#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029956.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_7029956
loop_
_publ_author_name
'Hoeke, Veronika'
'Heidemeier, Maik'
'Krickemeyer, Erich'
'Stammler, Anja'
'Bögge, Hartmut'
'Schnack, Jürgen'
'Glaser, Thorsten'
_publ_section_title
;
 Structural influences on the exchange coupling and zero-field splitting
 in the single-molecule magnet [Mn(III)6Mn(III)]3+.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12942
_journal_page_last               12959
_journal_paper_doi               10.1039/c2dt31590d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C450 H576 B6 Mn14 N36 O42'
_chemical_formula_weight         7995.49
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.3170(10)
_cell_angle_beta                 92.5350(10)
_cell_angle_gamma                105.7840(10)
_cell_formula_units_Z            1
_cell_length_a                   18.9427(7)
_cell_length_b                   20.2052(7)
_cell_length_c                   29.9825(10)
_cell_measurement_reflns_used    8071
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.26
_cell_volume                     10942.7(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            113367
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.8386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4244
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2537
_refine_ls_number_reflns         47034
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+7.3055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                34891
_reflns_number_total             47034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31590d.txt
_cod_data_source_block           gl1535
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029956
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 0.359157(19) 0.521447(16) 0.352156(11) 0.02391(7) Uani 1 1 d . . .
Mn2 Mn 0.350606(18) 0.666396(16) 0.560784(11) 0.02307(7) Uani 1 1 d . . .
Mn3 Mn 0.239223(19) 0.321248(16) 0.510870(11) 0.02451(8) Uani 1 1 d . . .
Mn4 Mn 0.5000 0.5000 0.5000 0.01943(9) Uani 1 2 d S . .
O11 O 0.27621(9) 0.47052(8) 0.37820(5) 0.0274(3) Uani 1 1 d . . .
O12 O 0.37858(9) 0.44287(8) 0.32243(5) 0.0287(3) Uani 1 1 d . . .
O21 O 0.30213(9) 0.64123(7) 0.50260(5) 0.0265(3) Uani 1 1 d . . .
O22 O 0.41212(9) 0.74788(8) 0.54521(5) 0.0313(4) Uani 1 1 d . . .
O31 O 0.21073(9) 0.40456(8) 0.51947(5) 0.0273(3) Uani 1 1 d . . .
O32 O 0.26373(10) 0.32092(8) 0.57201(5) 0.0319(4) Uani 1 1 d . . .
O403 O 0.11961(10) 0.26145(10) 0.52148(7) 0.0415(4) Uani 1 1 d D . .
H40O H 0.1009(18) 0.2183(10) 0.5153(12) 0.066(11) Uiso 1 1 d D . .
N11 N 0.33093(10) 0.60576(9) 0.37256(6) 0.0255(4) Uani 1 1 d . . .
N12 N 0.41711(11) 0.58139(9) 0.31087(6) 0.0276(4) Uani 1 1 d . . .
N21 N 0.26840(10) 0.59804(9) 0.58209(6) 0.0265(4) Uani 1 1 d . . .
N22 N 0.36813(10) 0.70344(9) 0.62553(6) 0.0252(4) Uani 1 1 d . . .
N31 N 0.20958(10) 0.31259(9) 0.44617(6) 0.0264(4) Uani 1 1 d . . .
N32 N 0.24910(10) 0.22652(9) 0.49430(6) 0.0257(4) Uani 1 1 d . . .
N41 N 0.43603(11) 0.53070(10) 0.40861(7) 0.0303(4) Uani 1 1 d . . .
N42 N 0.42295(11) 0.60219(10) 0.55078(7) 0.0301(4) Uani 1 1 d . . .
N43 N 0.35460(11) 0.37921(10) 0.50107(7) 0.0326(4) Uani 1 1 d . . .
C1 C 0.26195(12) 0.48882(11) 0.41940(7) 0.0239(4) Uani 1 1 d . . .
C2 C 0.27875(12) 0.55954(11) 0.43791(7) 0.0243(4) Uani 1 1 d . . .
C3 C 0.27526(12) 0.57595(11) 0.48503(7) 0.0234(4) Uani 1 1 d . . .
C4 C 0.24550(12) 0.52330(11) 0.51197(7) 0.0242(4) Uani 1 1 d . . .
C5 C 0.22782(11) 0.45230(11) 0.49236(7) 0.0237(4) Uani 1 1 d . . .
C6 C 0.23125(12) 0.43510(11) 0.44583(7) 0.0241(4) Uani 1 1 d . . .
C11 C 0.29819(12) 0.61457(11) 0.40918(7) 0.0247(5) Uani 1 1 d . . .
C12 C 0.27405(14) 0.67976(12) 0.41999(8) 0.0313(5) Uani 1 1 d . . .
H12A H 0.2483 0.6886 0.3932 0.047 Uiso 1 1 calc R . .
H12B H 0.3173 0.7191 0.4295 0.047 Uiso 1 1 calc R . .
H12C H 0.2409 0.6737 0.4443 0.047 Uiso 1 1 calc R . .
C13 C 0.34658(14) 0.65697(12) 0.34012(8) 0.0302(5) Uani 1 1 d . . .
H13A H 0.3495 0.7037 0.3554 0.036 Uiso 1 1 calc R . .
H13B H 0.3067 0.6447 0.3156 0.036 Uiso 1 1 calc R . .
C14 C 0.41955(14) 0.65667(11) 0.32083(8) 0.0303(5) Uani 1 1 d . . .
C15 C 0.48389(15) 0.69083(13) 0.35595(9) 0.0388(6) Uani 1 1 d . . .
H15A H 0.4774 0.6665 0.3827 0.058 Uiso 1 1 calc R . .
H15B H 0.4854 0.7395 0.3644 0.058 Uiso 1 1 calc R . .
H15C H 0.5301 0.6884 0.3433 0.058 Uiso 1 1 calc R . .
C16 C 0.42715(17) 0.69438(13) 0.27909(9) 0.0421(6) Uani 1 1 d . . .
H16A H 0.3900 0.6677 0.2553 0.063 Uiso 1 1 calc R . .
H16B H 0.4764 0.6992 0.2686 0.063 Uiso 1 1 calc R . .
H16C H 0.4200 0.7404 0.2866 0.063 Uiso 1 1 calc R . .
C17 C 0.45301(14) 0.56041(12) 0.27928(8) 0.0300(5) Uani 1 1 d . . .
H17A H 0.4786 0.5945 0.2618 0.036 Uiso 1 1 calc R . .
C21 C 0.22968(12) 0.54074(11) 0.55815(8) 0.0263(5) Uani 1 1 d . . .
C22 C 0.16306(14) 0.49612(13) 0.57692(9) 0.0351(6) Uani 1 1 d . . .
H22A H 0.1335 0.5254 0.5898 0.053 Uiso 1 1 calc R . .
H22B H 0.1790 0.4720 0.6004 0.053 Uiso 1 1 calc R . .
H22C H 0.1334 0.4620 0.5527 0.053 Uiso 1 1 calc R . .
C23 C 0.24948(13) 0.62245(13) 0.62705(8) 0.0316(5) Uani 1 1 d . . .
H23A H 0.2205 0.5827 0.6411 0.038 Uiso 1 1 calc R . .
H23B H 0.2196 0.6553 0.6244 0.038 Uiso 1 1 calc R . .
C24 C 0.32094(13) 0.65826(11) 0.65582(8) 0.0289(5) Uani 1 1 d . . .
C25 C 0.35956(15) 0.60460(13) 0.66777(9) 0.0372(6) Uani 1 1 d . . .
H25A H 0.4057 0.6280 0.6860 0.056 Uiso 1 1 calc R . .
H25B H 0.3702 0.5797 0.6401 0.056 Uiso 1 1 calc R . .
H25C H 0.3276 0.5716 0.6849 0.056 Uiso 1 1 calc R . .
C26 C 0.30387(16) 0.69886(13) 0.69796(9) 0.0410(6) Uani 1 1 d . . .
H26D H 0.3490 0.7185 0.7178 0.061 Uiso 1 1 calc R . .
H26E H 0.2671 0.6678 0.7138 0.061 Uiso 1 1 calc R . .
H26F H 0.2846 0.7364 0.6894 0.061 Uiso 1 1 calc R . .
C27 C 0.41513(13) 0.76128(11) 0.64162(8) 0.0272(5) Uani 1 1 d . . .
H27A H 0.4182 0.7733 0.6733 0.033 Uiso 1 1 calc R . .
C31 C 0.20544(12) 0.36353(11) 0.42404(7) 0.0246(4) Uani 1 1 d . . .
C32 C 0.16792(13) 0.34891(12) 0.37719(8) 0.0309(5) Uani 1 1 d . . .
H32A H 0.1215 0.3124 0.3764 0.046 Uiso 1 1 calc R . .
H32B H 0.1999 0.3337 0.3560 0.046 Uiso 1 1 calc R . .
H32C H 0.1580 0.3912 0.3687 0.046 Uiso 1 1 calc R . .
C33 C 0.18410(14) 0.23907(11) 0.42613(8) 0.0298(5) Uani 1 1 d . . .
H33A H 0.1841 0.2356 0.3929 0.036 Uiso 1 1 calc R . .
H33B H 0.1334 0.2179 0.4340 0.036 Uiso 1 1 calc R . .
C34 C 0.23701(13) 0.20117(11) 0.44492(7) 0.0283(5) Uani 1 1 d . . .
C35 C 0.31109(15) 0.22246(14) 0.42475(8) 0.0372(6) Uani 1 1 d . . .
H35A H 0.3448 0.1995 0.4381 0.056 Uiso 1 1 calc R . .
H35B H 0.3318 0.2729 0.4310 0.056 Uiso 1 1 calc R . .
H35C H 0.3043 0.2087 0.3921 0.056 Uiso 1 1 calc R . .
C36 C 0.20220(16) 0.12303(12) 0.43466(8) 0.0362(6) Uani 1 1 d . . .
H36A H 0.2374 0.0987 0.4442 0.054 Uiso 1 1 calc R . .
H36B H 0.1890 0.1106 0.4022 0.054 Uiso 1 1 calc R . .
H36C H 0.1578 0.1097 0.4510 0.054 Uiso 1 1 calc R . .
C37 C 0.26312(14) 0.18836(12) 0.52302(8) 0.0318(5) Uani 1 1 d . . .
H37A H 0.2644 0.1431 0.5113 0.038 Uiso 1 1 calc R . .
C41 C 0.53881(12) 0.47953(11) 0.55802(7) 0.0247(5) Uani 1 1 d . . .
C42 C 0.45205(12) 0.56478(11) 0.53287(7) 0.0238(4) Uani 1 1 d . . .
C43 C 0.40844(12) 0.42254(11) 0.50061(7) 0.0252(5) Uani 1 1 d . . .
C101 C 0.42194(13) 0.43527(12) 0.29018(7) 0.0270(5) Uani 1 1 d . . .
C102 C 0.45862(13) 0.49132(12) 0.26755(8) 0.0300(5) Uani 1 1 d . . .
C103 C 0.50325(15) 0.48099(13) 0.23251(8) 0.0349(6) Uani 1 1 d . . .
H10B H 0.5273 0.5194 0.2179 0.042 Uiso 1 1 calc R . .
C104 C 0.51287(15) 0.41718(13) 0.21896(8) 0.0349(5) Uani 1 1 d . . .
C105 C 0.47568(14) 0.36231(13) 0.24225(8) 0.0330(5) Uani 1 1 d . . .
H10A H 0.4813 0.3176 0.2331 0.040 Uiso 1 1 calc R . .
C106 C 0.43206(13) 0.36852(12) 0.27712(8) 0.0287(5) Uani 1 1 d . . .
C110 C 0.39806(14) 0.30740(12) 0.30306(8) 0.0320(5) Uani 1 1 d . . .
C111 C 0.43148(15) 0.32514(14) 0.35209(8) 0.0376(6) Uani 1 1 d . . .
H11A H 0.4146 0.3629 0.3672 0.056 Uiso 1 1 calc R . .
H11B H 0.4853 0.3396 0.3525 0.056 Uiso 1 1 calc R . .
H11C H 0.4159 0.2842 0.3678 0.056 Uiso 1 1 calc R . .
C112 C 0.31436(15) 0.29230(13) 0.30179(10) 0.0395(6) Uani 1 1 d . . .
H11D H 0.3015 0.3334 0.3155 0.059 Uiso 1 1 calc R . .
H11E H 0.2943 0.2533 0.3186 0.059 Uiso 1 1 calc R . .
H11F H 0.2935 0.2805 0.2705 0.059 Uiso 1 1 calc R . .
C113 C 0.41530(17) 0.24062(13) 0.28290(10) 0.0440(7) Uani 1 1 d . . .
H11G H 0.3948 0.2032 0.3009 0.066 Uiso 1 1 calc R . .
H11H H 0.4687 0.2487 0.2831 0.066 Uiso 1 1 calc R . .
H11I H 0.3933 0.2274 0.2519 0.066 Uiso 1 1 calc R . .
C120 C 0.55891(17) 0.40298(15) 0.18011(9) 0.0430(6) Uani 1 1 d . . .
C121 C 0.6081(2) 0.3588(2) 0.19248(12) 0.0666(10) Uani 1 1 d . . .
H12D H 0.6401 0.3819 0.2195 0.100 Uiso 1 1 calc R . .
H12E H 0.6383 0.3525 0.1675 0.100 Uiso 1 1 calc R . .
H12F H 0.5776 0.3135 0.1984 0.100 Uiso 1 1 calc R . .
C123 C 0.6073(3) 0.4700(2) 0.16694(14) 0.0896(15) Uani 1 1 d . . .
H12I H 0.6415 0.4950 0.1926 0.134 Uiso 1 1 calc R . .
H12J H 0.5765 0.4989 0.1579 0.134 Uiso 1 1 calc R . .
H12K H 0.6353 0.4594 0.1417 0.134 Uiso 1 1 calc R . .
C122 C 0.5064(2) 0.3639(3) 0.13959(11) 0.0823(13) Uani 1 1 d . . .
H12L H 0.5349 0.3564 0.1140 0.124 Uiso 1 1 calc R . .
H12M H 0.4732 0.3912 0.1317 0.124 Uiso 1 1 calc R . .
H12N H 0.4775 0.3190 0.1472 0.124 Uiso 1 1 calc R . .
C201 C 0.45916(13) 0.80150(11) 0.56957(8) 0.0286(5) Uani 1 1 d . . .
C202 C 0.46327(13) 0.80950(11) 0.61711(8) 0.0274(5) Uani 1 1 d . . .
C203 C 0.51140(13) 0.86900(12) 0.64213(8) 0.0301(5) Uani 1 1 d . . .
H20A H 0.5129 0.8737 0.6741 0.036 Uiso 1 1 calc R . .
C204 C 0.55623(14) 0.92030(12) 0.62160(8) 0.0329(5) Uani 1 1 d . . .
C205 C 0.55191(15) 0.91051(13) 0.57440(9) 0.0384(6) Uani 1 1 d . . .
H20B H 0.5830 0.9454 0.5598 0.046 Uiso 1 1 calc R . .
C206 C 0.50577(15) 0.85389(13) 0.54757(8) 0.0360(6) Uani 1 1 d . . .
C210 C 0.5029(2) 0.84725(16) 0.49604(9) 0.0603(10) Uani 1 1 d . . .
C211 C 0.5602(3) 0.9084(2) 0.47969(11) 0.0936(17) Uani 1 1 d . . .
H21G H 0.6095 0.9100 0.4919 0.140 Uiso 1 1 calc R . .
H21H H 0.5492 0.9520 0.4900 0.140 Uiso 1 1 calc R . .
H21I H 0.5581 0.9019 0.4467 0.140 Uiso 1 1 calc R . .
C212 C 0.4267(2) 0.8485(2) 0.47779(12) 0.0836(14) Uani 1 1 d . . .
H21A H 0.3893 0.8095 0.4870 0.125 Uiso 1 1 calc R . .
H21B H 0.4246 0.8446 0.4449 0.125 Uiso 1 1 calc R . .
H21C H 0.4174 0.8922 0.4898 0.125 Uiso 1 1 calc R . .
C213 C 0.5203(2) 0.77995(19) 0.47711(11) 0.0793(13) Uani 1 1 d . . .
H21D H 0.4803 0.7399 0.4825 0.119 Uiso 1 1 calc R . .
H21E H 0.5665 0.7777 0.4921 0.119 Uiso 1 1 calc R . .
H21F H 0.5252 0.7794 0.4447 0.119 Uiso 1 1 calc R . .
C220 C 0.60801(16) 0.98695(13) 0.64745(9) 0.0422(6) Uani 1 1 d . . .
C221 C 0.6874(2) 0.9909(2) 0.63768(15) 0.0854(13) Uani 1 1 d . . .
H22G H 0.6994 0.9494 0.6459 0.128 Uiso 1 1 calc R . .
H22H H 0.7206 1.0322 0.6553 0.128 Uiso 1 1 calc R . .
H22I H 0.6930 0.9936 0.6055 0.128 Uiso 1 1 calc R . .
C222 C 0.5869(3) 1.04985(15) 0.63271(12) 0.0751(12) Uani 1 1 d . . .
H22J H 0.6183 1.0924 0.6501 0.113 Uiso 1 1 calc R . .
H22K H 0.5353 1.0458 0.6381 0.113 Uiso 1 1 calc R . .
H22L H 0.5935 1.0516 0.6006 0.113 Uiso 1 1 calc R . .
C223 C 0.6031(2) 0.98882(16) 0.69798(10) 0.0613(9) Uani 1 1 d . . .
H22D H 0.6126 0.9471 0.7077 0.092 Uiso 1 1 calc R . .
H22E H 0.5538 0.9906 0.7055 0.092 Uiso 1 1 calc R . .
H22F H 0.6397 1.0300 0.7134 0.092 Uiso 1 1 calc R . .
C301 C 0.27848(13) 0.27239(12) 0.59346(8) 0.0293(5) Uani 1 1 d . . .
C302 C 0.27720(14) 0.20644(12) 0.57096(8) 0.0322(5) Uani 1 1 d . . .
C303 C 0.29092(17) 0.15503(13) 0.59529(8) 0.0408(6) Uani 1 1 d . . .
H30B H 0.2896 0.1112 0.5796 0.049 Uiso 1 1 calc R . .
C304 C 0.30611(17) 0.16642(13) 0.64108(9) 0.0421(7) Uani 1 1 d . A .
C305 C 0.30853(16) 0.23229(13) 0.66250(8) 0.0396(6) Uani 1 1 d . . .
H30A H 0.3196 0.2410 0.6942 0.048 Uiso 1 1 calc R . .
C306 C 0.29590(15) 0.28551(13) 0.64088(8) 0.0351(5) Uani 1 1 d . . .
C310 C 0.30133(18) 0.35706(15) 0.66660(9) 0.0469(7) Uani 1 1 d . . .
C311 C 0.3599(2) 0.41311(14) 0.64773(11) 0.0594(9) Uani 1 1 d . . .
H31A H 0.4067 0.4011 0.6484 0.089 Uiso 1 1 calc R . .
H31B H 0.3663 0.4579 0.6661 0.089 Uiso 1 1 calc R . .
H31C H 0.3442 0.4162 0.6166 0.089 Uiso 1 1 calc R . .
C312 C 0.2269(2) 0.3729(2) 0.66237(12) 0.0686(10) Uani 1 1 d . . .
H31D H 0.2304 0.4178 0.6798 0.103 Uiso 1 1 calc R . .
H31E H 0.1893 0.3366 0.6740 0.103 Uiso 1 1 calc R . .
H31F H 0.2133 0.3745 0.6307 0.103 Uiso 1 1 calc R . .
C313 C 0.3231(2) 0.36023(18) 0.71700(11) 0.0697(11) Uani 1 1 d . . .
H31G H 0.3703 0.3494 0.7206 0.105 Uiso 1 1 calc R . .
H31H H 0.2852 0.3264 0.7303 0.105 Uiso 1 1 calc R . .
H31I H 0.3278 0.4069 0.7322 0.105 Uiso 1 1 calc R . .
C320 C 0.3204(2) 0.10999(15) 0.66762(10) 0.0573(9) Uani 1 1 d . . .
C321 C 0.2838(7) 0.1051(8) 0.7090(5) 0.093(6) Uani 0.480(12) 1 d P A 1
H32D H 0.2876 0.1518 0.7238 0.140 Uiso 0.480(12) 1 calc PR A 1
H32E H 0.3072 0.0807 0.7290 0.140 Uiso 0.480(12) 1 calc PR A 1
H32F H 0.2318 0.0794 0.7022 0.140 Uiso 0.480(12) 1 calc PR A 1
C322 C 0.4091(5) 0.1387(5) 0.6877(4) 0.067(3) Uani 0.480(12) 1 d P A 1
H32G H 0.4407 0.1409 0.6626 0.100 Uiso 0.480(12) 1 calc PR A 1
H32H H 0.4200 0.1068 0.7077 0.100 Uiso 0.480(12) 1 calc PR A 1
H32I H 0.4184 0.1850 0.7046 0.100 Uiso 0.480(12) 1 calc PR A 1
C323 C 0.3211(10) 0.0443(4) 0.6390(3) 0.114(8) Uani 0.480(12) 1 d P A 1
H32J H 0.3438 0.0556 0.6111 0.171 Uiso 0.480(12) 1 calc PR A 1
H32K H 0.2705 0.0150 0.6318 0.171 Uiso 0.480(12) 1 calc PR A 1
H32L H 0.3493 0.0194 0.6554 0.171 Uiso 0.480(12) 1 calc PR A 1
C31B C 0.3023(12) 0.1217(7) 0.7155(4) 0.162(10) Uani 0.520(12) 1 d P A 2
H31J H 0.2544 0.1315 0.7162 0.243 Uiso 0.520(12) 1 calc PR A 2
H31K H 0.3403 0.1611 0.7317 0.243 Uiso 0.520(12) 1 calc PR A 2
H31L H 0.3003 0.0800 0.7299 0.243 Uiso 0.520(12) 1 calc PR A 2
C32B C 0.3838(5) 0.0940(7) 0.6572(5) 0.108(6) Uani 0.520(12) 1 d P A 2
H32M H 0.3815 0.0792 0.6248 0.162 Uiso 0.520(12) 1 calc PR A 2
H32N H 0.3895 0.0563 0.6737 0.162 Uiso 0.520(12) 1 calc PR A 2
H32O H 0.4259 0.1349 0.6656 0.162 Uiso 0.520(12) 1 calc PR A 2
C33B C 0.2518(5) 0.0404(3) 0.6517(3) 0.061(2) Uani 0.520(12) 1 d P A 2
H33C H 0.2052 0.0506 0.6576 0.091 Uiso 0.520(12) 1 calc PR A 2
H33D H 0.2571 0.0028 0.6685 0.091 Uiso 0.520(12) 1 calc PR A 2
H33E H 0.2523 0.0261 0.6194 0.091 Uiso 0.520(12) 1 calc PR A 2
C403 C 0.08147(18) 0.28708(16) 0.55559(12) 0.0560(8) Uani 1 1 d . . .
H40H H 0.0286 0.2726 0.5465 0.084 Uiso 1 1 calc R . .
H40I H 0.0990 0.3378 0.5605 0.084 Uiso 1 1 calc R . .
H40J H 0.0902 0.2686 0.5836 0.084 Uiso 1 1 calc R . .
Mn5 Mn -0.201864(18) 0.777310(17) 0.915998(11) 0.02352(7) Uani 1 1 d . . .
Mn6 Mn 0.074442(18) 0.796218(17) 1.067875(11) 0.02443(8) Uani 1 1 d . . .
Mn7 Mn 0.145809(18) 0.913834(17) 0.869411(11) 0.02356(7) Uani 1 1 d . . .
Mn8 Mn 0.0000 1.0000 1.0000 0.01966(9) Uani 1 2 d S . .
O51 O -0.11940(8) 0.76270(8) 0.88762(5) 0.0262(3) Uani 1 1 d . . .
O52 O -0.22457(9) 0.83054(8) 0.87329(5) 0.0292(3) Uani 1 1 d . . .
O61 O 0.00698(8) 0.74025(8) 1.02106(5) 0.0266(3) Uani 1 1 d . . .
O62 O 0.00449(9) 0.79515(9) 1.10961(5) 0.0315(4) Uani 1 1 d . . .
O71 O 0.13850(8) 0.84026(8) 0.90417(5) 0.0278(3) Uani 1 1 d . . .
O72 O 0.23675(9) 0.96556(8) 0.89776(5) 0.0297(4) Uani 1 1 d . . .
O805 O -0.26763(12) 0.67463(10) 0.86800(7) 0.0482(5) Uani 1 1 d D . .
H80O H -0.2431(16) 0.6468(14) 0.8667(11) 0.053(10) Uiso 1 1 d D . .
O806 O 0.08659(13) 0.68732(11) 1.08634(8) 0.0557(6) Uani 1 1 d D . .
H81O H 0.083(3) 0.6537(18) 1.0633(11) 0.110(17) Uiso 1 1 d D . .
O807 O 0.20681(11) 0.84523(11) 0.81757(7) 0.0463(5) Uani 1 1 d D . .
H82O H 0.188(2) 0.8057(12) 0.8070(14) 0.100(16) Uiso 1 1 d D . .
N51 N -0.18912(10) 0.71348(9) 0.95865(6) 0.0242(4) Uani 1 1 d . . .
N52 N -0.30002(10) 0.76416(9) 0.94062(6) 0.0257(4) Uani 1 1 d . . .
N61 N 0.15415(10) 0.79405(10) 1.02856(6) 0.0268(4) Uani 1 1 d . . .
N62 N 0.15666(10) 0.83168(10) 1.11566(6) 0.0272(4) Uani 1 1 d . . .
N71 N 0.05821(10) 0.85749(9) 0.83156(6) 0.0248(4) Uani 1 1 d . . .
N72 N 0.15672(10) 0.97220(9) 0.81968(6) 0.0247(4) Uani 1 1 d . . .
N85 N -0.13348(11) 0.87177(10) 0.96023(7) 0.0299(4) Uani 1 1 d . . .
N86 N 0.06359(11) 0.89447(10) 1.04730(7) 0.0305(4) Uani 1 1 d . . .
N87 N 0.08238(11) 0.96496(10) 0.91519(7) 0.0300(4) Uani 1 1 d . . .
C45 C -0.05838(12) 0.76364(10) 0.91021(7) 0.0231(4) Uani 1 1 d . . .
C46 C -0.05881(12) 0.73956(11) 0.95286(7) 0.0230(4) Uani 1 1 d . . .
C47 C 0.00962(12) 0.75311(10) 0.97921(7) 0.0236(4) Uani 1 1 d . . .
C48 C 0.07722(12) 0.78173(11) 0.96069(7) 0.0241(4) Uani 1 1 d . . .
C49 C 0.07571(12) 0.80516(11) 0.91782(7) 0.0237(4) Uani 1 1 d . . .
C50 C 0.00891(12) 0.79220(11) 0.89109(7) 0.0235(4) Uani 1 1 d . . .
C51 C -0.12721(12) 0.70140(11) 0.96983(7) 0.0239(4) Uani 1 1 d . . .
C52 C -0.12674(13) 0.64271(12) 0.99688(8) 0.0301(5) Uani 1 1 d . . .
H52A H -0.1635 0.6004 0.9830 0.045 Uiso 1 1 calc R . .
H52B H -0.1386 0.6547 1.0277 0.045 Uiso 1 1 calc R . .
H52C H -0.0779 0.6349 0.9976 0.045 Uiso 1 1 calc R . .
C53 C -0.26086(12) 0.67271(12) 0.97159(8) 0.0292(5) Uani 1 1 d . . .
H53A H -0.2538 0.6531 0.9998 0.035 Uiso 1 1 calc R . .
H53B H -0.2835 0.6338 0.9477 0.035 Uiso 1 1 calc R . .
C54 C -0.31150(12) 0.72012(12) 0.97850(8) 0.0286(5) Uani 1 1 d . . .
C55 C -0.28689(15) 0.76908(14) 1.02235(8) 0.0367(6) Uani 1 1 d . . .
H55A H -0.2359 0.7968 1.0213 0.055 Uiso 1 1 calc R . .
H55B H -0.2902 0.7419 1.0477 0.055 Uiso 1 1 calc R . .
H55C H -0.3188 0.7999 1.0262 0.055 Uiso 1 1 calc R . .
C56 C -0.39054(13) 0.67515(14) 0.97859(9) 0.0391(6) Uani 1 1 d . . .
H56A H -0.4065 0.6483 0.9489 0.059 Uiso 1 1 calc R . .
H56B H -0.4228 0.7048 0.9857 0.059 Uiso 1 1 calc R . .
H56C H -0.3931 0.6434 1.0013 0.059 Uiso 1 1 calc R . .
C57 C -0.35160(13) 0.78681(12) 0.92445(8) 0.0278(5) Uani 1 1 d . . .
H57A H -0.3977 0.7731 0.9370 0.033 Uiso 1 1 calc R . .
C61 C 0.14769(12) 0.78696(11) 0.98478(8) 0.0252(5) Uani 1 1 d . . .
C62 C 0.21227(13) 0.77956(13) 0.95892(8) 0.0330(5) Uani 1 1 d . . .
H62A H 0.2360 0.7486 0.9728 0.050 Uiso 1 1 calc R . .
H62B H 0.2478 0.8252 0.9595 0.050 Uiso 1 1 calc R . .
H62C H 0.1950 0.7601 0.9277 0.050 Uiso 1 1 calc R . .
C63 C 0.22217(13) 0.79491(14) 1.05469(8) 0.0345(5) Uani 1 1 d . . .
H63A H 0.2649 0.8098 1.0367 0.041 Uiso 1 1 calc R . .
H63B H 0.2194 0.7478 1.0621 0.041 Uiso 1 1 calc R . .
C64 C 0.23154(13) 0.84519(13) 1.09798(8) 0.0320(5) Uani 1 1 d . . .
C65 C 0.28971(15) 0.83200(17) 1.12982(9) 0.0445(7) Uani 1 1 d . . .
H65A H 0.2720 0.7853 1.1385 0.067 Uiso 1 1 calc R . .
H65B H 0.2994 0.8663 1.1567 0.067 Uiso 1 1 calc R . .
H65C H 0.3352 0.8359 1.1147 0.067 Uiso 1 1 calc R . .
C66 C 0.25382(14) 0.91991(14) 1.08736(9) 0.0408(6) Uani 1 1 d . . .
H66A H 0.2599 0.9517 1.1153 0.061 Uiso 1 1 calc R . .
H66B H 0.2155 0.9272 1.0670 0.061 Uiso 1 1 calc R . .
H66C H 0.3004 0.9289 1.0730 0.061 Uiso 1 1 calc R . .
C67 C 0.14795(13) 0.83883(12) 1.15816(8) 0.0300(5) Uani 1 1 d . . .
H67A H 0.1914 0.8505 1.1779 0.036 Uiso 1 1 calc R . .
C71 C 0.00762(12) 0.80713(11) 0.84442(7) 0.0247(4) Uani 1 1 d . . .
C72 C -0.04918(14) 0.75929(13) 0.80985(8) 0.0341(6) Uani 1 1 d . . .
H72A H -0.0247 0.7447 0.7840 0.051 Uiso 1 1 calc R . .
H72B H -0.0841 0.7837 0.7999 0.051 Uiso 1 1 calc R . .
H72C H -0.0757 0.7184 0.8232 0.051 Uiso 1 1 calc R . .
C73 C 0.06212(13) 0.87178(12) 0.78437(7) 0.0291(5) Uani 1 1 d . . .
H73A H 0.0123 0.8560 0.7685 0.035 Uiso 1 1 calc R . .
H73B H 0.0937 0.8464 0.7687 0.035 Uiso 1 1 calc R . .
C74 C 0.09414(12) 0.94975(12) 0.78387(7) 0.0271(5) Uani 1 1 d . . .
C75 C 0.03679(14) 0.98735(14) 0.79757(9) 0.0366(6) Uani 1 1 d . . .
H75A H 0.0582 1.0375 0.7984 0.055 Uiso 1 1 calc R . .
H75B H 0.0216 0.9769 0.8274 0.055 Uiso 1 1 calc R . .
H75C H -0.0061 0.9717 0.7756 0.055 Uiso 1 1 calc R . .
C76 C 0.11807(14) 0.96347(14) 0.73703(8) 0.0354(6) Uani 1 1 d . . .
H76A H 0.1612 0.9466 0.7314 0.053 Uiso 1 1 calc R . .
H76B H 0.1307 1.0134 0.7351 0.053 Uiso 1 1 calc R . .
H76C H 0.0778 0.9392 0.7144 0.053 Uiso 1 1 calc R . .
C77 C 0.21372(13) 1.02293(12) 0.81613(8) 0.0286(5) Uani 1 1 d . . .
H77A H 0.2151 1.0435 0.7890 0.034 Uiso 1 1 calc R . .
C85 C -0.08625(12) 0.91902(11) 0.97521(7) 0.0245(4) Uani 1 1 d . . .
C86 C 0.04128(12) 0.93452(11) 1.03077(7) 0.0247(5) Uani 1 1 d . . .
C87 C 0.05245(12) 0.97940(11) 0.94589(7) 0.0245(4) Uani 1 1 d . . .
C501 C -0.28279(12) 0.85198(11) 0.86588(7) 0.0255(5) Uani 1 1 d . . .
C502 C -0.34709(12) 0.83092(12) 0.88917(7) 0.0269(5) Uani 1 1 d . . .
C503 C -0.40942(13) 0.85310(12) 0.87862(8) 0.0295(5) Uani 1 1 d . . .
H50A H -0.4521 0.8381 0.8944 0.035 Uiso 1 1 calc R . .
C504 C -0.41024(13) 0.89589(13) 0.84615(8) 0.0307(5) Uani 1 1 d . . .
C505 C -0.34539(13) 0.91685(12) 0.82404(8) 0.0311(5) Uani 1 1 d . . .
H50B H -0.3453 0.9463 0.8014 0.037 Uiso 1 1 calc R . .
C506 C -0.28175(13) 0.89799(12) 0.83265(8) 0.0278(5) Uani 1 1 d . . .
C510 C -0.21126(13) 0.92590(13) 0.80927(8) 0.0320(5) Uani 1 1 d . . .
C511 C -0.22105(16) 0.97668(16) 0.77651(11) 0.0488(7) Uani 1 1 d . . .
H51A H -0.2595 0.9525 0.7528 0.073 Uiso 1 1 calc R . .
H51B H -0.1746 0.9947 0.7630 0.073 Uiso 1 1 calc R . .
H51C H -0.2353 1.0152 0.7929 0.073 Uiso 1 1 calc R . .
C512 C -0.19017(16) 0.86632(15) 0.78198(9) 0.0442(7) Uani 1 1 d . . .
H51D H -0.1852 0.8320 0.8018 0.066 Uiso 1 1 calc R . .
H51E H -0.1433 0.8846 0.7690 0.066 Uiso 1 1 calc R . .
H51F H -0.2285 0.8443 0.7577 0.066 Uiso 1 1 calc R . .
C513 C -0.14813(14) 0.96543(14) 0.84455(9) 0.0388(6) Uani 1 1 d . . .
H51G H -0.1356 0.9329 0.8633 0.058 Uiso 1 1 calc R . .
H51H H -0.1637 1.0008 0.8635 0.058 Uiso 1 1 calc R . .
H51I H -0.1050 0.9878 0.8293 0.058 Uiso 1 1 calc R . .
C520 C -0.47759(14) 0.92038(14) 0.83357(9) 0.0360(6) Uani 1 1 d . . .
C521 C -0.53244(18) 0.9095(2) 0.86958(11) 0.0640(10) Uani 1 1 d . . .
H52D H -0.5072 0.9313 0.8990 0.096 Uiso 1 1 calc R . .
H52E H -0.5535 0.8597 0.8705 0.096 Uiso 1 1 calc R . .
H52F H -0.5718 0.9305 0.8625 0.096 Uiso 1 1 calc R . .
C522 C -0.51502(17) 0.87952(18) 0.78872(10) 0.0546(8) Uani 1 1 d . . .
H52G H -0.4794 0.8853 0.7657 0.082 Uiso 1 1 calc R . .
H52H H -0.5563 0.8968 0.7795 0.082 Uiso 1 1 calc R . .
H52I H -0.5333 0.8303 0.7922 0.082 Uiso 1 1 calc R . .
C523 C -0.45470(18) 0.99781(17) 0.82820(14) 0.0647(10) Uani 1 1 d . . .
H52J H -0.4287 1.0245 0.8563 0.097 Uiso 1 1 calc R . .
H52K H -0.4986 1.0127 0.8213 0.097 Uiso 1 1 calc R . .
H52L H -0.4221 1.0057 0.8036 0.097 Uiso 1 1 calc R . .
C601 C 0.01071(13) 0.81194(11) 1.15352(8) 0.0272(5) Uani 1 1 d . . .
C602 C 0.07959(13) 0.83097(12) 1.17892(8) 0.0291(5) Uani 1 1 d . . .
C603 C 0.08339(14) 0.84471(12) 1.22629(8) 0.0324(5) Uani 1 1 d . . .
H60A H 0.1299 0.8564 1.2429 0.039 Uiso 1 1 calc R . .
C604 C 0.02123(14) 0.84157(12) 1.24903(8) 0.0320(5) Uani 1 1 d . . .
C605 C -0.04604(14) 0.82401(13) 1.22273(8) 0.0331(5) Uani 1 1 d . . .
H60B H -0.0894 0.8216 1.2380 0.040 Uiso 1 1 calc R . .
C606 C -0.05381(13) 0.81010(12) 1.17646(8) 0.0306(5) Uani 1 1 d . . .
C610 C -0.12887(14) 0.79401(14) 1.14950(9) 0.0359(6) Uani 1 1 d . . .
C611 C -0.12722(16) 0.84863(15) 1.11706(9) 0.0427(6) Uani 1 1 d . . .
H61A H -0.0926 0.8446 1.0942 0.064 Uiso 1 1 calc R . .
H61B H -0.1115 0.8951 1.1341 0.064 Uiso 1 1 calc R . .
H61C H -0.1765 0.8408 1.1023 0.064 Uiso 1 1 calc R . .
C612 C -0.14847(16) 0.72179(15) 1.12218(10) 0.0474(7) Uani 1 1 d . . .
H61D H -0.1543 0.6865 1.1427 0.071 Uiso 1 1 calc R . .
H61E H -0.1090 0.7187 1.1027 0.071 Uiso 1 1 calc R . .
H61F H -0.1946 0.7140 1.1037 0.071 Uiso 1 1 calc R . .
C613 C -0.19088(16) 0.7951(2) 1.18044(11) 0.0568(8) Uani 1 1 d . . .
H61G H -0.1959 0.7581 1.1997 0.085 Uiso 1 1 calc R . .
H61H H -0.2372 0.7878 1.1622 0.085 Uiso 1 1 calc R . .
H61I H -0.1792 0.8401 1.1993 0.085 Uiso 1 1 calc R . .
C620 C 0.02280(15) 0.85476(14) 1.30062(8) 0.0377(6) Uani 1 1 d . . .
C621 C 0.09876(19) 0.8966(2) 1.32162(10) 0.0654(10) Uani 1 1 d . . .
H62D H 0.1140 0.9404 1.3087 0.098 Uiso 1 1 calc R . .
H62E H 0.1342 0.8700 1.3154 0.098 Uiso 1 1 calc R . .
H62F H 0.0969 0.9064 1.3542 0.098 Uiso 1 1 calc R . .
C622 C 0.0020(3) 0.78547(18) 1.31921(11) 0.0742(12) Uani 1 1 d . . .
H62G H 0.0375 0.7598 1.3109 0.111 Uiso 1 1 calc R . .
H62H H -0.0473 0.7585 1.3066 0.111 Uiso 1 1 calc R . .
H62I H 0.0024 0.7935 1.3521 0.111 Uiso 1 1 calc R . .
C623 C -0.0313(2) 0.8955(2) 1.31480(11) 0.0689(10) Uani 1 1 d . . .
H62J H -0.0194 0.9393 1.3017 0.103 Uiso 1 1 calc R . .
H62K H -0.0277 0.9054 1.3477 0.103 Uiso 1 1 calc R . .
H62L H -0.0815 0.8682 1.3041 0.103 Uiso 1 1 calc R . .
C701 C 0.28286(12) 1.02384(11) 0.88928(7) 0.0257(5) Uani 1 1 d . . .
C702 C 0.27542(12) 1.05180(12) 0.84873(8) 0.0284(5) Uani 1 1 d . . .
C703 C 0.32881(13) 1.11186(13) 0.83969(8) 0.0316(5) Uani 1 1 d . . .
H70A H 0.3236 1.1294 0.8120 0.038 Uiso 1 1 calc R . .
C704 C 0.38788(13) 1.14560(12) 0.86961(8) 0.0293(5) Uani 1 1 d . . .
C705 C 0.39248(12) 1.11755(12) 0.91024(8) 0.0280(5) Uani 1 1 d . . .
H70B H 0.4330 1.1403 0.9314 0.034 Uiso 1 1 calc R . .
C706 C 0.34226(12) 1.05912(11) 0.92169(7) 0.0257(5) Uani 1 1 d . . .
C710 C 0.34708(13) 1.03365(12) 0.96790(8) 0.0284(5) Uani 1 1 d . . .
C711 C 0.27694(14) 1.03472(14) 0.99203(9) 0.0376(6) Uani 1 1 d . . .
H71A H 0.2691 1.0808 0.9929 0.056 Uiso 1 1 calc R . .
H71B H 0.2827 1.0239 1.0228 0.056 Uiso 1 1 calc R . .
H71C H 0.2345 1.0001 0.9757 0.056 Uiso 1 1 calc R . .
C712 C 0.35663(16) 0.96034(13) 0.96266(9) 0.0388(6) Uani 1 1 d . . .
H71D H 0.4028 0.9609 0.9489 0.058 Uiso 1 1 calc R . .
H71E H 0.3153 0.9289 0.9434 0.058 Uiso 1 1 calc R . .
H71F H 0.3580 0.9444 0.9923 0.058 Uiso 1 1 calc R . .
C713 C 0.41317(15) 1.07995(14) 0.99803(9) 0.0403(6) Uani 1 1 d . . .
H71G H 0.4586 1.0786 0.9841 0.060 Uiso 1 1 calc R . .
H71H H 0.4136 1.0633 1.0275 0.060 Uiso 1 1 calc R . .
H71I H 0.4096 1.1277 1.0018 0.060 Uiso 1 1 calc R . .
C720 C 0.44749(13) 1.21049(13) 0.86081(9) 0.0346(6) Uani 1 1 d . . .
C721 C 0.45756(15) 1.26836(13) 0.90026(10) 0.0415(6) Uani 1 1 d . . .
H72D H 0.4727 1.2526 0.9280 0.062 Uiso 1 1 calc R . .
H72E H 0.4110 1.2800 0.9038 0.062 Uiso 1 1 calc R . .
H72F H 0.4955 1.3095 0.8942 0.062 Uiso 1 1 calc R . .
C722 C 0.52021(15) 1.19170(15) 0.85566(10) 0.0466(7) Uani 1 1 d . . .
H72G H 0.5329 1.1726 0.8826 0.070 Uiso 1 1 calc R . .
H72H H 0.5593 1.2334 0.8519 0.070 Uiso 1 1 calc R . .
H72I H 0.5148 1.1571 0.8292 0.070 Uiso 1 1 calc R . .
C723 C 0.42808(18) 1.23827(18) 0.81772(11) 0.0633(10) Uani 1 1 d . . .
H72J H 0.4215 1.2021 0.7920 0.095 Uiso 1 1 calc R . .
H72K H 0.4679 1.2788 0.8129 0.095 Uiso 1 1 calc R . .
H72L H 0.3824 1.2517 0.8207 0.095 Uiso 1 1 calc R . .
C805 C -0.3070(2) 0.6704(2) 0.82858(12) 0.0743(12) Uani 1 1 d . . .
H80A H -0.3308 0.6216 0.8173 0.111 Uiso 1 1 calc R . .
H80B H -0.2742 0.6917 0.8066 0.111 Uiso 1 1 calc R . .
H80C H -0.3447 0.6950 0.8333 0.111 Uiso 1 1 calc R . .
C806 C 0.1177(2) 0.6648(2) 1.12328(13) 0.0708(10) Uani 1 1 d . . .
H80D H 0.0876 0.6185 1.1276 0.106 Uiso 1 1 calc R . .
H80E H 0.1193 0.6972 1.1504 0.106 Uiso 1 1 calc R . .
H80F H 0.1677 0.6631 1.1175 0.106 Uiso 1 1 calc R . .
C807 C 0.2791(2) 0.8462(3) 0.82901(16) 0.0891(14) Uani 1 1 d . . .
H80G H 0.2980 0.8229 0.8037 0.134 Uiso 1 1 calc R . .
H80H H 0.2807 0.8220 0.8555 0.134 Uiso 1 1 calc R . .
H80I H 0.3096 0.8943 0.8359 0.134 Uiso 1 1 calc R . .
B1 B 0.10487(17) 0.82435(15) 0.58313(10) 0.0368(6) Uani 1 1 d . . .
C901 C 0.11872(15) 0.86540(14) 0.53845(10) 0.0405(6) Uani 1 1 d . . .
C902 C 0.10909(17) 0.83157(15) 0.49430(10) 0.0485(7) Uani 1 1 d . . .
H90A H 0.0902 0.7825 0.4897 0.058 Uiso 1 1 calc R . .
C903 C 0.1259(2) 0.86632(19) 0.45691(12) 0.0669(10) Uani 1 1 d . . .
H90B H 0.1191 0.8408 0.4277 0.080 Uiso 1 1 calc R . .
C904 C 0.1523(2) 0.9374(2) 0.46196(13) 0.0770(12) Uani 1 1 d . . .
H90C H 0.1633 0.9615 0.4365 0.092 Uiso 1 1 calc R . .
C905 C 0.1626(2) 0.97299(19) 0.50487(13) 0.0754(11) Uani 1 1 d . . .
H90D H 0.1810 1.0221 0.5090 0.090 Uiso 1 1 calc R . .
C906 C 0.14619(19) 0.93781(16) 0.54212(11) 0.0553(8) Uani 1 1 d . . .
H90E H 0.1539 0.9638 0.5712 0.066 Uiso 1 1 calc R . .
C907 C 0.18431(15) 0.84552(13) 0.61456(10) 0.0404(6) Uani 1 1 d . . .
C908 C 0.25208(17) 0.86325(16) 0.59545(12) 0.0520(7) Uani 1 1 d . . .
H90F H 0.2521 0.8632 0.5638 0.062 Uiso 1 1 calc R . .
C909 C 0.31879(18) 0.88074(17) 0.62058(14) 0.0607(9) Uani 1 1 d . . .
H90G H 0.3633 0.8925 0.6061 0.073 Uiso 1 1 calc R . .
C910 C 0.32108(19) 0.88125(16) 0.66677(13) 0.0610(9) Uani 1 1 d . . .
H91A H 0.3669 0.8937 0.6842 0.073 Uiso 1 1 calc R . .
C911 C 0.25638(19) 0.86355(16) 0.68697(12) 0.0553(8) Uani 1 1 d . . .
H91B H 0.2570 0.8635 0.7187 0.066 Uiso 1 1 calc R . .
C912 C 0.18918(17) 0.84551(14) 0.66082(10) 0.0457(7) Uani 1 1 d . . .
H91C H 0.1449 0.8327 0.6755 0.055 Uiso 1 1 calc R . .
C913 C 0.04123(15) 0.84451(13) 0.61331(9) 0.0379(6) Uani 1 1 d . . .
C914 C 0.01470(16) 0.90193(15) 0.60947(10) 0.0450(7) Uani 1 1 d . . .
H91D H 0.0335 0.9315 0.5876 0.054 Uiso 1 1 calc R . .
C915 C -0.03842(18) 0.91783(18) 0.63640(11) 0.0576(9) Uani 1 1 d . . .
H91E H -0.0547 0.9575 0.6326 0.069 Uiso 1 1 calc R . .
C916 C -0.06715(18) 0.8762(2) 0.66833(11) 0.0625(10) Uani 1 1 d . . .
H91F H -0.1029 0.8869 0.6869 0.075 Uiso 1 1 calc R . .
C917 C -0.04325(17) 0.81911(18) 0.67289(10) 0.0558(8) Uani 1 1 d . . .
H91G H -0.0629 0.7896 0.6946 0.067 Uiso 1 1 calc R . .
C918 C 0.00954(16) 0.80401(15) 0.64602(9) 0.0453(7) Uani 1 1 d . . .
H91H H 0.0250 0.7640 0.6501 0.054 Uiso 1 1 calc R . .
C919 C 0.08080(15) 0.74061(13) 0.56551(9) 0.0368(6) Uani 1 1 d . . .
C920 C 0.00730(16) 0.70193(14) 0.55690(10) 0.0444(7) Uani 1 1 d . . .
H92A H -0.0300 0.7239 0.5639 0.053 Uiso 1 1 calc R . .
C921 C -0.01347(19) 0.63262(16) 0.53858(12) 0.0603(9) Uani 1 1 d . . .
H92B H -0.0641 0.6075 0.5344 0.072 Uiso 1 1 calc R . .
C922 C 0.0397(2) 0.60024(17) 0.52638(13) 0.0657(10) Uani 1 1 d . . .
H92C H 0.0260 0.5528 0.5138 0.079 Uiso 1 1 calc R . .
C923 C 0.11269(19) 0.63745(16) 0.53259(11) 0.0544(8) Uani 1 1 d . . .
H92D H 0.1495 0.6162 0.5233 0.065 Uiso 1 1 calc R . .
C924 C 0.13258(17) 0.70550(14) 0.55231(10) 0.0436(6) Uani 1 1 d . . .
H92E H 0.1834 0.7296 0.5572 0.052 Uiso 1 1 calc R . .
B2 B 0.68686(16) 0.40828(14) -0.01277(10) 0.0325(6) Uani 1 1 d . . .
C925 C 0.66461(16) 0.46697(12) 0.02172(8) 0.0363(6) Uani 1 1 d . . .
C926 C 0.7149(2) 0.52119(14) 0.04870(10) 0.0517(8) Uani 1 1 d . . .
H92F H 0.7660 0.5252 0.0480 0.062 Uiso 1 1 calc R . .
C927 C 0.6918(3) 0.57012(15) 0.07686(12) 0.0784(14) Uani 1 1 d . . .
H92G H 0.7274 0.6063 0.0952 0.094 Uiso 1 1 calc R . .
C928 C 0.6191(3) 0.56656(19) 0.07828(13) 0.0799(14) Uani 1 1 d . . .
H92H H 0.6041 0.6005 0.0970 0.096 Uiso 1 1 calc R . .
C929 C 0.5681(2) 0.5137(2) 0.05253(11) 0.0666(11) Uani 1 1 d . . .
H92I H 0.5173 0.5106 0.0533 0.080 Uiso 1 1 calc R . .
C930 C 0.59066(18) 0.46451(16) 0.02517(9) 0.0466(7) Uani 1 1 d . . .
H93A H 0.5542 0.4275 0.0080 0.056 Uiso 1 1 calc R . .
C931 C 0.66377(14) 0.41624(12) -0.06531(9) 0.0339(5) Uani 1 1 d . . .
C932 C 0.62746(16) 0.46427(15) -0.07722(9) 0.0426(6) Uani 1 1 d . . .
H93B H 0.6149 0.4939 -0.0539 0.051 Uiso 1 1 calc R . .
C933 C 0.60886(19) 0.47070(18) -0.12163(11) 0.0560(8) Uani 1 1 d . . .
H93C H 0.5834 0.5035 -0.1280 0.067 Uiso 1 1 calc R . .
C934 C 0.62724(19) 0.42963(19) -0.15646(10) 0.0594(9) Uani 1 1 d . . .
H93D H 0.6145 0.4336 -0.1869 0.071 Uiso 1 1 calc R . .
C935 C 0.66436(19) 0.38276(17) -0.14632(10) 0.0534(8) Uani 1 1 d . . .
H93E H 0.6780 0.3545 -0.1700 0.064 Uiso 1 1 calc R . .
C936 C 0.68210(16) 0.37632(14) -0.10211(9) 0.0425(6) Uani 1 1 d . . .
H93F H 0.7078 0.3435 -0.0963 0.051 Uiso 1 1 calc R . .
C937 C 0.77591(14) 0.41634(12) -0.00692(10) 0.0384(6) Uani 1 1 d . . .
C938 C 0.82526(16) 0.44781(16) -0.03634(11) 0.0496(7) Uani 1 1 d . . .
H93G H 0.8069 0.4658 -0.0609 0.059 Uiso 1 1 calc R . .
C939 C 0.89988(18) 0.45410(18) -0.03148(13) 0.0629(9) Uani 1 1 d . . .
H93H H 0.9316 0.4768 -0.0522 0.076 Uiso 1 1 calc R . .
C940 C 0.92832(19) 0.42754(18) 0.00329(15) 0.0680(10) Uani 1 1 d . . .
H94A H 0.9791 0.4299 0.0060 0.082 Uiso 1 1 calc R . .
C941 C 0.88226(19) 0.39775(17) 0.03387(14) 0.0676(10) Uani 1 1 d . . .
H94B H 0.9012 0.3802 0.0585 0.081 Uiso 1 1 calc R . .
C942 C 0.80788(17) 0.39319(16) 0.02902(12) 0.0545(8) Uani 1 1 d . . .
H94C H 0.7772 0.3734 0.0511 0.065 Uiso 1 1 calc R . .
C943 C 0.64419(13) 0.33128(12) 0.00138(8) 0.0304(5) Uani 1 1 d . . .
C944 C 0.62131(13) 0.26998(12) -0.02831(8) 0.0323(5) Uani 1 1 d . . .
H94D H 0.6262 0.2722 -0.0595 0.039 Uiso 1 1 calc R . .
C945 C 0.59160(14) 0.20563(13) -0.01402(9) 0.0369(6) Uani 1 1 d . . .
H94E H 0.5762 0.1654 -0.0356 0.044 Uiso 1 1 calc R . .
C946 C 0.58426(14) 0.19954(13) 0.03049(9) 0.0375(6) Uani 1 1 d . . .
H94F H 0.5651 0.1554 0.0402 0.045 Uiso 1 1 calc R . .
C947 C 0.60523(16) 0.25881(14) 0.06133(10) 0.0427(6) Uani 1 1 d . . .
H94G H 0.5998 0.2557 0.0924 0.051 Uiso 1 1 calc R . .
C948 C 0.63423(16) 0.32300(13) 0.04675(9) 0.0400(6) Uani 1 1 d . . .
H94H H 0.6479 0.3631 0.0685 0.048 Uiso 1 1 calc R . .
B3 B 0.11099(16) 0.58659(14) 0.26807(10) 0.0340(6) Uani 1 1 d . . .
C949 C 0.05060(15) 0.58011(13) 0.22552(9) 0.0387(6) Uani 1 1 d . . .
C950 C 0.02056(18) 0.63535(15) 0.21968(11) 0.0529(8) Uani 1 1 d . . .
H95A H 0.0366 0.6765 0.2404 0.064 Uiso 1 1 calc R . .
C951 C -0.0315(2) 0.63231(19) 0.18488(14) 0.0733(11) Uani 1 1 d . . .
H95B H -0.0510 0.6705 0.1826 0.088 Uiso 1 1 calc R . .
C952 C -0.0549(2) 0.5737(2) 0.15350(14) 0.0799(13) Uani 1 1 d . . .
H95C H -0.0906 0.5713 0.1296 0.096 Uiso 1 1 calc R . .
C953 C -0.0259(2) 0.51853(18) 0.15736(12) 0.0630(9) Uani 1 1 d . . .
H95D H -0.0404 0.4785 0.1356 0.076 Uiso 1 1 calc R . .
C954 C 0.02466(16) 0.52175(15) 0.19316(10) 0.0458(7) Uani 1 1 d . . .
H95E H 0.0424 0.4826 0.1958 0.055 Uiso 1 1 calc R . .
C955 C 0.14912(15) 0.52246(12) 0.26205(8) 0.0335(5) Uani 1 1 d . . .
C956 C 0.10646(17) 0.45603(13) 0.26877(9) 0.0421(6) Uani 1 1 d . . .
H95F H 0.0567 0.4501 0.2754 0.051 Uiso 1 1 calc R . .
C957 C 0.1337(2) 0.39932(14) 0.26612(10) 0.0504(8) Uani 1 1 d . . .
H95G H 0.1029 0.3554 0.2710 0.060 Uiso 1 1 calc R . .
C958 C 0.2053(2) 0.40593(16) 0.25643(10) 0.0550(8) Uani 1 1 d . . .
H95H H 0.2244 0.3669 0.2548 0.066 Uiso 1 1 calc R . .
C959 C 0.24923(18) 0.46994(16) 0.24903(10) 0.0489(7) Uani 1 1 d . . .
H95I H 0.2987 0.4751 0.2420 0.059 Uiso 1 1 calc R . .
C960 C 0.22107(15) 0.52674(14) 0.25190(9) 0.0373(6) Uani 1 1 d . . .
H96A H 0.2522 0.5703 0.2467 0.045 Uiso 1 1 calc R . .
C961 C 0.07276(14) 0.58344(13) 0.31629(9) 0.0369(6) Uani 1 1 d . . .
C962 C 0.10737(15) 0.56645(15) 0.35395(9) 0.0435(6) Uani 1 1 d . . .
H96B H 0.1507 0.5520 0.3502 0.052 Uiso 1 1 calc R . .
C963 C 0.08153(17) 0.56976(17) 0.39662(11) 0.0539(8) Uani 1 1 d . . .
H96C H 0.1068 0.5577 0.4212 0.065 Uiso 1 1 calc R . .
C964 C 0.01861(18) 0.59078(18) 0.40301(11) 0.0592(9) Uani 1 1 d . . .
H96D H 0.0010 0.5946 0.4321 0.071 Uiso 1 1 calc R . .
C965 C -0.01796(18) 0.60599(17) 0.36680(12) 0.0568(8) Uani 1 1 d . . .
H96E H -0.0620 0.6191 0.3708 0.068 Uiso 1 1 calc R . .
C966 C 0.00838(16) 0.60259(14) 0.32450(11) 0.0460(7) Uani 1 1 d . . .
H96F H -0.0182 0.6137 0.3001 0.055 Uiso 1 1 calc R . .
C967 C 0.17196(14) 0.66296(12) 0.27062(9) 0.0338(5) Uani 1 1 d . . .
C968 C 0.18648(15) 0.71384(13) 0.30821(9) 0.0392(6) Uani 1 1 d . . .
H96G H 0.1599 0.7042 0.3340 0.047 Uiso 1 1 calc R . .
C969 C 0.23858(17) 0.77811(14) 0.30925(11) 0.0501(7) Uani 1 1 d . . .
H96H H 0.2464 0.8113 0.3353 0.060 Uiso 1 1 calc R . .
C970 C 0.27837(18) 0.79335(15) 0.27276(12) 0.0544(8) Uani 1 1 d . . .
H97A H 0.3143 0.8367 0.2735 0.065 Uiso 1 1 calc R . .
C971 C 0.26556(18) 0.74477(15) 0.23471(11) 0.0514(8) Uani 1 1 d . . .
H97B H 0.2928 0.7547 0.2092 0.062 Uiso 1 1 calc R . .
C972 C 0.21280(16) 0.68163(14) 0.23394(9) 0.0421(6) Uani 1 1 d . . .
H97C H 0.2040 0.6496 0.2073 0.050 Uiso 1 1 calc R . .
C1M C -0.1498(2) 0.5580(2) -0.13350(14) 0.0427(9) Uiso 0.70 1 d PD B 1
C1BM C -0.1547(7) 0.5948(6) -0.1537(4) 0.064(3) Uiso 0.30 1 d P B 2
O1M O -0.21545(14) 0.56646(13) -0.11795(9) 0.0708(7) Uiso 1 1 d D . .
O2M O 0.04883(13) 0.12278(12) 0.50696(8) 0.0601(6) Uiso 1 1 d D . .
C2M C 0.0487(3) 0.0913(2) 0.54773(16) 0.0886(13) Uiso 1 1 d D . .
O3M O 0.1279(3) 0.7112(2) 0.79279(16) 0.1425(15) Uiso 1 1 d D . .
C3M C 0.1235(10) 0.6750(9) 0.8337(5) 0.155(7) Uiso 0.50 1 d PD C 1
C3MB C 0.0907(7) 0.6672(6) 0.8229(4) 0.100(4) Uiso 0.50 1 d PD C 2
O4M O 0.0709(2) 0.5623(2) 0.66850(15) 0.0552(11) Uiso 0.50 1 d PD D 1
O4MB O 0.1035(5) 0.6355(5) 0.7037(3) 0.143(3) Uiso 0.50 1 d PD D 2
C4M C 0.0484(3) 0.6193(3) 0.65690(19) 0.1089(16) Uiso 1 1 d D . .
O5M O 0.1605(4) 0.5947(3) 0.7440(2) 0.0983(19) Uiso 0.50 1 d PD E 1
O5MB O 0.1439(6) 0.5205(5) 0.7054(3) 0.164(4) Uiso 0.50 1 d PD E 2
C5M C 0.1645(5) 0.5186(4) 0.7556(3) 0.177(3) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
O12 Mn1 O11 94.16(7) . .
O12 Mn1 N11 169.46(7) . .
O11 Mn1 N11 88.03(7) . .
O12 Mn1 N12 91.50(7) . .
O11 Mn1 N12 158.86(8) . .
N11 Mn1 N12 82.95(8) . .
O12 Mn1 N41 94.53(7) . .
O11 Mn1 N41 96.10(7) . .
N11 Mn1 N41 95.48(8) . .
N12 Mn1 N41 103.74(8) . .
O12 Mn1 Mn4 91.90(5) . .
O11 Mn1 Mn4 83.94(5) . .
N11 Mn1 Mn4 98.58(5) . .
N12 Mn1 Mn4 116.24(6) . .
N41 Mn1 Mn4 12.67(5) . .
O12 Mn1 Mn2 139.17(5) . .
O11 Mn1 Mn2 70.22(5) . .
N11 Mn1 Mn2 51.10(5) . .
N12 Mn1 Mn2 116.84(5) . .
N41 Mn1 Mn2 52.34(6) . .
Mn4 Mn1 Mn2 50.229(4) . .
O12 Mn1 Mn3 85.22(5) . .
O11 Mn1 Mn3 34.12(5) . .
N11 Mn1 Mn3 102.12(5) . .
N12 Mn1 Mn3 167.01(6) . .
N41 Mn1 Mn3 64.11(5) . .
Mn4 Mn1 Mn3 51.482(5) . .
Mn2 Mn1 Mn3 60.403(6) . .
O22 Mn2 O21 92.60(7) . .
O22 Mn2 N21 163.64(8) . .
O21 Mn2 N21 87.92(7) . .
O22 Mn2 N22 91.24(7) . .
O21 Mn2 N22 158.77(7) . .
N21 Mn2 N22 82.65(8) . .
O22 Mn2 N42 98.24(8) . .
O21 Mn2 N42 95.44(7) . .
N21 Mn2 N42 97.98(8) . .
N22 Mn2 N42 104.65(8) . .
O22 Mn2 Mn4 97.62(5) . .
O21 Mn2 Mn4 82.72(5) . .
N21 Mn2 Mn4 98.67(5) . .
N22 Mn2 Mn4 117.42(5) . .
N42 Mn2 Mn4 12.78(5) . .
O22 Mn2 Mn1 87.90(5) . .
O21 Mn2 Mn1 33.86(5) . .
N21 Mn2 Mn1 101.34(5) . .
N22 Mn2 Mn1 167.32(6) . .
N42 Mn2 Mn1 63.01(5) . .
Mn4 Mn2 Mn1 50.284(4) . .
O22 Mn2 Mn3 144.58(5) . .
O21 Mn2 Mn3 69.51(4) . .
N21 Mn2 Mn3 50.03(5) . .
N22 Mn2 Mn3 116.67(5) . .
N42 Mn2 Mn3 55.60(5) . .
Mn4 Mn2 Mn3 51.283(5) . .
Mn1 Mn2 Mn3 59.973(5) . .
O32 Mn3 O31 94.90(7) . .
O32 Mn3 N31 174.90(7) . .
O31 Mn3 N31 89.02(7) . .
O32 Mn3 N32 92.91(7) . .
O31 Mn3 N32 168.05(7) . .
N31 Mn3 N32 82.72(8) . .
O32 Mn3 N43 91.14(8) . .
O31 Mn3 N43 91.67(7) . .
N31 Mn3 N43 92.02(8) . .
N32 Mn3 N43 97.21(8) . .
O32 Mn3 O403 88.56(7) . .
O31 Mn3 O403 88.17(7) . .
N31 Mn3 O403 88.29(8) . .
N32 Mn3 O403 82.98(7) . .
N43 Mn3 O403 179.65(8) . .
O32 Mn3 Mn4 89.41(5) . .
O31 Mn3 Mn4 81.50(5) . .
N31 Mn3 Mn4 94.42(5) . .
N32 Mn3 Mn4 107.65(5) . .
N43 Mn3 Mn4 10.51(5) . .
O403 Mn3 Mn4 169.26(5) . .
O32 Mn3 Mn1 136.92(5) . .
O31 Mn3 Mn1 68.97(5) . .
N31 Mn3 Mn1 47.77(5) . .
N32 Mn3 Mn1 110.68(5) . .
N43 Mn3 Mn1 51.70(5) . .
O403 Mn3 Mn1 128.49(5) . .
Mn4 Mn3 Mn1 49.852(4) . .
O32 Mn3 Mn2 84.53(5) . .
O31 Mn3 Mn2 33.55(5) . .
N31 Mn3 Mn2 100.52(5) . .
N32 Mn3 Mn2 157.02(6) . .
N43 Mn3 Mn2 60.11(5) . .
O403 Mn3 Mn2 119.68(5) . .
Mn4 Mn3 Mn2 49.609(4) . .
Mn1 Mn3 Mn2 59.624(5) . .
C41 Mn4 C41 179.998(2) . 2_666
C41 Mn4 C42 90.38(9) . .
C41 Mn4 C42 89.62(9) 2_666 .
C41 Mn4 C42 89.62(9) . 2_666
C41 Mn4 C42 90.38(9) 2_666 2_666
C42 Mn4 C42 179.998(1) . 2_666
C41 Mn4 C43 90.65(9) . .
C41 Mn4 C43 89.35(9) 2_666 .
C42 Mn4 C43 89.73(9) . .
C42 Mn4 C43 90.28(9) 2_666 .
C41 Mn4 C43 89.35(9) . 2_666
C41 Mn4 C43 90.65(9) 2_666 2_666
C42 Mn4 C43 90.27(9) . 2_666
C42 Mn4 C43 89.72(9) 2_666 2_666
C43 Mn4 C43 180.0 . 2_666
C41 Mn4 Mn2 99.46(6) . .
C41 Mn4 Mn2 80.55(6) 2_666 .
C42 Mn4 Mn2 9.40(6) . .
C42 Mn4 Mn2 170.60(6) 2_666 .
C43 Mn4 Mn2 87.18(6) . .
C43 Mn4 Mn2 92.82(6) 2_666 .
C41 Mn4 Mn1 170.43(6) . .
C41 Mn4 Mn1 9.57(6) 2_666 .
C42 Mn4 Mn1 88.85(6) . .
C42 Mn4 Mn1 91.16(6) 2_666 .
C43 Mn4 Mn1 79.81(6) . .
C43 Mn4 Mn1 100.19(6) 2_666 .
Mn2 Mn4 Mn1 79.487(5) . .
C41 Mn4 Mn3 91.78(6) . .
C41 Mn4 Mn3 88.22(6) 2_666 .
C42 Mn4 Mn3 81.73(6) . .
C42 Mn4 Mn3 98.27(6) 2_666 .
C43 Mn4 Mn3 8.07(6) . .
C43 Mn4 Mn3 171.93(6) 2_666 .
Mn2 Mn4 Mn3 79.108(6) . .
Mn1 Mn4 Mn3 78.666(6) . .
C1 O11 Mn1 121.63(13) . .
C101 O12 Mn1 131.83(14) . .
C3 O21 Mn2 121.96(14) . .
C201 O22 Mn2 131.96(15) . .
C5 O31 Mn3 122.36(14) . .
C301 O32 Mn3 130.64(15) . .
C403 O403 Mn3 120.36(17) . .
C403 O403 H40O 109(2) . .
Mn3 O403 H40O 126(2) . .
C11 N11 C13 123.19(19) . .
C11 N11 Mn1 124.35(15) . .
C13 N11 Mn1 112.35(14) . .
C17 N12 C14 121.23(19) . .
C17 N12 Mn1 124.79(16) . .
C14 N12 Mn1 113.91(14) . .
C21 N21 C23 122.92(19) . .
C21 N21 Mn2 124.77(16) . .
C23 N21 Mn2 111.99(14) . .
C27 N22 C24 121.15(19) . .
C27 N22 Mn2 124.49(16) . .
C24 N22 Mn2 114.36(14) . .
C31 N31 C33 122.89(19) . .
C31 N31 Mn3 125.44(15) . .
C33 N31 Mn3 111.35(14) . .
C37 N32 C34 121.46(19) . .
C37 N32 Mn3 123.74(16) . .
C34 N32 Mn3 114.79(14) . .
C41 N41 Mn1 160.39(19) 2_666 .
C42 N42 Mn2 159.84(18) . .
C43 N43 Mn3 163.19(19) . .
O11 C1 C2 121.55(19) . .
O11 C1 C6 117.75(19) . .
C2 C1 C6 120.7(2) . .
C1 C2 C3 118.80(19) . .
C1 C2 C11 120.8(2) . .
C3 C2 C11 120.44(19) . .
O21 C3 C4 121.5(2) . .
O21 C3 C2 117.69(19) . .
C4 C3 C2 120.76(19) . .
C3 C4 C5 118.9(2) . .
C3 C4 C21 120.83(19) . .
C5 C4 C21 120.25(19) . .
O31 C5 C6 121.73(19) . .
O31 C5 C4 117.6(2) . .
C6 C5 C4 120.67(19) . .
C5 C6 C1 119.10(19) . .
C5 C6 C31 121.85(19) . .
C1 C6 C31 119.0(2) . .
N11 C11 C2 120.51(19) . .
N11 C11 C12 119.9(2) . .
C2 C11 C12 119.4(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N11 C13 C14 108.38(18) . .
N11 C13 H13A 110.0 . .
C14 C13 H13A 110.0 . .
N11 C13 H13B 110.0 . .
C14 C13 H13B 110.0 . .
H13A C13 H13B 108.4 . .
N12 C14 C13 105.43(18) . .
N12 C14 C16 113.25(19) . .
C13 C14 C16 109.1(2) . .
N12 C14 C15 107.45(19) . .
C13 C14 C15 110.8(2) . .
C16 C14 C15 110.8(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N12 C17 C102 127.3(2) . .
N12 C17 H17A 116.4 . .
C102 C17 H17A 116.4 . .
N21 C21 C4 120.6(2) . .
N21 C21 C22 119.4(2) . .
C4 C21 C22 119.7(2) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N21 C23 C24 108.17(19) . .
N21 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
N21 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
N22 C24 C26 113.47(19) . .
N22 C24 C23 104.65(18) . .
C26 C24 C23 109.2(2) . .
N22 C24 C25 107.94(19) . .
C26 C24 C25 111.4(2) . .
C23 C24 C25 110.0(2) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26D 109.5 . .
C24 C26 H26E 109.5 . .
H26D C26 H26E 109.5 . .
C24 C26 H26F 109.5 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
N22 C27 C202 127.4(2) . .
N22 C27 H27A 116.3 . .
C202 C27 H27A 116.3 . .
N31 C31 C6 120.3(2) . .
N31 C31 C32 120.23(19) . .
C6 C31 C32 119.30(19) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N31 C33 C34 107.90(18) . .
N31 C33 H33A 110.1 . .
C34 C33 H33A 110.1 . .
N31 C33 H33B 110.1 . .
C34 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
N32 C34 C35 107.78(19) . .
N32 C34 C36 113.27(18) . .
C35 C34 C36 110.8(2) . .
N32 C34 C33 105.11(18) . .
C35 C34 C33 110.58(19) . .
C36 C34 C33 109.12(19) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N32 C37 C302 127.3(2) . .
N32 C37 H37A 116.4 . .
C302 C37 H37A 116.4 . .
N41 C41 Mn4 177.3(2) 2_666 .
N42 C42 Mn4 178.0(2) . .
N43 C43 Mn4 178.1(2) . .
O12 C101 C102 122.1(2) . .
O12 C101 C106 119.4(2) . .
C102 C101 C106 118.5(2) . .
C103 C102 C101 120.5(2) . .
C103 C102 C17 117.2(2) . .
C101 C102 C17 122.2(2) . .
C104 C103 C102 121.9(2) . .
C104 C103 H10B 119.0 . .
C102 C103 H10B 119.0 . .
C103 C104 C105 116.2(2) . .
C103 C104 C120 123.8(2) . .
C105 C104 C120 120.0(2) . .
C106 C105 C104 125.2(2) . .
C106 C105 H10A 117.4 . .
C104 C105 H10A 117.4 . .
C105 C106 C101 117.5(2) . .
C105 C106 C110 122.1(2) . .
C101 C106 C110 120.3(2) . .
C112 C110 C106 111.4(2) . .
C112 C110 C111 110.1(2) . .
C106 C110 C111 108.66(19) . .
C112 C110 C113 107.4(2) . .
C106 C110 C113 111.4(2) . .
C111 C110 C113 107.9(2) . .
C110 C111 H11A 109.5 . .
C110 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C110 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C110 C112 H11D 109.5 . .
C110 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C110 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C110 C113 H11G 109.5 . .
C110 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C110 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C121 C120 C123 108.1(3) . .
C121 C120 C122 108.4(3) . .
C123 C120 C122 109.1(3) . .
C121 C120 C104 111.5(2) . .
C123 C120 C104 111.3(2) . .
C122 C120 C104 108.4(3) . .
C120 C121 H12D 109.5 . .
C120 C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C120 C121 H12F 109.5 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
C120 C123 H12I 109.5 . .
C120 C123 H12J 109.5 . .
H12I C123 H12J 109.5 . .
C120 C123 H12K 109.5 . .
H12I C123 H12K 109.5 . .
H12J C123 H12K 109.5 . .
C120 C122 H12L 109.5 . .
C120 C122 H12M 109.5 . .
H12L C122 H12M 109.5 . .
C120 C122 H12N 109.5 . .
H12L C122 H12N 109.5 . .
H12M C122 H12N 109.5 . .
O22 C201 C202 121.7(2) . .
O22 C201 C206 119.5(2) . .
C202 C201 C206 118.8(2) . .
C203 C202 C201 120.4(2) . .
C203 C202 C27 117.4(2) . .
C201 C202 C27 122.0(2) . .
C204 C203 C202 121.7(2) . .
C204 C203 H20A 119.1 . .
C202 C203 H20A 119.1 . .
C203 C204 C205 116.7(2) . .
C203 C204 C220 123.5(2) . .
C205 C204 C220 119.8(2) . .
C206 C205 C204 124.9(2) . .
C206 C205 H20B 117.5 . .
C204 C205 H20B 117.5 . .
C205 C206 C201 117.5(2) . .
C205 C206 C210 122.1(2) . .
C201 C206 C210 120.4(2) . .
C212 C210 C206 109.0(3) . .
C212 C210 C213 111.0(3) . .
C206 C210 C213 110.2(3) . .
C212 C210 C211 107.7(3) . .
C206 C210 C211 111.4(2) . .
C213 C210 C211 107.5(3) . .
C210 C211 H21G 109.5 . .
C210 C211 H21H 109.5 . .
H21G C211 H21H 109.5 . .
C210 C211 H21I 109.5 . .
H21G C211 H21I 109.5 . .
H21H C211 H21I 109.5 . .
C210 C212 H21A 109.5 . .
C210 C212 H21B 109.5 . .
H21A C212 H21B 109.5 . .
C210 C212 H21C 109.5 . .
H21A C212 H21C 109.5 . .
H21B C212 H21C 109.5 . .
C210 C213 H21D 109.5 . .
C210 C213 H21E 109.5 . .
H21D C213 H21E 109.5 . .
C210 C213 H21F 109.5 . .
H21D C213 H21F 109.5 . .
H21E C213 H21F 109.5 . .
C223 C220 C221 107.8(3) . .
C223 C220 C222 108.3(3) . .
C221 C220 C222 110.3(3) . .
C223 C220 C204 111.8(2) . .
C221 C220 C204 109.4(2) . .
C222 C220 C204 109.2(2) . .
C220 C221 H22G 109.5 . .
C220 C221 H22H 109.5 . .
H22G C221 H22H 109.5 . .
C220 C221 H22I 109.5 . .
H22G C221 H22I 109.5 . .
H22H C221 H22I 109.5 . .
C220 C222 H22J 109.5 . .
C220 C222 H22K 109.5 . .
H22J C222 H22K 109.5 . .
C220 C222 H22L 109.5 . .
H22J C222 H22L 109.5 . .
H22K C222 H22L 109.5 . .
C220 C223 H22D 109.5 . .
C220 C223 H22E 109.5 . .
H22D C223 H22E 109.5 . .
C220 C223 H22F 109.5 . .
H22D C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
O32 C301 C302 122.1(2) . .
O32 C301 C306 119.5(2) . .
C302 C301 C306 118.3(2) . .
C303 C302 C301 120.5(2) . .
C303 C302 C37 116.4(2) . .
C301 C302 C37 123.2(2) . .
C304 C303 C302 121.8(2) . .
C304 C303 H30B 119.1 . .
C302 C303 H30B 119.1 . .
C303 C304 C305 116.8(2) . .
C303 C304 C320 121.7(2) . .
C305 C304 C320 121.5(2) . .
C306 C305 C304 124.7(2) . .
C306 C305 H30A 117.6 . .
C304 C305 H30A 117.6 . .
C305 C306 C301 117.8(2) . .
C305 C306 C310 121.7(2) . .
C301 C306 C310 120.5(2) . .
C311 C310 C312 109.5(3) . .
C311 C310 C306 110.0(2) . .
C312 C310 C306 110.1(3) . .
C311 C310 C313 107.8(3) . .
C312 C310 C313 107.8(3) . .
C306 C310 C313 111.6(2) . .
C310 C311 H31A 109.5 . .
C310 C311 H31B 109.5 . .
H31A C311 H31B 109.5 . .
C310 C311 H31C 109.5 . .
H31A C311 H31C 109.5 . .
H31B C311 H31C 109.5 . .
C310 C312 H31D 109.5 . .
C310 C312 H31E 109.5 . .
H31D C312 H31E 109.5 . .
C310 C312 H31F 109.5 . .
H31D C312 H31F 109.5 . .
H31E C312 H31F 109.5 . .
C310 C313 H31G 109.5 . .
C310 C313 H31H 109.5 . .
H31G C313 H31H 109.5 . .
C310 C313 H31I 109.5 . .
H31G C313 H31I 109.5 . .
H31H C313 H31I 109.5 . .
C32B C320 C321 129.3(8) . .
C32B C320 C31B 121.4(10) . .
C321 C320 C31B 16.8(10) . .
C32B C320 C323 57.0(8) . .
C321 C320 C323 118.8(8) . .
C31B C320 C323 130.3(7) . .
C32B C320 C304 112.2(4) . .
C321 C320 C304 113.3(6) . .
C31B C320 C304 110.6(6) . .
C323 C320 C304 114.4(4) . .
C32B C320 C33B 107.3(7) . .
C321 C320 C33B 80.6(7) . .
C31B C320 C33B 97.2(8) . .
C323 C320 C33B 51.2(6) . .
C304 C320 C33B 105.8(3) . .
C32B C320 C322 44.7(7) . .
C321 C320 C322 101.1(7) . .
C31B C320 C322 86.2(9) . .
C323 C320 C322 100.3(8) . .
C304 C320 C322 106.0(3) . .
C33B C320 C322 144.4(4) . .
C320 C321 H32D 109.5 . .
C320 C321 H32E 109.5 . .
H32D C321 H32E 109.5 . .
C320 C321 H32F 109.5 . .
H32D C321 H32F 109.5 . .
H32E C321 H32F 109.5 . .
C320 C322 H32G 109.5 . .
C320 C322 H32H 109.5 . .
H32G C322 H32H 109.5 . .
C320 C322 H32I 109.5 . .
H32G C322 H32I 109.5 . .
H32H C322 H32I 109.5 . .
C320 C323 H32J 109.5 . .
C320 C323 H32K 109.5 . .
H32J C323 H32K 109.5 . .
C320 C323 H32L 109.5 . .
H32J C323 H32L 109.5 . .
H32K C323 H32L 109.5 . .
C320 C31B H31J 109.5 . .
C320 C31B H31K 109.5 . .
H31J C31B H31K 109.5 . .
C320 C31B H31L 109.5 . .
H31J C31B H31L 109.5 . .
H31K C31B H31L 109.5 . .
C320 C32B H32M 109.5 . .
C320 C32B H32N 109.5 . .
H32M C32B H32N 109.5 . .
C320 C32B H32O 109.5 . .
H32M C32B H32O 109.5 . .
H32N C32B H32O 109.5 . .
C320 C33B H33C 109.5 . .
C320 C33B H33D 109.5 . .
H33C C33B H33D 109.5 . .
C320 C33B H33E 109.5 . .
H33C C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
O403 C403 H40H 109.5 . .
O403 C403 H40I 109.5 . .
H40H C403 H40I 109.5 . .
O403 C403 H40J 109.5 . .
H40H C403 H40J 109.5 . .
H40I C403 H40J 109.5 . .
O52 Mn5 O51 94.23(7) . .
O52 Mn5 N51 173.32(7) . .
O51 Mn5 N51 88.79(7) . .
O52 Mn5 N52 92.07(7) . .
O51 Mn5 N52 163.84(7) . .
N51 Mn5 N52 83.51(8) . .
O52 Mn5 N85 92.03(7) . .
O51 Mn5 N85 92.66(7) . .
N51 Mn5 N85 93.79(7) . .
N52 Mn5 N85 101.98(8) . .
O52 Mn5 O805 89.37(7) . .
O51 Mn5 O805 83.84(8) . .
N51 Mn5 O805 85.02(7) . .
N52 Mn5 O805 81.36(8) . .
N85 Mn5 O805 176.32(8) . .
O52 Mn5 Mn8 90.13(5) . .
O51 Mn5 Mn8 82.19(5) . .
N51 Mn5 Mn8 96.19(5) . .
N52 Mn5 Mn8 112.70(5) . .
N85 Mn5 Mn8 10.81(5) . .
O805 Mn5 Mn8 165.94(6) . .
O52 Mn5 Mn6 137.87(5) . .
O51 Mn5 Mn6 69.05(5) . .
N51 Mn5 Mn6 48.81(5) . .
N52 Mn5 Mn6 114.84(5) . .
N85 Mn5 Mn6 52.53(5) . .
O805 Mn5 Mn6 124.73(5) . .
Mn8 Mn5 Mn6 50.540(5) . .
O52 Mn5 Mn7 84.40(5) . .
O51 Mn5 Mn7 33.10(5) . .
N51 Mn5 Mn7 101.27(5) . .
N52 Mn5 Mn7 162.92(5) . .
N85 Mn5 Mn7 61.57(5) . .
O805 Mn5 Mn7 115.22(6) . .
Mn8 Mn5 Mn7 50.772(4) . .
Mn6 Mn5 Mn7 60.188(6) . .
O62 Mn6 O61 95.10(7) . .
O62 Mn6 N61 174.03(8) . .
O61 Mn6 N61 88.50(7) . .
O62 Mn6 N62 91.80(7) . .
O61 Mn6 N62 163.61(7) . .
N61 Mn6 N62 83.52(8) . .
O62 Mn6 N86 91.79(8) . .
O61 Mn6 N86 94.23(7) . .
N61 Mn6 N86 92.69(8) . .
N62 Mn6 N86 100.40(8) . .
O62 Mn6 O806 90.42(8) . .
O61 Mn6 O806 83.70(7) . .
N61 Mn6 O806 85.24(8) . .
N62 Mn6 O806 81.40(8) . .
N86 Mn6 O806 177.10(8) . .
O62 Mn6 Mn8 89.44(5) . .
O61 Mn6 Mn8 83.22(5) . .
N61 Mn6 Mn8 95.72(5) . .
N62 Mn6 Mn8 111.74(6) . .
N86 Mn6 Mn8 11.51(5) . .
O806 Mn6 Mn8 166.85(6) . .
O62 Mn6 Mn5 84.73(5) . .
O61 Mn6 Mn5 33.49(5) . .
N61 Mn6 Mn5 100.82(5) . .
N62 Mn6 Mn5 162.68(6) . .
N86 Mn6 Mn5 62.84(5) . .
O806 Mn6 Mn5 115.52(6) . .
Mn8 Mn6 Mn5 51.384(4) . .
O62 Mn6 Mn7 137.46(5) . .
O61 Mn6 Mn7 68.99(5) . .
N61 Mn6 Mn7 48.40(5) . .
N62 Mn6 Mn7 114.66(6) . .
N86 Mn6 Mn7 52.63(5) . .
O806 Mn6 Mn7 124.57(6) . .
Mn8 Mn6 Mn7 50.786(4) . .
Mn5 Mn6 Mn7 59.914(5) . .
O72 Mn7 O71 93.67(7) . .
O72 Mn7 N71 171.37(8) . .
O71 Mn7 N71 89.38(7) . .
O72 Mn7 N72 91.91(7) . .
O71 Mn7 N72 164.43(7) . .
N71 Mn7 N72 83.16(7) . .
O72 Mn7 N87 93.88(7) . .
O71 Mn7 N87 92.97(7) . .
N71 Mn7 N87 94.01(8) . .
N72 Mn7 N87 101.15(8) . .
O72 Mn7 O807 90.92(7) . .
O71 Mn7 O807 83.44(7) . .
N71 Mn7 O807 81.40(7) . .
N72 Mn7 O807 81.95(7) . .
N87 Mn7 O807 174.18(7) . .
O72 Mn7 Mn8 92.60(5) . .
O71 Mn7 Mn8 81.86(5) . .
N71 Mn7 Mn8 95.82(5) . .
N72 Mn7 Mn8 112.41(6) . .
N87 Mn7 Mn8 11.28(5) . .
O807 Mn7 Mn8 165.07(5) . .
O72 Mn7 Mn5 140.61(5) . .
O71 Mn7 Mn5 68.81(5) . .
N71 Mn7 Mn5 47.93(5) . .
N72 Mn7 Mn5 114.53(5) . .
N87 Mn7 Mn5 54.20(5) . .
O807 Mn7 Mn5 120.05(5) . .
Mn8 Mn7 Mn5 51.326(4) . .
O72 Mn7 Mn6 85.97(5) . .
O71 Mn7 Mn6 32.80(5) . .
N71 Mn7 Mn6 100.84(5) . .
N72 Mn7 Mn6 162.53(5) . .
N87 Mn7 Mn6 61.78(5) . .
O807 Mn7 Mn6 115.39(5) . .
Mn8 Mn7 Mn6 50.497(4) . .
Mn5 Mn7 Mn6 59.898(5) . .
C86 Mn8 C86 179.998(2) . 2_577
C86 Mn8 C87 88.59(9) . .
C86 Mn8 C87 91.41(9) 2_577 .
C86 Mn8 C87 91.42(9) . 2_577
C86 Mn8 C87 88.58(9) 2_577 2_577
C87 Mn8 C87 180.00(10) . 2_577
C86 Mn8 C85 88.41(9) . .
C86 Mn8 C85 91.59(9) 2_577 .
C87 Mn8 C85 88.44(9) . .
C87 Mn8 C85 91.56(9) 2_577 .
C86 Mn8 C85 91.59(9) . 2_577
C86 Mn8 C85 88.41(9) 2_577 2_577
C87 Mn8 C85 91.56(9) . 2_577
C87 Mn8 C85 88.44(9) 2_577 2_577
C85 Mn8 C85 180.00(10) . 2_577
C86 Mn8 Mn6 8.96(6) . .
C86 Mn8 Mn6 171.04(6) 2_577 .
C87 Mn8 Mn6 87.53(6) . .
C87 Mn8 Mn6 92.48(6) 2_577 .
C85 Mn8 Mn6 79.49(6) . .
C85 Mn8 Mn6 100.51(6) 2_577 .
C86 Mn8 Mn7 79.95(6) . .
C86 Mn8 Mn7 100.05(6) 2_577 .
C87 Mn8 Mn7 8.82(6) . .
C87 Mn8 Mn7 171.18(6) 2_577 .
C85 Mn8 Mn7 86.45(6) . .
C85 Mn8 Mn7 93.55(6) 2_577 .
Mn6 Mn8 Mn7 78.717(6) . .
C86 Mn8 Mn5 87.02(6) . .
C86 Mn8 Mn5 92.98(6) 2_577 .
C87 Mn8 Mn5 79.98(6) . .
C87 Mn8 Mn5 100.02(6) 2_577 .
C85 Mn8 Mn5 8.55(6) . .
C85 Mn8 Mn5 171.45(6) 2_577 .
Mn6 Mn8 Mn5 78.076(6) . .
Mn7 Mn8 Mn5 77.902(6) . .
C45 O51 Mn5 122.55(14) . .
C501 O52 Mn5 131.48(14) . .
C47 O61 Mn6 122.30(13) . .
C601 O62 Mn6 131.94(15) . .
C49 O71 Mn7 122.76(14) . .
C701 O72 Mn7 131.33(14) . .
C805 O805 Mn5 127.4(2) . .
C805 O805 H80O 112(2) . .
Mn5 O805 H80O 109(2) . .
C806 O806 Mn6 135.4(2) . .
C806 O806 H81O 105(3) . .
Mn6 O806 H81O 117(3) . .
C807 O807 Mn7 118.7(2) . .
C807 O807 H82O 104(3) . .
Mn7 O807 H82O 123(3) . .
C51 N51 C53 123.15(18) . .
C51 N51 Mn5 125.06(15) . .
C53 N51 Mn5 111.23(14) . .
C57 N52 C54 121.65(19) . .
C57 N52 Mn5 124.22(16) . .
C54 N52 Mn5 113.99(14) . .
C61 N61 C63 123.0(2) . .
C61 N61 Mn6 125.48(15) . .
C63 N61 Mn6 111.31(15) . .
C67 N62 C64 122.04(19) . .
C67 N62 Mn6 124.20(16) . .
C64 N62 Mn6 113.63(14) . .
C71 N71 C73 123.04(18) . .
C71 N71 Mn7 124.76(15) . .
C73 N71 Mn7 111.57(13) . .
C77 N72 C74 121.34(18) . .
C77 N72 Mn7 124.29(15) . .
C74 N72 Mn7 114.26(13) . .
C85 N85 Mn5 163.14(19) . .
C86 N86 Mn6 162.09(18) . .
C87 N87 Mn7 162.41(18) . .
O51 C45 C46 121.51(19) . .
O51 C45 C50 117.44(19) . .
C46 C45 C50 121.0(2) . .
C45 C46 C47 118.56(19) . .
C45 C46 C51 121.20(19) . .
C47 C46 C51 120.24(19) . .
O61 C47 C48 121.9(2) . .
O61 C47 C46 117.50(19) . .
C48 C47 C46 120.6(2) . .
C49 C48 C47 118.9(2) . .
C49 C48 C61 119.9(2) . .
C47 C48 C61 121.2(2) . .
O71 C49 C50 121.21(19) . .
O71 C49 C48 117.71(19) . .
C50 C49 C48 121.1(2) . .
C49 C50 C45 118.78(19) . .
C49 C50 C71 121.57(19) . .
C45 C50 C71 119.65(19) . .
N51 C51 C46 120.62(19) . .
N51 C51 C52 119.8(2) . .
C46 C51 C52 119.3(2) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N51 C53 C54 109.07(18) . .
N51 C53 H53A 109.9 . .
C54 C53 H53A 109.9 . .
N51 C53 H53B 109.9 . .
C54 C53 H53B 109.9 . .
H53A C53 H53B 108.3 . .
N52 C54 C56 113.33(19) . .
N52 C54 C55 107.13(19) . .
C56 C54 C55 111.6(2) . .
N52 C54 C53 105.90(18) . .
C56 C54 C53 108.8(2) . .
C55 C54 C53 109.9(2) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N52 C57 C502 127.1(2) . .
N52 C57 H57A 116.5 . .
C502 C57 H57A 116.5 . .
N61 C61 C48 120.4(2) . .
N61 C61 C62 119.4(2) . .
C48 C61 C62 120.0(2) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N61 C63 C64 109.07(19) . .
N61 C63 H63A 109.9 . .
C64 C63 H63A 109.9 . .
N61 C63 H63B 109.9 . .
C64 C63 H63B 109.9 . .
H63A C63 H63B 108.3 . .
N62 C64 C65 113.9(2) . .
N62 C64 C66 107.6(2) . .
C65 C64 C66 111.0(2) . .
N62 C64 C63 105.69(19) . .
C65 C64 C63 108.3(2) . .
C66 C64 C63 110.2(2) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C64 C66 H66A 109.5 . .
C64 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C64 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N62 C67 C602 127.0(2) . .
N62 C67 H67A 116.5 . .
C602 C67 H67A 116.5 . .
N71 C71 C50 120.97(19) . .
N71 C71 C72 119.4(2) . .
C50 C71 C72 119.38(19) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N71 C73 C74 108.75(17) . .
N71 C73 H73A 109.9 . .
C74 C73 H73A 109.9 . .
N71 C73 H73B 109.9 . .
C74 C73 H73B 109.9 . .
H73A C73 H73B 108.3 . .
N72 C74 C76 113.16(18) . .
N72 C74 C73 105.72(18) . .
C76 C74 C73 109.39(19) . .
N72 C74 C75 107.57(18) . .
C76 C74 C75 111.1(2) . .
C73 C74 C75 109.73(19) . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C74 C76 H76A 109.5 . .
C74 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C74 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N72 C77 C702 127.0(2) . .
N72 C77 H77A 116.5 . .
C702 C77 H77A 116.5 . .
N85 C85 Mn8 177.3(2) . .
N86 C86 Mn8 177.2(2) . .
N87 C87 Mn8 177.31(19) . .
O52 C501 C502 122.5(2) . .
O52 C501 C506 118.7(2) . .
C502 C501 C506 118.7(2) . .
C503 C502 C501 120.4(2) . .
C503 C502 C57 117.4(2) . .
C501 C502 C57 122.2(2) . .
C504 C503 C502 121.9(2) . .
C504 C503 H50A 119.1 . .
C502 C503 H50A 119.1 . .
C503 C504 C505 116.6(2) . .
C503 C504 C520 123.1(2) . .
C505 C504 C520 120.3(2) . .
C506 C505 C504 125.1(2) . .
C506 C505 H50B 117.4 . .
C504 C505 H50B 117.4 . .
C505 C506 C501 117.2(2) . .
C505 C506 C510 122.7(2) . .
C501 C506 C510 120.1(2) . .
C512 C510 C506 110.5(2) . .
C512 C510 C511 107.4(2) . .
C506 C510 C511 111.6(2) . .
C512 C510 C513 110.0(2) . .
C506 C510 C513 109.9(2) . .
C511 C510 C513 107.4(2) . .
C510 C511 H51A 109.5 . .
C510 C511 H51B 109.5 . .
H51A C511 H51B 109.5 . .
C510 C511 H51C 109.5 . .
H51A C511 H51C 109.5 . .
H51B C511 H51C 109.5 . .
C510 C512 H51D 109.5 . .
C510 C512 H51E 109.5 . .
H51D C512 H51E 109.5 . .
C510 C512 H51F 109.5 . .
H51D C512 H51F 109.5 . .
H51E C512 H51F 109.5 . .
C510 C513 H51G 109.5 . .
C510 C513 H51H 109.5 . .
H51G C513 H51H 109.5 . .
C510 C513 H51I 109.5 . .
H51G C513 H51I 109.5 . .
H51H C513 H51I 109.5 . .
C521 C520 C522 109.3(3) . .
C521 C520 C523 107.9(3) . .
C522 C520 C523 108.5(3) . .
C521 C520 C504 111.3(2) . .
C522 C520 C504 109.0(2) . .
C523 C520 C504 110.8(2) . .
C520 C521 H52D 109.5 . .
C520 C521 H52E 109.5 . .
H52D C521 H52E 109.5 . .
C520 C521 H52F 109.5 . .
H52D C521 H52F 109.5 . .
H52E C521 H52F 109.5 . .
C520 C522 H52G 109.5 . .
C520 C522 H52H 109.5 . .
H52G C522 H52H 109.5 . .
C520 C522 H52I 109.5 . .
H52G C522 H52I 109.5 . .
H52H C522 H52I 109.5 . .
C520 C523 H52J 109.5 . .
C520 C523 H52K 109.5 . .
H52J C523 H52K 109.5 . .
C520 C523 H52L 109.5 . .
H52J C523 H52L 109.5 . .
H52K C523 H52L 109.5 . .
O62 C601 C602 122.1(2) . .
O62 C601 C606 119.1(2) . .
C602 C601 C606 118.7(2) . .
C603 C602 C601 120.3(2) . .
C603 C602 C67 117.3(2) . .
C601 C602 C67 122.3(2) . .
C604 C603 C602 121.6(2) . .
C604 C603 H60A 119.2 . .
C602 C603 H60A 119.2 . .
C603 C604 C605 116.7(2) . .
C603 C604 C620 123.2(2) . .
C605 C604 C620 120.1(2) . .
C606 C605 C604 124.9(2) . .
C606 C605 H60B 117.6 . .
C604 C605 H60B 117.6 . .
C605 C606 C601 117.8(2) . .
C605 C606 C610 122.3(2) . .
C601 C606 C610 119.9(2) . .
C613 C610 C612 107.2(2) . .
C613 C610 C606 111.6(2) . .
C612 C610 C606 110.9(2) . .
C613 C610 C611 107.8(2) . .
C612 C610 C611 109.0(2) . .
C606 C610 C611 110.1(2) . .
C610 C611 H61A 109.5 . .
C610 C611 H61B 109.5 . .
H61A C611 H61B 109.5 . .
C610 C611 H61C 109.5 . .
H61A C611 H61C 109.5 . .
H61B C611 H61C 109.5 . .
C610 C612 H61D 109.5 . .
C610 C612 H61E 109.5 . .
H61D C612 H61E 109.5 . .
C610 C612 H61F 109.5 . .
H61D C612 H61F 109.5 . .
H61E C612 H61F 109.5 . .
C610 C613 H61G 109.5 . .
C610 C613 H61H 109.5 . .
H61G C613 H61H 109.5 . .
C610 C613 H61I 109.5 . .
H61G C613 H61I 109.5 . .
H61H C613 H61I 109.5 . .
C622 C620 C621 108.6(3) . .
C622 C620 C623 109.3(3) . .
C621 C620 C623 107.3(3) . .
C622 C620 C604 109.1(2) . .
C621 C620 C604 111.8(2) . .
C623 C620 C604 110.7(2) . .
C620 C621 H62D 109.5 . .
C620 C621 H62E 109.5 . .
H62D C621 H62E 109.5 . .
C620 C621 H62F 109.5 . .
H62D C621 H62F 109.5 . .
H62E C621 H62F 109.5 . .
C620 C622 H62G 109.5 . .
C620 C622 H62H 109.5 . .
H62G C622 H62H 109.5 . .
C620 C622 H62I 109.5 . .
H62G C622 H62I 109.5 . .
H62H C622 H62I 109.5 . .
C620 C623 H62J 109.5 . .
C620 C623 H62K 109.5 . .
H62J C623 H62K 109.5 . .
C620 C623 H62L 109.5 . .
H62J C623 H62L 109.5 . .
H62K C623 H62L 109.5 . .
O72 C701 C702 121.8(2) . .
O72 C701 C706 119.1(2) . .
C702 C701 C706 119.2(2) . .
C701 C702 C703 119.9(2) . .
C701 C702 C77 122.6(2) . .
C703 C702 C77 117.4(2) . .
C704 C703 C702 122.2(2) . .
C704 C703 H70A 118.9 . .
C702 C703 H70A 118.9 . .
C703 C704 C705 116.5(2) . .
C703 C704 C720 123.7(2) . .
C705 C704 C720 119.8(2) . .
C706 C705 C704 124.8(2) . .
C706 C705 H70B 117.6 . .
C704 C705 H70B 117.6 . .
C705 C706 C701 117.4(2) . .
C705 C706 C710 122.6(2) . .
C701 C706 C710 119.98(19) . .
C713 C710 C712 106.8(2) . .
C713 C710 C706 111.60(19) . .
C712 C710 C706 110.61(19) . .
C713 C710 C711 107.8(2) . .
C712 C710 C711 110.2(2) . .
C706 C710 C711 109.68(19) . .
C710 C711 H71A 109.5 . .
C710 C711 H71B 109.5 . .
H71A C711 H71B 109.5 . .
C710 C711 H71C 109.5 . .
H71A C711 H71C 109.5 . .
H71B C711 H71C 109.5 . .
C710 C712 H71D 109.5 . .
C710 C712 H71E 109.5 . .
H71D C712 H71E 109.5 . .
C710 C712 H71F 109.5 . .
H71D C712 H71F 109.5 . .
H71E C712 H71F 109.5 . .
C710 C713 H71G 109.5 . .
C710 C713 H71H 109.5 . .
H71G C713 H71H 109.5 . .
C710 C713 H71I 109.5 . .
H71G C713 H71I 109.5 . .
H71H C713 H71I 109.5 . .
C723 C720 C721 108.1(2) . .
C723 C720 C722 108.2(2) . .
C721 C720 C722 109.4(2) . .
C723 C720 C704 112.0(2) . .
C721 C720 C704 110.2(2) . .
C722 C720 C704 108.8(2) . .
C720 C721 H72D 109.5 . .
C720 C721 H72E 109.5 . .
H72D C721 H72E 109.5 . .
C720 C721 H72F 109.5 . .
H72D C721 H72F 109.5 . .
H72E C721 H72F 109.5 . .
C720 C722 H72G 109.5 . .
C720 C722 H72H 109.5 . .
H72G C722 H72H 109.5 . .
C720 C722 H72I 109.5 . .
H72G C722 H72I 109.5 . .
H72H C722 H72I 109.5 . .
C720 C723 H72J 109.5 . .
C720 C723 H72K 109.5 . .
H72J C723 H72K 109.5 . .
C720 C723 H72L 109.5 . .
H72J C723 H72L 109.5 . .
H72K C723 H72L 109.5 . .
O805 C805 H80A 109.5 . .
O805 C805 H80B 109.5 . .
H80A C805 H80B 109.5 . .
O805 C805 H80C 109.5 . .
H80A C805 H80C 109.5 . .
H80B C805 H80C 109.5 . .
O806 C806 H80D 109.5 . .
O806 C806 H80E 109.5 . .
H80D C806 H80E 109.5 . .
O806 C806 H80F 109.5 . .
H80D C806 H80F 109.5 . .
H80E C806 H80F 109.5 . .
O807 C807 H80G 109.5 . .
O807 C807 H80H 109.5 . .
H80G C807 H80H 109.5 . .
O807 C807 H80I 109.5 . .
H80G C807 H80I 109.5 . .
H80H C807 H80I 109.5 . .
C901 B1 C919 107.5(2) . .
C901 B1 C913 112.8(2) . .
C919 B1 C913 110.2(2) . .
C901 B1 C907 107.6(2) . .
C919 B1 C907 109.3(2) . .
C913 B1 C907 109.3(2) . .
C902 C901 C906 114.6(3) . .
C902 C901 B1 123.5(2) . .
C906 C901 B1 121.8(3) . .
C903 C902 C901 123.2(3) . .
C903 C902 H90A 118.4 . .
C901 C902 H90A 118.4 . .
C904 C903 C902 120.4(3) . .
C904 C903 H90B 119.8 . .
C902 C903 H90B 119.8 . .
C903 C904 C905 118.5(3) . .
C903 C904 H90C 120.8 . .
C905 C904 H90C 120.8 . .
C904 C905 C906 120.8(3) . .
C904 C905 H90D 119.6 . .
C906 C905 H90D 119.6 . .
C905 C906 C901 122.5(3) . .
C905 C906 H90E 118.7 . .
C901 C906 H90E 118.7 . .
C912 C907 C908 114.9(3) . .
C912 C907 B1 123.5(3) . .
C908 C907 B1 121.6(3) . .
C909 C908 C907 123.0(3) . .
C909 C908 H90F 118.5 . .
C907 C908 H90F 118.5 . .
C908 C909 C910 120.2(3) . .
C908 C909 H90G 119.9 . .
C910 C909 H90G 119.9 . .
C911 C910 C909 119.0(3) . .
C911 C910 H91A 120.5 . .
C909 C910 H91A 120.5 . .
C910 C911 C912 119.9(3) . .
C910 C911 H91B 120.1 . .
C912 C911 H91B 120.1 . .
C907 C912 C911 123.0(3) . .
C907 C912 H91C 118.5 . .
C911 C912 H91C 118.5 . .
C918 C913 C914 114.2(3) . .
C918 C913 B1 121.1(2) . .
C914 C913 B1 124.8(2) . .
C913 C914 C915 122.8(3) . .
C913 C914 H91D 118.6 . .
C915 C914 H91D 118.6 . .
C916 C915 C914 120.2(3) . .
C916 C915 H91E 119.9 . .
C914 C915 H91E 119.9 . .
C917 C916 C915 118.8(3) . .
C917 C916 H91F 120.6 . .
C915 C916 H91F 120.6 . .
C916 C917 C918 120.4(3) . .
C916 C917 H91G 119.8 . .
C918 C917 H91G 119.8 . .
C917 C918 C913 123.6(3) . .
C917 C918 H91H 118.2 . .
C913 C918 H91H 118.2 . .
C920 C919 C924 115.3(2) . .
C920 C919 B1 122.2(2) . .
C924 C919 B1 122.0(2) . .
C921 C920 C919 122.6(3) . .
C921 C920 H92A 118.7 . .
C919 C920 H92A 118.7 . .
C922 C921 C920 119.9(3) . .
C922 C921 H92B 120.1 . .
C920 C921 H92B 120.1 . .
C923 C922 C921 119.2(3) . .
C923 C922 H92C 120.4 . .
C921 C922 H92C 120.4 . .
C922 C923 C924 120.2(3) . .
C922 C923 H92D 119.9 . .
C924 C923 H92D 119.9 . .
C923 C924 C919 122.7(3) . .
C923 C924 H92E 118.6 . .
C919 C924 H92E 118.6 . .
C925 B2 C937 111.2(2) . .
C925 B2 C931 109.7(2) . .
C937 B2 C931 109.2(2) . .
C925 B2 C943 107.5(2) . .
C937 B2 C943 106.9(2) . .
C931 B2 C943 112.3(2) . .
C926 C925 C930 115.6(3) . .
C926 C925 B2 124.5(3) . .
C930 C925 B2 119.9(2) . .
C925 C926 C927 121.4(4) . .
C925 C926 H92F 119.3 . .
C927 C926 H92F 119.3 . .
C928 C927 C926 121.0(4) . .
C928 C927 H92G 119.5 . .
C926 C927 H92G 119.5 . .
C927 C928 C929 119.3(3) . .
C927 C928 H92H 120.4 . .
C929 C928 H92H 120.4 . .
C928 C929 C930 119.9(4) . .
C928 C929 H92I 120.0 . .
C930 C929 H92I 120.0 . .
C929 C930 C925 122.9(3) . .
C929 C930 H93A 118.6 . .
C925 C930 H93A 118.6 . .
C932 C931 C936 114.3(2) . .
C932 C931 B2 123.7(2) . .
C936 C931 B2 121.9(2) . .
C933 C932 C931 123.1(3) . .
C933 C932 H93B 118.5 . .
C931 C932 H93B 118.5 . .
C934 C933 C932 120.2(3) . .
C934 C933 H93C 119.9 . .
C932 C933 H93C 119.9 . .
C935 C934 C933 118.7(3) . .
C935 C934 H93D 120.7 . .
C933 C934 H93D 120.7 . .
C934 C935 C936 120.7(3) . .
C934 C935 H93E 119.6 . .
C936 C935 H93E 119.6 . .
C935 C936 C931 122.9(3) . .
C935 C936 H93F 118.5 . .
C931 C936 H93F 118.5 . .
C938 C937 C942 114.6(3) . .
C938 C937 B2 123.2(2) . .
C942 C937 B2 122.1(2) . .
C939 C938 C937 123.0(3) . .
C939 C938 H93G 118.5 . .
C937 C938 H93G 118.5 . .
C940 C939 C938 120.2(3) . .
C940 C939 H93H 119.9 . .
C938 C939 H93H 119.9 . .
C941 C940 C939 118.9(3) . .
C941 C940 H94A 120.5 . .
C939 C940 H94A 120.5 . .
C940 C941 C942 120.1(3) . .
C940 C941 H94B 120.0 . .
C942 C941 H94B 120.0 . .
C941 C942 C937 123.0(3) . .
C941 C942 H94C 118.5 . .
C937 C942 H94C 118.5 . .
C944 C943 C948 114.7(2) . .
C944 C943 B2 125.0(2) . .
C948 C943 B2 120.1(2) . .
C945 C944 C943 122.7(2) . .
C945 C944 H94D 118.7 . .
C943 C944 H94D 118.7 . .
C946 C945 C944 120.9(2) . .
C946 C945 H94E 119.5 . .
C944 C945 H94E 119.5 . .
C945 C946 C947 118.8(2) . .
C945 C946 H94F 120.6 . .
C947 C946 H94F 120.6 . .
C946 C947 C948 119.9(3) . .
C946 C947 H94G 120.0 . .
C948 C947 H94G 120.0 . .
C947 C948 C943 123.0(2) . .
C947 C948 H94H 118.5 . .
C943 C948 H94H 118.5 . .
C955 B3 C961 107.0(2) . .
C955 B3 C949 110.7(2) . .
C961 B3 C949 111.9(2) . .
C955 B3 C967 112.3(2) . .
C961 B3 C967 107.5(2) . .
C949 B3 C967 107.4(2) . .
C954 C949 C950 114.9(3) . .
C954 C949 B3 124.7(2) . .
C950 C949 B3 120.3(2) . .
C951 C950 C949 122.8(3) . .
C951 C950 H95A 118.6 . .
C949 C950 H95A 118.6 . .
C952 C951 C950 120.1(3) . .
C952 C951 H95B 120.0 . .
C950 C951 H95B 120.0 . .
C953 C952 C951 119.2(3) . .
C953 C952 H95C 120.4 . .
C951 C952 H95C 120.4 . .
C952 C953 C954 119.9(3) . .
C952 C953 H95D 120.0 . .
C954 C953 H95D 120.0 . .
C953 C954 C949 123.0(3) . .
C953 C954 H95E 118.5 . .
C949 C954 H95E 118.5 . .
C960 C955 C956 115.1(2) . .
C960 C955 B3 126.8(2) . .
C956 C955 B3 118.0(2) . .
C957 C956 C955 122.8(3) . .
C957 C956 H95F 118.6 . .
C955 C956 H95F 118.6 . .
C958 C957 C956 120.2(3) . .
C958 C957 H95G 119.9 . .
C956 C957 H95G 119.9 . .
C957 C958 C959 119.3(3) . .
C957 C958 H95H 120.4 . .
C959 C958 H95H 120.4 . .
C958 C959 C960 119.9(3) . .
C958 C959 H95I 120.0 . .
C960 C959 H95I 120.0 . .
C959 C960 C955 122.7(3) . .
C959 C960 H96A 118.7 . .
C955 C960 H96A 118.7 . .
C966 C961 C962 114.8(3) . .
C966 C961 B3 124.2(2) . .
C962 C961 B3 120.8(2) . .
C963 C962 C961 123.3(3) . .
C963 C962 H96B 118.4 . .
C961 C962 H96B 118.4 . .
C964 C963 C962 119.4(3) . .
C964 C963 H96C 120.3 . .
C962 C963 H96C 120.3 . .
C965 C964 C963 119.1(3) . .
C965 C964 H96D 120.5 . .
C963 C964 H96D 120.5 . .
C964 C965 C966 120.9(3) . .
C964 C965 H96E 119.5 . .
C966 C965 H96E 119.5 . .
C965 C966 C961 122.5(3) . .
C965 C966 H96F 118.8 . .
C961 C966 H96F 118.8 . .
C972 C967 C968 115.1(2) . .
C972 C967 B3 120.9(2) . .
C968 C967 B3 124.0(2) . .
C969 C968 C967 122.6(3) . .
C969 C968 H96G 118.7 . .
C967 C968 H96G 118.7 . .
C970 C969 C968 120.2(3) . .
C970 C969 H96H 119.9 . .
C968 C969 H96H 119.9 . .
C969 C970 C971 119.3(3) . .
C969 C970 H97A 120.3 . .
C971 C970 H97A 120.3 . .
C970 C971 C972 119.8(3) . .
C970 C971 H97B 120.1 . .
C972 C971 H97B 120.1 . .
C971 C972 C967 123.1(3) . .
C971 C972 H97C 118.5 . .
C967 C972 H97C 118.5 . .
C1M O1M C1BM 38.6(4) . .
C3MB O3M C3M 26.0(8) . .
O4M C4M O4MB 65.5(4) . .
O5MB C5M O5M 66.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O12 1.8671(16) .
Mn1 O11 1.8823(16) .
Mn1 N11 1.9641(18) .
Mn1 N12 1.9826(19) .
Mn1 N41 2.1412(19) .
Mn1 Mn4 5.1923(4) .
Mn1 Mn2 6.6368(5) .
Mn1 Mn3 6.6604(5) .
Mn2 O22 1.8602(16) .
Mn2 O21 1.8852(15) .
Mn2 N21 1.9628(19) .
Mn2 N22 1.9817(19) .
Mn2 N42 2.137(2) .
Mn2 Mn4 5.1882(3) .
Mn2 Mn3 6.6891(5) .
Mn3 O32 1.8723(16) .
Mn3 O31 1.8980(15) .
Mn3 N31 1.9711(19) .
Mn3 N32 1.9848(18) .
Mn3 N43 2.230(2) .
Mn3 O403 2.3139(18) .
Mn3 Mn4 5.3149(4) .
Mn4 C41 1.987(2) .
Mn4 C41 1.987(2) 2_666
Mn4 C42 1.988(2) .
Mn4 C42 1.988(2) 2_666
Mn4 C43 1.998(2) .
Mn4 C43 1.998(2) 2_666
O11 C1 1.311(3) .
O12 C101 1.319(3) .
O21 C3 1.317(3) .
O22 C201 1.321(3) .
O31 C5 1.312(3) .
O32 C301 1.313(3) .
O403 C403 1.410(3) .
O403 H40O 0.842(18) .
N11 C11 1.303(3) .
N11 C13 1.478(3) .
N12 C17 1.290(3) .
N12 C14 1.505(3) .
N21 C21 1.305(3) .
N21 C23 1.477(3) .
N22 C27 1.289(3) .
N22 C24 1.506(3) .
N31 C31 1.302(3) .
N31 C33 1.479(3) .
N32 C37 1.282(3) .
N32 C34 1.499(3) .
N41 C41 1.152(3) 2_666
N42 C42 1.152(3) .
N43 C43 1.151(3) .
C1 C2 1.419(3) .
C1 C6 1.425(3) .
C2 C3 1.424(3) .
C2 C11 1.460(3) .
C3 C4 1.416(3) .
C4 C5 1.432(3) .
C4 C21 1.455(3) .
C5 C6 1.409(3) .
C6 C31 1.462(3) .
C11 C12 1.515(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.523(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C16 1.528(3) .
C14 C15 1.529(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C102 1.435(3) .
C17 H17A 0.9500 .
C21 C22 1.509(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.525(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C26 1.525(3) .
C24 C25 1.527(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26D 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
C27 C202 1.433(3) .
C27 H27A 0.9500 .
C31 C32 1.507(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.540(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.524(3) .
C34 C36 1.527(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C302 1.438(3) .
C37 H37A 0.9500 .
C41 N41 1.152(3) 2_666
C101 C102 1.417(3) .
C101 C106 1.428(3) .
C102 C103 1.410(3) .
C103 C104 1.371(4) .
C103 H10B 0.9500 .
C104 C105 1.415(3) .
C104 C120 1.534(4) .
C105 C106 1.377(3) .
C105 H10A 0.9500 .
C106 C110 1.538(3) .
C110 C112 1.529(4) .
C110 C111 1.539(3) .
C110 C113 1.540(3) .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C120 C121 1.515(4) .
C120 C123 1.518(5) .
C120 C122 1.531(5) .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C123 H12I 0.9800 .
C123 H12J 0.9800 .
C123 H12K 0.9800 .
C122 H12L 0.9800 .
C122 H12M 0.9800 .
C122 H12N 0.9800 .
C201 C202 1.413(3) .
C201 C206 1.425(3) .
C202 C203 1.408(3) .
C203 C204 1.372(3) .
C203 H20A 0.9500 .
C204 C205 1.403(3) .
C204 C220 1.537(3) .
C205 C206 1.382(3) .
C205 H20B 0.9500 .
C206 C210 1.533(4) .
C210 C212 1.528(6) .
C210 C213 1.540(5) .
C210 C211 1.548(4) .
C211 H21G 0.9800 .
C211 H21H 0.9800 .
C211 H21I 0.9800 .
C212 H21A 0.9800 .
C212 H21B 0.9800 .
C212 H21C 0.9800 .
C213 H21D 0.9800 .
C213 H21E 0.9800 .
C213 H21F 0.9800 .
C220 C223 1.519(4) .
C220 C221 1.527(5) .
C220 C222 1.535(4) .
C221 H22G 0.9800 .
C221 H22H 0.9800 .
C221 H22I 0.9800 .
C222 H22J 0.9800 .
C222 H22K 0.9800 .
C222 H22L 0.9800 .
C223 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
C301 C302 1.419(3) .
C301 C306 1.424(3) .
C302 C303 1.406(3) .
C303 C304 1.371(4) .
C303 H30B 0.9500 .
C304 C305 1.401(4) .
C304 C320 1.535(4) .
C305 C306 1.383(4) .
C305 H30A 0.9500 .
C306 C310 1.537(4) .
C310 C311 1.532(5) .
C310 C312 1.532(5) .
C310 C313 1.538(4) .
C311 H31A 0.9800 .
C311 H31B 0.9800 .
C311 H31C 0.9800 .
C312 H31D 0.9800 .
C312 H31E 0.9800 .
C312 H31F 0.9800 .
C313 H31G 0.9800 .
C313 H31H 0.9800 .
C313 H31I 0.9800 .
C320 C32B 1.367(10) .
C320 C321 1.448(12) .
C320 C31B 1.499(13) .
C320 C323 1.503(9) .
C320 C33B 1.643(8) .
C320 C322 1.681(11) .
C321 H32D 0.9800 .
C321 H32E 0.9800 .
C321 H32F 0.9800 .
C322 H32G 0.9800 .
C322 H32H 0.9800 .
C322 H32I 0.9800 .
C323 H32J 0.9800 .
C323 H32K 0.9800 .
C323 H32L 0.9800 .
C31B H31J 0.9800 .
C31B H31K 0.9800 .
C31B H31L 0.9800 .
C32B H32M 0.9800 .
C32B H32N 0.9800 .
C32B H32O 0.9800 .
C33B H33C 0.9800 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C403 H40H 0.9800 .
C403 H40I 0.9800 .
C403 H40J 0.9800 .
Mn5 O52 1.8674(15) .
Mn5 O51 1.8881(16) .
Mn5 N51 1.9653(18) .
Mn5 N52 1.9921(19) .
Mn5 N85 2.2417(19) .
Mn5 O805 2.3886(19) .
Mn5 Mn8 5.3390(3) .
Mn5 Mn6 6.6856(5) .
Mn5 Mn7 6.6867(5) .
Mn6 O62 1.8599(16) .
Mn6 O61 1.8943(15) .
Mn6 N61 1.9628(19) .
Mn6 N62 1.9903(19) .
Mn6 N86 2.2009(19) .
Mn6 O806 2.394(2) .
Mn6 Mn8 5.2756(4) .
Mn6 Mn7 6.7051(5) .
Mn7 O72 1.8650(15) .
Mn7 O71 1.8860(15) .
Mn7 N71 1.9644(18) .
Mn7 N72 1.9845(18) .
Mn7 N87 2.214(2) .
Mn7 O807 2.496(2) .
Mn7 Mn8 5.2974(4) .
Mn8 C86 1.995(2) .
Mn8 C86 1.995(2) 2_577
Mn8 C87 2.003(2) .
Mn8 C87 2.003(2) 2_577
Mn8 C85 2.017(2) .
Mn8 C85 2.017(2) 2_577
O51 C45 1.308(3) .
O52 C501 1.309(3) .
O61 C47 1.309(3) .
O62 C601 1.315(3) .
O71 C49 1.316(3) .
O72 C701 1.319(3) .
O805 C805 1.352(4) .
O805 H80O 0.820(18) .
O806 C806 1.407(4) .
O806 H81O 0.899(19) .
O807 C807 1.392(4) .
O807 H82O 0.804(19) .
N51 C51 1.298(3) .
N51 C53 1.478(3) .
N52 C57 1.284(3) .
N52 C54 1.506(3) .
N61 C61 1.301(3) .
N61 C63 1.473(3) .
N62 C67 1.289(3) .
N62 C64 1.502(3) .
N71 C71 1.300(3) .
N71 C73 1.476(3) .
N72 C77 1.288(3) .
N72 C74 1.500(3) .
N85 C85 1.149(3) .
N86 C86 1.155(3) .
N87 C87 1.154(3) .
C45 C46 1.417(3) .
C45 C50 1.422(3) .
C46 C47 1.431(3) .
C46 C51 1.461(3) .
C47 C48 1.419(3) .
C48 C49 1.419(3) .
C48 C61 1.462(3) .
C49 C50 1.413(3) .
C50 C71 1.464(3) .
C51 C52 1.510(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.534(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C56 1.526(3) .
C54 C55 1.527(3) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C502 1.447(3) .
C57 H57A 0.9500 .
C61 C62 1.509(3) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.530(3) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.523(3) .
C64 C66 1.526(4) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C602 1.439(3) .
C67 H67A 0.9500 .
C71 C72 1.510(3) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.528(3) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C76 1.526(3) .
C74 C75 1.531(3) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C702 1.437(3) .
C77 H77A 0.9500 .
C501 C502 1.418(3) .
C501 C506 1.433(3) .
C502 C503 1.408(3) .
C503 C504 1.374(3) .
C503 H50A 0.9500 .
C504 C505 1.407(3) .
C504 C520 1.535(3) .
C505 C506 1.382(3) .
C505 H50B 0.9500 .
C506 C510 1.534(3) .
C510 C512 1.534(4) .
C510 C511 1.537(3) .
C510 C513 1.539(4) .
C511 H51A 0.9800 .
C511 H51B 0.9800 .
C511 H51C 0.9800 .
C512 H51D 0.9800 .
C512 H51E 0.9800 .
C512 H51F 0.9800 .
C513 H51G 0.9800 .
C513 H51H 0.9800 .
C513 H51I 0.9800 .
C520 C521 1.524(4) .
C520 C522 1.531(4) .
C520 C523 1.534(4) .
C521 H52D 0.9800 .
C521 H52E 0.9800 .
C521 H52F 0.9800 .
C522 H52G 0.9800 .
C522 H52H 0.9800 .
C522 H52I 0.9800 .
C523 H52J 0.9800 .
C523 H52K 0.9800 .
C523 H52L 0.9800 .
C601 C602 1.416(3) .
C601 C606 1.423(3) .
C602 C603 1.411(3) .
C603 C604 1.377(4) .
C603 H60A 0.9500 .
C604 C605 1.405(4) .
C604 C620 1.538(3) .
C605 C606 1.378(3) .
C605 H60B 0.9500 .
C606 C610 1.539(3) .
C610 C613 1.532(4) .
C610 C612 1.534(4) .
C610 C611 1.544(4) .
C611 H61A 0.9800 .
C611 H61B 0.9800 .
C611 H61C 0.9800 .
C612 H61D 0.9800 .
C612 H61E 0.9800 .
C612 H61F 0.9800 .
C613 H61G 0.9800 .
C613 H61H 0.9800 .
C613 H61I 0.9800 .
C620 C622 1.522(4) .
C620 C621 1.524(4) .
C620 C623 1.527(4) .
C621 H62D 0.9800 .
C621 H62E 0.9800 .
C621 H62F 0.9800 .
C622 H62G 0.9800 .
C622 H62H 0.9800 .
C622 H62I 0.9800 .
C623 H62J 0.9800 .
C623 H62K 0.9800 .
C623 H62L 0.9800 .
C701 C702 1.413(3) .
C701 C706 1.426(3) .
C702 C703 1.414(3) .
C703 C704 1.372(3) .
C703 H70A 0.9500 .
C704 C705 1.408(3) .
C704 C720 1.536(3) .
C705 C706 1.387(3) .
C705 H70B 0.9500 .
C706 C710 1.538(3) .
C710 C713 1.528(3) .
C710 C712 1.533(3) .
C710 C711 1.545(3) .
C711 H71A 0.9800 .
C711 H71B 0.9800 .
C711 H71C 0.9800 .
C712 H71D 0.9800 .
C712 H71E 0.9800 .
C712 H71F 0.9800 .
C713 H71G 0.9800 .
C713 H71H 0.9800 .
C713 H71I 0.9800 .
C720 C723 1.533(4) .
C720 C721 1.535(4) .
C720 C722 1.535(4) .
C721 H72D 0.9800 .
C721 H72E 0.9800 .
C721 H72F 0.9800 .
C722 H72G 0.9800 .
C722 H72H 0.9800 .
C722 H72I 0.9800 .
C723 H72J 0.9800 .
C723 H72K 0.9800 .
C723 H72L 0.9800 .
C805 H80A 0.9800 .
C805 H80B 0.9800 .
C805 H80C 0.9800 .
C806 H80D 0.9800 .
C806 H80E 0.9800 .
C806 H80F 0.9800 .
C807 H80G 0.9800 .
C807 H80H 0.9800 .
C807 H80I 0.9800 .
B1 C901 1.646(4) .
B1 C919 1.647(4) .
B1 C913 1.649(4) .
B1 C907 1.665(4) .
C901 C902 1.402(4) .
C901 C906 1.403(4) .
C902 C903 1.391(4) .
C902 H90A 0.9500 .
C903 C904 1.376(5) .
C903 H90B 0.9500 .
C904 C905 1.381(5) .
C904 H90C 0.9500 .
C905 C906 1.391(5) .
C905 H90D 0.9500 .
C906 H90E 0.9500 .
C907 C912 1.386(4) .
C907 C908 1.402(4) .
C908 C909 1.380(4) .
C908 H90F 0.9500 .
C909 C910 1.382(5) .
C909 H90G 0.9500 .
C910 C911 1.368(5) .
C910 H91A 0.9500 .
C911 C912 1.402(4) .
C911 H91B 0.9500 .
C912 H91C 0.9500 .
C913 C918 1.398(4) .
C913 C914 1.398(4) .
C914 C915 1.399(4) .
C914 H91D 0.9500 .
C915 C916 1.377(5) .
C915 H91E 0.9500 .
C916 C917 1.366(5) .
C916 H91F 0.9500 .
C917 C918 1.388(4) .
C917 H91G 0.9500 .
C918 H91H 0.9500 .
C919 C920 1.396(4) .
C919 C924 1.405(4) .
C920 C921 1.389(4) .
C920 H92A 0.9500 .
C921 C922 1.384(5) .
C921 H92B 0.9500 .
C922 C923 1.376(5) .
C922 H92C 0.9500 .
C923 C924 1.379(4) .
C923 H92D 0.9500 .
C924 H92E 0.9500 .
B2 C925 1.641(4) .
B2 C937 1.649(4) .
B2 C931 1.653(4) .
B2 C943 1.657(4) .
C925 C926 1.390(4) .
C925 C930 1.397(4) .
C926 C927 1.402(5) .
C926 H92F 0.9500 .
C927 C928 1.362(6) .
C927 H92G 0.9500 .
C928 C929 1.364(6) .
C928 H92H 0.9500 .
C929 C930 1.388(4) .
C929 H92I 0.9500 .
C930 H93A 0.9500 .
C931 C932 1.400(4) .
C931 C936 1.407(4) .
C932 C933 1.391(4) .
C932 H93B 0.9500 .
C933 C934 1.378(5) .
C933 H93C 0.9500 .
C934 C935 1.375(5) .
C934 H93D 0.9500 .
C935 C936 1.382(4) .
C935 H93E 0.9500 .
C936 H93F 0.9500 .
C937 C938 1.389(4) .
C937 C942 1.398(4) .
C938 C939 1.384(4) .
C938 H93G 0.9500 .
C939 C940 1.377(5) .
C939 H93H 0.9500 .
C940 C941 1.368(5) .
C940 H94A 0.9500 .
C941 C942 1.387(5) .
C941 H94B 0.9500 .
C942 H94C 0.9500 .
C943 C944 1.395(3) .
C943 C948 1.403(4) .
C944 C945 1.392(3) .
C944 H94D 0.9500 .
C945 C946 1.363(4) .
C945 H94E 0.9500 .
C946 C947 1.383(4) .
C946 H94F 0.9500 .
C947 C948 1.391(4) .
C947 H94G 0.9500 .
C948 H94H 0.9500 .
B3 C955 1.644(4) .
B3 C961 1.645(4) .
B3 C949 1.645(4) .
B3 C967 1.649(4) .
C949 C954 1.402(4) .
C949 C950 1.407(4) .
C950 C951 1.388(4) .
C950 H95A 0.9500 .
C951 C952 1.385(5) .
C951 H95B 0.9500 .
C952 C953 1.384(5) .
C952 H95C 0.9500 .
C953 C954 1.390(4) .
C953 H95D 0.9500 .
C954 H95E 0.9500 .
C955 C960 1.391(4) .
C955 C956 1.407(4) .
C956 C957 1.375(4) .
C956 H95F 0.9500 .
C957 C958 1.374(5) .
C957 H95G 0.9500 .
C958 C959 1.382(5) .
C958 H95H 0.9500 .
C959 C960 1.387(4) .
C959 H95I 0.9500 .
C960 H96A 0.9500 .
C961 C966 1.400(4) .
C961 C962 1.402(4) .
C962 C963 1.391(4) .
C962 H96B 0.9500 .
C963 C964 1.384(5) .
C963 H96C 0.9500 .
C964 C965 1.370(5) .
C964 H96D 0.9500 .
C965 C966 1.385(4) .
C965 H96E 0.9500 .
C966 H96F 0.9500 .
C967 C972 1.399(4) .
C967 C968 1.402(4) .
C968 C969 1.397(4) .
C968 H96G 0.9500 .
C969 C970 1.371(5) .
C969 H96H 0.9500 .
C970 C971 1.387(5) .
C970 H97A 0.9500 .
C971 C972 1.387(4) .
C971 H97B 0.9500 .
C972 H97C 0.9500 .
C1M O1M 1.394(5) .
C1BM O1M 1.640(13) .
O2M C2M 1.438(5) .
O3M C3MB 1.414(11) .
O3M C3M 1.489(13) .
O4M C4M 1.403(6) .
O4MB C4M 1.656(9) .
O5M C5M 1.633(9) .
O5MB C5M 1.545(10) .
