#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:59:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179946 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/41/7024193.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_7024193
loop_
_publ_author_name
'Glaser, Thorsten'
'Heidemeier, Maik'
'Theil, Hubert'
'Stammler, Anja'
'Bögge, Hartmut'
'Schnack, Jürgen'
_publ_section_title
;
 A Mn(III) triplesalen-based 1D pearl necklace: exchange interactions and
 zero-field splittings in a C3-symmetric Mn(III)6 complex.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              192
_journal_page_last               199
_journal_paper_doi               10.1039/b912593k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C146 H209 Mn6 N12 O20 , 2(C24 H20 B), 4(C4 H10 O) , CH4O , C2 H3 O2'
_chemical_formula_sum            'C213 H296 B2 Mn6 N12 O27'
_chemical_formula_weight         3807.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.0340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.5493(17)
_cell_length_b                   22.4228(10)
_cell_length_c                   30.9094(14)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.22
_cell_volume                     20886.7(17)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            82600
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.8672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Bruker AXS, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             8136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         22725
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0752P)²+37.2075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                14177
_reflns_number_total             22725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912593k.txt
_cod_data_source_block           gl1521
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7024193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.144568(15) -0.03298(2) 0.337077(17) 0.02710(12) Uani 1 1 d . . .
Mn2 Mn -0.028499(15) -0.00837(2) 0.083740(18) 0.02649(12) Uani 1 1 d . . .
Mn3 Mn 0.073662(15) 0.24698(2) 0.230476(17) 0.02783(12) Uani 1 1 d . . .
N11 N 0.17381(8) 0.04406(11) 0.34290(10) 0.0286(6) Uani 1 1 d . . .
N12 N 0.18694(9) -0.03596(11) 0.41136(10) 0.0300(6) Uani 1 1 d . . .
N21 N 0.02125(8) -0.06355(11) 0.12556(10) 0.0272(6) Uani 1 1 d . . .
N22 N -0.06263(8) -0.08303(11) 0.05496(10) 0.0310(6) Uani 1 1 d . . .
N31 N 0.04375(8) 0.22371(11) 0.15813(9) 0.0270(5) Uani 1 1 d . . .
N32 N 0.03947(9) 0.32158(12) 0.20167(10) 0.0343(6) Uani 1 1 d . . .
O11 O 0.11952(7) -0.02972(9) 0.26652(8) 0.0313(5) Uani 1 1 d . . .
O12 O 0.13797(8) -0.11648(9) 0.33553(8) 0.0349(5) Uani 1 1 d . . .
O21 O 0.01054(7) 0.05707(9) 0.11154(8) 0.0307(5) Uani 1 1 d . . .
O22 O -0.07732(7) 0.03864(9) 0.03776(8) 0.0352(5) Uani 1 1 d . . .
O31 O 0.11057(7) 0.17938(9) 0.24799(8) 0.0314(5) Uani 1 1 d . . .
O32 O 0.10734(7) 0.28069(10) 0.29555(8) 0.0371(5) Uani 1 1 d . . .
C1 C 0.10396(10) 0.01821(13) 0.23781(11) 0.0256(6) Uani 1 1 d . . .
C2 C 0.12061(10) 0.07587(13) 0.25740(11) 0.0268(6) Uani 1 1 d . . .
C3 C 0.09781(10) 0.12669(13) 0.22673(11) 0.0263(6) Uani 1 1 d . . .
C4 C 0.06258(9) 0.11980(13) 0.17549(11) 0.0248(6) Uani 1 1 d . . .
C5 C 0.04672(10) 0.06110(13) 0.15666(11) 0.0256(6) Uani 1 1 d . . .
C6 C 0.06966(10) 0.01019(13) 0.18633(11) 0.0259(6) Uani 1 1 d . . .
C11 C 0.16184(10) 0.08321(13) 0.30659(12) 0.0281(7) Uani 1 1 d . . .
C12 C 0.19312(11) 0.13290(15) 0.31394(13) 0.0394(8) Uani 1 1 d . . .
H12A H 0.1947 0.1615 0.3388 0.059 Uiso 1 1 calc R . .
H12B H 0.1824 0.1531 0.2813 0.059 Uiso 1 1 calc R . .
H12C H 0.2227 0.1165 0.3265 0.059 Uiso 1 1 calc R . .
C13 C 0.21713(10) 0.04744(15) 0.39122(12) 0.0351(8) Uani 1 1 d . . .
H13A H 0.2268 0.0895 0.3992 0.042 Uiso 1 1 calc R . .
H13B H 0.2396 0.0252 0.3881 0.042 Uiso 1 1 calc R . .
C14 C 0.21286(11) 0.02061(14) 0.43386(13) 0.0361(8) Uani 1 1 d . . .
C15 C 0.18620(13) 0.06118(16) 0.44722(15) 0.0474(9) Uani 1 1 d . . .
H15A H 0.1836 0.0427 0.4742 0.071 Uiso 1 1 calc R . .
H15B H 0.1565 0.0673 0.4169 0.071 Uiso 1 1 calc R . .
H15C H 0.2013 0.0997 0.4591 0.071 Uiso 1 1 calc R . .
C16 C 0.25883(12) 0.00944(17) 0.47992(13) 0.0476(9) Uani 1 1 d . . .
H16A H 0.2733 -0.0223 0.4721 0.071 Uiso 1 1 calc R . .
H16B H 0.2565 -0.0026 0.5089 0.071 Uiso 1 1 calc R . .
H16C H 0.2765 0.0460 0.4886 0.071 Uiso 1 1 calc R . .
C17 C 0.18999(10) -0.07980(14) 0.44035(12) 0.0314(7) Uani 1 1 d . . .
H17A H 0.2077 -0.0732 0.4761 0.038 Uiso 1 1 calc R . .
C21 C 0.06010(10) -0.04974(13) 0.16407(11) 0.0263(6) Uani 1 1 d . . .
C22 C 0.09765(11) -0.09410(15) 0.18250(13) 0.0350(7) Uani 1 1 d . . .
H22A H 0.0948 -0.1249 0.2031 0.053 Uiso 1 1 calc R . .
H22B H 0.1261 -0.0735 0.2033 0.053 Uiso 1 1 calc R . .
H22C H 0.0964 -0.1127 0.1531 0.053 Uiso 1 1 calc R . .
C23 C 0.01192(10) -0.12235(13) 0.10020(12) 0.0304(7) Uani 1 1 d . . .
H23A H 0.0316 -0.1529 0.1250 0.037 Uiso 1 1 calc R . .
H23B H 0.0176 -0.1208 0.0721 0.037 Uiso 1 1 calc R . .
C24 C -0.03653(11) -0.13877(14) 0.07897(14) 0.0371(8) Uani 1 1 d . . .
C25 C -0.04904(13) -0.18892(16) 0.04012(18) 0.0620(12) Uani 1 1 d . . .
H25A H -0.0788 -0.2035 0.0289 0.093 Uiso 1 1 calc R . .
H25B H -0.0277 -0.2216 0.0559 0.093 Uiso 1 1 calc R . .
H25C H -0.0486 -0.1737 0.0106 0.093 Uiso 1 1 calc R . .
C26 C -0.04310(13) -0.15673(19) 0.12200(17) 0.0585(12) Uani 1 1 d . . .
H26A H -0.0745 -0.1660 0.1079 0.088 Uiso 1 1 calc R . .
H26B H -0.0341 -0.1238 0.1464 0.088 Uiso 1 1 calc R . .
H26C H -0.0250 -0.1919 0.1394 0.088 Uiso 1 1 calc R . .
C27 C -0.10370(11) -0.08544(14) 0.01967(13) 0.0330(7) Uani 1 1 d . . .
H27A H -0.1169 -0.1239 0.0112 0.040 Uiso 1 1 calc R . .
C31 C 0.04349(10) 0.17070(13) 0.14098(11) 0.0260(6) Uani 1 1 d . . .
C32 C 0.02656(12) 0.16340(14) 0.08492(12) 0.0355(8) Uani 1 1 d . . .
H32A H -0.0060 0.1628 0.0653 0.053 Uiso 1 1 calc R . .
H32B H 0.0377 0.1259 0.0797 0.053 Uiso 1 1 calc R . .
H32C H 0.0369 0.1968 0.0735 0.053 Uiso 1 1 calc R . .
C33 C 0.02702(11) 0.27657(14) 0.12446(12) 0.0334(7) Uani 1 1 d . . .
H33A H 0.0042 0.2644 0.0893 0.040 Uiso 1 1 calc R . .
H33B H 0.0516 0.2961 0.1237 0.040 Uiso 1 1 calc R . .
C34 C 0.00691(12) 0.32002(16) 0.14487(13) 0.0418(9) Uani 1 1 d . . .
C35 C -0.03716(12) 0.2969(2) 0.13457(16) 0.0667(13) Uani 1 1 d . . .
H35A H -0.0485 0.3238 0.1500 0.100 Uiso 1 1 calc R . .
H35B H -0.0331 0.2570 0.1494 0.100 Uiso 1 1 calc R . .
H35C H -0.0584 0.2949 0.0977 0.100 Uiso 1 1 calc R . .
C36 C 0.00240(18) 0.38044(18) 0.12005(15) 0.0727(15) Uani 1 1 d . . .
H36A H 0.0320 0.3961 0.1313 0.109 Uiso 1 1 calc R . .
H36B H -0.0130 0.4082 0.1300 0.109 Uiso 1 1 calc R . .
H36C H -0.0147 0.3759 0.0829 0.109 Uiso 1 1 calc R . .
C37 C 0.04135(11) 0.36663(15) 0.22850(13) 0.0368(8) Uani 1 1 d . . .
H37A H 0.0205 0.3976 0.2108 0.044 Uiso 1 1 calc R . .
C101 C 0.14676(10) -0.15467(14) 0.37231(12) 0.0295(7) Uani 1 1 d . . .
C102 C 0.16957(10) -0.13695(14) 0.42413(12) 0.0299(7) Uani 1 1 d . . .
C103 C 0.17695(10) -0.17873(14) 0.46224(12) 0.0318(7) Uani 1 1 d . . .
H10A H 0.1919 -0.1660 0.4968 0.038 Uiso 1 1 calc R . .
C104 C 0.16332(11) -0.23668(14) 0.45105(12) 0.0324(7) Uani 1 1 d . . .
C105 C 0.14239(11) -0.25347(14) 0.39953(13) 0.0345(7) Uani 1 1 d . . .
H10B H 0.1333 -0.2939 0.3912 0.041 Uiso 1 1 calc R . .
C106 C 0.13396(11) -0.21554(14) 0.36000(12) 0.0336(7) Uani 1 1 d . . .
C110 C 0.11228(14) -0.23771(16) 0.30466(14) 0.0488(10) Uani 1 1 d . . .
C111 C 0.06877(15) -0.20400(19) 0.26969(15) 0.0611(12) Uani 1 1 d . . .
H11A H 0.0478 -0.2121 0.2804 0.092 Uiso 1 1 calc R . .
H11B H 0.0560 -0.2173 0.2344 0.092 Uiso 1 1 calc R . .
H11C H 0.0748 -0.1611 0.2720 0.092 Uiso 1 1 calc R . .
C112 C 0.14451(18) -0.2285(2) 0.28643(17) 0.0696(13) Uani 1 1 d . . .
H11D H 0.1721 -0.2502 0.3089 0.104 Uiso 1 1 calc R . .
H11E H 0.1510 -0.1859 0.2873 0.104 Uiso 1 1 calc R . .
H11F H 0.1310 -0.2434 0.2515 0.104 Uiso 1 1 calc R . .
C113 C 0.1016(2) -0.30481(18) 0.30020(17) 0.0789(16) Uani 1 1 d . . .
H11G H 0.0798 -0.3121 0.3098 0.118 Uiso 1 1 calc R . .
H11H H 0.1288 -0.3271 0.3230 0.118 Uiso 1 1 calc R . .
H11I H 0.0895 -0.3178 0.2649 0.118 Uiso 1 1 calc R . .
C120 C 0.17234(12) -0.28405(15) 0.49133(13) 0.0401(8) Uani 1 1 d . . .
C121 C 0.18905(18) -0.25639(19) 0.54338(15) 0.0675(13) Uani 1 1 d . . .
H12D H 0.1687 -0.2247 0.5401 0.101 Uiso 1 1 calc R . .
H12E H 0.2187 -0.2396 0.5568 0.101 Uiso 1 1 calc R . .
H12F H 0.1905 -0.2871 0.5668 0.101 Uiso 1 1 calc R . .
C122 C 0.20685(13) -0.32784(18) 0.49528(17) 0.0551(11) Uani 1 1 d . . .
H12G H 0.2347 -0.3066 0.5066 0.083 Uiso 1 1 calc R . .
H12H H 0.1960 -0.3459 0.4618 0.083 Uiso 1 1 calc R . .
H12I H 0.2120 -0.3592 0.5200 0.083 Uiso 1 1 calc R . .
C123 C 0.12971(14) -0.31985(17) 0.47586(16) 0.0518(10) Uani 1 1 d . . .
H12J H 0.1070 -0.2928 0.4732 0.078 Uiso 1 1 calc R . .
H12K H 0.1364 -0.3503 0.5017 0.078 Uiso 1 1 calc R . .
H12L H 0.1187 -0.3391 0.4428 0.078 Uiso 1 1 calc R . .
C201 C -0.11699(10) 0.02372(14) 0.00012(12) 0.0293(7) Uani 1 1 d . . .
C202 C -0.13208(10) -0.03606(14) -0.00858(12) 0.0311(7) Uani 1 1 d . . .
C204 C -0.20343(11) -0.00772(16) -0.08246(13) 0.0362(8) Uani 1 1 d . . .
C203 C -0.17506(11) -0.05018(15) -0.04946(13) 0.0357(8) Uani 1 1 d . . .
H20A H -0.1847 -0.0905 -0.0543 0.043 Uiso 1 1 calc R . .
C205 C -0.18730(11) 0.05122(16) -0.07339(13) 0.0374(8) Uani 1 1 d . . .
H20B H -0.2064 0.0812 -0.0962 0.045 Uiso 1 1 calc R . .
C206 C -0.14592(11) 0.06862(14) -0.03402(13) 0.0339(7) Uani 1 1 d . . .
C210 C -0.12998(12) 0.13347(15) -0.02839(14) 0.0432(9) Uani 1 1 d . . .
C211 C -0.11522(14) 0.15765(17) 0.02463(16) 0.0547(10) Uani 1 1 d . . .
H21A H -0.1407 0.1585 0.0289 0.082 Uiso 1 1 calc R . .
H21B H -0.1035 0.1981 0.0282 0.082 Uiso 1 1 calc R . .
H21C H -0.0921 0.1318 0.0507 0.082 Uiso 1 1 calc R . .
C212 C -0.09071(14) 0.13633(18) -0.03614(16) 0.0550(11) Uani 1 1 d . . .
H21D H -0.1006 0.1239 -0.0710 0.083 Uiso 1 1 calc R . .
H21E H -0.0671 0.1096 -0.0117 0.083 Uiso 1 1 calc R . .
H21F H -0.0794 0.1773 -0.0306 0.083 Uiso 1 1 calc R . .
C213 C -0.16643(16) 0.17425(19) -0.0688(2) 0.0825(17) Uani 1 1 d . . .
H21G H -0.1757 0.1597 -0.1029 0.124 Uiso 1 1 calc R . .
H21H H -0.1549 0.2150 -0.0645 0.124 Uiso 1 1 calc R . .
H21I H -0.1920 0.1741 -0.0647 0.124 Uiso 1 1 calc R . .
C220 C -0.24875(12) -0.02327(18) -0.12987(14) 0.0462(9) Uani 1 1 d . . .
C221 C -0.28335(14) 0.0239(2) -0.1385(2) 0.0792(16) Uani 1 1 d . . .
H22D H -0.2840 0.0283 -0.1074 0.119 Uiso 1 1 calc R . .
H22E H -0.3127 0.0113 -0.1666 0.119 Uiso 1 1 calc R . .
H22F H -0.2755 0.0621 -0.1471 0.119 Uiso 1 1 calc R . .
C222 C -0.24379(18) -0.0244(3) -0.17589(17) 0.097(2) Uani 1 1 d . . .
H22G H -0.2225 -0.0555 -0.1711 0.145 Uiso 1 1 calc R . .
H22H H -0.2331 0.0144 -0.1794 0.145 Uiso 1 1 calc R . .
H22I H -0.2726 -0.0330 -0.2068 0.145 Uiso 1 1 calc R . .
C223 C -0.26567(13) -0.08347(19) -0.12485(17) 0.0629(12) Uani 1 1 d . . .
H22J H -0.2462 -0.1150 -0.1239 0.094 Uiso 1 1 calc R . .
H22K H -0.2958 -0.0898 -0.1541 0.094 Uiso 1 1 calc R . .
H22L H -0.2659 -0.0844 -0.0933 0.094 Uiso 1 1 calc R . .
C301 C 0.10512(11) 0.33320(14) 0.31319(12) 0.0317(7) Uani 1 1 d . . .
C302 C 0.07167(11) 0.37510(14) 0.28233(12) 0.0331(7) Uani 1 1 d . . .
C303 C 0.06875(12) 0.42931(15) 0.30373(14) 0.0375(8) Uani 1 1 d . . .
H30A H 0.0458 0.4567 0.2827 0.045 Uiso 1 1 calc R . .
C304 C 0.09798(11) 0.44346(15) 0.35395(14) 0.0382(8) Uani 1 1 d . . .
C305 C 0.13222(11) 0.40237(15) 0.38243(13) 0.0390(8) Uani 1 1 d . . .
H30B H 0.1535 0.4123 0.4169 0.047 Uiso 1 1 calc R . .
C306 C 0.13765(11) 0.34849(14) 0.36446(12) 0.0335(7) Uani 1 1 d . . .
C310 C 0.17638(12) 0.30597(16) 0.39732(13) 0.0396(8) Uani 1 1 d . . .
C311 C 0.20966(14) 0.3332(2) 0.45007(15) 0.0634(12) Uani 1 1 d . . .
H31A H 0.2209 0.3711 0.4455 0.095 Uiso 1 1 calc R . .
H31B H 0.2345 0.3056 0.4695 0.095 Uiso 1 1 calc R . .
H31C H 0.1947 0.3403 0.4687 0.095 Uiso 1 1 calc R . .
C312 C 0.15867(14) 0.24688(17) 0.40554(16) 0.0547(10) Uani 1 1 d . . .
H31D H 0.1390 0.2276 0.3725 0.082 Uiso 1 1 calc R . .
H31E H 0.1421 0.2552 0.4220 0.082 Uiso 1 1 calc R . .
H31F H 0.1836 0.2204 0.4273 0.082 Uiso 1 1 calc R . .
C313 C 0.20236(12) 0.29366(17) 0.37149(15) 0.0464(9) Uani 1 1 d . . .
H31G H 0.1825 0.2762 0.3377 0.070 Uiso 1 1 calc R . .
H31H H 0.2266 0.2657 0.3924 0.070 Uiso 1 1 calc R . .
H31I H 0.2147 0.3311 0.3679 0.070 Uiso 1 1 calc R . .
C320 C 0.09552(13) 0.50262(18) 0.37732(16) 0.0520(10) Uani 1 1 d . . .
C321 C 0.05194(19) 0.5333(3) 0.3443(3) 0.126(3) Uani 1 1 d . . .
H32D H 0.0277 0.5057 0.3363 0.189 Uiso 1 1 calc R . .
H32E H 0.0494 0.5465 0.3126 0.189 Uiso 1 1 calc R . .
H32F H 0.0502 0.5680 0.3625 0.189 Uiso 1 1 calc R . .
C322 C 0.13272(18) 0.54298(19) 0.3839(2) 0.0764(15) Uani 1 1 d . . .
H32G H 0.1316 0.5811 0.3987 0.115 Uiso 1 1 calc R . .
H32H H 0.1291 0.5500 0.3506 0.115 Uiso 1 1 calc R . .
H32I H 0.1614 0.5237 0.4067 0.115 Uiso 1 1 calc R . .
C323 C 0.1028(2) 0.4918(2) 0.4305(2) 0.0862(17) Uani 1 1 d . . .
H32J H 0.0810 0.4628 0.4278 0.129 Uiso 1 1 calc R . .
H32K H 0.0992 0.5294 0.4441 0.129 Uiso 1 1 calc R . .
H32L H 0.1328 0.4763 0.4536 0.129 Uiso 1 1 calc R . .
O40 O -0.02504(9) 0.20852(15) 0.25968(10) 0.0653(9) Uani 1 1 d . . .
O41 O 0.04070(13) -0.00393(14) 0.35568(13) 0.0815(11) Uani 1 1 d . . .
O42 O 0.09332(9) -0.00534(15) 0.34177(14) 0.0817(11) Uani 1 1 d . . .
C40 C 0.0102(2) 0.1907(3) 0.2656(2) 0.0328(16) Uani 0.50 1 d P . .
C41 C 0.0379(4) 0.1431(5) 0.3051(4) 0.093(4) Uani 0.50 1 d P . .
C42 C 0.0522(4) 0.0885(4) 0.3318(4) 0.095(4) Uani 0.50 1 d P . .
C43 C 0.0650(2) 0.0225(3) 0.3439(2) 0.0308(14) Uani 0.50 1 d P . .
C44 C 0.0539(2) -0.0132(3) 0.3276(3) 0.0318(14) Uani 0.50 1 d P . .
C45 C 0.0254(3) -0.0331(4) 0.2715(3) 0.059(2) Uani 0.50 1 d P . .
O43 O -0.00855(10) -0.01904(11) 0.02650(10) 0.0512(7) Uani 1 1 d . . .
C46 C 0.0130(2) 0.0043(3) 0.0126(3) 0.0329(17) Uani 0.50 1 d P . .
C47 C 0.0614(2) 0.0127(3) 0.0570(3) 0.0425(17) Uani 0.50 1 d P . .
O44 O -0.08481(19) -0.0696(3) -0.0645(2) 0.0653(16) Uani 0.50 1 d P . .
C48 C -0.1078(3) -0.0253(4) -0.1035(3) 0.066(3) Uani 0.50 1 d P . .
O45 O 0.12881(9) 0.29359(12) 0.21493(11) 0.0559(7) Uani 1 1 d . . .
C49 C 0.1444(2) 0.3532(2) 0.2295(2) 0.0619(17) Uani 0.737(3) 1 d P . .
B1 B 0.1376(2) 0.5002(3) 0.1079(3) 0.0356(14) Uani 0.737(3) 1 d P A 1
C51 C 0.12648(16) 0.5218(2) 0.15081(19) 0.0378(11) Uani 0.737(3) 1 d P A 1
C52 C 0.14715(18) 0.5717(2) 0.1816(2) 0.0496(14) Uani 0.737(3) 1 d P A 1
H52A H 0.1668 0.5943 0.1761 0.060 Uiso 0.737(3) 1 calc PR A 1
C53 C 0.1401(2) 0.5897(3) 0.2200(2) 0.0607(17) Uani 0.737(3) 1 d P A 1
H53A H 0.1555 0.6232 0.2409 0.073 Uiso 0.737(3) 1 calc PR A 1
C54 C 0.1105(2) 0.5581(3) 0.2271(2) 0.0670(19) Uani 0.737(3) 1 d P A 1
H54A H 0.1052 0.5697 0.2530 0.080 Uiso 0.737(3) 1 calc PR A 1
C55 C 0.0898(3) 0.5123(4) 0.1984(4) 0.082(2) Uani 0.737(3) 1 d P A 1
H55A H 0.0694 0.4909 0.2035 0.098 Uiso 0.737(3) 1 calc PR A 1
C56 C 0.0972(2) 0.4935(3) 0.1596(3) 0.0678(19) Uani 0.737(3) 1 d P A 1
H56A H 0.0811 0.4602 0.1391 0.081 Uiso 0.737(3) 1 calc PR A 1
C57 C 0.1036(3) 0.4482(4) 0.0716(3) 0.0412(18) Uani 0.737(3) 1 d P A 1
C58 C 0.1085(3) 0.3895(4) 0.0873(3) 0.053(2) Uani 0.737(3) 1 d P A 1
H58A H 0.1333 0.3803 0.1202 0.064 Uiso 0.737(3) 1 calc PR A 1
C59 C 0.0807(4) 0.3427(5) 0.0594(5) 0.078(5) Uani 0.737(3) 1 d P A 1
H59A H 0.0875 0.3036 0.0733 0.094 Uiso 0.737(3) 1 calc PR A 1
C60 C 0.0453(3) 0.3514(5) 0.0141(5) 0.081(5) Uani 0.737(3) 1 d P A 1
H60A H 0.0259 0.3194 -0.0048 0.097 Uiso 0.737(3) 1 calc PR A 1
C61 C 0.0373(3) 0.4064(6) -0.0048(4) 0.087(5) Uani 0.737(3) 1 d P A 1
H61A H 0.0118 0.4137 -0.0377 0.104 Uiso 0.737(3) 1 calc PR A 1
C62 C 0.0666(2) 0.4558(3) 0.0239(4) 0.059(2) Uani 0.737(3) 1 d P A 1
H62A H 0.0599 0.4944 0.0091 0.070 Uiso 0.737(3) 1 calc PR A 1
C63 C 0.13387(18) 0.5591(2) 0.0748(2) 0.0388(12) Uani 0.737(3) 1 d P A 1
C64 C 0.09516(19) 0.5944(3) 0.0507(2) 0.0536(14) Uani 0.737(3) 1 d P A 1
H64A H 0.0709 0.5830 0.0537 0.064 Uiso 0.737(3) 1 calc PR A 1
C65 C 0.0910(2) 0.6448(3) 0.0228(2) 0.0670(18) Uani 0.737(3) 1 d P A 1
H65A H 0.0641 0.6670 0.0067 0.080 Uiso 0.737(3) 1 calc PR A 1
C66 C 0.1261(3) 0.6630(3) 0.0185(2) 0.072(2) Uani 0.737(3) 1 d P A 1
H66A H 0.1231 0.6968 -0.0017 0.086 Uiso 0.737(3) 1 calc PR A 1
C67 C 0.1645(3) 0.6323(4) 0.0430(4) 0.0698(18) Uani 0.737(3) 1 d P A 1
H67A H 0.1893 0.6458 0.0421 0.084 Uiso 0.737(3) 1 calc PR A 1
C68 C 0.16774(19) 0.5803(3) 0.0700(2) 0.0560(15) Uani 0.737(3) 1 d P A 1
H68A H 0.1948 0.5587 0.0858 0.067 Uiso 0.737(3) 1 calc PR A 1
C69 C 0.18846(17) 0.4724(2) 0.13684(19) 0.0343(11) Uani 0.737(3) 1 d P A 1
C70 C 0.2217(3) 0.4820(4) 0.1871(3) 0.064(3) Uani 0.737(3) 1 d P A 1
H70A H 0.2150 0.5063 0.2073 0.077 Uiso 0.737(3) 1 calc PR A 1
C71 C 0.2646(3) 0.4584(4) 0.2102(3) 0.071(3) Uani 0.737(3) 1 d P A 1
H71A H 0.2863 0.4680 0.2447 0.086 Uiso 0.737(3) 1 calc PR A 1
C72 C 0.2751(2) 0.4213(3) 0.1827(3) 0.0512(17) Uani 0.737(3) 1 d P A 1
H72A H 0.3036 0.4033 0.1982 0.061 Uiso 0.737(3) 1 calc PR A 1
C73 C 0.24364(19) 0.4107(3) 0.1324(2) 0.0426(13) Uani 0.737(3) 1 d P A 1
H73A H 0.2505 0.3856 0.1127 0.051 Uiso 0.737(3) 1 calc PR A 1
C74 C 0.20207(17) 0.4362(2) 0.1102(2) 0.0385(11) Uani 0.737(3) 1 d P A 1
H74A H 0.1814 0.4290 0.0750 0.046 Uiso 0.737(3) 1 calc PR A 1
B1B B 0.1502(8) 0.4824(10) 0.1203(9) 0.044(6) Uiso 0.263(3) 1 d P A 2
C51B C 0.1477(4) 0.4528(5) 0.2037(5) 0.061(4) Uiso 0.263(3) 1 d PG A 2
H51B H 0.1689 0.4228 0.2100 0.073 Uiso 0.263(3) 1 calc PR A 2
C52B C 0.1332(4) 0.4914(6) 0.1626(4) 0.051(4) Uiso 0.263(3) 1 d PG A 2
C53B C 0.1021(5) 0.5353(6) 0.1533(5) 0.086(6) Uiso 0.263(3) 1 d PG A 2
H53B H 0.0922 0.5618 0.1253 0.103 Uiso 0.263(3) 1 calc PR A 2
C54B C 0.0856(5) 0.5405(7) 0.1850(7) 0.127(14) Uiso 0.263(3) 1 d PG A 2
H54B H 0.0644 0.5705 0.1787 0.152 Uiso 0.263(3) 1 calc PR A 2
C55B C 0.1001(5) 0.5018(7) 0.2260(6) 0.092(8) Uiso 0.263(3) 1 d PG A 2
H55B H 0.0888 0.5054 0.2477 0.110 Uiso 0.263(3) 1 calc PR A 2
C56B C 0.1311(5) 0.4580(6) 0.2354(4) 0.079(6) Uiso 0.263(3) 1 d PG A 2
H56B H 0.1410 0.4315 0.2634 0.095 Uiso 0.263(3) 1 calc PR A 2
C57B C 0.1108(8) 0.4343(9) 0.0798(9) 0.048(9) Uiso 0.263(3) 1 d PG A 2
C58B C 0.1144(7) 0.3730(10) 0.0876(8) 0.046(7) Uiso 0.263(3) 1 d PG A 2
H58B H 0.1402 0.3566 0.1164 0.056 Uiso 0.263(3) 1 calc PR A 2
C59B C 0.0803(10) 0.3356(9) 0.0532(11) 0.085(17) Uiso 0.263(3) 1 d PG A 2
H59B H 0.0828 0.2937 0.0586 0.102 Uiso 0.263(3) 1 calc PR A 2
C60B C 0.0426(9) 0.3596(14) 0.0111(11) 0.14(3) Uiso 0.263(3) 1 d PG A 2
H60B H 0.0193 0.3341 -0.0124 0.172 Uiso 0.263(3) 1 calc PR A 2
C61B C 0.0390(8) 0.4209(15) 0.0032(9) 0.088(15) Uiso 0.263(3) 1 d PG A 2
H61B H 0.0132 0.4373 -0.0256 0.105 Uiso 0.263(3) 1 calc PR A 2
C62B C 0.0731(10) 0.4583(10) 0.0376(10) 0.14(2) Uiso 0.263(3) 1 d PG A 2
H62B H 0.0706 0.5002 0.0322 0.174 Uiso 0.263(3) 1 calc PR A 2
C63B C 0.1528(4) 0.5487(5) 0.0957(5) 0.053(5) Uiso 0.263(3) 1 d PG A 2
C64B C 0.1734(4) 0.5965(6) 0.1287(4) 0.073(5) Uiso 0.263(3) 1 d PG A 2
H64B H 0.1801 0.5945 0.1628 0.088 Uiso 0.263(3) 1 calc PR A 2
C65B C 0.1842(5) 0.6474(5) 0.1118(6) 0.096(7) Uiso 0.263(3) 1 d PG A 2
H65B H 0.1982 0.6801 0.1344 0.116 Uiso 0.263(3) 1 calc PR A 2
C66B C 0.1744(6) 0.6505(6) 0.0620(6) 0.104(14) Uiso 0.263(3) 1 d PG A 2
H66B H 0.1817 0.6852 0.0505 0.125 Uiso 0.263(3) 1 calc PR A 2
C67B C 0.1538(6) 0.6027(8) 0.0290(5) 0.101(10) Uiso 0.263(3) 1 d PG A 2
H67B H 0.1471 0.6048 -0.0051 0.121 Uiso 0.263(3) 1 calc PR A 2
C68B C 0.1430(5) 0.5518(6) 0.0459(5) 0.072(5) Uiso 0.263(3) 1 d PG A 2
H68B H 0.1290 0.5191 0.0233 0.087 Uiso 0.263(3) 1 calc PR A 2
C69B C 0.1996(4) 0.4526(6) 0.1472(5) 0.036(5) Uiso 0.263(3) 1 d PG A 2
C70B C 0.2316(5) 0.4715(7) 0.1960(5) 0.061(9) Uiso 0.263(3) 1 d PG A 2
H70B H 0.2242 0.4996 0.2133 0.073 Uiso 0.263(3) 1 calc PR A 2
C71B C 0.2746(5) 0.4494(8) 0.2195(4) 0.067(10) Uiso 0.263(3) 1 d PG A 2
H71B H 0.2966 0.4624 0.2529 0.080 Uiso 0.263(3) 1 calc PR A 2
C72B C 0.2856(3) 0.4084(7) 0.1943(5) 0.045(6) Uiso 0.263(3) 1 d PG A 2
H72B H 0.3150 0.3933 0.2103 0.055 Uiso 0.263(3) 1 calc PR A 2
C73B C 0.2535(4) 0.3894(5) 0.1455(5) 0.043(5) Uiso 0.263(3) 1 d PG A 2
H73B H 0.2610 0.3613 0.1282 0.052 Uiso 0.263(3) 1 calc PR A 2
C74B C 0.2105(4) 0.4115(5) 0.1219(4) 0.042(5) Uiso 0.263(3) 1 d PG A 2
H74B H 0.1886 0.3985 0.0886 0.050 Uiso 0.263(3) 1 calc PR A 2
C75 C 0.00858(19) 0.6686(3) 0.1421(3) 0.0961(19) Uani 1 1 d D . .
H75A H 0.0228 0.6289 0.1523 0.115 Uiso 1 1 calc R A 1
H75B H -0.0161 0.6655 0.1060 0.115 Uiso 1 1 calc R A 1
C76 C -0.0112(5) 0.6812(6) 0.1731(6) 0.296(8) Uani 1 1 d D A .
H76A H -0.0266 0.7197 0.1628 0.444 Uiso 1 1 calc R . .
H76B H 0.0124 0.6826 0.2093 0.444 Uiso 1 1 calc R . .
H76C H -0.0324 0.6497 0.1675 0.444 Uiso 1 1 calc R . .
O7 O 0.0407(3) 0.7096(3) 0.1442(3) 0.126(3) Uani 0.737(3) 1 d PD A 1
C77 C 0.0612(4) 0.7002(6) 0.1160(5) 0.180(7) Uani 0.737(3) 1 d PD A 1
H77A H 0.0393 0.7087 0.0796 0.216 Uiso 0.737(3) 1 calc PR A 1
H77B H 0.0696 0.6576 0.1188 0.216 Uiso 0.737(3) 1 calc PR A 1
C78 C 0.1020(5) 0.7380(4) 0.1333(5) 0.156(6) Uani 0.737(3) 1 d PD A 1
H78A H 0.1173 0.7241 0.1165 0.234 Uiso 0.737(3) 1 calc PR A 1
H78B H 0.1220 0.7347 0.1704 0.234 Uiso 0.737(3) 1 calc PR A 1
H78C H 0.0932 0.7798 0.1241 0.234 Uiso 0.737(3) 1 calc PR A 1
O7B O 0.0466(4) 0.6749(5) 0.1378(8) 0.100(6) Uani 0.263(3) 1 d PD A 2
C77B C 0.0459(4) 0.7345(5) 0.1214(5) 0.026(3) Uiso 0.263(3) 1 d PD A 2
H77C H 0.0610 0.7623 0.1506 0.032 Uiso 0.263(3) 1 calc PR A 2
H77D H 0.0152 0.7485 0.0975 0.032 Uiso 0.263(3) 1 calc PR A 2
C78B C 0.0711(5) 0.7283(13) 0.0949(7) 0.133(15) Uani 0.263(3) 1 d PD A 2
H78D H 0.0724 0.7670 0.0812 0.200 Uiso 0.263(3) 1 calc PR A 2
H78E H 0.0560 0.6994 0.0670 0.200 Uiso 0.263(3) 1 calc PR A 2
H78F H 0.1013 0.7143 0.1194 0.200 Uiso 0.263(3) 1 calc PR A 2
O8 O 0.20109(14) 0.2392(2) 0.21626(18) 0.1156(15) Uani 1 1 d D . .
C80 C 0.2413(3) 0.2721(6) 0.2342(5) 0.242(6) Uiso 1 1 d D . .
H80A H 0.2359 0.3051 0.2104 0.290 Uiso 1 1 calc R . .
H80B H 0.2642 0.2456 0.2357 0.290 Uiso 1 1 calc R . .
C81 C 0.2570(5) 0.2965(6) 0.2858(5) 0.271(7) Uiso 1 1 d D . .
H81A H 0.2850 0.3179 0.2985 0.406 Uiso 1 1 calc R . .
H81B H 0.2617 0.2637 0.3091 0.406 Uiso 1 1 calc R . .
H81C H 0.2348 0.3240 0.2839 0.406 Uiso 1 1 calc R . .
C82 C 0.1907(3) 0.2170(5) 0.1683(3) 0.180(4) Uani 1 1 d D . .
H82A H 0.2155 0.1924 0.1724 0.216 Uiso 1 1 calc R . .
H82B H 0.1859 0.2505 0.1450 0.216 Uiso 1 1 calc R . .
C83 C 0.1501(3) 0.1806(4) 0.1470(3) 0.147(3) Uani 1 1 d D . .
H83A H 0.1429 0.1637 0.1142 0.221 Uiso 1 1 calc R . .
H83B H 0.1255 0.2056 0.1419 0.221 Uiso 1 1 calc R . .
H83C H 0.1550 0.1482 0.1708 0.221 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
O11 Mn1 O12 91.91(9) . .
O11 Mn1 N12 163.37(10) . .
O12 Mn1 N12 90.21(10) . .
O11 Mn1 N11 88.52(10) . .
O12 Mn1 N11 157.52(10) . .
N12 Mn1 N11 83.29(10) . .
O11 Mn1 O42 100.60(13) . .
O12 Mn1 O42 101.75(12) . .
N12 Mn1 O42 95.10(13) . .
N11 Mn1 O42 100.26(12) . .
O11 Mn1 Mn3 65.23(6) . .
O12 Mn1 Mn3 151.76(7) . .
N12 Mn1 Mn3 116.53(8) . .
N11 Mn1 Mn3 44.80(7) . .
O42 Mn1 Mn3 68.75(12) . .
O11 Mn1 Mn2 25.02(7) . .
O12 Mn1 Mn2 91.51(7) . .
N12 Mn1 Mn2 171.29(8) . .
N11 Mn1 Mn2 98.15(7) . .
O42 Mn1 Mn2 76.19(11) . .
Mn3 Mn1 Mn2 60.675(7) . .
O22 Mn2 O21 93.98(9) . .
O22 Mn2 N21 173.62(10) . .
O21 Mn2 N21 90.12(10) . .
O22 Mn2 N22 91.97(10) . .
O21 Mn2 N22 172.12(10) . .
N21 Mn2 N22 83.52(10) . .
O22 Mn2 O41 95.82(12) . 2
O21 Mn2 O41 90.39(12) . 2
N21 Mn2 O41 89.03(12) . 2
N22 Mn2 O41 94.14(13) . 2
O22 Mn2 O43 90.85(10) . .
O21 Mn2 O43 88.76(10) . .
N21 Mn2 O43 84.34(10) . .
N22 Mn2 O43 86.00(10) . .
O41 Mn2 O43 173.32(12) 2 .
O22 Mn2 Mn1 143.82(7) . .
O21 Mn2 Mn1 63.30(6) . .
N21 Mn2 Mn1 42.56(7) . .
N22 Mn2 Mn1 113.83(8) . .
O41 Mn2 Mn1 59.11(11) 2 .
O43 Mn2 Mn1 114.78(8) . .
O22 Mn2 Mn3 89.13(7) . .
O21 Mn2 Mn3 20.76(7) . .
N21 Mn2 Mn3 96.40(7) . .
N22 Mn2 Mn3 164.92(8) . .
O41 Mn2 Mn3 70.80(10) 2 .
O43 Mn2 Mn3 109.03(7) . .
Mn1 Mn2 Mn3 59.378(7) . .
O32 Mn3 O31 93.74(9) . .
O32 Mn3 N31 168.61(10) . .
O31 Mn3 N31 89.27(10) . .
O32 Mn3 N32 91.85(10) . .
O31 Mn3 N32 167.30(11) . .
N31 Mn3 N32 83.13(11) . .
O32 Mn3 O40 96.73(11) . 2
O31 Mn3 O40 97.44(12) . 2
N31 Mn3 O40 93.77(11) . 2
N32 Mn3 O40 93.22(12) . 2
O32 Mn3 O45 85.25(10) . .
O31 Mn3 O45 83.88(9) . .
N31 Mn3 O45 84.15(10) . .
N32 Mn3 O45 85.23(11) . .
O40 Mn3 O45 177.53(10) 2 .
O32 Mn3 Mn1 89.47(7) . .
O31 Mn3 Mn1 27.31(7) . .
N31 Mn3 Mn1 98.12(7) . .
N32 Mn3 Mn1 164.37(8) . .
O40 Mn3 Mn1 71.16(9) 2 .
O45 Mn3 Mn1 110.40(7) . .
O32 Mn3 Mn2 147.48(7) . .
O31 Mn3 Mn2 64.64(6) . .
N31 Mn3 Mn2 42.79(7) . .
N32 Mn3 Mn2 114.56(8) . .
O40 Mn3 Mn2 64.71(9) 2 .
O45 Mn3 Mn2 114.21(7) . .
Mn1 Mn3 Mn2 59.947(7) . .
C11 N11 C13 121.7(3) . .
C11 N11 Mn1 126.4(2) . .
C13 N11 Mn1 110.76(19) . .
C17 N12 C14 120.9(3) . .
C17 N12 Mn1 124.3(2) . .
C14 N12 Mn1 114.37(19) . .
C21 N21 C23 122.0(3) . .
C21 N21 Mn2 126.9(2) . .
C23 N21 Mn2 109.88(19) . .
C27 N22 C24 121.0(3) . .
C27 N22 Mn2 124.7(2) . .
C24 N22 Mn2 114.33(19) . .
C31 N31 C33 122.2(3) . .
C31 N31 Mn3 126.0(2) . .
C33 N31 Mn3 111.10(19) . .
C37 N32 C34 121.0(3) . .
C37 N32 Mn3 124.4(2) . .
C34 N32 Mn3 114.4(2) . .
C1 O11 Mn1 126.08(19) . .
C101 O12 Mn1 130.74(19) . .
C5 O21 Mn2 127.65(19) . .
C201 O22 Mn2 131.1(2) . .
C3 O31 Mn3 125.28(19) . .
C301 O32 Mn3 131.4(2) . .
O11 C1 C6 117.3(3) . .
O11 C1 C2 121.8(3) . .
C6 C1 C2 120.9(3) . .
C1 C2 C3 118.9(3) . .
C1 C2 C11 120.7(3) . .
C3 C2 C11 120.3(3) . .
O31 C3 C4 121.7(3) . .
O31 C3 C2 117.6(3) . .
C4 C3 C2 120.7(3) . .
C3 C4 C5 118.8(3) . .
C3 C4 C31 121.7(3) . .
C5 C4 C31 119.5(3) . .
O21 C5 C6 122.5(3) . .
O21 C5 C4 116.8(3) . .
C6 C5 C4 120.7(3) . .
C1 C6 C5 118.8(3) . .
C1 C6 C21 119.5(3) . .
C5 C6 C21 121.6(3) . .
N11 C11 C2 120.7(3) . .
N11 C11 C12 119.4(3) . .
C2 C11 C12 119.7(3) . .
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 109.0(3) . .
N11 C13 H13A 109.9 . .
C14 C13 H13A 109.9 . .
N11 C13 H13B 109.9 . .
C14 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
N12 C14 C16 112.7(3) . .
N12 C14 C15 108.2(3) . .
C16 C14 C15 111.2(3) . .
N12 C14 C13 104.5(3) . .
C16 C14 C13 109.0(3) . .
C15 C14 C13 111.1(3) . .
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 126.7(3) . .
N12 C17 H17A 116.6 . .
C102 C17 H17A 116.6 . .
N21 C21 C6 121.3(3) . .
N21 C21 C22 119.1(3) . .
C6 C21 C22 119.2(3) . .
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 109.1(2) . .
N21 C23 H23A 109.9 . .
C24 C23 H23A 109.9 . .
N21 C23 H23B 109.9 . .
C24 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
N22 C24 C26 108.2(3) . .
N22 C24 C23 105.8(2) . .
C26 C24 C23 110.4(3) . .
N22 C24 C25 112.3(3) . .
C26 C24 C25 112.1(3) . .
C23 C24 C25 107.9(3) . .
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 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N22 C27 C202 126.9(3) . .
N22 C27 H27A 116.5 . .
C202 C27 H27A 116.5 . .
N31 C31 C4 121.1(3) . .
N31 C31 C32 118.6(3) . .
C4 C31 C32 120.1(3) . .
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 108.8(3) . .
N31 C33 H33A 109.9 . .
C34 C33 H33A 109.9 . .
N31 C33 H33B 109.9 . .
C34 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
N32 C34 C35 108.8(3) . .
N32 C34 C36 112.1(3) . .
C35 C34 C36 112.2(4) . .
N32 C34 C33 104.9(3) . .
C35 C34 C33 110.7(3) . .
C36 C34 C33 107.8(3) . .
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 126.9(3) . .
N32 C37 H37A 116.5 . .
C302 C37 H37A 116.5 . .
O12 C101 C102 121.6(3) . .
O12 C101 C106 119.6(3) . .
C102 C101 C106 118.8(3) . .
C101 C102 C103 119.9(3) . .
C101 C102 C17 122.0(3) . .
C103 C102 C17 117.8(3) . .
C104 C103 C102 122.3(3) . .
C104 C103 H10A 118.8 . .
C102 C103 H10A 118.8 . .
C103 C104 C105 116.4(3) . .
C103 C104 C120 124.0(3) . .
C105 C104 C120 119.4(3) . .
C106 C105 C104 124.9(3) . .
C106 C105 H10B 117.5 . .
C104 C105 H10B 117.5 . .
C105 C106 C101 117.6(3) . .
C105 C106 C110 121.9(3) . .
C101 C106 C110 120.5(3) . .
C112 C110 C111 110.1(3) . .
C112 C110 C106 109.5(3) . .
C111 C110 C106 110.3(3) . .
C112 C110 C113 107.1(4) . .
C111 C110 C113 108.1(4) . .
C106 C110 C113 111.7(3) . .
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 C122 109.4(3) . .
C121 C120 C104 111.8(3) . .
C122 C120 C104 108.9(3) . .
C121 C120 C123 107.9(3) . .
C122 C120 C123 107.7(3) . .
C104 C120 C123 111.0(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 C122 H12G 109.5 . .
C120 C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
C120 C122 H12I 109.5 . .
H12G C122 H12I 109.5 . .
H12H C122 H12I 109.5 . .
C120 C123 H12J 109.5 . .
C120 C123 H12K 109.5 . .
H12J C123 H12K 109.5 . .
C120 C123 H12L 109.5 . .
H12J C123 H12L 109.5 . .
H12K C123 H12L 109.5 . .
O22 C201 C202 122.1(3) . .
O22 C201 C206 119.4(3) . .
C202 C201 C206 118.4(3) . .
C203 C202 C201 120.3(3) . .
C203 C202 C27 116.7(3) . .
C201 C202 C27 122.7(3) . .
C203 C204 C205 116.3(3) . .
C203 C204 C220 122.6(3) . .
C205 C204 C220 120.9(3) . .
C204 C203 C202 122.2(3) . .
C204 C203 H20A 118.9 . .
C202 C203 H20A 118.9 . .
C206 C205 C204 125.0(3) . .
C206 C205 H20B 117.5 . .
C204 C205 H20B 117.5 . .
C205 C206 C201 117.8(3) . .
C205 C206 C210 121.7(3) . .
C201 C206 C210 120.4(3) . .
C211 C210 C213 108.8(3) . .
C211 C210 C206 110.7(3) . .
C213 C210 C206 111.7(3) . .
C211 C210 C212 109.1(3) . .
C213 C210 C212 107.0(4) . .
C206 C210 C212 109.4(3) . .
C210 C211 H21A 109.5 . .
C210 C211 H21B 109.5 . .
H21A C211 H21B 109.5 . .
C210 C211 H21C 109.5 . .
H21A C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
C210 C212 H21D 109.5 . .
C210 C212 H21E 109.5 . .
H21D C212 H21E 109.5 . .
C210 C212 H21F 109.5 . .
H21D C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
C210 C213 H21G 109.5 . .
C210 C213 H21H 109.5 . .
H21G C213 H21H 109.5 . .
C210 C213 H21I 109.5 . .
H21G C213 H21I 109.5 . .
H21H C213 H21I 109.5 . .
C223 C220 C222 109.2(4) . .
C223 C220 C221 107.8(3) . .
C222 C220 C221 109.2(4) . .
C223 C220 C204 112.1(3) . .
C222 C220 C204 108.2(3) . .
C221 C220 C204 110.4(3) . .
C220 C221 H22D 109.5 . .
C220 C221 H22E 109.5 . .
H22D C221 H22E 109.5 . .
C220 C221 H22F 109.5 . .
H22D C221 H22F 109.5 . .
H22E C221 H22F 109.5 . .
C220 C222 H22G 109.5 . .
C220 C222 H22H 109.5 . .
H22G C222 H22H 109.5 . .
C220 C222 H22I 109.5 . .
H22G C222 H22I 109.5 . .
H22H C222 H22I 109.5 . .
C220 C223 H22J 109.5 . .
C220 C223 H22K 109.5 . .
H22J C223 H22K 109.5 . .
C220 C223 H22L 109.5 . .
H22J C223 H22L 109.5 . .
H22K C223 H22L 109.5 . .
O32 C301 C302 121.9(3) . .
O32 C301 C306 119.0(3) . .
C302 C301 C306 119.1(3) . .
C303 C302 C301 120.0(3) . .
C303 C302 C37 117.3(3) . .
C301 C302 C37 122.6(3) . .
C304 C303 C302 121.9(3) . .
C304 C303 H30A 119.0 . .
C302 C303 H30A 119.0 . .
C303 C304 C305 116.3(3) . .
C303 C304 C320 122.3(3) . .
C305 C304 C320 121.3(3) . .
C306 C305 C304 125.5(3) . .
C306 C305 H30B 117.3 . .
C304 C305 H30B 117.3 . .
C305 C306 C301 117.0(3) . .
C305 C306 C310 122.9(3) . .
C301 C306 C310 120.1(3) . .
C313 C310 C306 110.2(3) . .
C313 C310 C311 106.6(3) . .
C306 C310 C311 111.6(3) . .
C313 C310 C312 110.0(3) . .
C306 C310 C312 109.9(3) . .
C311 C310 C312 108.5(3) . .
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 . .
C321 C320 C322 109.2(5) . .
C321 C320 C304 112.0(3) . .
C322 C320 C304 108.3(3) . .
C321 C320 C323 109.1(5) . .
C322 C320 C323 107.9(4) . .
C304 C320 C323 110.3(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 . .
C40 O40 C40 40.3(5) 2 .
C40 O40 Mn3 154.2(3) 2 2
C40 O40 Mn3 164.7(3) . 2
C44 O41 C43 43.8(4) . .
C44 O41 Mn2 164.1(4) . 2
C43 O41 Mn2 140.4(4) . 2
C43 O42 C44 43.8(4) . .
C43 O42 Mn1 167.2(5) . .
C44 O42 Mn1 146.3(4) . .
C40 C40 O40 70.6(9) 2 2
C40 C40 O40 69.1(9) 2 .
O40 C40 O40 123.4(6) 2 .
C40 C40 C41 135.5(5) 2 .
O40 C40 C41 115.2(8) 2 .
O40 C40 C41 121.4(8) . .
C42 C41 C40 162.5(10) . .
C41 C42 C43 161.4(11) . .
C44 C43 O42 69.4(7) . .
C44 C43 O41 65.5(6) . .
O42 C43 O41 119.5(7) . .
C44 C43 C42 136.3(9) . .
O42 C43 C42 128.9(8) . .
O41 C43 C42 111.6(7) . .
C43 C44 O41 70.7(7) . .
C43 C44 O42 66.8(6) . .
O41 C44 O42 121.3(7) . .
C43 C44 C45 135.1(8) . .
O41 C44 C45 125.9(7) . .
O42 C44 C45 112.8(6) . .
C44 C45 C45 136.6(9) . 2
C46 O43 C46 42.5(6) . 5
C46 O43 Mn2 141.1(4) . .
C46 O43 Mn2 148.5(4) 5 .
C46 C46 O43 68.9(9) 5 .
C46 C46 O43 68.6(10) 5 5
O43 C46 O43 137.5(6) . 5
C46 C46 C47 173.4(13) 5 .
O43 C46 C47 111.3(6) . .
O43 C46 C47 110.8(6) 5 .
O44 C47 C48 57.0(5) 5 5
O44 C47 C46 121.1(6) 5 .
C48 C47 C46 174.3(7) 5 .
C48 O44 C47 63.5(6) . 5
O44 C48 C47 59.5(5) . 5
C49 O45 Mn3 123.3(3) . .
C57 B1 C63 111.3(6) . .
C57 B1 C51 110.9(5) . .
C63 B1 C51 107.0(5) . .
C57 B1 C69 107.6(6) . .
C63 B1 C69 110.3(4) . .
C51 B1 C69 109.7(5) . .
C56 C51 C52 114.7(5) . .
C56 C51 B1 124.1(5) . .
C52 C51 B1 121.2(5) . .
C53 C52 C51 122.9(6) . .
C53 C52 H52A 118.5 . .
C51 C52 H52A 118.5 . .
C54 C53 C52 118.8(6) . .
C54 C53 H53A 120.6 . .
C52 C53 H53A 120.6 . .
C55 C54 C53 120.0(6) . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C54 C55 C56 121.4(7) . .
C54 C55 H55A 119.3 . .
C56 C55 H55A 119.3 . .
C51 C56 C55 122.2(6) . .
C51 C56 H56A 118.9 . .
C55 C56 H56A 118.9 . .
C62 C57 C58 111.5(6) . .
C62 C57 B1 126.3(8) . .
C58 C57 B1 122.1(7) . .
C57 C58 C59 126.0(7) . .
C57 C58 H58A 117.0 . .
C59 C58 H58A 117.0 . .
C60 C59 C58 121.2(9) . .
C60 C59 H59A 119.4 . .
C58 C59 H59A 119.4 . .
C59 C60 C61 117.9(8) . .
C59 C60 H60A 121.1 . .
C61 C60 H60A 121.1 . .
C60 C61 C62 121.5(8) . .
C60 C61 H61A 119.3 . .
C62 C61 H61A 119.3 . .
C57 C62 C61 122.0(7) . .
C57 C62 H62A 119.0 . .
C61 C62 H62A 119.0 . .
C68 C63 C64 114.5(5) . .
C68 C63 B1 124.3(5) . .
C64 C63 B1 121.2(5) . .
C65 C64 C63 122.8(6) . .
C65 C64 H64A 118.6 . .
C63 C64 H64A 118.6 . .
C64 C65 C66 119.8(6) . .
C64 C65 H65A 120.1 . .
C66 C65 H65A 120.1 . .
C67 C66 C65 119.3(6) . .
C67 C66 H66A 120.3 . .
C65 C66 H66A 120.3 . .
C66 C67 C68 120.1(7) . .
C66 C67 H67A 120.0 . .
C68 C67 H67A 120.0 . .
C63 C68 C67 123.4(6) . .
C63 C68 H68A 118.3 . .
C67 C68 H68A 118.3 . .
C70 C69 C74 113.1(5) . .
C70 C69 B1 125.9(5) . .
C74 C69 B1 121.0(4) . .
C69 C70 C71 124.5(6) . .
C69 C70 H70A 117.8 . .
C71 C70 H70A 117.8 . .
C72 C71 C70 119.4(7) . .
C72 C71 H71A 120.3 . .
C70 C71 H71A 120.3 . .
C73 C72 C71 118.7(7) . .
C73 C72 H72A 120.7 . .
C71 C72 H72A 120.7 . .
C72 C73 C74 120.4(5) . .
C72 C73 H73A 119.8 . .
C74 C73 H73A 119.8 . .
C73 C74 C69 123.8(5) . .
C73 C74 H74A 118.1 . .
C69 C74 H74A 118.1 . .
C69B B1B C57B 111.2(15) . .
C69B B1B C63B 106.8(14) . .
C57B B1B C63B 116.8(16) . .
C69B B1B C52B 112.2(14) . .
C57B B1B C52B 98.7(15) . .
C63B B1B C52B 111.2(14) . .
C52B C51B C56B 120.0 . .
C52B C51B H51B 120.0 . .
C56B C51B H51B 120.0 . .
C51B C52B C53B 120.0 . .
C51B C52B B1B 120.7(11) . .
C53B C52B B1B 119.2(11) . .
C54B C53B C52B 120.0 . .
C54B C53B H53B 120.0 . .
C52B C53B H53B 120.0 . .
C55B C54B C53B 120.0 . .
C55B C54B H54B 120.0 . .
C53B C54B H54B 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B H55B 120.0 . .
C56B C55B H55B 120.0 . .
C55B C56B C51B 120.0 . .
C55B C56B H56B 120.0 . .
C51B C56B H56B 120.0 . .
C58B C57B C62B 120.0 . .
C58B C57B B1B 122.7(17) . .
C62B C57B B1B 117.3(17) . .
C59B C58B C57B 120.0 . .
C59B C58B H58B 120.0 . .
C57B C58B H58B 120.0 . .
C58B C59B C60B 120.0 . .
C58B C59B H59B 120.0 . .
C60B C59B H59B 120.0 . .
C59B C60B C61B 120.0 . .
C59B C60B H60B 120.0 . .
C61B C60B H60B 120.0 . .
C60B C61B C62B 120.0 . .
C60B C61B H61B 120.0 . .
C62B C61B H61B 120.0 . .
C61B C62B C57B 120.0 . .
C61B C62B H62B 120.0 . .
C57B C62B H62B 120.0 . .
C64B C63B C68B 120.0 . .
C64B C63B B1B 118.7(11) . .
C68B C63B B1B 119.9(11) . .
C63B C64B C65B 120.0 . .
C63B C64B H64B 120.0 . .
C65B C64B H64B 120.0 . .
C66B C65B C64B 120.0 . .
C66B C65B H65B 120.0 . .
C64B C65B H65B 120.0 . .
C65B C66B C67B 120.0 . .
C65B C66B H66B 120.0 . .
C67B C66B H66B 120.0 . .
C68B C67B C66B 120.0 . .
C68B C67B H67B 120.0 . .
C66B C67B H67B 120.0 . .
C67B C68B C63B 120.0 . .
C67B C68B H68B 120.0 . .
C63B C68B H68B 120.0 . .
C70B C69B C74B 120.0 . .
C70B C69B B1B 117.9(11) . .
C74B C69B B1B 122.0(11) . .
C71B C70B C69B 120.0 . .
C71B C70B H70B 120.0 . .
C69B C70B H70B 120.0 . .
C70B C71B C72B 120.0 . .
C70B C71B H71B 120.0 . .
C72B C71B H71B 120.0 . .
C73B C72B C71B 120.0 . .
C73B C72B H72B 120.0 . .
C71B C72B H72B 120.0 . .
C74B C73B C72B 120.0 . .
C74B C73B H73B 120.0 . .
C72B C73B H73B 120.0 . .
C73B C74B C69B 120.0 . .
C73B C74B H74B 120.0 . .
C69B C74B H74B 120.0 . .
O7B C75 O7 34.7(5) . .
O7B C75 C76 146.4(12) . .
O7 C75 C76 118.9(8) . .
O7B C75 H75A 76.7 . .
O7 C75 H75A 107.6 . .
C76 C75 H75A 107.6 . .
O7B C75 H75B 102.5 . .
O7 C75 H75B 107.6 . .
C76 C75 H75B 107.6 . .
H75A C75 H75B 107.0 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C77 O7 C75 122.1(8) . .
O7 C77 C78 114.2(9) . .
O7 C77 H77A 108.7 . .
C78 C77 H77A 108.7 . .
O7 C77 H77B 108.7 . .
C78 C77 H77B 108.7 . .
H77A C77 H77B 107.6 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77B O7B C75 106.6(8) . .
O7B C77B C78B 101.7(12) . .
O7B C77B H77C 111.4 . .
C78B C77B H77C 111.4 . .
O7B C77B H77D 111.4 . .
C78B C77B H77D 111.4 . .
H77C C77B H77D 109.3 . .
C77B C78B H78D 109.5 . .
C77B C78B H78E 109.5 . .
H78D C78B H78E 109.5 . .
C77B C78B H78F 109.5 . .
H78D C78B H78F 109.5 . .
H78E C78B H78F 109.5 . .
C82 O8 C80 103.8(7) . .
O8 C80 C81 109.6(10) . .
O8 C80 H80A 109.7 . .
C81 C80 H80A 109.7 . .
O8 C80 H80B 109.7 . .
C81 C80 H80B 109.7 . .
H80A C80 H80B 108.2 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O8 C82 C83 108.2(6) . .
O8 C82 H82A 110.1 . .
C83 C82 H82A 110.1 . .
O8 C82 H82B 110.1 . .
C83 C82 H82B 110.1 . .
H82A C82 H82B 108.4 . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O11 1.869(2) .
Mn1 O12 1.884(2) .
Mn1 N12 1.969(3) .
Mn1 N11 1.974(2) .
Mn1 O42 2.001(3) .
Mn1 Mn3 6.9142(7) .
Mn1 Mn2 6.9545(7) .
Mn2 O22 1.878(2) .
Mn2 O21 1.885(2) .
Mn2 N21 1.976(3) .
Mn2 N22 1.980(3) .
Mn2 O41 2.137(3) 2
Mn2 O43 2.241(3) .
Mn2 Mn3 7.0051(7) .
Mn3 O32 1.870(2) .
Mn3 O31 1.886(2) .
Mn3 N31 1.970(2) .
Mn3 N32 1.980(3) .
Mn3 O40 2.093(3) 2
Mn3 O45 2.483(3) .
N11 C11 1.306(4) .
N11 C13 1.472(4) .
N12 C17 1.295(4) .
N12 C14 1.504(4) .
N21 C21 1.295(4) .
N21 C23 1.479(4) .
N22 C27 1.279(4) .
N22 C24 1.498(4) .
N31 C31 1.299(4) .
N31 C33 1.478(4) .
N32 C37 1.286(4) .
N32 C34 1.506(4) .
O11 C1 1.315(3) .
O12 C101 1.321(4) .
O21 C5 1.305(4) .
O22 C201 1.309(4) .
O31 C3 1.310(3) .
O32 C301 1.317(4) .
C1 C6 1.412(4) .
C1 C2 1.417(4) .
C2 C3 1.428(4) .
C2 C11 1.457(4) .
C3 C4 1.413(4) .
C4 C5 1.429(4) .
C4 C31 1.461(4) .
C5 C6 1.420(4) .
C6 C21 1.465(4) .
C11 C12 1.504(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.528(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C16 1.514(5) .
C14 C15 1.521(5) .
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 1.426(4) .
C17 H17A 0.9500 .
C21 C22 1.513(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.528(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C26 1.522(5) .
C24 C25 1.529(5) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C202 1.439(4) .
C27 H27A 0.9500 .
C31 C32 1.511(4) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.529(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.515(6) .
C34 C36 1.523(5) .
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 1.437(5) .
C37 H37A 0.9500 .
C101 C102 1.415(4) .
C101 C106 1.425(4) .
C102 C103 1.416(4) .
C103 C104 1.366(4) .
C103 H10A 0.9500 .
C104 C105 1.405(5) .
C104 C120 1.536(4) .
C105 C106 1.385(4) .
C105 H10B 0.9500 .
C106 C110 1.539(5) .
C110 C112 1.536(6) .
C110 C111 1.536(6) .
C110 C113 1.540(5) .
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 1.520(5) .
C120 C122 1.525(5) .
C120 C123 1.550(5) .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C122 H12G 0.9800 .
C122 H12H 0.9800 .
C122 H12I 0.9800 .
C123 H12J 0.9800 .
C123 H12K 0.9800 .
C123 H12L 0.9800 .
C201 C202 1.416(4) .
C201 C206 1.426(4) .
C202 C203 1.408(4) .
C204 C203 1.369(5) .
C204 C205 1.408(5) .
C204 C220 1.536(5) .
C203 H20A 0.9500 .
C205 C206 1.378(5) .
C205 H20B 0.9500 .
C206 C210 1.537(5) .
C210 C211 1.531(5) .
C210 C213 1.536(5) .
C210 C212 1.538(6) .
C211 H21A 0.9800 .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C213 H21G 0.9800 .
C213 H21H 0.9800 .
C213 H21I 0.9800 .
C220 C223 1.519(5) .
C220 C222 1.524(6) .
C220 C221 1.534(6) .
C221 H22D 0.9800 .
C221 H22E 0.9800 .
C221 H22F 0.9800 .
C222 H22G 0.9800 .
C222 H22H 0.9800 .
C222 H22I 0.9800 .
C223 H22J 0.9800 .
C223 H22K 0.9800 .
C223 H22L 0.9800 .
C301 C302 1.415(5) .
C301 C306 1.422(4) .
C302 C303 1.414(4) .
C303 C304 1.371(5) .
C303 H30A 0.9500 .
C304 C305 1.403(5) .
C304 C320 1.535(5) .
C305 C306 1.385(5) .
C305 H30B 0.9500 .
C306 C310 1.534(5) .
C310 C313 1.533(5) .
C310 C311 1.544(5) .
C310 C312 1.545(5) .
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 C321 1.496(6) .
C320 C322 1.524(6) .
C320 C323 1.543(6) .
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 .
O40 C40 1.220(8) 2
O40 C40 1.231(8) .
O40 Mn3 2.093(3) 2
O41 C44 1.205(7) .
O41 C43 1.250(7) .
O41 Mn2 2.137(3) 2
O42 C43 1.216(7) .
O42 C44 1.238(7) .
C40 C40 0.844(11) 2
C40 O40 1.220(8) 2
C40 C41 1.526(11) .
C41 C42 1.412(13) .
C42 C43 1.535(12) .
C43 C44 0.916(8) .
C44 C45 1.538(11) .
C45 C45 1.575(16) 2
O43 C46 1.179(8) .
O43 C46 1.181(8) 5
C46 C46 0.855(12) 5
C46 O43 1.182(8) 5
C46 C47 1.542(9) .
C47 O44 1.474(9) 5
C47 C48 1.532(12) 5
O44 C48 1.435(10) .
O44 C47 1.474(9) 5
C48 C47 1.532(12) 5
O45 C49 1.425(6) .
B1 C57 1.626(9) .
B1 C63 1.633(9) .
B1 C51 1.646(7) .
B1 C69 1.655(8) .
C51 C56 1.365(8) .
C51 C52 1.398(7) .
C52 C53 1.397(7) .
C52 H52A 0.9500 .
C53 C54 1.381(9) .
C53 H53A 0.9500 .
C54 C55 1.300(10) .
C54 H54A 0.9500 .
C55 C56 1.419(8) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 C62 1.369(12) .
C57 C58 1.382(11) .
C58 C59 1.385(11) .
C58 H58A 0.9500 .
C59 C60 1.310(12) .
C59 H59A 0.9500 .
C60 C61 1.329(16) .
C60 H60A 0.9500 .
C61 C62 1.455(12) .
C61 H61A 0.9500 .
C62 H62A 0.9500 .
C63 C68 1.374(7) .
C63 C64 1.410(7) .
C64 C65 1.382(8) .
C64 H64A 0.9500 .
C65 C66 1.384(10) .
C65 H65A 0.9500 .
C66 C67 1.347(10) .
C66 H66A 0.9500 .
C67 C68 1.401(9) .
C67 H67A 0.9500 .
C68 H68A 0.9500 .
C69 C70 1.381(8) .
C69 C74 1.411(7) .
C70 C71 1.400(12) .
C70 H70A 0.9500 .
C71 C72 1.377(8) .
C71 H71A 0.9500 .
C72 C73 1.370(8) .
C72 H72A 0.9500 .
C73 C74 1.381(7) .
C73 H73A 0.9500 .
C74 H74A 0.9500 .
B1B C69B 1.63(2) .
B1B C57B 1.68(3) .
B1B C63B 1.69(2) .
B1B C52B 1.72(2) .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C51B H51B 0.9500 .
C52B C53B 1.3900 .
C53B C54B 1.3900 .
C53B H53B 0.9500 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B H55B 0.9500 .
C56B H56B 0.9500 .
C57B C58B 1.3900 .
C57B C62B 1.3900 .
C58B C59B 1.3900 .
C58B H58B 0.9500 .
C59B C60B 1.3900 .
C59B H59B 0.9500 .
C60B C61B 1.3900 .
C60B H60B 0.9500 .
C61B C62B 1.3900 .
C61B H61B 0.9500 .
C62B H62B 0.9500 .
C63B C64B 1.3900 .
C63B C68B 1.3900 .
C64B C65B 1.3900 .
C64B H64B 0.9500 .
C65B C66B 1.3900 .
C65B H65B 0.9500 .
C66B C67B 1.3900 .
C66B H66B 0.9500 .
C67B C68B 1.3900 .
C67B H67B 0.9500 .
C68B H68B 0.9500 .
C69B C70B 1.3900 .
C69B C74B 1.3900 .
C70B C71B 1.3900 .
C70B H70B 0.9500 .
C71B C72B 1.3900 .
C71B H71B 0.9500 .
C72B C73B 1.3900 .
C72B H72B 0.9500 .
C73B C74B 1.3900 .
C73B H73B 0.9500 .
C74B H74B 0.9500 .
C75 O7B 1.434(5) .
C75 O7 1.439(5) .
C75 C76 1.485(5) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
O7 C77 1.417(5) .
C77 C78 1.513(5) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
O7B C77B 1.425(5) .
C77B C78B 1.506(5) .
C77B H77C 0.9900 .
C77B H77D 0.9900 .
C78B H78D 0.9800 .
C78B H78E 0.9800 .
C78B H78F 0.9800 .
O8 C82 1.415(4) .
O8 C80 1.432(5) .
C80 C81 1.487(5) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.475(5) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
