#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:32:58 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210881.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_7210881
loop_
_publ_author_name
'Wang, Lian-Cheng'
'Sun, Junliang'
'Huang, Zhi-Tang'
'Zheng, Qi-Yu'
_publ_section_title
;
 Stepwise tuning of the substituent groups from mother BTB ligands to two
 hexaphenylbenzene based ligands for construction of diverse coordination
 polymers
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8511
_journal_paper_doi               10.1039/c3ce40856f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C130 H152 Mn3 N4 O23'
_chemical_formula_weight         2303.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 115.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.199(4)
_cell_length_b                   17.4926(19)
_cell_length_c                   23.786(3)
_cell_measurement_reflns_used    20084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.82
_cell_volume                     12115(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26695
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.9112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         17843
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0722
_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)+(0.0847P)²+26.4748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                15880
_reflns_number_total             17843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40856f.txt
_cod_data_source_block           MnCc
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7210881
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'
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
Mn1 Mn 0.50725(3) 0.41639(4) 0.01962(4) 0.02405(18) Uani 1 1 d .
Mn2 Mn 0.44961(4) 0.42609(5) -0.34007(4) 0.0343(2) Uani 1 1 d .
Mn3 Mn 0.51312(3) 0.34512(5) -0.17101(4) 0.02621(18) Uani 1 1 d .
O23 O 0.08337(18) 0.8543(3) -0.3235(2) 0.0591(14) Uani 1 1 d .
O1 O 0.53524(18) 0.2465(3) -0.2055(2) 0.0441(11) Uani 1 1 d .
O2 O 0.10964(18) 0.9047(3) -0.2302(2) 0.0499(13) Uani 1 1 d .
O3 O 0.46534(15) 0.5490(2) -0.32732(18) 0.0308(9) Uani 1 1 d .
O4 O 0.50160(15) 0.5638(2) -0.22481(18) 0.0322(9) Uani 1 1 d D
O5 O 0.42939(18) 0.3094(3) -0.3413(2) 0.0484(13) Uani 1 1 d .
O6 O 0.44625(16) 0.3246(2) -0.2412(2) 0.0438(12) Uani 1 1 d .
O7 O 0.50473(15) 0.5475(2) 0.0243(2) 0.0314(9) Uani 1 1 d .
O8 O 0.53467(14) 0.4940(2) -0.03264(19) 0.0300(9) Uani 1 1 d .
O9 O 0.85594(17) 0.8988(3) -0.0849(2) 0.0535(14) Uani 1 1 d .
O10 O 0.88326(19) 0.8976(5) 0.0165(3) 0.100(3) Uani 1 1 d U
O11 O 0.53169(15) 0.3105(2) 0.0027(2) 0.0326(9) Uani 1 1 d .
O12 O 0.49386(15) 0.2994(2) -0.10150(19) 0.0335(9) Uani 1 1 d .
O13 O 0.57074(17) 0.4248(3) 0.1051(2) 0.0467(12) Uani 1 1 d .
O14 O 0.58058(18) 0.3658(3) -0.1005(3) 0.0588(15) Uani 1 1 d .
O15 O 0.3947(2) 0.4616(3) -0.3151(3) 0.0696(19) Uani 1 1 d .
O16 O 0.4042(2) 0.4516(5) -0.4291(3) 0.098(3) Uani 1 1 d .
O17 O 0.48808(15) 0.4551(2) -0.15229(18) 0.0323(9) Uani 1 1 d .
H17A H 0.4824 0.4859 -0.1822 0.048 Uiso 1 1 d RD
H17B H 0.5029 0.4666 -0.1147 0.048 Uiso 1 1 d R
O18 O 0.52585(15) 0.4185(2) -0.2405(2) 0.0318(9) Uani 1 1 d .
H18A H 0.5146 0.4604 -0.2384 0.048 Uiso 1 1 d RD
H18B H 0.5530 0.4121 -0.2356 0.048 Uiso 1 1 d R
O19 O 0.47008(15) 0.3853(2) 0.07018(19) 0.0353(10) Uani 1 1 d .
H19B H 0.4688 0.4055 0.1014 0.053 Uiso 1 1 d R
H19A H 0.4413 0.3882 0.0523 0.053 Uiso 1 1 d R
O20 O 0.44406(14) 0.4054(2) -0.0654(2) 0.0339(10) Uani 1 1 d .
H20B H 0.4427 0.4021 -0.1014 0.051 Uiso 1 1 d R
H20A H 0.4214 0.4049 -0.0567 0.051 Uiso 1 1 d R
O21 O 0.49719(16) 0.3973(3) -0.3750(2) 0.0407(11) Uani 1 1 d .
H21A H 0.5248 0.3835 -0.3583 0.061 Uiso 1 1 d R
H21B H 0.4994 0.4146 -0.4066 0.061 Uiso 1 1 d R
N1 N 0.5280(2) 0.1768(3) -0.2906(3) 0.0483(15) Uani 1 1 d .
N2 N 0.3560(2) 0.5083(3) -0.2636(3) 0.0487(15) Uani 1 1 d .
N2A N 0.6130(2) 0.4120(4) 0.2071(3) 0.0547(17) Uani 1 1 d .
N3A N 0.6268(2) 0.4546(5) -0.0344(4) 0.073(2) Uani 1 1 d .
C0AA C 0.4304(2) 0.2864(3) -0.2912(3) 0.0319(13) Uani 1 1 d .
C1 C 0.3144(2) 0.9836(3) -0.2811(3) 0.0251(11) Uani 1 1 d .
C2 C 0.2936(2) 0.9135(3) -0.2802(3) 0.0255(12) Uani 1 1 d .
C3 C 0.31529(18) 0.8447(3) -0.2823(2) 0.0209(10) Uani 1 1 d .
C4 C 0.35844(19) 0.8458(3) -0.2853(2) 0.0225(11) Uani 1 1 d .
C5 C 0.37905(19) 0.9166(3) -0.2865(2) 0.0213(11) Uani 1 1 d .
C6 C 0.35740(18) 0.9851(3) -0.2836(2) 0.0206(10) Uani 1 1 d .
C7 C 0.29146(19) 1.0581(3) -0.2808(3) 0.0249(11) Uani 1 1 d .
C8 C 0.2938(2) 1.0914(4) -0.2263(3) 0.0378(16) Uani 1 1 d .
H8 H 0.3073 1.0640 -0.1883 0.045 Uiso 1 1 calc R
C9 C 0.2764(3) 1.1645(4) -0.2272(3) 0.0394(16) Uani 1 1 d .
H9 H 0.2795 1.1866 -0.1891 0.047 Uiso 1 1 calc R
C10 C 0.2552(2) 1.2054(3) -0.2809(3) 0.0303(13) Uani 1 1 d .
C11 C 0.2516(2) 1.1702(3) -0.3353(3) 0.0420(16) Uani 1 1 d .
H11 H 0.2367 1.1964 -0.3738 0.050 Uiso 1 1 calc R
C12 C 0.2689(2) 1.0989(4) -0.3348(3) 0.0408(16) Uani 1 1 d .
H12 H 0.2652 1.0766 -0.3731 0.049 Uiso 1 1 calc R
C13 C 0.2399(2) 1.2888(3) -0.2808(3) 0.0378(15) Uani 1 1 d .
C14 C 0.2264(4) 1.3033(5) -0.2258(4) 0.073(3) Uani 1 1 d .
H14C H 0.2098 1.3519 -0.2325 0.109 Uiso 1 1 calc R
H14B H 0.2542 1.3055 -0.1867 0.109 Uiso 1 1 calc R
H14A H 0.2067 1.2616 -0.2240 0.109 Uiso 1 1 calc R
C15 C 0.2779(4) 1.3404(5) -0.2759(7) 0.115(5) Uani 1 1 d .
H15A H 0.3027 1.3374 -0.2338 0.173 Uiso 1 1 calc R
H15C H 0.2665 1.3930 -0.2845 0.173 Uiso 1 1 calc R
H15B H 0.2895 1.3248 -0.3060 0.173 Uiso 1 1 calc R
C17 C 0.1977(3) 1.3082(5) -0.3395(4) 0.066(3) Uani 1 1 d .
H17E H 0.1935 1.3637 -0.3427 0.099 Uiso 1 1 calc R
H17C H 0.1707 1.2841 -0.3381 0.099 Uiso 1 1 calc R
H17D H 0.2016 1.2892 -0.3757 0.099 Uiso 1 1 calc R
C18 C 0.24802(18) 0.9100(3) -0.2784(3) 0.0211(10) Uani 1 1 d .
C19 C 0.2085(2) 0.8960(4) -0.3327(3) 0.0431(16) Uani 1 1 d .
H19 H 0.2106 0.8929 -0.3712 0.052 Uiso 1 1 calc R
C20 C 0.1659(2) 0.8866(5) -0.3316(3) 0.0435(17) Uani 1 1 d .
H20 H 0.1399 0.8735 -0.3688 0.052 Uiso 1 1 calc R
C21 C 0.1613(2) 0.8960(4) -0.2774(3) 0.0321(13) Uani 1 1 d .
C22 C 0.2003(2) 0.9101(4) -0.2238(3) 0.0439(17) Uani 1 1 d .
H22 H 0.1980 0.9144 -0.1855 0.053 Uiso 1 1 calc R
C23 C 0.2427(2) 0.9181(4) -0.2245(3) 0.0386(15) Uani 1 1 d .
H23 H 0.2688 0.9295 -0.1868 0.046 Uiso 1 1 calc R
C24 C 0.1149(2) 0.8861(4) -0.2772(3) 0.0396(15) Uani 1 1 d .
C25 C 0.29122(17) 0.7715(3) -0.2826(2) 0.0219(11) Uani 1 1 d .
C26 C 0.2641(2) 0.7357(3) -0.3378(3) 0.0338(13) Uani 1 1 d .
H26 H 0.2665 0.7503 -0.3748 0.041 Uiso 1 1 calc R
C27 C 0.2336(2) 0.6794(4) -0.3405(3) 0.0366(14) Uani 1 1 d .
H27 H 0.2150 0.6568 -0.3796 0.044 Uiso 1 1 calc R
C28 C 0.2290(2) 0.6543(3) -0.2881(3) 0.0257(11) Uani 1 1 d .
C29 C 0.2578(3) 0.6875(4) -0.2331(3) 0.0410(16) Uani 1 1 d .
H29 H 0.2567 0.6702 -0.1959 0.049 Uiso 1 1 calc R
C30 C 0.2887(2) 0.7455(4) -0.2289(3) 0.0407(16) Uani 1 1 d .
H30 H 0.3079 0.7671 -0.1897 0.049 Uiso 1 1 calc R
C31 C 0.1910(2) 0.5986(3) -0.2918(3) 0.0339(14) Uani 1 1 d .
C32 C 0.1551(3) 0.6452(5) -0.2817(5) 0.076(3) Uani 1 1 d .
H32B H 0.1683 0.6654 -0.2392 0.115 Uiso 1 1 calc R
H32A H 0.1287 0.6126 -0.2881 0.115 Uiso 1 1 calc R
H32C H 0.1451 0.6877 -0.3114 0.115 Uiso 1 1 calc R
C33 C 0.1702(3) 0.5563(5) -0.3535(4) 0.067(3) Uani 1 1 d .
H33A H 0.1484 0.5180 -0.3525 0.101 Uiso 1 1 calc R
H33B H 0.1947 0.5309 -0.3607 0.101 Uiso 1 1 calc R
H33C H 0.1543 0.5928 -0.3872 0.101 Uiso 1 1 calc R
C34 C 0.2107(3) 0.5400(5) -0.2374(4) 0.061(2) Uani 1 1 d .
H34B H 0.2188 0.5665 -0.1978 0.092 Uiso 1 1 calc R
H34C H 0.2382 0.5158 -0.2373 0.092 Uiso 1 1 calc R
H34A H 0.1876 0.5007 -0.2429 0.092 Uiso 1 1 calc R
C35 C 0.38390(18) 0.7728(3) -0.2842(3) 0.0242(11) Uani 1 1 d .
C36 C 0.3794(2) 0.7356(4) -0.3385(3) 0.0352(14) Uani 1 1 d .
H36 H 0.3565 0.7522 -0.3775 0.042 Uiso 1 1 calc R
C37 C 0.4076(2) 0.6749(4) -0.3366(3) 0.0356(14) Uani 1 1 d .
H37 H 0.4046 0.6512 -0.3741 0.043 Uiso 1 1 calc R
C38 C 0.44019(18) 0.6490(3) -0.2800(2) 0.0240(11) Uani 1 1 d .
C39 C 0.4440(2) 0.6846(3) -0.2262(3) 0.0394(16) Uani 1 1 d .
H39 H 0.4662 0.6673 -0.1870 0.047 Uiso 1 1 calc R
C40 C 0.4159(3) 0.7449(4) -0.2290(3) 0.0426(17) Uani 1 1 d .
H40 H 0.4188 0.7680 -0.1914 0.051 Uiso 1 1 calc R
C41 C 0.47143(19) 0.5830(3) -0.2767(3) 0.0242(11) Uani 1 1 d .
C42 C 0.42511(19) 0.9167(3) -0.2881(3) 0.0247(12) Uani 1 1 d .
C43 C 0.4298(2) 0.8981(4) -0.3415(3) 0.0346(14) Uani 1 1 d .
H43 H 0.4033 0.8927 -0.3797 0.042 Uiso 1 1 calc R
C44 C 0.4733(2) 0.8872(4) -0.3397(3) 0.0415(16) Uani 1 1 d .
H44 H 0.4756 0.8740 -0.3771 0.050 Uiso 1 1 calc R
C45 C 0.5133(2) 0.8951(3) -0.2854(3) 0.0312(13) Uani 1 1 d .
C46 C 0.5083(2) 0.9182(4) -0.2334(3) 0.0357(14) Uani 1 1 d .
H46 H 0.5350 0.9271 -0.1960 0.043 Uiso 1 1 calc R
C47 C 0.4648(2) 0.9292(3) -0.2340(3) 0.0295(12) Uani 1 1 d .
H47 H 0.4625 0.9452 -0.1972 0.035 Uiso 1 1 calc R
C48 C 0.5660(3) 0.9156(5) -0.3370(4) 0.061(2) Uani 1 1 d .
H48C H 0.5963 0.9031 -0.3350 0.091 Uiso 1 1 calc R
H48B H 0.5637 0.9709 -0.3327 0.091 Uiso 1 1 calc R
H48A H 0.5421 0.8989 -0.3771 0.091 Uiso 1 1 calc R
C49 C 0.5623(4) 0.7881(5) -0.2926(6) 0.096(4) Uani 1 1 d .
H49A H 0.5606 0.7619 -0.2573 0.144 Uiso 1 1 calc R
H49C H 0.5914 0.7753 -0.2943 0.144 Uiso 1 1 calc R
H49B H 0.5366 0.7717 -0.3312 0.144 Uiso 1 1 calc R
C50 C 0.5597(2) 0.8749(4) -0.2849(3) 0.0413(16) Uani 1 1 d .
C51 C 0.5997(3) 0.9005(7) -0.2244(4) 0.077(3) Uani 1 1 d .
H51A H 0.5968 0.8765 -0.1890 0.116 Uiso 1 1 calc R
H51B H 0.5990 0.9562 -0.2207 0.116 Uiso 1 1 calc R
H51C H 0.6288 0.8851 -0.2249 0.116 Uiso 1 1 calc R
C52 C 0.37866(18) 1.0610(3) -0.2854(3) 0.0232(11) Uani 1 1 d .
C53 C 0.3955(2) 1.1076(3) -0.2329(3) 0.0295(12) Uani 1 1 d .
H53 H 0.3957 1.0895 -0.1951 0.035 Uiso 1 1 calc R
C54 C 0.41229(19) 1.1810(3) -0.2350(3) 0.0287(12) Uani 1 1 d .
H54 H 0.4233 1.2126 -0.1991 0.034 Uiso 1 1 calc R
C55 C 0.4128(2) 1.2071(3) -0.2895(3) 0.0284(12) Uani 1 1 d .
C56 C 0.3958(2) 1.1614(3) -0.3411(3) 0.0301(12) Uani 1 1 d .
H56 H 0.3954 1.1796 -0.3790 0.036 Uiso 1 1 calc R
C57 C 0.3792(2) 1.0890(3) -0.3387(3) 0.0274(12) Uani 1 1 d .
H57 H 0.3680 1.0580 -0.3750 0.033 Uiso 1 1 calc R
C58 C 0.60500(18) 0.8393(3) -0.0361(2) 0.0216(10) Uani 1 1 d .
C59 C 0.64800(18) 0.8390(3) -0.0398(2) 0.0208(10) Uani 1 1 d .
C60 C 0.67008(19) 0.9096(3) -0.0397(3) 0.0232(11) Uani 1 1 d .
C61 C 0.64992(19) 0.9791(3) -0.0381(2) 0.0229(11) Uani 1 1 d .
C62 C 0.60644(18) 0.9795(3) -0.0358(2) 0.0218(11) Uani 1 1 d .
C63 C 0.58459(18) 0.9100(3) -0.0349(2) 0.0218(11) Uani 1 1 d .
C64 C 0.58446(18) 0.7671(3) -0.0301(2) 0.0201(10) Uani 1 1 d .
C65 C 0.57122(18) 0.7104(3) -0.0770(2) 0.0238(11) Uani 1 1 d .
H65 H 0.5753 0.7192 -0.1136 0.029 Uiso 1 1 calc R
C66 C 0.55246(18) 0.6426(3) -0.0698(3) 0.0265(11) Uani 1 1 d .
H66 H 0.5447 0.6046 -0.1012 0.032 Uiso 1 1 calc R
C67 C 0.54458(17) 0.6284(3) -0.0176(2) 0.0212(10) Uani 1 1 d .
C68 C 0.55654(19) 0.6847(3) 0.0275(3) 0.0244(11) Uani 1 1 d .
H68 H 0.5510 0.6766 0.0632 0.029 Uiso 1 1 calc R
C69 C 0.57626(19) 0.7520(3) 0.0215(3) 0.0244(11) Uani 1 1 d .
H69 H 0.5845 0.7891 0.0536 0.029 Uiso 1 1 calc R
C70 C 0.52646(19) 0.5533(3) -0.0085(3) 0.0257(11) Uani 1 1 d .
C71 C 0.67188(18) 0.7672(3) -0.0416(2) 0.0206(10) Uani 1 1 d .
C72 C 0.68884(18) 0.7175(3) 0.0088(2) 0.0240(11) Uani 1 1 d .
H72 H 0.6799 0.7243 0.0417 0.029 Uiso 1 1 calc R
C73 C 0.7185(2) 0.6578(3) 0.0123(3) 0.0277(12) Uani 1 1 d .
H73 H 0.7297 0.6254 0.0477 0.033 Uiso 1 1 calc R
C74 C 0.73203(19) 0.6451(3) -0.0351(3) 0.0254(11) Uani 1 1 d .
C75 C 0.7128(2) 0.6923(3) -0.0873(3) 0.0290(12) Uani 1 1 d .
H75 H 0.7200 0.6834 -0.1216 0.035 Uiso 1 1 calc R
C76 C 0.68361(18) 0.7516(3) -0.0906(3) 0.0260(11) Uani 1 1 d .
H76 H 0.6712 0.7824 -0.1269 0.031 Uiso 1 1 calc R
C77 C 0.7680(2) 0.5867(4) -0.0311(3) 0.0358(14) Uani 1 1 d .
C78 C 0.7525(3) 0.5367(4) -0.0867(4) 0.0524(19) Uani 1 1 d .
H78A H 0.7257 0.5070 -0.0902 0.079 Uiso 1 1 calc R
H78C H 0.7774 0.5018 -0.0828 0.079 Uiso 1 1 calc R
H78B H 0.7443 0.5683 -0.1240 0.079 Uiso 1 1 calc R
C79 C 0.7822(3) 0.5351(4) 0.0273(3) 0.053(2) Uani 1 1 d .
H79A H 0.7549 0.5106 0.0274 0.080 Uiso 1 1 calc R
H79B H 0.7971 0.5663 0.0648 0.080 Uiso 1 1 calc R
H79C H 0.8036 0.4958 0.0265 0.080 Uiso 1 1 calc R
C80 C 0.8116(3) 0.6310(5) -0.0244(4) 0.059(2) Uani 1 1 d .
H80C H 0.8366 0.5948 -0.0171 0.088 Uiso 1 1 calc R
H80A H 0.8207 0.6665 0.0107 0.088 Uiso 1 1 calc R
H80B H 0.8050 0.6598 -0.0626 0.088 Uiso 1 1 calc R
C81 C 0.71692(19) 0.9083(3) -0.0399(3) 0.0233(11) Uani 1 1 d .
C82 C 0.75424(19) 0.8814(3) 0.0129(3) 0.0281(12) Uani 1 1 d .
H82 H 0.7500 0.8657 0.0484 0.034 Uiso 1 1 calc R
C83 C 0.7974(2) 0.8775(4) 0.0134(3) 0.0349(14) Uani 1 1 d .
H83 H 0.8228 0.8589 0.0492 0.042 Uiso 1 1 calc R
C84 C 0.8038(2) 0.9005(4) -0.0382(3) 0.0301(12) Uani 1 1 d .
C85 C 0.7668(2) 0.9266(4) -0.0906(3) 0.0312(13) Uani 1 1 d .
H85 H 0.7708 0.9409 -0.1265 0.037 Uiso 1 1 calc R
C86 C 0.72390(19) 0.9318(3) -0.0905(3) 0.0269(12) Uani 1 1 d .
H86 H 0.6989 0.9518 -0.1260 0.032 Uiso 1 1 calc R
C87 C 0.8514(2) 0.8958(5) -0.0360(3) 0.0421(16) Uani 1 1 d .
C88 C 0.67378(19) 1.0522(3) -0.0367(3) 0.0239(11) Uani 1 1 d .
C89 C 0.7145(2) 1.0717(3) 0.0133(3) 0.0307(13) Uani 1 1 d .
H89 H 0.7273 1.0374 0.0474 0.037 Uiso 1 1 calc R
C90 C 0.7369(2) 1.1396(3) 0.0150(3) 0.0306(12) Uani 1 1 d .
H90 H 0.7647 1.1510 0.0502 0.037 Uiso 1 1 calc R
C91 C 0.7194(2) 1.1920(3) -0.0344(3) 0.0336(13) Uani 1 1 d .
C92 C 0.6788(2) 1.1723(3) -0.0847(3) 0.0359(14) Uani 1 1 d .
H92 H 0.6663 1.2063 -0.1190 0.043 Uiso 1 1 calc R
C93 C 0.6557(2) 1.1041(3) -0.0865(3) 0.0301(13) Uani 1 1 d .
H93 H 0.6277 1.0927 -0.1215 0.036 Uiso 1 1 calc R
C94 C 0.7425(3) 1.2693(4) -0.0337(3) 0.0453(17) Uani 1 1 d .
C95 C 0.7868(3) 1.2802(4) 0.0254(3) 0.0502(19) Uani 1 1 d .
H95B H 0.8080 1.2383 0.0293 0.075 Uiso 1 1 calc R
H95A H 0.7797 1.2803 0.0616 0.075 Uiso 1 1 calc R
H95C H 0.8010 1.3289 0.0232 0.075 Uiso 1 1 calc R
C96 C 0.7541(3) 1.2723(6) -0.0889(4) 0.074(3) Uani 1 1 d .
H96B H 0.7745 1.2297 -0.0866 0.111 Uiso 1 1 calc R
H96C H 0.7694 1.3208 -0.0885 0.111 Uiso 1 1 calc R
H96A H 0.7258 1.2684 -0.1274 0.111 Uiso 1 1 calc R
C97 C 0.7082(3) 1.3333(4) -0.0379(5) 0.079(3) Uani 1 1 d .
H97C H 0.7221 1.3833 -0.0378 0.119 Uiso 1 1 calc R
H97A H 0.7007 1.3299 -0.0021 0.119 Uiso 1 1 calc R
H97B H 0.6801 1.3275 -0.0764 0.119 Uiso 1 1 calc R
C98 C 0.58386(18) 1.0548(3) -0.0378(2) 0.0216(10) Uani 1 1 d .
C99 C 0.60068(19) 1.1042(3) 0.0125(3) 0.0285(12) Uani 1 1 d .
H99 H 0.6265 1.0895 0.0493 0.034 Uiso 1 1 calc R
C100 C 0.5452(2) 1.0765(3) -0.0903(3) 0.0289(12) Uani 1 1 d .
H10 H 0.5322 1.0421 -0.1243 0.035 Uiso 1 1 calc R
C101 C 0.53914(18) 0.9112(3) -0.0326(2) 0.0213(11) Uani 1 1 d .
C102 C 0.5318(2) 0.9486(3) 0.0142(3) 0.0270(12) Uani 1 1 d .
H10A H 0.5566 0.9747 0.0461 0.032 Uiso 1 1 calc R
C103 C 0.4888(2) 0.9483(4) 0.0148(3) 0.0303(13) Uani 1 1 d .
H10B H 0.4846 0.9748 0.0468 0.036 Uiso 1 1 calc R
C104 C 0.45196(19) 0.9098(3) -0.0308(3) 0.0275(12) Uani 1 1 d .
C105 C 0.45927(19) 0.8740(4) -0.0773(3) 0.0309(13) Uani 1 1 d .
H10C H 0.4344 0.8484 -0.1094 0.037 Uiso 1 1 calc R
C106 C 0.50196(18) 0.8741(3) -0.0788(3) 0.0256(11) Uani 1 1 d .
H10D H 0.5058 0.8486 -0.1116 0.031 Uiso 1 1 calc R
C107 C 0.4047(2) 0.9068(5) -0.0311(3) 0.0482(18) Uani 1 1 d .
C108 C 0.4020(2) 0.9492(5) 0.0230(3) 0.053(2) Uani 1 1 d .
H10G H 0.4079 1.0037 0.0202 0.079 Uiso 1 1 calc R
H10F H 0.4250 0.9285 0.0622 0.079 Uiso 1 1 calc R
H10E H 0.3713 0.9427 0.0215 0.079 Uiso 1 1 calc R
C109 C 0.3685(3) 0.9384(7) -0.0916(4) 0.084(3) Uani 1 1 d .
H10J H 0.3763 0.9912 -0.0971 0.126 Uiso 1 1 calc R
H10H H 0.3385 0.9375 -0.0904 0.126 Uiso 1 1 calc R
H10I H 0.3674 0.9070 -0.1263 0.126 Uiso 1 1 calc R
C110 C 0.3936(3) 0.8218(6) -0.0248(5) 0.080(3) Uani 1 1 d .
H11A H 0.3634 0.8183 -0.0242 0.120 Uiso 1 1 calc R
H11C H 0.4170 0.8008 0.0140 0.120 Uiso 1 1 calc R
H11B H 0.3933 0.7927 -0.0601 0.120 Uiso 1 1 calc R
C111 C 0.5805(2) 0.1747(3) 0.0099(3) 0.0346(14) Uani 1 1 d .
H11D H 0.5923 0.2078 0.0449 0.042 Uiso 1 1 calc R
C112 C 0.5431(2) 0.1972(3) -0.0438(3) 0.0259(11) Uani 1 1 d .
C113 C 0.5252(2) 0.1473(3) -0.0939(3) 0.0300(12) Uani 1 1 d .
H11E H 0.4993 0.1618 -0.1307 0.036 Uiso 1 1 calc R
C114 C 0.5215(2) 0.2750(3) -0.0481(3) 0.0245(11) Uani 1 1 d .
C115 C 0.6155(3) 0.4114(5) 0.2700(4) 0.072(3) Uani 1 1 d .
H11H H 0.6358 0.4526 0.2944 0.108 Uiso 1 1 calc R
H11G H 0.6277 0.3621 0.2897 0.108 Uiso 1 1 calc R
H11F H 0.5847 0.4190 0.2679 0.108 Uiso 1 1 calc R
C116 C 0.6541(3) 0.3971(5) 0.1989(5) 0.071(3) Uani 1 1 d .
H11I H 0.6649 0.3451 0.2130 0.106 Uiso 1 1 calc R
H11K H 0.6779 0.4339 0.2234 0.106 Uiso 1 1 calc R
H11J H 0.6474 0.4022 0.1549 0.106 Uiso 1 1 calc R
C117 C 0.5747(3) 0.4243(4) 0.1598(3) 0.0476(18) Uani 1 1 d .
H11L H 0.5481 0.4334 0.1666 0.057 Uiso 1 1 calc R
C118 C 0.6316(5) 0.4982(8) -0.0870(7) 0.119(5) Uani 1 1 d .
H11O H 0.6558 0.5369 -0.0693 0.178 Uiso 1 1 calc R
H11M H 0.6025 0.5233 -0.1129 0.178 Uiso 1 1 calc R
H11N H 0.6398 0.4624 -0.1124 0.178 Uiso 1 1 calc R
C119 C 0.6472(3) 0.4939(6) 0.0235(4) 0.076(3) Uani 1 1 d .
H11Q H 0.6327 0.5441 0.0195 0.113 Uiso 1 1 calc R
H11R H 0.6801 0.5006 0.0355 0.113 Uiso 1 1 calc R
H11P H 0.6428 0.4641 0.0555 0.113 Uiso 1 1 calc R
C120 C 0.6010(3) 0.4016(6) -0.0537(6) 0.086(4) Uani 1 1 d .
H12A H 0.5947 0.3810 -0.0212 0.103 Uiso 1 1 calc R
C121 C 0.5240(3) 0.1781(5) -0.3513(4) 0.063(2) Uani 1 1 d .
H12D H 0.5339 0.2281 -0.3598 0.095 Uiso 1 1 calc R
H12B H 0.4919 0.1692 -0.3805 0.095 Uiso 1 1 calc R
H12C H 0.5434 0.1380 -0.3564 0.095 Uiso 1 1 calc R
C122 C 0.5186(3) 0.1050(4) -0.2677(4) 0.059(2) Uani 1 1 d .
H12E H 0.5192 0.1129 -0.2266 0.088 Uiso 1 1 calc R
H12G H 0.5421 0.0674 -0.2646 0.088 Uiso 1 1 calc R
H12F H 0.4883 0.0862 -0.2966 0.088 Uiso 1 1 calc R
C123 C 0.5349(2) 0.2406(4) -0.2583(3) 0.0412(15) Uani 1 1 d .
H12H H 0.5399 0.2859 -0.2765 0.049 Uiso 1 1 calc R
C124 C 0.3231(3) 0.5490(6) -0.3142(6) 0.091(4) Uani 1 1 d .
H12K H 0.3257 0.6037 -0.3045 0.137 Uiso 1 1 calc R
H12I H 0.2922 0.5312 -0.3221 0.137 Uiso 1 1 calc R
H12J H 0.3285 0.5403 -0.3513 0.137 Uiso 1 1 calc R
C125 C 0.3556(4) 0.5184(6) -0.2027(5) 0.088(3) Uani 1 1 d .
H12M H 0.3827 0.4936 -0.1707 0.132 Uiso 1 1 calc R
H12L H 0.3278 0.4953 -0.2031 0.132 Uiso 1 1 calc R
H12N H 0.3562 0.5731 -0.1934 0.132 Uiso 1 1 calc R
C126 C 0.3891(3) 0.4675(4) -0.2691(4) 0.0534(19) Uani 1 1 d .
H12O H 0.4099 0.4410 -0.2332 0.064 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O19 Mn1 O11 103.34(17) . .
O19 Mn1 O20 88.53(17) . .
O11 Mn1 O20 91.25(16) . .
O19 Mn1 O13 91.14(18) . .
O11 Mn1 O13 87.71(18) . .
O20 Mn1 O13 178.80(18) . .
O19 Mn1 O8 157.45(16) . .
O11 Mn1 O8 99.06(16) . .
O20 Mn1 O8 88.38(15) . .
O13 Mn1 O8 92.37(17) . .
O19 Mn1 O7 100.96(16) . .
O11 Mn1 O7 154.94(16) . .
O20 Mn1 O7 95.45(16) . .
O13 Mn1 O7 85.74(17) . .
O8 Mn1 O7 57.16(14) . .
O19 Mn1 C70 129.44(18) . .
O11 Mn1 C70 127.00(17) . .
O20 Mn1 C70 94.14(17) . .
O13 Mn1 C70 86.96(18) . .
O8 Mn1 C70 28.78(15) . .
O7 Mn1 C70 28.51(15) . .
O16 Mn2 O21 87.8(3) . .
O16 Mn2 O5 96.6(3) . .
O21 Mn2 O5 92.02(18) . .
O16 Mn2 O15 85.2(3) . .
O21 Mn2 O15 172.9(2) . .
O5 Mn2 O15 89.9(2) . .
O16 Mn2 O3 87.2(2) . .
O21 Mn2 O3 97.19(17) . .
O5 Mn2 O3 170.20(17) . .
O15 Mn2 O3 81.34(19) . .
O6 Mn3 O14 179.8(2) . .
O6 Mn3 O12 90.75(19) . .
O14 Mn3 O12 89.4(2) . .
O6 Mn3 O1 87.38(19) . .
O14 Mn3 O1 92.5(2) . .
O12 Mn3 O1 104.22(16) . .
O6 Mn3 O17 88.31(16) . .
O14 Mn3 O17 91.74(19) . .
O12 Mn3 O17 85.35(16) . .
O1 Mn3 O17 169.55(16) . .
O6 Mn3 O18 87.74(18) . .
O14 Mn3 O18 92.1(2) . .
O12 Mn3 O18 166.60(15) . .
O1 Mn3 O18 89.02(16) . .
O17 Mn3 O18 81.30(15) . .
C123 O1 Mn3 125.7(4) . .
C41 O3 Mn2 121.1(3) . .
C0AA O5 Mn2 114.3(4) . .
C0AA O6 Mn3 134.2(4) . .
C70 O7 Mn1 90.6(3) . .
C70 O8 Mn1 92.1(3) . .
C114 O11 Mn1 129.9(4) . .
C114 O12 Mn3 125.6(4) . .
C117 O13 Mn1 127.2(5) . .
C120 O14 Mn3 142.2(5) . .
C126 O15 Mn2 137.4(6) . .
Mn3 O17 H17A 110.5 . .
Mn3 O17 H17B 109.5 . .
H17A O17 H17B 124.4 . .
Mn3 O18 H18A 103.8 . .
Mn3 O18 H18B 109.1 . .
H18A O18 H18B 124.3 . .
Mn1 O19 H19B 130.7 . .
Mn1 O19 H19A 118.0 . .
H19B O19 H19A 87.9 . .
Mn1 O20 H20B 125.1 . .
Mn1 O20 H20A 109.7 . .
H20B O20 H20A 125.2 . .
Mn2 O21 H21A 133.4 . .
Mn2 O21 H21B 128.6 . .
H21A O21 H21B 92.9 . .
C123 N1 C121 120.5(7) . .
C123 N1 C122 121.7(7) . .
C121 N1 C122 117.4(7) . .
C126 N2 C124 121.7(8) . .
C126 N2 C125 120.4(7) . .
C124 N2 C125 117.6(8) . .
C117 N2A C116 120.4(7) . .
C117 N2A C115 120.7(8) . .
C116 N2A C115 118.8(7) . .
C120 N3A C119 134.7(11) . .
C120 N3A C118 111.5(10) . .
C119 N3A C118 112.6(9) . .
O5 C0AA O6 124.2(6) . .
O5 C0AA C55 117.9(5) . 1_545
O6 C0AA C55 117.9(6) . 1_545
C2 C1 C6 120.1(5) . .
C2 C1 C7 121.4(5) . .
C6 C1 C7 118.5(5) . .
C1 C2 C3 120.2(5) . .
C1 C2 C18 121.3(5) . .
C3 C2 C18 118.5(5) . .
C2 C3 C4 120.1(5) . .
C2 C3 C25 118.1(5) . .
C4 C3 C25 121.8(5) . .
C5 C4 C3 119.5(5) . .
C5 C4 C35 119.0(5) . .
C3 C4 C35 121.5(5) . .
C6 C5 C4 120.0(5) . .
C6 C5 C42 121.1(5) . .
C4 C5 C42 118.8(5) . .
C5 C6 C1 120.1(5) . .
C5 C6 C52 120.8(5) . .
C1 C6 C52 119.0(5) . .
C12 C7 C8 116.7(5) . .
C12 C7 C1 120.7(5) . .
C8 C7 C1 122.5(5) . .
C9 C8 C7 120.6(6) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C10 C9 C8 122.1(6) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C11 116.6(5) . .
C9 C10 C13 121.8(5) . .
C11 C10 C13 121.4(5) . .
C12 C11 C10 121.6(6) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C7 122.3(6) . .
C11 C12 H12 118.8 . .
C7 C12 H12 118.8 . .
C15 C13 C17 108.8(8) . .
C15 C13 C10 108.9(6) . .
C17 C13 C10 111.9(6) . .
C15 C13 C14 110.4(8) . .
C17 C13 C14 105.9(6) . .
C10 C13 C14 111.0(5) . .
C13 C14 H14C 109.5 . .
C13 C14 H14B 109.5 . .
H14C C14 H14B 109.5 . .
C13 C14 H14A 109.5 . .
H14C C14 H14A 109.5 . .
H14B C14 H14A 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
H15C C15 H15B 109.5 . .
C13 C17 H17E 109.5 . .
C13 C17 H17C 109.5 . .
H17E C17 H17C 109.5 . .
C13 C17 H17D 109.5 . .
H17E C17 H17D 109.5 . .
H17C C17 H17D 109.5 . .
C23 C18 C19 117.1(5) . .
C23 C18 C2 122.7(5) . .
C19 C18 C2 120.2(5) . .
C20 C19 C18 121.4(6) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C21 C20 C19 120.4(6) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 118.0(6) . .
C20 C21 C24 119.7(6) . .
C22 C21 C24 122.2(6) . .
C21 C22 C23 121.7(7) . .
C21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C18 C23 C22 121.2(6) . .
C18 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
O2 C24 O23 122.1(7) . .
O2 C24 C21 119.2(6) . .
O23 C24 C21 118.5(6) . .
C26 C25 C30 117.7(5) . .
C26 C25 C3 120.7(5) . .
C30 C25 C3 120.5(5) . .
C27 C26 C25 121.3(6) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 122.3(6) . .
C26 C27 H27 118.9 . .
C28 C27 H27 118.9 . .
C29 C28 C27 115.8(5) . .
C29 C28 C31 121.5(5) . .
C27 C28 C31 122.5(5) . .
C28 C29 C30 123.3(6) . .
C28 C29 H29 118.3 . .
C30 C29 H29 118.3 . .
C25 C30 C29 119.5(5) . .
C25 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C32 C31 C33 111.3(7) . .
C32 C31 C28 107.0(5) . .
C33 C31 C28 112.0(5) . .
C32 C31 C34 106.9(7) . .
C33 C31 C34 109.7(6) . .
C28 C31 C34 109.8(5) . .
C31 C32 H32B 109.5 . .
C31 C32 H32A 109.5 . .
H32B C32 H32A 109.5 . .
C31 C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C34 H34A 109.5 . .
H34B C34 H34A 109.5 . .
H34C C34 H34A 109.5 . .
C40 C35 C36 117.4(5) . .
C40 C35 C4 119.9(5) . .
C36 C35 C4 122.4(5) . .
C37 C36 C35 121.3(5) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C38 C37 C36 119.8(5) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C39 C38 C37 119.0(5) . .
C39 C38 C41 120.1(5) . .
C37 C38 C41 120.9(5) . .
C40 C39 C38 120.3(5) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C35 C40 C39 122.1(5) . .
C35 C40 H40 118.9 . .
C39 C40 H40 118.9 . .
O4 C41 O3 123.1(5) . .
O4 C41 C38 118.6(5) . .
O3 C41 C38 118.3(5) . .
C43 C42 C47 118.0(5) . .
C43 C42 C5 121.4(5) . .
C47 C42 C5 120.4(5) . .
C42 C43 C44 120.5(5) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C45 C44 C43 122.3(6) . .
C45 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
C46 C45 C44 116.7(6) . .
C46 C45 C50 123.3(6) . .
C44 C45 C50 120.0(6) . .
C45 C46 C47 122.0(6) . .
C45 C46 H46 119.0 . .
C47 C46 H46 119.0 . .
C42 C47 C46 120.3(5) . .
C42 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C50 C48 H48C 109.5 . .
C50 C48 H48B 109.5 . .
H48C C48 H48B 109.5 . .
C50 C48 H48A 109.5 . .
H48C C48 H48A 109.5 . .
H48B C48 H48A 109.5 . .
C50 C49 H49A 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
H49C C49 H49B 109.5 . .
C48 C50 C45 110.9(6) . .
C48 C50 C51 106.2(7) . .
C45 C50 C51 111.5(6) . .
C48 C50 C49 109.4(7) . .
C45 C50 C49 109.2(6) . .
C51 C50 C49 109.5(8) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C57 C52 C53 117.9(5) . .
C57 C52 C6 121.9(5) . .
C53 C52 C6 120.0(5) . .
C52 C53 C54 120.8(5) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C55 C54 C53 119.7(5) . .
C55 C54 H54 120.2 . .
C53 C54 H54 120.2 . .
C56 C55 C54 119.3(5) . .
C56 C55 C0AA 121.7(5) . 1_565
C54 C55 C0AA 119.0(5) . 1_565
C55 C56 C57 120.7(5) . .
C55 C56 H56 119.7 . .
C57 C56 H56 119.7 . .
C52 C57 C56 121.6(5) . .
C52 C57 H57 119.2 . .
C56 C57 H57 119.2 . .
C63 C58 C59 118.7(5) . .
C63 C58 C64 121.5(5) . .
C59 C58 C64 119.7(5) . .
C58 C59 C60 119.6(5) . .
C58 C59 C71 122.3(5) . .
C60 C59 C71 118.0(5) . .
C61 C60 C59 121.4(5) . .
C61 C60 C81 119.5(5) . .
C59 C60 C81 119.1(5) . .
C60 C61 C62 119.0(5) . .
C60 C61 C88 120.8(5) . .
C62 C61 C88 120.2(5) . .
C63 C62 C61 120.1(5) . .
C63 C62 C98 121.4(5) . .
C61 C62 C98 118.4(5) . .
C58 C63 C62 121.2(5) . .
C58 C63 C101 119.3(5) . .
C62 C63 C101 119.5(5) . .
C69 C64 C65 117.2(5) . .
C69 C64 C58 121.1(5) . .
C65 C64 C58 121.7(5) . .
C66 C65 C64 120.5(5) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C65 C66 C67 121.5(5) . .
C65 C66 H66 119.2 . .
C67 C66 H66 119.2 . .
C68 C67 C66 117.8(5) . .
C68 C67 C70 120.7(5) . .
C66 C67 C70 121.3(5) . .
C69 C68 C67 121.2(5) . .
C69 C68 H68 119.4 . .
C67 C68 H68 119.4 . .
C68 C69 C64 121.7(5) . .
C68 C69 H69 119.1 . .
C64 C69 H69 119.1 . .
O7 C70 O8 119.7(5) . .
O7 C70 C67 121.3(5) . .
O8 C70 C67 119.0(5) . .
O7 C70 Mn1 60.9(3) . .
O8 C70 Mn1 59.2(3) . .
C67 C70 Mn1 171.4(4) . .
C72 C71 C76 116.7(5) . .
C72 C71 C59 121.6(5) . .
C76 C71 C59 121.1(5) . .
C71 C72 C73 121.9(5) . .
C71 C72 H72 119.0 . .
C73 C72 H72 119.0 . .
C74 C73 C72 121.0(5) . .
C74 C73 H73 119.5 . .
C72 C73 H73 119.5 . .
C73 C74 C75 116.9(5) . .
C73 C74 C77 123.5(5) . .
C75 C74 C77 119.5(5) . .
C76 C75 C74 121.8(5) . .
C76 C75 H75 119.1 . .
C74 C75 H75 119.1 . .
C75 C76 C71 121.4(5) . .
C75 C76 H76 119.3 . .
C71 C76 H76 119.3 . .
C78 C77 C74 112.6(6) . .
C78 C77 C79 108.3(6) . .
C74 C77 C79 112.0(5) . .
C78 C77 C80 109.2(6) . .
C74 C77 C80 107.6(5) . .
C79 C77 C80 106.9(6) . .
C77 C78 H78A 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
H78C C78 H78B 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80C 109.5 . .
C77 C80 H80A 109.5 . .
H80C C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80C C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C86 C81 C82 119.2(5) . .
C86 C81 C60 122.3(5) . .
C82 C81 C60 118.5(5) . .
C83 C82 C81 119.8(5) . .
C83 C82 H82 120.1 . .
C81 C82 H82 120.1 . .
C84 C83 C82 120.2(6) . .
C84 C83 H83 119.9 . .
C82 C83 H83 119.9 . .
C85 C84 C83 120.0(6) . .
C85 C84 C87 121.1(6) . .
C83 C84 C87 118.9(5) . .
C84 C85 C86 119.7(5) . .
C84 C85 H85 120.2 . .
C86 C85 H85 120.2 . .
C81 C86 C85 121.1(5) . .
C81 C86 H86 119.5 . .
C85 C86 H86 119.5 . .
O9 C87 O10 124.9(6) . .
O9 C87 C84 119.5(6) . .
O10 C87 C84 115.2(6) . .
C89 C88 C93 117.6(5) . .
C89 C88 C61 121.6(5) . .
C93 C88 C61 120.8(5) . .
C90 C89 C88 122.0(5) . .
C90 C89 H89 119.0 . .
C88 C89 H89 119.0 . .
C89 C90 C91 121.1(6) . .
C89 C90 H90 119.4 . .
C91 C90 H90 119.4 . .
C92 C91 C90 117.0(5) . .
C92 C91 C94 120.1(6) . .
C90 C91 C94 122.9(6) . .
C91 C92 C93 122.2(6) . .
C91 C92 H92 118.9 . .
C93 C92 H92 118.9 . .
C92 C93 C88 120.1(5) . .
C92 C93 H93 120.0 . .
C88 C93 H93 120.0 . .
C96 C94 C95 108.5(6) . .
C96 C94 C91 108.6(6) . .
C95 C94 C91 112.1(6) . .
C96 C94 C97 110.7(8) . .
C95 C94 C97 109.2(6) . .
C91 C94 C97 107.8(6) . .
C94 C95 H95B 109.5 . .
C94 C95 H95A 109.5 . .
H95B C95 H95A 109.5 . .
C94 C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
C94 C96 H96B 109.5 . .
C94 C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C94 C96 H96A 109.5 . .
H96B C96 H96A 109.5 . .
H96C C96 H96A 109.5 . .
C94 C97 H97C 109.5 . .
C94 C97 H97A 109.5 . .
H97C C97 H97A 109.5 . .
C94 C97 H97B 109.5 . .
H97C C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C99 C98 C100 118.4(5) . .
C99 C98 C62 121.1(5) . .
C100 C98 C62 120.5(5) . .
C111 C99 C98 121.0(5) 1_565 .
C111 C99 H99 119.5 1_565 .
C98 C99 H99 119.5 . .
C113 C100 C98 121.1(5) 1_565 .
C113 C100 H10 119.4 1_565 .
C98 C100 H10 119.4 . .
C106 C101 C102 117.9(5) . .
C106 C101 C63 119.5(5) . .
C102 C101 C63 122.6(5) . .
C103 C102 C101 121.0(5) . .
C103 C102 H10A 119.5 . .
C101 C102 H10A 119.5 . .
C102 C103 C104 120.9(5) . .
C102 C103 H10B 119.5 . .
C104 C103 H10B 119.5 . .
C105 C104 C103 117.7(5) . .
C105 C104 C107 119.7(5) . .
C103 C104 C107 122.5(6) . .
C104 C105 C106 122.0(5) . .
C104 C105 H10C 119.0 . .
C106 C105 H10C 119.0 . .
C105 C106 C101 120.4(5) . .
C105 C106 H10D 119.8 . .
C101 C106 H10D 119.8 . .
C109 C107 C108 109.1(7) . .
C109 C107 C104 110.7(6) . .
C108 C107 C104 113.5(6) . .
C109 C107 C110 109.0(8) . .
C108 C107 C110 106.7(6) . .
C104 C107 C110 107.7(6) . .
C107 C108 H10G 109.5 . .
C107 C108 H10F 109.5 . .
H10G C108 H10F 109.5 . .
C107 C108 H10E 109.5 . .
H10G C108 H10E 109.5 . .
H10F C108 H10E 109.5 . .
C107 C109 H10J 109.5 . .
C107 C109 H10H 109.5 . .
H10J C109 H10H 109.5 . .
C107 C109 H10I 109.5 . .
H10J C109 H10I 109.5 . .
H10H C109 H10I 109.5 . .
C107 C110 H11A 109.5 . .
C107 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
C107 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
H11C C110 H11B 109.5 . .
C99 C111 C112 120.1(5) 1_545 .
C99 C111 H11D 119.9 1_545 .
C112 C111 H11D 119.9 . .
C111 C112 C113 119.4(5) . .
C111 C112 C114 120.8(5) . .
C113 C112 C114 119.8(5) . .
C100 C113 C112 119.9(5) 1_545 .
C100 C113 H11E 120.1 1_545 .
C112 C113 H11E 120.1 . .
O11 C114 O12 124.8(5) . .
O11 C114 C112 116.7(5) . .
O12 C114 C112 118.5(5) . .
N2A C115 H11H 109.5 . .
N2A C115 H11G 109.5 . .
H11H C115 H11G 109.5 . .
N2A C115 H11F 109.5 . .
H11H C115 H11F 109.5 . .
H11G C115 H11F 109.5 . .
N2A C116 H11I 109.5 . .
N2A C116 H11K 109.5 . .
H11I C116 H11K 109.5 . .
N2A C116 H11J 109.5 . .
H11I C116 H11J 109.5 . .
H11K C116 H11J 109.5 . .
O13 C117 N2A 123.0(8) . .
O13 C117 H11L 118.5 . .
N2A C117 H11L 118.5 . .
N3A C118 H11O 109.5 . .
N3A C118 H11M 109.5 . .
H11O C118 H11M 109.5 . .
N3A C118 H11N 109.5 . .
H11O C118 H11N 109.5 . .
H11M C118 H11N 109.5 . .
N3A C119 H11Q 109.5 . .
N3A C119 H11R 109.5 . .
H11Q C119 H11R 109.5 . .
N3A C119 H11P 109.5 . .
H11Q C119 H11P 109.5 . .
H11R C119 H11P 109.5 . .
O14 C120 N3A 141.0(13) . .
O14 C120 H12A 109.5 . .
N3A C120 H12A 109.5 . .
N1 C121 H12D 109.5 . .
N1 C121 H12B 109.5 . .
H12D C121 H12B 109.5 . .
N1 C121 H12C 109.5 . .
H12D C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
N1 C122 H12E 109.5 . .
N1 C122 H12G 109.5 . .
H12E C122 H12G 109.5 . .
N1 C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
H12G C122 H12F 109.5 . .
O1 C123 N1 125.4(7) . .
O1 C123 H12H 117.3 . .
N1 C123 H12H 117.3 . .
N2 C124 H12K 109.5 . .
N2 C124 H12I 109.5 . .
H12K C124 H12I 109.5 . .
N2 C124 H12J 109.5 . .
H12K C124 H12J 109.5 . .
H12I C124 H12J 109.5 . .
N2 C125 H12M 109.5 . .
N2 C125 H12L 109.5 . .
H12M C125 H12L 109.5 . .
N2 C125 H12N 109.5 . .
H12M C125 H12N 109.5 . .
H12L C125 H12N 109.5 . .
O15 C126 N2 125.4(8) . .
O15 C126 H12O 117.3 . .
N2 C126 H12O 117.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O19 2.098(4) .
Mn1 O11 2.118(4) .
Mn1 O20 2.181(4) .
Mn1 O13 2.188(5) .
Mn1 O8 2.259(4) .
Mn1 O7 2.299(4) .
Mn1 C70 2.630(5) .
Mn2 O16 2.044(6) .
Mn2 O21 2.093(4) .
Mn2 O5 2.138(4) .
Mn2 O15 2.181(5) .
Mn2 O3 2.200(4) .
Mn3 O6 2.117(4) .
Mn3 O14 2.134(5) .
Mn3 O12 2.152(4) .
Mn3 O1 2.158(4) .
Mn3 O17 2.204(4) .
Mn3 O18 2.264(4) .
O23 C24 1.264(8) .
O1 C123 1.253(8) .
O2 C24 1.244(8) .
O3 C41 1.282(6) .
O4 C41 1.247(7) .
O5 C0AA 1.247(8) .
O6 C0AA 1.266(7) .
O7 C70 1.255(7) .
O8 C70 1.267(7) .
O9 C87 1.234(8) .
O10 C87 1.234(8) .
O11 C114 1.272(7) .
O12 C114 1.273(7) .
O13 C117 1.252(8) .
O14 C120 1.198(10) .
O15 C126 1.188(9) .
O17 H17A 0.8476 .
O17 H17B 0.8384 .
O18 H18A 0.8295 .
O18 H18B 0.8399 .
O19 H19B 0.8399 .
O19 H19A 0.8401 .
O20 H20B 0.8400 .
O20 H20A 0.8398 .
O21 H21A 0.8399 .
O21 H21B 0.8396 .
N1 C123 1.319(9) .
N1 C121 1.396(9) .
N1 C122 1.450(9) .
N2 C126 1.334(9) .
N2 C124 1.412(10) .
N2 C125 1.464(11) .
N2A C117 1.283(9) .
N2A C116 1.442(11) .
N2A C115 1.462(11) .
N3A C120 1.198(11) .
N3A C119 1.424(10) .
N3A C118 1.530(15) .
C0AA C55 1.505(8) 1_545
C1 C2 1.400(8) .
C1 C6 1.411(7) .
C1 C7 1.501(7) .
C2 C3 1.402(7) .
C2 C18 1.489(7) .
C3 C4 1.422(7) .
C3 C25 1.496(7) .
C4 C5 1.410(7) .
C4 C35 1.512(7) .
C5 C6 1.404(7) .
C5 C42 1.499(8) .
C6 C52 1.502(7) .
C7 C12 1.375(8) .
C7 C8 1.393(8) .
C8 C9 1.391(8) .
C8 H8 0.9500 .
C9 C10 1.368(8) .
C9 H9 0.9500 .
C10 C11 1.393(8) .
C10 C13 1.540(8) .
C11 C12 1.364(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C15 1.484(12) .
C13 C17 1.513(10) .
C13 C14 1.565(10) .
C14 H14C 0.9800 .
C14 H14B 0.9800 .
C14 H14A 0.9800 .
C15 H15A 0.9800 .
C15 H15C 0.9800 .
C15 H15B 0.9800 .
C17 H17E 0.9800 .
C17 H17C 0.9800 .
C17 H17D 0.9800 .
C18 C23 1.373(8) .
C18 C19 1.394(8) .
C19 C20 1.392(9) .
C19 H19 0.9500 .
C20 C21 1.370(8) .
C20 H20 0.9500 .
C21 C22 1.377(9) .
C21 C24 1.506(9) .
C22 C23 1.379(9) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C25 C26 1.378(8) .
C25 C30 1.390(8) .
C26 C27 1.373(8) .
C26 H26 0.9500 .
C27 C28 1.389(8) .
C27 H27 0.9500 .
C28 C29 1.369(8) .
C28 C31 1.536(8) .
C29 C30 1.393(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.516(10) .
C31 C33 1.521(9) .
C31 C34 1.557(10) .
C32 H32B 0.9800 .
C32 H32A 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34 H34A 0.9800 .
C35 C40 1.368(8) .
C35 C36 1.397(8) .
C36 C37 1.386(8) .
C36 H36 0.9500 .
C37 C38 1.383(8) .
C37 H37 0.9500 .
C38 C39 1.382(7) .
C38 C41 1.511(7) .
C39 C40 1.372(8) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C42 C43 1.381(8) .
C42 C47 1.389(8) .
C43 C44 1.395(8) .
C43 H43 0.9500 .
C44 C45 1.388(9) .
C44 H44 0.9500 .
C45 C46 1.373(9) .
C45 C50 1.530(8) .
C46 C47 1.411(8) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C50 1.516(10) .
C48 H48C 0.9800 .
C48 H48B 0.9800 .
C48 H48A 0.9800 .
C49 C50 1.536(11) .
C49 H49A 0.9800 .
C49 H49C 0.9800 .
C49 H49B 0.9800 .
C50 C51 1.531(11) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C57 1.368(8) .
C52 C53 1.393(8) .
C53 C54 1.401(8) .
C53 H53 0.9500 .
C54 C55 1.381(8) .
C54 H54 0.9500 .
C55 C56 1.367(8) .
C55 C0AA 1.505(8) 1_565
C56 C57 1.386(7) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C63 1.406(7) .
C58 C59 1.424(7) .
C58 C64 1.461(7) .
C59 C60 1.425(7) .
C59 C71 1.482(7) .
C60 C61 1.387(7) .
C60 C81 1.511(8) .
C61 C62 1.424(7) .
C61 C88 1.484(7) .
C62 C63 1.410(7) .
C62 C98 1.495(7) .
C63 C101 1.488(7) .
C64 C69 1.388(7) .
C64 C65 1.415(7) .
C65 C66 1.373(8) .
C65 H65 0.9500 .
C66 C67 1.391(7) .
C66 H66 0.9500 .
C67 C68 1.385(7) .
C67 C70 1.490(7) .
C68 C69 1.373(8) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C71 C72 1.389(7) .
C71 C76 1.397(7) .
C72 C73 1.392(7) .
C72 H72 0.9500 .
C73 C74 1.390(8) .
C73 H73 0.9500 .
C74 C75 1.398(8) .
C74 C77 1.516(8) .
C75 C76 1.378(7) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.484(9) .
C77 C79 1.552(9) .
C77 C80 1.552(10) .
C78 H78A 0.9800 .
C78 H78C 0.9800 .
C78 H78B 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C81 C86 1.377(8) .
C81 C82 1.399(8) .
C82 C83 1.388(8) .
C82 H82 0.9500 .
C83 C84 1.386(8) .
C83 H83 0.9500 .
C84 C85 1.383(8) .
C84 C87 1.514(8) .
C85 C86 1.386(8) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C88 C89 1.384(8) .
C88 C93 1.407(8) .
C89 C90 1.382(8) .
C89 H89 0.9500 .
C90 C91 1.405(8) .
C90 H90 0.9500 .
C91 C92 1.387(9) .
C91 C94 1.541(8) .
C92 C93 1.397(8) .
C92 H92 0.9500 .
C93 H93 0.9500 .
C94 C96 1.510(11) .
C94 C95 1.527(10) .
C94 C97 1.547(12) .
C95 H95B 0.9800 .
C95 H95A 0.9800 .
C95 H95C 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C96 H96A 0.9800 .
C97 H97C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C98 C99 1.385(7) .
C98 C100 1.388(8) .
C99 C111 1.383(8) 1_565
C99 H99 0.9500 .
C100 C113 1.380(7) 1_565
C100 H10 0.9500 .
C101 C106 1.392(8) .
C101 C102 1.396(7) .
C102 C103 1.391(8) .
C102 H10A 0.9500 .
C103 C104 1.394(8) .
C103 H10B 0.9500 .
C104 C105 1.375(8) .
C104 C107 1.521(8) .
C105 C106 1.390(7) .
C105 H10C 0.9500 .
C106 H10D 0.9500 .
C107 C109 1.517(11) .
C107 C108 1.519(10) .
C107 C110 1.551(12) .
C108 H10G 0.9800 .
C108 H10F 0.9800 .
C108 H10E 0.9800 .
C109 H10J 0.9800 .
C109 H10H 0.9800 .
C109 H10I 0.9800 .
C110 H11A 0.9800 .
C110 H11C 0.9800 .
C110 H11B 0.9800 .
C111 C99 1.383(8) 1_545
C111 C112 1.386(8) .
C111 H11D 0.9500 .
C112 C113 1.390(8) .
C112 C114 1.511(7) .
C113 C100 1.380(7) 1_545
C113 H11E 0.9500 .
C115 H11H 0.9800 .
C115 H11G 0.9800 .
C115 H11F 0.9800 .
C116 H11I 0.9800 .
C116 H11K 0.9800 .
C116 H11J 0.9800 .
C117 H11L 0.9500 .
C118 H11O 0.9800 .
C118 H11M 0.9800 .
C118 H11N 0.9800 .
C119 H11Q 0.9800 .
C119 H11R 0.9800 .
C119 H11P 0.9800 .
C120 H12A 0.9500 .
C121 H12D 0.9800 .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C122 H12E 0.9800 .
C122 H12G 0.9800 .
C122 H12F 0.9800 .
C123 H12H 0.9500 .
C124 H12K 0.9800 .
C124 H12I 0.9800 .
C124 H12J 0.9800 .
C125 H12M 0.9800 .
C125 H12L 0.9800 .
C125 H12N 0.9800 .
C126 H12O 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 Mn3 O1 C123 64.6(6) . .
O14 Mn3 O1 C123 -115.3(6) . .
O12 Mn3 O1 C123 154.7(5) . .
O17 Mn3 O1 C123 -1.2(14) . .
O18 Mn3 O1 C123 -23.2(6) . .
O16 Mn2 O3 C41 139.8(5) . .
O21 Mn2 O3 C41 -132.8(4) . .
O15 Mn2 O3 C41 54.3(4) . .
O16 Mn2 O5 C0AA -143.7(5) . .
O21 Mn2 O5 C0AA 128.3(5) . .
O15 Mn2 O5 C0AA -58.6(5) . .
O12 Mn3 O6 C0AA -122.3(6) . .
O1 Mn3 O6 C0AA -18.1(6) . .
O17 Mn3 O6 C0AA 152.4(6) . .
O18 Mn3 O6 C0AA 71.1(6) . .
O19 Mn1 O7 C70 -178.2(3) . .
O11 Mn1 O7 C70 16.2(6) . .
O20 Mn1 O7 C70 -88.6(4) . .
O13 Mn1 O7 C70 91.5(4) . .
O8 Mn1 O7 C70 -4.1(3) . .
O19 Mn1 O8 C70 19.4(6) . .
O11 Mn1 O8 C70 -167.4(3) . .
O20 Mn1 O8 C70 101.6(3) . .
O13 Mn1 O8 C70 -79.3(3) . .
O7 Mn1 O8 C70 4.1(3) . .
O19 Mn1 O11 C114 113.0(5) . .
O20 Mn1 O11 C114 24.3(5) . .
O13 Mn1 O11 C114 -156.3(5) . .
O8 Mn1 O11 C114 -64.3(5) . .
O7 Mn1 O11 C114 -81.5(6) . .
C70 Mn1 O11 C114 -71.9(5) . .
O6 Mn3 O12 C114 160.1(4) . .
O14 Mn3 O12 C114 -19.9(4) . .
O1 Mn3 O12 C114 72.6(4) . .
O17 Mn3 O12 C114 -111.7(4) . .
O18 Mn3 O12 C114 -116.6(7) . .
O19 Mn1 O13 C117 -11.5(6) . .
O11 Mn1 O13 C117 -114.8(6) . .
O20 Mn1 O13 C117 -85(9) . .
O8 Mn1 O13 C117 146.2(6) . .
O7 Mn1 O13 C117 89.4(6) . .
C70 Mn1 O13 C117 117.9(6) . .
O12 Mn3 O14 C120 -62.1(13) . .
O1 Mn3 O14 C120 -166.3(13) . .
O17 Mn3 O14 C120 23.2(13) . .
O18 Mn3 O14 C120 104.6(13) . .
O16 Mn2 O15 C126 -179.2(9) . .
O5 Mn2 O15 C126 84.2(8) . .
O3 Mn2 O15 C126 -91.3(8) . .
Mn2 O5 C0AA O6 -7.0(8) . .
Mn2 O5 C0AA C55 174.8(4) . 1_545
Mn3 O6 C0AA O5 -81.2(8) . .
Mn3 O6 C0AA C55 97.0(7) . 1_545
C6 C1 C2 C3 -0.4(8) . .
C7 C1 C2 C3 178.2(5) . .
C6 C1 C2 C18 -179.1(5) . .
C7 C1 C2 C18 -0.5(8) . .
C1 C2 C3 C4 -0.1(8) . .
C18 C2 C3 C4 178.7(5) . .
C1 C2 C3 C25 -178.7(5) . .
C18 C2 C3 C25 0.1(7) . .
C2 C3 C4 C5 -0.3(8) . .
C25 C3 C4 C5 178.3(5) . .
C2 C3 C4 C35 176.8(5) . .
C25 C3 C4 C35 -4.6(8) . .
C3 C4 C5 C6 1.2(7) . .
C35 C4 C5 C6 -176.0(5) . .
C3 C4 C5 C42 178.4(5) . .
C35 C4 C5 C42 1.2(7) . .
C4 C5 C6 C1 -1.6(8) . .
C42 C5 C6 C1 -178.8(5) . .
C4 C5 C6 C52 -179.5(5) . .
C42 C5 C6 C52 3.3(7) . .
C2 C1 C6 C5 1.2(8) . .
C7 C1 C6 C5 -177.4(5) . .
C2 C1 C6 C52 179.2(5) . .
C7 C1 C6 C52 0.5(7) . .
C2 C1 C7 C12 -100.6(7) . .
C6 C1 C7 C12 78.0(7) . .
C2 C1 C7 C8 82.8(8) . .
C6 C1 C7 C8 -98.6(7) . .
C12 C7 C8 C9 -4.0(10) . .
C1 C7 C8 C9 172.7(6) . .
C7 C8 C9 C10 2.3(11) . .
C8 C9 C10 C11 0.1(11) . .
C8 C9 C10 C13 -174.5(7) . .
C9 C10 C11 C12 -0.7(11) . .
C13 C10 C11 C12 173.9(7) . .
C10 C11 C12 C7 -1.2(12) . .
C8 C7 C12 C11 3.4(10) . .
C1 C7 C12 C11 -173.3(7) . .
C9 C10 C13 C15 90.5(10) . .
C11 C10 C13 C15 -83.8(10) . .
C9 C10 C13 C17 -149.3(7) . .
C11 C10 C13 C17 36.4(9) . .
C9 C10 C13 C14 -31.2(10) . .
C11 C10 C13 C14 154.5(7) . .
C1 C2 C18 C23 -81.4(8) . .
C3 C2 C18 C23 99.8(7) . .
C1 C2 C18 C19 100.2(7) . .
C3 C2 C18 C19 -78.5(7) . .
C23 C18 C19 C20 -3.5(10) . .
C2 C18 C19 C20 175.0(6) . .
C18 C19 C20 C21 4.6(12) . .
C19 C20 C21 C22 -4.2(11) . .
C19 C20 C21 C24 179.6(7) . .
C20 C21 C22 C23 3.0(11) . .
C24 C21 C22 C23 179.1(7) . .
C19 C18 C23 C22 2.2(10) . .
C2 C18 C23 C22 -176.1(6) . .
C21 C22 C23 C18 -2.1(11) . .
C20 C21 C24 O2 -170.4(7) . .
C22 C21 C24 O2 13.6(11) . .
C20 C21 C24 O23 14.2(11) . .
C22 C21 C24 O23 -161.9(7) . .
C2 C3 C25 C26 94.5(7) . .
C4 C3 C25 C26 -84.1(7) . .
C2 C3 C25 C30 -73.5(7) . .
C4 C3 C25 C30 107.9(7) . .
C30 C25 C26 C27 3.7(9) . .
C3 C25 C26 C27 -164.6(6) . .
C25 C26 C27 C28 -1.3(10) . .
C26 C27 C28 C29 -2.0(10) . .
C26 C27 C28 C31 172.3(6) . .
C27 C28 C29 C30 2.9(11) . .
C31 C28 C29 C30 -171.5(7) . .
C26 C25 C30 C29 -2.9(10) . .
C3 C25 C30 C29 165.5(6) . .
C28 C29 C30 C25 -0.5(12) . .
C29 C28 C31 C32 69.9(8) . .
C27 C28 C31 C32 -104.1(8) . .
C29 C28 C31 C33 -167.9(7) . .
C27 C28 C31 C33 18.1(9) . .
C29 C28 C31 C34 -45.7(9) . .
C27 C28 C31 C34 140.2(7) . .
C5 C4 C35 C40 84.2(7) . .
C3 C4 C35 C40 -93.0(7) . .
C5 C4 C35 C36 -89.5(7) . .
C3 C4 C35 C36 93.3(7) . .
C40 C35 C36 C37 -2.7(10) . .
C4 C35 C36 C37 171.1(6) . .
C35 C36 C37 C38 1.7(10) . .
C36 C37 C38 C39 -0.2(10) . .
C36 C37 C38 C41 -180.0(6) . .
C37 C38 C39 C40 -0.1(10) . .
C41 C38 C39 C40 179.6(6) . .
C36 C35 C40 C39 2.4(10) . .
C4 C35 C40 C39 -171.6(6) . .
C38 C39 C40 C35 -1.0(11) . .
Mn2 O3 C41 O4 58.6(7) . .
Mn2 O3 C41 C38 -120.8(4) . .
C39 C38 C41 O4 -2.8(8) . .
C37 C38 C41 O4 176.9(6) . .
C39 C38 C41 O3 176.6(6) . .
C37 C38 C41 O3 -3.7(8) . .
C6 C5 C42 C43 -108.3(6) . .
C4 C5 C42 C43 74.5(7) . .
C6 C5 C42 C47 77.3(7) . .
C4 C5 C42 C47 -99.9(6) . .
C47 C42 C43 C44 4.3(9) . .
C5 C42 C43 C44 -170.2(6) . .
C42 C43 C44 C45 -0.6(11) . .
C43 C44 C45 C46 -3.3(10) . .
C43 C44 C45 C50 174.1(7) . .
C44 C45 C46 C47 3.7(9) . .
C50 C45 C46 C47 -173.7(6) . .
C43 C42 C47 C46 -4.0(9) . .
C5 C42 C47 C46 170.6(5) . .
C45 C46 C47 C42 0.0(9) . .
C46 C45 C50 C48 -130.7(7) . .
C44 C45 C50 C48 52.0(9) . .
C46 C45 C50 C51 -12.6(9) . .
C44 C45 C50 C51 170.1(7) . .
C46 C45 C50 C49 108.6(8) . .
C44 C45 C50 C49 -68.7(9) . .
C5 C6 C52 C57 72.9(7) . .
C1 C6 C52 C57 -105.0(6) . .
C5 C6 C52 C53 -111.8(6) . .
C1 C6 C52 C53 70.3(7) . .
C57 C52 C53 C54 0.4(9) . .
C6 C52 C53 C54 -175.1(5) . .
C52 C53 C54 C55 -1.0(9) . .
C53 C54 C55 C56 1.6(9) . .
C53 C54 C55 C0AA 179.3(5) . 1_565
C54 C55 C56 C57 -1.5(9) . .
C0AA C55 C56 C57 -179.2(6) 1_565 .
C53 C52 C57 C56 -0.3(9) . .
C6 C52 C57 C56 175.1(5) . .
C55 C56 C57 C52 0.8(10) . .
C63 C58 C59 C60 2.5(7) . .
C64 C58 C59 C60 -174.0(5) . .
C63 C58 C59 C71 -179.8(5) . .
C64 C58 C59 C71 3.7(7) . .
C58 C59 C60 C61 -2.1(8) . .
C71 C59 C60 C61 -180.0(5) . .
C58 C59 C60 C81 176.6(5) . .
C71 C59 C60 C81 -1.3(7) . .
C59 C60 C61 C62 0.7(8) . .
C81 C60 C61 C62 -178.0(5) . .
C59 C60 C61 C88 178.7(5) . .
C81 C60 C61 C88 0.1(8) . .
C60 C61 C62 C63 0.3(8) . .
C88 C61 C62 C63 -177.8(5) . .
C60 C61 C62 C98 -176.5(5) . .
C88 C61 C62 C98 5.4(7) . .
C59 C58 C63 C62 -1.5(8) . .
C64 C58 C63 C62 174.9(5) . .
C59 C58 C63 C101 178.5(5) . .
C64 C58 C63 C101 -5.1(7) . .
C61 C62 C63 C58 0.2(8) . .
C98 C62 C63 C58 176.8(5) . .
C61 C62 C63 C101 -179.9(5) . .
C98 C62 C63 C101 -3.2(8) . .
C63 C58 C64 C69 -57.9(7) . .
C59 C58 C64 C69 118.5(6) . .
C63 C58 C64 C65 120.8(6) . .
C59 C58 C64 C65 -62.8(7) . .
C69 C64 C65 C66 -2.0(8) . .
C58 C64 C65 C66 179.3(5) . .
C64 C65 C66 C67 1.9(8) . .
C65 C66 C67 C68 -0.4(8) . .
C65 C66 C67 C70 -176.8(5) . .
C66 C67 C68 C69 -1.1(8) . .
C70 C67 C68 C69 175.4(5) . .
C67 C68 C69 C64 1.0(8) . .
C65 C64 C69 C68 0.6(8) . .
C58 C64 C69 C68 179.3(5) . .
Mn1 O7 C70 O8 7.1(6) . .
Mn1 O7 C70 C67 -170.4(5) . .
Mn1 O8 C70 O7 -7.2(6) . .
Mn1 O8 C70 C67 170.3(4) . .
C68 C67 C70 O7 28.7(8) . .
C66 C67 C70 O7 -155.0(5) . .
C68 C67 C70 O8 -148.8(5) . .
C66 C67 C70 O8 27.5(8) . .
O19 Mn1 C70 O7 2.3(4) . .
O11 Mn1 C70 O7 -171.5(3) . .
O20 Mn1 C70 O7 93.8(3) . .
O13 Mn1 C70 O7 -86.7(4) . .
O8 Mn1 C70 O7 172.8(6) . .
O19 Mn1 C70 O8 -170.5(3) . .
O11 Mn1 C70 O8 15.7(4) . .
O20 Mn1 C70 O8 -79.0(3) . .
O13 Mn1 C70 O8 100.5(3) . .
O7 Mn1 C70 O8 -172.8(6) . .
C58 C59 C71 C72 -65.7(7) . .
C60 C59 C71 C72 112.1(6) . .
C58 C59 C71 C76 122.8(6) . .
C60 C59 C71 C76 -59.4(7) . .
C76 C71 C72 C73 4.1(8) . .
C59 C71 C72 C73 -167.8(5) . .
C71 C72 C73 C74 -0.8(9) . .
C72 C73 C74 C75 -2.9(8) . .
C72 C73 C74 C77 173.4(6) . .
C73 C74 C75 C76 3.4(9) . .
C77 C74 C75 C76 -173.1(6) . .
C74 C75 C76 C71 0.0(9) . .
C72 C71 C76 C75 -3.7(8) . .
C59 C71 C76 C75 168.2(5) . .
C73 C74 C77 C78 131.0(7) . .
C75 C74 C77 C78 -52.7(8) . .
C73 C74 C77 C79 8.6(9) . .
C75 C74 C77 C79 -175.1(6) . .
C73 C74 C77 C80 -108.5(7) . .
C75 C74 C77 C80 67.7(7) . .
C61 C60 C81 C86 -70.3(7) . .
C59 C60 C81 C86 110.9(6) . .
C61 C60 C81 C82 110.6(6) . .
C59 C60 C81 C82 -68.2(7) . .
C86 C81 C82 C83 -1.0(9) . .
C60 C81 C82 C83 178.2(5) . .
C81 C82 C83 C84 0.3(9) . .
C82 C83 C84 C85 -0.9(10) . .
C82 C83 C84 C87 179.8(6) . .
C83 C84 C85 C86 2.1(9) . .
C87 C84 C85 C86 -178.6(6) . .
C82 C81 C86 C85 2.2(9) . .
C60 C81 C86 C85 -176.9(5) . .
C84 C85 C86 C81 -2.8(9) . .
C85 C84 C87 O9 -16.1(11) . .
C83 C84 C87 O9 163.2(7) . .
C85 C84 C87 O10 156.3(8) . .
C83 C84 C87 O10 -24.4(11) . .
C60 C61 C88 C89 -64.9(7) . .
C62 C61 C88 C89 113.1(6) . .
C60 C61 C88 C93 114.9(6) . .
C62 C61 C88 C93 -67.1(7) . .
C93 C88 C89 C90 0.2(9) . .
C61 C88 C89 C90 -180.0(6) . .
C88 C89 C90 C91 -0.3(10) . .
C89 C90 C91 C92 -0.2(9) . .
C89 C90 C91 C94 178.3(6) . .
C90 C91 C92 C93 0.8(10) . .
C94 C91 C92 C93 -177.8(6) . .
C91 C92 C93 C88 -0.9(10) . .
C89 C88 C93 C92 0.4(9) . .
C61 C88 C93 C92 -179.4(6) . .
C92 C91 C94 C96 -60.0(9) . .
C90 C91 C94 C96 121.5(8) . .
C92 C91 C94 C95 -179.8(6) . .
C90 C91 C94 C95 1.7(9) . .
C92 C91 C94 C97 60.0(9) . .
C90 C91 C94 C97 -118.5(8) . .
C63 C62 C98 C99 111.7(6) . .
C61 C62 C98 C99 -71.5(7) . .
C63 C62 C98 C100 -67.9(7) . .
C61 C62 C98 C100 108.8(6) . .
C100 C98 C99 C111 -2.2(9) . 1_565
C62 C98 C99 C111 178.2(6) . 1_565
C99 C98 C100 C113 3.4(9) . 1_565
C62 C98 C100 C113 -176.9(5) . 1_565
C58 C63 C101 C106 -56.9(7) . .
C62 C63 C101 C106 123.2(6) . .
C58 C63 C101 C102 123.4(6) . .
C62 C63 C101 C102 -56.6(7) . .
C106 C101 C102 C103 0.4(8) . .
C63 C101 C102 C103 -179.8(5) . .
C101 C102 C103 C104 0.9(9) . .
C102 C103 C104 C105 -1.8(9) . .
C102 C103 C104 C107 178.8(6) . .
C103 C104 C105 C106 1.4(9) . .
C107 C104 C105 C106 -179.1(6) . .
C104 C105 C106 C101 -0.2(9) . .
C102 C101 C106 C105 -0.7(8) . .
C63 C101 C106 C105 179.5(5) . .
C105 C104 C107 C109 -56.7(9) . .
C103 C104 C107 C109 122.7(8) . .
C105 C104 C107 C108 -179.8(6) . .
C103 C104 C107 C108 -0.3(10) . .
C105 C104 C107 C110 62.4(8) . .
C103 C104 C107 C110 -118.2(7) . .
C99 C111 C112 C113 2.1(9) 1_545 .
C99 C111 C112 C114 -178.1(5) 1_545 .
C111 C112 C113 C100 -0.9(9) . 1_545
C114 C112 C113 C100 179.3(5) . 1_545
Mn1 O11 C114 O12 1.9(9) . .
Mn1 O11 C114 C112 -176.2(4) . .
Mn3 O12 C114 O11 105.2(6) . .
Mn3 O12 C114 C112 -76.7(6) . .
C111 C112 C114 O11 -16.1(8) . .
C113 C112 C114 O11 163.7(5) . .
C111 C112 C114 O12 165.7(6) . .
C113 C112 C114 O12 -14.5(8) . .
Mn1 O13 C117 N2A 163.6(5) . .
C116 N2A C117 O13 -0.7(12) . .
C115 N2A C117 O13 -179.5(7) . .
Mn3 O14 C120 N3A -109.1(14) . .
C119 N3A C120 O14 176.4(11) . .
C118 N3A C120 O14 9.8(18) . .
Mn3 O1 C123 N1 -147.7(6) . .
C121 N1 C123 O1 173.9(8) . .
C122 N1 C123 O1 1.8(12) . .
Mn2 O15 C126 N2 162.6(6) . .
C124 N2 C126 O15 0.7(13) . .
C125 N2 C126 O15 -173.0(9) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.876 0.115 -0.043 133 18 'C2H5  '
2 0.417 0.195 0.956 116 27 'C2H6O '
3 0.151 0.178 0.575 8 1 ' '
4 0.917 0.305 0.456 116 26 'C2H6O '
5 0.376 0.384 0.457 133 19 'C2H5  '
6 0.651 0.321 0.075 8 1 ' '
7 0.376 0.615 -0.043 133 18 'C2H5  '
8 0.917 0.695 0.956 116 27 'C2H6O '
9 0.651 0.678 0.575 8 1 ' '
10 0.417 0.805 0.456 116 26 'C2H6O '
11 0.876 0.884 0.457 133 19 'C2H5  '
12 0.151 0.821 0.075 8 1 ' '
