9) 162.6 2_544
C43 H43 O52 0.95 2.63 3.222(11) 120.9 1_554
O31 H311 O42 0.85 1.98 2.793(7) 158.4 1_554
O31 H312 O46 0.85 2.01 2.851(6) 166.4 4_575
O32 H321 O47 0.85 1.94 2.774(7) 166.8 1_554
O32 H322 O52 0.85 2.39 3.004(7) 130.0 2
C113 H11F O48 0.98 2.59 3.446(13) 145.5 1_454
O34 H341 O41 0.85 1.94 2.743(7) 157.1 3_565
O34 H342 O48 0.85 1.92 2.719(7) 155.7 1_454
C115 H11H O38 0.98 2.55 3.430(10) 149.3 4
C118 H11N O7 0.98 2.49 3.443(8) 164.3 2_645
C120 H120 O45 0.95 2.52 3.429(13) 160.0 2_646
C123 H123 O54 0.95 2.36 3.261(13) 159.1 1_545
C125 H12J O50 0.98 2.52 3.238(14) 129.5 1_545
C127 H12M O54 0.98 2.50 3.372(16) 148.1 1_545
C127 H12N O35 0.98 2.46 3.280(10) 141.0 4_556
C128 H12Q O21 0.98 2.64 3.502(10) 147.3 4_556
C128 H12R O42 0.98 2.49 3.454(13) 166.1 4_565
O40 H401 O46 0.85 2.06 2.883(6) 162.6 1_545
O40 H402 O43 0.85 1.88 2.644(6) 148.7 .
C135 H135 O15 0.95 2.65 3.402(8) 136.3 4_566
C137 H13P O15 0.98 2.48 3.285(9) 139.1 4_566
C137 H13R O3 0.98 2.66 3.134(8) 110.4 4_566
C138 H138 N2 0.95 2.53 3.461(18) 166.0 .
C138 H138 O30 0.95 2.64 3.19(2) 116.8 .
O46 H461 O24 0.85 1.98 2.819(6) 166.7 1_565
O46 H462 O47 0.86 2.04 2.824(7) 149.7 4_575
O47 H471 O42 0.84 1.95 2.713(8) 150.4 .
O47 H472 O49 0.85 1.93 2.776(7) 171.7 2_656
O48 H481 O51 0.85 2.02 2.855(9) 167.3 .
O48 H482 O33 0.85 2.19 3.000(8) 158.4 1_656
O49 H491 O53 0.85 2.20 3.020(10) 162.3 .
O49 H492 O12 0.85 2.46 3.188(8) 144.4 1_656
O49 H492 O34 0.85 2.33 3.020(8) 138.2 1_656
O50 H501 O1 0.85 2.13 2.979(7) 179.3 .
O50 H502 O13 0.85 2.06 2.862(7) 156.0 .
O51 H512 O50 0.84 2.34 2.781(8) 113.3 3_666
O52 H521 O6 0.84 2.13 2.846(7) 142.2 1_556
O52 H522 O12 0.86 2.07 2.908(8) 168.2 1_556
O53 H531 O51 0.84 2.10 2.769(9) 136.6 .
O53 H532 O39 0.84 2.07 2.875(8) 161.8 3_656
O54 H541 O39 0.85 2.16 3.014(11) 179.4 1_565
O54 H542 O51 0.85 2.03 2.883(12) 178.9 3_666
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
O7 Mn1 O1 C1 -103.1(5) . . . .
O9 Mn1 O1 C1 86.2(5) . . . .
N1 Mn1 O1 C1 -9.6(5) . . . .
N5 Mn1 O1 C1 166.3(5) . . . .
Mn1 O1 C1 C2 -173.9(4) . . . .
Mn1 O1 C1 C6 9.2(8) . . . .
O1 C1 C2 C3 -176.8(6) . . . .
C6 C1 C2 C3 0.3(9) . . . .
C1 C2 C3 C4 -1.6(11) . . . .
C2 C3 C4 C5 1.8(11) . . . .
C3 C4 C5 C6 -0.6(10) . . . .
C4 C5 C6 C1 -0.7(9) . . . .
C4 C5 C6 C7 175.9(6) . . . .
O1 C1 C6 C5 177.7(5) . . . .
C2 C1 C6 C5 0.9(8) . . . .
O1 C1 C6 C7 1.3(9) . . . .
C2 C1 C6 C7 -175.6(6) . . . .
C5 C6 C7 O2 -4.7(8) . . . .
C1 C6 C7 O2 171.9(5) . . . .
C5 C6 C7 N1 175.2(5) . . . .
C1 C6 C7 N1 -8.2(8) . . . .
N1 C7 O2 Mn10 -13.1(7) . . . .
C6 C7 O2 Mn10 166.8(4) . . . .
O2 C7 N1 N2 -0.7(8) . . . .
C6 C7 N1 N2 179.4(5) . . . .
O2 C7 N1 Mn1 -174.9(4) . . . .
C6 C7 N1 Mn1 5.2(8) . . . .
C7 N1 N2 C8 177.6(5) . . . .
Mn1 N1 N2 C8 -7.2(6) . . . .
C7 N1 N2 Mn10 10.5(5) . . . .
Mn1 N1 N2 Mn10 -174.3(2) . . . .
N1 N2 C8 O3 -2.4(7) . . . .
Mn10 N2 C8 O3 157.3(4) . . . .
N1 N2 C8 C9 174.5(5) . . . .
Mn10 N2 C8 C9 -25.7(9) . . . .
N2 C8 O3 Mn1 10.8(7) . . . .
C9 C8 O3 Mn1 -166.2(4) . . . .
N2 C8 C9 C14 138.8(6) . . . .
O3 C8 C9 C14 -44.1(8) . . . .
N2 C8 C9 C10 -47.2(8) . . . .
O3 C8 C9 C10 130.0(6) . . . .
C14 C9 C10 C11 1.3(9) . . . .
C8 C9 C10 C11 -172.9(5) . . . .
C9 C10 C11 C12 -2.3(9) . . . .
C10 C11 C12 C13 1.3(9) . . . .
C11 C12 C13 C14 0.5(9) . . . .
C11 C12 C13 C15 -177.5(5) . . . .
C10 C9 C14 C13 0.5(9) . . . .
C8 C9 C14 C13 174.5(5) . . . .
C12 C13 C14 C9 -1.4(8) . . . .
C15 C13 C14 C9 176.5(5) . . . .
C12 C13 C15 N3 -19.4(8) . . . .
C14 C13 C15 N3 162.7(5) . . . .
C12 C13 C15 O4 158.9(5) . . . .
C14 C13 C15 O4 -19.0(8) . . . .
N3 C15 O4 Mn5 6.0(7) . . . .
C13 C15 O4 Mn5 -172.2(4) . . . .
O4 C15 N3 N4 -4.8(7) . . . .
C13 C15 N3 N4 173.3(5) . . . .
O4 C15 N3 Mn6 164.2(4) . . . .
C13 C15 N3 Mn6 -17.7(10) . . . .
C15 N3 N4 C16 172.1(5) . . . .
Mn6 N3 N4 C16 -1.2(5) . . . .
C15 N3 N4 Mn5 1.4(6) . . . .
Mn6 N3 N4 Mn5 -172.0(2) . . . .
N3 N4 C16 O5 -3.2(8) . . . .
Mn5 N4 C16 O5 166.1(4) . . . .
N3 N4 C16 C17 174.5(5) . . . .
Mn5 N4 C16 C17 -16.3(8) . . . .
N4 C16 O5 Mn6 7.5(7) . . . .
C17 C16 O5 Mn6 -170.2(4) . . . .
O5 C16 C17 C22 -175.4(5) . . . .
N4 C16 C17 C22 6.8(9) . . . .
O5 C16 C17 C18 8.2(8) . . . .
N4 C16 C17 C18 -169.5(5) . . . .
C22 C17 C18 C19 0.1(9) . . . .
C16 C17 C18 C19 176.6(6) . . . .
C17 C18 C19 C20 -1.6(11) . . . .
C18 C19 C20 C21 2.2(11) . . . .
C19 C20 C21 C22 -1.2(11) . . . .
C20 C21 C22 O6 178.8(6) . . . .
C20 C21 C22 C17 -0.4(10) . . . .
C18 C17 C22 O6 -178.2(6) . . . .
C16 C17 C22 O6 5.5(9) . . . .
C18 C17 C22 C21 0.9(9) . . . .
C16 C17 C22 C21 -175.4(6) . . . .
C21 C22 O6 Mn5 172.4(5) . . . .
C17 C22 O6 Mn5 -8.4(9) . . . .
O18 Mn5 O6 C22 -96.2(5) . . . .
N12 Mn5 O6 C22 172.8(5) . . . .
O16 Mn5 O6 C22 92.9(5) . . . .
N4 Mn5 O6 C22 0.9(5) . . . .
O1 Mn1 O7 C23 -99.5(5) . . . .
O3 Mn1 O7 C23 89.2(5) . . . .
N1 Mn1 O7 C23 169.2(5) . . . .
N5 Mn1 O7 C23 -3.9(5) . . . .
Mn1 O7 C23 C24 -173.5(4) . . . .
Mn1 O7 C23 C28 8.1(9) . . . .
O7 C23 C24 C25 -178.5(6) . . . .
C28 C23 C24 C25 0.1(9) . . . .
C23 C24 C25 C26 2.1(11) . . . .
C24 C25 C26 C27 -3.4(11) . . . .
C25 C26 C27 C28 2.6(11) . . . .
C26 C27 C28 C23 -0.4(10) . . . .
C26 C27 C28 C29 -178.6(6) . . . .
O7 C23 C28 C27 177.5(6) . . . .
C24 C23 C28 C27 -0.9(9) . . . .
O7 C23 C28 C29 -4.4(9) . . . .
C24 C23 C28 C29 177.2(5) . . . .
C27 C28 C29 O8 -1.8(8) . . . .
C23 C28 C29 O8 -179.9(5) . . . .
C27 C28 C29 N5 175.0(6) . . . .
C23 C28 C29 N5 -3.1(9) . . . .
N5 C29 O8 Mn2 -4.1(7) . . . .
C28 C29 O8 Mn2 172.7(4) . . . .
O8 C29 N5 N6 3.6(7) . . . .
C28 C29 N5 N6 -173.2(5) . . . .
O8 C29 N5 Mn1 -176.0(4) . . . .
C28 C29 N5 Mn1 7.2(8) . . . .
C29 N5 N6 C30 -177.8(5) . . . .
Mn1 N5 N6 C30 1.9(5) . . . .
C29 N5 N6 Mn2 -1.6(5) . . . .
Mn1 N5 N6 Mn2 178.1(2) . . . .
N5 N6 C30 O9 1.5(7) . . . .
Mn2 N6 C30 O9 -172.9(4) . . . .
N5 N6 C30 C31 -175.8(5) . . . .
Mn2 N6 C30 C31 9.7(9) . . . .
N6 C30 O9 Mn1 -4.2(7) . . . .
C31 C30 O9 Mn1 173.1(4) . . . .
N6 C30 C31 C32 -106.8(7) . . . .
O9 C30 C31 C32 75.8(8) . . . .
N6 C30 C31 C36 74.1(7) . . . .
O9 C30 C31 C36 -103.3(7) . . . .
C36 C31 C32 C33 -2.8(10) . . . .
C30 C31 C32 C33 178.0(7) . . . .
C31 C32 C33 C34 0.5(12) . . . .
C32 C33 C34 C35 1.3(12) . . . .
C33 C34 C35 C36 -0.7(10) . . . .
C33 C34 C35 C37 179.7(6) . . . .
C32 C31 C36 C35 3.4(9) . . . .
C30 C31 C36 C35 -177.4(5) . . . .
C34 C35 C36 C31 -1.7(9) . . . .
C37 C35 C36 C31 178.0(6) . . . .
C36 C35 C37 N7 -99.8(7) . . . .
C34 C35 C37 N7 79.8(8) . . . .
C36 C35 C37 O10 73.7(7) . . . .
C34 C35 C37 O10 -106.6(7) . . . .
N7 C37 O10 Mn4 -3.9(7) . . . .
C35 C37 O10 Mn4 -177.0(4) . . . .
O10 C37 N7 N8 -0.3(8) . . . .
C35 C37 N7 N8 172.8(5) . . . .
O10 C37 N7 Mn3 -168.1(4) . . . .
C35 C37 N7 Mn3 5.0(9) . . . .
C37 N7 N8 C38 -169.0(5) . . . .
Mn3 N7 N8 C38 1.8(6) . . . .
C37 N7 N8 Mn4 4.5(6) . . . .
Mn3 N7 N8 Mn4 175.3(2) . . . .
N7 N8 C38 O11 -1.5(8) . . . .
Mn4 N8 C38 O11 -173.5(5) . . . .
N7 N8 C38 C39 177.7(5) . . . .
Mn4 N8 C38 C39 5.8(9) . . . .
N8 C38 O11 Mn3 0.4(8) . . . .
C39 C38 O11 Mn3 -178.9(4) . . . .
O11 C38 C39 C40 4.4(9) . . . .
N8 C38 C39 C40 -174.9(7) . . . .
O11 C38 C39 C44 -174.8(6) . . . .
N8 C38 C39 C44 5.9(9) . . . .
C44 C39 C40 C41 2.6(13) . . . .
C38 C39 C40 C41 -176.7(8) . . . .
C39 C40 C41 C42 0.6(15) . . . .
C40 C41 C42 C43 -1.1(15) . . . .
C41 C42 C43 C44 -1.6(14) . . . .
C40 C39 C44 O12 178.3(7) . . . .
C38 C39 C44 O12 -2.5(10) . . . .
C40 C39 C44 C43 -5.0(10) . . . .
C38 C39 C44 C43 174.2(6) . . . .
C42 C43 C44 O12 -178.4(7) . . . .
C42 C43 C44 C39 4.6(11) . . . .
C39 C44 O12 Mn4 -12.6(10) . . . .
C43 C44 O12 Mn4 170.7(5) . . . .
N8 Mn4 O12 C44 17.3(6) . . . .
O17 Mn4 O12 C44 -161.5(5) . . . .
O34 Mn4 O12 C44 109.2(5) . . . .
N11 Mn4 O12 C44 -87.3(5) . . . .
N9 Mn2 O13 C45 -3.2(5) . . . .
O8 Mn2 O13 C45 178.2(5) . . . .
O31 Mn2 O13 C45 94.0(5) . . . .
N6 Mn2 O13 C45 -109.1(5) . . . .
Mn2 O13 C45 C46 -177.7(4) . . . .
Mn2 O13 C45 C50 1.9(9) . . . .
O13 C45 C46 C47 180.0(6) . . . .
C50 C45 C46 C47 0.3(10) . . . .
C45 C46 C47 C48 -0.2(11) . . . .
C46 C47 C48 C49 -0.5(11) . . . .
C47 C48 C49 C50 1.2(11) . . . .
C48 C49 C50 C45 -1.1(10) . . . .
C48 C49 C50 C51 177.8(6) . . . .
O13 C45 C50 C49 -179.3(6) . . . .
C46 C45 C50 C49 0.3(9) . . . .
O13 C45 C50 C51 1.9(9) . . . .
C46 C45 C50 C51 -178.5(6) . . . .
C49 C50 C51 O14 -1.5(9) . . . .
C45 C50 C51 O14 177.4(6) . . . .
C49 C50 C51 N9 178.3(6) . . . .
C45 C50 C51 N9 -2.9(9) . . . .
N9 C51 O14 Mn3 0.0(8) . . . .
C50 C51 O14 Mn3 179.8(4) . . . .
O14 C51 N9 N10 1.0(8) . . . .
C50 C51 N9 N10 -178.8(5) . . . .
O14 C51 N9 Mn2 -179.9(4) . . . .
C50 C51 N9 Mn2 0.3(9) . . . .
C51 N9 N10 C52 178.2(5) . . . .
Mn2 N9 N10 C52 -1.1(6) . . . .
C51 N9 N10 Mn3 -1.4(6) . . . .
Mn2 N9 N10 Mn3 179.3(2) . . . .
N9 N10 C52 O15 0.2(8) . . . .
Mn3 N10 C52 O15 179.7(4) . . . .
N9 N10 C52 C53 177.7(5) . . . .
Mn3 N10 C52 C53 -2.9(9) . . . .
N10 C52 O15 Mn2 0.8(7) . . . .
C53 C52 O15 Mn2 -176.7(4) . . . .
N10 C52 C53 C58 -86.2(7) . . . .
O15 C52 C53 C58 91.4(7) . . . .
N10 C52 C53 C54 97.2(7) . . . .
O15 C52 C53 C54 -85.2(7) . . . .
C58 C53 C54 C55 -4.4(9) . . . .
C52 C53 C54 C55 172.2(6) . . . .
C53 C54 C55 C56 1.8(10) . . . .
C54 C55 C56 C57 1.6(10) . . . .
C55 C56 C57 C58 -2.5(9) . . . .
C55 C56 C57 C59 -179.1(6) . . . .
C54 C53 C58 C57 3.5(9) . . . .
C52 C53 C58 C57 -173.1(5) . . . .
C56 C57 C58 C53 0.0(9) . . . .
C59 C57 C58 C53 176.6(5) . . . .
C56 C57 C59 O16 44.8(8) . . . .
C58 C57 C59 O16 -131.8(6) . . . .
C56 C57 C59 N11 -136.1(6) . . . .
C58 C57 C59 N11 47.3(8) . . . .
N11 C59 O16 Mn5 -12.3(7) . . . .
C57 C59 O16 Mn5 166.8(4) . . . .
O16 C59 N11 N12 4.3(7) . . . .
C57 C59 N11 N12 -174.8(5) . . . .
O16 C59 N11 Mn4 -150.0(4) . . . .
C57 C59 N11 Mn4 31.0(9) . . . .
C59 N11 N12 C60 -167.5(5) . . . .
Mn4 N11 N12 C60 -4.9(5) . . . .
C59 N11 N12 Mn5 6.0(6) . . . .
Mn4 N11 N12 Mn5 168.6(2) . . . .
N11 N12 C60 O17 2.3(8) . . . .
Mn5 N12 C60 O17 -170.1(4) . . . .
N11 N12 C60 C61 -176.4(5) . . . .
Mn5 N12 C60 C61 11.2(8) . . . .
N12 C60 O17 Mn4 2.6(8) . . . .
C61 C60 O17 Mn4 -178.7(4) . . . .
O17 C60 C61 C62 4.3(9) . . . .
N12 C60 C61 C62 -177.0(5) . . . .
O17 C60 C61 C66 -171.7(6) . . . .
N12 C60 C61 C66 7.0(9) . . . .
C66 C61 C62 C63 2.6(10) . . . .
C60 C61 C62 C63 -173.6(6) . . . .
C61 C62 C63 C64 0.2(10) . . . .
C62 C63 C64 C65 -0.8(11) . . . .
C63 C64 C65 C66 -1.4(10) . . . .
C64 C65 C66 O18 -178.7(6) . . . .
C64 C65 C66 C61 4.1(9) . . . .
C62 C61 C66 O18 178.5(6) . . . .
C60 C61 C66 O18 -5.6(9) . . . .
C62 C61 C66 C65 -4.6(9) . . . .
C60 C61 C66 C65 171.3(6) . . . .
C65 C66 O18 Mn5 168.3(4) . . . .
C61 C66 O18 Mn5 -14.7(8) . . . .
O6 Mn5 O18 C66 -70.3(5) . . . .
O4 Mn5 O18 C66 118.2(5) . . . .
N12 Mn5 O18 C66 23.4(5) . . . .
O16 Mn5 O18 C66 52.1(12) . . . .
N4 Mn5 O18 C66 -162.6(5) . . . .
O21 Mn6 O19 C67 69.0(9) . . . .
N13 Mn6 O19 C67 31.7(4) . . . .
O5 Mn6 O19 C67 -141.7(4) . . . .
O35 Mn6 O19 C67 -55.9(4) . . . .
N3 Mn6 O19 C67 146.4(4) . . . .
Mn6 O19 C67 C68 158.0(4) . . . .
Mn6 O19 C67 C72 -22.2(8) . . . .
O19 C67 C68 C69 -176.2(6) . . . .
C72 C67 C68 C69 4.0(9) . . . .
C67 C68 C69 C70 -1.1(11) . . . .
C68 C69 C70 C71 -2.1(10) . . . .
C69 C70 C71 C72 2.5(10) . . . .
C70 C71 C72 C67 0.4(9) . . . .
C70 C71 C72 C73 -179.1(6) . . . .
O19 C67 C72 C71 176.6(5) . . . .
C68 C67 C72 C71 -3.6(9) . . . .
O19 C67 C72 C73 -3.9(9) . . . .
C68 C67 C72 C73 175.9(6) . . . .
C71 C72 C73 O20 8.0(8) . . . .
C67 C72 C73 O20 -171.5(5) . . . .
C71 C72 C73 N13 -173.0(5) . . . .
C67 C72 C73 N13 7.4(8) . . . .
N13 C73 O20 Mn7 7.0(7) . . . .
C72 C73 O20 Mn7 -174.2(4) . . . .
O20 C73 N13 N14 -0.1(7) . . . .
C72 C73 N13 N14 -179.0(4) . . . .
O20 C73 N13 Mn6 -166.4(4) . . . .
C72 C73 N13 Mn6 14.7(8) . . . .
C73 N13 N14 C74 -163.9(5) . . . .
Mn6 N13 N14 C74 4.4(5) . . . .
C73 N13 N14 Mn7 -5.3(5) . . . .
Mn6 N13 N14 Mn7 163.1(2) . . . .
N13 N14 C74 O21 3.4(7) . . . .
Mn7 N14 C74 O21 -145.2(4) . . . .
N13 N14 C74 C75 -170.9(5) . . . .
Mn7 N14 C74 C75 40.5(8) . . . .
N14 C74 O21 Mn6 -9.5(7) . . . .
C75 C74 O21 Mn6 164.7(4) . . . .
O21 C74 C75 C80 -133.7(6) . . . .
N14 C74 C75 C80 40.7(8) . . . .
O21 C74 C75 C76 43.1(8) . . . .
N14 C74 C75 C76 -142.5(6) . . . .
C80 C75 C76 C77 1.0(9) . . . .
C74 C75 C76 C77 -175.8(6) . . . .
C75 C76 C77 C78 0.8(11) . . . .
C76 C77 C78 C79 -1.5(11) . . . .
C77 C78 C79 C80 0.4(10) . . . .
C77 C78 C79 C81 176.5(6) . . . .
C76 C75 C80 C79 -2.1(9) . . . .
C74 C75 C80 C79 174.8(5) . . . .
C78 C79 C80 C75 1.4(9) . . . .
C81 C79 C80 C75 -175.0(5) . . . .
C78 C79 C81 N15 93.3(8) . . . .
C80 C79 C81 N15 -90.5(7) . . . .
C78 C79 C81 O22 -90.6(8) . . . .
C80 C79 C81 O22 85.6(7) . . . .
N15 C81 O22 Mn9 -0.1(7) . . . .
C79 C81 O22 Mn9 -176.1(4) . . . .
O22 C81 N15 N16 -3.0(8) . . . .
C79 C81 N15 N16 172.9(5) . . . .
O22 C81 N15 Mn8 -169.5(4) . . . .
C79 C81 N15 Mn8 6.3(9) . . . .
C81 N15 N16 C82 -172.2(5) . . . .
Mn8 N15 N16 C82 -2.3(6) . . . .
C81 N15 N16 Mn9 4.6(6) . . . .
Mn8 N15 N16 Mn9 174.5(2) . . . .
N15 N16 C82 O23 -0.2(8) . . . .
Mn9 N16 C82 O23 -176.2(5) . . . .
N15 N16 C82 C83 176.4(5) . . . .
Mn9 N16 C82 C83 0.4(9) . . . .
N16 C82 O23 Mn8 2.8(8) . . . .
C83 C82 O23 Mn8 -173.7(4) . . . .
O23 C82 C83 C84 5.4(9) . . . .
N16 C82 C83 C84 -171.3(6) . . . .
O23 C82 C83 C88 -175.0(6) . . . .
N16 C82 C83 C88 8.4(9) . . . .
C88 C83 C84 C85 -2.4(11) . . . .
C82 C83 C84 C85 177.2(7) . . . .
C83 C84 C85 C86 2.8(12) . . . .
C84 C85 C86 C87 -2.1(12) . . . .
C85 C86 C87 C88 1.1(12) . . . .
C86 C87 C88 O24 178.1(6) . . . .
C86 C87 C88 C83 -0.6(10) . . . .
C84 C83 C88 O24 -177.4(6) . . . .
C82 C83 C88 O24 3.0(9) . . . .
C84 C83 C88 C87 1.3(9) . . . .
C82 C83 C88 C87 -178.3(6) . . . .
C87 C88 O24 Mn9 158.2(5) . . . .
C83 C88 O24 Mn9 -23.2(8) . . . .
N16 Mn9 O24 C88 23.9(5) . . . .
O29 Mn9 O24 C88 -156.3(5) . . . .
O39 Mn9 O24 C88 118.3(5) . . . .
N19 Mn9 O24 C88 -82.3(5) . . . .
N17 Mn7 O25 C89 31.5(5) . . . .
O20 Mn7 O25 C89 -144.9(5) . . . .
O36 Mn7 O25 C89 120.8(5) . . . .
N14 Mn7 O25 C89 -70.0(5) . . . .
Mn7 O25 C89 C94 -31.0(8) . . . .
Mn7 O25 C89 C90 149.8(5) . . . .
O25 C89 C90 C91 177.3(8) . . . .
C94 C89 C90 C91 -1.9(11) . . . .
C89 C90 C91 C92 0.6(15) . . . .
C90 C91 C92 C93 -0.5(16) . . . .
C91 C92 C93 C94 1.8(14) . . . .
C92 C93 C94 C89 -3.2(12) . . . .
C92 C93 C94 C95 175.3(8) . . . .
O25 C89 C94 C93 -176.0(6) . . . .
C90 C89 C94 C93 3.2(10) . . . .
O25 C89 C94 C95 5.6(10) . . . .
C90 C89 C94 C95 -175.2(6) . . . .
C93 C94 C95 O26 6.5(9) . . . .
C89 C94 C95 O26 -175.0(6) . . . .
C93 C94 C95 N17 -170.0(6) . . . .
C89 C94 C95 N17 8.5(9) . . . .
N17 C95 O26 Mn8 -0.3(8) . . . .
C94 C95 O26 Mn8 -176.6(4) . . . .
O26 C95 N17 N18 -0.9(8) . . . .
C94 C95 N17 N18 175.6(5) . . . .
O26 C95 N17 Mn7 -173.6(4) . . . .
C94 C95 N17 Mn7 2.8(8) . . . .
C95 N17 N18 C96 -167.0(5) . . . .
Mn7 N17 N18 C96 7.0(6) . . . .
C95 N17 N18 Mn8 1.5(6) . . . .
Mn7 N17 N18 Mn8 175.5(2) . . . .
N17 N18 C96 O27 -1.0(8) . . . .
Mn8 N18 C96 O27 -165.5(4) . . . .
N17 N18 C96 C97 173.9(5) . . . .
Mn8 N18 C96 C97 9.4(9) . . . .
N18 C96 O27 Mn7 -5.4(7) . . . .
C97 C96 O27 Mn7 179.4(4) . . . .
N18 C96 C97 C102 -95.1(7) . . . .
O27 C96 C97 C102 80.1(7) . . . .
N18 C96 C97 C98 92.6(8) . . . .
O27 C96 C97 C98 -92.2(7) . . . .
C102 C97 C98 C99 -1.8(9) . . . .
C96 C97 C98 C99 170.4(6) . . . .
C97 C98 C99 C100 -0.9(11) . . . .
C98 C99 C100 C101 2.8(11) . . . .
C99 C100 C101 C102 -2.0(9) . . . .
C99 C100 C101 C103 -178.3(6) . . . .
C98 C97 C102 C101 2.6(9) . . . .
C96 C97 C102 C101 -170.1(5) . . . .
C100 C101 C102 C97 -0.7(9) . . . .
C103 C101 C102 C97 175.7(5) . . . .
C102 C101 C103 O28 -135.5(6) . . . .
C100 C101 C103 O28 40.8(8) . . . .
C102 C101 C103 N19 40.3(8) . . . .
C100 C101 C103 N19 -143.4(6) . . . .
N19 C103 O28 Mn10 -0.5(7) . . . .
C101 C103 O28 Mn10 175.1(4) . . . .
O28 C103 N19 N20 3.6(7) . . . .
C101 C103 N19 N20 -172.1(5) . . . .
O28 C103 N19 Mn9 -146.3(5) . . . .
C101 C103 N19 Mn9 38.0(8) . . . .
C103 N19 N20 C104 -163.5(5) . . . .
Mn9 N19 N20 C104 -5.1(5) . . . .
C103 N19 N20 Mn10 -4.9(6) . . . .
Mn9 N19 N20 Mn10 153.6(2) . . . .
N19 N20 C104 O29 1.9(7) . . . .
Mn10 N20 C104 O29 -153.2(4) . . . .
N19 N20 C104 C105 -177.6(5) . . . .
Mn10 N20 C104 C105 27.2(8) . . . .
N20 C104 O29 Mn9 3.4(7) . . . .
C105 C104 O29 Mn9 -177.1(4) . . . .
O29 C104 C105 C106 -10.4(8) . . . .
N20 C104 C105 C106 169.2(5) . . . .
O29 C104 C105 C110 172.0(5) . . . .
N20 C104 C105 C110 -8.4(9) . . . .
C110 C105 C106 C107 1.2(10) . . . .
C104 C105 C106 C107 -176.5(6) . . . .
C105 C106 C107 C108 -0.7(10) . . . .
C106 C107 C108 C109 -0.7(11) . . . .
C107 C108 C109 C110 1.6(11) . . . .
C106 C105 C110 O30 179.6(6) . . . .
C104 C105 C110 O30 -2.8(9) . . . .
C106 C105 C110 C109 -0.3(9) . . . .
C104 C105 C110 C109 177.2(6) . . . .
C108 C109 C110 O30 179.0(6) . . . .
C108 C109 C110 C105 -1.1(10) . . . .
C105 C110 O30 Mn10 -5.4(9) . . . .
C109 C110 O30 Mn10 174.5(4) . . . .
N20 Mn10 O30 C110 16.0(5) . . . .
O28 Mn10 O30 C110 48.9(12) . . . .
O2 Mn10 O30 C110 -155.0(5) . . . .
O40 Mn10 O30 C110 -71.6(5) . . . .
N2 Mn10 O30 C110 132.3(5) . . . .
Mn3 O33 C111 N21 -172.8(10) . . . .
O33 C111 N21 C113 -11(2) . . . .
O33 C111 N21 C112 -165.0(13) . . . .
Mn6 O35 C114 N22 156.2(6) . . . .
O35 C114 N22 C115 -175.1(7) . . . .
O35 C114 N22 C116 2.0(12) . . . .
Mn7 O36 C117 N23 -174.3(5) . . . .
O36 C117 N23 C118 -1.2(11) . . . .
O36 C117 N23 C119 -177.9(7) . . . .
Mn8 O37 C120 N24 130.0(6) . . . .
O37 C120 N24 C121 -0.9(12) . . . .
O37 C120 N24 C122 176.1(8) . . . .
Mn8 O38 C123 N25 105.6(8) . . . .
O38 C123 N25 C125 -175.2(8) . . . .
O38 C123 N25 C124 -3.0(13) . . . .
Mn9 O39 C126 N26 -92.6(9) . . . .
O39 C126 N26 C127 12.5(16) . . . .
O39 C126 N26 C128 177.3(8) . . . .
O41 C129 N27 C130 179.5(7) . . . .
O41 C129 N27 C131 0.2(11) . . . .
O42 C132 N28 C133 -0.3(14) . . . .
O42 C132 N28 C134 -176.7(9) . . . .
O43 C135 N29 C137 -178.5(7) . . . .
O43 C135 N29 C136 5.7(11) . . . .
O44 C138 N30 C139 0(2) . . . .
O44 C138 N30 C140 -175.5(13) . . . .
O45 C141 N31 C142 -170.4(14) . . . .
O45 C141 N31 C143 3(2) . . . .
