#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324994.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_4324994
loop_
_publ_author_name
'Glen E. Alliger'
'Peter Müller'
'Loi H. Do'
'Christopher C. Cummins'
'Daniel G. Nocera'
_publ_section_title
;
 Family of Cofacial Bimetallic Complexes of a Hexaanionic Carboxamide
 Cryptand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4107
_journal_page_last               4115
_journal_paper_doi               10.1021/ic200143b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C85.5 H115.5 K2 Mn2 N12.5 O19.5'
_chemical_formula_weight         1818.48
_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                 112.4350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2170(5)
_cell_length_b                   35.2641(8)
_cell_length_c                   27.4328(8)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      2.49
_cell_volume                     19865.9(9)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            187112
_diffrn_reflns_theta_full        67.73
_diffrn_reflns_theta_max         67.73
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.377
_exptl_absorpt_correction_T_max  0.4307
_exptl_absorpt_correction_T_min  0.3313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             7680
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.060(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2956
_refine_ls_number_reflns         34562
_refine_ls_number_restraints     7894
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0587
_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)+(0.1193P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                28259
_reflns_number_total             34562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200143b_si_004.cif
_cod_data_source_block           d09039_sq
_cod_original_formula_sum        'C85.50 H115.50 K2 Mn2 N12.50 O19.50'
_cod_database_code               4324994
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.49255(3) 0.292447(18) 0.75319(2) 0.04173(15) Uani 1 1 d U . .
N1 N 0.49163(18) 0.22874(10) 0.75935(13) 0.0451(7) Uani 1 1 d U . .
C101 C 0.5595(2) 0.21725(12) 0.78602(17) 0.0482(9) Uani 1 1 d U . .
H10C H 0.5790 0.2132 0.7594 0.058 Uiso 1 1 calc R . .
H10D H 0.5613 0.1929 0.8045 0.058 Uiso 1 1 calc R . .
C102 C 0.5995(2) 0.24702(12) 0.82590(16) 0.0501(10) Uani 1 1 d U . .
H10A H 0.5849 0.2485 0.8557 0.060 Uiso 1 1 calc R . .
H10B H 0.6461 0.2400 0.8400 0.060 Uiso 1 1 calc R . .
N101 N 0.59018(18) 0.28433(9) 0.79871(13) 0.0443(7) Uani 1 1 d U . .
O101 O 0.68957(16) 0.30510(9) 0.85801(11) 0.0533(7) Uani 1 1 d U . .
C103 C 0.6375(2) 0.30906(11) 0.81738(15) 0.0426(8) Uani 1 1 d DU . .
C201 C 0.4621(2) 0.21489(12) 0.70392(16) 0.0471(9) Uani 1 1 d U . .
H20A H 0.4141 0.2146 0.6923 0.057 Uiso 1 1 calc R . .
H20B H 0.4769 0.1886 0.7021 0.057 Uiso 1 1 calc R . .
C202 C 0.4814(2) 0.24018(12) 0.66734(16) 0.0459(9) Uani 1 1 d U . .
H20C H 0.5289 0.2386 0.6763 0.055 Uiso 1 1 calc R . .
H20D H 0.4586 0.2320 0.6303 0.055 Uiso 1 1 calc R . .
N201 N 0.46281(17) 0.27929(9) 0.67419(13) 0.0423(7) Uani 1 1 d U . .
O201 O 0.44026(16) 0.29492(8) 0.58688(11) 0.0486(7) Uani 1 1 d U . .
C203 C 0.44196(18) 0.30200(11) 0.63200(14) 0.0387(8) Uani 1 1 d DU . .
C301 C 0.4514(3) 0.21963(14) 0.7899(2) 0.0578(11) Uani 1 1 d U . .
H30C H 0.4798 0.2173 0.8277 0.069 Uiso 1 1 calc R . .
H30D H 0.4296 0.1949 0.7780 0.069 Uiso 1 1 calc R . .
C302 C 0.3995(3) 0.25042(15) 0.7833(2) 0.0643(12) Uani 1 1 d U . .
H30A H 0.3666 0.2502 0.7468 0.077 Uiso 1 1 calc R . .
H30B H 0.3772 0.2456 0.8078 0.077 Uiso 1 1 calc R . .
N301 N 0.4328(2) 0.28766(11) 0.79508(16) 0.0564(9) Uani 1 1 d U . .
O301 O 0.3737(2) 0.30700(12) 0.84362(17) 0.0776(11) Uani 1 1 d U . .
C303 C 0.4181(3) 0.31166(16) 0.82508(19) 0.0599(11) Uani 1 1 d DU . .
Mn2 Mn 0.51123(3) 0.464652(19) 0.74760(3) 0.04770(17) Uani 1 1 d U . .
N2 N 0.50790(19) 0.52811(10) 0.74111(15) 0.0533(8) Uani 1 1 d U . .
C111 C 0.5767(2) 0.54119(13) 0.7606(2) 0.0565(11) Uani 1 1 d U . .
H11C H 0.5792 0.5677 0.7731 0.068 Uiso 1 1 calc R . .
H11D H 0.5923 0.5406 0.7313 0.068 Uiso 1 1 calc R . .
C112 C 0.6208(2) 0.51610(12) 0.8058(2) 0.0602(13) Uani 1 1 d U . .
H11E H 0.6671 0.5230 0.8153 0.072 Uiso 1 1 calc R . .
H11F H 0.6098 0.5191 0.8373 0.072 Uiso 1 1 calc R . .
N102 N 0.60899(19) 0.47678(10) 0.78615(15) 0.0515(9) Uani 1 1 d U . .
O102 O 0.70914(16) 0.45618(9) 0.84623(13) 0.0585(8) Uani 1 1 d U . .
C110 C 0.6567(2) 0.45132(12) 0.80899(17) 0.0466(9) Uani 1 1 d DU . .
C211 C 0.4725(3) 0.53679(13) 0.68483(19) 0.0581(12) Uani 1 1 d U . .
H21A H 0.4868 0.5618 0.6767 0.070 Uiso 1 1 calc R . .
H21B H 0.4253 0.5383 0.6772 0.070 Uiso 1 1 calc R . .
C212 C 0.4846(3) 0.50642(12) 0.64952(18) 0.0566(11) Uani 1 1 d U . .
H21C H 0.4568 0.5112 0.6121 0.068 Uiso 1 1 calc R . .
H21D H 0.5307 0.5069 0.6533 0.068 Uiso 1 1 calc R . .
N202 N 0.46851(19) 0.46941(10) 0.66641(14) 0.0487(8) Uani 1 1 d U . .
O202 O 0.43617(17) 0.44760(8) 0.58106(12) 0.0533(7) Uani 1 1 d U . .
C210 C 0.4436(2) 0.44391(11) 0.62806(15) 0.0422(8) Uani 1 1 d DU . .
C311 C 0.4722(2) 0.54084(14) 0.7736(2) 0.0609(11) Uani 1 1 d U . .
H31C H 0.4510 0.5655 0.7600 0.073 Uiso 1 1 calc R . .
H31D H 0.5034 0.5448 0.8103 0.073 Uiso 1 1 calc R . .
C312 C 0.4210(3) 0.51263(14) 0.7735(2) 0.0588(11) Uani 1 1 d U . .
H31E H 0.4016 0.5207 0.7989 0.071 Uiso 1 1 calc R . .
H31F H 0.3859 0.5115 0.7380 0.071 Uiso 1 1 calc R . .
N302 N 0.45101(19) 0.47522(11) 0.78826(15) 0.0538(8) Uani 1 1 d U . .
O302 O 0.37281(19) 0.45811(11) 0.81932(16) 0.0692(9) Uani 1 1 d U . .
C310 C 0.4229(2) 0.45213(14) 0.81181(18) 0.0545(10) Uani 1 1 d DU . .
C104 C 0.63053(17) 0.34510(11) 0.78600(15) 0.0404(8) Uani 1 1 d DU . .
C105 C 0.6484(2) 0.37958(11) 0.81167(16) 0.0423(9) Uani 1 1 d DU . .
H105 H 0.6655 0.3808 0.8491 0.051 Uiso 1 1 calc R . .
C106 C 0.64111(19) 0.41272(12) 0.78175(16) 0.0435(9) Uani 1 1 d DU . .
C107 C 0.6201(2) 0.41110(12) 0.72797(17) 0.0452(9) Uani 1 1 d DU . .
H107 H 0.6151 0.4337 0.7079 0.054 Uiso 1 1 calc R . .
C109 C 0.6075(2) 0.34336(11) 0.73110(15) 0.0399(8) Uani 1 1 d DU . .
H109 H 0.5929 0.3200 0.7133 0.048 Uiso 1 1 calc R . .
C108 C 0.6063(2) 0.37605(11) 0.70297(15) 0.0417(8) Uani 1 1 d DU . .
O103 O 0.58865(16) 0.37358(7) 0.64909(11) 0.0481(7) Uani 1 1 d DU A .
C113 C 0.6261(2) 0.39347(9) 0.62729(13) 0.0496(9) Uani 1 1 d DU . .
C114 C 0.6925(3) 0.38794(15) 0.6452(2) 0.0484(13) Uani 0.824(5) 1 d PDU A 1
H114 H 0.7141 0.3713 0.6739 0.058 Uiso 0.824(5) 1 calc PR A 1
C115 C 0.7265(3) 0.40744(18) 0.6200(2) 0.0562(14) Uani 0.824(5) 1 d PDU A 1
O104 O 0.7915(2) 0.39968(17) 0.6398(2) 0.0790(16) Uani 0.824(5) 1 d PDU A 1
C119 C 0.8289(3) 0.4120(3) 0.6109(4) 0.092(3) Uani 0.824(5) 1 d PDU A 1
H11A H 0.8341 0.4399 0.6138 0.111 Uiso 0.824(5) 1 calc PR A 1
H11B H 0.8061 0.4055 0.5732 0.111 Uiso 0.824(5) 1 calc PR A 1
C120 C 0.8945(4) 0.3933(3) 0.6323(5) 0.118(3) Uani 0.824(5) 1 d PDU A 1
H12A H 0.9141 0.3963 0.6711 0.141 Uiso 0.824(5) 1 calc PR A 1
H12B H 0.9236 0.4056 0.6173 0.141 Uiso 0.824(5) 1 calc PR A 1
C121 C 0.8879(8) 0.3498(4) 0.6178(10) 0.223(10) Uani 0.824(5) 1 d PDU A 1
H12C H 0.9306 0.3376 0.6334 0.335 Uiso 0.824(5) 1 calc PR A 1
H12D H 0.8710 0.3469 0.5794 0.335 Uiso 0.824(5) 1 calc PR A 1
H12E H 0.8578 0.3378 0.6316 0.335 Uiso 0.824(5) 1 calc PR A 1
C116 C 0.6957(3) 0.4318(2) 0.5791(3) 0.076(2) Uani 0.824(5) 1 d PDU A 1
H116 H 0.7193 0.4436 0.5608 0.091 Uiso 0.824(5) 1 calc PR A 1
C118 C 0.5930(3) 0.41973(16) 0.5876(2) 0.0514(13) Uani 0.824(5) 1 d PDU A 1
H118 H 0.5476 0.4240 0.5770 0.062 Uiso 0.824(5) 1 calc PR A 1
C117 C 0.6296(3) 0.43913(18) 0.5645(2) 0.0571(14) Uani 0.824(5) 1 d PDU A 1
O105 O 0.60409(19) 0.46475(13) 0.52468(17) 0.0642(12) Uani 0.824(5) 1 d PDU A 1
C122 C 0.5354(3) 0.47339(19) 0.5066(2) 0.0595(15) Uani 0.824(5) 1 d PDU A 1
H12F H 0.5254 0.4864 0.5347 0.071 Uiso 0.824(5) 1 calc PR A 1
H12G H 0.5091 0.4499 0.4966 0.071 Uiso 0.824(5) 1 calc PR A 1
C123 C 0.5210(3) 0.49904(18) 0.4594(2) 0.0650(16) Uani 0.824(5) 1 d PDU A 1
H12H H 0.5483 0.5221 0.4702 0.078 Uiso 0.824(5) 1 calc PR A 1
H12I H 0.4748 0.5070 0.4464 0.078 Uiso 0.824(5) 1 calc PR A 1
C124 C 0.5341(8) 0.4795(3) 0.4152(4) 0.074(4) Uani 0.824(5) 1 d PDU A 1
H12J H 0.5240 0.4969 0.3853 0.111 Uiso 0.824(5) 1 calc PR A 1
H12K H 0.5068 0.4568 0.4041 0.111 Uiso 0.824(5) 1 calc PR A 1
H12L H 0.5801 0.4722 0.4277 0.111 Uiso 0.824(5) 1 calc PR A 1
C14A C 0.6915(4) 0.4021(3) 0.6551(5) 0.037(4) Uani 0.176(5) 1 d PDU A 2
H14A H 0.7128 0.3943 0.6907 0.044 Uiso 0.176(5) 1 calc PR A 2
C15A C 0.7252(6) 0.4222(4) 0.6299(5) 0.057(5) Uani 0.176(5) 1 d PDU A 2
O04A O 0.7899(6) 0.4276(6) 0.6595(7) 0.073(5) Uani 0.176(5) 1 d PDU A 2
C19A C 0.8310(11) 0.4447(9) 0.6370(13) 0.087(7) Uani 0.176(5) 1 d PDU A 2
H19A H 0.8519 0.4676 0.6572 0.105 Uiso 0.176(5) 1 calc PR A 2
H19B H 0.8054 0.4522 0.6001 0.105 Uiso 0.176(5) 1 calc PR A 2
C20A C 0.8820(17) 0.4161(14) 0.6387(17) 0.118(8) Uani 0.176(5) 1 d PDU A 2
H20E H 0.9062 0.4252 0.6172 0.141 Uiso 0.176(5) 1 calc PR A 2
H20F H 0.8609 0.3917 0.6237 0.141 Uiso 0.176(5) 1 calc PR A 2
C21A C 0.931(3) 0.410(2) 0.698(2) 0.19(3) Uani 0.176(5) 1 d PDU A 2
H21E H 0.9620 0.3902 0.6989 0.285 Uiso 0.176(5) 1 calc PR A 2
H21F H 0.9061 0.4024 0.7191 0.285 Uiso 0.176(5) 1 calc PR A 2
H21G H 0.9538 0.4338 0.7114 0.285 Uiso 0.176(5) 1 calc PR A 2
C16A C 0.6939(7) 0.4326(7) 0.5779(6) 0.062(6) Uani 0.176(5) 1 d PDU A 2
H16A H 0.7175 0.4450 0.5600 0.075 Uiso 0.176(5) 1 calc PR A 2
C18A C 0.5929(7) 0.4054(4) 0.5753(4) 0.055(6) Uani 0.176(5) 1 d PDU A 2
H18A H 0.5479 0.4001 0.5570 0.066 Uiso 0.176(5) 1 calc PR A 2
C17A C 0.6280(7) 0.4252(4) 0.5514(4) 0.062(5) Uani 0.176(5) 1 d PDU A 2
O05A O 0.6008(6) 0.4347(6) 0.4992(5) 0.061(5) Uani 0.176(5) 1 d PDU A 2
C22A C 0.5319(7) 0.4290(7) 0.4705(7) 0.055(6) Uani 0.176(5) 1 d PDU A 2
H22A H 0.5065 0.4429 0.4876 0.066 Uiso 0.176(5) 1 calc PR A 2
H22B H 0.5208 0.4017 0.4691 0.066 Uiso 0.176(5) 1 calc PR A 2
C23A C 0.5174(12) 0.4443(7) 0.4156(7) 0.062(7) Uani 0.176(5) 1 d PDU A 2
H23A H 0.4737 0.4358 0.3916 0.074 Uiso 0.176(5) 1 calc PR A 2
H23B H 0.5497 0.4341 0.4021 0.074 Uiso 0.176(5) 1 calc PR A 2
C24A C 0.520(3) 0.4873(8) 0.4163(16) 0.056(10) Uani 0.176(5) 1 d PDU A 2
H24A H 0.5094 0.4967 0.3804 0.084 Uiso 0.176(5) 1 calc PR A 2
H24B H 0.5641 0.4956 0.4388 0.084 Uiso 0.176(5) 1 calc PR A 2
H24C H 0.4887 0.4973 0.4302 0.084 Uiso 0.176(5) 1 calc PR A 2
C204 C 0.41740(18) 0.33919(11) 0.64390(13) 0.0380(8) Uani 1 1 d DU . .
C205 C 0.4381(2) 0.37300(11) 0.62857(14) 0.0394(8) Uani 1 1 d DU . .
H205 H 0.4639 0.3725 0.6078 0.047 Uiso 1 1 calc R . .
C206 C 0.4204(2) 0.40736(11) 0.64436(15) 0.0421(8) Uani 1 1 d DU . .
C207 C 0.3790(2) 0.40783(11) 0.67227(16) 0.0436(8) Uani 1 1 d DU . .
H207 H 0.3684 0.4312 0.6843 0.052 Uiso 1 1 calc R . .
C209 C 0.3750(2) 0.33970(12) 0.66889(16) 0.0426(8) Uani 1 1 d DU . .
H209 H 0.3594 0.3166 0.6775 0.051 Uiso 1 1 calc R . .
C208 C 0.3543(2) 0.37510(11) 0.68193(15) 0.0413(8) Uani 1 1 d DU B .
O203 O 0.31019(15) 0.37606(8) 0.70669(13) 0.0515(7) Uani 1 1 d DU . .
C213 C 0.2557(3) 0.35337(19) 0.6900(4) 0.054(2) Uani 0.647(7) 1 d PDU B 1
C214 C 0.2130(4) 0.3586(2) 0.6382(3) 0.0461(19) Uani 0.647(7) 1 d PDU B 1
H214 H 0.2216 0.3768 0.6161 0.055 Uiso 0.647(7) 1 calc PR B 1
C215 C 0.1574(4) 0.3364(2) 0.6200(3) 0.0549(19) Uani 0.647(7) 1 d PDU B 1
O204 O 0.1163(3) 0.3435(2) 0.5692(3) 0.080(2) Uani 0.647(7) 1 d PDU B 1
C219 C 0.0520(4) 0.3279(3) 0.5497(4) 0.092(3) Uani 0.647(7) 1 d PDU B 1
H21H H 0.0291 0.3350 0.5730 0.110 Uiso 0.647(7) 1 calc PR B 1
H21I H 0.0540 0.2998 0.5485 0.110 Uiso 0.647(7) 1 calc PR B 1
C220 C 0.0167(5) 0.3434(3) 0.4956(4) 0.114(4) Uani 0.647(7) 1 d PDU B 1
H22C H -0.0259 0.3303 0.4795 0.137 Uiso 0.647(7) 1 calc PR B 1
H22D H 0.0421 0.3376 0.4737 0.137 Uiso 0.647(7) 1 calc PR B 1
C221 C 0.0047(8) 0.3871(3) 0.4945(5) 0.123(5) Uani 0.647(7) 1 d PDU B 1
H22E H -0.0168 0.3957 0.4579 0.185 Uiso 0.647(7) 1 calc PR B 1
H22F H 0.0465 0.4003 0.5110 0.185 Uiso 0.647(7) 1 calc PR B 1
H22G H -0.0231 0.3929 0.5140 0.185 Uiso 0.647(7) 1 calc PR B 1
C216 C 0.1444(5) 0.3106(3) 0.6522(4) 0.059(2) Uani 0.647(7) 1 d PDU B 1
H216 H 0.1055 0.2961 0.6395 0.071 Uiso 0.647(7) 1 calc PR B 1
C218 C 0.2464(7) 0.3268(4) 0.7236(5) 0.060(3) Uani 0.647(7) 1 d PDU B 1
H218 H 0.2776 0.3229 0.7583 0.072 Uiso 0.647(7) 1 calc PR B 1
C217 C 0.1890(6) 0.3061(4) 0.7038(4) 0.063(3) Uani 0.647(7) 1 d PDU B 1
O205 O 0.1723(6) 0.2793(3) 0.7325(3) 0.077(2) Uani 0.647(7) 1 d PDU B 1
C222 C 0.2216(6) 0.2681(3) 0.7820(4) 0.086(3) Uani 0.647(7) 1 d PDU B 1
H22H H 0.2376 0.2905 0.8051 0.103 Uiso 0.647(7) 1 calc PR B 1
H22I H 0.2589 0.2564 0.7763 0.103 Uiso 0.647(7) 1 calc PR B 1
C223 C 0.1912(6) 0.2400(3) 0.8072(4) 0.084(3) Uani 0.647(7) 1 d PDU B 1
H22J H 0.2247 0.2306 0.8406 0.101 Uiso 0.647(7) 1 calc PR B 1
H22K H 0.1743 0.2181 0.7834 0.101 Uiso 0.647(7) 1 calc PR B 1
C224 C 0.1346(10) 0.2587(5) 0.8189(8) 0.165(7) Uani 0.647(7) 1 d PDU B 1
H22L H 0.1134 0.2395 0.8327 0.248 Uiso 0.647(7) 1 calc PR B 1
H22M H 0.1028 0.2694 0.7863 0.248 Uiso 0.647(7) 1 calc PR B 1
H22N H 0.1520 0.2789 0.8450 0.248 Uiso 0.647(7) 1 calc PR B 1
C13B C 0.2569(4) 0.3507(3) 0.6836(7) 0.048(3) Uani 0.353(7) 1 d PDU B 2
C14B C 0.2175(6) 0.3478(4) 0.6305(6) 0.049(3) Uani 0.353(7) 1 d PDU B 2
H14B H 0.2249 0.3637 0.6054 0.059 Uiso 0.353(7) 1 calc PR B 2
C15B C 0.1667(7) 0.3212(5) 0.6142(5) 0.076(4) Uani 0.353(7) 1 d PDU B 2
O04B O 0.1290(7) 0.3191(5) 0.5610(5) 0.112(5) Uani 0.353(7) 1 d PDU B 2
C19B C 0.0812(15) 0.2902(9) 0.5387(9) 0.163(9) Uani 0.353(7) 1 d PDU B 2
H19C H 0.0441 0.2955 0.5494 0.195 Uiso 0.353(7) 1 calc PR B 2
H19D H 0.1004 0.2658 0.5549 0.195 Uiso 0.353(7) 1 calc PR B 2
C20B C 0.0542(16) 0.2852(9) 0.4796(9) 0.209(13) Uani 0.353(7) 1 d PDU B 2
H20G H 0.0915 0.2808 0.4689 0.251 Uiso 0.353(7) 1 calc PR B 2
H20H H 0.0341 0.3096 0.4636 0.251 Uiso 0.353(7) 1 calc PR B 2
C21B C 0.0016(12) 0.2523(6) 0.4537(6) 0.112(7) Uani 0.353(7) 1 d PDU B 2
H21J H -0.0129 0.2533 0.4152 0.168 Uiso 0.353(7) 1 calc PR B 2
H21K H -0.0358 0.2558 0.4637 0.168 Uiso 0.353(7) 1 calc PR B 2
H21L H 0.0216 0.2275 0.4663 0.168 Uiso 0.353(7) 1 calc PR B 2
C16B C 0.1567(9) 0.2993(6) 0.6522(6) 0.073(5) Uani 0.353(7) 1 d PDU B 2
H16B H 0.1214 0.2818 0.6419 0.088 Uiso 0.353(7) 1 calc PR B 2
C18B C 0.2488(10) 0.3274(6) 0.7216(8) 0.057(5) Uani 0.353(7) 1 d PDU B 2
H18B H 0.2777 0.3288 0.7575 0.068 Uiso 0.353(7) 1 calc PR B 2
C17B C 0.1969(11) 0.3021(7) 0.7051(7) 0.070(4) Uani 0.353(7) 1 d PDU B 2
O05B O 0.1868(14) 0.2791(8) 0.7418(7) 0.103(5) Uani 0.353(7) 1 d PDU B 2
C22B C 0.2164(14) 0.2892(6) 0.7966(7) 0.112(6) Uani 0.353(7) 1 d PDU B 2
H22O H 0.1991 0.3139 0.8023 0.134 Uiso 0.353(7) 1 calc PR B 2
H22P H 0.2640 0.2918 0.8068 0.134 Uiso 0.353(7) 1 calc PR B 2
C23B C 0.2032(13) 0.2597(6) 0.8311(9) 0.105(5) Uani 0.353(7) 1 d PDU B 2
H23C H 0.1561 0.2592 0.8244 0.126 Uiso 0.353(7) 1 calc PR B 2
H23D H 0.2274 0.2660 0.8687 0.126 Uiso 0.353(7) 1 calc PR B 2
C24B C 0.2250(17) 0.2203(6) 0.8186(13) 0.141(11) Uani 0.353(7) 1 d PDU B 2
H24D H 0.2272 0.2023 0.8465 0.212 Uiso 0.353(7) 1 calc PR B 2
H24E H 0.2680 0.2225 0.8167 0.212 Uiso 0.353(7) 1 calc PR B 2
H24F H 0.1935 0.2112 0.7847 0.212 Uiso 0.353(7) 1 calc PR B 2
C304 C 0.4559(3) 0.34731(14) 0.83884(16) 0.0539(10) Uani 1 1 d DU . .
C305 C 0.4256(2) 0.38238(14) 0.82082(17) 0.0533(10) Uani 1 1 d DU . .
H305 H 0.3802 0.3828 0.8000 0.064 Uiso 1 1 calc R . .
C306 C 0.4585(2) 0.41563(14) 0.83204(16) 0.0528(10) Uani 1 1 d DU . .
C307 C 0.5250(2) 0.41591(14) 0.86485(17) 0.0530(10) Uani 1 1 d DU . .
H307 H 0.5489 0.4390 0.8729 0.064 Uiso 1 1 calc R . .
C309 C 0.5235(3) 0.34775(14) 0.87064(17) 0.0555(10) Uani 1 1 d DU . .
H309 H 0.5468 0.3246 0.8817 0.067 Uiso 1 1 calc R . .
C308 C 0.5548(2) 0.38157(14) 0.88518(17) 0.0551(11) Uani 1 1 d DU C .
O303 O 0.62060(16) 0.38044(10) 0.91954(12) 0.0602(8) Uani 1 1 d DU . .
C313 C 0.6393(4) 0.4056(3) 0.9633(4) 0.059(3) Uani 0.510(11) 1 d PDU C 1
C314 C 0.6183(7) 0.4006(4) 1.0041(5) 0.062(3) Uani 0.510(11) 1 d PDU C 1
H14C H 0.5898 0.3805 1.0040 0.075 Uiso 0.510(11) 1 calc PR C 1
C315 C 0.6414(8) 0.4271(5) 1.0461(6) 0.070(3) Uani 0.510(11) 1 d PDU C 1
O304 O 0.6196(8) 0.4234(5) 1.0861(6) 0.076(3) Uani 0.510(11) 1 d PDU C 1
C319 C 0.6249(11) 0.4567(8) 1.1191(9) 0.102(6) Uani 0.510(11) 1 d PDU C 1
H19E H 0.5883 0.4570 1.1313 0.122 Uiso 0.510(11) 1 calc PR C 1
H19F H 0.6222 0.4800 1.0982 0.122 Uiso 0.510(11) 1 calc PR C 1
C320 C 0.6889(11) 0.4563(6) 1.1664(8) 0.093(5) Uani 0.510(11) 1 d PDU C 1
H20I H 0.7249 0.4505 1.1547 0.111 Uiso 0.510(11) 1 calc PR C 1
H20J H 0.6878 0.4362 1.1913 0.111 Uiso 0.510(11) 1 calc PR C 1
C321 C 0.7014(13) 0.4954(5) 1.1948(7) 0.118(8) Uani 0.510(11) 1 d PDU C 1
H21M H 0.7413 0.4941 1.2267 0.177 Uiso 0.510(11) 1 calc PR C 1
H21N H 0.6646 0.5018 1.2046 0.177 Uiso 0.510(11) 1 calc PR C 1
H21O H 0.7062 0.5149 1.1711 0.177 Uiso 0.510(11) 1 calc PR C 1
C316 C 0.6817(8) 0.4564(5) 1.0464(6) 0.076(4) Uani 0.510(11) 1 d PDU C 1
H16C H 0.6967 0.4739 1.0748 0.092 Uiso 0.510(11) 1 calc PR C 1
C318 C 0.6791(7) 0.4351(4) 0.9607(5) 0.055(3) Uani 0.510(11) 1 d PDU C 1
H18C H 0.6913 0.4385 0.9314 0.066 Uiso 0.510(11) 1 calc PR C 1
C317 C 0.7000(6) 0.4595(4) 1.0039(5) 0.062(3) Uani 0.510(11) 1 d PDU C 1
O305 O 0.7390(5) 0.4900(3) 1.0068(4) 0.066(2) Uani 0.510(11) 1 d PDU C 1
C322 C 0.7497(8) 0.5008(4) 0.9603(5) 0.077(3) Uani 0.510(11) 1 d PDU C 1
H22Q H 0.7079 0.5071 0.9313 0.092 Uiso 0.510(11) 1 calc PR C 1
H22R H 0.7707 0.4799 0.9485 0.092 Uiso 0.510(11) 1 calc PR C 1
C323 C 0.7940(6) 0.5355(3) 0.9756(6) 0.088(3) Uani 0.510(11) 1 d PDU C 1
H23E H 0.7745 0.5551 0.9907 0.106 Uiso 0.510(11) 1 calc PR C 1
H23F H 0.7986 0.5462 0.9438 0.106 Uiso 0.510(11) 1 calc PR C 1
C324 C 0.8620(6) 0.5242(4) 1.0165(6) 0.098(5) Uani 0.510(11) 1 d PDU C 1
H24G H 0.8898 0.5468 1.0268 0.147 Uiso 0.510(11) 1 calc PR C 1
H24H H 0.8819 0.5055 1.0009 0.147 Uiso 0.510(11) 1 calc PR C 1
H24I H 0.8572 0.5132 1.0477 0.147 Uiso 0.510(11) 1 calc PR C 1
C13C C 0.6436(4) 0.4105(3) 0.9571(4) 0.056(3) Uani 0.490(11) 1 d PDU C 2
C14C C 0.6316(6) 0.4037(4) 1.0025(5) 0.063(3) Uani 0.490(11) 1 d PDU C 2
H314 H 0.6096 0.3815 1.0064 0.075 Uiso 0.490(11) 1 calc PR C 2
C15C C 0.6539(10) 0.4316(5) 1.0426(6) 0.075(4) Uani 0.490(11) 1 d PDU C 2
O04C O 0.6400(9) 0.4240(6) 1.0859(6) 0.097(4) Uani 0.490(11) 1 d PDU C 2
C19C C 0.6401(12) 0.4549(7) 1.1210(8) 0.093(5) Uani 0.490(11) 1 d PDU C 2
H31A H 0.6117 0.4485 1.1402 0.112 Uiso 0.490(11) 1 calc PR C 2
H31B H 0.6230 0.4782 1.1003 0.112 Uiso 0.490(11) 1 calc PR C 2
C20C C 0.7090(12) 0.4615(9) 1.1598(10) 0.118(9) Uani 0.490(11) 1 d PDU C 2
H32A H 0.7365 0.4695 1.1406 0.142 Uiso 0.490(11) 1 calc PR C 2
H32B H 0.7270 0.4375 1.1784 0.142 Uiso 0.490(11) 1 calc PR C 2
C21C C 0.7109(13) 0.4923(7) 1.2007(9) 0.109(7) Uani 0.490(11) 1 d PDU C 2
H32C H 0.7545 0.4932 1.2286 0.163 Uiso 0.490(11) 1 calc PR C 2
H32D H 0.6788 0.4862 1.2160 0.163 Uiso 0.490(11) 1 calc PR C 2
H32E H 0.7005 0.5170 1.1831 0.163 Uiso 0.490(11) 1 calc PR C 2
C16C C 0.6845(9) 0.4640(4) 1.0357(5) 0.072(4) Uani 0.490(11) 1 d PDU C 2
H316 H 0.6984 0.4827 1.0627 0.087 Uiso 0.490(11) 1 calc PR C 2
C18C C 0.6729(8) 0.4428(4) 0.9488(5) 0.054(3) Uani 0.490(11) 1 d PDU C 2
H318 H 0.6781 0.4470 0.9165 0.065 Uiso 0.490(11) 1 calc PR C 2
C17C C 0.6948(7) 0.4693(3) 0.9899(5) 0.058(3) Uani 0.490(11) 1 d PDU C 2
O05C O 0.7261(5) 0.5027(3) 0.9886(4) 0.066(2) Uani 0.490(11) 1 d PDU C 2
C22C C 0.7426(9) 0.5097(4) 0.9430(6) 0.077(4) Uani 0.490(11) 1 d PDU C 2
H32F H 0.7038 0.5058 0.9102 0.092 Uiso 0.490(11) 1 calc PR C 2
H32G H 0.7769 0.4918 0.9430 0.092 Uiso 0.490(11) 1 calc PR C 2
C23C C 0.7669(7) 0.5504(3) 0.9456(6) 0.088(4) Uani 0.490(11) 1 d PDU C 2
H32H H 0.8018 0.5549 0.9806 0.105 Uiso 0.490(11) 1 calc PR C 2
H32I H 0.7858 0.5540 0.9186 0.105 Uiso 0.490(11) 1 calc PR C 2
C24C C 0.7136(8) 0.5789(4) 0.9368(6) 0.111(6) Uani 0.490(11) 1 d PDU C 2
H32J H 0.7316 0.6046 0.9398 0.167 Uiso 0.490(11) 1 calc PR C 2
H32K H 0.6945 0.5753 0.9633 0.167 Uiso 0.490(11) 1 calc PR C 2
H32L H 0.6799 0.5754 0.9015 0.167 Uiso 0.490(11) 1 calc PR C 2
Mn3 Mn 0.19082(3) 0.709853(18) 0.63413(2) 0.04391(15) Uani 1 1 d U . .
N3 N 0.18887(19) 0.77314(10) 0.63189(14) 0.0478(7) Uani 1 1 d U . .
C401 C 0.2182(2) 0.78590(12) 0.68728(17) 0.0493(10) Uani 1 1 d U . .
H40C H 0.2013 0.8113 0.6905 0.059 Uiso 1 1 calc R . .
H40D H 0.2660 0.7879 0.6982 0.059 Uiso 1 1 calc R . .
C402 C 0.2025(2) 0.75809(12) 0.72360(16) 0.0490(10) Uani 1 1 d U . .
H40A H 0.2257 0.7656 0.7609 0.059 Uiso 1 1 calc R . .
H40B H 0.1551 0.7581 0.7157 0.059 Uiso 1 1 calc R . .
N401 N 0.22353(17) 0.72004(10) 0.71442(13) 0.0443(7) Uani 1 1 d U . .
O401 O 0.25232(17) 0.70285(8) 0.80180(11) 0.0510(7) Uani 1 1 d U . .
C403 C 0.24841(19) 0.69754(12) 0.75565(15) 0.0418(8) Uani 1 1 d DU . .
C501 C 0.2266(3) 0.78500(14) 0.5999(2) 0.0601(11) Uani 1 1 d U . .
H50C H 0.2461 0.8103 0.6116 0.072 Uiso 1 1 calc R . .
H50D H 0.1973 0.7868 0.5623 0.072 Uiso 1 1 calc R . .
C502 C 0.2804(3) 0.75607(15) 0.6064(2) 0.0643(12) Uani 1 1 d U . .
H50A H 0.3026 0.7625 0.5823 0.077 Uiso 1 1 calc R . .
H50B H 0.3131 0.7568 0.6430 0.077 Uiso 1 1 calc R . .
N501 N 0.2525(2) 0.71843(12) 0.59449(16) 0.0563(9) Uani 1 1 d U . .
O501 O 0.3300(2) 0.69922(13) 0.56237(19) 0.0853(12) Uani 1 1 d U . .
C503 C 0.2800(3) 0.69439(16) 0.57214(19) 0.0624(11) Uani 1 1 d DU . .
C601 C 0.1187(2) 0.78433(13) 0.60688(17) 0.0509(10) Uani 1 1 d U . .
H60C H 0.1150 0.8092 0.5892 0.061 Uiso 1 1 calc R . .
H60D H 0.1003 0.7869 0.6344 0.061 Uiso 1 1 calc R . .
C602 C 0.0804(3) 0.75448(13) 0.56653(18) 0.0543(11) Uani 1 1 d U . .
H60A H 0.0334 0.7606 0.5528 0.065 Uiso 1 1 calc R . .
H60B H 0.0948 0.7542 0.5365 0.065 Uiso 1 1 calc R . .
N601 N 0.09164(18) 0.71753(10) 0.59198(13) 0.0454(7) Uani 1 1 d U . .
O601 O -0.01156(16) 0.69775(9) 0.53949(12) 0.0554(8) Uani 1 1 d U . .
C603 C 0.0426(2) 0.69326(12) 0.57537(16) 0.0473(9) Uani 1 1 d DU . .
Mn4 Mn 0.18956(4) 0.53769(2) 0.63241(3) 0.05436(19) Uani 1 1 d U . .
N4 N 0.1910(2) 0.47383(12) 0.63390(16) 0.0640(10) Uani 1 1 d U . .
C412 C 0.2100(3) 0.49237(13) 0.72518(18) 0.0554(11) Uani 1 1 d U . .
H41C H 0.1630 0.4920 0.7188 0.066 Uiso 1 1 calc R . .
H41D H 0.2348 0.4861 0.7627 0.066 Uiso 1 1 calc R . .
C411 C 0.2240(3) 0.46358(14) 0.69079(19) 0.0625(13) Uani 1 1 d U . .
H41E H 0.2716 0.4620 0.7001 0.075 Uiso 1 1 calc R . .
H41F H 0.2087 0.4384 0.6970 0.075 Uiso 1 1 calc R . .
N402 N 0.22865(19) 0.53056(10) 0.71364(14) 0.0502(8) Uani 1 1 d U . .
O402 O 0.25924(17) 0.54934(9) 0.80023(12) 0.0542(7) Uani 1 1 d U . .
C410 C 0.2524(2) 0.55476(12) 0.75327(16) 0.0460(9) Uani 1 1 d DU . .
C511 C 0.2288(3) 0.46193(16) 0.6032(2) 0.0711(13) Uani 1 1 d U . .
H51A H 0.1994 0.4592 0.5658 0.085 Uiso 1 1 calc R . .
H51B H 0.2487 0.4369 0.6160 0.085 Uiso 1 1 calc R . .
C512 C 0.2827(3) 0.49062(16) 0.6076(2) 0.0732(14) Uani 1 1 d U . .
H51C H 0.3160 0.4908 0.6441 0.088 Uiso 1 1 calc R . .
H51D H 0.3043 0.4835 0.5833 0.088 Uiso 1 1 calc R . .
N502 N 0.2528(2) 0.52829(13) 0.59383(16) 0.0656(10) Uani 1 1 d U . .
O502 O 0.3275(2) 0.54457(11) 0.55879(16) 0.0740(10) Uani 1 1 d U . .
C510 C 0.2794(3) 0.55114(15) 0.56935(18) 0.0619(12) Uani 1 1 d DU . .
C611 C 0.1216(3) 0.46135(14) 0.6117(2) 0.0717(15) Uani 1 1 d U . .
H61A H 0.1047 0.4602 0.6402 0.086 Uiso 1 1 calc R . .
H61B H 0.1187 0.4356 0.5965 0.086 Uiso 1 1 calc R . .
C612 C 0.0809(3) 0.48855(15) 0.5695(2) 0.081(2) Uani 1 1 d U . .
H61C H 0.0938 0.4873 0.5387 0.097 Uiso 1 1 calc R . .
H61D H 0.0343 0.4816 0.5575 0.097 Uiso 1 1 calc R . .
N602 N 0.0910(2) 0.52726(12) 0.59162(16) 0.0642(11) Uani 1 1 d U . .
O602 O -0.01095(19) 0.54737(11) 0.53358(15) 0.0768(12) Uani 1 1 d U . .
C610 C 0.0426(3) 0.55164(15) 0.57420(19) 0.0624(13) Uani 1 1 d DU . .
C404 C 0.27553(19) 0.66083(12) 0.74283(14) 0.0427(8) Uani 1 1 d DU . .
C405 C 0.2569(2) 0.62593(11) 0.75671(15) 0.0418(8) Uani 1 1 d DU . .
H405 H 0.2314 0.6251 0.7777 0.050 Uiso 1 1 calc R . .
C406 C 0.2758(2) 0.59223(11) 0.73979(14) 0.0414(8) Uani 1 1 d DU . .
C407 C 0.3182(2) 0.59319(12) 0.71378(16) 0.0451(9) Uani 1 1 d DU . .
H407 H 0.3316 0.5704 0.7024 0.054 Uiso 1 1 calc R . .
C409 C 0.31792(19) 0.66208(12) 0.71650(16) 0.0429(8) Uani 1 1 d DU . .
H409 H 0.3308 0.6857 0.7069 0.052 Uiso 1 1 calc R . .
C408 C 0.3411(2) 0.62828(12) 0.70451(17) 0.0457(9) Uani 1 1 d DU . .
O403 O 0.38793(15) 0.62920(9) 0.68261(12) 0.0502(7) Uani 1 1 d DU . .
C413 C 0.4514(2) 0.63951(11) 0.71575(17) 0.0520(9) Uani 1 1 d DU . .
C414 C 0.4958(2) 0.64463(14) 0.69214(19) 0.0583(10) Uani 1 1 d DU . .
H414 H 0.4823 0.6429 0.6549 0.070 Uiso 1 1 calc R . .
C415 C 0.5608(2) 0.65242(14) 0.72379(19) 0.0578(10) Uani 1 1 d DU . .
O404 O 0.60863(19) 0.65769(12) 0.70539(16) 0.0756(10) Uani 1 1 d DU . .
C419 C 0.5924(3) 0.6550(2) 0.6495(2) 0.0780(15) Uani 1 1 d DU . .
H41A H 0.5590 0.6741 0.6306 0.094 Uiso 1 1 calc R . .
H41B H 0.5748 0.6295 0.6366 0.094 Uiso 1 1 calc R . .
C420 C 0.6541(3) 0.66194(18) 0.6397(3) 0.0786(15) Uani 1 1 d DU . .
H42A H 0.6445 0.6589 0.6016 0.094 Uiso 1 1 calc R . .
H42B H 0.6868 0.6425 0.6589 0.094 Uiso 1 1 calc R . .
C421 C 0.6831(5) 0.70113(19) 0.6572(3) 0.102(2) Uani 1 1 d DU . .
H42C H 0.7230 0.7039 0.6502 0.154 Uiso 1 1 calc R . .
H42D H 0.6934 0.7042 0.6950 0.154 Uiso 1 1 calc R . .
H42E H 0.6516 0.7205 0.6376 0.154 Uiso 1 1 calc R . .
C416 C 0.5800(3) 0.65531(16) 0.7781(2) 0.0657(12) Uani 1 1 d DU . .
H416 H 0.6241 0.6607 0.7996 0.079 Uiso 1 1 calc R . .
C418 C 0.4696(2) 0.64280(14) 0.76984(17) 0.0528(10) Uani 1 1 d DU . .
H418 H 0.4385 0.6400 0.7856 0.063 Uiso 1 1 calc R . .
C417 C 0.5350(2) 0.65039(17) 0.80056(18) 0.0651(12) Uani 1 1 d DU D .
O405 O 0.5559(2) 0.65282(14) 0.85428(14) 0.0840(12) Uani 1 1 d DU . .
C422 C 0.5182(5) 0.6368(4) 0.8808(3) 0.082(3) Uani 0.528(11) 1 d PDU D 1
H42F H 0.5032 0.6111 0.8667 0.098 Uiso 0.528(11) 1 calc PR D 1
H42G H 0.4794 0.6527 0.8752 0.098 Uiso 0.528(11) 1 calc PR D 1
C423 C 0.5602(9) 0.6344(6) 0.9395(4) 0.124(5) Uani 0.528(11) 1 d PDU D 1
H42H H 0.5970 0.6169 0.9451 0.148 Uiso 0.528(11) 1 calc PR D 1
H42I H 0.5340 0.6242 0.9587 0.148 Uiso 0.528(11) 1 calc PR D 1
C424 C 0.5868(14) 0.6741(7) 0.9615(11) 0.173(11) Uani 0.528(11) 1 d PDU D 1
H42J H 0.6130 0.6722 0.9993 0.259 Uiso 0.528(11) 1 calc PR D 1
H42K H 0.5503 0.6915 0.9558 0.259 Uiso 0.528(11) 1 calc PR D 1
H42L H 0.6138 0.6838 0.9432 0.259 Uiso 0.528(11) 1 calc PR D 1
C22D C 0.6180(7) 0.6638(7) 0.8867(5) 0.134(6) Uani 0.472(11) 1 d PDU D 2
H22S H 0.6225 0.6916 0.8850 0.160 Uiso 0.472(11) 1 calc PR D 2
H22T H 0.6503 0.6516 0.8750 0.160 Uiso 0.472(11) 1 calc PR D 2
C23D C 0.6299(10) 0.6518(9) 0.9429(6) 0.168(7) Uani 0.472(11) 1 d PDU D 2
H23G H 0.6704 0.6641 0.9671 0.202 Uiso 0.472(11) 1 calc PR D 2
H23H H 0.6370 0.6240 0.9460 0.202 Uiso 0.472(11) 1 calc PR D 2
C24D C 0.5742(14) 0.6619(8) 0.9607(10) 0.161(9) Uani 0.472(11) 1 d PDU D 2
H24J H 0.5869 0.6555 0.9981 0.241 Uiso 0.472(11) 1 calc PR D 2
H24K H 0.5351 0.6475 0.9397 0.241 Uiso 0.472(11) 1 calc PR D 2
H24L H 0.5649 0.6891 0.9557 0.241 Uiso 0.472(11) 1 calc PR D 2
C504 C 0.2438(3) 0.65698(15) 0.55506(16) 0.0598(11) Uani 1 1 d DU . .
C505 C 0.2774(3) 0.62256(14) 0.56782(17) 0.0576(11) Uani 1 1 d DU . .
H505 H 0.3233 0.6222 0.5865 0.069 Uiso 1 1 calc R . .
C506 C 0.2428(3) 0.58877(15) 0.55285(17) 0.0599(12) Uani 1 1 d DU . .
C507 C 0.1764(3) 0.58917(15) 0.52273(18) 0.0584(11) Uani 1 1 d DU . .
H507 H 0.1530 0.5661 0.5122 0.070 Uiso 1 1 calc R . .
C509 C 0.1770(3) 0.65712(14) 0.52548(17) 0.0548(10) Uani 1 1 d DU . .
H509 H 0.1540 0.6805 0.5172 0.066 Uiso 1 1 calc R . .
C508 C 0.1445(3) 0.62361(14) 0.50826(18) 0.0593(12) Uani 1 1 d DU E .
O503 O 0.07919(18) 0.62494(9) 0.47722(13) 0.0646(9) Uani 1 1 d DU . .
C513 C 0.0514(4) 0.6025(3) 0.4309(3) 0.070(3) Uani 0.573(9) 1 d PDU E 1
C514 C 0.0620(5) 0.6138(3) 0.3865(4) 0.071(3) Uani 0.573(9) 1 d PDU E 1
H514 H 0.0874 0.6357 0.3879 0.085 Uiso 0.573(9) 1 calc PR E 1
C515 C 0.0358(5) 0.5933(3) 0.3398(3) 0.061(2) Uani 0.573(9) 1 d PDU E 1
O504 O 0.0405(4) 0.6035(2) 0.2930(2) 0.079(2) Uani 0.573(9) 1 d PDU E 1
C519 C 0.0791(6) 0.6355(3) 0.2935(4) 0.075(3) Uani 0.573(9) 1 d PDU E 1
H51E H 0.1247 0.6318 0.3183 0.090 Uiso 0.573(9) 1 calc PR E 1
H51F H 0.0616 0.6586 0.3038 0.090 Uiso 0.573(9) 1 calc PR E 1
C520 C 0.0752(7) 0.6388(4) 0.2364(5) 0.092(3) Uani 0.573(9) 1 d PDU E 1
H52A H 0.0290 0.6411 0.2122 0.111 Uiso 0.573(9) 1 calc PR E 1
H52B H 0.0982 0.6620 0.2329 0.111 Uiso 0.573(9) 1 calc PR E 1
C521 C 0.1054(8) 0.6043(5) 0.2208(7) 0.109(5) Uani 0.573(9) 1 d PDU E 1
H52C H 0.1010 0.6068 0.1840 0.163 Uiso 0.573(9) 1 calc PR E 1
H52D H 0.0831 0.5812 0.2248 0.163 Uiso 0.573(9) 1 calc PR E 1
H52E H 0.1517 0.6027 0.2436 0.163 Uiso 0.573(9) 1 calc PR E 1
C516 C -0.0024(6) 0.5623(3) 0.3376(4) 0.063(2) Uani 0.573(9) 1 d PDU E 1
H516 H -0.0228 0.5488 0.3055 0.075 Uiso 0.573(9) 1 calc PR E 1
C518 C 0.0160(8) 0.5701(4) 0.4311(5) 0.069(3) Uani 0.573(9) 1 d PDU E 1
H518 H 0.0103 0.5616 0.4619 0.082 Uiso 0.573(9) 1 calc PR E 1
C517 C -0.0107(6) 0.5508(3) 0.3830(4) 0.060(2) Uani 0.573(9) 1 d PDU E 1
O505 O -0.0483(8) 0.5194(4) 0.3753(5) 0.073(3) Uani 0.573(9) 1 d PDU E 1
C522 C -0.0620(11) 0.5046(6) 0.4167(7) 0.066(3) Uani 0.573(9) 1 d PDU E 1
H52F H -0.0830 0.5241 0.4308 0.079 Uiso 0.573(9) 1 calc PR E 1
H52G H -0.0212 0.4964 0.4454 0.079 Uiso 0.573(9) 1 calc PR E 1
C523 C -0.1072(9) 0.4710(5) 0.3960(10) 0.087(5) Uani 0.573(9) 1 d PDU E 1
H52H H -0.1189 0.4606 0.4247 0.105 Uiso 0.573(9) 1 calc PR E 1
H52I H -0.0843 0.4509 0.3847 0.105 Uiso 0.573(9) 1 calc PR E 1
C524 C -0.1706(13) 0.4823(9) 0.3486(14) 0.138(11) Uani 0.573(9) 1 d PDU E 1
H52J H -0.1976 0.4598 0.3352 0.208 Uiso 0.573(9) 1 calc PR E 1
H52K H -0.1591 0.4933 0.3205 0.208 Uiso 0.573(9) 1 calc PR E 1
H52L H -0.1949 0.5010 0.3603 0.208 Uiso 0.573(9) 1 calc PR E 1
C13E C 0.0613(5) 0.6061(3) 0.4287(4) 0.054(3) Uani 0.427(9) 1 d PDU E 2
C14E C 0.0838(6) 0.6196(4) 0.3922(4) 0.060(3) Uani 0.427(9) 1 d PDU E 2
H14E H 0.1116 0.6411 0.3990 0.072 Uiso 0.427(9) 1 calc PR E 2
C15E C 0.0640(7) 0.6002(4) 0.3441(4) 0.066(3) Uani 0.427(9) 1 d PDU E 2
O04E O 0.0844(5) 0.6152(3) 0.3064(3) 0.069(3) Uani 0.427(9) 1 d PDU E 2
C19E C 0.0582(7) 0.5979(4) 0.2550(4) 0.079(3) Uani 0.427(9) 1 d PDU E 2
H19G H 0.0101 0.5966 0.2423 0.095 Uiso 0.427(9) 1 calc PR E 2
H19H H 0.0753 0.5717 0.2567 0.095 Uiso 0.427(9) 1 calc PR E 2
C20E C 0.0782(11) 0.6216(6) 0.2176(7) 0.099(5) Uani 0.427(9) 1 d PDU E 2
H20K H 0.0639 0.6092 0.1826 0.119 Uiso 0.427(9) 1 calc PR E 2
H20L H 0.1261 0.6244 0.2316 0.119 Uiso 0.427(9) 1 calc PR E 2
C21E C 0.0448(18) 0.6617(6) 0.2126(12) 0.192(13) Uani 0.427(9) 1 d PDU E 2
H21P H 0.0614 0.6788 0.1923 0.288 Uiso 0.427(9) 1 calc PR E 2
H21Q H 0.0548 0.6723 0.2478 0.288 Uiso 0.427(9) 1 calc PR E 2
H21R H -0.0024 0.6590 0.1944 0.288 Uiso 0.427(9) 1 calc PR E 2
C16E C 0.0229(7) 0.5692(4) 0.3355(5) 0.061(3) Uani 0.427(9) 1 d PDU E 2
H16E H 0.0086 0.5563 0.3026 0.073 Uiso 0.427(9) 1 calc PR E 2
C18E C 0.0223(10) 0.5748(5) 0.4237(6) 0.054(3) Uani 0.427(9) 1 d PDU E 2
H18E H 0.0098 0.5660 0.4512 0.065 Uiso 0.427(9) 1 calc PR E 2
C17E C 0.0027(9) 0.5570(5) 0.3743(6) 0.061(3) Uani 0.427(9) 1 d PDU E 2
O05E O -0.0365(9) 0.5263(5) 0.3652(6) 0.061(3) Uani 0.427(9) 1 d PDU E 2
C22E C -0.0509(14) 0.5108(8) 0.4073(9) 0.057(4) Uani 0.427(9) 1 d PDU E 2
H22U H -0.0756 0.5295 0.4193 0.069 Uiso 0.427(9) 1 calc PR E 2
H22V H -0.0099 0.5049 0.4374 0.069 Uiso 0.427(9) 1 calc PR E 2
C23E C -0.0904(10) 0.4753(7) 0.3890(12) 0.074(5) Uani 0.427(9) 1 d PDU E 2
H23I H -0.0941 0.4623 0.4197 0.088 Uiso 0.427(9) 1 calc PR E 2
H23J H -0.0674 0.4580 0.3734 0.088 Uiso 0.427(9) 1 calc PR E 2
C24E C -0.1598(12) 0.4835(10) 0.3474(14) 0.090(8) Uani 0.427(9) 1 d PDU E 2
H24M H -0.1851 0.4599 0.3392 0.135 Uiso 0.427(9) 1 calc PR E 2
H24N H -0.1565 0.4934 0.3152 0.135 Uiso 0.427(9) 1 calc PR E 2
H24O H -0.1815 0.5021 0.3616 0.135 Uiso 0.427(9) 1 calc PR E 2
C604 C 0.05539(18) 0.65667(12) 0.60644(16) 0.0456(9) Uani 1 1 d DU . .
C605 C 0.0404(2) 0.62246(13) 0.57799(18) 0.0516(11) Uani 1 1 d DU . .
H605 H 0.0213 0.6230 0.5406 0.062 Uiso 1 1 calc R . .
C606 C 0.0533(2) 0.58784(12) 0.60439(18) 0.0508(10) Uani 1 1 d DU . .
C607 C 0.0781(2) 0.58713(13) 0.65954(19) 0.0524(10) Uani 1 1 d DU . .
H607 H 0.0878 0.5637 0.6779 0.063 Uiso 1 1 calc R . .
C609 C 0.0789(2) 0.65568(12) 0.66129(16) 0.0437(9) Uani 1 1 d DU . .
H609 H 0.0884 0.6786 0.6810 0.052 Uiso 1 1 calc R . .
C608 C 0.0882(2) 0.62099(12) 0.68693(16) 0.0465(9) Uani 1 1 d DU . .
O603 O 0.11634(17) 0.62023(9) 0.74201(12) 0.0550(7) Uani 1 1 d DU . .
C613 C 0.0796(2) 0.61887(11) 0.77208(17) 0.0497(9) Uani 1 1 d DU F .
C614 C 0.0126(2) 0.61647(13) 0.7503(2) 0.0562(10) Uani 1 1 d DU . .
H614 H -0.0108 0.6144 0.7134 0.067 Uiso 1 1 calc R . .
C615 C -0.0192(2) 0.61726(15) 0.7857(2) 0.0618(11) Uani 1 1 d DU F .
O604 O -0.08549(17) 0.61650(12) 0.76261(17) 0.0760(10) Uani 1 1 d DU . .
C619 C -0.1215(3) 0.6194(2) 0.7962(3) 0.0676(18) Uani 0.846(12) 1 d PDU F 1
H19I H -0.1053 0.6412 0.8205 0.081 Uiso 0.846(12) 1 calc PR F 1
H19J H -0.1156 0.5961 0.8175 0.081 Uiso 0.846(12) 1 calc PR F 1
C620 C -0.1924(3) 0.6249(3) 0.7627(3) 0.083(2) Uani 0.846(12) 1 d PDU F 1
H20M H -0.2071 0.6041 0.7366 0.100 Uiso 0.846(12) 1 calc PR F 1
H20N H -0.1979 0.6491 0.7431 0.100 Uiso 0.846(12) 1 calc PR F 1
C621 C -0.2349(4) 0.6256(4) 0.7949(5) 0.125(4) Uani 0.846(12) 1 d PDU F 1
H21S H -0.2799 0.6315 0.7717 0.188 Uiso 0.846(12) 1 calc PR F 1
H21T H -0.2188 0.6450 0.8224 0.188 Uiso 0.846(12) 1 calc PR F 1
H21U H -0.2335 0.6007 0.8113 0.188 Uiso 0.846(12) 1 calc PR F 1
C19F C -0.1204(10) 0.5936(16) 0.7867(19) 0.091(8) Uani 0.154(12) 1 d PDU F 2
H61E H -0.1050 0.5995 0.8248 0.109 Uiso 0.154(12) 1 calc PR F 2
H61F H -0.1121 0.5664 0.7829 0.109 Uiso 0.154(12) 1 calc PR F 2
C20F C -0.1921(11) 0.6016(15) 0.7607(18) 0.078(7) Uani 0.154(12) 1 d PDU F 2
H62A H -0.2060 0.5957 0.7227 0.094 Uiso 0.154(12) 1 calc PR F 2
H62B H -0.1988 0.6291 0.7637 0.094 Uiso 0.154(12) 1 calc PR F 2
C21F C -0.2372(16) 0.580(2) 0.782(2) 0.130(16) Uani 0.154(12) 1 d PDU F 2
H62C H -0.2827 0.5840 0.7586 0.195 Uiso 0.154(12) 1 calc PR F 2
H62D H -0.2306 0.5896 0.8175 0.195 Uiso 0.154(12) 1 calc PR F 2
H62E H -0.2271 0.5529 0.7842 0.195 Uiso 0.154(12) 1 calc PR F 2
C616 C 0.0150(2) 0.61851(16) 0.8405(2) 0.0651(12) Uani 1 1 d DU . .
H616 H -0.0074 0.6182 0.8639 0.078 Uiso 1 1 calc R F .
C618 C 0.1159(2) 0.62044(12) 0.82663(17) 0.0519(9) Uani 1 1 d DU . .
H618 H 0.1622 0.6217 0.8402 0.062 Uiso 1 1 calc R F .
C617 C 0.0826(2) 0.62015(14) 0.85980(18) 0.0586(11) Uani 1 1 d DU F .
O605 O 0.11168(17) 0.62124(12) 0.91340(14) 0.0741(11) Uani 1 1 d DU . .
C622 C 0.1812(5) 0.6239(9) 0.9371(6) 0.052(3) Uani 0.57(9) 1 d PDU F 1
H62F H 0.1957 0.6494 0.9308 0.062 Uiso 0.57(9) 1 calc PR F 1
H62G H 0.2014 0.6047 0.9218 0.062 Uiso 0.57(9) 1 calc PR F 1
C623 C 0.2012(8) 0.6170(14) 0.9966(6) 0.072(5) Uani 0.57(9) 1 d PDU F 1
H62H H 0.1873 0.5913 1.0027 0.087 Uiso 0.57(9) 1 calc PR F 1
H62I H 0.1800 0.6358 1.0116 0.087 Uiso 0.57(9) 1 calc PR F 1
C624 C 0.2765(8) 0.6205(10) 1.0239(8) 0.066(6) Uani 0.57(9) 1 d PDU F 1
H62J H 0.2903 0.6142 1.0613 0.098 Uiso 0.57(9) 1 calc PR F 1
H62K H 0.2896 0.6466 1.0203 0.098 Uiso 0.57(9) 1 calc PR F 1
H62L H 0.2971 0.6031 1.0071 0.098 Uiso 0.57(9) 1 calc PR F 1
C22F C 0.1806(8) 0.6285(17) 0.9348(10) 0.072(6) Uani 0.43(9) 1 d PDU F 2
H22W H 0.1899 0.6536 0.9232 0.086 Uiso 0.43(9) 1 calc PR F 2
H22Z H 0.2037 0.6089 0.9228 0.086 Uiso 0.43(9) 1 calc PR F 2
C23F C 0.2029(13) 0.6275(12) 0.9950(10) 0.069(6) Uani 0.43(9) 1 d PDU F 2
H23K H 0.1871 0.6041 1.0061 0.082 Uiso 0.43(9) 1 calc PR F 2
H23L H 0.1851 0.6496 1.0073 0.082 Uiso 0.43(9) 1 calc PR F 2
C24F C 0.2787(13) 0.6286(18) 1.0194(15) 0.086(10) Uani 0.43(9) 1 d PDU F 2
H24P H 0.2937 0.6309 1.0578 0.129 Uiso 0.43(9) 1 calc PR F 2
H24Q H 0.2941 0.6503 1.0052 0.129 Uiso 0.43(9) 1 calc PR F 2
H24R H 0.2959 0.6051 1.0105 0.129 Uiso 0.43(9) 1 calc PR F 2
K1 K 0.78673(4) 0.25637(2) 0.87347(3) 0.0448(2) Uani 1 1 d U . .
K2 K 0.38653(5) 0.24305(3) 0.51790(3) 0.0486(2) Uani 1 1 d U . .
K3 K 0.32408(7) 0.49960(3) 0.87080(4) 0.0669(3) Uani 1 1 d DU . .
K4 K 0.36038(5) 0.49081(3) 0.50605(4) 0.0569(2) Uani 1 1 d DU . .
O1Z O 0.32394(17) 0.19016(8) 0.44897(13) 0.0644(9) Uani 1 1 d DU . .
N1Z N 0.3459(2) 0.12898(9) 0.4418(2) 0.0607(10) Uani 1 1 d DU . .
C1Z C 0.3093(2) 0.15671(12) 0.44587(16) 0.0548(10) Uani 1 1 d DU . .
H1Z H 0.2680 0.1503 0.4464 0.066 Uiso 1 1 calc R . .
C2Z C 0.3292(4) 0.08931(15) 0.4403(4) 0.105(3) Uani 1 1 d DU . .
H2Z1 H 0.3651 0.0739 0.4387 0.158 Uiso 0.50 1 calc PR . .
H2Z2 H 0.2897 0.0843 0.4090 0.158 Uiso 0.50 1 calc PR . .
H2Z3 H 0.3214 0.0828 0.4721 0.158 Uiso 0.50 1 calc PR . .
H2Z4 H 0.2857 0.0868 0.4412 0.158 Uiso 0.50 1 calc PR . .
H2Z5 H 0.3611 0.0764 0.4709 0.158 Uiso 0.50 1 calc PR . .
H2Z6 H 0.3294 0.0779 0.4078 0.158 Uiso 0.50 1 calc PR . .
C3Z C 0.4081(3) 0.1375(2) 0.4374(3) 0.102(2) Uani 1 1 d DU . .
H3Z1 H 0.4294 0.1137 0.4345 0.153 Uiso 0.50 1 calc PR . .
H3Z2 H 0.4361 0.1514 0.4688 0.153 Uiso 0.50 1 calc PR . .
H3Z3 H 0.4003 0.1530 0.4059 0.153 Uiso 0.50 1 calc PR . .
H3Z4 H 0.4145 0.1650 0.4383 0.153 Uiso 0.50 1 calc PR . .
H3Z5 H 0.4078 0.1273 0.4040 0.153 Uiso 0.50 1 calc PR . .
H3Z6 H 0.4436 0.1257 0.4669 0.153 Uiso 0.50 1 calc PR . .
O1Y O 0.41471(17) 0.26208(10) 0.43108(13) 0.0600(8) Uani 1 1 d DU . .
N1Y N 0.4683(2) 0.23806(13) 0.3829(2) 0.0718(12) Uani 1 1 d DU . .
C1Y C 0.4550(2) 0.24066(13) 0.42620(18) 0.0556(9) Uani 1 1 d DU . .
H1Y H 0.4786 0.2248 0.4552 0.067 Uiso 1 1 calc R . .
C2Y C 0.5121(4) 0.2093(2) 0.3781(4) 0.110(3) Uani 1 1 d DU . .
H2Y1 H 0.5161 0.2118 0.3439 0.165 Uiso 0.50 1 calc PR . .
H2Y2 H 0.4949 0.1842 0.3808 0.165 Uiso 0.50 1 calc PR . .
H2Y3 H 0.5551 0.2125 0.4065 0.165 Uiso 0.50 1 calc PR . .
H2Y4 H 0.5280 0.1938 0.4102 0.165 Uiso 0.50 1 calc PR . .
H2Y5 H 0.5491 0.2215 0.3733 0.165 Uiso 0.50 1 calc PR . .
H2Y6 H 0.4890 0.1932 0.3477 0.165 Uiso 0.50 1 calc PR . .
C3Y C 0.4334(4) 0.2607(2) 0.3363(3) 0.099(2) Uani 1 1 d DU . .
H3Y1 H 0.4501 0.2551 0.3088 0.149 Uiso 0.50 1 calc PR . .
H3Y2 H 0.4396 0.2877 0.3454 0.149 Uiso 0.50 1 calc PR . .
H3Y3 H 0.3868 0.2546 0.3233 0.149 Uiso 0.50 1 calc PR . .
H3Y4 H 0.4009 0.2765 0.3429 0.149 Uiso 0.50 1 calc PR . .
H3Y5 H 0.4114 0.2439 0.3063 0.149 Uiso 0.50 1 calc PR . .
H3Y6 H 0.4642 0.2770 0.3284 0.149 Uiso 0.50 1 calc PR . .
O1X O 0.3528(2) 0.19119(11) 0.58030(15) 0.0753(10) Uani 1 1 d DU . .
N1X N 0.3543(2) 0.12785(12) 0.59573(18) 0.0655(11) Uani 1 1 d DU . .
C1X C 0.3734(3) 0.15908(15) 0.57765(19) 0.0649(12) Uani 1 1 d DU . .
H1X H 0.4046 0.1563 0.5619 0.078 Uiso 1 1 calc R . .
C2X C 0.3075(3) 0.1296(2) 0.6201(3) 0.0862(17) Uani 1 1 d DU . .
H2X1 H 0.3000 0.1041 0.6307 0.129 Uiso 0.50 1 calc PR . .
H2X2 H 0.2665 0.1400 0.5949 0.129 Uiso 0.50 1 calc PR . .
H2X3 H 0.3241 0.1461 0.6512 0.129 Uiso 0.50 1 calc PR . .
H2X4 H 0.2937 0.1560 0.6205 0.129 Uiso 0.50 1 calc PR . .
H2X5 H 0.3273 0.1201 0.6563 0.129 Uiso 0.50 1 calc PR . .
H2X6 H 0.2696 0.1141 0.6000 0.129 Uiso 0.50 1 calc PR . .
C3X C 0.3770(3) 0.09082(18) 0.5886(3) 0.0916(19) Uani 1 1 d DU . .
H3X1 H 0.3580 0.0716 0.6043 0.137 Uiso 0.50 1 calc PR . .
H3X2 H 0.4246 0.0899 0.6057 0.137 Uiso 0.50 1 calc PR . .
H3X3 H 0.3639 0.0857 0.5508 0.137 Uiso 0.50 1 calc PR . .
H3X4 H 0.4063 0.0932 0.5696 0.137 Uiso 0.50 1 calc PR . .
H3X5 H 0.3398 0.0749 0.5682 0.137 Uiso 0.50 1 calc PR . .
H3X6 H 0.4005 0.0792 0.6231 0.137 Uiso 0.50 1 calc PR . .
O1W O 0.25980(16) 0.27157(10) 0.45913(12) 0.0560(7) Uani 1 1 d DU . .
N1W N 0.2157(2) 0.24090(13) 0.51048(17) 0.0690(11) Uani 1 1 d DU . .
C1W C 0.2258(2) 0.24657(14) 0.46596(18) 0.0558(10) Uani 1 1 d DU . .
H1W H 0.2047 0.2298 0.4374 0.067 Uiso 1 1 calc R . .
C2W C 0.1790(4) 0.2079(2) 0.5156(3) 0.097(2) Uani 1 1 d DU . .
H2W1 H 0.1767 0.2079 0.5505 0.146 Uiso 0.50 1 calc PR . .
H2W2 H 0.2007 0.1847 0.5111 0.146 Uiso 0.50 1 calc PR . .
H2W3 H 0.1349 0.2089 0.4884 0.146 Uiso 0.50 1 calc PR . .
H2W4 H 0.1648 0.1931 0.4829 0.146 Uiso 0.50 1 calc PR . .
H2W5 H 0.1408 0.2163 0.5223 0.146 Uiso 0.50 1 calc PR . .
H2W6 H 0.2067 0.1921 0.5450 0.146 Uiso 0.50 1 calc PR . .
C3W C 0.2473(4) 0.26427(19) 0.5567(2) 0.089(2) Uani 1 1 d DU . .
H3W1 H 0.2346 0.2556 0.5854 0.134 Uiso 0.50 1 calc PR . .
H3W2 H 0.2339 0.2907 0.5483 0.134 Uiso 0.50 1 calc PR . .
H3W3 H 0.2946 0.2623 0.5678 0.134 Uiso 0.50 1 calc PR . .
H3W4 H 0.2742 0.2835 0.5489 0.134 Uiso 0.50 1 calc PR . .
H3W5 H 0.2748 0.2483 0.5860 0.134 Uiso 0.50 1 calc PR . .
H3W6 H 0.2141 0.2768 0.5665 0.134 Uiso 0.50 1 calc PR . .
O1V O 0.2472(3) 0.47188(18) 0.4305(2) 0.0679(18) Uani 0.701(10) 1 d PDU . 1
N1V N 0.1371(3) 0.4773(3) 0.3829(3) 0.065(2) Uani 0.701(10) 1 d PDU . 1
C1V C 0.1975(3) 0.47089(19) 0.3869(3) 0.0576(17) Uani 0.701(10) 1 d PDU . 1
H1V H 0.2045 0.4652 0.3556 0.069 Uiso 0.701(10) 1 calc PR . 1
C2V C 0.1256(7) 0.4896(5) 0.4294(5) 0.105(6) Uani 0.701(10) 1 d PDU . 1
H2V1 H 0.0789 0.4940 0.4198 0.158 Uiso 0.350(5) 1 calc PR . 1
H2V2 H 0.1495 0.5132 0.4429 0.158 Uiso 0.350(5) 1 calc PR . 1
H2V3 H 0.1406 0.4700 0.4567 0.158 Uiso 0.350(5) 1 calc PR . 1
H2V4 H 0.1671 0.4908 0.4598 0.158 Uiso 0.350(5) 1 calc PR . 1
H2V5 H 0.0965 0.4716 0.4367 0.158 Uiso 0.350(5) 1 calc PR . 1
H2V6 H 0.1054 0.5148 0.4229 0.158 Uiso 0.350(5) 1 calc PR . 1
C3V C 0.0827(5) 0.4784(3) 0.3338(4) 0.096(4) Uani 0.701(10) 1 d PDU . 1
H3V1 H 0.0427 0.4826 0.3402 0.144 Uiso 0.350(5) 1 calc PR . 1
H3V2 H 0.0795 0.4542 0.3153 0.144 Uiso 0.350(5) 1 calc PR . 1
H3V3 H 0.0885 0.4990 0.3121 0.144 Uiso 0.350(5) 1 calc PR . 1
H3V4 H 0.0978 0.4746 0.3049 0.144 Uiso 0.350(5) 1 calc PR . 1
H3V5 H 0.0610 0.5030 0.3298 0.144 Uiso 0.350(5) 1 calc PR . 1
H3V6 H 0.0520 0.4582 0.3330 0.144 Uiso 0.350(5) 1 calc PR . 1
O1O O 0.2428(6) 0.4620(4) 0.4687(5) 0.081(4) Uani 0.299(10) 1 d PDU . 2
N1O N 0.1539(7) 0.4726(5) 0.3936(6) 0.056(4) Uani 0.299(10) 1 d PDU . 2
C1O C 0.2177(8) 0.4667(5) 0.4205(7) 0.070(4) Uani 0.299(10) 1 d PDU . 2
H1O H 0.2453 0.4660 0.4012 0.084 Uiso 0.299(10) 1 calc PR . 2
C2O C 0.1106(12) 0.4754(8) 0.4215(9) 0.070(6) Uani 0.299(10) 1 d PDU . 2
H2O1 H 0.0673 0.4830 0.3969 0.105 Uiso 0.150(5) 1 calc PR . 2
H2O2 H 0.1274 0.4943 0.4496 0.105 Uiso 0.150(5) 1 calc PR . 2
H2O3 H 0.1078 0.4507 0.4369 0.105 Uiso 0.150(5) 1 calc PR . 2
H2O4 H 0.1344 0.4690 0.4587 0.105 Uiso 0.150(5) 1 calc PR . 2
H2O5 H 0.0743 0.4577 0.4060 0.105 Uiso 0.150(5) 1 calc PR . 2
H2O6 H 0.0939 0.5013 0.4187 0.105 Uiso 0.150(5) 1 calc PR . 2
C3O C 0.1280(13) 0.4791(6) 0.3373(6) 0.082(6) Uani 0.299(10) 1 d PDU . 2
H3O1 H 0.0838 0.4893 0.3262 0.124 Uiso 0.150(5) 1 calc PR . 2
H3O2 H 0.1268 0.4550 0.3190 0.124 Uiso 0.150(5) 1 calc PR . 2
H3O3 H 0.1558 0.4972 0.3285 0.124 Uiso 0.150(5) 1 calc PR . 2
H3O4 H 0.1605 0.4717 0.3230 0.124 Uiso 0.150(5) 1 calc PR . 2
H3O5 H 0.1174 0.5060 0.3302 0.124 Uiso 0.150(5) 1 calc PR . 2
H3O6 H 0.0885 0.4639 0.3206 0.124 Uiso 0.150(5) 1 calc PR . 2
O1U O 0.3835(3) 0.45226(13) 0.95669(19) 0.0666(13) Uani 0.759(7) 1 d PDU . 1
N1U N 0.4220(4) 0.3932(2) 0.9840(3) 0.070(2) Uani 0.759(7) 1 d PDU . 1
C1U C 0.4014(4) 0.42050(19) 0.9476(3) 0.0672(18) Uani 0.759(7) 1 d PDU . 1
H1U H 0.4004 0.4155 0.9133 0.081 Uiso 0.759(7) 1 calc PR . 1
C2U C 0.4217(7) 0.3953(4) 1.0373(4) 0.102(4) Uani 0.759(7) 1 d PDU . 1
H2U1 H 0.4376 0.3713 1.0557 0.153 Uiso 0.379(3) 1 calc PR . 1
H2U2 H 0.3773 0.4000 1.0351 0.153 Uiso 0.379(3) 1 calc PR . 1
H2U3 H 0.4502 0.4160 1.0567 0.153 Uiso 0.379(3) 1 calc PR . 1
H2U4 H 0.4058 0.4202 1.0426 0.153 Uiso 0.379(3) 1 calc PR . 1
H2U5 H 0.4661 0.3915 1.0633 0.153 Uiso 0.379(3) 1 calc PR . 1
H2U6 H 0.3932 0.3755 1.0416 0.153 Uiso 0.379(3) 1 calc PR . 1
C3U C 0.4408(7) 0.3565(3) 0.9704(6) 0.086(4) Uani 0.759(7) 1 d PDU . 1
H3U1 H 0.4522 0.3394 1.0008 0.129 Uiso 0.379(3) 1 calc PR . 1
H3U2 H 0.4784 0.3595 0.9605 0.129 Uiso 0.379(3) 1 calc PR . 1
H3U3 H 0.4043 0.3457 0.9407 0.129 Uiso 0.379(3) 1 calc PR . 1
H3U4 H 0.4378 0.3570 0.9338 0.129 Uiso 0.379(3) 1 calc PR . 1
H3U5 H 0.4115 0.3369 0.9742 0.129 Uiso 0.379(3) 1 calc PR . 1
H3U6 H 0.4856 0.3508 0.9940 0.129 Uiso 0.379(3) 1 calc PR . 1
O1N O 0.2822(9) 0.4578(4) 0.9134(6) 0.075(3) Uani 0.241(7) 1 d PDU . 2
N1N N 0.2744(11) 0.3947(5) 0.9013(8) 0.068(5) Uani 0.241(7) 1 d PDU . 2
C1N C 0.2717(10) 0.4261(4) 0.9277(7) 0.074(4) Uani 0.241(7) 1 d PDU . 2
H1N H 0.2614 0.4240 0.9581 0.089 Uiso 0.241(7) 1 calc PR . 2
C2N C 0.287(2) 0.3966(10) 0.8531(12) 0.105(9) Uani 0.241(7) 1 d PDU . 2
H2N1 H 0.2907 0.3708 0.8409 0.158 Uiso 0.121(3) 1 calc PR . 2
H2N2 H 0.3286 0.4100 0.8603 0.158 Uiso 0.121(3) 1 calc PR . 2
H2N3 H 0.2519 0.4101 0.8259 0.158 Uiso 0.121(3) 1 calc PR . 2
H2N4 H 0.2901 0.4232 0.8438 0.158 Uiso 0.121(3) 1 calc PR . 2
H2N5 H 0.2522 0.3840 0.8244 0.158 Uiso 0.121(3) 1 calc PR . 2
H2N6 H 0.3288 0.3839 0.8588 0.158 Uiso 0.121(3) 1 calc PR . 2
C3N C 0.261(2) 0.3573(7) 0.9169(15) 0.088(10) Uani 0.241(7) 1 d PDU . 2
H3N1 H 0.2688 0.3382 0.8938 0.132 Uiso 0.121(3) 1 calc PR . 2
H3N2 H 0.2160 0.3560 0.9138 0.132 Uiso 0.121(3) 1 calc PR . 2
H3N3 H 0.2904 0.3525 0.9535 0.132 Uiso 0.121(3) 1 calc PR . 2
H3N4 H 0.2479 0.3596 0.9469 0.132 Uiso 0.121(3) 1 calc PR . 2
H3N5 H 0.3008 0.3418 0.9270 0.132 Uiso 0.121(3) 1 calc PR . 2
H3N6 H 0.2264 0.3453 0.8872 0.132 Uiso 0.121(3) 1 calc PR . 2
O1T O 0.2223(3) 0.45020(15) 0.8567(2) 0.0790(16) Uani 0.724(7) 1 d PDU . 1
N1T N 0.2499(3) 0.39051(18) 0.8880(3) 0.0548(16) Uani 0.724(7) 1 d PDU . 1
C1T C 0.2281(3) 0.42566(18) 0.8897(3) 0.0646(16) Uani 0.724(7) 1 d PDU . 1
H1T H 0.2163 0.4320 0.9185 0.078 Uiso 0.724(7) 1 calc PR . 1
C2T C 0.2659(6) 0.3778(3) 0.8440(4) 0.088(3) Uani 0.724(7) 1 d PDU . 1
H2T1 H 0.2807 0.3514 0.8497 0.132 Uiso 0.362(3) 1 calc PR . 1
H2T2 H 0.3006 0.3938 0.8414 0.132 Uiso 0.362(3) 1 calc PR . 1
H2T3 H 0.2272 0.3797 0.8113 0.132 Uiso 0.362(3) 1 calc PR . 1
H2T4 H 0.2583 0.3985 0.8185 0.132 Uiso 0.362(3) 1 calc PR . 1
H2T5 H 0.2384 0.3561 0.8269 0.132 Uiso 0.362(3) 1 calc PR . 1
H2T6 H 0.3118 0.3703 0.8570 0.132 Uiso 0.362(3) 1 calc PR . 1
C3T C 0.2514(7) 0.3619(3) 0.9265(5) 0.082(3) Uani 0.724(7) 1 d PDU . 1
H3T1 H 0.2691 0.3382 0.9187 0.122 Uiso 0.362(3) 1 calc PR . 1
H3T2 H 0.2072 0.3575 0.9249 0.122 Uiso 0.362(3) 1 calc PR . 1
H3T3 H 0.2791 0.3706 0.9619 0.122 Uiso 0.362(3) 1 calc PR . 1
H3T4 H 0.2345 0.3727 0.9516 0.122 Uiso 0.362(3) 1 calc PR . 1
H3T5 H 0.2964 0.3534 0.9454 0.122 Uiso 0.362(3) 1 calc PR . 1
H3T6 H 0.2245 0.3403 0.9084 0.122 Uiso 0.362(3) 1 calc PR . 1
O1M O 0.4295(10) 0.4629(4) 0.9595(7) 0.091(4) Uani 0.276(7) 1 d PDU . 2
N1M N 0.4473(9) 0.4016(5) 0.9860(7) 0.062(5) Uani 0.276(7) 1 d PDU . 2
C1M C 0.4357(9) 0.4289(5) 0.9502(7) 0.079(5) Uani 0.276(7) 1 d PDU . 2
H1M H 0.4320 0.4221 0.9157 0.094 Uiso 0.276(7) 1 calc PR . 2
C2M C 0.4587(15) 0.4080(7) 1.0411(7) 0.078(7) Uani 0.276(7) 1 d PDU . 2
H2M1 H 0.4685 0.3838 1.0601 0.117 Uiso 0.138(3) 1 calc PR . 2
H2M2 H 0.4197 0.4192 1.0438 0.117 Uiso 0.138(3) 1 calc PR . 2
H2M3 H 0.4956 0.4253 1.0566 0.117 Uiso 0.138(3) 1 calc PR . 2
H2M4 H 0.4541 0.4351 1.0469 0.117 Uiso 0.138(3) 1 calc PR . 2
H2M5 H 0.5029 0.3997 1.0632 0.117 Uiso 0.138(3) 1 calc PR . 2
H2M6 H 0.4270 0.3935 1.0504 0.117 Uiso 0.138(3) 1 calc PR . 2
C3M C 0.4545(17) 0.3626(6) 0.9718(13) 0.065(6) Uani 0.276(7) 1 d PDU . 2
H3M1 H 0.4623 0.3461 1.0024 0.097 Uiso 0.138(3) 1 calc PR . 2
H3M2 H 0.4914 0.3608 0.9607 0.097 Uiso 0.138(3) 1 calc PR . 2
H3M3 H 0.4147 0.3545 0.9428 0.097 Uiso 0.138(3) 1 calc PR . 2
H3M4 H 0.4500 0.3616 0.9348 0.097 Uiso 0.138(3) 1 calc PR . 2
H3M5 H 0.4209 0.3468 0.9766 0.097 Uiso 0.138(3) 1 calc PR . 2
H3M6 H 0.4976 0.3531 0.9944 0.097 Uiso 0.138(3) 1 calc PR . 2
O1S O 0.82304(19) 0.30830(11) 0.81413(13) 0.0680(9) Uani 1 1 d DU . .
N1S N 0.8285(2) 0.36911(11) 0.78952(17) 0.0575(9) Uani 1 1 d DU . .
C1S C 0.8061(3) 0.34219(16) 0.81139(18) 0.0641(12) Uani 1 1 d DU . .
H1S H 0.7752 0.3490 0.8260 0.077 Uiso 1 1 calc R . .
C2S C 0.8741(3) 0.36030(18) 0.7649(2) 0.0727(14) Uani 1 1 d DU . .
H2S1 H 0.8846 0.3835 0.7502 0.109 Uiso 0.50 1 calc PR . .
H2S2 H 0.8545 0.3418 0.7367 0.109 Uiso 0.50 1 calc PR . .
H2S3 H 0.9140 0.3497 0.7914 0.109 Uiso 0.50 1 calc PR . .
H2S4 H 0.8841 0.3331 0.7686 0.109 Uiso 0.50 1 calc PR . .
H2S5 H 0.9142 0.3749 0.7821 0.109 Uiso 0.50 1 calc PR . .
H2S6 H 0.8548 0.3669 0.7274 0.109 Uiso 0.50 1 calc PR . .
C3S C 0.8097(3) 0.40853(16) 0.7891(3) 0.0794(16) Uani 1 1 d DU . .
H3S1 H 0.8315 0.4238 0.7708 0.119 Uiso 0.50 1 calc PR . .
H3S2 H 0.8224 0.4176 0.8254 0.119 Uiso 0.50 1 calc PR . .
H3S3 H 0.7624 0.4108 0.7707 0.119 Uiso 0.50 1 calc PR . .
H3S4 H 0.7793 0.4110 0.8071 0.119 Uiso 0.50 1 calc PR . .
H3S5 H 0.7885 0.4172 0.7525 0.119 Uiso 0.50 1 calc PR . .
H3S6 H 0.8485 0.4240 0.8073 0.119 Uiso 0.50 1 calc PR . .
O1Q O 0.3867(6) 0.5574(3) 0.9357(6) 0.057(2) Uani 0.663(8) 1 d PDU . 1
N1Q N 0.3719(4) 0.6211(2) 0.9369(3) 0.046(2) Uani 0.663(8) 1 d PDU . 1
C1Q C 0.3602(3) 0.58739(17) 0.9146(2) 0.0455(14) Uani 0.663(8) 1 d PDU . 1
H1Q H 0.3289 0.5859 0.8795 0.055 Uiso 0.663(8) 1 calc PR . 1
C2Q C 0.3409(4) 0.65501(19) 0.9085(3) 0.061(2) Uani 0.663(8) 1 d PDU . 1
H2Q1 H 0.3560 0.6771 0.9316 0.091 Uiso 0.332(4) 1 calc PR . 1
H2Q2 H 0.2935 0.6527 0.8972 0.091 Uiso 0.332(4) 1 calc PR . 1
H2Q3 H 0.3521 0.6582 0.8774 0.091 Uiso 0.332(4) 1 calc PR . 1
H2Q4 H 0.3117 0.6482 0.8726 0.091 Uiso 0.332(4) 1 calc PR . 1
H2Q5 H 0.3742 0.6726 0.9069 0.091 Uiso 0.332(4) 1 calc PR . 1
H2Q6 H 0.3157 0.6671 0.9267 0.091 Uiso 0.332(4) 1 calc PR . 1
C3Q C 0.4192(4) 0.6261(2) 0.9904(2) 0.0554(19) Uani 0.663(8) 1 d PDU . 1
H3Q1 H 0.4216 0.6530 1.0000 0.083 Uiso 0.332(4) 1 calc PR . 1
H3Q2 H 0.4620 0.6174 0.9925 0.083 Uiso 0.332(4) 1 calc PR . 1
H3Q3 H 0.4058 0.6112 1.0147 0.083 Uiso 0.332(4) 1 calc PR . 1
H3Q4 H 0.4380 0.6014 1.0048 0.083 Uiso 0.332(4) 1 calc PR . 1
H3Q5 H 0.3976 0.6370 1.0123 0.083 Uiso 0.332(4) 1 calc PR . 1
H3Q6 H 0.4538 0.6432 0.9901 0.083 Uiso 0.332(4) 1 calc PR . 1
O1P O 0.3774(13) 0.5591(5) 0.9380(12) 0.058(4) Uani 0.337(8) 1 d PDU . 2
N1P N 0.3819(9) 0.6231(4) 0.9421(6) 0.064(5) Uani 0.337(8) 1 d PDU . 2
C1P C 0.3888(8) 0.5892(3) 0.9640(5) 0.065(4) Uani 0.337(8) 1 d PDU . 2
H1P H 0.4031 0.5877 1.0013 0.078 Uiso 0.337(8) 1 calc PR . 2
C2P C 0.3585(13) 0.6277(5) 0.8854(5) 0.099(7) Uani 0.337(8) 1 d PDU . 2
H2P1 H 0.3578 0.6547 0.8768 0.148 Uiso 0.168(4) 1 calc PR . 2
H2P2 H 0.3144 0.6173 0.8691 0.148 Uiso 0.168(4) 1 calc PR . 2
H2P3 H 0.3876 0.6142 0.8719 0.148 Uiso 0.168(4) 1 calc PR . 2
H2P4 H 0.3487 0.6028 0.8684 0.148 Uiso 0.168(4) 1 calc PR . 2
H2P5 H 0.3921 0.6402 0.8762 0.148 Uiso 0.168(4) 1 calc PR . 2
H2P6 H 0.3190 0.6432 0.8733 0.148 Uiso 0.168(4) 1 calc PR . 2
C3P C 0.3961(9) 0.6579(4) 0.9733(6) 0.074(5) Uani 0.337(8) 1 d PDU . 2
H3P1 H 0.3889 0.6798 0.9498 0.111 Uiso 0.168(4) 1 calc PR . 2
H3P2 H 0.4415 0.6575 0.9982 0.111 Uiso 0.168(4) 1 calc PR . 2
H3P3 H 0.3673 0.6596 0.9929 0.111 Uiso 0.168(4) 1 calc PR . 2
H3P4 H 0.4096 0.6515 1.0108 0.111 Uiso 0.168(4) 1 calc PR . 2
H3P5 H 0.3570 0.6738 0.9624 0.111 Uiso 0.168(4) 1 calc PR . 2
H3P6 H 0.4312 0.6717 0.9677 0.111 Uiso 0.168(4) 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
N201 Mn1 N301 123.33(17) . .
N201 Mn1 N101 116.41(14) . .
N301 Mn1 N101 113.62(16) . .
N201 Mn1 N1 81.15(13) . .
N301 Mn1 N1 81.41(15) . .
N101 Mn1 N1 81.62(13) . .
C101 N1 C301 112.9(4) . .
C101 N1 C201 112.9(4) . .
C301 N1 C201 112.5(4) . .
C101 N1 Mn1 106.1(3) . .
C301 N1 Mn1 106.5(3) . .
C201 N1 Mn1 105.3(2) . .
N1 C101 C102 112.0(4) . .
N1 C101 H10C 109.2 . .
C102 C101 H10C 109.2 . .
N1 C101 H10D 109.2 . .
C102 C101 H10D 109.2 . .
H10C C101 H10D 107.9 . .
N101 C102 C101 108.4(3) . .
N101 C102 H10A 110.0 . .
C101 C102 H10A 110.0 . .
N101 C102 H10B 110.0 . .
C101 C102 H10B 110.0 . .
H10A C102 H10B 108.4 . .
C103 N101 C102 117.1(3) . .
C103 N101 Mn1 130.1(3) . .
C102 N101 Mn1 109.8(3) . .
C103 O101 K1 128.4(3) . .
O101 C103 N101 126.6(4) . .
O101 C103 C104 117.0(4) . .
N101 C103 C104 116.4(3) . .
N1 C201 C202 110.9(4) . .
N1 C201 H20A 109.5 . .
C202 C201 H20A 109.5 . .
N1 C201 H20B 109.5 . .
C202 C201 H20B 109.5 . .
H20A C201 H20B 108.1 . .
N201 C202 C201 107.6(4) . .
N201 C202 H20C 110.2 . .
C201 C202 H20C 110.2 . .
N201 C202 H20D 110.2 . .
C201 C202 H20D 110.2 . .
H20C C202 H20D 108.5 . .
C203 N201 C202 118.2(3) . .
C203 N201 Mn1 129.9(3) . .
C202 N201 Mn1 110.6(2) . .
C203 O201 K2 134.5(3) . .
O201 C203 N201 127.4(4) . .
O201 C203 C204 120.9(3) . .
N201 C203 C204 111.7(3) . .
N1 C301 C302 111.5(4) . .
N1 C301 H30C 109.3 . .
C302 C301 H30C 109.3 . .
N1 C301 H30D 109.3 . .
C302 C301 H30D 109.3 . .
H30C C301 H30D 108.0 . .
N301 C302 C301 108.0(4) . .
N301 C302 H30A 110.1 . .
C301 C302 H30A 110.1 . .
N301 C302 H30B 110.1 . .
C301 C302 H30B 110.1 . .
H30A C302 H30B 108.4 . .
C303 N301 C302 119.2(5) . .
C303 N301 Mn1 131.7(4) . .
C302 N301 Mn1 108.9(3) . .
O301 C303 N301 125.7(5) . .
O301 C303 C304 117.1(4) . .
N301 C303 C304 117.2(4) . .
N102 Mn2 N202 119.70(17) . .
N102 Mn2 N302 117.07(16) . .
N202 Mn2 N302 116.04(16) . .
N102 Mn2 N2 80.24(14) . .
N202 Mn2 N2 81.14(14) . .
N302 Mn2 N2 81.68(16) . .
C311 N2 C211 112.1(4) . .
C311 N2 C111 113.9(4) . .
C211 N2 C111 112.1(4) . .
C311 N2 Mn2 105.4(3) . .
C211 N2 Mn2 106.2(3) . .
C111 N2 Mn2 106.4(3) . .
N2 C111 C112 111.3(4) . .
N2 C111 H11C 109.4 . .
C112 C111 H11C 109.4 . .
N2 C111 H11D 109.4 . .
C112 C111 H11D 109.4 . .
H11C C111 H11D 108.0 . .
N102 C112 C111 106.1(4) . .
N102 C112 H11E 110.5 . .
C111 C112 H11E 110.5 . .
N102 C112 H11F 110.5 . .
C111 C112 H11F 110.5 . .
H11E C112 H11F 108.7 . .
C110 N102 C112 117.2(4) . .
C110 N102 Mn2 126.0(3) . .
C112 N102 Mn2 112.8(3) . .
O102 C110 N102 128.3(4) . .
O102 C110 C106 119.7(4) . .
N102 C110 C106 112.0(4) . .
N2 C211 C212 111.4(4) . .
N2 C211 H21A 109.4 . .
C212 C211 H21A 109.4 . .
N2 C211 H21B 109.4 . .
C212 C211 H21B 109.4 . .
H21A C211 H21B 108.0 . .
N202 C212 C211 107.3(4) . .
N202 C212 H21C 110.3 . .
C211 C212 H21C 110.3 . .
N202 C212 H21D 110.3 . .
C211 C212 H21D 110.3 . .
H21C C212 H21D 108.5 . .
C210 N202 C212 115.2(4) . .
C210 N202 Mn2 132.6(3) . .
C212 N202 Mn2 110.1(3) . .
C210 O202 K4 132.3(3) . .
O202 C210 N202 126.8(4) . .
O202 C210 C206 118.0(3) . .
N202 C210 C206 115.2(4) . .
N2 C311 C312 112.2(4) . .
N2 C311 H31C 109.2 . .
C312 C311 H31C 109.2 . .
N2 C311 H31D 109.2 . .
C312 C311 H31D 109.2 . .
H31C C311 H31D 107.9 . .
N302 C312 C311 109.3(4) . .
N302 C312 H31E 109.8 . .
C311 C312 H31E 109.8 . .
N302 C312 H31F 109.8 . .
C311 C312 H31F 109.8 . .
H31E C312 H31F 108.3 . .
C310 N302 C312 115.9(4) . .
C310 N302 Mn2 131.9(3) . .
C312 N302 Mn2 109.4(3) . .
C310 O302 K3 143.0(3) . .
O302 C310 N302 126.8(5) . .
O302 C310 C306 117.9(5) . .
N302 C310 C306 115.2(4) . .
C105 C104 C109 120.2(4) . .
C105 C104 C103 120.1(4) . .
C109 C104 C103 119.6(3) . .
C104 C105 C106 119.2(4) . .
C104 C105 H105 120.4 . .
C106 C105 H105 120.4 . .
C107 C106 C105 120.8(4) . .
C107 C106 C110 119.0(4) . .
C105 C106 C110 120.2(4) . .
C106 C107 C108 119.3(4) . .
C106 C107 H107 120.4 . .
C108 C107 H107 120.4 . .
C108 C109 C104 119.2(4) . .
C108 C109 H109 120.4 . .
C104 C109 H109 120.4 . .
O103 C108 C109 118.9(3) . .
O103 C108 C107 120.2(3) . .
C109 C108 C107 120.9(4) . .
C108 O103 C113 117.3(3) . .
C114 C113 O103 120.7(4) . .
C114 C113 C14A 23.8(4) . .
O103 C113 C14A 123.1(7) . .
C114 C113 C18A 118.8(7) . .
O103 C113 C18A 115.1(7) . .
C14A C113 C18A 121.8(9) . .
C114 C113 C118 122.8(4) . .
O103 C113 C118 116.5(4) . .
C14A C113 C118 114.1(7) . .
C18A C113 C118 25.1(5) . .
C113 C114 C115 117.7(4) . .
C113 C114 H114 121.2 . .
C115 C114 H114 121.2 . .
O104 C115 C116 125.0(5) . .
O104 C115 C114 113.5(5) . .
C116 C115 C114 121.5(5) . .
C115 O104 C119 118.3(5) . .
O104 C119 C120 109.5(7) . .
O104 C119 H11A 109.8 . .
C120 C119 H11A 109.8 . .
O104 C119 H11B 109.8 . .
C120 C119 H11B 109.8 . .
H11A C119 H11B 108.2 . .
C119 C120 C121 110.3(9) . .
C119 C120 H12A 109.6 . .
C121 C120 H12A 109.6 . .
C119 C120 H12B 109.6 . .
C121 C120 H12B 109.6 . .
H12A C120 H12B 108.1 . .
C120 C121 H12C 109.5 . .
C120 C121 H12D 109.5 . .
H12C C121 H12D 109.5 . .
C120 C121 H12E 109.5 . .
H12C C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C115 C116 C117 119.6(5) . .
C115 C116 H116 120.2 . .
C117 C116 H116 120.2 . .
C117 C118 C113 117.1(5) . .
C117 C118 H118 121.5 . .
C113 C118 H118 121.5 . .
O105 C117 C118 123.8(5) . .
O105 C117 C116 115.1(5) . .
C118 C117 C116 121.1(5) . .
C117 O105 C122 118.4(4) . .
O105 C122 C123 105.7(4) . .
O105 C122 H12F 110.6 . .
C123 C122 H12F 110.6 . .
O105 C122 H12G 110.6 . .
C123 C122 H12G 110.6 . .
H12F C122 H12G 108.7 . .
C122 C123 C124 111.8(6) . .
C122 C123 H12H 109.3 . .
C124 C123 H12H 109.3 . .
C122 C123 H12I 109.3 . .
C124 C123 H12I 109.3 . .
H12H C123 H12I 107.9 . .
C123 C124 H12J 109.5 . .
C123 C124 H12K 109.5 . .
H12J C124 H12K 109.5 . .
C123 C124 H12L 109.5 . .
H12J C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
C15A C14A C113 119.1(10) . .
C15A C14A H14A 120.4 . .
C113 C14A H14A 120.4 . .
O04A C15A C16A 125.4(11) . .
O04A C15A C14A 114.8(10) . .
C16A C15A C14A 119.6(10) . .
C15A O04A C19A 120.4(14) . .
O04A C19A C20A 107.7(15) . .
O04A C19A H19A 110.2 . .
C20A C19A H19A 110.2 . .
O04A C19A H19B 110.2 . .
C20A C19A H19B 110.2 . .
H19A C19A H19B 108.5 . .
C19A C20A C21A 109.6(17) . .
C19A C20A H20E 109.7 . .
C21A C20A H20E 109.7 . .
C19A C20A H20F 109.7 . .
C21A C20A H20F 109.7 . .
H20E C20A H20F 108.2 . .
C20A C21A H21E 109.5 . .
C20A C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C20A C21A H21G 109.5 . .
H21E C21A H21G 109.5 . .
H21F C21A H21G 109.5 . .
C15A C16A C17A 120.5(11) . .
C15A C16A H16A 119.8 . .
C17A C16A H16A 119.8 . .
C17A C18A C113 117.6(10) . .
C17A C18A H18A 121.2 . .
C113 C18A H18A 121.2 . .
O05A C17A C18A 121.1(10) . .
O05A C17A C16A 117.3(10) . .
C18A C17A C16A 121.3(10) . .
C17A O05A C22A 119.3(11) . .
O05A C22A C23A 105.7(12) . .
O05A C22A H22A 110.6 . .
C23A C22A H22A 110.6 . .
O05A C22A H22B 110.6 . .
C23A C22A H22B 110.6 . .
H22A C22A H22B 108.7 . .
C22A C23A C24A 110.4(14) . .
C22A C23A H23A 109.6 . .
C24A C23A H23A 109.6 . .
C22A C23A H23B 109.6 . .
C24A C23A H23B 109.6 . .
H23A C23A H23B 108.1 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C209 C204 C205 120.7(4) . .
C209 C204 C203 120.0(4) . .
C205 C204 C203 119.3(4) . .
C206 C205 C204 118.8(4) . .
C206 C205 H205 120.6 . .
C204 C205 H205 120.6 . .
C205 C206 C207 120.2(4) . .
C205 C206 C210 118.6(4) . .
C207 C206 C210 121.2(3) . .
C208 C207 C206 119.8(4) . .
C208 C207 H207 120.1 . .
C206 C207 H207 120.1 . .
C204 C209 C208 119.4(4) . .
C204 C209 H209 120.3 . .
C208 C209 H209 120.3 . .
C207 C208 O203 119.4(3) . .
C207 C208 C209 120.5(4) . .
O203 C208 C209 120.0(4) . .
C213 O203 C208 121.3(4) . .
C213 O203 C13B 8.3(7) . .
C208 O203 C13B 113.0(6) . .
O203 C213 C218 120.6(8) . .
O203 C213 C214 115.6(7) . .
C218 C213 C214 123.8(8) . .
C215 C214 C213 117.4(7) . .
C215 C214 H214 121.3 . .
C213 C214 H214 121.3 . .
O204 C215 C216 123.7(7) . .
O204 C215 C214 114.9(7) . .
C216 C215 C214 121.3(7) . .
C215 O204 C219 119.6(7) . .
O204 C219 C220 107.5(8) . .
O204 C219 H21H 110.2 . .
C220 C219 H21H 110.2 . .
O204 C219 H21I 110.2 . .
C220 C219 H21I 110.2 . .
H21H C219 H21I 108.5 . .
C219 C220 C221 113.6(10) . .
C219 C220 H22C 108.9 . .
C221 C220 H22C 108.9 . .
C219 C220 H22D 108.9 . .
C221 C220 H22D 108.9 . .
H22C C220 H22D 107.7 . .
C220 C221 H22E 109.5 . .
C220 C221 H22F 109.5 . .
H22E C221 H22F 109.5 . .
C220 C221 H22G 109.5 . .
H22E C221 H22G 109.5 . .
H22F C221 H22G 109.5 . .
C215 C216 C217 119.1(8) . .
C215 C216 H216 120.4 . .
C217 C216 H216 120.4 . .
C213 C218 C217 116.3(9) . .
C213 C218 H218 121.8 . .
C217 C218 H218 121.8 . .
O205 C217 C218 123.2(8) . .
O205 C217 C216 114.8(8) . .
C218 C217 C216 122.0(8) . .
C217 O205 C222 117.2(8) . .
O205 C222 C223 107.5(8) . .
O205 C222 H22H 110.2 . .
C223 C222 H22H 110.2 . .
O205 C222 H22I 110.2 . .
C223 C222 H22I 110.2 . .
H22H C222 H22I 108.5 . .
C222 C223 C224 110.7(10) . .
C222 C223 H22J 109.5 . .
C224 C223 H22J 109.5 . .
C222 C223 H22K 109.5 . .
C224 C223 H22K 109.5 . .
H22J C223 H22K 108.1 . .
C223 C224 H22L 109.5 . .
C223 C224 H22M 109.5 . .
H22L C224 H22M 109.5 . .
C223 C224 H22N 109.5 . .
H22L C224 H22N 109.5 . .
H22M C224 H22N 109.5 . .
C14B C13B C18B 122.2(12) . .
C14B C13B O203 126.7(12) . .
C18B C13B O203 111.1(12) . .
C13B C14B C15B 119.5(12) . .
C13B C14B H14B 120.3 . .
C15B C14B H14B 120.3 . .
O04B C15B C16B 124.0(13) . .
O04B C15B C14B 117.6(12) . .
C16B C15B C14B 118.4(12) . .
C15B O04B C19B 123.0(15) . .
O04B C19B C20B 118.0(17) . .
O04B C19B H19C 107.8 . .
C20B C19B H19C 107.8 . .
O04B C19B H19D 107.8 . .
C20B C19B H19D 107.8 . .
H19C C19B H19D 107.1 . .
C19B C20B C21B 118.9(18) . .
C19B C20B H20G 107.6 . .
C21B C20B H20G 107.6 . .
C19B C20B H20H 107.6 . .
C21B C20B H20H 107.6 . .
H20G C20B H20H 107.0 . .
C20B C21B H21J 109.5 . .
C20B C21B H21K 109.5 . .
H21J C21B H21K 109.5 . .
C20B C21B H21L 109.5 . .
H21J C21B H21L 109.5 . .
H21K C21B H21L 109.5 . .
C15B C16B C17B 121.6(14) . .
C15B C16B H16B 119.2 . .
C17B C16B H16B 119.2 . .
C17B C18B C13B 117.6(14) . .
C17B C18B H18B 121.2 . .
C13B C18B H18B 121.2 . .
O05B C17B C16B 120.3(14) . .
O05B C17B C18B 119.0(13) . .
C16B C17B C18B 120.6(13) . .
C17B O05B C22B 119.1(16) . .
O05B C22B C23B 111.5(15) . .
O05B C22B H22O 109.3 . .
C23B C22B H22O 109.3 . .
O05B C22B H22P 109.3 . .
C23B C22B H22P 109.3 . .
H22O C22B H22P 108.0 . .
C22B C23B C24B 109.0(16) . .
C22B C23B H23C 109.9 . .
C24B C23B H23C 109.9 . .
C22B C23B H23D 109.9 . .
C24B C23B H23D 109.9 . .
H23C C23B H23D 108.3 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C305 C304 C309 117.3(5) . .
C305 C304 C303 120.6(5) . .
C309 C304 C303 122.1(4) . .
C306 C305 C304 122.5(5) . .
C306 C305 H305 118.7 . .
C304 C305 H305 118.7 . .
C305 C306 C307 119.7(4) . .
C305 C306 C310 119.8(4) . .
C307 C306 C310 120.4(4) . .
C308 C307 C306 118.3(5) . .
C308 C307 H307 120.9 . .
C306 C307 H307 120.9 . .
C308 C309 C304 119.4(4) . .
C308 C309 H309 120.3 . .
C304 C309 H309 120.3 . .
C309 C308 C307 122.3(4) . .
C309 C308 O303 117.1(4) . .
C307 C308 O303 120.5(4) . .
C308 O303 C313 116.3(4) . .
C308 O303 C13C 117.1(3) . .
C313 O303 C13C 11.3(11) . .
C314 C313 C318 123.9(10) . .
C314 C313 O303 121.6(10) . .
C318 C313 O303 114.5(10) . .
C313 C314 C315 116.5(11) . .
C313 C314 H14C 121.7 . .
C315 C314 H14C 121.7 . .
O304 C315 C316 120.2(10) . .
O304 C315 C314 117.5(11) . .
C316 C315 C314 122.2(11) . .
C315 O304 C319 116.9(14) . .
O304 C319 C320 110.5(13) . .
O304 C319 H19E 109.5 . .
C320 C319 H19E 109.5 . .
O304 C319 H19F 109.5 . .
C320 C319 H19F 109.5 . .
H19E C319 H19F 108.1 . .
C319 C320 C321 110.5(13) . .
C319 C320 H20I 109.6 . .
C321 C320 H20I 109.6 . .
C319 C320 H20J 109.6 . .
C321 C320 H20J 109.6 . .
H20I C320 H20J 108.1 . .
C320 C321 H21M 109.5 . .
C320 C321 H21N 109.5 . .
H21M C321 H21N 109.5 . .
C320 C321 H21O 109.5 . .
H21M C321 H21O 109.5 . .
H21N C321 H21O 109.5 . .
C315 C316 C317 117.5(11) . .
C315 C316 H16C 121.2 . .
C317 C316 H16C 121.2 . .
C313 C318 C317 115.7(10) . .
C313 C318 H18C 122.1 . .
C317 C318 H18C 122.1 . .
O305 C317 C316 113.5(9) . .
O305 C317 C318 122.4(10) . .
C316 C317 C318 124.0(10) . .
C317 O305 C322 118.3(8) . .
O305 C322 C323 106.1(10) . .
O305 C322 H22Q 110.5 . .
C323 C322 H22Q 110.5 . .
O305 C322 H22R 110.5 . .
C323 C322 H22R 110.5 . .
H22Q C322 H22R 108.7 . .
C322 C323 C324 110.0(11) . .
C322 C323 H23E 109.7 . .
C324 C323 H23E 109.7 . .
C322 C323 H23F 109.7 . .
C324 C323 H23F 109.7 . .
H23E C323 H23F 108.2 . .
C323 C324 H24G 109.5 . .
C323 C324 H24H 109.5 . .
H24G C324 H24H 109.5 . .
C323 C324 H24I 109.5 . .
H24G C324 H24I 109.5 . .
H24H C324 H24I 109.5 . .
C18C C13C C14C 123.8(9) . .
C18C C13C O303 123.8(10) . .
C14C C13C O303 112.3(10) . .
C13C C14C C15C 116.5(11) . .
C13C C14C H314 121.8 . .
C15C C14C H314 121.8 . .
O04C C15C C16C 124.9(11) . .
O04C C15C C14C 114.2(11) . .
C16C C15C C14C 120.9(10) . .
C15C O04C C19C 119.0(14) . .
O04C C19C C20C 109.1(14) . .
O04C C19C H31A 109.9 . .
C20C C19C H31A 109.9 . .
O04C C19C H31B 109.9 . .
C20C C19C H31B 109.9 . .
H31A C19C H31B 108.3 . .
C19C C20C C21C 110.9(15) . .
C19C C20C H32A 109.5 . .
C21C C20C H32A 109.5 . .
C19C C20C H32B 109.5 . .
C21C C20C H32B 109.5 . .
H32A C20C H32B 108.0 . .
C20C C21C H32C 109.5 . .
C20C C21C H32D 109.5 . .
H32C C21C H32D 109.5 . .
C20C C21C H32E 109.5 . .
H32C C21C H32E 109.5 . .
H32D C21C H32E 109.5 . .
C17C C16C C15C 120.1(10) . .
C17C C16C H316 120.0 . .
C15C C16C H316 120.0 . .
C13C C18C C17C 117.5(10) . .
C13C C18C H318 121.3 . .
C17C C18C H318 121.3 . .
O05C C17C C16C 113.7(9) . .
O05C C17C C18C 125.2(10) . .
C16C C17C C18C 121.1(10) . .
C17C O05C C22C 117.5(9) . .
O05C C22C C23C 108.6(11) . .
O05C C22C H32F 110.0 . .
C23C C22C H32F 110.0 . .
O05C C22C H32G 110.0 . .
C23C C22C H32G 110.0 . .
H32F C22C H32G 108.3 . .
C24C C23C C22C 112.3(12) . .
C24C C23C H32H 109.2 . .
C22C C23C H32H 109.2 . .
C24C C23C H32I 109.2 . .
C22C C23C H32I 109.2 . .
H32H C23C H32I 107.9 . .
C23C C24C H32J 109.5 . .
C23C C24C H32K 109.5 . .
H32J C24C H32K 109.5 . .
C23C C24C H32L 109.5 . .
H32J C24C H32L 109.5 . .
H32K C24C H32L 109.5 . .
N401 Mn3 N501 119.94(16) . .
N401 Mn3 N601 115.87(14) . .
N501 Mn3 N601 117.55(16) . .
N401 Mn3 N3 81.43(14) . .
N501 Mn3 N3 81.34(15) . .
N601 Mn3 N3 81.33(14) . .
C401 N3 C501 113.3(4) . .
C401 N3 C601 111.4(4) . .
C501 N3 C601 112.3(4) . .
C401 N3 Mn3 106.3(3) . .
C501 N3 Mn3 106.7(3) . .
C601 N3 Mn3 106.4(3) . .
N3 C401 C402 110.7(4) . .
N3 C401 H40C 109.5 . .
C402 C401 H40C 109.5 . .
N3 C401 H40D 109.5 . .
C402 C401 H40D 109.5 . .
H40C C401 H40D 108.1 . .
N401 C402 C401 107.8(4) . .
N401 C402 H40A 110.1 . .
C401 C402 H40A 110.1 . .
N401 C402 H40B 110.1 . .
C401 C402 H40B 110.1 . .
H40A C402 H40B 108.5 . .
C403 N401 C402 117.3(3) . .
C403 N401 Mn3 132.1(3) . .
C402 N401 Mn3 109.5(2) . .
C403 O401 K1 139.1(3) . 3_455
O401 C403 N401 128.6(4) . .
O401 C403 C404 118.7(3) . .
N401 C403 C404 112.7(3) . .
N3 C501 C502 109.6(4) . .
N3 C501 H50C 109.7 . .
C502 C501 H50C 109.7 . .
N3 C501 H50D 109.7 . .
C502 C501 H50D 109.7 . .
H50C C501 H50D 108.2 . .
N501 C502 C501 109.7(5) . .
N501 C502 H50A 109.7 . .
C501 C502 H50A 109.7 . .
N501 C502 H50B 109.7 . .
C501 C502 H50B 109.7 . .
H50A C502 H50B 108.2 . .
C503 N501 C502 117.3(5) . .
C503 N501 Mn3 131.6(4) . .
C502 N501 Mn3 109.1(3) . .
O501 C503 N501 128.0(6) . .
O501 C503 C504 117.4(4) . .
N501 C503 C504 114.5(5) . .
N3 C601 C602 110.2(4) . .
N3 C601 H60C 109.6 . .
C602 C601 H60C 109.6 . .
N3 C601 H60D 109.6 . .
C602 C601 H60D 109.6 . .
H60C C601 H60D 108.1 . .
N601 C602 C601 108.9(3) . .
N601 C602 H60A 109.9 . .
C601 C602 H60A 109.9 . .
N601 C602 H60B 109.9 . .
C601 C602 H60B 109.9 . .
H60A C602 H60B 108.3 . .
C603 N601 C602 116.5(4) . .
C603 N601 Mn3 131.8(3) . .
C602 N601 Mn3 109.6(3) . .
C603 O601 K2 138.0(3) . 3_455
O601 C603 N601 127.8(4) . .
O601 C603 C604 118.2(4) . .
N601 C603 C604 113.9(3) . .
N402 Mn4 N602 118.71(19) . .
N402 Mn4 N502 116.05(16) . .
N602 Mn4 N502 118.36(18) . .
N402 Mn4 N4 82.08(15) . .
N602 Mn4 N4 80.65(16) . .
N502 Mn4 N4 80.93(19) . .
C511 N4 C611 114.4(4) . .
C511 N4 C411 111.8(4) . .
C611 N4 C411 111.9(5) . .
C511 N4 Mn4 106.5(4) . .
C611 N4 Mn4 106.4(3) . .
C411 N4 Mn4 105.0(3) . .
N402 C412 C411 109.9(4) . .
N402 C412 H41C 109.7 . .
C411 C412 H41C 109.7 . .
N402 C412 H41D 109.7 . .
C411 C412 H41D 109.7 . .
H41C C412 H41D 108.2 . .
N4 C411 C412 110.9(4) . .
N4 C411 H41E 109.5 . .
C412 C411 H41E 109.5 . .
N4 C411 H41F 109.5 . .
C412 C411 H41F 109.5 . .
H41E C411 H41F 108.0 . .
C410 N402 C412 117.9(4) . .
C410 N402 Mn4 132.6(3) . .
C412 N402 Mn4 107.7(3) . .
C410 O402 K3 133.1(3) . .
O402 C410 N402 126.9(4) . .
O402 C410 C406 117.7(4) . .
N402 C410 C406 115.4(4) . .
N4 C511 C512 111.6(4) . .
N4 C511 H51A 109.3 . .
C512 C511 H51A 109.3 . .
N4 C511 H51B 109.3 . .
C512 C511 H51B 109.3 . .
H51A C511 H51B 108.0 . .
N502 C512 C511 108.2(5) . .
N502 C512 H51C 110.1 . .
C511 C512 H51C 110.1 . .
N502 C512 H51D 110.1 . .
C511 C512 H51D 110.1 . .
H51C C512 H51D 108.4 . .
C510 N502 C512 115.8(5) . .
C510 N502 Mn4 132.8(3) . .
C512 N502 Mn4 109.9(4) . .
C510 O502 K4 135.0(4) . .
O502 C510 N502 126.9(5) . .
O502 C510 C506 120.3(5) . .
N502 C510 C506 112.8(5) . .
N4 C611 C612 110.5(5) . .
N4 C611 H61A 109.6 . .
C612 C611 H61A 109.6 . .
N4 C611 H61B 109.6 . .
C612 C611 H61B 109.6 . .
H61A C611 H61B 108.1 . .
N602 C612 C611 108.6(4) . .
N602 C612 H61C 110.0 . .
C611 C612 H61C 110.0 . .
N602 C612 H61D 110.0 . .
C611 C612 H61D 110.0 . .
H61C C612 H61D 108.4 . .
C610 N602 C612 118.6(4) . .
C610 N602 Mn4 128.9(4) . .
C612 N602 Mn4 110.5(3) . .
O602 C610 N602 126.4(4) . .
O602 C610 C606 118.6(4) . .
N602 C610 C606 115.0(4) . .
C409 C404 C405 120.0(4) . .
C409 C404 C403 119.9(4) . .
C405 C404 C403 120.1(4) . .
C406 C405 C404 120.1(4) . .
C406 C405 H405 120.0 . .
C404 C405 H405 120.0 . .
C407 C406 C405 120.0(4) . .
C407 C406 C410 120.7(4) . .
C405 C406 C410 119.1(4) . .
C406 C407 C408 118.9(4) . .
C406 C407 H407 120.6 . .
C408 C407 H407 120.6 . .
C408 C409 C404 118.9(4) . .
C408 C409 H409 120.6 . .
C404 C409 H409 120.6 . .
O403 C408 C409 119.4(4) . .
O403 C408 C407 119.0(4) . .
C409 C408 C407 121.6(4) . .
C408 O403 C413 117.4(3) . .
C414 C413 C418 121.4(4) . .
C414 C413 O403 116.8(4) . .
C418 C413 O403 121.8(4) . .
C413 C414 C415 119.1(4) . .
C413 C414 H414 120.4 . .
C415 C414 H414 120.4 . .
O404 C415 C416 115.2(4) . .
O404 C415 C414 124.6(4) . .
C416 C415 C414 120.2(4) . .
C415 O404 C419 118.4(4) . .
O404 C419 C420 107.6(5) . .
O404 C419 H41A 110.2 . .
C420 C419 H41A 110.2 . .
O404 C419 H41B 110.2 . .
C420 C419 H41B 110.2 . .
H41A C419 H41B 108.5 . .
C419 C420 C421 113.2(5) . .
C419 C420 H42A 108.9 . .
C421 C420 H42A 108.9 . .
C419 C420 H42B 108.9 . .
C421 C420 H42B 108.9 . .
H42A C420 H42B 107.7 . .
C420 C421 H42C 109.5 . .
C420 C421 H42D 109.5 . .
H42C C421 H42D 109.5 . .
C420 C421 H42E 109.5 . .
H42C C421 H42E 109.5 . .
H42D C421 H42E 109.5 . .
C417 C416 C415 119.6(5) . .
C417 C416 H416 120.2 . .
C415 C416 H416 120.2 . .
C413 C418 C417 118.2(4) . .
C413 C418 H418 120.9 . .
C417 C418 H418 120.9 . .
O405 C417 C416 118.0(5) . .
O405 C417 C418 120.5(4) . .
C416 C417 C418 121.4(4) . .
C417 O405 C22D 123.8(8) . .
C417 O405 C422 120.2(5) . .
C22D O405 C422 114.9(8) . .
O405 C422 C423 108.6(9) . .
O405 C422 H42F 110.0 . .
C423 C422 H42F 110.0 . .
O405 C422 H42G 110.0 . .
C423 C422 H42G 110.0 . .
H42F C422 H42G 108.3 . .
C422 C423 C424 110.5(14) . .
C422 C423 H42H 109.5 . .
C424 C423 H42H 109.5 . .
C422 C423 H42I 109.5 . .
C424 C423 H42I 109.5 . .
H42H C423 H42I 108.1 . .
C423 C424 H42J 109.5 . .
C423 C424 H42K 109.5 . .
H42J C424 H42K 109.5 . .
C423 C424 H42L 109.5 . .
H42J C424 H42L 109.5 . .
H42K C424 H42L 109.5 . .
O405 C22D C23D 108.8(12) . .
O405 C22D H22S 109.9 . .
C23D C22D H22S 109.9 . .
O405 C22D H22T 109.9 . .
C23D C22D H22T 109.9 . .
H22S C22D H22T 108.3 . .
C22D C23D C24D 114.1(16) . .
C22D C23D H23G 108.7 . .
C24D C23D H23G 108.7 . .
C22D C23D H23H 108.7 . .
C24D C23D H23H 108.7 . .
H23G C23D H23H 107.6 . .
C23D C24D H24J 109.5 . .
C23D C24D H24K 109.5 . .
H24J C24D H24K 109.5 . .
C23D C24D H24L 109.5 . .
H24J C24D H24L 109.5 . .
H24K C24D H24L 109.5 . .
C509 C504 C505 119.8(5) . .
C509 C504 C503 119.8(4) . .
C505 C504 C503 120.4(5) . .
C506 C505 C504 119.2(5) . .
C506 C505 H505 120.4 . .
C504 C505 H505 120.4 . .
C507 C506 C505 120.6(4) . .
C507 C506 C510 120.6(5) . .
C505 C506 C510 118.9(5) . .
C508 C507 C506 119.3(5) . .
C508 C507 H507 120.3 . .
C506 C507 H507 120.3 . .
C508 C509 C504 120.1(4) . .
C508 C509 H509 119.9 . .
C504 C509 H509 119.9 . .
C509 C508 O503 118.5(4) . .
C509 C508 C507 120.8(5) . .
O503 C508 C507 120.7(5) . .
C508 O503 C13E 115.0(4) . .
C508 O503 C513 122.0(3) . .
C13E O503 C513 11.4(10) . .
C514 C513 C518 121.8(9) . .
C514 C513 O503 117.6(9) . .
C518 C513 O503 120.5(9) . .
C513 C514 C515 120.6(9) . .
C513 C514 H514 119.7 . .
C515 C514 H514 119.7 . .
C516 C515 O504 115.7(8) . .
C516 C515 C514 119.4(9) . .
O504 C515 C514 124.7(9) . .
C515 O504 C519 117.6(7) . .
O504 C519 C520 104.6(9) . .
O504 C519 H51E 110.8 . .
C520 C519 H51E 110.8 . .
O504 C519 H51F 110.8 . .
C520 C519 H51F 110.8 . .
H51E C519 H51F 108.9 . .
C521 C520 C519 111.4(11) . .
C521 C520 H52A 109.3 . .
C519 C520 H52A 109.3 . .
C521 C520 H52B 109.3 . .
C519 C520 H52B 109.3 . .
H52A C520 H52B 108.0 . .
C520 C521 H52C 109.5 . .
C520 C521 H52D 109.5 . .
H52C C521 H52D 109.5 . .
C520 C521 H52E 109.5 . .
H52C C521 H52E 109.5 . .
H52D C521 H52E 109.5 . .
C515 C516 C517 119.0(8) . .
C515 C516 H516 120.5 . .
C517 C516 H516 120.5 . .
C513 C518 C517 115.7(10) . .
C513 C518 H518 122.2 . .
C517 C518 H518 122.2 . .
O505 C517 C516 112.5(8) . .
O505 C517 C518 124.0(10) . .
C516 C517 C518 123.4(9) . .
C517 O505 C522 119.6(9) . .
O505 C522 C523 107.9(10) . .
O505 C522 H52F 110.1 . .
C523 C522 H52F 110.1 . .
O505 C522 H52G 110.1 . .
C523 C522 H52G 110.1 . .
H52F C522 H52G 108.4 . .
C522 C523 C524 111.8(12) . .
C522 C523 H52H 109.3 . .
C524 C523 H52H 109.3 . .
C522 C523 H52I 109.3 . .
C524 C523 H52I 109.3 . .
H52H C523 H52I 107.9 . .
C523 C524 H52J 109.5 . .
C523 C524 H52K 109.5 . .
H52J C524 H52K 109.5 . .
C523 C524 H52L 109.5 . .
H52J C524 H52L 109.5 . .
H52K C524 H52L 109.5 . .
C14E C13E C18E 126.8(10) . .
C14E C13E O503 118.8(11) . .
C18E C13E O503 114.4(11) . .
C13E C14E C15E 116.8(10) . .
C13E C14E H14E 121.6 . .
C15E C14E H14E 121.6 . .
O04E C15E C16E 123.8(10) . .
O04E C15E C14E 116.3(10) . .
C16E C15E C14E 119.7(10) . .
C15E O04E C19E 116.4(10) . .
O04E C19E C20E 108.3(12) . .
O04E C19E H19G 110.0 . .
C20E C19E H19G 110.0 . .
O04E C19E H19H 110.0 . .
C20E C19E H19H 110.0 . .
H19G C19E H19H 108.4 . .
C19E C20E C21E 107.9(15) . .
C19E C20E H20K 110.1 . .
C21E C20E H20K 110.1 . .
C19E C20E H20L 110.1 . .
C21E C20E H20L 110.1 . .
H20K C20E H20L 108.4 . .
C20E C21E H21P 109.5 . .
C20E C21E H21Q 109.5 . .
H21P C21E H21Q 109.5 . .
C20E C21E H21R 109.5 . .
H21P C21E H21R 109.5 . .
H21Q C21E H21R 109.5 . .
C17E C16E C15E 120.2(11) . .
C17E C16E H16E 119.9 . .
C15E C16E H16E 119.9 . .
C13E C18E C17E 113.9(11) . .
C13E C18E H18E 123.1 . .
C17E C18E H18E 123.1 . .
O05E C17E C16E 119.0(11) . .
O05E C17E C18E 118.5(10) . .
C16E C17E C18E 122.5(11) . .
C17E O05E C22E 119.1(11) . .
O05E C22E C23E 109.4(12) . .
O05E C22E H22U 109.8 . .
C23E C22E H22U 109.8 . .
O05E C22E H22V 109.8 . .
C23E C22E H22V 109.8 . .
H22U C22E H22V 108.2 . .
C22E C23E C24E 112.4(15) . .
C22E C23E H23I 109.1 . .
C24E C23E H23I 109.1 . .
C22E C23E H23J 109.1 . .
C24E C23E H23J 109.1 . .
H23I C23E H23J 107.9 . .
C23E C24E H24M 109.5 . .
C23E C24E H24N 109.5 . .
H24M C24E H24N 109.5 . .
C23E C24E H24O 109.5 . .
H24M C24E H24O 109.5 . .
H24N C24E H24O 109.5 . .
C609 C604 C605 119.3(4) . .
C609 C604 C603 122.9(4) . .
C605 C604 C603 117.7(4) . .
C606 C605 C604 120.4(4) . .
C606 C605 H605 119.8 . .
C604 C605 H605 119.8 . .
C605 C606 C607 119.7(4) . .
C605 C606 C610 120.3(4) . .
C607 C606 C610 120.0(4) . .
C608 C607 C606 119.2(4) . .
C608 C607 H607 120.4 . .
C606 C607 H607 120.4 . .
C608 C609 C604 119.5(4) . .
C608 C609 H609 120.3 . .
C604 C609 H609 120.3 . .
C607 C608 C609 121.6(4) . .
C607 C608 O603 118.9(4) . .
C609 C608 O603 118.9(4) . .
C613 O603 C608 122.0(4) . .
O603 C613 C614 122.5(4) . .
O603 C613 C618 114.1(4) . .
C614 C613 C618 123.4(4) . .
C613 C614 C615 116.5(4) . .
C613 C614 H614 121.7 . .
C615 C614 H614 121.7 . .
O604 C615 C614 114.8(5) . .
O604 C615 C616 123.1(5) . .
C614 C615 C616 122.1(4) . .
C615 O604 C619 118.0(4) . .
C615 O604 C19F 118.2(11) . .
C619 O604 C19F 38(3) . .
O604 C619 C620 109.2(6) . .
O604 C619 H19I 109.8 . .
C620 C619 H19I 109.8 . .
O604 C619 H19J 109.8 . .
C620 C619 H19J 109.8 . .
H19I C619 H19J 108.3 . .
C619 C620 C621 112.8(7) . .
C619 C620 H20M 109.0 . .
C621 C620 H20M 109.0 . .
C619 C620 H20N 109.0 . .
C621 C620 H20N 109.0 . .
H20M C620 H20N 107.8 . .
C620 C621 H21S 109.5 . .
C620 C621 H21T 109.5 . .
H21S C621 H21T 109.5 . .
C620 C621 H21U 109.5 . .
H21S C621 H21U 109.5 . .
H21T C621 H21U 109.5 . .
O604 C19F C20F 109.6(17) . .
O604 C19F H61E 109.8 . .
C20F C19F H61E 109.8 . .
O604 C19F H61F 109.8 . .
C20F C19F H61F 109.8 . .
H61E C19F H61F 108.2 . .
C19F C20F C21F 117(2) . .
C19F C20F H62A 108.1 . .
C21F C20F H62A 108.1 . .
C19F C20F H62B 108.1 . .
C21F C20F H62B 108.1 . .
H62A C20F H62B 107.3 . .
C20F C21F H62C 109.5 . .
C20F C21F H62D 109.5 . .
H62C C21F H62D 109.5 . .
C20F C21F H62E 109.5 . .
H62C C21F H62E 109.5 . .
H62D C21F H62E 109.5 . .
C617 C616 C615 118.3(5) . .
C617 C616 H616 120.8 . .
C615 C616 H616 120.8 . .
C617 C618 C613 117.9(4) . .
C617 C618 H618 121.0 . .
C613 C618 H618 121.0 . .
O605 C617 C618 124.1(4) . .
O605 C617 C616 114.2(4) . .
C618 C617 C616 121.7(4) . .
C617 O605 C622 118.5(8) . .
C617 O605 C22F 116.0(12) . .
C622 O605 C22F 7(3) . .
O605 C622 C623 107.2(10) . .
O605 C622 H62F 110.3 . .
C623 C622 H62F 110.3 . .
O605 C622 H62G 110.3 . .
C623 C622 H62G 110.3 . .
H62F C622 H62G 108.5 . .
C622 C623 C624 108.6(11) . .
C622 C623 H62H 110.0 . .
C624 C623 H62H 110.0 . .
C622 C623 H62I 110.0 . .
C624 C623 H62I 110.0 . .
H62H C623 H62I 108.3 . .
C623 C624 H62J 109.5 . .
C623 C624 H62K 109.5 . .
H62J C624 H62K 109.5 . .
C623 C624 H62L 109.5 . .
H62J C624 H62L 109.5 . .
H62K C624 H62L 109.5 . .
O605 C22F C23F 107.0(16) . .
O605 C22F H22W 110.3 . .
C23F C22F H22W 110.3 . .
O605 C22F H22Z 110.3 . .
C23F C22F H22Z 110.3 . .
H22W C22F H22Z 108.6 . .
C22F C23F C24F 108.4(16) . .
C22F C23F H23K 110.0 . .
C24F C23F H23K 110.0 . .
C22F C23F H23L 110.0 . .
C24F C23F H23L 110.0 . .
H23K C23F H23L 108.4 . .
C23F C24F H24P 109.5 . .
C23F C24F H24Q 109.5 . .
H24P C24F H24Q 109.5 . .
C23F C24F H24R 109.5 . .
H24P C24F H24R 109.5 . .
H24Q C24F H24R 109.5 . .
O401 K1 O101 111.02(10) 3_545 .
O401 K1 O1Z 178.41(10) 3_545 4
O101 K1 O1Z 70.26(10) . 4
O401 K1 O1Y 101.67(11) 3_545 4
O101 K1 O1Y 147.22(10) . 4
O1Z K1 O1Y 77.10(11) 4 4
O401 K1 O1S 95.88(11) 3_545 .
O101 K1 O1S 83.10(12) . .
O1Z K1 O1S 85.19(11) 4 .
O1Y K1 O1S 91.44(11) 4 .
O401 K1 O1W 106.27(10) 3_545 4
O101 K1 O1W 86.63(11) . 4
O1Z K1 O1W 72.72(10) 4 4
O1Y K1 O1W 86.56(10) 4 4
O1S K1 O1W 157.72(11) . 4
O401 K1 C1W 117.78(12) 3_545 4
O101 K1 C1W 66.26(11) . 4
O1Z K1 C1W 61.68(12) 4 4
O1Y K1 C1W 100.84(11) 4 4
O1S K1 C1W 140.35(13) . 4
O1W K1 C1W 21.17(10) 4 4
O401 K1 C1Y 107.16(12) 3_545 4
O101 K1 C1Y 136.75(11) . 4
O1Z K1 C1Y 71.99(12) 4 4
O1Y K1 C1Y 18.51(10) 4 4
O1S K1 C1Y 73.42(11) . 4
O1W K1 C1Y 101.64(10) 4 4
C1W K1 C1Y 112.00(12) 4 4
O401 K1 K2 133.32(7) 3_545 4
O101 K1 K2 106.42(7) . 4
O1Z K1 K2 45.09(7) 4 4
O1Y K1 K2 47.64(8) 4 4
O1S K1 K2 115.64(8) . 4
O1W K1 K2 49.06(7) 4 4
C1W K1 K2 55.66(8) 4 4
C1Y K1 K2 56.35(8) 4 4
O201 K2 O1Z 175.85(13) . .
O201 K2 O601 98.47(10) . 3_545
O1Z K2 O601 84.60(10) . 3_545
O201 K2 O1Y 105.46(11) . .
O1Z K2 O1Y 77.60(11) . .
O601 K2 O1Y 83.33(11) 3_545 .
O201 K2 O1X 99.92(11) . .
O1Z K2 O1X 77.62(12) . .
O601 K2 O1X 82.79(13) 3_545 .
O1Y K2 O1X 152.57(12) . .
O201 K2 O1W 104.27(10) . .
O1Z K2 O1W 72.96(10) . .
O601 K2 O1W 156.70(10) 3_545 .
O1Y K2 O1W 85.78(10) . .
O1X K2 O1W 98.04(12) . .
O201 K2 C1W 114.32(11) . .
O1Z K2 C1W 62.02(11) . .
O601 K2 C1W 144.18(12) 3_545 .
O1Y K2 C1W 100.50(11) . .
O1X K2 C1W 77.90(13) . .
O1W K2 C1W 21.26(10) . .
O201 K2 C1Y 110.38(11) . .
O1Z K2 C1Y 73.45(12) . .
O601 K2 C1Y 64.19(11) 3_545 .
O1Y K2 C1Y 19.49(10) . .
O1X K2 C1Y 137.46(12) . .
O1W K2 C1Y 102.43(11) . .
C1W K2 C1Y 113.40(12) . .
O201 K2 C1X 111.11(11) . .
O1Z K2 C1X 67.51(11) . .
O601 K2 C1X 66.16(13) 3_545 .
O1Y K2 C1X 134.84(12) . .
O1X K2 C1X 19.39(13) . .
O1W K2 C1X 109.17(12) . .
C1W K2 C1X 87.92(13) . .
C1Y K2 C1X 118.22(13) . .
O201 K2 K1 134.25(7) . 4_454
O1Z K2 K1 46.09(7) . 4_454
O601 K2 K1 110.61(8) 3_545 4_454
O1Y K2 K1 47.32(7) . 4_454
O1X K2 K1 117.68(9) . 4_454
O1W K2 K1 48.44(7) . 4_454
C1W K2 K1 55.61(8) . 4_454
C1Y K2 K1 57.79(8) . 4_454
C1X K2 K1 112.69(8) . 4_454
O1N K3 O302 104.8(4) . .
O1N K3 O402 126.6(5) . .
O302 K3 O402 101.93(12) . .
O1N K3 O1Q 110.8(5) . .
O302 K3 O1Q 125.2(3) . .
O402 K3 O1Q 88.9(3) . .
O1N K3 O1P 107.7(7) . .
O302 K3 O1P 130.3(6) . .
O402 K3 O1P 87.6(6) . .
O1Q K3 O1P 5.1(8) . .
O1N K3 O1T 36.4(4) . .
O302 K3 O1T 93.36(16) . .
O402 K3 O1T 97.45(15) . .
O1Q K3 O1T 138.8(3) . .
O1P K3 O1T 134.1(6) . .
O1N K3 O1U 48.2(5) . .
O302 K3 O1U 87.72(15) . .
O402 K3 O1U 170.29(14) . .
O1Q K3 O1U 86.3(3) . .
O1P K3 O1U 86.9(6) . .
O1T K3 O1U 80.69(17) . .
O1N K3 O1M 69.3(6) . .
O302 K3 O1M 80.4(4) . .
O402 K3 O1M 161.4(4) . .
O1Q K3 O1M 75.0(4) . .
O1P K3 O1M 77.2(7) . .
O1T K3 O1M 100.9(4) . .
O1U K3 O1M 21.1(4) . .
O1N K3 O1V 60.2(4) . 2_565
O302 K3 O1V 163.93(16) . 2_565
O402 K3 O1V 84.82(13) . 2_565
O1Q K3 O1V 69.0(3) . 2_565
O1P K3 O1V 63.9(6) . 2_565
O1T K3 O1V 71.16(18) . 2_565
O1U K3 O1V 85.56(16) . 2_565
O1M K3 O1V 97.9(4) . 2_565
O1N K3 C1V 65.6(5) . 2_565
O302 K3 C1V 148.28(17) . 2_565
O402 K3 C1V 67.38(15) . 2_565
O1Q K3 C1V 85.5(3) . 2_565
O1P K3 C1V 80.5(6) . 2_565
O1T K3 C1V 60.42(18) . 2_565
O1U K3 C1V 103.74(18) . 2_565
O1M K3 C1V 119.6(4) . 2_565
O1V K3 C1V 23.70(15) 2_565 2_565
O1N K3 C1Q 120.4(4) . .
O302 K3 C1Q 130.12(15) . .
O402 K3 C1Q 68.16(12) . .
O1Q K3 C1Q 21.0(3) . .
O1P K3 C1Q 19.6(6) . .
O1T K3 C1Q 135.51(17) . .
O1U K3 C1Q 106.48(15) . .
O1M K3 C1Q 96.0(3) . .
O1V K3 C1Q 65.90(16) 2_565 .
C1V K3 C1Q 75.41(17) 2_565 .
O1N K3 C1O 62.3(5) . 2_565
O302 K3 C1O 160.3(3) . 2_565
O402 K3 C1O 77.8(3) . 2_565
O1Q K3 C1O 74.5(4) . 2_565
O1P K3 C1O 69.3(6) . 2_565
O1T K3 C1O 67.4(3) . 2_565
O1U K3 C1O 92.8(3) . 2_565
O1M K3 C1O 106.2(5) . 2_565
O1V K3 C1O 8.8(3) 2_565 2_565
C1V K3 C1O 14.9(2) 2_565 2_565
C1Q K3 C1O 68.4(3) . 2_565
O1U K4 O202 132.35(15) 2_564 .
O1U K4 O1O 117.7(3) 2_564 .
O202 K4 O1O 109.3(3) . .
O1U K4 O502 83.17(16) 2_564 .
O202 K4 O502 102.55(11) . .
O1O K4 O502 92.8(4) . .
O1U K4 O1V 95.98(18) 2_564 .
O202 K4 O1V 127.16(16) . .
O1O K4 O1V 25.0(3) . .
O502 K4 O1V 103.27(17) . .
O1U K4 O1P 92.1(4) 2_564 2_564
O202 K4 O1P 86.9(5) . 2_564
O1O K4 O1P 81.9(7) . 2_564
O502 K4 O1P 170.3(5) . 2_564
O1V K4 O1P 68.7(6) . 2_564
O1U K4 O1Q 88.6(2) 2_564 2_564
O202 K4 O1Q 87.0(3) . 2_564
O1O K4 O1Q 86.2(4) . 2_564
O502 K4 O1Q 170.2(3) . 2_564
O1V K4 O1Q 72.2(3) . 2_564
O1P K4 O1Q 4.7(7) 2_564 2_564
O1U K4 O1M 21.9(4) 2_564 2_564
O202 K4 O1M 113.1(4) . 2_564
O1O K4 O1M 132.3(5) . 2_564
O502 K4 O1M 98.2(4) . 2_564
O1V K4 O1M 107.7(4) . 2_564
O1P K4 O1M 79.7(6) 2_564 2_564
O1Q K4 O1M 75.5(4) 2_564 2_564
O1U K4 O1N 42.9(4) 2_564 2_564
O202 K4 O1N 174.2(4) . 2_564
O1O K4 O1N 74.9(4) . 2_564
O502 K4 O1N 80.9(3) . 2_564
O1V K4 O1N 55.6(4) . 2_564
O1P K4 O1N 89.8(6) 2_564 2_564
O1Q K4 O1N 89.4(4) 2_564 2_564
O1M K4 O1N 61.5(5) 2_564 2_564
O1U K4 C1P 113.0(3) 2_564 2_564
O202 K4 C1P 67.1(3) . 2_564
O1O K4 C1P 79.7(4) . 2_564
O502 K4 C1P 163.8(3) . 2_564
O1V K4 C1P 75.9(3) . 2_564
O1P K4 C1P 22.4(4) 2_564 2_564
O1Q K4 C1P 24.9(4) 2_564 2_564
O1M K4 C1P 97.4(5) 2_564 2_564
O1N K4 C1P 110.5(4) 2_564 2_564
O1U K4 C1O 99.2(3) 2_564 .
O202 K4 C1O 125.2(3) . .
O1O K4 C1O 20.9(3) . .
O502 K4 C1O 100.7(3) . .
O1V K4 C1O 4.3(4) . .
O1P K4 C1O 71.7(7) 2_564 .
O1Q K4 C1O 75.3(4) 2_564 .
O1M K4 C1O 111.6(5) 2_564 .
O1N K4 C1O 57.9(4) 2_564 .
C1P K4 C1O 77.4(4) 2_564 .
O1U K4 K3 51.68(11) 2_564 2_564
O202 K4 K3 135.57(8) . 2_564
O1O K4 K3 80.3(3) . 2_564
O502 K4 K3 120.63(10) . 2_564
O1V K4 K3 55.36(14) . 2_564
O1P K4 K3 50.6(5) 2_564 2_564
O1Q K4 K3 49.6(2) 2_564 2_564
O1M K4 K3 54.3(3) 2_564 2_564
O1N K4 K3 40.1(3) 2_564 2_564
C1P K4 K3 72.6(3) 2_564 2_564
C1O K4 K3 59.6(3) . 2_564
C1Z O1Z K2 141.9(3) . .
C1Z O1Z K1 129.1(3) . 4_454
K2 O1Z K1 88.82(10) . 4_454
C1Z N1Z C2Z 124.6(6) . .
C1Z N1Z C3Z 119.5(5) . .
C2Z N1Z C3Z 115.8(5) . .
O1Z C1Z N1Z 125.1(5) . .
O1Z C1Z H1Z 117.5 . .
N1Z C1Z H1Z 117.5 . .
N1Z C2Z H2Z1 109.5 . .
N1Z C2Z H2Z2 109.5 . .
H2Z1 C2Z H2Z2 109.5 . .
N1Z C2Z H2Z3 109.5 . .
H2Z1 C2Z H2Z3 109.5 . .
H2Z2 C2Z H2Z3 109.5 . .
N1Z C2Z H2Z4 109.5 . .
H2Z1 C2Z H2Z4 141.1 . .
H2Z2 C2Z H2Z4 56.3 . .
H2Z3 C2Z H2Z4 56.3 . .
N1Z C2Z H2Z5 109.5 . .
H2Z1 C2Z H2Z5 56.3 . .
H2Z2 C2Z H2Z5 141.1 . .
H2Z3 C2Z H2Z5 56.3 . .
H2Z4 C2Z H2Z5 109.5 . .
N1Z C2Z H2Z6 109.5 . .
H2Z1 C2Z H2Z6 56.3 . .
H2Z2 C2Z H2Z6 56.3 . .
H2Z3 C2Z H2Z6 141.1 . .
H2Z4 C2Z H2Z6 109.5 . .
H2Z5 C2Z H2Z6 109.5 . .
N1Z C3Z H3Z1 109.5 . .
N1Z C3Z H3Z2 109.5 . .
H3Z1 C3Z H3Z2 109.5 . .
N1Z C3Z H3Z3 109.5 . .
H3Z1 C3Z H3Z3 109.5 . .
H3Z2 C3Z H3Z3 109.5 . .
N1Z C3Z H3Z4 109.5 . .
H3Z1 C3Z H3Z4 141.1 . .
H3Z2 C3Z H3Z4 56.3 . .
H3Z3 C3Z H3Z4 56.3 . .
N1Z C3Z H3Z5 109.5 . .
H3Z1 C3Z H3Z5 56.3 . .
H3Z2 C3Z H3Z5 141.1 . .
H3Z3 C3Z H3Z5 56.3 . .
H3Z4 C3Z H3Z5 109.5 . .
N1Z C3Z H3Z6 109.5 . .
H3Z1 C3Z H3Z6 56.3 . .
H3Z2 C3Z H3Z6 56.3 . .
H3Z3 C3Z H3Z6 141.1 . .
H3Z4 C3Z H3Z6 109.5 . .
H3Z5 C3Z H3Z6 109.5 . .
C1Y O1Y K1 115.6(3) . 4_454
C1Y O1Y K2 111.2(3) . .
K1 O1Y K2 85.03(11) 4_454 .
C1Y N1Y C2Y 121.0(6) . .
C1Y N1Y C3Y 121.3(5) . .
C2Y N1Y C3Y 117.2(6) . .
O1Y C1Y N1Y 124.3(5) . .
O1Y C1Y K2 49.3(3) . .
N1Y C1Y K2 167.2(3) . .
O1Y C1Y K1 45.9(2) . 4_454
N1Y C1Y K1 101.6(3) . 4_454
K2 C1Y K1 65.86(9) . 4_454
O1Y C1Y H1Y 117.9 . .
N1Y C1Y H1Y 117.9 . .
K2 C1Y H1Y 69.8 . .
K1 C1Y H1Y 122.0 4_454 .
N1Y C2Y H2Y1 109.5 . .
N1Y C2Y H2Y2 109.5 . .
H2Y1 C2Y H2Y2 109.5 . .
N1Y C2Y H2Y3 109.5 . .
H2Y1 C2Y H2Y3 109.5 . .
H2Y2 C2Y H2Y3 109.5 . .
N1Y C2Y H2Y4 109.5 . .
H2Y1 C2Y H2Y4 141.1 . .
H2Y2 C2Y H2Y4 56.3 . .
H2Y3 C2Y H2Y4 56.3 . .
N1Y C2Y H2Y5 109.5 . .
H2Y1 C2Y H2Y5 56.3 . .
H2Y2 C2Y H2Y5 141.1 . .
H2Y3 C2Y H2Y5 56.3 . .
H2Y4 C2Y H2Y5 109.5 . .
N1Y C2Y H2Y6 109.5 . .
H2Y1 C2Y H2Y6 56.3 . .
H2Y2 C2Y H2Y6 56.3 . .
H2Y3 C2Y H2Y6 141.1 . .
H2Y4 C2Y H2Y6 109.5 . .
H2Y5 C2Y H2Y6 109.5 . .
N1Y C3Y H3Y1 109.5 . .
N1Y C3Y H3Y2 109.5 . .
H3Y1 C3Y H3Y2 109.5 . .
N1Y C3Y H3Y3 109.5 . .
H3Y1 C3Y H3Y3 109.5 . .
H3Y2 C3Y H3Y3 109.5 . .
N1Y C3Y H3Y4 109.5 . .
H3Y1 C3Y H3Y4 141.1 . .
H3Y2 C3Y H3Y4 56.3 . .
H3Y3 C3Y H3Y4 56.3 . .
N1Y C3Y H3Y5 109.5 . .
H3Y1 C3Y H3Y5 56.3 . .
H3Y2 C3Y H3Y5 141.1 . .
H3Y3 C3Y H3Y5 56.3 . .
H3Y4 C3Y H3Y5 109.5 . .
N1Y C3Y H3Y6 109.5 . .
H3Y1 C3Y H3Y6 56.3 . .
H3Y2 C3Y H3Y6 56.3 . .
H3Y3 C3Y H3Y6 141.1 . .
H3Y4 C3Y H3Y6 109.5 . .
H3Y5 C3Y H3Y6 109.5 . .
C1X O1X K2 111.8(4) . .
C1X N1X C2X 121.6(5) . .
C1X N1X C3X 121.1(5) . .
C2X N1X C3X 117.2(5) . .
O1X C1X N1X 123.6(6) . .
O1X C1X K2 48.8(3) . .
N1X C1X K2 167.4(4) . .
O1X C1X H1X 118.2 . .
N1X C1X H1X 118.2 . .
K2 C1X H1X 70.4 . .
N1X C2X H2X1 109.5 . .
N1X C2X H2X2 109.5 . .
H2X1 C2X H2X2 109.5 . .
N1X C2X H2X3 109.5 . .
H2X1 C2X H2X3 109.5 . .
H2X2 C2X H2X3 109.5 . .
N1X C2X H2X4 109.5 . .
H2X1 C2X H2X4 141.1 . .
H2X2 C2X H2X4 56.3 . .
H2X3 C2X H2X4 56.3 . .
N1X C2X H2X5 109.5 . .
H2X1 C2X H2X5 56.3 . .
H2X2 C2X H2X5 141.1 . .
H2X3 C2X H2X5 56.3 . .
H2X4 C2X H2X5 109.5 . .
N1X C2X H2X6 109.5 . .
H2X1 C2X H2X6 56.3 . .
H2X2 C2X H2X6 56.3 . .
H2X3 C2X H2X6 141.1 . .
H2X4 C2X H2X6 109.5 . .
H2X5 C2X H2X6 109.5 . .
N1X C3X H3X1 109.5 . .
N1X C3X H3X2 109.5 . .
H3X1 C3X H3X2 109.5 . .
N1X C3X H3X3 109.5 . .
H3X1 C3X H3X3 109.5 . .
H3X2 C3X H3X3 109.5 . .
N1X C3X H3X4 109.5 . .
H3X1 C3X H3X4 141.1 . .
H3X2 C3X H3X4 56.3 . .
H3X3 C3X H3X4 56.3 . .
N1X C3X H3X5 109.5 . .
H3X1 C3X H3X5 56.3 . .
H3X2 C3X H3X5 141.1 . .
H3X3 C3X H3X5 56.3 . .
H3X4 C3X H3X5 109.5 . .
N1X C3X H3X6 109.5 . .
H3X1 C3X H3X6 56.3 . .
H3X2 C3X H3X6 56.3 . .
H3X3 C3X H3X6 141.1 . .
H3X4 C3X H3X6 109.5 . .
H3X5 C3X H3X6 109.5 . .
C1W O1W K1 102.5(3) . 4_454
C1W O1W K2 101.2(3) . .
K1 O1W K2 82.50(9) 4_454 .
C1W N1W C3W 121.4(5) . .
C1W N1W C2W 120.1(5) . .
C3W N1W C2W 118.1(5) . .
O1W C1W N1W 125.2(5) . .
O1W C1W K1 56.3(2) . 4_454
N1W C1W K1 163.1(3) . 4_454
O1W C1W K2 57.5(2) . .
N1W C1W K2 97.5(3) . .
K1 C1W K2 68.73(10) 4_454 .
O1W C1W H1W 117.4 . .
N1W C1W H1W 117.4 . .
K1 C1W H1W 64.1 4_454 .
K2 C1W H1W 116.3 . .
N1W C2W H2W1 109.5 . .
N1W C2W H2W2 109.5 . .
H2W1 C2W H2W2 109.5 . .
N1W C2W H2W3 109.5 . .
H2W1 C2W H2W3 109.5 . .
H2W2 C2W H2W3 109.5 . .
N1W C2W H2W4 109.5 . .
H2W1 C2W H2W4 141.1 . .
H2W2 C2W H2W4 56.3 . .
H2W3 C2W H2W4 56.3 . .
N1W C2W H2W5 109.5 . .
H2W1 C2W H2W5 56.3 . .
H2W2 C2W H2W5 141.1 . .
H2W3 C2W H2W5 56.3 . .
H2W4 C2W H2W5 109.5 . .
N1W C2W H2W6 109.5 . .
H2W1 C2W H2W6 56.3 . .
H2W2 C2W H2W6 56.3 . .
H2W3 C2W H2W6 141.1 . .
H2W4 C2W H2W6 109.5 . .
H2W5 C2W H2W6 109.5 . .
N1W C3W H3W1 109.5 . .
N1W C3W H3W2 109.5 . .
H3W1 C3W H3W2 109.5 . .
N1W C3W H3W3 109.5 . .
H3W1 C3W H3W3 109.5 . .
H3W2 C3W H3W3 109.5 . .
N1W C3W H3W4 109.5 . .
H3W1 C3W H3W4 141.1 . .
H3W2 C3W H3W4 56.3 . .
H3W3 C3W H3W4 56.3 . .
N1W C3W H3W5 109.5 . .
H3W1 C3W H3W5 56.3 . .
H3W2 C3W H3W5 141.1 . .
H3W3 C3W H3W5 56.3 . .
H3W4 C3W H3W5 109.5 . .
N1W C3W H3W6 109.5 . .
H3W1 C3W H3W6 56.3 . .
H3W2 C3W H3W6 56.3 . .
H3W3 C3W H3W6 141.1 . .
H3W4 C3W H3W6 109.5 . .
H3W5 C3W H3W6 109.5 . .
C1V O1V K4 162.7(5) . .
C1V O1V K3 88.1(4) . 2_564
K4 O1V K3 76.84(15) . 2_564
C1V N1V C3V 123.3(8) . .
C1V N1V C2V 119.2(8) . .
C3V N1V C2V 116.7(8) . .
O1V C1V N1V 123.9(7) . .
O1V C1V K3 68.2(4) . 2_564
N1V C1V K3 148.7(6) . 2_564
O1V C1V H1V 118.0 . .
N1V C1V H1V 118.0 . .
K3 C1V H1V 59.1 2_564 .
N1V C2V H2V1 109.5 . .
N1V C2V H2V2 109.5 . .
H2V1 C2V H2V2 109.5 . .
N1V C2V H2V3 109.5 . .
H2V1 C2V H2V3 109.5 . .
H2V2 C2V H2V3 109.5 . .
N1V C2V H2V4 109.5 . .
H2V1 C2V H2V4 141.1 . .
H2V2 C2V H2V4 56.3 . .
H2V3 C2V H2V4 56.3 . .
N1V C2V H2V5 109.5 . .
H2V1 C2V H2V5 56.3 . .
H2V2 C2V H2V5 141.1 . .
H2V3 C2V H2V5 56.3 . .
H2V4 C2V H2V5 109.5 . .
N1V C2V H2V6 109.5 . .
H2V1 C2V H2V6 56.3 . .
H2V2 C2V H2V6 56.3 . .
H2V3 C2V H2V6 141.1 . .
H2V4 C2V H2V6 109.5 . .
H2V5 C2V H2V6 109.5 . .
N1V C3V H3V1 109.5 . .
N1V C3V H3V2 109.5 . .
H3V1 C3V H3V2 109.5 . .
N1V C3V H3V3 109.5 . .
H3V1 C3V H3V3 109.5 . .
H3V2 C3V H3V3 109.5 . .
N1V C3V H3V4 109.5 . .
H3V1 C3V H3V4 141.1 . .
H3V2 C3V H3V4 56.3 . .
H3V3 C3V H3V4 56.3 . .
N1V C3V H3V5 109.5 . .
H3V1 C3V H3V5 56.3 . .
H3V2 C3V H3V5 141.1 . .
H3V3 C3V H3V5 56.3 . .
H3V4 C3V H3V5 109.5 . .
N1V C3V H3V6 109.5 . .
H3V1 C3V H3V6 56.3 . .
H3V2 C3V H3V6 56.3 . .
H3V3 C3V H3V6 141.1 . .
H3V4 C3V H3V6 109.5 . .
H3V5 C3V H3V6 109.5 . .
C1O O1O K4 110.0(12) . .
C1O N1O C2O 119.9(14) . .
C1O N1O C3O 121.2(14) . .
C2O N1O C3O 118.8(13) . .
O1O C1O N1O 124.0(16) . .
O1O C1O K4 49.1(9) . .
N1O C1O K4 152.8(11) . .
O1O C1O K3 112.4(12) . 2_564
N1O C1O K3 118.7(11) . 2_564
K4 C1O K3 63.8(3) . 2_564
O1O C1O H1O 118.0 . .
N1O C1O H1O 118.0 . .
K4 C1O H1O 75.5 . .
K3 C1O H1O 23.2 2_564 .
N1O C2O H2O1 109.5 . .
N1O C2O H2O2 109.5 . .
H2O1 C2O H2O2 109.5 . .
N1O C2O H2O3 109.5 . .
H2O1 C2O H2O3 109.5 . .
H2O2 C2O H2O3 109.5 . .
N1O C2O H2O4 109.5 . .
H2O1 C2O H2O4 141.1 . .
H2O2 C2O H2O4 56.3 . .
H2O3 C2O H2O4 56.3 . .
N1O C2O H2O5 109.5 . .
H2O1 C2O H2O5 56.3 . .
H2O2 C2O H2O5 141.1 . .
H2O3 C2O H2O5 56.3 . .
H2O4 C2O H2O5 109.5 . .
N1O C2O H2O6 109.5 . .
H2O1 C2O H2O6 56.3 . .
H2O2 C2O H2O6 56.3 . .
H2O3 C2O H2O6 141.1 . .
H2O4 C2O H2O6 109.5 . .
H2O5 C2O H2O6 109.5 . .
N1O C3O H3O1 109.5 . .
N1O C3O H3O2 109.5 . .
H3O1 C3O H3O2 109.5 . .
N1O C3O H3O3 109.5 . .
H3O1 C3O H3O3 109.5 . .
H3O2 C3O H3O3 109.5 . .
N1O C3O H3O4 109.5 . .
H3O1 C3O H3O4 141.1 . .
H3O2 C3O H3O4 56.3 . .
H3O3 C3O H3O4 56.3 . .
N1O C3O H3O5 109.5 . .
H3O1 C3O H3O5 56.3 . .
H3O2 C3O H3O5 141.1 . .
H3O3 C3O H3O5 56.3 . .
H3O4 C3O H3O5 109.5 . .
N1O C3O H3O6 109.5 . .
H3O1 C3O H3O6 56.3 . .
H3O2 C3O H3O6 56.3 . .
H3O3 C3O H3O6 141.1 . .
H3O4 C3O H3O6 109.5 . .
H3O5 C3O H3O6 109.5 . .
C1U O1U K4 161.4(5) . 2_565
C1U O1U K3 117.1(4) . .
K4 O1U K3 81.50(13) 2_565 .
C1U N1U C3U 120.0(8) . .
C1U N1U C2U 125.3(8) . .
C3U N1U C2U 114.4(7) . .
O1U C1U N1U 122.9(7) . .
O1U C1U K3 44.5(3) . .
N1U C1U K3 165.4(6) . .
O1U C1U H1U 118.5 . .
N1U C1U H1U 118.5 . .
K3 C1U H1U 74.5 . .
N1U C2U H2U1 109.5 . .
N1U C2U H2U2 109.5 . .
H2U1 C2U H2U2 109.5 . .
N1U C2U H2U3 109.5 . .
H2U1 C2U H2U3 109.5 . .
H2U2 C2U H2U3 109.5 . .
N1U C2U H2U4 109.5 . .
H2U1 C2U H2U4 141.1 . .
H2U2 C2U H2U4 56.3 . .
H2U3 C2U H2U4 56.3 . .
N1U C2U H2U5 109.5 . .
H2U1 C2U H2U5 56.3 . .
H2U2 C2U H2U5 141.1 . .
H2U3 C2U H2U5 56.3 . .
H2U4 C2U H2U5 109.5 . .
N1U C2U H2U6 109.5 . .
H2U1 C2U H2U6 56.3 . .
H2U2 C2U H2U6 56.3 . .
H2U3 C2U H2U6 141.1 . .
H2U4 C2U H2U6 109.5 . .
H2U5 C2U H2U6 109.5 . .
N1U C3U H3U1 109.5 . .
N1U C3U H3U2 109.5 . .
H3U1 C3U H3U2 109.5 . .
N1U C3U H3U3 109.5 . .
H3U1 C3U H3U3 109.5 . .
H3U2 C3U H3U3 109.5 . .
N1U C3U H3U4 109.5 . .
H3U1 C3U H3U4 141.1 . .
H3U2 C3U H3U4 56.3 . .
H3U3 C3U H3U4 56.3 . .
N1U C3U H3U5 109.5 . .
H3U1 C3U H3U5 56.3 . .
H3U2 C3U H3U5 141.1 . .
H3U3 C3U H3U5 56.3 . .
H3U4 C3U H3U5 109.5 . .
N1U C3U H3U6 109.5 . .
H3U1 C3U H3U6 56.3 . .
H3U2 C3U H3U6 56.3 . .
H3U3 C3U H3U6 141.1 . .
H3U4 C3U H3U6 109.5 . .
H3U5 C3U H3U6 109.5 . .
C1N O1N K3 155.1(14) . .
C1N O1N K4 112.9(11) . 2_565
K3 O1N K4 80.2(4) . 2_565
C1N N1N C3N 122.6(16) . .
C1N N1N C2N 121.2(15) . .
C3N N1N C2N 116.1(13) . .
O1N C1N N1N 121.7(17) . .
O1N C1N K3 16.2(9) . .
N1N C1N K3 106.6(12) . .
O1N C1N H1N 119.1 . .
N1N C1N H1N 119.1 . .
K3 C1N H1N 133.9 . .
N1N C2N H2N1 109.5 . .
N1N C2N H2N2 109.5 . .
H2N1 C2N H2N2 109.5 . .
N1N C2N H2N3 109.5 . .
H2N1 C2N H2N3 109.5 . .
H2N2 C2N H2N3 109.5 . .
N1N C2N H2N4 109.5 . .
H2N1 C2N H2N4 141.1 . .
H2N2 C2N H2N4 56.3 . .
H2N3 C2N H2N4 56.3 . .
N1N C2N H2N5 109.5 . .
H2N1 C2N H2N5 56.3 . .
H2N2 C2N H2N5 141.1 . .
H2N3 C2N H2N5 56.3 . .
H2N4 C2N H2N5 109.5 . .
N1N C2N H2N6 109.5 . .
H2N1 C2N H2N6 56.3 . .
H2N2 C2N H2N6 56.3 . .
H2N3 C2N H2N6 141.1 . .
H2N4 C2N H2N6 109.5 . .
H2N5 C2N H2N6 109.5 . .
N1N C3N H3N1 109.5 . .
N1N C3N H3N2 109.5 . .
H3N1 C3N H3N2 109.5 . .
N1N C3N H3N3 109.5 . .
H3N1 C3N H3N3 109.5 . .
H3N2 C3N H3N3 109.5 . .
N1N C3N H3N4 109.5 . .
H3N1 C3N H3N4 141.1 . .
H3N2 C3N H3N4 56.3 . .
H3N3 C3N H3N4 56.3 . .
N1N C3N H3N5 109.5 . .
H3N1 C3N H3N5 56.3 . .
H3N2 C3N H3N5 141.1 . .
H3N3 C3N H3N5 56.3 . .
H3N4 C3N H3N5 109.5 . .
N1N C3N H3N6 109.5 . .
H3N1 C3N H3N6 56.3 . .
H3N2 C3N H3N6 56.3 . .
H3N3 C3N H3N6 141.1 . .
H3N4 C3N H3N6 109.5 . .
H3N5 C3N H3N6 109.5 . .
C1T O1T K3 119.5(4) . .
C1T N1T C3T 121.8(8) . .
C1T N1T C2T 121.3(7) . .
C3T N1T C2T 116.4(7) . .
O1T C1T N1T 124.6(7) . .
O1T C1T K3 42.9(3) . .
N1T C1T K3 115.6(5) . .
O1T C1T H1T 117.7 . .
N1T C1T H1T 117.7 . .
K3 C1T H1T 108.8 . .
N1T C2T H2T1 109.5 . .
N1T C2T H2T2 109.5 . .
H2T1 C2T H2T2 109.5 . .
N1T C2T H2T3 109.5 . .
H2T1 C2T H2T3 109.5 . .
H2T2 C2T H2T3 109.5 . .
N1T C2T H2T4 109.5 . .
H2T1 C2T H2T4 141.1 . .
H2T2 C2T H2T4 56.3 . .
H2T3 C2T H2T4 56.3 . .
N1T C2T H2T5 109.5 . .
H2T1 C2T H2T5 56.3 . .
H2T2 C2T H2T5 141.1 . .
H2T3 C2T H2T5 56.3 . .
H2T4 C2T H2T5 109.5 . .
N1T C2T H2T6 109.5 . .
H2T1 C2T H2T6 56.3 . .
H2T2 C2T H2T6 56.3 . .
H2T3 C2T H2T6 141.1 . .
H2T4 C2T H2T6 109.5 . .
H2T5 C2T H2T6 109.5 . .
N1T C3T H3T1 109.5 . .
N1T C3T H3T2 109.5 . .
H3T1 C3T H3T2 109.5 . .
N1T C3T H3T3 109.5 . .
H3T1 C3T H3T3 109.5 . .
H3T2 C3T H3T3 109.5 . .
N1T C3T H3T4 109.5 . .
H3T1 C3T H3T4 141.1 . .
H3T2 C3T H3T4 56.3 . .
H3T3 C3T H3T4 56.3 . .
N1T C3T H3T5 109.5 . .
H3T1 C3T H3T5 56.3 . .
H3T2 C3T H3T5 141.1 . .
H3T3 C3T H3T5 56.3 . .
H3T4 C3T H3T5 109.5 . .
N1T C3T H3T6 109.5 . .
H3T1 C3T H3T6 56.3 . .
H3T2 C3T H3T6 56.3 . .
H3T3 C3T H3T6 141.1 . .
H3T4 C3T H3T6 109.5 . .
H3T5 C3T H3T6 109.5 . .
C1M O1M K4 139.7(13) . 2_565
C1M O1M K3 111.7(12) . .
K4 O1M K3 74.1(4) 2_565 .
C1M N1M C2M 124.3(14) . .
C1M N1M C3M 119.9(15) . .
C2M N1M C3M 115.6(12) . .
O1M C1M N1M 123.7(17) . .
O1M C1M H1M 118.2 . .
N1M C1M H1M 118.2 . .
N1M C2M H2M1 109.5 . .
N1M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
N1M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
N1M C2M H2M4 109.5 . .
H2M1 C2M H2M4 141.1 . .
H2M2 C2M H2M4 56.3 . .
H2M3 C2M H2M4 56.3 . .
N1M C2M H2M5 109.5 . .
H2M1 C2M H2M5 56.3 . .
H2M2 C2M H2M5 141.1 . .
H2M3 C2M H2M5 56.3 . .
H2M4 C2M H2M5 109.5 . .
N1M C2M H2M6 109.5 . .
H2M1 C2M H2M6 56.3 . .
H2M2 C2M H2M6 56.3 . .
H2M3 C2M H2M6 141.1 . .
H2M4 C2M H2M6 109.5 . .
H2M5 C2M H2M6 109.5 . .
N1M C3M H3M1 109.5 . .
N1M C3M H3M2 109.5 . .
H3M1 C3M H3M2 109.5 . .
N1M C3M H3M3 109.5 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
N1M C3M H3M4 109.5 . .
H3M1 C3M H3M4 141.1 . .
H3M2 C3M H3M4 56.3 . .
H3M3 C3M H3M4 56.3 . .
N1M C3M H3M5 109.5 . .
H3M1 C3M H3M5 56.3 . .
H3M2 C3M H3M5 141.1 . .
H3M3 C3M H3M5 56.3 . .
H3M4 C3M H3M5 109.5 . .
N1M C3M H3M6 109.5 . .
H3M1 C3M H3M6 56.3 . .
H3M2 C3M H3M6 56.3 . .
H3M3 C3M H3M6 141.1 . .
H3M4 C3M H3M6 109.5 . .
H3M5 C3M H3M6 109.5 . .
C1S O1S K1 121.4(3) . .
C1S N1S C2S 120.6(5) . .
C1S N1S C3S 122.5(5) . .
C2S N1S C3S 116.9(4) . .
O1S C1S N1S 124.1(6) . .
O1S C1S H1S 117.9 . .
N1S C1S H1S 117.9 . .
N1S C2S H2S1 109.5 . .
N1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
N1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N1S C2S H2S4 109.5 . .
H2S1 C2S H2S4 141.1 . .
H2S2 C2S H2S4 56.3 . .
H2S3 C2S H2S4 56.3 . .
N1S C2S H2S5 109.5 . .
H2S1 C2S H2S5 56.3 . .
H2S2 C2S H2S5 141.1 . .
H2S3 C2S H2S5 56.3 . .
H2S4 C2S H2S5 109.5 . .
N1S C2S H2S6 109.5 . .
H2S1 C2S H2S6 56.3 . .
H2S2 C2S H2S6 56.3 . .
H2S3 C2S H2S6 141.1 . .
H2S4 C2S H2S6 109.5 . .
H2S5 C2S H2S6 109.5 . .
N1S C3S H3S1 109.5 . .
N1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
N1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N1S C3S H3S4 109.5 . .
H3S1 C3S H3S4 141.1 . .
H3S2 C3S H3S4 56.3 . .
H3S3 C3S H3S4 56.3 . .
N1S C3S H3S5 109.5 . .
H3S1 C3S H3S5 56.3 . .
H3S2 C3S H3S5 141.1 . .
H3S3 C3S H3S5 56.3 . .
H3S4 C3S H3S5 109.5 . .
N1S C3S H3S6 109.5 . .
H3S1 C3S H3S6 56.3 . .
H3S2 C3S H3S6 56.3 . .
H3S3 C3S H3S6 141.1 . .
H3S4 C3S H3S6 109.5 . .
H3S5 C3S H3S6 109.5 . .
C1Q O1Q K3 107.5(9) . .
C1Q O1Q K4 130.8(8) . 2_565
K3 O1Q K4 78.8(3) . 2_565
C1Q N1Q C2Q 121.7(7) . .
C1Q N1Q C3Q 121.2(6) . .
C2Q N1Q C3Q 117.1(6) . .
O1Q C1Q N1Q 125.3(8) . .
O1Q C1Q K3 51.5(6) . .
N1Q C1Q K3 172.6(5) . .
O1Q C1Q H1Q 117.3 . .
N1Q C1Q H1Q 117.3 . .
K3 C1Q H1Q 66.3 . .
N1Q C2Q H2Q1 109.5 . .
N1Q C2Q H2Q2 109.5 . .
H2Q1 C2Q H2Q2 109.5 . .
N1Q C2Q H2Q3 109.5 . .
H2Q1 C2Q H2Q3 109.5 . .
H2Q2 C2Q H2Q3 109.5 . .
N1Q C2Q H2Q4 109.5 . .
H2Q1 C2Q H2Q4 141.1 . .
H2Q2 C2Q H2Q4 56.3 . .
H2Q3 C2Q H2Q4 56.3 . .
N1Q C2Q H2Q5 109.5 . .
H2Q1 C2Q H2Q5 56.3 . .
H2Q2 C2Q H2Q5 141.1 . .
H2Q3 C2Q H2Q5 56.3 . .
H2Q4 C2Q H2Q5 109.5 . .
N1Q C2Q H2Q6 109.5 . .
H2Q1 C2Q H2Q6 56.3 . .
H2Q2 C2Q H2Q6 56.3 . .
H2Q3 C2Q H2Q6 141.1 . .
H2Q4 C2Q H2Q6 109.5 . .
H2Q5 C2Q H2Q6 109.5 . .
N1Q C3Q H3Q1 109.5 . .
N1Q C3Q H3Q2 109.5 . .
H3Q1 C3Q H3Q2 109.5 . .
N1Q C3Q H3Q3 109.5 . .
H3Q1 C3Q H3Q3 109.5 . .
H3Q2 C3Q H3Q3 109.5 . .
N1Q C3Q H3Q4 109.5 . .
H3Q1 C3Q H3Q4 141.1 . .
H3Q2 C3Q H3Q4 56.3 . .
H3Q3 C3Q H3Q4 56.3 . .
N1Q C3Q H3Q5 109.5 . .
H3Q1 C3Q H3Q5 56.3 . .
H3Q2 C3Q H3Q5 141.1 . .
H3Q3 C3Q H3Q5 56.3 . .
H3Q4 C3Q H3Q5 109.5 . .
N1Q C3Q H3Q6 109.5 . .
H3Q1 C3Q H3Q6 56.3 . .
H3Q2 C3Q H3Q6 56.3 . .
H3Q3 C3Q H3Q6 141.1 . .
H3Q4 C3Q H3Q6 109.5 . .
H3Q5 C3Q H3Q6 109.5 . .
C1P O1P K4 102.2(17) . 2_565
C1P O1P K3 166.9(16) . .
K4 O1P K3 80.1(5) 2_565 .
C1P N1P C2P 121.5(13) . .
C1P N1P C3P 122.2(13) . .
C2P N1P C3P 116.3(11) . .
O1P C1P N1P 123.2(17) . .
O1P C1P K4 55.3(15) . 2_565
N1P C1P K4 163.2(11) . 2_565
O1P C1P H1P 118.4 . .
N1P C1P H1P 118.4 . .
K4 C1P H1P 65.9 2_565 .
N1P C2P H2P1 109.5 . .
N1P C2P H2P2 109.5 . .
H2P1 C2P H2P2 109.5 . .
N1P C2P H2P3 109.5 . .
H2P1 C2P H2P3 109.5 . .
H2P2 C2P H2P3 109.5 . .
N1P C2P H2P4 109.5 . .
H2P1 C2P H2P4 141.1 . .
H2P2 C2P H2P4 56.3 . .
H2P3 C2P H2P4 56.3 . .
N1P C2P H2P5 109.5 . .
H2P1 C2P H2P5 56.3 . .
H2P2 C2P H2P5 141.1 . .
H2P3 C2P H2P5 56.3 . .
H2P4 C2P H2P5 109.5 . .
N1P C2P H2P6 109.5 . .
H2P1 C2P H2P6 56.3 . .
H2P2 C2P H2P6 56.3 . .
H2P3 C2P H2P6 141.1 . .
H2P4 C2P H2P6 109.5 . .
H2P5 C2P H2P6 109.5 . .
N1P C3P H3P1 109.5 . .
N1P C3P H3P2 109.5 . .
H3P1 C3P H3P2 109.5 . .
N1P C3P H3P3 109.5 . .
H3P1 C3P H3P3 109.5 . .
H3P2 C3P H3P3 109.5 . .
N1P C3P H3P4 109.5 . .
H3P1 C3P H3P4 141.1 . .
H3P2 C3P H3P4 56.3 . .
H3P3 C3P H3P4 56.3 . .
N1P C3P H3P5 109.5 . .
H3P1 C3P H3P5 56.3 . .
H3P2 C3P H3P5 141.1 . .
H3P3 C3P H3P5 56.3 . .
H3P4 C3P H3P5 109.5 . .
N1P C3P H3P6 109.5 . .
H3P1 C3P H3P6 56.3 . .
H3P2 C3P H3P6 56.3 . .
H3P3 C3P H3P6 141.1 . .
H3P4 C3P H3P6 109.5 . .
H3P5 C3P H3P6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N201 2.063(3) .
Mn1 N301 2.067(4) .
Mn1 N101 2.069(4) .
Mn1 N1 2.254(4) .
N1 C101 1.460(6) .
N1 C301 1.476(6) .
N1 C201 1.490(5) .
C101 C102 1.531(6) .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
C102 N101 1.488(5) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
N101 C103 1.310(6) .
O101 C103 1.271(5) .
O101 K1 2.664(3) .
C103 C104 1.509(5) .
C201 C202 1.521(6) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 N201 1.472(5) .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
N201 C203 1.337(5) .
O201 C203 1.249(5) .
O201 K2 2.575(3) .
C203 C204 1.503(5) .
C301 C302 1.543(7) .
C301 H30C 0.9900 .
C301 H30D 0.9900 .
C302 N301 1.481(7) .
C302 H30A 0.9900 .
C302 H30B 0.9900 .
N301 C303 1.307(6) .
O301 C303 1.281(6) .
C303 C304 1.479(7) .
Mn2 N102 2.065(4) .
Mn2 N202 2.068(4) .
Mn2 N302 2.076(4) .
Mn2 N2 2.244(4) .
N2 C311 1.471(7) .
N2 C211 1.473(6) .
N2 C111 1.487(6) .
C111 C112 1.534(7) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 N102 1.474(6) .
C112 H11E 0.9900 .
C112 H11F 0.9900 .
N102 C110 1.348(5) .
O102 C110 1.233(5) .
C110 C106 1.528(6) .
C211 C212 1.535(7) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 N202 1.474(6) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
N202 C210 1.333(5) .
O202 C210 1.243(5) .
O202 K4 2.598(3) .
C210 C206 1.518(6) .
C311 C312 1.510(8) .
C311 H31C 0.9900 .
C311 H31D 0.9900 .
C312 N302 1.464(6) .
C312 H31E 0.9900 .
C312 H31F 0.9900 .
N302 C310 1.333(7) .
O302 C310 1.226(6) .
O302 K3 2.544(4) .
C310 C306 1.501(7) .
C104 C105 1.385(6) .
C104 C109 1.395(5) .
C105 C106 1.401(6) .
C105 H105 0.9500 .
C106 C107 1.368(6) .
C107 C108 1.390(6) .
C107 H107 0.9500 .
C109 C108 1.382(6) .
C109 H109 0.9500 .
C108 O103 1.380(5) .
O103 C113 1.386(5) .
C113 C114 1.379(6) .
C113 C14A 1.393(10) .
C113 C18A 1.398(9) .
C113 C118 1.404(6) .
C114 C115 1.386(7) .
C114 H114 0.9500 .
C115 O104 1.364(6) .
C115 C116 1.372(6) .
O104 C119 1.417(7) .
C119 C120 1.502(9) .
C119 H11A 0.9900 .
C119 H11B 0.9900 .
C120 C121 1.578(12) .
C120 H12A 0.9900 .
C120 H12B 0.9900 .
C121 H12C 0.9800 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C116 C117 1.390(7) .
C116 H116 0.9500 .
C118 C117 1.386(7) .
C118 H118 0.9500 .
C117 O105 1.364(5) .
O105 C122 1.446(6) .
C122 C123 1.511(7) .
C122 H12F 0.9900 .
C122 H12G 0.9900 .
C123 C124 1.517(11) .
C123 H12H 0.9900 .
C123 H12I 0.9900 .
C124 H12J 0.9800 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C14A C15A 1.391(11) .
C14A H14A 0.9500 .
C15A O04A 1.366(10) .
C15A C16A 1.379(10) .
O04A C19A 1.420(12) .
C19A C20A 1.503(13) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A C21A 1.578(16) .
C20A H20E 0.9900 .
C20A H20F 0.9900 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C21A H21G 0.9800 .
C16A C17A 1.389(10) .
C16A H16A 0.9500 .
C18A C17A 1.383(10) .
C18A H18A 0.9500 .
C17A O05A 1.365(9) .
O05A C22A 1.444(11) .
C22A C23A 1.515(11) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A C24A 1.519(15) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C204 C209 1.360(6) .
C204 C205 1.399(6) .
C205 C206 1.394(5) .
C205 H205 0.9500 .
C206 C207 1.403(6) .
C207 C208 1.346(6) .
C207 H207 0.9500 .
C209 C208 1.422(6) .
C209 H209 0.9500 .
C208 O203 1.390(5) .
O203 C213 1.376(8) .
O203 C13B 1.424(11) .
C213 C218 1.382(9) .
C213 C214 1.388(9) .
C214 C215 1.386(8) .
C214 H214 0.9500 .
C215 O204 1.367(8) .
C215 C216 1.374(9) .
O204 C219 1.431(8) .
C219 C220 1.493(11) .
C219 H21H 0.9900 .
C219 H21I 0.9900 .
C220 C221 1.565(12) .
C220 H22C 0.9900 .
C220 H22D 0.9900 .
C221 H22E 0.9800 .
C221 H22F 0.9800 .
C221 H22G 0.9800 .
C216 C217 1.391(10) .
C216 H216 0.9500 .
C218 C217 1.388(10) .
C218 H218 0.9500 .
C217 O205 1.370(8) .
O205 C222 1.438(11) .
C222 C223 1.507(10) .
C222 H22H 0.9900 .
C222 H22I 0.9900 .
C223 C224 1.558(12) .
C223 H22J 0.9900 .
C223 H22K 0.9900 .
C224 H22L 0.9800 .
C224 H22M 0.9800 .
C224 H22N 0.9800 .
C13B C14B 1.387(12) .
C13B C18B 1.392(12) .
C14B C15B 1.403(12) .
C14B H14B 0.9500 .
C15B O04B 1.380(11) .
C15B C16B 1.384(12) .
O04B C19B 1.429(13) .
C19B C20B 1.508(14) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B C21B 1.609(14) .
C20B H20G 0.9900 .
C20B H20H 0.9900 .
C21B H21J 0.9800 .
C21B H21K 0.9800 .
C21B H21L 0.9800 .
C16B C17B 1.386(12) .
C16B H16B 0.9500 .
C18B C17B 1.392(12) .
C18B H18B 0.9500 .
C17B O05B 1.375(12) .
O05B C22B 1.435(14) .
C22B C23B 1.508(13) .
C22B H22O 0.9900 .
C22B H22P 0.9900 .
C23B C24B 1.554(14) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C304 C305 1.405(7) .
C304 C309 1.421(7) .
C305 C306 1.354(7) .
C305 H305 0.9500 .
C306 C307 1.407(7) .
C307 C308 1.390(7) .
C307 H307 0.9500 .
C309 C308 1.361(7) .
C309 H309 0.9500 .
C308 O303 1.406(5) .
O303 C313 1.421(9) .
O303 C13C 1.431(9) .
C313 C314 1.379(11) .
C313 C318 1.383(11) .
C314 C315 1.419(11) .
C314 H14C 0.9500 .
C315 O304 1.362(10) .
C315 C316 1.366(11) .
O304 C319 1.462(11) .
C319 C320 1.515(13) .
C319 H19E 0.9900 .
C319 H19F 0.9900 .
C320 C321 1.556(12) .
C320 H20I 0.9900 .
C320 H20J 0.9900 .
C321 H21M 0.9800 .
C321 H21N 0.9800 .
C321 H21O 0.9800 .
C316 C317 1.377(10) .
C316 H16C 0.9500 .
C318 C317 1.391(10) .
C318 H18C 0.9500 .
C317 O305 1.364(10) .
O305 C322 1.435(11) .
C322 C323 1.524(12) .
C322 H22Q 0.9900 .
C322 H22R 0.9900 .
C323 C324 1.551(13) .
C323 H23E 0.9900 .
C323 H23F 0.9900 .
C324 H24G 0.9800 .
C324 H24H 0.9800 .
C324 H24I 0.9800 .
C13C C18C 1.373(11) .
C13C C14C 1.390(11) .
C14C C15C 1.418(11) .
C14C H314 0.9500 .
C15C O04C 1.364(11) .
C15C C16C 1.377(11) .
O04C C19C 1.454(12) .
C19C C20C 1.513(13) .
C19C H31A 0.9900 .
C19C H31B 0.9900 .
C20C C21C 1.550(13) .
C20C H32A 0.9900 .
C20C H32B 0.9900 .
C21C H32C 0.9800 .
C21C H32D 0.9800 .
C21C H32E 0.9800 .
C16C C17C 1.376(10) .
C16C H316 0.9500 .
C18C C17C 1.400(10) .
C18C H318 0.9500 .
C17C O05C 1.376(10) .
O05C C22C 1.451(11) .
C22C C23C 1.528(12) .
C22C H32F 0.9900 .
C22C H32G 0.9900 .
C23C C24C 1.499(13) .
C23C H32H 0.9900 .
C23C H32I 0.9900 .
C24C H32J 0.9800 .
C24C H32K 0.9800 .
C24C H32L 0.9800 .
Mn3 N401 2.071(3) .
Mn3 N501 2.072(4) .
Mn3 N601 2.079(4) .
Mn3 N3 2.233(4) .
N3 C401 1.477(5) .
N3 C501 1.486(7) .
N3 C601 1.497(6) .
C401 C402 1.531(6) .
C401 H40C 0.9900 .
C401 H40D 0.9900 .
C402 N401 1.474(5) .
C402 H40A 0.9900 .
C402 H40B 0.9900 .
N401 C403 1.318(5) .
O401 C403 1.250(5) .
O401 K1 2.620(3) 3_455
C403 C404 1.525(6) .
C501 C502 1.530(7) .
C501 H50C 0.9900 .
C501 H50D 0.9900 .
C502 N501 1.448(7) .
C502 H50A 0.9900 .
C502 H50B 0.9900 .
N501 C503 1.324(7) .
O501 C503 1.251(7) .
C503 C504 1.523(8) .
C601 C602 1.529(7) .
C601 H60C 0.9900 .
C601 H60D 0.9900 .
C602 N601 1.454(6) .
C602 H60A 0.9900 .
C602 H60B 0.9900 .
N601 C603 1.322(6) .
O601 C603 1.240(5) .
O601 K2 2.647(3) 3_455
C603 C604 1.512(6) .
Mn4 N402 2.075(4) .
Mn4 N602 2.076(5) .
Mn4 N502 2.083(5) .
Mn4 N4 2.252(4) .
N4 C511 1.458(8) .
N4 C611 1.491(8) .
N4 C411 1.493(6) .
C412 N402 1.478(6) .
C412 C411 1.497(7) .
C412 H41C 0.9900 .
C412 H41D 0.9900 .
C411 H41E 0.9900 .
C411 H41F 0.9900 .
N402 C410 1.323(5) .
O402 C410 1.253(5) .
O402 K3 2.602(3) .
C410 C406 1.516(6) .
C511 C512 1.538(10) .
C511 H51A 0.9900 .
C511 H51B 0.9900 .
C512 N502 1.469(6) .
C512 H51C 0.9900 .
C512 H51D 0.9900 .
N502 C510 1.324(8) .
O502 C510 1.231(7) .
O502 K4 2.650(4) .
C510 C506 1.532(6) .
C611 C612 1.511(7) .
C611 H61A 0.9900 .
C611 H61B 0.9900 .
C612 N602 1.476(6) .
C612 H61C 0.9900 .
C612 H61D 0.9900 .
N602 C610 1.317(6) .
O602 C610 1.291(6) .
C610 C606 1.490(6) .
C404 C409 1.389(6) .
C404 C405 1.397(6) .
C405 C406 1.397(6) .
C405 H405 0.9500 .
C406 C407 1.384(6) .
C407 C408 1.398(6) .
C407 H407 0.9500 .
C409 C408 1.387(6) .
C409 H409 0.9500 .
C408 O403 1.385(5) .
O403 C413 1.403(5) .
C413 C414 1.383(6) .
C413 C418 1.386(6) .
C414 C415 1.399(6) .
C414 H414 0.9500 .
C415 O404 1.353(5) .
C415 C416 1.389(6) .
O404 C419 1.438(6) .
C419 C420 1.514(7) .
C419 H41A 0.9900 .
C419 H41B 0.9900 .
C420 C421 1.523(8) .
C420 H42A 0.9900 .
C420 H42B 0.9900 .
C421 H42C 0.9800 .
C421 H42D 0.9800 .
C421 H42E 0.9800 .
C416 C417 1.370(7) .
C416 H416 0.9500 .
C418 C417 1.399(6) .
C418 H418 0.9500 .
C417 O405 1.369(6) .
O405 C22D 1.380(11) .
O405 C422 1.421(9) .
C422 C423 1.525(11) .
C422 H42F 0.9900 .
C422 H42G 0.9900 .
C423 C424 1.549(14) .
C423 H42H 0.9900 .
C423 H42I 0.9900 .
C424 H42J 0.9800 .
C424 H42K 0.9800 .
C424 H42L 0.9800 .
C22D C23D 1.521(13) .
C22D H22S 0.9900 .
C22D H22T 0.9900 .
C23D C24D 1.537(15) .
C23D H23G 0.9900 .
C23D H23H 0.9900 .
C24D H24J 0.9800 .
C24D H24K 0.9800 .
C24D H24L 0.9800 .
C504 C509 1.393(7) .
C504 C505 1.398(6) .
C505 C506 1.392(8) .
C505 H505 0.9500 .
C506 C507 1.389(7) .
C507 C508 1.386(6) .
C507 H507 0.9500 .
C509 C508 1.371(8) .
C509 H509 0.9500 .
C508 O503 1.375(6) .
O503 C13E 1.402(10) .
O503 C513 1.423(9) .
C513 C514 1.386(11) .
C513 C518 1.387(11) .
C514 C515 1.388(10) .
C514 H514 0.9500 .
C515 C516 1.372(10) .
C515 O504 1.375(9) .
O504 C519 1.415(11) .
C519 C520 1.538(11) .
C519 H51E 0.9900 .
C519 H51F 0.9900 .
C520 C521 1.529(12) .
C520 H52A 0.9900 .
C520 H52B 0.9900 .
C521 H52C 0.9800 .
C521 H52D 0.9800 .
C521 H52E 0.9800 .
C516 C517 1.388(10) .
C516 H516 0.9500 .
C518 C517 1.400(10) .
C518 H518 0.9500 .
C517 O505 1.356(10) .
O505 C522 1.385(11) .
C522 C523 1.515(11) .
C522 H52F 0.9900 .
C522 H52G 0.9900 .
C523 C524 1.562(13) .
C523 H52H 0.9900 .
C523 H52I 0.9900 .
C524 H52J 0.9800 .
C524 H52K 0.9800 .
C524 H52L 0.9800 .
C13E C14E 1.366(11) .
C13E C18E 1.379(11) .
C14E C15E 1.400(11) .
C14E H14E 0.9500 .
C15E O04E 1.383(11) .
C15E C16E 1.387(11) .
O04E C19E 1.440(11) .
C19E C20E 1.515(13) .
C19E H19G 0.9900 .
C19E H19H 0.9900 .
C20E C21E 1.578(14) .
C20E H20K 0.9900 .
C20E H20L 0.9900 .
C21E H21P 0.9800 .
C21E H21Q 0.9800 .
C21E H21R 0.9800 .
C16E C17E 1.372(11) .
C16E H16E 0.9500 .
C18E C17E 1.403(11) .
C18E H18E 0.9500 .
C17E O05E 1.351(11) .
O05E C22E 1.422(11) .
C22E C23E 1.501(12) .
C22E H22U 0.9900 .
C22E H22V 0.9900 .
C23E C24E 1.555(13) .
C23E H23I 0.9900 .
C23E H23J 0.9900 .
C24E H24M 0.9800 .
C24E H24N 0.9800 .
C24E H24O 0.9800 .
C604 C609 1.392(6) .
C604 C605 1.406(6) .
C605 C606 1.393(7) .
C605 H605 0.9500 .
C606 C607 1.399(7) .
C607 C608 1.383(6) .
C607 H607 0.9500 .
C609 C608 1.387(6) .
C609 H609 0.9500 .
C608 O603 1.398(5) .
O603 C613 1.365(5) .
C613 C614 1.379(6) .
C613 C618 1.404(6) .
C614 C615 1.401(7) .
C614 H614 0.9500 .
C615 O604 1.363(6) .
C615 C616 1.404(7) .
O604 C619 1.436(7) .
O604 C19F 1.442(14) .
C619 C620 1.502(8) .
C619 H19I 0.9900 .
C619 H19J 0.9900 .
C620 C621 1.518(10) .
C620 H20M 0.9900 .
C620 H20N 0.9900 .
C621 H21S 0.9800 .
C621 H21T 0.9800 .
C621 H21U 0.9800 .
C19F C20F 1.503(14) .
C19F H61E 0.9900 .
C19F H61F 0.9900 .
C20F C21F 1.544(15) .
C20F H62A 0.9900 .
C20F H62B 0.9900 .
C21F H62C 0.9800 .
C21F H62D 0.9800 .
C21F H62E 0.9800 .
C616 C617 1.389(6) .
C616 H616 0.9500 .
C618 C617 1.376(6) .
C618 H618 0.9500 .
C617 O605 1.362(5) .
O605 C622 1.433(10) .
O605 C22F 1.438(13) .
C622 C623 1.540(10) .
C622 H62F 0.9900 .
C622 H62G 0.9900 .
C623 C624 1.555(11) .
C623 H62H 0.9900 .
C623 H62I 0.9900 .
C624 H62J 0.9800 .
C624 H62K 0.9800 .
C624 H62L 0.9800 .
C22F C23F 1.532(13) .
C22F H22W 0.9900 .
C22F H22Z 0.9900 .
C23F C24F 1.556(14) .
C23F H23K 0.9900 .
C23F H23L 0.9900 .
C24F H24P 0.9800 .
C24F H24Q 0.9800 .
C24F H24R 0.9800 .
K1 O401 2.620(3) 3_545
K1 O1Z 2.687(3) 4
K1 O1Y 2.752(4) 4
K1 O1S 2.767(4) .
K1 O1W 2.815(3) 4
K1 C1W 3.303(5) 4
K1 C1Y 3.458(5) 4
K1 K2 3.7297(10) 4
K2 O1Z 2.642(3) .
K2 O601 2.647(3) 3_545
K2 O1Y 2.767(4) .
K2 O1X 2.796(4) .
K2 O1W 2.841(3) .
K2 C1W 3.305(5) .
K2 C1Y 3.402(5) .
K2 C1X 3.450(5) .
K2 K1 3.7296(10) 4_454
K3 O1N 2.289(15) .
K3 O1Q 2.715(11) .
K3 O1P 2.75(2) .
K3 O1T 2.762(6) .
K3 O1U 2.776(5) .
K3 O1M 2.954(15) .
K3 O1V 2.957(7) 2_565
K3 C1V 3.183(7) 2_565
K3 C1Q 3.307(6) .
K3 C1O 3.365(19) 2_565
K4 O1U 2.580(5) 2_564
K4 O1O 2.620(13) .
K4 O1V 2.663(5) .
K4 O1P 2.69(3) 2_564
K4 O1Q 2.795(15) 2_564
K4 O1M 2.854(19) 2_564
K4 O1N 3.064(15) 2_564
K4 C1P 3.202(12) 2_564
K4 C1O 3.256(16) .
K4 K3 3.4996(14) 2_564
O1Z C1Z 1.218(5) .
O1Z K1 2.687(3) 4_454
N1Z C1Z 1.303(6) .
N1Z C2Z 1.444(6) .
N1Z C3Z 1.464(7) .
C1Z H1Z 0.9500 .
C2Z H2Z1 0.9800 .
C2Z H2Z2 0.9800 .
C2Z H2Z3 0.9800 .
C2Z H2Z4 0.9800 .
C2Z H2Z5 0.9800 .
C2Z H2Z6 0.9800 .
C3Z H3Z1 0.9800 .
C3Z H3Z2 0.9800 .
C3Z H3Z3 0.9800 .
C3Z H3Z4 0.9800 .
C3Z H3Z5 0.9800 .
C3Z H3Z6 0.9800 .
O1Y C1Y 1.218(6) .
O1Y K1 2.752(4) 4_454
N1Y C1Y 1.331(6) .
N1Y C2Y 1.445(7) .
N1Y C3Y 1.456(7) .
C1Y K1 3.458(5) 4_454
C1Y H1Y 0.9500 .
C2Y H2Y1 0.9800 .
C2Y H2Y2 0.9800 .
C2Y H2Y3 0.9800 .
C2Y H2Y4 0.9800 .
C2Y H2Y5 0.9800 .
C2Y H2Y6 0.9800 .
C3Y H3Y1 0.9800 .
C3Y H3Y2 0.9800 .
C3Y H3Y3 0.9800 .
C3Y H3Y4 0.9800 .
C3Y H3Y5 0.9800 .
C3Y H3Y6 0.9800 .
O1X C1X 1.234(6) .
N1X C1X 1.342(6) .
N1X C2X 1.434(7) .
N1X C3X 1.440(7) .
C1X H1X 0.9500 .
C2X H2X1 0.9800 .
C2X H2X2 0.9800 .
C2X H2X3 0.9800 .
C2X H2X4 0.9800 .
C2X H2X5 0.9800 .
C2X H2X6 0.9800 .
C3X H3X1 0.9800 .
C3X H3X2 0.9800 .
C3X H3X3 0.9800 .
C3X H3X4 0.9800 .
C3X H3X5 0.9800 .
C3X H3X6 0.9800 .
O1W C1W 1.222(6) .
O1W K1 2.815(3) 4_454
N1W C1W 1.337(6) .
N1W C3W 1.449(6) .
N1W C2W 1.458(7) .
C1W K1 3.303(5) 4_454
C1W H1W 0.9500 .
C2W H2W1 0.9800 .
C2W H2W2 0.9800 .
C2W H2W3 0.9800 .
C2W H2W4 0.9800 .
C2W H2W5 0.9800 .
C2W H2W6 0.9800 .
C3W H3W1 0.9800 .
C3W H3W2 0.9800 .
C3W H3W3 0.9800 .
C3W H3W4 0.9800 .
C3W H3W5 0.9800 .
C3W H3W6 0.9800 .
O1V C1V 1.280(8) .
O1V K3 2.957(7) 2_564
N1V C1V 1.325(9) .
N1V C3V 1.426(8) .
N1V C2V 1.460(10) .
C1V K3 3.183(7) 2_564
C1V H1V 0.9500 .
C2V H2V1 0.9800 .
C2V H2V2 0.9800 .
C2V H2V3 0.9800 .
C2V H2V4 0.9800 .
C2V H2V5 0.9800 .
C2V H2V6 0.9800 .
C3V H3V1 0.9800 .
C3V H3V2 0.9800 .
C3V H3V3 0.9800 .
C3V H3V4 0.9800 .
C3V H3V5 0.9800 .
C3V H3V6 0.9800 .
O1O C1O 1.235(13) .
N1O C1O 1.341(13) .
N1O C2O 1.441(12) .
N1O C3O 1.447(12) .
C1O K3 3.365(19) 2_564
C1O H1O 0.9500 .
C2O H2O1 0.9800 .
C2O H2O2 0.9800 .
C2O H2O3 0.9800 .
C2O H2O4 0.9800 .
C2O H2O5 0.9800 .
C2O H2O6 0.9800 .
C3O H3O1 0.9800 .
C3O H3O2 0.9800 .
C3O H3O3 0.9800 .
C3O H3O4 0.9800 .
C3O H3O5 0.9800 .
C3O H3O6 0.9800 .
O1U C1U 1.245(8) .
O1U K4 2.580(5) 2_565
N1U C1U 1.337(8) .
N1U C3U 1.451(9) .
N1U C2U 1.466(9) .
C1U H1U 0.9500 .
C2U H2U1 0.9800 .
C2U H2U2 0.9800 .
C2U H2U3 0.9800 .
C2U H2U4 0.9800 .
C2U H2U5 0.9800 .
C2U H2U6 0.9800 .
C3U H3U1 0.9800 .
C3U H3U2 0.9800 .
C3U H3U3 0.9800 .
C3U H3U4 0.9800 .
C3U H3U5 0.9800 .
C3U H3U6 0.9800 .
O1N C1N 1.236(13) .
O1N K4 3.064(15) 2_565
N1N C1N 1.336(13) .
N1N C3N 1.448(13) .
N1N C2N 1.459(13) .
C1N H1N 0.9500 .
C2N H2N1 0.9800 .
C2N H2N2 0.9800 .
C2N H2N3 0.9800 .
C2N H2N4 0.9800 .
C2N H2N5 0.9800 .
C2N H2N6 0.9800 .
C3N H3N1 0.9800 .
C3N H3N2 0.9800 .
C3N H3N3 0.9800 .
C3N H3N4 0.9800 .
C3N H3N5 0.9800 .
C3N H3N6 0.9800 .
O1T C1T 1.223(8) .
N1T C1T 1.338(8) .
N1T C3T 1.452(8) .
N1T C2T 1.453(8) .
C1T H1T 0.9500 .
C2T H2T1 0.9800 .
C2T H2T2 0.9800 .
C2T H2T3 0.9800 .
C2T H2T4 0.9800 .
C2T H2T5 0.9800 .
C2T H2T6 0.9800 .
C3T H3T1 0.9800 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
C3T H3T4 0.9800 .
C3T H3T5 0.9800 .
C3T H3T6 0.9800 .
O1M C1M 1.246(13) .
O1M K4 2.854(18) 2_565
N1M C1M 1.327(13) .
N1M C2M 1.453(12) .
N1M C3M 1.454(12) .
C1M H1M 0.9500 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
C2M H2M4 0.9800 .
C2M H2M5 0.9800 .
C2M H2M6 0.9800 .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
C3M H3M4 0.9800 .
C3M H3M5 0.9800 .
C3M H3M6 0.9800 .
O1S C1S 1.246(6) .
N1S C1S 1.318(6) .
N1S C2S 1.449(6) .
N1S C3S 1.450(6) .
C1S H1S 0.9500 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C2S H2S4 0.9800 .
C2S H2S5 0.9800 .
C2S H2S6 0.9800 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C3S H3S4 0.9800 .
C3S H3S5 0.9800 .
C3S H3S6 0.9800 .
O1Q C1Q 1.241(12) .
O1Q K4 2.795(15) 2_565
N1Q C1Q 1.316(8) .
N1Q C2Q 1.451(8) .
N1Q C3Q 1.453(8) .
C1Q H1Q 0.9500 .
C2Q H2Q1 0.9800 .
C2Q H2Q2 0.9800 .
C2Q H2Q3 0.9800 .
C2Q H2Q4 0.9800 .
C2Q H2Q5 0.9800 .
C2Q H2Q6 0.9800 .
C3Q H3Q1 0.9800 .
C3Q H3Q2 0.9800 .
C3Q H3Q3 0.9800 .
C3Q H3Q4 0.9800 .
C3Q H3Q5 0.9800 .
C3Q H3Q6 0.9800 .
O1P C1P 1.250(14) .
O1P K4 2.69(3) 2_565
N1P C1P 1.317(12) .
N1P C2P 1.450(13) .
N1P C3P 1.460(12) .
C1P K4 3.202(12) 2_565
C1P H1P 0.9500 .
C2P H2P1 0.9800 .
C2P H2P2 0.9800 .
C2P H2P3 0.9800 .
C2P H2P4 0.9800 .
C2P H2P5 0.9800 .
C2P H2P6 0.9800 .
C3P H3P1 0.9800 .
C3P H3P2 0.9800 .
C3P H3P3 0.9800 .
C3P H3P4 0.9800 .
C3P H3P5 0.9800 .
C3P H3P6 0.9800 .
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 0.378 0.225 0.036 283 87 ' '
2 0.878 0.725 0.036 283 87 ' '
3 0.453 -0.012 0.196 94 30 ' '
4 0.953 0.488 0.196 94 30 ' '
5 0.878 0.275 0.536 283 87 ' '
6 0.378 0.775 0.536 283 87 ' '
7 0.953 0.512 0.696 94 30 ' '
8 0.453 1.012 0.696 94 30 ' '
