#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305737.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_4305737
loop_
_publ_author_name
'Wenlong Liu'
'Kyungjin Lee'
'Mira Park'
'Rohith P. John'
'Dohyun Moon'
'Yang Zou'
'Xinfang Liu'
'Hyeong-Cheol Ri'
'Ghyung Hwa Kim'
'Myoung Soo Lah'
_publ_section_title
;
Novel 48-Membered Hexadecanuclear and 60-Membered Icosanuclear Manganese
Metallamacrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8807
_journal_page_last               8812
_journal_paper_doi               10.1021/ic800708z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C350.5 H299.5 Mn16 N33.5 O64'
_chemical_formula_weight         6883.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.10(3)
_cell_angle_beta                 94.25(3)
_cell_angle_gamma                108.33(3)
_cell_formula_units_Z            2
_cell_length_a                   26.669(5)
_cell_length_b                   28.258(6)
_cell_length_c                   30.076(6)
_cell_measurement_reflns_used    55652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      0.97
_cell_volume                     21413(8)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal monoch'
_diffrn_radiation_source         'Fixed gap multiple wiggler beamline'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55652
_diffrn_reflns_theta_full        22.95
_diffrn_reflns_theta_max         22.95
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7098
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4164
_refine_ls_number_reflns         55652
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1497P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                30724
_reflns_number_total             55652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800708z_si_001_1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        21414(7)
_cod_original_formula_sum        'C350.50 H299.50 Mn16 N33.50 O64'
_cod_database_code               4305737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1A Mn 0.29102(4) 0.31340(3) 0.06303(3) 0.067 Uani 1 1 d . A .
O1A O 0.29963(15) 0.37694(14) 0.04140(13) 0.072 Uani 1 1 d . . .
O2A O 0.41926(16) 0.32824(14) -0.01159(14) 0.075 Uani 1 1 d . A .
O3A O 0.29041(15) 0.24767(14) 0.07784(12) 0.065 Uani 1 1 d . A .
O4A O 0.22933(17) 0.28099(16) 0.00594(14) 0.084 Uani 1 1 d D . .
N1A N 0.34973(17) 0.30823(16) 0.03176(16) 0.064 Uani 1 1 d . . .
N2A N 0.35963(18) 0.26191(16) 0.03450(16) 0.066 Uani 1 1 d . A .
C1A C 0.3418(2) 0.4072(2) 0.0244(2) 0.068 Uani 1 1 d . A .
C2A C 0.3825(2) 0.3927(2) 0.0081(2) 0.073 Uani 1 1 d . . .
C3A C 0.4248(3) 0.4279(2) -0.0093(2) 0.084 Uani 1 1 d . A .
H3A H 0.4524 0.4177 -0.0204 0.101 Uiso 1 1 calc R . .
C4A C 0.4269(3) 0.4772(2) -0.0105(3) 0.089 Uani 1 1 d . . .
H4A H 0.4563 0.5007 -0.0219 0.106 Uiso 1 1 calc R A .
C5A C 0.3883(3) 0.4921(3) 0.0042(3) 0.096 Uani 1 1 d . A .
H5A H 0.3898 0.5260 0.0023 0.115 Uiso 1 1 calc R . .
C6A C 0.3451(3) 0.4585(2) 0.0226(2) 0.079 Uani 1 1 d . . .
H6A H 0.3183 0.4700 0.0338 0.094 Uiso 1 1 calc R A .
C7A C 0.3838(2) 0.3407(2) 0.0091(2) 0.070 Uani 1 1 d . A .
C8A C 0.3287(2) 0.2349(2) 0.06076(18) 0.062 Uani 1 1 d . . .
C9A C 0.3365(2) 0.1871(2) 0.07299(18) 0.058 Uani 1 1 d . A .
C10A C 0.2949(3) 0.1441(3) 0.0739(3) 0.105 Uani 1 1 d . . .
H10A H 0.2595 0.1444 0.0683 0.127 Uiso 1 1 calc R A .
C11A C 0.3048(4) 0.0990(3) 0.0831(3) 0.125 Uani 1 1 d . A .
H11A H 0.2764 0.0684 0.0793 0.151 Uiso 1 1 calc R . .
C12A C 0.3555(3) 0.0986(2) 0.0976(2) 0.075 Uani 1 1 d . . .
C13A C 0.3946(3) 0.1426(3) 0.0999(2) 0.092 Uani 1 1 d . A .
H13A H 0.4298 0.1441 0.1098 0.110 Uiso 1 1 calc R . .
C14A C 0.3842(3) 0.1872(2) 0.0875(2) 0.086 Uani 1 1 d . . .
H14A H 0.4126 0.2178 0.0898 0.104 Uiso 1 1 calc R A .
C15A C 0.3639(3) 0.0524(2) 0.1126(2) 0.087 Uani 1 1 d . A .
C16A C 0.3254(4) 0.0163(3) 0.1297(3) 0.120 Uani 1 1 d . . .
H16A H 0.2913 0.0198 0.1312 0.144 Uiso 1 1 calc R A .
C17A C 0.3352(5) -0.0265(3) 0.1455(3) 0.147 Uani 1 1 d . A .
H17A H 0.3073 -0.0508 0.1579 0.176 Uiso 1 1 calc R . .
C18A C 0.3809(5) -0.0344(4) 0.1438(4) 0.165 Uani 1 1 d . . .
H18A H 0.3883 -0.0614 0.1577 0.198 Uiso 1 1 calc R A .
C19A C 0.4162(5) -0.0022(4) 0.1214(5) 0.202 Uani 1 1 d . A .
H19A H 0.4472 -0.0094 0.1145 0.242 Uiso 1 1 calc R . .
C20A C 0.4086(5) 0.0430(4) 0.1076(4) 0.169 Uani 1 1 d . . .
H20A H 0.4362 0.0668 0.0945 0.203 Uiso 1 1 calc R A .
N3A N 0.1798(3) 0.2893(3) -0.0544(3) 0.131 Uiso 0.52 1 d PD A 1
C21A C 0.2295(4) 0.2954(4) -0.0301(4) 0.065 Uiso 0.52 1 d PD A 1
C22A C 0.1298(4) 0.2960(5) -0.0499(4) 0.184 Uiso 0.52 1 d PD A 1
C23A C 0.1665(6) 0.2417(5) -0.0798(5) 0.102 Uiso 0.52 1 d PD A 1
N32 N 0.1798(3) 0.2893(3) -0.0544(3) 0.131 Uiso 0.48 1 d PD A 2
C212 C 0.2006(6) 0.2966(6) -0.0096(4) 0.091 Uiso 0.48 1 d PD A 2
C222 C 0.1298(4) 0.2960(5) -0.0499(4) 0.184 Uiso 0.48 1 d PD A 2
C232 C 0.1969(6) 0.3067(6) -0.1021(4) 0.099 Uiso 0.48 1 d PD A 2
Mn1B Mn 0.41106(4) 0.25622(3) -0.02032(3) 0.071 Uani 1 1 d . . .
O1B O 0.47132(15) 0.25796(15) 0.01508(15) 0.077 Uani 1 1 d . A .
O2B O 0.40240(15) 0.10726(15) -0.03574(13) 0.071 Uani 1 1 d . A .
O3B O 0.34879(15) 0.24381(14) -0.06090(13) 0.070 Uani 1 1 d . A .
O4B O 0.45594(19) 0.27525(19) -0.08020(17) 0.107 Uani 1 1 d . A .
N1B N 0.39135(18) 0.18385(17) -0.03027(15) 0.063 Uani 1 1 d . A .
N2B N 0.34248(18) 0.16089(17) -0.05576(16) 0.066 Uani 1 1 d . . .
C1B C 0.4912(2) 0.2218(2) 0.0240(2) 0.071 Uani 1 1 d . . .
C2B C 0.4688(2) 0.1715(2) 0.00775(19) 0.063 Uani 1 1 d . A .
C3B C 0.4938(3) 0.1364(3) 0.0207(2) 0.082 Uani 1 1 d . . .
H3B H 0.4787 0.1026 0.0096 0.098 Uiso 1 1 calc R A .
C4B C 0.5390(3) 0.1496(3) 0.0487(2) 0.095 Uani 1 1 d . A .
H4B H 0.5552 0.1253 0.0569 0.114 Uiso 1 1 calc R . .
C5B C 0.5615(3) 0.1996(3) 0.0654(2) 0.091 Uani 1 1 d . . .
H5B H 0.5933 0.2092 0.0849 0.109 Uiso 1 1 calc R A .
C6B C 0.5382(3) 0.2336(3) 0.0539(2) 0.085 Uani 1 1 d . A .
H6B H 0.5537 0.2670 0.0661 0.103 Uiso 1 1 calc R . .
C7B C 0.4182(2) 0.1535(2) -0.02102(18) 0.063 Uani 1 1 d . . .
C8B C 0.3230(2) 0.1955(2) -0.07015(19) 0.064 Uani 1 1 d . A .
C9B C 0.2724(3) 0.1808(2) -0.0972(2) 0.071 Uani 1 1 d . . .
C10B C 0.2646(3) 0.2100(3) -0.1319(2) 0.093 Uani 1 1 d . A .
H10B H 0.2915 0.2406 -0.1358 0.111 Uiso 1 1 calc R . .
C11B C 0.2196(3) 0.1958(3) -0.1602(2) 0.095 Uani 1 1 d . . .
H11B H 0.2158 0.2156 -0.1843 0.113 Uiso 1 1 calc R A .
C12B C 0.1787(3) 0.1519(2) -0.1539(2) 0.078 Uani 1 1 d . A .
C13B C 0.1848(2) 0.1227(2) -0.11880(19) 0.068 Uani 1 1 d . . .
H13B H 0.1574 0.0928 -0.1141 0.081 Uiso 1 1 calc R A .
C14B C 0.2316(2) 0.1377(2) -0.09081(19) 0.060 Uani 1 1 d . A .
H14B H 0.2357 0.1180 -0.0667 0.073 Uiso 1 1 calc R . .
C15B C 0.1298(3) 0.1358(3) -0.1841(3) 0.097 Uani 1 1 d . . .
C16B C 0.1078(3) 0.1715(4) -0.2030(3) 0.138 Uani 1 1 d . A .
H16B H 0.1239 0.2061 -0.1950 0.165 Uiso 1 1 calc R . .
C17B C 0.0634(4) 0.1554(5) -0.2327(4) 0.168 Uani 1 1 d . . .
H17B H 0.0508 0.1799 -0.2462 0.202 Uiso 1 1 calc R A .
C18B C 0.0374(4) 0.1081(5) -0.2434(5) 0.213 Uani 1 1 d . A .
H18B H 0.0065 0.0990 -0.2637 0.255 Uiso 1 1 calc R . .
C19B C 0.0553(5) 0.0716(5) -0.2248(5) 0.237 Uani 1 1 d . . .
H19B H 0.0361 0.0372 -0.2312 0.284 Uiso 1 1 calc R A .
C20B C 0.1035(3) 0.0867(4) -0.1957(3) 0.136 Uani 1 1 d . A .
H20B H 0.1173 0.0619 -0.1844 0.163 Uiso 1 1 calc R . .
C21B C 0.5078(4) 0.3049(5) -0.0824(4) 0.164 Uani 1 1 d . . .
C22B C 0.5129(4) 0.3602(4) -0.0942(5) 0.187 Uani 1 1 d . A .
Mn1C Mn 0.33704(4) 0.07977(3) -0.07532(3) 0.066 Uani 1 1 d . A .
O1C O 0.36629(16) 0.10268(16) -0.12791(14) 0.078 Uani 1 1 d . . .
O2C O 0.20507(16) 0.02164(15) -0.16689(12) 0.071 Uani 1 1 d . A .
O3C O 0.29639(15) 0.04892(14) -0.02759(12) 0.067 Uani 1 1 d . . .
O4C O 0.36608(19) 0.01384(16) -0.08170(17) 0.096 Uani 1 1 d D . .
N1C N 0.26929(18) 0.04731(16) -0.10895(15) 0.060 Uani 1 1 d . . .
N2C N 0.22835(18) 0.01793(17) -0.08317(15) 0.062 Uani 1 1 d . A .
C1C C 0.3437(3) 0.1010(3) -0.1688(2) 0.083 Uani 1 1 d . A .
C2C C 0.3749(4) 0.1283(4) -0.1989(3) 0.148 Uani 1 1 d . . .
H2C H 0.4109 0.1470 -0.1903 0.177 Uiso 1 1 calc R A .
C3C C 0.3532(5) 0.1282(6) -0.2422(3) 0.253 Uani 1 1 d . A .
H3C H 0.3752 0.1464 -0.2634 0.304 Uiso 1 1 calc R . .
C4C C 0.3023(4) 0.1032(5) -0.2553(3) 0.210 Uani 1 1 d . . .
H4C H 0.2884 0.1047 -0.2851 0.252 Uiso 1 1 calc R A .
C5C C 0.2699(3) 0.0753(3) -0.2256(2) 0.130 Uani 1 1 d . A .
H5C H 0.2343 0.0564 -0.2352 0.156 Uiso 1 1 calc R . .
C6C C 0.2894(3) 0.0747(2) -0.1816(2) 0.077 Uani 1 1 d . . .
C7C C 0.2528(2) 0.0460(2) -0.15194(19) 0.065 Uani 1 1 d . A .
C8C C 0.2482(2) 0.0230(2) -0.04097(19) 0.060 Uani 1 1 d . A .
C9C C 0.2134(2) -0.0038(2) -0.00733(18) 0.059 Uani 1 1 d . . .
C10C C 0.2331(3) -0.0248(2) 0.0271(2) 0.070 Uani 1 1 d . A .
H10C H 0.2700 -0.0207 0.0310 0.084 Uiso 1 1 calc R . .
C11C C 0.1988(2) -0.0525(2) 0.0569(2) 0.071 Uani 1 1 d . . .
H11C H 0.2131 -0.0668 0.0808 0.085 Uiso 1 1 calc R A .
C12C C 0.1460(2) -0.0595(2) 0.05263(19) 0.066 Uani 1 1 d . A .
C13C C 0.1258(2) -0.0355(2) 0.01902(19) 0.067 Uani 1 1 d . . .
H13C H 0.0893 -0.0381 0.0161 0.080 Uiso 1 1 calc R A .
C14C C 0.1609(2) -0.0075(2) -0.01032(19) 0.066 Uani 1 1 d . A .
H14C H 0.1477 0.0093 -0.0328 0.080 Uiso 1 1 calc R . .
C15C C 0.1086(3) -0.0919(2) 0.0826(2) 0.073 Uani 1 1 d . . .
C16C C 0.1223(3) -0.0912(2) 0.1274(2) 0.085 Uani 1 1 d . A .
H16C H 0.1556 -0.0693 0.1401 0.103 Uiso 1 1 calc R . .
C17C C 0.0878(3) -0.1223(3) 0.1546(3) 0.108 Uani 1 1 d . . .
H17C H 0.0974 -0.1211 0.1858 0.130 Uiso 1 1 calc R A .
C18C C 0.0394(3) -0.1552(4) 0.1362(3) 0.121 Uani 1 1 d . A .
H18C H 0.0162 -0.1771 0.1545 0.145 Uiso 1 1 calc R . .
C19C C 0.0259(3) -0.1553(3) 0.0916(3) 0.099 Uani 1 1 d . . .
H19C H -0.0076 -0.1771 0.0794 0.118 Uiso 1 1 calc R A .
C20C C 0.0592(2) -0.1249(2) 0.0632(2) 0.083 Uani 1 1 d . A .
H20C H 0.0493 -0.1262 0.0321 0.100 Uiso 1 1 calc R . .
C21C C 0.3464(5) -0.0242(4) -0.1170(8) 0.394 Uani 1 1 d D A .
C22C C 0.3682(8) -0.0639(7) -0.1107(11) 0.419 Uani 1 1 d D . .
Mn1D Mn 0.16122(4) -0.02995(3) -0.13192(3) 0.068 Uani 1 1 d . . .
O1D O 0.11340(15) 0.00284(15) -0.11876(14) 0.073 Uani 1 1 d . A .
O2D O 0.05742(15) -0.13969(15) -0.06524(13) 0.069 Uani 1 1 d . A .
O3D O 0.20321(15) -0.07274(14) -0.14173(12) 0.070 Uani 1 1 d . A .
O4D O 0.1083(2) -0.0651(2) -0.19395(15) 0.120 Uani 1 1 d . A .
N1D N 0.12451(18) -0.08635(18) -0.09795(15) 0.066 Uani 1 1 d . A .
N2D N 0.14861(17) -0.12438(17) -0.09665(15) 0.061 Uani 1 1 d . . .
C1D C 0.0689(2) -0.0127(2) -0.0984(2) 0.070 Uani 1 1 d . . .
C2D C 0.0390(3) 0.0199(3) -0.0932(2) 0.085 Uani 1 1 d . A .
H2D H 0.0501 0.0516 -0.1056 0.102 Uiso 1 1 calc R . .
C3D C -0.0052(3) 0.0074(3) -0.0709(3) 0.097 Uani 1 1 d . . .
H3D H -0.0243 0.0305 -0.0678 0.116 Uiso 1 1 calc R A .
C4D C -0.0224(3) -0.0371(3) -0.0529(3) 0.093 Uani 1 1 d . A .
H4D H -0.0532 -0.0451 -0.0371 0.112 Uiso 1 1 calc R . .
C5D C 0.0048(2) -0.0712(2) -0.0576(2) 0.073 Uani 1 1 d . . .
H5D H -0.0080 -0.1029 -0.0454 0.087 Uiso 1 1 calc R A .
C6D C 0.0501(2) -0.0600(2) -0.07980(19) 0.065 Uani 1 1 d . A .
C7D C 0.0785(2) -0.0963(2) -0.08115(19) 0.070 Uani 1 1 d . . .
C8D C 0.1894(2) -0.1136(2) -0.11989(18) 0.059 Uani 1 1 d . A .
C9D C 0.2207(2) -0.1475(2) -0.12423(19) 0.067 Uani 1 1 d . . .
C10D C 0.2399(3) -0.1536(2) -0.1650(2) 0.086 Uani 1 1 d . A .
H10D H 0.2329 -0.1356 -0.1894 0.103 Uiso 1 1 calc R . .
C11D C 0.2691(3) -0.1858(2) -0.1701(2) 0.081 Uani 1 1 d . . .
H11D H 0.2832 -0.1887 -0.1977 0.097 Uiso 1 1 calc R A .
C12D C 0.2780(2) -0.2138(2) -0.1355(2) 0.071 Uani 1 1 d . A .
C13D C 0.2605(2) -0.2063(2) -0.09467(19) 0.067 Uani 1 1 d . . .
H13D H 0.2685 -0.2233 -0.0698 0.080 Uiso 1 1 calc R A .
C14D C 0.2309(2) -0.1737(2) -0.08987(19) 0.066 Uani 1 1 d . A .
H14D H 0.2178 -0.1699 -0.0619 0.079 Uiso 1 1 calc R . .
C15D C 0.3087(3) -0.2491(3) -0.1413(2) 0.086 Uani 1 1 d . . .
C16D C 0.3494(4) -0.2403(3) -0.1692(3) 0.118 Uani 1 1 d . A .
H16D H 0.3570 -0.2119 -0.1865 0.141 Uiso 1 1 calc R . .
C17D C 0.3789(5) -0.2722(5) -0.1722(3) 0.171 Uani 1 1 d . . .
H17D H 0.4073 -0.2653 -0.1908 0.205 Uiso 1 1 calc R A .
C18D C 0.3666(6) -0.3158(4) -0.1473(3) 0.184 Uani 1 1 d . A .
H18D H 0.3846 -0.3397 -0.1507 0.220 Uiso 1 1 calc R . .
C19D C 0.3293(5) -0.3220(4) -0.1191(3) 0.165 Uani 1 1 d . . .
H19D H 0.3223 -0.3493 -0.1004 0.198 Uiso 1 1 calc R A .
C20D C 0.3007(4) -0.2895(3) -0.1168(3) 0.118 Uani 1 1 d . A .
H20D H 0.2738 -0.2957 -0.0968 0.141 Uiso 1 1 calc R . .
C21D C 0.1111(5) -0.0572(6) -0.2339(4) 0.200 Uani 1 1 d . . .
C22D C 0.0999(6) -0.1019(8) -0.2637(6) 0.321 Uani 1 1 d . A .
Mn1E Mn 0.09182(4) -0.19177(3) -0.06570(3) 0.063 Uani 1 1 d . A .
O1E O 0.06489(15) -0.21882(15) -0.12370(13) 0.071 Uani 1 1 d . . .
O2E O 0.15314(16) -0.31015(14) -0.07279(12) 0.067 Uani 1 1 d . A .
O3E O 0.12600(15) -0.17220(14) -0.00637(12) 0.065 Uani 1 1 d . . .
O4E O 0.01507(16) -0.23210(15) -0.03819(15) 0.081 Uani 1 1 d . . .
N1E N 0.12546(17) -0.24268(17) -0.05827(14) 0.057 Uani 1 1 d . . .
N2E N 0.15566(18) -0.23880(17) -0.01662(14) 0.061 Uani 1 1 d . A .
C1E C 0.0715(2) -0.2572(3) -0.14660(19) 0.074 Uani 1 1 d . A .
C2E C 0.1003(2) -0.2879(2) -0.13013(18) 0.066 Uani 1 1 d . . .
C3E C 0.1050(3) -0.3261(3) -0.1579(2) 0.094 Uani 1 1 d . A .
H3E H 0.1257 -0.3459 -0.1472 0.112 Uiso 1 1 calc R . .
C4E C 0.0804(3) -0.3364(4) -0.2011(2) 0.115 Uani 1 1 d . . .
H4E H 0.0834 -0.3632 -0.2195 0.138 Uiso 1 1 calc R A .
C5E C 0.0514(3) -0.3069(4) -0.2167(2) 0.116 Uani 1 1 d . A .
H5E H 0.0342 -0.3136 -0.2461 0.140 Uiso 1 1 calc R . .
C6E C 0.0471(3) -0.2681(3) -0.1905(2) 0.090 Uani 1 1 d . . .
H6E H 0.0271 -0.2481 -0.2022 0.108 Uiso 1 1 calc R A .
C7E C 0.1274(2) -0.2807(2) -0.08503(18) 0.063 Uani 1 1 d . A .
C8E C 0.1538(2) -0.2003(2) 0.00745(18) 0.061 Uani 1 1 d . A .
C9E C 0.1850(2) -0.1892(2) 0.05133(18) 0.057 Uani 1 1 d . . .
C10E C 0.1619(2) -0.1856(2) 0.09095(18) 0.063 Uani 1 1 d . A .
H10E H 0.1252 -0.1893 0.0899 0.075 Uiso 1 1 calc R . .
C11E C 0.1918(2) -0.1769(2) 0.13143(19) 0.066 Uani 1 1 d . . .
H11E H 0.1751 -0.1750 0.1580 0.079 Uiso 1 1 calc R A .
C12E C 0.2444(2) -0.1708(2) 0.13457(19) 0.069 Uani 1 1 d . A .
C13E C 0.2694(3) -0.1733(2) 0.0951(2) 0.073 Uani 1 1 d . . .
H13E H 0.3064 -0.1684 0.0965 0.088 Uiso 1 1 calc R A .
C14E C 0.2386(2) -0.1832(2) 0.0540(2) 0.070 Uani 1 1 d . A .
H14E H 0.2550 -0.1859 0.0274 0.084 Uiso 1 1 calc R . .
C15E C 0.2785(3) -0.1622(3) 0.1783(2) 0.089 Uani 1 1 d . . .
C16E C 0.2665(3) -0.1343(3) 0.2139(2) 0.085 Uani 1 1 d . A .
H16E H 0.2382 -0.1208 0.2100 0.101 Uiso 1 1 calc R . .
C17E C 0.2972(3) -0.1271(3) 0.2547(2) 0.107 Uani 1 1 d . . .
H17E H 0.2900 -0.1078 0.2784 0.129 Uiso 1 1 calc R A .
C18E C 0.3367(4) -0.1469(4) 0.2612(3) 0.148 Uani 1 1 d . A .
H18E H 0.3561 -0.1427 0.2897 0.177 Uiso 1 1 calc R . .
C19E C 0.3483(5) -0.1724(5) 0.2277(3) 0.161 Uani 1 1 d . . .
H19E H 0.3776 -0.1845 0.2324 0.193 Uiso 1 1 calc R A .
C20E C 0.3195(4) -0.1821(4) 0.1860(3) 0.130 Uani 1 1 d . A .
H20E H 0.3278 -0.2019 0.1633 0.155 Uiso 1 1 calc R . .
C21E C 0.0042(3) -0.2772(3) -0.0150(2) 0.084 Uani 1 1 d . A .
C22E C -0.0388(5) -0.3173(4) -0.0411(5) 0.207 Uani 1 1 d . . .
Mn1F Mn 0.17359(4) -0.31071(3) -0.00831(3) 0.064 Uani 1 1 d . . .
O1F O 0.24648(16) -0.28314(15) -0.00896(12) 0.071 Uani 1 1 d . A .
O2F O 0.21932(14) -0.31503(15) 0.12613(12) 0.066 Uani 1 1 d . A .
O3F O 0.10016(15) -0.34108(14) 0.00245(11) 0.066 Uani 1 1 d . A .
O4F O 0.18104(19) -0.38594(16) -0.02165(15) 0.089 Uani 1 1 d . A .
N1F N 0.18110(18) -0.31117(17) 0.05627(14) 0.061 Uani 1 1 d . A .
N2F N 0.13280(17) -0.32601(17) 0.07650(14) 0.057 Uani 1 1 d . . .
C1F C 0.2840(2) -0.2796(2) 0.02313(19) 0.067 Uani 1 1 d . . .
C2F C 0.2756(2) -0.2900(2) 0.06782(19) 0.065 Uani 1 1 d . A .
C3F C 0.3206(2) -0.2846(2) 0.0993(2) 0.074 Uani 1 1 d . . .
H3F H 0.3150 -0.2923 0.1294 0.089 Uiso 1 1 calc R A .
C4F C 0.3704(3) -0.2689(3) 0.0872(2) 0.091 Uani 1 1 d . A .
H4F H 0.3995 -0.2659 0.1085 0.109 Uiso 1 1 calc R . .
C5F C 0.3791(3) -0.2570(3) 0.0425(2) 0.091 Uani 1 1 d . . .
H5F H 0.4143 -0.2457 0.0339 0.109 Uiso 1 1 calc R A .
C6F C 0.3378(2) -0.2616(2) 0.0120(2) 0.075 Uani 1 1 d . A .
H6F H 0.3445 -0.2526 -0.0177 0.090 Uiso 1 1 calc R . .
C7F C 0.2232(2) -0.3061(2) 0.08386(19) 0.062 Uani 1 1 d . . .
C8F C 0.0926(2) -0.3412(2) 0.04553(18) 0.061 Uani 1 1 d . A .
C9F C 0.0391(2) -0.3595(2) 0.05742(18) 0.065 Uani 1 1 d . . .
C10F C 0.0035(3) -0.4020(3) 0.0339(2) 0.085 Uani 1 1 d . A .
H10F H 0.0150 -0.4179 0.0101 0.102 Uiso 1 1 calc R . .
C11F C -0.0474(3) -0.4209(3) 0.0447(2) 0.095 Uani 1 1 d . . .
H11F H -0.0705 -0.4499 0.0282 0.114 Uiso 1 1 calc R A .
C12F C -0.0670(2) -0.3992(3) 0.0795(2) 0.082 Uani 1 1 d . A .
C13F C -0.0300(2) -0.3573(2) 0.10366(18) 0.065 Uani 1 1 d . . .
H13F H -0.0411 -0.3418 0.1279 0.078 Uiso 1 1 calc R A .
C14F C 0.0209(2) -0.3384(2) 0.09326(17) 0.056 Uani 1 1 d . A .
H14F H 0.0447 -0.3105 0.1106 0.068 Uiso 1 1 calc R . .
C15F C -0.1225(2) -0.4183(3) 0.0915(2) 0.081 Uani 1 1 d . . .
C16F C -0.1631(3) -0.4341(4) 0.0586(3) 0.149 Uani 1 1 d . A .
H16F H -0.1555 -0.4355 0.0283 0.179 Uiso 1 1 calc R . .
C17F C -0.2166(3) -0.4485(4) 0.0692(4) 0.166 Uani 1 1 d . . .
H17F H -0.2450 -0.4572 0.0463 0.199 Uiso 1 1 calc R A .
C18F C -0.2264(3) -0.4494(3) 0.1136(3) 0.123 Uani 1 1 d . A .
H18F H -0.2618 -0.4596 0.1216 0.147 Uiso 1 1 calc R . .
C19F C -0.1864(3) -0.4362(3) 0.1452(3) 0.094 Uani 1 1 d . . .
H19F H -0.1936 -0.4372 0.1757 0.113 Uiso 1 1 calc R A .
C20F C -0.1339(2) -0.4207(2) 0.1344(2) 0.076 Uani 1 1 d . A .
H20F H -0.1059 -0.4117 0.1577 0.092 Uiso 1 1 calc R . .
C21F C 0.1447(4) -0.4250(4) -0.0489(4) 0.141 Uani 1 1 d . . .
C22F C 0.1688(6) -0.4342(6) -0.0915(5) 0.208 Uani 1 1 d . A .
Mn1G Mn 0.14982(3) -0.34509(3) 0.14749(3) 0.061 Uani 1 1 d . A .
O1G O 0.13953(16) -0.40942(15) 0.12362(12) 0.068 Uani 1 1 d . . .
O2G O 0.00332(14) -0.42163(13) 0.19112(11) 0.060 Uani 1 1 d . A .
O3G O 0.15091(13) -0.28494(13) 0.18014(11) 0.058 Uani 1 1 d . . .
O4G O 0.19410(15) -0.36545(16) 0.20715(12) 0.071 Uani 1 1 d . . .
N1G N 0.08120(17) -0.36791(16) 0.17206(13) 0.053 Uani 1 1 d . . .
N2G N 0.07114(17) -0.33297(16) 0.20216(13) 0.054 Uani 1 1 d . A .
C1G C 0.0941(3) -0.4458(2) 0.11413(18) 0.068 Uani 1 1 d . A .
C2G C 0.0478(2) -0.4503(2) 0.13499(18) 0.065 Uani 1 1 d . . .
C3G C 0.0024(3) -0.4917(2) 0.1248(2) 0.085 Uani 1 1 d . A .
H3G H -0.0289 -0.4935 0.1388 0.102 Uiso 1 1 calc R . .
C4G C 0.0022(3) -0.5312(3) 0.0939(3) 0.112 Uani 1 1 d . . .
H4G H -0.0284 -0.5596 0.0875 0.135 Uiso 1 1 calc R A .
C5G C 0.0487(3) -0.5265(3) 0.0733(3) 0.115 Uani 1 1 d . A .
H5G H 0.0499 -0.5523 0.0526 0.138 Uiso 1 1 calc R . .
C6G C 0.0924(3) -0.4855(3) 0.0825(2) 0.107 Uani 1 1 d . . .
H6G H 0.1230 -0.4832 0.0673 0.128 Uiso 1 1 calc R A .
C7G C 0.0438(2) -0.4117(2) 0.16817(17) 0.057 Uani 1 1 d . A .
C8G C 0.1091(2) -0.29052(19) 0.20207(17) 0.051 Uani 1 1 d . A .
C9G C 0.1054(2) -0.24729(19) 0.22873(16) 0.049 Uani 1 1 d . . .
C10G C 0.1508(2) -0.21152(19) 0.24889(17) 0.053 Uani 1 1 d . A .
H10G H 0.1846 -0.2149 0.2447 0.064 Uiso 1 1 calc R . .
C11G C 0.1480(2) -0.17116(19) 0.27486(17) 0.053 Uani 1 1 d . . .
H11G H 0.1797 -0.1471 0.2881 0.064 Uiso 1 1 calc R A .
C12G C 0.0990(2) -0.1656(2) 0.28178(18) 0.059 Uani 1 1 d . A .
C13G C 0.0531(2) -0.2016(2) 0.2612(2) 0.067 Uani 1 1 d . . .
H13G H 0.0193 -0.1984 0.2652 0.080 Uiso 1 1 calc R A .
C14G C 0.0565(2) -0.24179(19) 0.23497(18) 0.058 Uani 1 1 d . A .
H14G H 0.0251 -0.2657 0.2212 0.070 Uiso 1 1 calc R . .
C15G C 0.0947(2) -0.1231(2) 0.3104(2) 0.065 Uani 1 1 d . . .
C16G C 0.1292(3) -0.0756(2) 0.3087(2) 0.081 Uani 1 1 d . A .
H16G H 0.1557 -0.0687 0.2883 0.098 Uiso 1 1 calc R . .
C17G C 0.1246(3) -0.0369(3) 0.3378(3) 0.104 Uani 1 1 d . . .
H17G H 0.1492 -0.0042 0.3379 0.125 Uiso 1 1 calc R A .
C18G C 0.0844(3) -0.0466(3) 0.3663(3) 0.098 Uani 1 1 d . A .
H18G H 0.0810 -0.0201 0.3849 0.117 Uiso 1 1 calc R . .
C19G C 0.0503(3) -0.0928(3) 0.3679(3) 0.102 Uani 1 1 d . . .
H19G H 0.0234 -0.0991 0.3880 0.123 Uiso 1 1 calc R A .
C20G C 0.0546(3) -0.1319(3) 0.3394(2) 0.085 Uani 1 1 d . A .
H20G H 0.0301 -0.1646 0.3401 0.102 Uiso 1 1 calc R . .
C21G C 0.2071(3) -0.3382(3) 0.2500(2) 0.090 Uani 1 1 d . A .
C22G C 0.2560(3) -0.2939(3) 0.2469(3) 0.109 Uani 1 1 d . . .
Mn1H Mn 0.00592(3) -0.37656(3) 0.24319(3) 0.055 Uani 1 1 d . . .
O1H O -0.04712(14) -0.35194(14) 0.22002(12) 0.062 Uani 1 1 d . A .
O2H O -0.00186(15) -0.28607(16) 0.35180(12) 0.072 Uani 1 1 d . A .
O3H O 0.06044(13) -0.39570(12) 0.27645(11) 0.056 Uani 1 1 d . A .
O4H O -0.05386(16) -0.44181(15) 0.26965(14) 0.081 Uani 1 1 d D A .
N1H N 0.01685(16) -0.33322(15) 0.29686(13) 0.052 Uani 1 1 d . A .
N2H N 0.06123(17) -0.33306(16) 0.32638(13) 0.055 Uani 1 1 d . . .
C1H C -0.0740(2) -0.3269(2) 0.24151(19) 0.059 Uani 1 1 d . . .
C2H C -0.0592(2) -0.3060(2) 0.28612(18) 0.058 Uani 1 1 d . A .
C3H C -0.0909(2) -0.2801(2) 0.3043(2) 0.069 Uani 1 1 d . . .
H3H H -0.0805 -0.2644 0.3335 0.083 Uiso 1 1 calc R A .
C4H C -0.1357(2) -0.2765(2) 0.2823(2) 0.074 Uani 1 1 d . A .
H4H H -0.1568 -0.2598 0.2964 0.089 Uiso 1 1 calc R . .
C5H C -0.1507(2) -0.2975(2) 0.2385(2) 0.079 Uani 1 1 d . . .
H5H H -0.1816 -0.2949 0.2224 0.094 Uiso 1 1 calc R A .
C6H C -0.1194(2) -0.3222(2) 0.2189(2) 0.066 Uani 1 1 d . A .
H6H H -0.1294 -0.3364 0.1892 0.079 Uiso 1 1 calc R . .
C7H C -0.0128(2) -0.3083(2) 0.31262(17) 0.055 Uani 1 1 d . . .
C8H C 0.0806(2) -0.36702(19) 0.31255(16) 0.053 Uani 1 1 d . A .
C9H C 0.1265(2) -0.37419(19) 0.33867(17) 0.052 Uani 1 1 d . . .
C10H C 0.1669(2) -0.3338(2) 0.35976(17) 0.057 Uani 1 1 d . A .
H10H H 0.1657 -0.3008 0.3566 0.068 Uiso 1 1 calc R . .
C11H C 0.2089(2) -0.3412(2) 0.38525(18) 0.061 Uani 1 1 d . . .
H11H H 0.2358 -0.3133 0.3998 0.073 Uiso 1 1 calc R A .
C12H C 0.2122(2) -0.3890(2) 0.38990(18) 0.058 Uani 1 1 d . A .
C13H C 0.1718(2) -0.4287(2) 0.36779(18) 0.069 Uani 1 1 d . . .
H13H H 0.1735 -0.4616 0.3698 0.082 Uiso 1 1 calc R A .
C14H C 0.1296(2) -0.4216(2) 0.34309(18) 0.064 Uani 1 1 d . A .
H14H H 0.1023 -0.4495 0.3289 0.077 Uiso 1 1 calc R . .
C15H C 0.2565(2) -0.3969(2) 0.4179(2) 0.071 Uani 1 1 d . . .
C16H C 0.2772(3) -0.3682(2) 0.4566(2) 0.079 Uani 1 1 d . A .
H16H H 0.2633 -0.3424 0.4651 0.094 Uiso 1 1 calc R . .
C17H C 0.3184(3) -0.3757(3) 0.4838(3) 0.104 Uani 1 1 d . . .
H17H H 0.3309 -0.3567 0.5114 0.125 Uiso 1 1 calc R A .
C18H C 0.3409(3) -0.4114(3) 0.4700(3) 0.110 Uani 1 1 d . A .
H18H H 0.3704 -0.4154 0.4873 0.132 Uiso 1 1 calc R . .
C19H C 0.3204(3) -0.4409(3) 0.4312(3) 0.103 Uani 1 1 d . . .
H19H H 0.3349 -0.4660 0.4221 0.123 Uiso 1 1 calc R A .
C20H C 0.2788(2) -0.4337(2) 0.4059(2) 0.078 Uani 1 1 d . A .
H20H H 0.2646 -0.4543 0.3794 0.094 Uiso 1 1 calc R . .
C21H C -0.1066(9) -0.4699(8) 0.2480(8) 0.524 Uani 1 1 d D . .
C22H C -0.1166(5) -0.5189(5) 0.2183(4) 0.193 Uani 1 1 d D A .
Mn1I Mn 0.05682(3) -0.29225(3) 0.39270(3) 0.065 Uani 1 1 d . A .
O1I O 0.02025(16) -0.35493(17) 0.41291(14) 0.084 Uani 1 1 d . . .
O2I O 0.16856(16) -0.30894(14) 0.48992(13) 0.073 Uani 1 1 d . A .
O3I O 0.10446(14) -0.22765(14) 0.38070(11) 0.061 Uani 1 1 d . . .
O4I O 0.01774(19) -0.2614(2) 0.44410(15) 0.099 Uani 1 1 d . . .
N1I N 0.11751(19) -0.28890(16) 0.43341(14) 0.063 Uani 1 1 d . . .
N2I N 0.15960(17) -0.24443(16) 0.43478(14) 0.057 Uani 1 1 d . A .
C1I C 0.0404(3) -0.3871(3) 0.4338(2) 0.095 Uani 1 1 d . A .
C2I C 0.0902(3) -0.3731(3) 0.4582(2) 0.089 Uani 1 1 d . . .
C3I C 0.1082(4) -0.4093(3) 0.4803(3) 0.124 Uani 1 1 d . A .
H3I H 0.1422 -0.3996 0.4966 0.149 Uiso 1 1 calc R . .
C4I C 0.0760(5) -0.4588(4) 0.4781(5) 0.182 Uani 1 1 d . . .
H4I H 0.0874 -0.4832 0.4929 0.219 Uiso 1 1 calc R A .
C5I C 0.0257(5) -0.4720(4) 0.4532(5) 0.182 Uani 1 1 d . A .
H5I H 0.0035 -0.5058 0.4511 0.219 Uiso 1 1 calc R . .
C6I C 0.0089(4) -0.4376(3) 0.4326(3) 0.133 Uani 1 1 d . . .
H6I H -0.0253 -0.4477 0.4168 0.160 Uiso 1 1 calc R A .
C7I C 0.1270(3) -0.3210(2) 0.4616(2) 0.072 Uani 1 1 d . A .
C8I C 0.1498(2) -0.2157(2) 0.40470(16) 0.057 Uani 1 1 d . A .
C9I C 0.1932(2) -0.17017(19) 0.39682(16) 0.055 Uani 1 1 d . . .
C10I C 0.1846(3) -0.1239(2) 0.39641(19) 0.072 Uani 1 1 d . A .
H10I H 0.1507 -0.1211 0.4008 0.086 Uiso 1 1 calc R . .
C11I C 0.2275(2) -0.0816(2) 0.3893(2) 0.071 Uani 1 1 d . . .
H11I H 0.2223 -0.0498 0.3897 0.086 Uiso 1 1 calc R A .
C12I C 0.2752(3) -0.0844(2) 0.3819(2) 0.076 Uani 1 1 d . A .
C13I C 0.2833(3) -0.1308(2) 0.3830(2) 0.078 Uani 1 1 d . . .
H13I H 0.3175 -0.1331 0.3790 0.094 Uiso 1 1 calc R A .
C14I C 0.2422(2) -0.1737(2) 0.38982(19) 0.067 Uani 1 1 d . A .
H14I H 0.2480 -0.2052 0.3896 0.080 Uiso 1 1 calc R . .
C15I C 0.3191(3) -0.0393(3) 0.3738(3) 0.099 Uani 1 1 d . . .
C16I C 0.3095(4) -0.0025(3) 0.3495(3) 0.130 Uani 1 1 d . A .
H16I H 0.2744 -0.0073 0.3369 0.156 Uiso 1 1 calc R . .
C17I C 0.3498(6) 0.0425(4) 0.3422(5) 0.186 Uani 1 1 d . . .
H17I H 0.3410 0.0702 0.3310 0.223 Uiso 1 1 calc R A .
C18I C 0.3971(6) 0.0448(5) 0.3508(6) 0.219 Uani 1 1 d . A .
H18I H 0.4239 0.0711 0.3393 0.263 Uiso 1 1 calc R . .
C19I C 0.4130(5) 0.0096(5) 0.3771(5) 0.211 Uani 1 1 d . . .
H19I H 0.4492 0.0150 0.3868 0.253 Uiso 1 1 calc R A .
C20I C 0.3718(4) -0.0341(4) 0.3881(4) 0.169 Uani 1 1 d . A .
H20I H 0.3802 -0.0590 0.4048 0.202 Uiso 1 1 calc R . .
C21I C 0.0104(5) -0.2124(5) 0.4409(4) 0.168 Uani 1 1 d . A .
C22I C 0.0538(5) -0.1764(6) 0.4658(4) 0.194 Uani 1 1 d . . .
Mn1J Mn 0.21279(4) -0.23788(3) 0.49794(3) 0.060 Uani 1 1 d . . .
O1J O 0.26985(15) -0.24638(14) 0.47108(13) 0.069 Uani 1 1 d . A .
O2J O 0.31886(15) -0.09473(15) 0.51958(14) 0.076 Uani 1 1 d . A .
O3J O 0.16148(15) -0.21722(13) 0.52982(12) 0.066 Uani 1 1 d . A .
O4J O 0.24375(19) -0.25670(17) 0.56343(14) 0.093 Uani 1 1 d . A .
N1J N 0.24992(17) -0.16628(17) 0.50851(14) 0.059 Uani 1 1 d . A .
N2J N 0.22065(18) -0.13910(16) 0.52908(15) 0.062 Uani 1 1 d . . .
C1J C 0.3170(2) -0.2136(2) 0.46613(19) 0.065 Uani 1 1 d . . .
C2J C 0.3326(2) -0.1631(2) 0.48192(19) 0.067 Uani 1 1 d . A .
C3J C 0.3842(2) -0.1324(3) 0.4755(2) 0.083 Uani 1 1 d . . .
H3J H 0.3955 -0.0984 0.4866 0.100 Uiso 1 1 calc R A .
C4J C 0.4186(3) -0.1504(3) 0.4534(3) 0.098 Uani 1 1 d . A .
H4J H 0.4534 -0.1293 0.4496 0.117 Uiso 1 1 calc R . .
C5J C 0.4012(3) -0.2006(3) 0.4367(3) 0.098 Uani 1 1 d . . .
H5J H 0.4242 -0.2131 0.4207 0.118 Uiso 1 1 calc R A .
C6J C 0.3529(3) -0.2309(3) 0.4430(2) 0.088 Uani 1 1 d . A .
H6J H 0.3424 -0.2647 0.4317 0.106 Uiso 1 1 calc R . .
C7J C 0.2990(2) -0.1410(2) 0.50432(18) 0.061 Uani 1 1 d . . .
C8J C 0.1763(2) -0.1686(2) 0.53843(18) 0.061 Uani 1 1 d . A .
C9J C 0.1386(2) -0.1477(2) 0.55965(19) 0.066 Uani 1 1 d . . .
C10J C 0.1061(3) -0.1744(2) 0.5908(2) 0.079 Uani 1 1 d . A .
H10J H 0.1071 -0.2067 0.5978 0.095 Uiso 1 1 calc R . .
C11J C 0.0726(3) -0.1537(3) 0.6114(2) 0.088 Uani 1 1 d . . .
H11J H 0.0506 -0.1721 0.6324 0.106 Uiso 1 1 calc R A .
C12J C 0.0700(2) -0.1068(2) 0.6022(2) 0.073 Uani 1 1 d . A .
C13J C 0.1011(2) -0.0817(2) 0.5702(2) 0.078 Uani 1 1 d . . .
H13J H 0.0992 -0.0500 0.5623 0.094 Uiso 1 1 calc R A .
C14J C 0.1353(2) -0.1023(2) 0.5493(2) 0.068 Uani 1 1 d . A .
H14J H 0.1564 -0.0843 0.5275 0.082 Uiso 1 1 calc R . .
C15J C 0.0352(3) -0.0840(3) 0.6259(2) 0.090 Uani 1 1 d . . .
C16J C -0.0131(3) -0.1130(3) 0.6392(3) 0.104 Uani 1 1 d . A .
H16J H -0.0249 -0.1481 0.6325 0.124 Uiso 1 1 calc R . .
C17J C -0.0447(3) -0.0913(4) 0.6624(3) 0.111 Uani 1 1 d . . .
H17J H -0.0775 -0.1115 0.6717 0.133 Uiso 1 1 calc R A .
C18J C -0.0276(4) -0.0398(3) 0.6717(3) 0.118 Uani 1 1 d . A .
H18J H -0.0491 -0.0247 0.6870 0.142 Uiso 1 1 calc R . .
C19J C 0.0206(4) -0.0106(3) 0.6588(3) 0.122 Uani 1 1 d . . .
H19J H 0.0320 0.0246 0.6650 0.147 Uiso 1 1 calc R A .
C20J C 0.0523(3) -0.0327(3) 0.6368(2) 0.098 Uani 1 1 d . A .
H20J H 0.0860 -0.0126 0.6292 0.118 Uiso 1 1 calc R . .
C21J C 0.2678(6) -0.2899(5) 0.5704(4) 0.194 Uani 1 1 d . . .
C22J C 0.2346(5) -0.3419(5) 0.5819(5) 0.187 Uani 1 1 d . A .
Mn1K Mn 0.27831(4) -0.06033(3) 0.55183(3) 0.072 Uani 1 1 d . A .
O1K O 0.29022(17) -0.08385(16) 0.60741(14) 0.083 Uani 1 1 d . . .
O2K O 0.20466(17) 0.01707(14) 0.63027(13) 0.075 Uani 1 1 d . A .
O3K O 0.26136(17) -0.02886(15) 0.49978(14) 0.079 Uani 1 1 d . . .
O4K O 0.3578(2) 0.00026(18) 0.56288(19) 0.108 Uani 1 1 d D . .
N1K N 0.2414(2) -0.01900(17) 0.57798(16) 0.069 Uani 1 1 d . . .
N2K N 0.22381(19) 0.01144(17) 0.54850(16) 0.069 Uani 1 1 d . A .
C1K C 0.2748(3) -0.0746(2) 0.6471(2) 0.086 Uani 1 1 d . A .
C2K C 0.2447(3) -0.0422(2) 0.6544(2) 0.081 Uani 1 1 d . . .
C3K C 0.2319(3) -0.0353(3) 0.6983(2) 0.104 Uani 1 1 d . A .
H3K H 0.2118 -0.0135 0.7035 0.125 Uiso 1 1 calc R . .
C4K C 0.2466(4) -0.0580(4) 0.7335(3) 0.144 Uani 1 1 d . . .
H4K H 0.2377 -0.0521 0.7628 0.173 Uiso 1 1 calc R A .
C5K C 0.2766(4) -0.0917(4) 0.7246(3) 0.149 Uani 1 1 d . A .
H5K H 0.2876 -0.1084 0.7484 0.178 Uiso 1 1 calc R . .
C6K C 0.2889(4) -0.0996(3) 0.6822(2) 0.115 Uani 1 1 d . . .
H6K H 0.3075 -0.1225 0.6767 0.138 Uiso 1 1 calc R A .
C7K C 0.2293(3) -0.0135(2) 0.6198(2) 0.075 Uani 1 1 d . A .
C8K C 0.2359(3) 0.0030(2) 0.5079(2) 0.075 Uani 1 1 d . A .
C9K C 0.2231(3) 0.0317(2) 0.4709(2) 0.072 Uani 1 1 d . . .
C10K C 0.1761(3) 0.0409(2) 0.4692(2) 0.080 Uani 1 1 d . A .
H10K H 0.1512 0.0270 0.4900 0.095 Uiso 1 1 calc R . .
C11K C 0.1641(3) 0.0719(2) 0.43582(19) 0.075 Uani 1 1 d . . .
H11K H 0.1315 0.0790 0.4345 0.090 Uiso 1 1 calc R A .
C12K C 0.2011(3) 0.0912(2) 0.4055(2) 0.077 Uani 1 1 d . A .
C13K C 0.2472(3) 0.0778(2) 0.4075(2) 0.085 Uani 1 1 d . . .
H13K H 0.2719 0.0895 0.3860 0.102 Uiso 1 1 calc R A .
C14K C 0.2579(3) 0.0484(2) 0.4393(2) 0.080 Uani 1 1 d . A .
H14K H 0.2894 0.0395 0.4395 0.096 Uiso 1 1 calc R . .
C15K C 0.1921(3) 0.1263(3) 0.3726(2) 0.083 Uani 1 1 d . . .
C16K C 0.1751(3) 0.1660(3) 0.3863(3) 0.104 Uani 1 1 d . A .
H16K H 0.1685 0.1700 0.4166 0.125 Uiso 1 1 calc R . .
C17K C 0.1679(3) 0.1993(3) 0.3565(3) 0.119 Uani 1 1 d . . .
H17K H 0.1556 0.2258 0.3661 0.142 Uiso 1 1 calc R A .
C18K C 0.1780(4) 0.1947(4) 0.3133(3) 0.141 Uani 1 1 d . A .
H18K H 0.1731 0.2182 0.2931 0.170 Uiso 1 1 calc R . .
C19K C 0.1949(3) 0.1571(3) 0.2987(3) 0.106 Uani 1 1 d . . .
H19K H 0.2018 0.1543 0.2683 0.127 Uiso 1 1 calc R A .
C20K C 0.2023(3) 0.1222(3) 0.3284(2) 0.101 Uani 1 1 d . A .
H20K H 0.2144 0.0959 0.3181 0.122 Uiso 1 1 calc R . .
N3K N 0.4081(9) 0.0577(8) 0.5181(8) 0.240 Uiso 0.50 1 d PD . .
C21K C 0.3661(8) 0.0311(7) 0.5369(6) 0.149 Uiso 0.50 1 d PD A .
C22K C 0.4415(8) 0.0209(8) 0.5053(8) 0.159 Uiso 0.50 1 d PD A .
C23K C 0.4031(10) 0.0857(9) 0.4802(8) 0.188 Uiso 0.50 1 d PD A .
Mn1L Mn 0.20417(4) 0.07030(3) 0.58999(3) 0.072 Uani 1 1 d . . .
O1L O 0.13198(17) 0.04825(15) 0.57185(15) 0.081 Uani 1 1 d . A .
O2L O 0.19500(15) 0.18696(15) 0.51387(14) 0.075 Uani 1 1 d . A .
O3L O 0.27839(17) 0.10244(14) 0.60490(13) 0.075 Uani 1 1 d . A .
O4L O 0.1899(2) 0.11572(17) 0.64775(15) 0.097 Uani 1 1 d D A .
N1L N 0.21611(19) 0.12702(17) 0.55329(16) 0.070 Uani 1 1 d . A .
N2L N 0.26839(18) 0.15929(18) 0.55598(16) 0.066 Uani 1 1 d . . .
C1L C 0.1019(3) 0.0714(2) 0.5480(2) 0.079 Uani 1 1 d . . .
C2L C 0.1233(2) 0.1159(2) 0.5279(2) 0.073 Uani 1 1 d . A .
C3L C 0.0889(2) 0.1355(2) 0.5029(2) 0.077 Uani 1 1 d . . .
H3L H 0.1034 0.1663 0.4896 0.092 Uiso 1 1 calc R A .
C4L C 0.0360(3) 0.1124(3) 0.4969(2) 0.084 Uani 1 1 d . A .
H4L H 0.0134 0.1256 0.4789 0.101 Uiso 1 1 calc R . .
C5L C 0.0159(3) 0.0682(3) 0.5185(2) 0.090 Uani 1 1 d . . .
H5L H -0.0213 0.0520 0.5159 0.108 Uiso 1 1 calc R A .
C6L C 0.0479(2) 0.0476(3) 0.5431(2) 0.082 Uani 1 1 d . A .
H6L H 0.0330 0.0171 0.5568 0.099 Uiso 1 1 calc R . .
C7L C 0.1801(3) 0.1448(2) 0.5321(2) 0.074 Uani 1 1 d . . .
C8L C 0.2981(2) 0.1432(2) 0.58376(18) 0.065 Uani 1 1 d . A .
C9L C 0.3541(2) 0.1713(2) 0.59434(19) 0.064 Uani 1 1 d . . .
C10L C 0.3858(2) 0.1961(3) 0.5625(2) 0.079 Uani 1 1 d . A .
H10L H 0.3712 0.1939 0.5325 0.095 Uiso 1 1 calc R . .
C11L C 0.4385(3) 0.2240(2) 0.5737(2) 0.077 Uani 1 1 d . . .
H11L H 0.4588 0.2415 0.5512 0.093 Uiso 1 1 calc R A .
C12L C 0.4621(2) 0.2272(2) 0.6165(2) 0.068 Uani 1 1 d . A .
C13L C 0.4295(3) 0.2013(3) 0.6489(2) 0.089 Uani 1 1 d . . .
H13L H 0.4439 0.2025 0.6789 0.106 Uiso 1 1 calc R A .
C14L C 0.3776(3) 0.1746(2) 0.6371(2) 0.077 Uani 1 1 d . A .
H14L H 0.3568 0.1576 0.6595 0.092 Uiso 1 1 calc R . .
C15L C 0.5166(3) 0.2562(3) 0.6283(2) 0.081 Uani 1 1 d . . .
C16L C 0.5423(3) 0.2973(3) 0.6061(3) 0.094 Uani 1 1 d . A .
H16L H 0.5230 0.3087 0.5834 0.113 Uiso 1 1 calc R . .
C17L C 0.5972(3) 0.3228(3) 0.6165(3) 0.122 Uani 1 1 d . . .
H17L H 0.6140 0.3511 0.6007 0.146 Uiso 1 1 calc R A .
C18L C 0.6262(4) 0.3077(4) 0.6488(3) 0.146 Uani 1 1 d . A .
H18L H 0.6628 0.3255 0.6553 0.175 Uiso 1 1 calc R . .
C19L C 0.6026(3) 0.2665(5) 0.6720(3) 0.153 Uani 1 1 d . . .
H19L H 0.6226 0.2557 0.6945 0.184 Uiso 1 1 calc R A .
C20L C 0.5475(3) 0.2405(4) 0.6615(3) 0.127 Uani 1 1 d . A .
H20L H 0.5311 0.2119 0.6771 0.152 Uiso 1 1 calc R . .
C21L C 0.1695(6) 0.1024(4) 0.6857(3) 0.192 Uani 1 1 d D . .
C22L C 0.1987(12) 0.1467(8) 0.7169(6) 0.469 Uani 1 1 d D A .
Mn1M Mn 0.26827(4) 0.23133(3) 0.52179(3) 0.070 Uani 1 1 d . A .
O1M O 0.26440(17) 0.25994(16) 0.57820(14) 0.080 Uani 1 1 d . . .
O2M O 0.41655(18) 0.33888(19) 0.54116(14) 0.100 Uani 1 1 d . A .
O3M O 0.28493(15) 0.20899(14) 0.46517(13) 0.071 Uani 1 1 d . . .
O4M O 0.23294(19) 0.28510(18) 0.49120(16) 0.097 Uani 1 1 d D . .
N1M N 0.34020(19) 0.27497(19) 0.52120(16) 0.072 Uani 1 1 d . . .
N2M N 0.36616(19) 0.26847(17) 0.48284(15) 0.067 Uani 1 1 d . A .
C1M C 0.2990(3) 0.2961(4) 0.6026(2) 0.121 Uani 1 1 d . A .
C2M C 0.3489(3) 0.3225(4) 0.5910(3) 0.161 Uani 1 1 d . . .
C3M C 0.3837(5) 0.3621(7) 0.6187(4) 0.315 Uani 1 1 d . A .
H3M H 0.4193 0.3764 0.6118 0.378 Uiso 1 1 calc R . .
C4M C 0.3659(6) 0.3811(13) 0.6571(6) 0.593 Uani 1 1 d . . .
H4M H 0.3879 0.4105 0.6736 0.711 Uiso 1 1 calc R A .
C5M C 0.3161(5) 0.3557(8) 0.6696(5) 0.309 Uani 1 1 d . A .
H5M H 0.3046 0.3669 0.6959 0.370 Uiso 1 1 calc R . .
C6M C 0.2814(4) 0.3127(6) 0.6433(4) 0.201 Uani 1 1 d . . .
H6M H 0.2475 0.2953 0.6525 0.242 Uiso 1 1 calc R A .
C7M C 0.3706(3) 0.3118(3) 0.5493(2) 0.104 Uani 1 1 d . A .
C8M C 0.3333(2) 0.2322(2) 0.45621(19) 0.068 Uani 1 1 d . A .
C9M C 0.3542(2) 0.2173(2) 0.41519(19) 0.064 Uani 1 1 d . . .
C10M C 0.3231(2) 0.2066(2) 0.3746(2) 0.067 Uani 1 1 d . A .
H10M H 0.2878 0.2077 0.3726 0.081 Uiso 1 1 calc R . .
C11M C 0.3444(3) 0.1943(2) 0.3373(2) 0.072 Uani 1 1 d . . .
H11M H 0.3236 0.1881 0.3094 0.087 Uiso 1 1 calc R A .
C12M C 0.3949(3) 0.1908(3) 0.3388(2) 0.082 Uani 1 1 d . A .
C13M C 0.4246(3) 0.1997(3) 0.3799(3) 0.100 Uani 1 1 d . . .
H13M H 0.4593 0.1969 0.3823 0.120 Uiso 1 1 calc R A .
C14M C 0.4033(3) 0.2129(2) 0.4180(2) 0.081 Uani 1 1 d . A .
H14M H 0.4237 0.2188 0.4461 0.098 Uiso 1 1 calc R . .
C15M C 0.4186(3) 0.1774(3) 0.2978(3) 0.103 Uani 1 1 d . . .
C16M C 0.3876(4) 0.1437(3) 0.2645(2) 0.107 Uani 1 1 d . A .
H16M H 0.3510 0.1282 0.2675 0.129 Uiso 1 1 calc R . .
C17M C 0.4096(5) 0.1323(4) 0.2267(3) 0.146 Uani 1 1 d . . .
H17M H 0.3880 0.1104 0.2031 0.175 Uiso 1 1 calc R A .
C18M C 0.4622(6) 0.1529(8) 0.2242(5) 0.266 Uani 1 1 d . A .
H18M H 0.4779 0.1451 0.1988 0.320 Uiso 1 1 calc R . .
C19M C 0.4918(6) 0.1835(10) 0.2563(5) 0.371 Uani 1 1 d . . .
H19M H 0.5290 0.1959 0.2545 0.445 Uiso 1 1 calc R A .
C20M C 0.4707(4) 0.1989(6) 0.2937(4) 0.209 Uani 1 1 d . A .
H20M H 0.4924 0.2236 0.3153 0.250 Uiso 1 1 calc R . .
C21M C 0.2155(6) 0.2938(7) 0.4484(5) 0.242 Uani 1 1 d D A .
C22M C 0.1538(7) 0.2885(7) 0.4499(10) 0.476 Uani 1 1 d D . .
Mn1N Mn 0.43590(4) 0.33796(4) 0.47913(3) 0.072 Uani 1 1 d . . .
O1N O 0.48760(15) 0.30780(15) 0.48826(12) 0.074 Uani 1 1 d . A .
O2N O 0.48497(17) 0.34282(19) 0.35152(14) 0.091 Uani 1 1 d . A .
O3N O 0.38419(16) 0.36863(14) 0.46069(14) 0.075 Uani 1 1 d . A .
O4N O 0.49738(19) 0.41496(18) 0.49411(17) 0.103 Uani 1 1 d D A .
N1N N 0.44439(19) 0.33942(17) 0.41528(16) 0.067 Uani 1 1 d . A .
N2N N 0.4070(2) 0.35615(18) 0.39030(17) 0.074 Uani 1 1 d . . .
C1N C 0.5202(3) 0.2999(2) 0.4598(2) 0.075 Uani 1 1 d . . .
C2N C 0.5206(3) 0.3117(3) 0.4142(2) 0.080 Uani 1 1 d . A .
C3N C 0.5566(3) 0.3000(3) 0.3883(2) 0.104 Uani 1 1 d . . .
H3N H 0.5569 0.3077 0.3578 0.125 Uiso 1 1 calc R A .
C4N C 0.5913(4) 0.2778(4) 0.4057(2) 0.129 Uani 1 1 d . A .
H4N H 0.6166 0.2714 0.3877 0.155 Uiso 1 1 calc R . .
C5N C 0.5899(3) 0.2643(3) 0.4496(2) 0.102 Uani 1 1 d . . .
H5N H 0.6133 0.2477 0.4613 0.122 Uiso 1 1 calc R A .
C6N C 0.5559(3) 0.2747(3) 0.4753(2) 0.089 Uani 1 1 d . A .
H6N H 0.5554 0.2649 0.5052 0.107 Uiso 1 1 calc R . .
C7N C 0.4817(3) 0.3325(2) 0.3933(2) 0.076 Uani 1 1 d . . .
C8N C 0.3762(2) 0.3692(2) 0.4175(2) 0.074 Uani 1 1 d . A .
C9N C 0.3309(3) 0.3831(3) 0.4004(3) 0.087 Uani 1 1 d . . .
C10N C 0.3017(3) 0.3627(3) 0.3613(2) 0.098 Uani 1 1 d . A .
H10N H 0.3118 0.3401 0.3425 0.117 Uiso 1 1 calc R . .
C11N C 0.2541(3) 0.3769(3) 0.3491(3) 0.103 Uani 1 1 d . . .
H11N H 0.2322 0.3636 0.3223 0.124 Uiso 1 1 calc R A .
C12N C 0.2425(3) 0.4100(3) 0.3777(2) 0.083 Uani 1 1 d . A .
C13N C 0.2674(3) 0.4283(3) 0.4152(3) 0.117 Uani 1 1 d . . .
H13N H 0.2558 0.4493 0.4346 0.140 Uiso 1 1 calc R A .
C14N C 0.3124(3) 0.4157(3) 0.4260(4) 0.127 Uani 1 1 d . A .
H14N H 0.3329 0.4303 0.4531 0.153 Uiso 1 1 calc R . .
C15N C 0.1900(4) 0.4206(3) 0.3633(3) 0.113 Uani 1 1 d . . .
C16N C 0.1756(3) 0.4307(2) 0.3220(3) 0.098 Uani 1 1 d . A .
H16N H 0.1997 0.4315 0.3001 0.117 Uiso 1 1 calc R . .
C17N C 0.1307(4) 0.4398(3) 0.3085(3) 0.119 Uani 1 1 d . . .
H17N H 0.1231 0.4443 0.2779 0.143 Uiso 1 1 calc R A .
C18N C 0.0964(3) 0.4425(3) 0.3382(3) 0.120 Uani 1 1 d . A .
H18N H 0.0644 0.4489 0.3291 0.144 Uiso 1 1 calc R . .
C19N C 0.1094(4) 0.4355(3) 0.3843(4) 0.135 Uani 1 1 d . . .
H19O H 0.0867 0.4383 0.4065 0.163 Uiso 1 1 calc R A .
C20N C 0.1556(3) 0.4246(3) 0.3957(3) 0.116 Uani 1 1 d . A .
H20N H 0.1643 0.4197 0.4260 0.139 Uiso 1 1 calc R . .
C21N C 0.5281(6) 0.4383(8) 0.5350(5) 0.429 Uani 1 1 d D . .
C22N C 0.5623(3) 0.4875(3) 0.5237(7) 0.282 Uani 1 1 d D A .
Mn1O Mn 0.43710(4) 0.37316(4) 0.32127(3) 0.082 Uani 1 1 d . A .
O1O O 0.47398(17) 0.44019(18) 0.34280(16) 0.095 Uani 1 1 d . . .
O2O O 0.33809(17) 0.44637(15) 0.26267(14) 0.079 Uani 1 1 d . A .
O3O O 0.39515(17) 0.31088(17) 0.29021(13) 0.080 Uani 1 1 d . . .
O4O O 0.4942(2) 0.3889(2) 0.26782(17) 0.113 Uani 1 1 d . . .
N1O N 0.3835(2) 0.39591(18) 0.28904(17) 0.073 Uani 1 1 d . . .
N2O N 0.34690(19) 0.35824(17) 0.26013(16) 0.069 Uani 1 1 d . A .
C1O C 0.4581(3) 0.4806(3) 0.3382(3) 0.104 Uani 1 1 d . A .
C2O C 0.4125(3) 0.4832(3) 0.3153(2) 0.082 Uani 1 1 d . . .
C3O C 0.4005(3) 0.5270(3) 0.3132(3) 0.102 Uani 1 1 d . A .
H3O H 0.3687 0.5277 0.2972 0.122 Uiso 1 1 calc R . .
C4O C 0.4361(4) 0.5707(4) 0.3350(4) 0.141 Uani 1 1 d . . .
H4O H 0.4273 0.6007 0.3350 0.169 Uiso 1 1 calc R A .
C5O C 0.4813(4) 0.5708(4) 0.3555(4) 0.149 Uani 1 1 d . A .
H5O H 0.5053 0.6014 0.3686 0.179 Uiso 1 1 calc R . .
C6O C 0.4951(3) 0.5280(3) 0.3584(3) 0.130 Uani 1 1 d . . .
H6O H 0.5281 0.5290 0.3733 0.156 Uiso 1 1 calc R A .
C7O C 0.3760(2) 0.4392(2) 0.2870(2) 0.073 Uani 1 1 d . A .
C8O C 0.3556(3) 0.3150(2) 0.2640(2) 0.073 Uani 1 1 d . A .
C9O C 0.3202(3) 0.2709(2) 0.23713(19) 0.068 Uani 1 1 d . . .
C10O C 0.2680(2) 0.2666(2) 0.2284(2) 0.069 Uani 1 1 d . A .
H10O H 0.2553 0.2922 0.2394 0.083 Uiso 1 1 calc R . .
C11O C 0.2329(3) 0.2248(2) 0.2036(2) 0.080 Uani 1 1 d . . .
H11O H 0.1965 0.2219 0.1976 0.096 Uiso 1 1 calc R A .
C12O C 0.2524(3) 0.1876(2) 0.18779(19) 0.074 Uani 1 1 d . A .
C13O C 0.3066(3) 0.1932(3) 0.1974(2) 0.087 Uani 1 1 d . . .
H13O H 0.3204 0.1680 0.1872 0.104 Uiso 1 1 calc R A .
C14O C 0.3390(3) 0.2346(3) 0.2212(2) 0.081 Uani 1 1 d . A .
H14O H 0.3756 0.2384 0.2269 0.097 Uiso 1 1 calc R . .
C15O C 0.2152(3) 0.1415(3) 0.1638(2) 0.083 Uani 1 1 d . . .
C16O C 0.1707(3) 0.1456(4) 0.1387(3) 0.138 Uani 1 1 d . A .
H16O H 0.1642 0.1767 0.1367 0.166 Uiso 1 1 calc R . .
C17O C 0.1360(4) 0.1015(4) 0.1167(4) 0.172 Uani 1 1 d . . .
H17O H 0.1050 0.1030 0.0998 0.206 Uiso 1 1 calc R A .
C18O C 0.1452(3) 0.0560(3) 0.1185(4) 0.132 Uani 1 1 d . A .
H18O H 0.1207 0.0261 0.1046 0.159 Uiso 1 1 calc R . .
C19O C 0.1875(4) 0.0567(4) 0.1397(5) 0.193 Uani 1 1 d . . .
H19P H 0.1964 0.0267 0.1394 0.232 Uiso 1 1 calc R A .
C20O C 0.2232(4) 0.0995(4) 0.1640(5) 0.185 Uani 1 1 d . A .
H20O H 0.2537 0.0967 0.1808 0.222 Uiso 1 1 calc R . .
C21O C 0.4871(3) 0.3571(4) 0.2292(3) 0.132 Uani 1 1 d . A .
C22O C 0.5033(6) 0.3135(6) 0.2333(6) 0.154 Uiso 0.70 1 d P . .
C23O C 0.5445(8) 0.3625(8) 0.2121(7) 0.081 Uiso 0.30 1 d P A .
Mn1P Mn 0.30627(4) 0.39770(3) 0.21130(3) 0.071 Uani 1 1 d . . .
O1P O 0.23826(17) 0.37263(15) 0.22958(14) 0.079 Uani 1 1 d . A .
O2P O 0.23063(15) 0.31039(14) 0.09685(13) 0.069 Uani 1 1 d . . .
O3P O 0.37241(16) 0.41494(14) 0.18404(13) 0.073 Uani 1 1 d . A .
O4P O 0.28875(17) 0.46167(14) 0.17937(15) 0.082 Uani 1 1 d . A .
N1P N 0.28448(19) 0.35284(17) 0.15701(15) 0.063 Uani 1 1 d . A .
N2P N 0.32659(19) 0.35194(17) 0.13196(17) 0.068 Uani 1 1 d . . .
C1P C 0.1932(2) 0.3479(2) 0.2050(2) 0.072 Uani 1 1 d . . .
C2P C 0.1905(2) 0.3274(2) 0.1608(2) 0.068 Uani 1 1 d . A .
C3P C 0.1397(3) 0.3026(2) 0.1385(2) 0.077 Uani 1 1 d . . .
H3P H 0.1378 0.2897 0.1086 0.093 Uiso 1 1 calc R A .
C4P C 0.0942(3) 0.2966(3) 0.1574(3) 0.093 Uani 1 1 d . A .
H4P H 0.0608 0.2800 0.1414 0.111 Uiso 1 1 calc R . .
C5P C 0.0980(3) 0.3158(3) 0.2020(3) 0.101 Uani 1 1 d . . .
H5P H 0.0663 0.3115 0.2161 0.121 Uiso 1 1 calc R A .
C6P C 0.1445(3) 0.3397(3) 0.2251(3) 0.091 Uani 1 1 d . A .
H6P H 0.1452 0.3515 0.2552 0.109 Uiso 1 1 calc R . .
C7P C 0.2370(2) 0.3311(2) 0.1378(2) 0.065 Uani 1 1 d . A .
C8P C 0.3711(2) 0.3855(2) 0.1490(2) 0.068 Uani 1 1 d . A .
C9P C 0.4197(2) 0.3892(2) 0.1293(2) 0.069 Uani 1 1 d . . .
C10P C 0.4316(2) 0.3473(2) 0.11312(19) 0.068 Uani 1 1 d . A .
H10P H 0.4065 0.3151 0.1147 0.082 Uiso 1 1 calc R . .
C11P C 0.4785(2) 0.3513(2) 0.0950(2) 0.067 Uani 1 1 d . . .
H11P H 0.4849 0.3220 0.0839 0.080 Uiso 1 1 calc R A .
C12P C 0.5171(2) 0.3979(2) 0.0926(2) 0.072 Uani 1 1 d . A .
C13P C 0.5055(3) 0.4399(2) 0.1090(2) 0.078 Uani 1 1 d . . .
H13P H 0.5309 0.4720 0.1081 0.094 Uiso 1 1 calc R A .
C14P C 0.4590(3) 0.4356(2) 0.1262(2) 0.077 Uani 1 1 d . A .
H14P H 0.4526 0.4651 0.1366 0.093 Uiso 1 1 calc R . .
C15P C 0.5683(2) 0.4021(2) 0.0743(2) 0.074 Uani 1 1 d . . .
C16P C 0.5691(3) 0.3723(2) 0.0367(2) 0.079 Uani 1 1 d . A .
H16P H 0.5366 0.3496 0.0233 0.094 Uiso 1 1 calc R . .
C17P C 0.6145(3) 0.3747(2) 0.0189(3) 0.090 Uani 1 1 d . . .
H17P H 0.6133 0.3540 -0.0071 0.108 Uiso 1 1 calc R A .
C18P C 0.6631(3) 0.4066(3) 0.0374(3) 0.095 Uani 1 1 d . A .
H18P H 0.6952 0.4077 0.0250 0.114 Uiso 1 1 calc R . .
C19P C 0.6628(3) 0.4367(3) 0.0745(3) 0.099 Uani 1 1 d . . .
H19Q H 0.6953 0.4593 0.0879 0.119 Uiso 1 1 calc R A .
C20P C 0.6154(3) 0.4345(3) 0.0928(3) 0.089 Uani 1 1 d . A .
H20P H 0.6160 0.4558 0.1182 0.107 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
_geom_angle_publ_flag
O1A Mn1A O3A 170.29(18) . . ?
O1A Mn1A N1A 90.23(18) . . ?
O3A Mn1A N1A 80.26(17) . . ?
O1A Mn1A O2P 96.76(17) . . ?
O3A Mn1A O2P 92.74(16) . . ?
N1A Mn1A O2P 173.00(17) . . ?
O1A Mn1A O4A 88.21(17) . . ?
O3A Mn1A O4A 90.69(17) . . ?
N1A Mn1A O4A 95.43(19) . . ?
O2P Mn1A O4A 84.46(17) . . ?
O1A Mn1A N2P 88.54(17) . . ?
O3A Mn1A N2P 96.00(16) . . ?
N1A Mn1A N2P 106.31(19) . . ?
O2P Mn1A N2P 74.36(17) . . ?
O4A Mn1A N2P 158.03(18) . . ?
C1A O1A Mn1A 128.2(4) . . ?
C7A O2A Mn1B 118.1(3) . . ?
C8A O3A Mn1A 112.2(3) . . ?
C212 O4A C21A 54.2(8) . . ?
C212 O4A Mn1A 129.0(9) . . ?
C21A O4A Mn1A 126.2(6) . . ?
C7A N1A N2A 113.4(5) . . ?
C7A N1A Mn1A 131.7(4) . . ?
N2A N1A Mn1A 114.8(3) . . ?
C8A N2A N1A 109.2(5) . . ?
C8A N2A Mn1B 141.4(4) . . ?
N1A N2A Mn1B 107.5(3) . . ?
O1A C1A C2A 125.1(5) . . ?
O1A C1A C6A 117.3(5) . . ?
C2A C1A C6A 117.6(5) . . ?
C1A C2A C3A 120.1(6) . . ?
C1A C2A C7A 122.4(5) . . ?
C3A C2A C7A 117.5(6) . . ?
C4A C3A C2A 120.9(7) . . ?
C5A C4A C3A 120.6(6) . . ?
C4A C5A C6A 121.0(6) . . ?
C5A C6A C1A 119.8(6) . . ?
O2A C7A N1A 121.3(5) . . ?
O2A C7A C2A 119.2(5) . . ?
N1A C7A C2A 119.4(6) . . ?
N2A C8A O3A 123.2(5) . . ?
N2A C8A C9A 118.5(6) . . ?
O3A C8A C9A 118.3(5) . . ?
C14A C9A C10A 118.7(6) . . ?
C14A C9A C8A 118.9(5) . . ?
C10A C9A C8A 122.1(6) . . ?
C9A C10A C11A 119.8(7) . . ?
C12A C11A C10A 121.1(7) . . ?
C13A C12A C11A 116.7(6) . . ?
C13A C12A C15A 122.7(7) . . ?
C11A C12A C15A 120.4(6) . . ?
C12A C13A C14A 121.0(7) . . ?
C9A C14A C13A 121.9(6) . . ?
C20A C15A C16A 116.6(7) . . ?
C20A C15A C12A 121.5(7) . . ?
C16A C15A C12A 121.9(7) . . ?
C15A C16A C17A 120.7(9) . . ?
C18A C17A C16A 123.1(10) . . ?
C17A C18A C19A 115.6(10) . . ?
C18A C19A C20A 121.7(10) . . ?
C15A C20A C19A 121.2(9) . . ?
C22A N3A C21A 141.8(9) . . ?
C22A N3A C23A 103.7(9) . . ?
C21A N3A C23A 105.4(9) . . ?
O4A C21A N3A 118.1(9) . . ?
O1B Mn1B O3B 170.42(18) . . ?
O1B Mn1B N1B 91.02(19) . . ?
O3B Mn1B N1B 79.99(18) . . ?
O1B Mn1B O2A 96.73(18) . . ?
O3B Mn1B O2A 92.48(17) . . ?
N1B Mn1B O2A 171.21(18) . . ?
O1B Mn1B O4B 92.16(19) . . ?
O3B Mn1B O4B 85.68(18) . . ?
N1B Mn1B O4B 96.66(19) . . ?
O2A Mn1B O4B 87.21(19) . . ?
O1B Mn1B N2A 98.26(18) . . ?
O3B Mn1B N2A 86.70(17) . . ?
N1B Mn1B N2A 100.45(17) . . ?
O2A Mn1B N2A 74.40(16) . . ?
O4B Mn1B N2A 159.74(18) . . ?
C1B O1B Mn1B 129.9(4) . . ?
C7B O2B Mn1C 120.9(4) . . ?
C8B O3B Mn1B 113.4(3) . . ?
C21B O4B Mn1B 128.8(6) . . ?
C7B N1B N2B 113.9(5) . . ?
C7B N1B Mn1B 130.5(4) . . ?
N2B N1B Mn1B 115.2(3) . . ?
C8B N2B N1B 109.3(5) . . ?
C8B N2B Mn1C 139.0(4) . . ?
N1B N2B Mn1C 108.2(3) . . ?
O1B C1B C2B 125.4(5) . . ?
O1B C1B C6B 118.0(6) . . ?
C2B C1B C6B 116.6(6) . . ?
C1B C2B C3B 119.4(6) . . ?
C1B C2B C7B 122.3(5) . . ?
C3B C2B C7B 118.2(6) . . ?
C4B C3B C2B 121.8(7) . . ?
C3B C4B C5B 119.4(7) . . ?
C6B C5B C4B 120.0(7) . . ?
C5B C6B C1B 122.9(7) . . ?
O2B C7B N1B 122.6(5) . . ?
O2B C7B C2B 117.4(5) . . ?
N1B C7B C2B 120.0(5) . . ?
N2B C8B O3B 121.5(5) . . ?
N2B C8B C9B 119.4(5) . . ?
O3B C8B C9B 119.1(5) . . ?
C14B C9B C10B 118.1(6) . . ?
C14B C9B C8B 122.5(5) . . ?
C10B C9B C8B 119.4(6) . . ?
C11B C10B C9B 121.5(7) . . ?
C10B C11B C12B 120.0(6) . . ?
C13B C12B C11B 119.6(6) . . ?
C13B C12B C15B 119.4(6) . . ?
C11B C12B C15B 121.0(6) . . ?
C14B C13B C12B 119.1(6) . . ?
C9B C14B C13B 121.6(5) . . ?
C20B C15B C16B 117.0(7) . . ?
C20B C15B C12B 122.1(6) . . ?
C16B C15B C12B 120.9(7) . . ?
C17B C16B C15B 119.6(10) . . ?
C18B C17B C16B 123.5(10) . . ?
C17B C18B C19B 119.7(9) . . ?
C18B C19B C20B 118.8(12) . . ?
C15B C20B C19B 121.3(9) . . ?
O4B C21B C22B 113.0(8) . . ?
O1C Mn1C O3C 170.07(18) . . ?
O1C Mn1C N1C 89.90(19) . . ?
O3C Mn1C N1C 80.36(18) . . ?
O1C Mn1C O2B 96.50(18) . . ?
O3C Mn1C O2B 93.16(17) . . ?
N1C Mn1C O2B 173.20(18) . . ?
O1C Mn1C O4C 90.00(19) . . ?
O3C Mn1C O4C 88.94(18) . . ?
N1C Mn1C O4C 94.96(18) . . ?
O2B Mn1C O4C 82.79(17) . . ?
O1C Mn1C N2B 87.65(18) . . ?
O3C Mn1C N2B 97.23(17) . . ?
N1C Mn1C N2B 108.59(18) . . ?
O2B Mn1C N2B 74.08(17) . . ?
O4C Mn1C N2B 156.32(17) . . ?
C1C O1C Mn1C 130.7(4) . . ?
C7C O2C Mn1D 119.9(3) . . ?
C8C O3C Mn1C 113.3(3) . . ?
C21C O4C Mn1C 122.7(5) . . ?
C7C N1C N2C 112.5(5) . . ?
C7C N1C Mn1C 132.5(4) . . ?
N2C N1C Mn1C 115.0(3) . . ?
C8C N2C N1C 107.7(5) . . ?
C8C N2C Mn1D 143.2(4) . . ?
N1C N2C Mn1D 107.6(3) . . ?
O1C C1C C2C 116.4(7) . . ?
O1C C1C C6C 123.6(6) . . ?
C2C C1C C6C 119.9(7) . . ?
C1C C2C C3C 118.9(8) . . ?
C4C C3C C2C 122.3(8) . . ?
C3C C4C C5C 119.9(8) . . ?
C4C C5C C6C 120.2(7) . . ?
C5C C6C C1C 118.7(6) . . ?
C5C C6C C7C 117.1(6) . . ?
C1C C6C C7C 124.2(6) . . ?
O2C C7C N1C 121.4(5) . . ?
O2C C7C C6C 120.0(5) . . ?
N1C C7C C6C 118.6(6) . . ?
O3C C8C N2C 123.6(5) . . ?
O3C C8C C9C 118.2(5) . . ?
N2C C8C C9C 118.2(5) . . ?
C10C C9C C14C 118.8(5) . . ?
C10C C9C C8C 120.9(5) . . ?
C14C C9C C8C 120.3(5) . . ?
C9C C10C C11C 119.8(6) . . ?
C12C C11C C10C 122.1(6) . . ?
C11C C12C C13C 118.5(6) . . ?
C11C C12C C15C 122.3(5) . . ?
C13C C12C C15C 119.2(6) . . ?
C12C C13C C14C 118.5(6) . . ?
C9C C14C C13C 122.0(5) . . ?
C16C C15C C20C 120.3(6) . . ?
C16C C15C C12C 121.0(6) . . ?
C20C C15C C12C 118.7(6) . . ?
C15C C16C C17C 120.4(7) . . ?
C18C C17C C16C 120.2(8) . . ?
C19C C18C C17C 118.9(8) . . ?
C18C C19C C20C 122.8(8) . . ?
C19C C20C C15C 117.4(7) . . ?
O4C C21C C22C 110.9(15) . . ?
O1D Mn1D O3D 171.04(17) . . ?
O1D Mn1D O2C 96.85(18) . . ?
O3D Mn1D O2C 91.98(16) . . ?
O1D Mn1D N1D 91.01(19) . . ?
O3D Mn1D N1D 80.17(18) . . ?
O2C Mn1D N1D 172.11(19) . . ?
O1D Mn1D O4D 88.7(2) . . ?
O3D Mn1D O4D 89.8(2) . . ?
O2C Mn1D O4D 90.12(18) . . ?
N1D Mn1D O4D 90.74(19) . . ?
O1D Mn1D N2C 95.63(17) . . ?
O3D Mn1D N2C 88.18(17) . . ?
O2C Mn1D N2C 74.37(16) . . ?
N1D Mn1D N2C 104.26(18) . . ?
O4D Mn1D N2C 164.28(18) . . ?
C1D O1D Mn1D 130.3(4) . . ?
C7D O2D Mn1E 122.4(4) . . ?
C8D O3D Mn1D 113.7(3) . . ?
C21D O4D Mn1D 133.2(7) . . ?
C7D N1D N2D 116.4(5) . . ?
C7D N1D Mn1D 129.4(4) . . ?
N2D N1D Mn1D 113.7(3) . . ?
C8D N2D N1D 110.9(4) . . ?
C8D N2D Mn1E 140.0(4) . . ?
N1D N2D Mn1E 107.5(3) . . ?
O1D C1D C2D 118.8(6) . . ?
O1D C1D C6D 124.4(5) . . ?
C2D C1D C6D 116.8(6) . . ?
C3D C2D C1D 121.9(7) . . ?
C4D C3D C2D 120.9(7) . . ?
C3D C4D C5D 120.0(7) . . ?
C6D C5D C4D 121.0(6) . . ?
C5D C6D C1D 119.4(5) . . ?
C5D C6D C7D 118.1(5) . . ?
C1D C6D C7D 122.4(5) . . ?
O2D C7D N1D 119.5(6) . . ?
O2D C7D C6D 118.8(5) . . ?
N1D C7D C6D 121.7(6) . . ?
N2D C8D O3D 121.4(5) . . ?
N2D C8D C9D 121.3(5) . . ?
O3D C8D C9D 117.3(5) . . ?
C14D C9D C10D 118.9(6) . . ?
C14D C9D C8D 122.0(5) . . ?
C10D C9D C8D 119.1(5) . . ?
C11D C10D C9D 120.3(6) . . ?
C12D C11D C10D 120.9(6) . . ?
C13D C12D C11D 118.5(6) . . ?
C13D C12D C15D 120.5(5) . . ?
C11D C12D C15D 120.8(6) . . ?
C12D C13D C14D 119.9(5) . . ?
C9D C14D C13D 121.3(5) . . ?
C20D C15D C16D 116.6(7) . . ?
C20D C15D C12D 120.9(7) . . ?
C16D C15D C12D 122.2(6) . . ?
C17D C16D C15D 121.1(9) . . ?
C16D C17D C18D 119.6(11) . . ?
C19D C18D C17D 118.0(9) . . ?
C18D C19D C20D 120.7(10) . . ?
C15D C20D C19D 123.7(10) . . ?
O4D C21D C22D 114.8(15) . . ?
O1E Mn1E O3E 170.14(17) . . ?
O1E Mn1E N1E 90.03(18) . . ?
O3E Mn1E N1E 80.18(17) . . ?
O1E Mn1E O2D 96.27(17) . . ?
O3E Mn1E O2D 93.58(16) . . ?
N1E Mn1E O2D 172.95(17) . . ?
O1E Mn1E O4E 91.67(18) . . ?
O3E Mn1E O4E 90.85(17) . . ?
N1E Mn1E O4E 97.76(17) . . ?
O2D Mn1E O4E 78.93(15) . . ?
O1E Mn1E N2D 88.46(17) . . ?
O3E Mn1E N2D 93.62(17) . . ?
N1E Mn1E N2D 109.27(17) . . ?
O2D Mn1E N2D 74.19(16) . . ?
O4E Mn1E N2D 152.96(15) . . ?
C1E O1E Mn1E 129.9(4) . . ?
C7E O2E Mn1F 118.1(3) . . ?
C8E O3E Mn1E 113.4(3) . . ?
C21E O4E Mn1E 126.0(4) . . ?
C7E N1E N2E 112.3(4) . . ?
C7E N1E Mn1E 133.0(4) . . ?
N2E N1E Mn1E 114.7(3) . . ?
C8E N2E N1E 109.6(4) . . ?
C8E N2E Mn1F 139.7(4) . . ?
N1E N2E Mn1F 108.4(3) . . ?
O1E C1E C2E 125.1(5) . . ?
O1E C1E C6E 116.9(6) . . ?
C2E C1E C6E 118.0(6) . . ?
C3E C2E C1E 119.2(6) . . ?
C3E C2E C7E 117.3(6) . . ?
C1E C2E C7E 123.5(6) . . ?
C2E C3E C4E 121.8(7) . . ?
C5E C4E C3E 118.6(7) . . ?
C6E C5E C4E 121.0(7) . . ?
C5E C6E C1E 121.3(7) . . ?
O2E C7E N1E 122.1(5) . . ?
O2E C7E C2E 119.5(5) . . ?
N1E C7E C2E 118.5(5) . . ?
N2E C8E O3E 122.0(5) . . ?
N2E C8E C9E 117.1(5) . . ?
O3E C8E C9E 120.8(5) . . ?
C14E C9E C10E 118.2(5) . . ?
C14E C9E C8E 119.7(5) . . ?
C10E C9E C8E 122.1(5) . . ?
C11E C10E C9E 120.6(6) . . ?
C12E C11E C10E 121.9(6) . . ?
C11E C12E C13E 119.1(5) . . ?
C11E C12E C15E 123.6(6) . . ?
C13E C12E C15E 117.3(6) . . ?
C14E C13E C12E 119.0(6) . . ?
C9E C14E C13E 121.2(6) . . ?
C20E C15E C16E 118.4(7) . . ?
C20E C15E C12E 123.0(7) . . ?
C16E C15E C12E 118.5(7) . . ?
C17E C16E C15E 118.7(7) . . ?
C18E C17E C16E 121.6(8) . . ?
C19E C18E C17E 119.6(9) . . ?
C18E C19E C20E 122.9(10) . . ?
C15E C20E C19E 118.7(8) . . ?
O4E C21E C22E 109.2(6) . . ?
O1F Mn1F O3F 170.69(16) . . ?
O1F Mn1F N1F 90.55(18) . . ?
O3F Mn1F N1F 80.30(17) . . ?
O1F Mn1F O2E 98.65(17) . . ?
O3F Mn1F O2E 90.60(16) . . ?
N1F Mn1F O2E 169.93(17) . . ?
O1F Mn1F O4F 89.21(18) . . ?
O3F Mn1F O4F 90.01(17) . . ?
N1F Mn1F O4F 95.99(18) . . ?
O2E Mn1F O4F 88.27(17) . . ?
O1F Mn1F N2E 95.81(17) . . ?
O3F Mn1F N2E 87.66(16) . . ?
N1F Mn1F N2E 100.71(17) . . ?
O2E Mn1F N2E 74.41(16) . . ?
O4F Mn1F N2E 162.49(17) . . ?
C1F O1F Mn1F 128.9(4) . . ?
C7F O2F Mn1G 120.0(3) . . ?
C8F O3F Mn1F 112.8(3) . . ?
C21F O4F Mn1F 125.4(5) . . ?
C7F N1F N2F 114.1(4) . . ?
C7F N1F Mn1F 130.3(4) . . ?
N2F N1F Mn1F 114.9(3) . . ?
C8F N2F N1F 109.9(4) . . ?
C8F N2F Mn1G 136.0(4) . . ?
N1F N2F Mn1G 108.3(3) . . ?
O1F C1F C2F 125.2(5) . . ?
O1F C1F C6F 117.2(5) . . ?
C2F C1F C6F 117.5(5) . . ?
C1F C2F C3F 119.0(5) . . ?
C1F C2F C7F 122.9(5) . . ?
C3F C2F C7F 118.1(5) . . ?
C4F C3F C2F 121.6(6) . . ?
C3F C4F C5F 119.6(6) . . ?
C6F C5F C4F 120.5(6) . . ?
C5F C6F C1F 121.7(6) . . ?
O2F C7F N1F 121.4(5) . . ?
O2F C7F C2F 118.5(5) . . ?
N1F C7F C2F 120.1(5) . . ?
N2F C8F O3F 121.4(5) . . ?
N2F C8F C9F 120.9(5) . . ?
O3F C8F C9F 117.7(5) . . ?
C14F C9F C10F 117.6(6) . . ?
C14F C9F C8F 123.1(5) . . ?
C10F C9F C8F 119.2(6) . . ?
C11F C10F C9F 120.9(6) . . ?
C10F C11F C12F 122.3(6) . . ?
C11F C12F C13F 115.9(6) . . ?
C11F C12F C15F 123.6(6) . . ?
C13F C12F C15F 120.5(6) . . ?
C14F C13F C12F 122.1(6) . . ?
C13F C14F C9F 121.1(5) . . ?
C20F C15F C16F 118.9(6) . . ?
C20F C15F C12F 121.5(5) . . ?
C16F C15F C12F 119.6(6) . . ?
C15F C16F C17F 120.5(8) . . ?
C18F C17F C16F 118.3(8) . . ?
C19F C18F C17F 120.1(8) . . ?
C18F C19F C20F 121.1(8) . . ?
C15F C20F C19F 120.8(6) . . ?
O4F C21F C22F 110.4(8) . . ?
O1G Mn1G O3G 168.91(16) . . ?
O1G Mn1G O2F 96.24(17) . . ?
O3G Mn1G O2F 93.92(16) . . ?
O1G Mn1G N1G 90.12(18) . . ?
O3G Mn1G N1G 79.72(16) . . ?
O2F Mn1G N1G 173.63(17) . . ?
O1G Mn1G O4G 86.43(16) . . ?
O3G Mn1G O4G 89.85(15) . . ?
O2F Mn1G O4G 86.00(15) . . ?
N1G Mn1G O4G 94.14(16) . . ?
O1G Mn1G N2F 86.35(16) . . ?
O3G Mn1G N2F 100.62(16) . . ?
O2F Mn1G N2F 74.98(16) . . ?
N1G Mn1G N2F 105.82(17) . . ?
O4G Mn1G N2F 158.77(15) . . ?
C1G O1G Mn1G 127.8(3) . . ?
C7G O2G Mn1H 118.1(3) . . ?
C8G O3G Mn1G 113.2(3) . . ?
C21G O4G Mn1G 125.1(4) . . ?
C7G N1G N2G 113.6(4) . . ?
C7G N1G Mn1G 131.2(4) . . ?
N2G N1G Mn1G 115.1(3) . . ?
C8G N2G N1G 108.6(4) . . ?
C8G N2G Mn1H 142.3(3) . . ?
N1G N2G Mn1H 107.0(3) . . ?
O1G C1G C2G 124.6(5) . . ?
O1G C1G C6G 118.5(6) . . ?
C2G C1G C6G 116.7(6) . . ?
C1G C2G C3G 120.8(5) . . ?
C1G C2G C7G 122.5(5) . . ?
C3G C2G C7G 116.7(5) . . ?
C2G C3G C4G 121.3(7) . . ?
C5G C4G C3G 117.6(8) . . ?
C6G C5G C4G 120.9(7) . . ?
C5G C6G C1G 122.8(7) . . ?
O2G C7G N1G 122.4(5) . . ?
O2G C7G C2G 119.0(5) . . ?
N1G C7G C2G 118.6(5) . . ?
N2G C8G O3G 122.9(5) . . ?
N2G C8G C9G 118.6(5) . . ?
O3G C8G C9G 118.4(4) . . ?
C14G C9G C10G 118.6(5) . . ?
C14G C9G C8G 120.7(5) . . ?
C10G C9G C8G 120.7(4) . . ?
C11G C10G C9G 121.5(5) . . ?
C10G C11G C12G 120.4(5) . . ?
C11G C12G C13G 118.1(5) . . ?
C11G C12G C15G 121.6(5) . . ?
C13G C12G C15G 120.3(5) . . ?
C14G C13G C12G 120.9(5) . . ?
C9G C14G C13G 120.6(5) . . ?
C16G C15G C20G 119.5(6) . . ?
C16G C15G C12G 121.4(6) . . ?
C20G C15G C12G 119.1(5) . . ?
C15G C16G C17G 119.1(7) . . ?
C18G C17G C16G 120.2(7) . . ?
C19G C18G C17G 121.1(7) . . ?
C18G C19G C20G 119.4(8) . . ?
C15G C20G C19G 120.6(7) . . ?
O4G C21G C22G 107.8(6) . . ?
O1H Mn1H O3H 170.25(15) . . ?
O1H Mn1H N1H 90.48(16) . . ?
O3H Mn1H N1H 79.88(16) . . ?
O1H Mn1H O2G 96.40(15) . . ?
O3H Mn1H O2G 93.29(15) . . ?
N1H Mn1H O2G 172.87(17) . . ?
O1H Mn1H O4H 91.65(17) . . ?
O3H Mn1H O4H 87.84(16) . . ?
N1H Mn1H O4H 95.41(17) . . ?
O2G Mn1H O4H 86.29(15) . . ?
O1H Mn1H N2G 97.51(16) . . ?
O3H Mn1H N2G 86.13(15) . . ?
N1H Mn1H N2G 102.60(16) . . ?
O2G Mn1H N2G 74.71(15) . . ?
O4H Mn1H N2G 159.67(16) . . ?
C1H O1H Mn1H 128.7(3) . . ?
C7H O2H Mn1I 121.4(3) . . ?
C8H O3H Mn1H 113.0(3) . . ?
C21H O4H Mn1H 126.6(10) . . ?
C7H N1H N2H 114.8(4) . . ?
C7H N1H Mn1H 130.6(4) . . ?
N2H N1H Mn1H 114.1(3) . . ?
C8H N2H N1H 109.9(4) . . ?
C8H N2H Mn1I 138.1(4) . . ?
N1H N2H Mn1I 107.9(3) . . ?
O1H C1H C6H 117.5(5) . . ?
O1H C1H C2H 123.6(5) . . ?
C6H C1H C2H 118.9(5) . . ?
C3H C2H C1H 117.4(5) . . ?
C3H C2H C7H 118.9(5) . . ?
C1H C2H C7H 123.6(5) . . ?
C4H C3H C2H 123.3(6) . . ?
C3H C4H C5H 119.4(6) . . ?
C6H C5H C4H 118.9(6) . . ?
C1H C6H C5H 122.1(6) . . ?
O2H C7H N1H 121.4(5) . . ?
O2H C7H C2H 118.4(5) . . ?
N1H C7H C2H 120.2(5) . . ?
N2H C8H O3H 122.1(5) . . ?
N2H C8H C9H 119.3(5) . . ?
O3H C8H C9H 118.7(5) . . ?
C14H C9H C10H 118.7(5) . . ?
C14H C9H C8H 120.1(5) . . ?
C10H C9H C8H 121.2(5) . . ?
C11H C10H C9H 120.6(5) . . ?
C10H C11H C12H 121.1(5) . . ?
C11H C12H C13H 117.2(5) . . ?
C11H C12H C15H 120.9(5) . . ?
C13H C12H C15H 121.8(5) . . ?
C14H C13H C12H 121.9(5) . . ?
C13H C14H C9H 120.5(5) . . ?
C16H C15H C20H 117.6(6) . . ?
C16H C15H C12H 120.8(5) . . ?
C20H C15H C12H 121.6(5) . . ?
C15H C16H C17H 121.6(6) . . ?
C18H C17H C16H 119.2(7) . . ?
C19H C18H C17H 119.9(7) . . ?
C20H C19H C18H 119.4(7) . . ?
C19H C20H C15H 122.1(7) . . ?
O4H C21H C22H 121.9(16) . . ?
O1I Mn1I N1I 89.67(19) . . ?
O1I Mn1I O3I 169.29(17) . . ?
N1I Mn1I O3I 79.69(17) . . ?
O1I Mn1I O2H 96.98(19) . . ?
N1I Mn1I O2H 172.52(19) . . ?
O3I Mn1I O2H 93.58(17) . . ?
O1I Mn1I O4I 85.3(2) . . ?
N1I Mn1I O4I 93.46(19) . . ?
O3I Mn1I O4I 94.10(18) . . ?
O2H Mn1I O4I 83.70(16) . . ?
O1I Mn1I N2H 87.69(18) . . ?
N1I Mn1I N2H 109.64(17) . . ?
O3I Mn1I N2H 96.91(15) . . ?
O2H Mn1I N2H 74.20(15) . . ?
O4I Mn1I N2H 155.82(17) . . ?
C1I O1I Mn1I 128.4(4) . . ?
C7I O2I Mn1J 118.3(4) . . ?
C8I O3I Mn1I 113.0(3) . . ?
C21I O4I Mn1I 121.6(6) . . ?
C7I N1I N2I 112.5(5) . . ?
C7I N1I Mn1I 132.2(4) . . ?
N2I N1I Mn1I 115.3(3) . . ?
C8I N2I N1I 110.0(4) . . ?
C8I N2I Mn1J 138.8(4) . . ?
N1I N2I Mn1J 109.1(3) . . ?
O1I C1I C2I 123.9(6) . . ?
O1I C1I C6I 118.3(7) . . ?
C2I C1I C6I 117.8(8) . . ?
C1I C2I C3I 120.5(7) . . ?
C1I C2I C7I 122.6(6) . . ?
C3I C2I C7I 116.9(6) . . ?
C4I C3I C2I 119.8(8) . . ?
C3I C4I C5I 118.6(10) . . ?
C6I C5I C4I 121.2(9) . . ?
C5I C6I C1I 122.1(9) . . ?
O2I C7I N1I 122.0(5) . . ?
O2I C7I C2I 119.4(6) . . ?
N1I C7I C2I 118.5(6) . . ?
O3I C8I N2I 121.8(5) . . ?
O3I C8I C9I 120.7(5) . . ?
N2I C8I C9I 117.5(5) . . ?
C14I C9I C10I 120.3(5) . . ?
C14I C9I C8I 119.3(5) . . ?
C10I C9I C8I 120.4(5) . . ?
C9I C10I C11I 118.1(6) . . ?
C12I C11I C10I 122.4(6) . . ?
C11I C12I C13I 118.7(6) . . ?
C11I C12I C15I 120.9(6) . . ?
C13I C12I C15I 120.4(7) . . ?
C14I C13I C12I 121.1(6) . . ?
C9I C14I C13I 119.4(6) . . ?
C16I C15I C20I 117.8(8) . . ?
C16I C15I C12I 120.5(8) . . ?
C20I C15I C12I 121.5(7) . . ?
C15I C16I C17I 122.9(10) . . ?
C18I C17I C16I 118.4(12) . . ?
C17I C18I C19I 123.3(12) . . ?
C18I C19I C20I 117.3(12) . . ?
C15I C20I C19I 118.7(11) . . ?
C22I C21I O4I 108.4(10) . . ?
O1J Mn1J O3J 169.76(17) . . ?
O1J Mn1J N1J 90.69(18) . . ?
O3J Mn1J N1J 79.34(17) . . ?
O1J Mn1J O2I 95.51(18) . . ?
O3J Mn1J O2I 94.49(17) . . ?
N1J Mn1J O2I 173.79(19) . . ?
O1J Mn1J O4J 90.85(18) . . ?
O3J Mn1J O4J 87.55(17) . . ?
N1J Mn1J O4J 93.89(18) . . ?
O2I Mn1J O4J 86.48(17) . . ?
O1J Mn1J N2I 96.77(16) . . ?
O3J Mn1J N2I 88.06(16) . . ?
N1J Mn1J N2I 104.59(17) . . ?
O2I Mn1J N2I 74.28(16) . . ?
O4J Mn1J N2I 159.86(17) . . ?
C1J O1J Mn1J 130.1(4) . . ?
C7J O2J Mn1K 122.6(4) . . ?
C8J O3J Mn1J 112.3(3) . . ?
C21J O4J Mn1J 127.1(6) . . ?
C7J N1J N2J 114.9(4) . . ?
C7J N1J Mn1J 129.9(4) . . ?
N2J N1J Mn1J 114.7(3) . . ?
C8J N2J N1J 110.2(4) . . ?
C8J N2J Mn1K 139.0(4) . . ?
N1J N2J Mn1K 107.9(3) . . ?
O1J C1J C2J 123.7(5) . . ?
O1J C1J C6J 117.4(6) . . ?
C2J C1J C6J 118.9(6) . . ?
C3J C2J C1J 118.3(6) . . ?
C3J C2J C7J 117.9(6) . . ?
C1J C2J C7J 123.8(5) . . ?
C4J C3J C2J 121.6(7) . . ?
C3J C4J C5J 118.7(7) . . ?
C6J C5J C4J 121.2(7) . . ?
C5J C6J C1J 121.3(7) . . ?
N1J C7J O2J 121.0(5) . . ?
N1J C7J C2J 120.9(5) . . ?
O2J C7J C2J 118.1(5) . . ?
N2J C8J O3J 123.3(5) . . ?
N2J C8J C9J 119.3(5) . . ?
O3J C8J C9J 117.5(5) . . ?
C14J C9J C10J 118.9(6) . . ?
C14J C9J C8J 120.6(5) . . ?
C10J C9J C8J 120.5(5) . . ?
C11J C10J C9J 119.7(6) . . ?
C10J C11J C12J 121.9(6) . . ?
C13J C12J C11J 117.5(6) . . ?
C13J C12J C15J 121.1(6) . . ?
C11J C12J C15J 121.3(6) . . ?
C12J C13J C14J 121.0(6) . . ?
C9J C14J C13J 120.9(6) . . ?
C16J C15J C20J 118.7(6) . . ?
C16J C15J C12J 121.7(6) . . ?
C20J C15J C12J 119.6(6) . . ?
C15J C16J C17J 121.0(7) . . ?
C18J C17J C16J 119.3(8) . . ?
C19J C18J C17J 120.3(7) . . ?
C18J C19J C20J 120.0(8) . . ?
C19J C20J C15J 120.7(7) . . ?
O4J C21J C22J 118.1(12) . . ?
O1K Mn1K O3K 170.63(18) . . ?
O1K Mn1K N1K 90.73(19) . . ?
O3K Mn1K N1K 79.95(19) . . ?
O1K Mn1K O2J 96.06(19) . . ?
O3K Mn1K O2J 93.16(18) . . ?
N1K Mn1K O2J 171.95(19) . . ?
O1K Mn1K O4K 90.1(2) . . ?
O3K Mn1K O4K 89.5(2) . . ?
N1K Mn1K O4K 93.2(2) . . ?
O2J Mn1K O4K 82.55(18) . . ?
O1K Mn1K N2J 89.01(18) . . ?
O3K Mn1K N2J 95.23(17) . . ?
N1K Mn1K N2J 111.17(19) . . ?
O2J Mn1K N2J 73.38(16) . . ?
O4K Mn1K N2J 155.67(18) . . ?
C1K O1K Mn1K 130.5(4) . . ?
C7K O2K Mn1L 118.5(4) . . ?
C8K O3K Mn1K 113.7(4) . . ?
C21K O4K Mn1K 115.9(12) . . ?
C7K N1K N2K 112.8(5) . . ?
C7K N1K Mn1K 131.4(4) . . ?
N2K N1K Mn1K 115.7(3) . . ?
C8K N2K N1K 109.2(5) . . ?
C8K N2K Mn1L 140.3(4) . . ?
N1K N2K Mn1L 107.9(3) . . ?
O1K C1K C6K 116.3(6) . . ?
O1K C1K C2K 123.9(6) . . ?
C6K C1K C2K 119.8(6) . . ?
C3K C2K C1K 117.7(6) . . ?
C3K C2K C7K 118.6(6) . . ?
C1K C2K C7K 123.6(6) . . ?
C4K C3K C2K 123.7(7) . . ?
C3K C4K C5K 117.1(8) . . ?
C6K C5K C4K 120.4(8) . . ?
C5K C6K C1K 121.2(7) . . ?
O2K C7K N1K 121.2(6) . . ?
O2K C7K C2K 119.0(6) . . ?
N1K C7K C2K 119.8(6) . . ?
O3K C8K N2K 121.3(6) . . ?
O3K C8K C9K 118.8(5) . . ?
N2K C8K C9K 119.8(6) . . ?
C10K C9K C14K 120.9(6) . . ?
C10K C9K C8K 118.3(6) . . ?
C14K C9K C8K 120.8(6) . . ?
C9K C10K C11K 119.9(6) . . ?
C12K C11K C10K 118.7(6) . . ?
C11K C12K C13K 118.5(6) . . ?
C11K C12K C15K 120.6(6) . . ?
C13K C12K C15K 121.0(6) . . ?
C14K C13K C12K 121.9(6) . . ?
C13K C14K C9K 120.0(7) . . ?
C20K C15K C16K 117.9(7) . . ?
C20K C15K C12K 121.9(7) . . ?
C16K C15K C12K 120.2(6) . . ?
C17K C16K C15K 120.7(8) . . ?
C18K C17K C16K 120.5(9) . . ?
C19K C18K C17K 121.0(8) . . ?
C18K C19K C20K 119.9(8) . . ?
C15K C20K C19K 120.0(8) . . ?
C21K N3K C23K 121(2) . . ?
C21K N3K C22K 107.6(18) . . ?
C23K N3K C22K 108.3(18) . . ?
O4K C21K N3K 135(2) . . ?
O1L Mn1L O3L 171.18(18) . . ?
O1L Mn1L N1L 91.8(2) . . ?
O3L Mn1L N1L 79.65(19) . . ?
O1L Mn1L O2K 97.63(19) . . ?
O3L Mn1L O2K 90.89(17) . . ?
N1L Mn1L O2K 170.5(2) . . ?
O1L Mn1L O4L 90.18(19) . . ?
O3L Mn1L O4L 87.63(18) . . ?
N1L Mn1L O4L 90.53(19) . . ?
O2K Mn1L O4L 89.31(17) . . ?
O1L Mn1L N2K 95.66(19) . . ?
O3L Mn1L N2K 88.84(18) . . ?
N1L Mn1L N2K 105.14(19) . . ?
O2K Mn1L N2K 74.17(17) . . ?
O4L Mn1L N2K 163.05(17) . . ?
C1L O1L Mn1L 129.9(4) . . ?
C7L O2L Mn1M 122.1(4) . . ?
C8L O3L Mn1L 113.8(4) . . ?
C21L O4L Mn1L 131.2(5) . . ?
C7L N1L N2L 114.6(5) . . ?
C7L N1L Mn1L 128.6(4) . . ?
N2L N1L Mn1L 115.5(4) . . ?
C8L N2L N1L 109.7(5) . . ?
C8L N2L Mn1M 140.3(4) . . ?
N1L N2L Mn1M 108.2(3) . . ?
O1L C1L C6L 116.8(6) . . ?
O1L C1L C2L 123.4(6) . . ?
C6L C1L C2L 119.8(7) . . ?
C1L C2L C3L 118.6(6) . . ?
C1L C2L C7L 123.9(6) . . ?
C3L C2L C7L 117.4(6) . . ?
C4L C3L C2L 122.6(6) . . ?
C3L C4L C5L 117.0(7) . . ?
C6L C5L C4L 122.4(6) . . ?
C5L C6L C1L 119.4(7) . . ?
O2L C7L N1L 120.4(6) . . ?
O2L C7L C2L 118.5(6) . . ?
N1L C7L C2L 121.1(5) . . ?
N2L C8L O3L 121.4(5) . . ?
N2L C8L C9L 121.0(5) . . ?
O3L C8L C9L 117.5(5) . . ?
C14L C9L C10L 117.0(6) . . ?
C14L C9L C8L 120.7(5) . . ?
C10L C9L C8L 122.3(5) . . ?
C9L C10L C11L 121.3(6) . . ?
C12L C11L C10L 121.7(6) . . ?
C11L C12L C13L 116.7(6) . . ?
C11L C12L C15L 122.0(6) . . ?
C13L C12L C15L 121.3(6) . . ?
C14L C13L C12L 120.5(6) . . ?
C13L C14L C9L 122.9(6) . . ?
C16L C15L C20L 117.0(7) . . ?
C16L C15L C12L 122.4(7) . . ?
C20L C15L C12L 120.4(7) . . ?
C15L C16L C17L 120.9(8) . . ?
C18L C17L C16L 121.4(9) . . ?
C17L C18L C19L 120.2(9) . . ?
C18L C19L C20L 118.6(10) . . ?
C15L C20L C19L 121.9(9) . . ?
O4L C21L C22L 102.1(12) . . ?
O1M Mn1M O3M 170.09(18) . . ?
O1M Mn1M N1M 89.9(2) . . ?
O3M Mn1M N1M 80.21(19) . . ?
O1M Mn1M O2L 96.76(18) . . ?
O3M Mn1M O2L 93.14(17) . . ?
N1M Mn1M O2L 172.50(19) . . ?
O1M Mn1M O4M 88.66(19) . . ?
O3M Mn1M O4M 93.03(18) . . ?
N1M Mn1M O4M 94.0(2) . . ?
O2L Mn1M O4M 82.85(18) . . ?
O1M Mn1M N2L 88.21(18) . . ?
O3M Mn1M N2L 94.07(17) . . ?
N1M Mn1M N2L 109.49(19) . . ?
O2L Mn1M N2L 74.22(17) . . ?
O4M Mn1M N2L 156.31(17) . . ?
C1M O1M Mn1M 130.4(4) . . ?
C7M O2M Mn1N 118.3(4) . . ?
C8M O3M Mn1M 113.2(4) . . ?
C21M O4M Mn1M 136.7(7) . . ?
C7M N1M N2M 112.1(5) . . ?
C7M N1M Mn1M 132.4(5) . . ?
N2M N1M Mn1M 115.5(4) . . ?
C8M N2M N1M 108.6(5) . . ?
C8M N2M Mn1N 139.5(4) . . ?
N1M N2M Mn1N 107.8(3) . . ?
O1M C1M C2M 125.3(7) . . ?
O1M C1M C6M 116.4(7) . . ?
C2M C1M C6M 118.0(8) . . ?
C1M C2M C3M 122.0(8) . . ?
C1M C2M C7M 123.9(7) . . ?
C3M C2M C7M 114.1(8) . . ?
C2M C3M C4M 120.5(10) . . ?
C5M C4M C3M 118.5(16) . . ?
C4M C5M C6M 121.2(12) . . ?
C5M C6M C1M 119.2(10) . . ?
O2M C7M N1M 122.6(6) . . ?
O2M C7M C2M 119.4(7) . . ?
N1M C7M C2M 118.0(7) . . ?
O3M C8M N2M 122.5(5) . . ?
O3M C8M C9M 120.4(5) . . ?
N2M C8M C9M 117.0(5) . . ?
C14M C9M C10M 120.0(6) . . ?
C14M C9M C8M 119.2(6) . . ?
C10M C9M C8M 120.8(6) . . ?
C11M C10M C9M 118.8(6) . . ?
C10M C11M C12M 122.5(6) . . ?
C11M C12M C13M 118.0(6) . . ?
C11M C12M C15M 122.7(6) . . ?
C13M C12M C15M 119.3(7) . . ?
C12M C13M C14M 119.7(7) . . ?
C9M C14M C13M 120.8(6) . . ?
C20M C15M C16M 119.6(8) . . ?
C20M C15M C12M 119.4(8) . . ?
C16M C15M C12M 121.0(7) . . ?
C15M C16M C17M 120.6(9) . . ?
C18M C17M C16M 118.7(11) . . ?
C19M C18M C17M 120.7(11) . . ?
C18M C19M C20M 122.5(14) . . ?
C15M C20M C19M 117.7(11) . . ?
O4M C21M C22M 105.8(13) . . ?
O1N Mn1N O3N 171.62(18) . . ?
O1N Mn1N N1N 91.22(19) . . ?
O3N Mn1N N1N 80.4(2) . . ?
O1N Mn1N O2M 97.8(2) . . ?
O3N Mn1N O2M 90.6(2) . . ?
N1N Mn1N O2M 170.7(2) . . ?
O1N Mn1N N2M 96.31(18) . . ?
O3N Mn1N N2M 85.36(17) . . ?
N1N Mn1N N2M 102.58(19) . . ?
O2M Mn1N N2M 74.22(18) . . ?
O1N Mn1N O4N 90.83(18) . . ?
O3N Mn1N O4N 89.81(17) . . ?
N1N Mn1N O4N 92.6(2) . . ?
O2M Mn1N O4N 89.6(2) . . ?
N2M Mn1N O4N 163.02(19) . . ?
C1N O1N Mn1N 128.6(4) . . ?
C7N O2N Mn1O 121.3(4) . . ?
C8N O3N Mn1N 113.6(4) . . ?
C21N O4N Mn1N 130.9(8) . . ?
C7N N1N N2N 115.4(5) . . ?
C7N N1N Mn1N 130.1(4) . . ?
N2N N1N Mn1N 114.0(4) . . ?
C8N N2N N1N 109.7(5) . . ?
C8N N2N Mn1O 139.6(4) . . ?
N1N N2N Mn1O 107.2(3) . . ?
O1N C1N C6N 117.2(6) . . ?
O1N C1N C2N 126.1(6) . . ?
C6N C1N C2N 116.6(6) . . ?
C3N C2N C1N 119.2(6) . . ?
C3N C2N C7N 119.3(6) . . ?
C1N C2N C7N 121.4(6) . . ?
C4N C3N C2N 121.3(7) . . ?
C3N C4N C5N 120.1(7) . . ?
C6N C5N C4N 120.3(7) . . ?
C5N C6N C1N 122.4(7) . . ?
N1N C7N O2N 121.0(6) . . ?
N1N C7N C2N 121.1(6) . . ?
O2N C7N C2N 117.9(5) . . ?
O3N C8N N2N 121.5(6) . . ?
O3N C8N C9N 117.0(6) . . ?
N2N C8N C9N 121.4(7) . . ?
C10N C9N C14N 116.7(8) . . ?
C10N C9N C8N 122.7(7) . . ?
C14N C9N C8N 120.4(8) . . ?
C9N C10N C11N 117.8(8) . . ?
C12N C11N C10N 117.7(7) . . ?
C13N C12N C11N 126.5(8) . . ?
C13N C12N C15N 119.1(7) . . ?
C11N C12N C15N 114.0(7) . . ?
C12N C13N C14N 115.2(8) . . ?
C13N C14N C9N 125.9(9) . . ?
C16N C15N C20N 114.8(9) . . ?
C16N C15N C12N 125.1(7) . . ?
C20N C15N C12N 119.9(8) . . ?
C15N C16N C17N 126.7(9) . . ?
C16N C17N C18N 119.9(9) . . ?
C17N C18N C19N 118.3(9) . . ?
C20N C19N C18N 118.7(9) . . ?
C19N C20N C15N 121.4(10) . . ?
O4N C21N C22N 105.9(12) . . ?
O1O Mn1O O3O 169.36(19) . . ?
O1O Mn1O O2N 96.9(2) . . ?
O3O Mn1O O2N 92.6(2) . . ?
O1O Mn1O N1O 89.6(2) . . ?
O3O Mn1O N1O 81.00(19) . . ?
O2N Mn1O N1O 173.4(2) . . ?
O1O Mn1O O4O 84.7(2) . . ?
O3O Mn1O O4O 91.3(2) . . ?
O2N Mn1O O4O 85.86(18) . . ?
N1O Mn1O O4O 95.8(2) . . ?
O1O Mn1O N2N 89.7(2) . . ?
O3O Mn1O N2N 97.48(18) . . ?
O2N Mn1O N2N 74.46(18) . . ?
N1O Mn1O N2N 104.6(2) . . ?
O4O Mn1O N2N 158.72(19) . . ?
C1O O1O Mn1O 127.8(5) . . ?
C7O O2O Mn1P 116.9(4) . . ?
C8O O3O Mn1O 113.0(4) . . ?
C21O O4O Mn1O 122.6(5) . . ?
C7O N1O N2O 113.3(5) . . ?
C7O N1O Mn1O 133.3(5) . . ?
N2O N1O Mn1O 113.3(4) . . ?
C8O N2O N1O 110.9(5) . . ?
C8O N2O Mn1P 140.2(4) . . ?
N1O N2O Mn1P 106.7(3) . . ?
O1O C1O C2O 127.8(7) . . ?
O1O C1O C6O 115.8(7) . . ?
C2O C1O C6O 116.3(7) . . ?
C1O C2O C3O 122.3(7) . . ?
C1O C2O C7O 121.3(7) . . ?
C3O C2O C7O 116.1(6) . . ?
C2O C3O C4O 118.9(8) . . ?
C5O C4O C3O 121.3(9) . . ?
C4O C5O C6O 121.9(9) . . ?
C5O C6O C1O 119.2(8) . . ?
O2O C7O N1O 123.3(6) . . ?
O2O C7O C2O 117.4(6) . . ?
N1O C7O C2O 119.3(6) . . ?
O3O C8O N2O 121.7(6) . . ?
O3O C8O C9O 119.7(5) . . ?
N2O C8O C9O 118.6(6) . . ?
C14O C9O C10O 120.1(6) . . ?
C14O C9O C8O 120.8(6) . . ?
C10O C9O C8O 119.1(6) . . ?
C9O C10O C11O 120.9(6) . . ?
C12O C11O C10O 118.6(6) . . ?
C11O C12O C13O 119.0(6) . . ?
C11O C12O C15O 119.6(6) . . ?
C13O C12O C15O 121.3(6) . . ?
C14O C13O C12O 119.9(6) . . ?
C13O C14O C9O 121.4(7) . . ?
C20O C15O C16O 119.3(8) . . ?
C20O C15O C12O 122.9(8) . . ?
C16O C15O C12O 117.8(7) . . ?
C15O C16O C17O 116.6(10) . . ?
C18O C17O C16O 122.6(10) . . ?
C19O C18O C17O 115.8(9) . . ?
C18O C19O C20O 124.2(10) . . ?
C15O C20O C19O 121.2(10) . . ?
O4O C21O C22O 117.3(10) . . ?
O4O C21O C23O 108.6(10) . . ?
C22O C21O C23O 65.5(10) . . ?
C21O C22O C23O 62.5(11) . . ?
C21O C23O C22O 52.0(9) . . ?
O1P Mn1P O3P 170.14(18) . . ?
O1P Mn1P N1P 90.2(2) . . ?
O3P Mn1P N1P 80.01(18) . . ?
O1P Mn1P O2O 97.88(19) . . ?
O3P Mn1P O2O 91.94(18) . . ?
N1P Mn1P O2O 171.94(19) . . ?
O1P Mn1P O4P 92.83(17) . . ?
O3P Mn1P O4P 88.92(17) . . ?
N1P Mn1P O4P 94.48(17) . . ?
O2O Mn1P O4P 85.00(17) . . ?
O1P Mn1P N2O 97.42(18) . . ?
O3P Mn1P N2O 84.39(17) . . ?
N1P Mn1P N2O 105.38(18) . . ?
O2O Mn1P N2O 73.86(17) . . ?
O4P Mn1P N2O 157.53(18) . . ?
C1P O1P Mn1P 128.6(4) . . ?
C7P O2P Mn1A 121.6(4) . . ?
C8P O3P Mn1P 113.1(4) . . ?
C7P N1P N2P 116.2(5) . . ?
C7P N1P Mn1P 128.7(4) . . ?
N2P N1P Mn1P 114.0(4) . . ?
C8P N2P N1P 110.4(5) . . ?
C8P N2P Mn1A 137.3(4) . . ?
N1P N2P Mn1A 107.8(3) . . ?
O1P C1P C2P 124.2(6) . . ?
O1P C1P C6P 118.0(6) . . ?
C2P C1P C6P 117.7(6) . . ?
C3P C2P C1P 118.1(5) . . ?
C3P C2P C7P 119.0(6) . . ?
C1P C2P C7P 122.9(6) . . ?
C4P C3P C2P 123.4(7) . . ?
C3P C4P C5P 117.5(7) . . ?
C6P C5P C4P 122.4(7) . . ?
C5P C6P C1P 120.8(7) . . ?
N1P C7P O2P 119.9(5) . . ?
N1P C7P C2P 121.5(6) . . ?
O2P C7P C2P 118.6(5) . . ?
O3P C8P N2P 121.7(5) . . ?
O3P C8P C9P 119.1(5) . . ?
N2P C8P C9P 119.3(6) . . ?
C10P C9P C14P 115.7(6) . . ?
C10P C9P C8P 122.5(5) . . ?
C14P C9P C8P 121.8(6) . . ?
C11P C10P C9P 122.0(5) . . ?
C10P C11P C12P 121.0(6) . . ?
C13P C12P C11P 117.1(6) . . ?
C13P C12P C15P 121.8(5) . . ?
C11P C12P C15P 121.1(6) . . ?
C14P C13P C12P 121.4(6) . . ?
C13P C14P C9P 122.8(6) . . ?
C20P C15P C16P 118.0(6) . . ?
C20P C15P C12P 122.5(7) . . ?
C16P C15P C12P 119.5(6) . . ?
C17P C16P C15P 121.7(7) . . ?
C16P C17P C18P 121.7(8) . . ?
C19P C18P C17P 117.2(7) . . ?
C18P C19P C20P 121.1(7) . . ?
C15P C20P C19P 120.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1A O1A 1.884(4) . ?
Mn1A O3A 1.921(4) . ?
Mn1A N1A 1.926(5) . ?
Mn1A O2P 1.949(4) . ?
Mn1A O4A 2.239(4) . ?
Mn1A N2P 2.297(5) . ?
O1A C1A 1.330(6) . ?
O2A C7A 1.297(7) . ?
O2A Mn1B 1.983(4) . ?
O3A C8A 1.315(6) . ?
O4A C212 1.085(12) . ?
O4A C21A 1.170(10) . ?
N1A C7A 1.321(7) . ?
N1A N2A 1.419(6) . ?
N2A C8A 1.277(7) . ?
N2A Mn1B 2.254(5) . ?
C1A C2A 1.390(8) . ?
C1A C6A 1.427(8) . ?
C2A C3A 1.398(8) . ?
C2A C7A 1.485(8) . ?
C3A C4A 1.376(8) . ?
C4A C5A 1.328(9) . ?
C5A C6A 1.406(9) . ?
C8A C9A 1.486(8) . ?
C9A C14A 1.312(8) . ?
C9A C10A 1.367(8) . ?
C10A C11A 1.412(10) . ?
C11A C12A 1.393(10) . ?
C12A C13A 1.344(9) . ?
C12A C15A 1.475(8) . ?
C13A C14A 1.431(9) . ?
C15A C20A 1.316(10) . ?
C15A C16A 1.348(10) . ?
C16A C17A 1.405(11) . ?
C17A C18A 1.311(13) . ?
C18A C19A 1.329(14) . ?
C19A C20A 1.427(12) . ?
N3A C22A 1.419(9) . ?
N3A C21A 1.423(10) . ?
N3A C23A 1.450(12) . ?
Mn1B O1B 1.847(4) . ?
Mn1B O3B 1.916(4) . ?
Mn1B N1B 1.951(5) . ?
Mn1B O4B 2.225(5) . ?
O1B C1B 1.317(7) . ?
O2B C7B 1.289(6) . ?
O2B Mn1C 1.958(4) . ?
O3B C8B 1.329(7) . ?
O4B C21B 1.381(11) . ?
N1B C7B 1.306(7) . ?
N1B N2B 1.411(6) . ?
N2B C8B 1.316(7) . ?
N2B Mn1C 2.303(5) . ?
C1B C2B 1.409(8) . ?
C1B C6B 1.429(8) . ?
C2B C3B 1.413(8) . ?
C2B C7B 1.479(8) . ?
C3B C4B 1.356(9) . ?
C4B C5B 1.406(10) . ?
C5B C6B 1.341(9) . ?
C8B C9B 1.454(8) . ?
C9B C14B 1.383(8) . ?
C9B C10B 1.400(8) . ?
C10B C11B 1.360(9) . ?
C11B C12B 1.400(9) . ?
C12B C13B 1.396(8) . ?
C12B C15B 1.467(9) . ?
C13B C14B 1.389(8) . ?
C15B C20B 1.362(11) . ?
C15B C16B 1.431(10) . ?
C16B C17B 1.371(12) . ?
C17B C18B 1.314(16) . ?
C18B C19B 1.384(16) . ?
C19B C20B 1.436(12) . ?
C21B C22B 1.581(14) . ?
Mn1C O1C 1.863(4) . ?
Mn1C O3C 1.930(4) . ?
Mn1C N1C 1.936(5) . ?
Mn1C O4C 2.238(4) . ?
O1C C1C 1.320(7) . ?
O2C C7C 1.279(6) . ?
O2C Mn1D 1.955(4) . ?
O3C C8C 1.288(6) . ?
O4C C21C 1.428(16) . ?
N1C C7C 1.330(7) . ?
N1C N2C 1.444(6) . ?
N2C C8C 1.324(7) . ?
N2C Mn1D 2.265(5) . ?
C1C C2C 1.368(9) . ?
C1C C6C 1.420(9) . ?
C2C C3C 1.385(12) . ?
C3C C4C 1.340(12) . ?
C4C C5C 1.380(11) . ?
C5C C6C 1.386(9) . ?
C6C C7C 1.447(8) . ?
C8C C9C 1.488(8) . ?
C9C C10C 1.364(8) . ?
C9C C14C 1.367(7) . ?
C10C C11C 1.406(8) . ?
C11C C12C 1.353(8) . ?
C12C C13C 1.404(8) . ?
C12C C15C 1.507(8) . ?
C13C C14C 1.410(8) . ?
C15C C16C 1.367(9) . ?
C15C C20C 1.421(9) . ?
C16C C17C 1.396(9) . ?
C17C C18C 1.391(11) . ?
C18C C19C 1.363(11) . ?
C19C C20C 1.394(9) . ?
C21C C22C 1.430(16) . ?
Mn1D O1D 1.853(4) . ?
Mn1D O3D 1.918(4) . ?
Mn1D N1D 1.957(5) . ?
Mn1D O4D 2.247(5) . ?
O1D C1D 1.332(7) . ?
O2D C7D 1.304(7) . ?
O2D Mn1E 1.964(4) . ?
O3D C8D 1.314(6) . ?
O4D C21D 1.232(13) . ?
N1D C7D 1.314(7) . ?
N1D N2D 1.415(6) . ?
N2D C8D 1.299(6) . ?
N2D Mn1E 2.304(5) . ?
C1D C2D 1.409(8) . ?
C1D C6D 1.422(8) . ?
C2D C3D 1.355(9) . ?
C3D C4D 1.344(9) . ?
C4D C5D 1.387(8) . ?
C5D C6D 1.378(8) . ?
C6D C7D 1.456(8) . ?
C8D C9D 1.462(8) . ?
C9D C14D 1.353(8) . ?
C9D C10D 1.387(8) . ?
C10D C11D 1.382(8) . ?
C11D C12D 1.380(8) . ?
C12D C13D 1.378(8) . ?
C12D C15D 1.489(8) . ?
C13D C14D 1.399(8) . ?
C15D C20D 1.352(10) . ?
C15D C16D 1.386(10) . ?
C16D C17D 1.375(11) . ?
C17D C18D 1.427(16) . ?
C18D C19D 1.328(16) . ?
C19D C20D 1.367(11) . ?
C21D C22D 1.460(18) . ?
Mn1E O1E 1.875(4) . ?
Mn1E O3E 1.921(4) . ?
Mn1E N1E 1.931(4) . ?
Mn1E O4E 2.242(4) . ?
O1E C1E 1.329(7) . ?
O2E C7E 1.282(6) . ?
O2E Mn1F 1.977(4) . ?
O3E C8E 1.304(6) . ?
O4E C21E 1.436(7) . ?
N1E C7E 1.335(7) . ?
N1E N2E 1.419(6) . ?
N2E C8E 1.301(7) . ?
N2E Mn1F 2.248(5) . ?
C1E C2E 1.405(8) . ?
C1E C6E 1.408(8) . ?
C2E C3E 1.386(9) . ?
C2E C7E 1.465(8) . ?
C3E C4E 1.388(9) . ?
C4E C5E 1.374(10) . ?
C5E C6E 1.366(10) . ?
C8E C9E 1.475(8) . ?
C9E C14E 1.383(7) . ?
C9E C10E 1.396(7) . ?
C10E C11E 1.375(8) . ?
C11E C12E 1.355(8) . ?
C12E C13E 1.412(8) . ?
C12E C15E 1.509(9) . ?
C13E C14E 1.401(8) . ?
C15E C20E 1.385(10) . ?
C15E C16E 1.421(9) . ?
C16E C17E 1.393(9) . ?
C17E C18E 1.345(11) . ?
C18E C19E 1.328(12) . ?
C19E C20E 1.393(11) . ?
C21E C22E 1.482(11) . ?
Mn1F O1F 1.855(4) . ?
Mn1F O3F 1.932(4) . ?
Mn1F N1F 1.939(4) . ?
Mn1F O4F 2.221(4) . ?
O1F C1F 1.315(7) . ?
O2F C7F 1.311(6) . ?
O2F Mn1G 1.948(4) . ?
O3F C8F 1.326(6) . ?
O4F C21F 1.404(10) . ?
N1F C7F 1.313(7) . ?
N1F N2F 1.414(6) . ?
N2F C8F 1.316(7) . ?
N2F Mn1G 2.269(4) . ?
C1F C2F 1.405(8) . ?
C1F C6F 1.432(8) . ?
C2F C3F 1.437(8) . ?
C2F C7F 1.452(8) . ?
C3F C4F 1.343(8) . ?
C4F C5F 1.416(9) . ?
C5F C6F 1.352(8) . ?
C8F C9F 1.436(8) . ?
C9F C14F 1.400(8) . ?
C9F C10F 1.402(8) . ?
C10F C11F 1.363(8) . ?
C11F C12F 1.408(9) . ?
C12F C13F 1.413(8) . ?
C12F C15F 1.486(8) . ?
C13F C14F 1.360(7) . ?
C15F C20F 1.347(8) . ?
C15F C16F 1.361(9) . ?
C16F C17F 1.421(12) . ?
C17F C18F 1.379(12) . ?
C18F C19F 1.322(10) . ?
C19F C20F 1.396(8) . ?
C21F C22F 1.525(16) . ?
Mn1G O1G 1.859(4) . ?
Mn1G O3G 1.923(4) . ?
Mn1G N1G 1.950(4) . ?
Mn1G O4G 2.266(4) . ?
O1G C1G 1.323(7) . ?
O2G C7G 1.287(6) . ?
O2G Mn1H 1.965(3) . ?
O3G C8G 1.308(6) . ?
O4G C21G 1.437(7) . ?
N1G C7G 1.317(7) . ?
N1G N2G 1.415(5) . ?
N2G C8G 1.304(6) . ?
N2G Mn1H 2.269(4) . ?
C1G C2G 1.398(8) . ?
C1G C6G 1.431(9) . ?
C2G C3G 1.399(8) . ?
C2G C7G 1.486(7) . ?
C3G C4G 1.425(9) . ?
C4G C5G 1.400(10) . ?
C5G C6G 1.363(11) . ?
C8G C9G 1.470(7) . ?
C9G C14G 1.386(7) . ?
C9G C10G 1.390(7) . ?
C10G C11G 1.384(7) . ?
C11G C12G 1.395(7) . ?
C12G C13G 1.405(8) . ?
C12G C15G 1.491(8) . ?
C13G C14G 1.389(8) . ?
C15G C16G 1.373(8) . ?
C15G C20G 1.397(8) . ?
C16G C17G 1.416(9) . ?
C17G C18G 1.388(10) . ?
C18G C19G 1.340(10) . ?
C19G C20G 1.413(9) . ?
C21G C22G 1.510(10) . ?
Mn1H O1H 1.865(4) . ?
Mn1H O3H 1.930(3) . ?
Mn1H N1H 1.937(4) . ?
Mn1H O4H 2.241(4) . ?
O1H C1H 1.337(6) . ?
O2H C7H 1.283(6) . ?
O2H Mn1I 1.974(4) . ?
O3H C8H 1.304(6) . ?
O4H C21H 1.468(18) . ?
N1H C7H 1.315(6) . ?
N1H N2H 1.425(6) . ?
N2H C8H 1.294(6) . ?
N2H Mn1I 2.296(4) . ?
C1H C6H 1.388(7) . ?
C1H C2H 1.422(7) . ?
C2H C3H 1.406(7) . ?
C2H C7H 1.442(7) . ?
C3H C4H 1.357(8) . ?
C4H C5H 1.400(8) . ?
C5H C6H 1.394(8) . ?
C8H C9H 1.477(7) . ?
C9H C14H 1.377(7) . ?
C9H C10H 1.393(7) . ?
C10H C11H 1.384(7) . ?
C11H C12H 1.392(7) . ?
C12H C13H 1.393(8) . ?
C12H C15H 1.478(8) . ?
C13H C14H 1.375(7) . ?
C15H C16H 1.368(8) . ?
C15H C20H 1.399(8) . ?
C16H C17H 1.396(8) . ?
C17H C18H 1.391(10) . ?
C18H C19H 1.381(10) . ?
C19H C20H 1.371(9) . ?
C21H C22H 1.561(16) . ?
Mn1I O1I 1.881(4) . ?
Mn1I N1I 1.931(5) . ?
Mn1I O3I 1.932(4) . ?
Mn1I O4I 2.224(4) . ?
O1I C1I 1.345(8) . ?
O2I C7I 1.294(7) . ?
O2I Mn1J 1.978(4) . ?
O3I C8I 1.300(6) . ?
O4I C21I 1.464(13) . ?
N1I C7I 1.332(7) . ?
N1I N2I 1.394(6) . ?
N2I C8I 1.303(6) . ?
N2I Mn1J 2.250(4) . ?
C1I C2I 1.401(9) . ?
C1I C6I 1.407(10) . ?
C2I C3I 1.427(10) . ?
C2I C7I 1.484(9) . ?
C3I C4I 1.387(11) . ?
C4I C5I 1.419(13) . ?
C5I C6I 1.344(13) . ?
C8I C9I 1.476(8) . ?
C9I C14I 1.374(7) . ?
C9I C10I 1.397(8) . ?
C10I C11I 1.408(8) . ?
C11I C12I 1.334(8) . ?
C12I C13I 1.396(9) . ?
C12I C15I 1.475(9) . ?
C13I C14I 1.389(8) . ?
C15I C16I 1.372(11) . ?
C15I C20I 1.400(12) . ?
C16I C17I 1.419(12) . ?
C17I C18I 1.251(14) . ?
C18I C19I 1.438(16) . ?
C19I C20I 1.442(13) . ?
C21I C22I 1.419(15) . ?
Mn1J O1J 1.850(4) . ?
Mn1J O3J 1.947(4) . ?
Mn1J N1J 1.955(5) . ?
Mn1J O4J 2.226(4) . ?
O1J C1J 1.330(7) . ?
O2J C7J 1.298(6) . ?
O2J Mn1K 1.950(4) . ?
O3J C8J 1.316(6) . ?
O4J C21J 1.307(13) . ?
N1J C7J 1.298(6) . ?
N1J N2J 1.413(6) . ?
N2J C8J 1.271(6) . ?
N2J Mn1K 2.317(5) . ?
C1J C2J 1.410(8) . ?
C1J C6J 1.416(8) . ?
C2J C3J 1.408(8) . ?
C2J C7J 1.434(8) . ?
C3J C4J 1.380(9) . ?
C4J C5J 1.406(10) . ?
C5J C6J 1.336(9) . ?
C8J C9J 1.485(8) . ?
C9J C14J 1.360(8) . ?
C9J C10J 1.401(8) . ?
C10J C11J 1.382(8) . ?
C11J C12J 1.385(9) . ?
C12J C13J 1.381(8) . ?
C12J C15J 1.491(9) . ?
C13J C14J 1.400(8) . ?
C15J C16J 1.389(9) . ?
C15J C20J 1.396(9) . ?
C16J C17J 1.397(10) . ?
C17J C18J 1.392(11) . ?
C18J C19J 1.383(11) . ?
C19J C20J 1.389(9) . ?
C21J C22J 1.526(16) . ?
Mn1K O1K 1.863(4) . ?
Mn1K O3K 1.922(4) . ?
Mn1K N1K 1.929(5) . ?
Mn1K O4K 2.261(5) . ?
O1K C1K 1.333(7) . ?
O2K C7K 1.282(7) . ?
O2K Mn1L 1.968(4) . ?
O3K C8K 1.312(7) . ?
O4K C21K 1.173(15) . ?
N1K C7K 1.338(7) . ?
N1K N2K 1.412(6) . ?
N2K C8K 1.319(7) . ?
N2K Mn1L 2.256(5) . ?
C1K C6K 1.385(9) . ?
C1K C2K 1.417(9) . ?
C2K C3K 1.410(9) . ?
C2K C7K 1.454(9) . ?
C3K C4K 1.354(10) . ?
C4K C5K 1.452(11) . ?
C5K C6K 1.370(11) . ?
C8K C9K 1.482(9) . ?
C9K C10K 1.357(8) . ?
C9K C14K 1.368(8) . ?
C10K C11K 1.438(9) . ?
C11K C12K 1.391(8) . ?
C12K C13K 1.395(9) . ?
C12K C15K 1.483(9) . ?
C13K C14K 1.361(9) . ?
C15K C20K 1.387(9) . ?
C15K C16K 1.397(10) . ?
C16K C17K 1.370(10) . ?
C17K C18K 1.356(11) . ?
C18K C19K 1.349(11) . ?
C19K C20K 1.404(10) . ?
N3K C21K 1.317(16) . ?
N3K C23K 1.431(17) . ?
N3K C22K 1.621(17) . ?
Mn1L O1L 1.859(4) . ?
Mn1L O3L 1.911(4) . ?
Mn1L N1L 1.936(5) . ?
Mn1L O4L 2.248(5) . ?
O1L C1L 1.365(8) . ?
O2L C7L 1.289(7) . ?
O2L Mn1M 1.953(4) . ?
O3L C8L 1.315(7) . ?
O4L C21L 1.317(9) . ?
N1L C7L 1.348(7) . ?
N1L N2L 1.400(6) . ?
N2L C8L 1.299(7) . ?
N2L Mn1M 2.315(5) . ?
C1L C6L 1.380(8) . ?
C1L C2L 1.390(8) . ?
C2L C3L 1.398(8) . ?
C2L C7L 1.471(8) . ?
C3L C4L 1.352(8) . ?
C4L C5L 1.398(9) . ?
C5L C6L 1.367(9) . ?
C8L C9L 1.460(8) . ?
C9L C14L 1.375(8) . ?
C9L C10L 1.385(8) . ?
C10L C11L 1.387(8) . ?
C11L C12L 1.377(8) . ?
C12L C13L 1.421(9) . ?
C12L C15L 1.436(8) . ?
C13L C14L 1.363(8) . ?
C15L C16L 1.375(10) . ?
C15L C20L 1.417(10) . ?
C16L C17L 1.419(10) . ?
C17L C18L 1.359(13) . ?
C18L C19L 1.379(14) . ?
C19L C20L 1.425(10) . ?
C21L C22L 1.499(16) . ?
Mn1M O1M 1.876(4) . ?
Mn1M O3M 1.925(4) . ?
Mn1M N1M 1.929(5) . ?
Mn1M O4M 2.218(5) . ?
O1M C1M 1.298(9) . ?
O2M C7M 1.271(8) . ?
O2M Mn1N 1.974(4) . ?
O3M C8M 1.304(6) . ?
O4M C21M 1.394(12) . ?
N1M C7M 1.327(8) . ?
N1M N2M 1.424(6) . ?
N2M C8M 1.315(7) . ?
N2M Mn1N 2.253(5) . ?
C1M C2M 1.381(10) . ?
C1M C6M 1.457(12) . ?
C2M C3M 1.404(13) . ?
C2M C7M 1.480(10) . ?
C3M C4M 1.427(19) . ?
C4M C5M 1.385(16) . ?
C5M C6M 1.439(16) . ?
C8M C9M 1.489(8) . ?
C9M C14M 1.352(8) . ?
C9M C10M 1.392(8) . ?
C10M C11M 1.375(8) . ?
C11M C12M 1.377(8) . ?
C12M C13M 1.388(9) . ?
C12M C15M 1.517(9) . ?
C13M C14M 1.405(9) . ?
C15M C20M 1.346(11) . ?
C15M C16M 1.379(10) . ?
C16M C17M 1.391(11) . ?
C17M C18M 1.348(16) . ?
C18M C19M 1.304(19) . ?
C19M C20M 1.408(14) . ?
C21M C22M 1.609(15) . ?
Mn1N O1N 1.845(4) . ?
Mn1N O3N 1.906(4) . ?
Mn1N N1N 1.951(5) . ?
Mn1N O4N 2.280(5) . ?
O1N C1N 1.324(7) . ?
O2N C7N 1.303(7) . ?
O2N Mn1O 1.941(5) . ?
O3N C8N 1.303(7) . ?
O4N C21N 1.441(16) . ?
N1N C7N 1.296(7) . ?
N1N N2N 1.411(6) . ?
N2N C8N 1.322(7) . ?
N2N Mn1O 2.294(5) . ?
C1N C6N 1.422(9) . ?
C1N C2N 1.424(8) . ?
C2N C3N 1.388(9) . ?
C2N C7N 1.459(8) . ?
C3N C4N 1.357(9) . ?
C4N C5N 1.387(10) . ?
C5N C6N 1.326(9) . ?
C8N C9N 1.448(9) . ?
C9N C10N 1.360(10) . ?
C9N C14N 1.403(10) . ?
C10N C11N 1.473(10) . ?
C11N C12N 1.367(10) . ?
C12N C13N 1.271(10) . ?
C12N C15N 1.558(11) . ?
C13N C14N 1.377(10) . ?
C15N C16N 1.338(10) . ?
C15N C20N 1.413(10) . ?
C16N C17N 1.340(10) . ?
C17N C18N 1.342(11) . ?
C18N C19N 1.440(13) . ?
C19N C20N 1.382(11) . ?
C21N C22N 1.471(16) . ?
Mn1O O1O 1.902(5) . ?
Mn1O O3O 1.926(5) . ?
Mn1O N1O 1.954(5) . ?
Mn1O O4O 2.256(5) . ?
O1O C1O 1.346(9) . ?
O2O C7O 1.276(7) . ?
O2O Mn1P 1.979(4) . ?
O3O C8O 1.308(7) . ?
O4O C21O 1.407(10) . ?
N1O C7O 1.304(7) . ?
N1O N2O 1.412(7) . ?
N2O C8O 1.320(7) . ?
N2O Mn1P 2.284(5) . ?
C1O C2O 1.375(9) . ?
C1O C6O 1.469(11) . ?
C2O C3O 1.376(9) . ?
C2O C7O 1.502(9) . ?
C3O C4O 1.401(11) . ?
C4O C5O 1.312(11) . ?
C5O C6O 1.374(12) . ?
C8O C9O 1.474(9) . ?
C9O C14O 1.361(8) . ?
C9O C10O 1.362(8) . ?
C10O C11O 1.403(8) . ?
C11O C12O 1.395(9) . ?
C12O C13O 1.411(8) . ?
C12O C15O 1.487(9) . ?
C13O C14O 1.357(9) . ?
C15O C20O 1.270(10) . ?
C15O C16O 1.398(11) . ?
C16O C17O 1.405(12) . ?
C17O C18O 1.385(13) . ?
C18O C19O 1.248(12) . ?
C19O C20O 1.419(13) . ?
C21O C22O 1.433(17) . ?
C21O C23O 1.61(2) . ?
C22O C23O 1.66(3) . ?
Mn1P O1P 1.861(4) . ?
Mn1P O3P 1.930(4) . ?
Mn1P N1P 1.963(5) . ?
Mn1P O4P 2.236(4) . ?
O1P C1P 1.335(7) . ?
O2P C7P 1.320(7) . ?
O3P C8P 1.309(7) . ?
N1P C7P 1.301(7) . ?
N1P N2P 1.404(6) . ?
N2P C8P 1.317(7) . ?
C1P C2P 1.419(8) . ?
C1P C6P 1.427(9) . ?
C2P C3P 1.418(8) . ?
C2P C7P 1.441(8) . ?
C3P C4P 1.343(8) . ?
C4P C5P 1.414(10) . ?
C5P C6P 1.339(9) . ?
C8P C9P 1.441(8) . ?
C9P C10P 1.400(8) . ?
C9P C14P 1.409(8) . ?
C10P C11P 1.376(8) . ?
C11P C12P 1.403(8) . ?
C12P C13P 1.397(9) . ?
C12P C15P 1.483(8) . ?
C13P C14P 1.352(8) . ?
C15P C20P 1.364(8) . ?
C15P C16P 1.390(9) . ?
C16P C17P 1.345(8) . ?
C17P C18P 1.386(9) . ?
C18P C19P 1.381(10) . ?
C19P C20P 1.400(9) . ?
